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 3msp_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQSVPPGDIN TQPSQKIVFN APYDDKHTYH IKITNAGGRR IGWAIKTTNM DATA SEQUENCE RRLSVDPPCG VLDPKEKVLM AVSCDTFNAA TEDLNNDRIT IEWTNTPDGA DATA SEQUENCE AKQFRREWFQ GDGMVRRKNL PIEYNL 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 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 Q N 0.723 120.516 119.800 -0.011 0.000 2.427 2 Q HA 0.206 4.539 4.340 -0.012 0.000 0.232 2 Q C -0.891 175.100 176.000 -0.016 0.000 1.018 2 Q CA -0.851 54.944 55.803 -0.012 0.000 0.965 2 Q CB 0.980 29.712 28.738 -0.011 0.000 1.232 2 Q HN 0.092 8.356 8.270 -0.010 0.000 0.510 3 S N -0.203 115.487 115.700 -0.017 0.000 2.559 3 S HA -0.187 4.267 4.470 -0.026 0.000 0.282 3 S C -0.729 173.858 174.600 -0.022 0.000 1.336 3 S CA 0.096 58.283 58.200 -0.022 0.000 1.037 3 S CB 0.577 63.764 63.200 -0.023 0.000 0.853 3 S HN -0.005 8.296 8.310 -0.016 0.000 0.523 4 V N -1.402 118.496 119.914 -0.027 0.000 2.509 4 V HA 0.250 4.360 4.120 -0.017 0.000 0.289 4 V C -2.389 173.688 176.094 -0.028 0.000 1.026 4 V CA -3.165 59.122 62.300 -0.023 0.000 0.872 4 V CB 0.697 32.508 31.823 -0.020 0.000 1.017 4 V HN 0.112 8.282 8.190 -0.033 0.000 0.436 5 P HA 0.272 4.661 4.420 -0.052 0.000 0.273 5 P C -1.880 175.413 177.300 -0.012 0.000 1.250 5 P CA -1.464 61.617 63.100 -0.032 0.000 0.793 5 P CB -0.186 31.498 31.700 -0.026 0.000 1.011 6 P HA -0.057 4.408 4.420 0.076 0.000 0.271 6 P C -0.170 177.240 177.300 0.183 0.000 1.380 6 P CA -0.317 62.809 63.100 0.044 0.000 0.992 6 P CB -0.640 30.978 31.700 -0.137 0.000 1.230 7 G N 4.603 113.509 108.800 0.177 0.000 2.224 7 G HA2 -0.249 3.782 3.960 0.119 0.000 0.239 7 G HA3 -0.249 3.988 3.960 0.105 -0.214 0.239 7 G C -1.006 174.068 174.900 0.290 0.000 1.240 7 G CA -0.290 44.910 45.100 0.166 0.000 0.896 7 G HN -0.352 8.013 8.290 0.125 0.000 0.496 8 D N 2.322 122.865 120.400 0.238 0.000 2.402 8 D HA -0.267 4.758 4.640 0.642 0.000 0.268 8 D C -0.064 176.226 176.300 -0.017 0.000 1.294 8 D CA 0.891 55.053 54.000 0.271 0.000 0.945 8 D CB -0.436 40.469 40.800 0.174 0.000 1.112 8 D HN 0.049 8.516 8.370 0.161 0.000 0.517 9 I N -0.792 119.561 120.570 -0.361 0.000 2.587 9 I HA -0.224 3.852 4.170 -0.368 -0.127 0.284 9 I C -0.357 175.513 176.117 -0.412 0.000 1.134 9 I CA -0.130 60.831 61.300 -0.565 0.000 1.410 9 I CB 0.006 37.362 38.000 -1.074 0.000 1.392 9 I HN -0.479 7.410 8.210 -0.535 0.000 0.545 10 N N 5.889 124.428 118.700 -0.268 0.000 2.441 10 N HA -0.108 4.540 4.740 -0.153 0.000 0.251 10 N C -0.777 174.598 175.510 -0.226 0.000 1.242 10 N CA 1.176 54.110 53.050 -0.193 0.000 0.898 10 N CB 1.368 39.773 38.487 -0.136 0.000 1.100 10 N HN -0.115 8.122 8.380 -0.238 0.000 0.443 11 T N -0.880 113.574 114.554 -0.167 0.000 2.952 11 T HA 0.663 5.102 4.350 -0.181 -0.198 0.305 11 T C -1.301 173.341 174.700 -0.097 0.000 1.064 11 T CA -1.349 60.658 62.100 -0.155 0.000 1.008 11 T CB 2.618 71.391 68.868 -0.158 0.000 1.078 11 T HN -0.185 7.978 8.240 -0.129 0.000 0.459 12 Q N 2.802 122.554 119.800 -0.080 0.000 2.350 12 Q HA 0.477 4.847 4.340 -0.048 -0.058 0.255 12 Q C -1.997 173.985 176.000 -0.029 0.000 0.951 12 Q CA -2.467 53.307 55.803 -0.049 0.000 0.751 12 Q CB 1.574 30.288 28.738 -0.040 0.000 1.296 12 Q HN 0.092 8.307 8.270 -0.091 0.000 0.453 13 P HA 0.091 4.486 4.420 -0.040 0.000 0.271 13 P C -1.020 176.247 177.300 -0.055 0.000 1.233 13 P CA 0.132 63.205 63.100 -0.046 0.000 0.789 13 P CB 0.812 32.475 31.700 -0.062 0.000 0.951 14 S N -1.197 114.473 115.700 -0.051 0.000 2.470 14 S HA -0.113 4.319 4.470 -0.064 -0.000 0.222 14 S C -0.113 174.464 174.600 -0.038 0.000 1.024 14 S CA 1.630 59.801 58.200 -0.049 0.000 0.931 14 S CB 0.677 63.853 63.200 -0.039 0.000 0.791 14 S HN 0.158 8.440 8.310 -0.046 0.000 0.513 15 Q N -1.582 118.193 119.800 -0.043 0.000 2.713 15 Q HA 0.081 4.398 4.340 -0.038 0.000 0.231 15 Q C -2.169 173.795 176.000 -0.060 0.000 0.637 15 Q CA 0.239 56.018 55.803 -0.040 0.000 1.047 15 Q CB 0.586 29.313 28.738 -0.019 0.000 1.464 15 Q HN -0.499 7.741 8.270 -0.049 0.000 0.347 16 K N -0.371 119.976 120.400 -0.088 0.000 2.426 16 K HA 0.104 4.344 4.320 -0.135 0.000 0.332 16 K C -2.272 174.230 176.600 -0.164 0.000 1.275 16 K CA 0.400 56.616 56.287 -0.119 0.000 1.121 16 K CB 1.891 34.340 32.500 -0.086 0.000 1.395 16 K HN -0.488 7.710 8.250 -0.087 0.000 0.468 17 I N 5.445 125.853 120.570 -0.270 0.000 2.447 17 I HA 0.250 4.261 4.170 -0.265 0.000 0.287 17 I C -2.498 173.254 176.117 -0.609 0.000 1.023 17 I CA -1.388 59.680 61.300 -0.387 0.000 1.083 17 I CB 3.506 41.254 38.000 -0.420 0.000 1.245 17 I HN 0.232 8.266 8.210 -0.294 0.000 0.434 18 V N 9.990 129.634 119.914 -0.451 0.000 2.259 18 V HA 0.150 3.982 4.120 -0.540 -0.036 0.267 18 V C -0.556 175.317 176.094 -0.369 0.000 1.051 18 V CA -2.239 59.813 62.300 -0.413 0.000 0.830 18 V CB -0.772 30.949 31.823 -0.170 0.000 1.080 18 V HN 0.282 8.292 8.190 -0.301 0.000 0.467 19 F N 6.474 126.096 119.950 -0.546 0.000 2.452 19 F HA -0.312 3.209 4.527 -1.677 0.000 0.358 19 F C -0.152 175.705 175.800 0.094 0.000 1.141 19 F CA -0.404 57.180 58.000 -0.693 0.000 1.004 19 F CB -1.900 36.740 39.000 -0.599 0.000 1.046 19 F HN 0.086 7.637 8.300 -1.248 0.000 0.575 20 N N 3.884 122.813 118.700 0.382 0.000 2.492 20 N HA -0.175 4.682 4.740 0.195 0.000 0.260 20 N C -0.676 175.015 175.510 0.302 0.000 1.215 20 N CA 0.518 53.747 53.050 0.297 0.000 0.923 20 N CB 0.967 39.598 38.487 0.239 0.000 1.092 20 N HN -0.382 8.236 8.380 0.396 0.000 0.448 21 A N 2.992 125.807 122.820 -0.008 0.000 2.552 21 A HA -0.055 3.843 4.320 -0.704 0.000 0.241 21 A C -1.671 175.910 177.584 -0.005 0.000 1.103 21 A CA -0.553 51.324 52.037 -0.267 0.000 0.789 21 A CB -0.831 17.976 19.000 -0.322 0.000 1.050 21 A HN -0.243 7.893 8.150 -0.023 0.000 0.515 22 P HA 0.154 4.361 4.420 -0.356 0.000 0.283 22 P C -1.884 175.376 177.300 -0.067 0.000 1.278 22 P CA -0.984 62.000 63.100 -0.192 0.000 0.834 22 P CB 1.571 33.205 31.700 -0.110 0.000 1.150 23 Y N -3.522 116.793 120.300 0.026 0.000 2.756 23 Y HA 0.118 4.755 4.550 0.146 0.000 0.300 23 Y C 0.025 175.908 175.900 -0.029 0.000 1.113 23 Y CA -1.935 56.173 58.100 0.012 0.000 1.291 23 Y CB -0.460 37.855 38.460 -0.243 0.000 1.175 23 Y HN 0.102 8.270 8.280 -0.187 0.000 0.534 24 D N -0.610 119.845 120.400 0.091 0.000 2.349 24 D HA 0.031 4.698 4.640 0.044 0.000 0.214 24 D C -0.757 175.568 176.300 0.042 0.000 1.063 24 D CA 0.676 54.701 54.000 0.042 0.000 0.847 24 D CB 0.516 41.314 40.800 -0.003 0.000 0.933 24 D HN 0.011 8.329 8.370 0.055 0.084 0.513 25 D N -1.586 118.853 120.400 0.065 0.000 2.663 25 D HA 0.026 4.690 4.640 0.040 0.000 0.233 25 D C -1.537 174.800 176.300 0.061 0.000 1.240 25 D CA -0.451 53.569 54.000 0.034 0.000 0.774 25 D CB 2.924 43.707 40.800 -0.027 0.000 1.443 25 D HN -0.636 7.733 8.370 0.112 0.068 0.441 26 K N 1.792 122.218 120.400 0.044 0.000 2.367 26 K HA -0.204 4.359 4.320 0.086 -0.191 0.275 26 K C -0.611 176.008 176.600 0.032 0.000 1.125 26 K CA 0.931 57.247 56.287 0.048 0.000 1.133 26 K CB -0.902 31.608 32.500 0.018 0.000 0.875 26 K HN 0.240 8.508 8.250 0.029 0.000 0.467 27 H N 7.438 126.466 119.070 -0.070 0.000 2.597 27 H HA 0.246 4.653 4.556 -0.247 0.000 0.303 27 H C -0.804 174.290 175.328 -0.391 0.000 1.057 27 H CA -1.863 54.037 56.048 -0.246 0.000 1.261 27 H CB 1.087 30.707 29.762 -0.237 0.000 1.397 27 H HN -0.050 8.332 8.280 0.171 0.000 0.461 28 T N 11.246 125.704 114.554 -0.160 0.000 2.727 28 T HA 0.011 4.303 4.350 -0.207 -0.066 0.298 28 T C -1.213 173.172 174.700 -0.525 0.000 0.942 28 T CA 0.262 62.192 62.100 -0.282 0.000 0.997 28 T CB -0.341 68.407 68.868 -0.201 0.000 0.917 28 T HN 0.363 8.587 8.240 -0.027 0.000 0.487 29 Y N 6.898 126.986 120.300 -0.353 0.000 2.365 29 Y HA -0.030 4.326 4.550 -0.323 0.000 0.340 29 Y C -0.075 175.718 175.900 -0.178 0.000 1.016 29 Y CA -0.546 57.387 58.100 -0.277 0.000 1.196 29 Y CB 0.742 39.132 38.460 -0.117 0.000 1.167 29 Y HN -0.150 8.100 8.280 -0.049 0.000 0.509 30 H N 4.997 124.131 119.070 0.107 0.000 2.722 30 H HA 0.474 5.342 4.556 0.070 -0.270 0.328 30 H C 0.065 175.440 175.328 0.079 0.000 1.067 30 H CA -0.269 55.824 56.048 0.076 0.000 1.447 30 H CB 0.570 30.359 29.762 0.045 0.000 1.469 30 H HN 0.470 8.684 8.280 -0.109 0.000 0.544 31 I N 2.877 123.557 120.570 0.184 0.000 2.648 31 I HA 0.238 4.459 4.170 0.084 0.000 0.304 31 I C -0.837 175.299 176.117 0.033 0.000 1.009 31 I CA -1.247 60.106 61.300 0.088 0.000 1.114 31 I CB 2.849 40.883 38.000 0.057 0.000 1.293 31 I HN 0.047 8.272 8.210 0.199 0.105 0.449 32 K N 4.140 124.531 120.400 -0.016 0.000 2.307 32 K HA 0.495 4.785 4.320 -0.050 0.000 0.263 32 K C -1.180 175.345 176.600 -0.125 0.000 0.973 32 K CA -0.953 55.300 56.287 -0.057 0.000 0.846 32 K CB 1.359 33.833 32.500 -0.043 0.000 1.100 32 K HN -0.120 8.121 8.250 -0.015 0.000 0.438 33 I N 4.756 125.220 120.570 -0.175 0.000 2.785 33 I HA 0.895 5.119 4.170 -0.280 -0.222 0.302 33 I C -1.103 174.864 176.117 -0.249 0.000 1.069 33 I CA -1.658 59.472 61.300 -0.284 0.000 1.045 33 I CB 4.434 42.148 38.000 -0.475 0.000 1.236 33 I HN 0.110 8.234 8.210 -0.143 0.000 0.429 34 T N 4.199 118.588 114.554 -0.276 0.000 2.923 34 T HA 0.544 4.999 4.350 -0.176 -0.210 0.311 34 T C -1.718 172.840 174.700 -0.235 0.000 1.183 34 T CA -1.023 60.954 62.100 -0.206 0.000 1.020 34 T CB 3.141 71.925 68.868 -0.140 0.000 1.165 34 T HN 0.052 8.092 8.240 -0.332 0.000 0.482 35 N N 4.045 122.645 118.700 -0.167 0.000 2.415 35 N HA 0.040 4.658 4.740 -0.205 0.000 0.246 35 N C -0.706 174.753 175.510 -0.084 0.000 1.078 35 N CA -0.926 52.041 53.050 -0.137 0.000 0.942 35 N CB 0.643 39.089 38.487 -0.068 0.000 1.140 35 N HN 0.006 8.311 8.380 -0.126 0.000 0.501 36 A N 5.598 128.369 122.820 -0.082 0.000 2.411 36 A HA 0.183 4.479 4.320 -0.041 0.000 0.251 36 A C -0.595 176.988 177.584 -0.002 0.000 1.317 36 A CA -0.638 51.375 52.037 -0.039 0.000 0.904 36 A CB -0.215 18.761 19.000 -0.039 0.000 0.993 36 A HN 0.155 8.233 8.150 -0.121 0.000 0.504 37 G N -1.400 107.405 108.800 0.009 0.000 2.642 37 G HA2 0.274 4.252 3.960 0.031 0.000 0.291 37 G HA3 0.274 4.263 3.960 0.048 0.000 0.291 37 G C -0.533 174.373 174.900 0.010 0.000 1.345 37 G CA -1.185 43.931 45.100 0.027 0.000 1.043 37 G HN -0.854 7.524 8.290 -0.006 -0.091 0.528 38 G N -2.744 106.061 108.800 0.008 0.000 2.656 38 G HA2 0.140 4.099 3.960 -0.002 0.000 0.211 38 G HA3 0.140 4.098 3.960 -0.003 0.000 0.211 38 G C -0.527 174.371 174.900 -0.004 0.000 1.137 38 G CA -0.152 44.948 45.100 -0.001 0.000 0.802 38 G HN 0.409 8.706 8.290 0.012 0.000 0.527 39 R N -1.764 118.733 120.500 -0.006 0.000 2.960 39 R HA 0.344 4.677 4.340 -0.012 0.000 0.249 39 R C -0.528 175.769 176.300 -0.005 0.000 1.192 39 R CA -2.333 53.758 56.100 -0.015 0.000 1.035 39 R CB 2.183 32.460 30.300 -0.038 0.000 1.234 39 R HN -0.509 7.760 8.270 -0.000 0.000 0.493 40 R N -1.728 118.763 120.500 -0.015 0.000 2.893 40 R HA 0.164 4.670 4.340 0.043 -0.140 0.279 40 R C -0.449 175.857 176.300 0.010 0.000 1.076 40 R CA 0.194 56.300 56.100 0.010 0.000 1.203 40 R CB 0.885 31.186 30.300 0.002 0.000 1.137 40 R HN 0.237 8.489 8.270 -0.030 0.000 0.541 41 I N -7.753 112.878 120.570 0.101 0.000 2.722 41 I HA 0.462 4.767 4.170 0.036 -0.113 0.292 41 I C -1.835 174.510 176.117 0.381 0.000 1.267 41 I CA -1.437 59.974 61.300 0.185 0.000 1.036 41 I CB 3.939 42.133 38.000 0.323 0.000 1.281 41 I HN -0.110 8.191 8.210 0.152 0.000 0.423 42 G N 3.957 112.998 108.800 0.402 0.000 2.350 42 G HA2 0.494 5.091 3.960 0.759 0.000 0.306 42 G HA3 0.494 5.025 3.960 0.951 0.000 0.306 42 G C -1.183 174.311 174.900 0.991 0.000 1.094 42 G CA -0.969 44.601 45.100 0.783 0.000 0.953 42 G HN 0.042 8.448 8.290 0.194 0.000 0.420 43 W N 3.716 125.421 121.300 0.675 0.000 2.719 43 W HA 0.959 6.221 4.660 0.733 -0.163 0.352 43 W C -2.983 173.695 176.519 0.265 0.000 1.085 43 W CA -3.779 53.898 57.345 0.553 0.000 1.187 43 W CB 2.134 31.811 29.460 0.361 0.000 1.417 43 W HN 0.186 8.669 8.180 0.504 0.000 0.557 44 A N -1.795 121.226 122.820 0.335 0.000 2.572 44 A HA 0.949 5.209 4.320 -0.458 -0.215 0.295 44 A C -2.279 175.411 177.584 0.177 0.000 1.072 44 A CA -1.514 50.467 52.037 -0.093 0.000 0.691 44 A CB 3.886 22.699 19.000 -0.312 0.000 1.291 44 A HN 0.368 8.907 8.150 0.649 0.000 0.404 45 I N -1.013 119.595 120.570 0.064 0.000 2.693 45 I HA 1.100 5.650 4.170 0.213 -0.252 0.303 45 I C 0.058 176.210 176.117 0.058 0.000 1.025 45 I CA -2.995 58.389 61.300 0.141 0.000 1.086 45 I CB 2.814 40.924 38.000 0.183 0.000 1.268 45 I HN -0.213 7.938 8.210 -0.098 0.000 0.440 46 K N 3.971 124.418 120.400 0.077 0.000 2.535 46 K HA 0.354 4.687 4.320 0.022 0.000 0.251 46 K C -1.816 174.815 176.600 0.052 0.000 0.942 46 K CA -1.070 55.244 56.287 0.045 0.000 0.798 46 K CB 3.762 36.287 32.500 0.041 0.000 1.267 46 K HN 0.211 8.527 8.250 0.109 0.000 0.434 47 T N -1.107 113.469 114.554 0.037 0.000 2.908 47 T HA 0.619 5.146 4.350 0.047 -0.149 0.290 47 T C 1.494 176.209 174.700 0.025 0.000 1.034 47 T CA -2.855 59.268 62.100 0.039 0.000 1.010 47 T CB 2.976 71.870 68.868 0.044 0.000 1.068 47 T HN 0.093 8.347 8.240 0.024 0.000 0.481 48 T N 0.262 114.831 114.554 0.025 0.000 2.778 48 T HA -0.320 4.038 4.350 0.014 0.000 0.269 48 T C 0.347 175.050 174.700 0.005 0.000 1.050 48 T CA 2.604 64.712 62.100 0.014 0.000 1.137 48 T CB -0.091 68.785 68.868 0.014 0.000 0.860 48 T HN 0.094 8.353 8.240 0.032 0.000 0.468 49 N N 0.398 119.101 118.700 0.005 0.000 2.480 49 N HA 0.171 4.907 4.740 -0.008 0.000 0.289 49 N C -1.531 173.977 175.510 -0.003 0.000 1.073 49 N CA -0.451 52.596 53.050 -0.005 0.000 0.885 49 N CB 2.953 41.429 38.487 -0.017 0.000 1.421 49 N HN -0.121 8.237 8.380 0.014 0.031 0.503 50 M N 1.887 121.483 119.600 -0.007 0.000 2.530 50 M HA 0.084 4.562 4.480 -0.004 0.000 0.231 50 M C 0.064 176.357 176.300 -0.012 0.000 1.180 50 M CA 0.278 55.573 55.300 -0.008 0.000 0.985 50 M CB -0.539 32.053 32.600 -0.013 0.000 1.623 50 M HN 0.511 8.795 8.290 -0.009 0.000 0.475 51 R N -1.405 119.087 120.500 -0.013 0.000 2.140 51 R HA 0.130 4.463 4.340 -0.013 0.000 0.200 51 R C 0.716 177.006 176.300 -0.016 0.000 1.069 51 R CA 0.980 57.072 56.100 -0.014 0.000 1.088 51 R CB -0.461 29.830 30.300 -0.016 0.000 1.012 51 R HN -0.014 8.146 8.270 -0.014 0.102 0.500 52 R N -1.343 119.143 120.500 -0.024 0.000 2.055 52 R HA -0.084 4.240 4.340 -0.026 0.000 0.226 52 R C 0.058 176.343 176.300 -0.025 0.000 1.135 52 R CA 1.042 57.121 56.100 -0.034 0.000 0.959 52 R CB 0.485 30.743 30.300 -0.070 0.000 0.854 52 R HN -0.185 8.069 8.270 -0.026 0.000 0.431 53 L N -2.268 118.945 121.223 -0.016 0.000 2.375 53 L HA 0.488 5.013 4.340 -0.027 -0.201 0.271 53 L C -0.631 176.236 176.870 -0.005 0.000 1.107 53 L CA -0.291 54.543 54.840 -0.009 0.000 0.806 53 L CB 1.350 43.421 42.059 0.021 0.000 1.146 53 L HN -0.818 7.404 8.230 -0.013 0.000 0.447 54 S N 1.485 117.180 115.700 -0.008 0.000 2.789 54 S HA 0.293 4.763 4.470 0.000 0.000 0.286 54 S C -1.740 172.868 174.600 0.012 0.000 1.153 54 S CA -0.910 57.289 58.200 -0.001 0.000 1.084 54 S CB 0.835 64.032 63.200 -0.006 0.000 1.036 54 S HN 0.074 8.372 8.310 -0.020 0.000 0.484 55 V N 1.548 121.478 119.914 0.026 0.000 2.347 55 V HA 0.835 5.245 4.120 0.063 -0.252 0.280 55 V C -1.187 174.934 176.094 0.045 0.000 1.021 55 V CA -2.238 60.094 62.300 0.054 0.000 0.847 55 V CB 0.922 32.793 31.823 0.081 0.000 0.990 55 V HN 0.325 8.526 8.190 0.018 0.000 0.444 56 D N 6.699 127.138 120.400 0.064 0.000 2.934 56 D HA 0.424 5.182 4.640 0.017 -0.108 0.230 56 D C -2.323 174.040 176.300 0.104 0.000 1.204 56 D CA -1.699 52.332 54.000 0.051 0.000 0.873 56 D CB 2.781 43.597 40.800 0.028 0.000 1.645 56 D HN -0.192 8.226 8.370 0.079 0.000 0.502 57 P HA 0.321 4.724 4.420 -0.027 0.000 0.276 57 P C -1.915 175.329 177.300 -0.094 0.000 1.235 57 P CA -1.542 61.557 63.100 -0.001 0.000 0.772 57 P CB -0.063 31.631 31.700 -0.009 0.000 0.871 58 P HA -0.099 4.264 4.420 -0.096 0.000 0.215 58 P C -0.984 175.993 177.300 -0.538 0.000 1.157 58 P CA 1.340 64.305 63.100 -0.225 0.000 0.863 58 P CB 0.557 32.145 31.700 -0.188 0.000 0.787 59 C N -6.357 112.537 119.300 -0.676 0.000 2.712 59 C HA 0.911 4.774 4.460 -1.306 -0.187 0.308 59 C C -0.969 173.514 174.990 -0.844 0.000 1.201 59 C CA -2.752 55.665 59.018 -1.003 0.000 1.554 59 C CB 4.274 31.354 27.740 -1.100 0.000 2.117 59 C HN -0.675 7.266 8.230 -0.482 0.000 0.480 60 G N 0.626 108.869 108.800 -0.929 0.000 2.495 60 G HA2 0.091 3.974 3.960 -0.129 0.000 0.294 60 G HA3 0.091 3.879 3.960 -0.288 0.000 0.294 60 G C -3.457 171.441 174.900 -0.004 0.000 1.397 60 G CA 0.521 45.413 45.100 -0.347 0.000 0.790 60 G HN 0.158 7.720 8.290 -1.213 0.000 0.486 61 V N -0.471 119.585 119.914 0.237 0.000 2.326 61 V HA 0.633 5.219 4.120 0.428 -0.209 0.281 61 V C -0.183 176.103 176.094 0.321 0.000 1.015 61 V CA -2.305 60.199 62.300 0.340 0.000 0.823 61 V CB 0.858 32.858 31.823 0.296 0.000 1.009 61 V HN 0.193 8.495 8.190 0.187 0.000 0.436 62 L N 8.660 130.116 121.223 0.388 0.000 2.439 62 L HA 0.209 4.688 4.340 0.231 0.000 0.261 62 L C -0.358 176.592 176.870 0.133 0.000 1.153 62 L CA -0.065 54.919 54.840 0.240 0.000 0.808 62 L CB 2.137 44.288 42.059 0.153 0.000 1.126 62 L HN 0.226 8.764 8.230 0.514 0.000 0.460 63 D N -0.422 120.026 120.400 0.080 0.000 2.442 63 D HA 0.327 4.997 4.640 0.049 0.000 0.254 63 D C -1.964 174.349 176.300 0.021 0.000 1.069 63 D CA -2.123 51.905 54.000 0.048 0.000 1.017 63 D CB 1.988 42.813 40.800 0.042 0.000 1.172 63 D HN 0.160 8.574 8.370 0.073 0.000 0.561 64 P HA -0.233 4.187 4.420 0.000 0.000 0.260 64 P C -1.255 176.041 177.300 -0.006 0.000 1.207 64 P CA 1.206 64.307 63.100 0.001 0.000 0.780 64 P CB -0.333 31.368 31.700 0.001 0.000 0.789 65 K N 0.290 120.680 120.400 -0.018 0.000 3.117 65 K HA -0.502 3.962 4.320 -0.039 -0.168 0.269 65 K C -1.562 175.022 176.600 -0.026 0.000 1.098 65 K CA 1.122 57.393 56.287 -0.027 0.000 0.785 65 K CB -1.429 31.059 32.500 -0.019 0.000 1.242 65 K HN 0.146 8.383 8.250 -0.021 0.000 0.491 66 E N -0.987 119.198 120.200 -0.025 0.000 2.204 66 E HA 0.113 4.455 4.350 -0.012 0.000 0.276 66 E C -1.173 175.404 176.600 -0.038 0.000 0.974 66 E CA -0.686 55.705 56.400 -0.016 0.000 0.815 66 E CB 2.496 32.203 29.700 0.011 0.000 1.119 66 E HN -0.504 7.827 8.360 -0.027 0.013 0.393 67 K N 3.606 123.987 120.400 -0.031 0.000 2.138 67 K HA 0.639 5.081 4.320 -0.077 -0.168 0.263 67 K C -0.879 175.705 176.600 -0.027 0.000 0.965 67 K CA -1.083 55.176 56.287 -0.048 0.000 0.868 67 K CB 1.669 34.144 32.500 -0.042 0.000 1.083 67 K HN 0.250 8.489 8.250 -0.018 0.000 0.443 68 V N 3.595 123.482 119.914 -0.046 0.000 2.971 68 V HA 0.244 4.378 4.120 0.024 0.000 0.309 68 V C -2.283 173.804 176.094 -0.011 0.000 1.130 68 V CA -1.806 60.493 62.300 -0.001 0.000 0.964 68 V CB 3.376 35.230 31.823 0.051 0.000 1.029 68 V HN 0.306 8.444 8.190 -0.086 0.000 0.427 69 L N 5.653 126.894 121.223 0.031 0.000 2.322 69 L HA 0.749 5.272 4.340 0.019 -0.172 0.279 69 L C -0.722 176.212 176.870 0.108 0.000 1.036 69 L CA -1.582 53.282 54.840 0.040 0.000 0.807 69 L CB 1.475 43.536 42.059 0.003 0.000 1.226 69 L HN 0.055 8.314 8.230 0.049 0.000 0.433 70 M N 2.401 122.079 119.600 0.130 0.000 2.662 70 M HA 0.246 4.843 4.480 0.194 0.000 0.310 70 M C -2.190 174.228 176.300 0.196 0.000 1.204 70 M CA -1.006 54.396 55.300 0.170 0.000 0.891 70 M CB 5.058 37.743 32.600 0.141 0.000 1.732 70 M HN 0.035 8.394 8.290 0.115 0.000 0.467 71 A N 1.992 124.906 122.820 0.156 0.000 2.375 71 A HA 0.453 4.943 4.320 0.078 -0.123 0.291 71 A C -2.943 174.674 177.584 0.055 0.000 1.160 71 A CA -1.104 50.992 52.037 0.098 0.000 0.747 71 A CB 2.582 21.638 19.000 0.093 0.000 1.170 71 A HN 0.295 8.536 8.150 0.151 0.000 0.458 72 V N 5.665 125.599 119.914 0.033 0.000 2.239 72 V HA 0.485 4.806 4.120 0.021 -0.188 0.267 72 V C -1.377 174.665 176.094 -0.087 0.000 1.056 72 V CA -2.565 59.741 62.300 0.010 0.000 0.830 72 V CB 1.020 32.891 31.823 0.079 0.000 1.090 72 V HN -0.159 8.048 8.190 0.029 0.000 0.459 73 S N 9.242 124.897 115.700 -0.076 0.000 2.580 73 S HA 0.282 4.803 4.470 -0.113 -0.119 0.274 73 S C -1.133 173.402 174.600 -0.107 0.000 1.329 73 S CA 0.358 58.505 58.200 -0.089 0.000 1.036 73 S CB 0.922 64.096 63.200 -0.044 0.000 0.919 73 S HN -0.010 8.276 8.310 -0.039 0.000 0.515 74 C N 3.893 123.144 119.300 -0.083 0.000 2.356 74 C HA 0.458 4.880 4.460 -0.062 0.000 0.324 74 C C -0.694 174.339 174.990 0.072 0.000 1.167 74 C CA -2.625 56.365 59.018 -0.046 0.000 1.420 74 C CB 1.888 29.560 27.740 -0.113 0.000 2.036 74 C HN 0.026 8.232 8.230 -0.041 0.000 0.435 75 D N 6.640 127.071 120.400 0.052 0.000 2.478 75 D HA -0.102 4.589 4.640 0.085 0.000 0.234 75 D C 0.025 176.452 176.300 0.213 0.000 1.154 75 D CA 2.449 56.504 54.000 0.093 0.000 0.874 75 D CB 1.629 42.460 40.800 0.051 0.000 1.198 75 D HN -0.086 8.290 8.370 0.010 0.000 0.455 76 T N -1.479 113.205 114.554 0.217 0.000 2.791 76 T HA -0.190 4.463 4.350 0.359 -0.088 0.323 76 T C -1.113 173.828 174.700 0.401 0.000 1.082 76 T CA 1.323 63.593 62.100 0.285 0.000 1.084 76 T CB 0.793 69.753 68.868 0.152 0.000 0.992 76 T HN 0.029 8.358 8.240 0.147 0.000 0.547 77 F N -1.803 118.180 119.950 0.056 0.000 3.410 77 F HA 0.279 4.814 4.527 0.013 0.000 0.328 77 F C -2.139 173.690 175.800 0.048 0.000 1.099 77 F CA -0.568 57.441 58.000 0.015 0.000 0.841 77 F CB 0.426 39.393 39.000 -0.054 0.000 1.527 77 F HN -0.445 7.890 8.300 0.060 0.000 0.478 78 N N 2.237 120.925 118.700 -0.021 0.000 2.518 78 N HA 0.241 4.845 4.740 -0.226 0.000 0.254 78 N C -0.535 174.943 175.510 -0.054 0.000 0.979 78 N CA -0.535 52.445 53.050 -0.116 0.000 0.930 78 N CB 1.148 39.638 38.487 0.005 0.000 1.152 78 N HN 0.170 8.857 8.380 0.306 -0.123 0.505 79 A N 3.543 126.238 122.820 -0.208 0.000 2.370 79 A HA 0.166 4.588 4.320 0.170 0.000 0.238 79 A C 0.132 177.741 177.584 0.041 0.000 1.289 79 A CA 0.747 52.796 52.037 0.020 0.000 0.885 79 A CB -0.417 18.631 19.000 0.079 0.000 0.961 79 A HN 0.712 8.670 8.150 -0.321 0.000 0.499 80 A N -0.720 122.108 122.820 0.013 0.000 2.072 80 A HA 0.065 4.399 4.320 0.022 0.000 0.216 80 A C 0.355 177.954 177.584 0.025 0.000 1.156 80 A CA 2.212 54.259 52.037 0.017 0.000 0.701 80 A CB 0.265 19.267 19.000 0.003 0.000 0.816 80 A HN 0.013 8.063 8.150 -0.007 0.096 0.458 81 T N -4.490 110.083 114.554 0.032 0.000 3.884 81 T HA 0.143 4.508 4.350 0.025 0.000 0.284 81 T C -1.496 173.224 174.700 0.034 0.000 0.961 81 T CA 0.013 62.130 62.100 0.028 0.000 1.071 81 T CB 0.300 69.181 68.868 0.021 0.000 1.121 81 T HN -0.365 7.870 8.240 0.038 0.027 0.496 82 E N 1.790 122.016 120.200 0.043 0.000 2.278 82 E HA 0.145 4.505 4.350 0.016 0.000 0.272 82 E C -1.391 175.211 176.600 0.003 0.000 0.890 82 E CA -0.244 56.175 56.400 0.031 0.000 0.770 82 E CB 2.676 32.420 29.700 0.072 0.000 1.212 82 E HN -0.315 8.075 8.360 0.050 0.000 0.415 83 D N 3.042 123.431 120.400 -0.019 0.000 2.458 83 D HA -0.111 4.525 4.640 -0.007 0.000 0.243 83 D C -0.266 175.991 176.300 -0.073 0.000 1.146 83 D CA 0.379 54.363 54.000 -0.026 0.000 0.877 83 D CB 0.369 41.157 40.800 -0.019 0.000 1.176 83 D HN 0.022 8.382 8.370 -0.017 0.000 0.461 84 L N 1.999 123.192 121.223 -0.051 0.000 2.637 84 L HA 0.226 4.458 4.340 -0.181 0.000 0.241 84 L C -0.771 176.132 176.870 0.056 0.000 1.398 84 L CA -0.380 54.412 54.840 -0.080 0.000 0.895 84 L CB -0.698 41.283 42.059 -0.131 0.000 1.183 84 L HN -0.215 8.011 8.230 -0.008 0.000 0.497 85 N N -0.812 117.908 118.700 0.034 0.000 2.330 85 N HA 0.145 4.923 4.740 0.064 0.000 0.249 85 N C -0.950 174.575 175.510 0.026 0.000 1.413 85 N CA 0.856 53.931 53.050 0.042 0.000 0.817 85 N CB 0.927 39.431 38.487 0.029 0.000 1.362 85 N HN 0.166 8.547 8.380 0.000 0.000 0.499 86 N N -1.280 117.436 118.700 0.026 0.000 2.143 86 N HA 0.063 4.811 4.740 0.013 0.000 0.229 86 N C -1.835 173.689 175.510 0.024 0.000 1.294 86 N CA -0.052 53.006 53.050 0.014 0.000 0.883 86 N CB 1.324 39.809 38.487 -0.003 0.000 1.148 86 N HN -0.101 8.299 8.380 0.033 0.000 0.511 87 D N 0.878 121.310 120.400 0.054 0.000 2.317 87 D HA 0.182 4.851 4.640 0.047 0.000 0.234 87 D C -1.460 174.856 176.300 0.026 0.000 1.112 87 D CA 0.162 54.200 54.000 0.064 0.000 0.840 87 D CB 0.637 41.531 40.800 0.157 0.000 1.078 87 D HN -0.245 8.172 8.370 0.079 0.000 0.486 88 R N 0.993 121.506 120.500 0.022 0.000 2.604 88 R HA 0.561 5.021 4.340 -0.014 -0.129 0.281 88 R C -1.882 174.435 176.300 0.028 0.000 1.020 88 R CA -1.461 54.645 56.100 0.010 0.000 0.899 88 R CB 3.133 33.439 30.300 0.010 0.000 1.205 88 R HN -0.503 7.785 8.270 0.030 0.000 0.450 89 I N 1.565 122.153 120.570 0.030 0.000 2.918 89 I HA 0.620 4.963 4.170 0.061 -0.136 0.316 89 I C -0.177 175.981 176.117 0.070 0.000 1.001 89 I CA -1.430 59.903 61.300 0.056 0.000 1.142 89 I CB 2.095 40.135 38.000 0.067 0.000 1.356 89 I HN 0.180 8.395 8.210 0.008 0.000 0.524 90 T N 4.249 118.861 114.554 0.097 0.000 2.937 90 T HA 0.351 4.904 4.350 0.122 -0.130 0.297 90 T C -1.563 173.249 174.700 0.186 0.000 0.991 90 T CA -0.350 61.827 62.100 0.127 0.000 0.990 90 T CB 1.458 70.394 68.868 0.113 0.000 0.991 90 T HN 0.165 8.465 8.240 0.100 0.000 0.440 91 I N 7.263 127.973 120.570 0.232 0.000 2.411 91 I HA 0.568 5.124 4.170 0.360 -0.170 0.284 91 I C -1.492 174.932 176.117 0.511 0.000 1.012 91 I CA -1.077 60.421 61.300 0.330 0.000 1.119 91 I CB 1.478 39.603 38.000 0.208 0.000 1.261 91 I HN 0.312 8.648 8.210 0.210 0.000 0.448 92 E N 5.197 125.754 120.200 0.594 0.000 2.277 92 E HA 0.883 5.745 4.350 0.634 -0.132 0.266 92 E C -1.578 175.561 176.600 0.898 0.000 0.901 92 E CA -2.502 54.292 56.400 0.657 0.000 0.782 92 E CB 3.370 33.362 29.700 0.487 0.000 1.228 92 E HN -0.005 8.680 8.360 0.541 0.000 0.424 93 W N -3.300 118.171 121.300 0.285 0.000 3.363 93 W HA 0.732 5.911 4.660 0.477 -0.232 0.306 93 W C -2.457 174.061 176.519 -0.003 0.000 1.253 93 W CA -1.365 56.144 57.345 0.273 0.000 1.195 93 W CB 3.136 32.755 29.460 0.266 0.000 1.366 93 W HN 0.466 8.611 8.180 -0.059 0.000 0.551 94 T N 1.739 116.265 114.554 -0.047 0.000 2.971 94 T HA 0.420 4.544 4.350 -0.378 0.000 0.304 94 T C -0.704 173.915 174.700 -0.135 0.000 1.038 94 T CA -2.124 59.800 62.100 -0.293 0.000 1.007 94 T CB 2.657 71.159 68.868 -0.610 0.000 1.055 94 T HN 0.089 8.475 8.240 0.243 0.000 0.451 95 N N 8.112 126.727 118.700 -0.141 0.000 2.359 95 N HA -0.130 4.712 4.740 -0.082 -0.151 0.261 95 N C 0.465 175.784 175.510 -0.319 0.000 1.267 95 N CA -0.231 52.730 53.050 -0.148 0.000 0.864 95 N CB -0.407 38.013 38.487 -0.112 0.000 1.063 95 N HN 0.478 8.761 8.380 -0.162 0.000 0.474 96 T N 1.070 115.344 114.554 -0.465 0.000 2.900 96 T HA 0.010 3.523 4.350 -1.394 0.000 0.307 96 T C -0.719 173.663 174.700 -0.529 0.000 1.065 96 T CA -1.288 60.281 62.100 -0.886 0.000 1.105 96 T CB 0.240 68.523 68.868 -0.974 0.000 0.979 96 T HN -0.363 7.676 8.240 -0.336 0.000 0.544 97 P HA -0.038 4.287 4.420 -0.158 0.000 0.273 97 P C -1.201 176.022 177.300 -0.129 0.000 1.250 97 P CA -0.771 62.210 63.100 -0.198 0.000 0.793 97 P CB 0.562 32.228 31.700 -0.058 0.000 1.011 98 D N -0.289 120.071 120.400 -0.067 0.000 2.570 98 D HA -0.241 4.368 4.640 -0.051 0.000 0.243 98 D C 0.840 177.128 176.300 -0.020 0.000 1.171 98 D CA 1.526 55.502 54.000 -0.041 0.000 0.879 98 D CB -0.339 40.448 40.800 -0.021 0.000 1.143 98 D HN 0.087 8.424 8.370 -0.055 0.000 0.511 99 G N 1.220 110.007 108.800 -0.022 0.000 2.366 99 G HA2 -0.408 3.552 3.960 0.000 0.000 0.299 99 G HA3 -0.408 3.559 3.960 0.012 0.000 0.299 99 G C -0.571 174.347 174.900 0.030 0.000 1.020 99 G CA 0.179 45.281 45.100 0.003 0.000 1.026 99 G HN 0.186 8.455 8.290 -0.035 0.000 0.512 100 A N -1.453 121.373 122.820 0.011 0.000 2.504 100 A HA -0.060 4.358 4.320 0.164 0.000 0.242 100 A C -0.712 176.986 177.584 0.190 0.000 1.100 100 A CA 0.645 52.749 52.037 0.112 0.000 0.786 100 A CB 0.886 19.863 19.000 -0.039 0.000 1.050 100 A HN -0.574 7.543 8.150 -0.055 0.000 0.512 101 A N -1.227 121.777 122.820 0.307 0.000 2.313 101 A HA -0.026 4.383 4.320 0.147 0.000 0.261 101 A C 0.662 178.396 177.584 0.250 0.000 1.090 101 A CA -0.427 51.741 52.037 0.218 0.000 0.807 101 A CB 0.674 19.767 19.000 0.154 0.000 1.055 101 A HN 0.134 8.544 8.150 0.434 0.000 0.492 102 K N 1.250 121.746 120.400 0.159 0.000 2.502 102 K HA -0.010 4.425 4.320 0.191 0.000 0.244 102 K C -1.044 175.637 176.600 0.136 0.000 1.249 102 K CA 0.527 56.905 56.287 0.152 0.000 1.193 102 K CB -1.112 31.448 32.500 0.100 0.000 1.674 102 K HN 0.210 8.531 8.250 0.118 0.000 0.302 103 Q N 0.318 120.226 119.800 0.180 0.000 2.960 103 Q HA 0.007 4.418 4.340 0.119 0.000 0.206 103 Q C -2.097 173.897 176.000 -0.011 0.000 0.959 103 Q CA 0.279 56.139 55.803 0.094 0.000 1.181 103 Q CB 2.185 30.934 28.738 0.018 0.000 1.778 103 Q HN -0.636 7.758 8.270 0.299 0.055 0.567 104 F N 4.712 124.600 119.950 -0.102 0.000 2.593 104 F HA -0.168 4.218 4.527 -0.236 0.000 0.393 104 F C -1.105 174.343 175.800 -0.587 0.000 1.037 104 F CA 1.172 59.008 58.000 -0.272 0.000 1.195 104 F CB 0.623 39.559 39.000 -0.106 0.000 1.034 104 F HN 0.138 8.581 8.300 0.238 0.000 0.552 105 R N 6.732 126.162 120.500 -1.785 0.000 2.778 105 R HA 0.125 4.024 4.340 -0.735 0.000 0.277 105 R C 0.233 175.826 176.300 -1.178 0.000 0.977 105 R CA -1.132 54.178 56.100 -1.317 0.000 0.950 105 R CB 2.520 31.986 30.300 -1.389 0.000 1.165 105 R HN 0.006 6.525 8.270 -2.918 0.000 0.474 106 R N 3.579 123.724 120.500 -0.593 0.000 2.240 106 R HA -0.098 3.976 4.340 -0.444 0.000 0.203 106 R C 1.633 177.837 176.300 -0.159 0.000 1.011 106 R CA 2.680 58.569 56.100 -0.350 0.000 1.007 106 R CB 0.083 30.265 30.300 -0.197 0.000 0.911 106 R HN 0.618 8.617 8.270 -0.451 0.000 0.468 107 E N -0.732 119.338 120.200 -0.216 0.000 2.268 107 E HA -0.244 4.108 4.350 0.005 0.000 0.195 107 E C 0.686 177.381 176.600 0.157 0.000 0.995 107 E CA 2.438 58.814 56.400 -0.040 0.000 0.836 107 E CB -0.734 28.925 29.700 -0.067 0.000 0.763 107 E HN 0.463 8.560 8.360 -0.374 0.038 0.491 108 W N -4.428 116.895 121.300 0.038 0.000 2.538 108 W HA -0.172 4.474 4.660 -0.023 0.000 0.254 108 W C 1.185 177.736 176.519 0.052 0.000 1.249 108 W CA 0.497 57.861 57.345 0.032 0.000 1.253 108 W CB -0.766 28.684 29.460 -0.017 0.000 1.130 108 W HN -0.697 7.351 8.180 -0.157 0.037 0.618 109 F N -4.551 115.461 119.950 0.104 0.000 2.678 109 F HA 0.078 4.647 4.527 0.070 0.000 0.291 109 F C 0.328 176.149 175.800 0.036 0.000 1.123 109 F CA 0.711 58.750 58.000 0.064 0.000 1.395 109 F CB 0.444 39.480 39.000 0.061 0.000 1.121 109 F HN -0.766 7.687 8.300 0.549 0.177 0.592 110 Q N -1.014 118.910 119.800 0.207 0.000 2.225 110 Q HA 0.146 4.546 4.340 0.101 0.000 0.259 110 Q C -0.404 175.642 176.000 0.078 0.000 0.872 110 Q CA -0.440 55.430 55.803 0.111 0.000 1.042 110 Q CB -0.030 28.755 28.738 0.079 0.000 1.142 110 Q HN -0.676 7.610 8.270 0.224 0.118 0.463 111 G N 0.494 109.341 108.800 0.079 0.000 3.234 111 G HA2 0.148 4.138 3.960 0.049 0.000 0.159 111 G HA3 0.148 4.154 3.960 0.076 0.000 0.159 111 G C -1.194 173.719 174.900 0.022 0.000 1.175 111 G CA -0.445 44.689 45.100 0.056 0.000 0.900 111 G HN -0.556 7.704 8.290 0.089 0.083 0.621 112 D N 0.895 121.300 120.400 0.008 0.000 2.225 112 D HA 0.192 4.825 4.640 -0.013 0.000 0.249 112 D C 0.375 176.650 176.300 -0.041 0.000 1.052 112 D CA -0.016 53.975 54.000 -0.015 0.000 0.909 112 D CB 0.839 41.631 40.800 -0.014 0.000 1.186 112 D HN -0.027 8.354 8.370 0.019 0.000 0.431 113 G N -0.042 108.728 108.800 -0.050 0.000 2.526 113 G HA2 -0.144 3.776 3.960 -0.067 0.000 0.250 113 G HA3 -0.144 3.761 3.960 -0.091 0.000 0.250 113 G C -1.715 173.130 174.900 -0.092 0.000 1.289 113 G CA -0.700 44.355 45.100 -0.075 0.000 0.947 113 G HN -0.165 8.102 8.290 -0.039 0.000 0.517 114 M N 0.015 119.538 119.600 -0.128 0.000 2.591 114 M HA 0.495 4.898 4.480 -0.127 0.000 0.306 114 M C -1.289 174.862 176.300 -0.248 0.000 1.190 114 M CA -1.049 54.159 55.300 -0.153 0.000 0.889 114 M CB 1.662 34.185 32.600 -0.129 0.000 1.728 114 M HN -0.059 8.150 8.290 -0.134 0.000 0.458 115 V N 0.432 120.181 119.914 -0.275 0.000 2.555 115 V HA 0.275 4.082 4.120 -0.522 0.000 0.302 115 V C -0.321 175.519 176.094 -0.424 0.000 1.038 115 V CA -1.545 60.505 62.300 -0.416 0.000 0.887 115 V CB 1.325 32.890 31.823 -0.430 0.000 0.991 115 V HN 0.085 8.155 8.190 -0.200 0.000 0.434 116 R N 6.810 126.871 120.500 -0.732 0.000 2.536 116 R HA 0.344 4.403 4.340 -0.468 0.000 0.279 116 R C -1.834 174.093 176.300 -0.622 0.000 1.001 116 R CA -1.788 53.816 56.100 -0.826 0.000 1.027 116 R CB 2.976 32.405 30.300 -1.452 0.000 1.096 116 R HN 0.086 7.778 8.270 -0.962 0.000 0.502 117 R N 1.695 122.055 120.500 -0.233 0.000 2.561 117 R HA 0.473 5.158 4.340 0.236 -0.204 0.266 117 R C -1.769 174.622 176.300 0.153 0.000 1.091 117 R CA -0.536 55.611 56.100 0.078 0.000 0.927 117 R CB 2.876 33.230 30.300 0.090 0.000 1.240 117 R HN 0.293 8.445 8.270 -0.196 0.000 0.449 118 K N 4.386 124.930 120.400 0.241 0.000 2.535 118 K HA 0.321 4.714 4.320 0.122 0.000 0.251 118 K C -1.746 174.934 176.600 0.133 0.000 0.942 118 K CA -0.745 55.644 56.287 0.170 0.000 0.798 118 K CB 3.771 36.385 32.500 0.191 0.000 1.267 118 K HN 0.146 8.587 8.250 0.318 0.000 0.434 119 N N 3.030 121.782 118.700 0.086 0.000 2.455 119 N HA 0.424 5.392 4.740 0.076 -0.181 0.280 119 N C -0.864 174.666 175.510 0.033 0.000 1.055 119 N CA 0.165 53.252 53.050 0.062 0.000 0.961 119 N CB 1.127 39.642 38.487 0.047 0.000 1.121 119 N HN 0.207 8.632 8.380 0.075 0.000 0.476 120 L N 3.788 125.022 121.223 0.019 0.000 2.265 120 L HA 0.490 4.817 4.340 -0.022 0.000 0.289 120 L C -1.988 174.850 176.870 -0.054 0.000 1.033 120 L CA -3.590 51.238 54.840 -0.020 0.000 0.814 120 L CB 0.595 42.638 42.059 -0.026 0.000 1.203 120 L HN -0.053 8.092 8.230 0.033 0.105 0.423 121 P HA 0.068 4.449 4.420 -0.066 0.000 0.271 121 P C -1.366 175.822 177.300 -0.186 0.000 1.226 121 P CA -0.550 62.494 63.100 -0.093 0.000 0.765 121 P CB 0.191 31.846 31.700 -0.074 0.000 0.835 122 I N 3.836 124.282 120.570 -0.206 0.000 2.499 122 I HA 0.366 4.282 4.170 -0.617 -0.116 0.296 122 I C -0.202 175.685 176.117 -0.384 0.000 0.992 122 I CA -1.840 59.209 61.300 -0.419 0.000 1.297 122 I CB 0.617 38.414 38.000 -0.339 0.000 1.410 122 I HN -0.315 7.822 8.210 -0.123 0.000 0.507 123 E N 1.673 121.480 120.200 -0.655 0.000 2.429 123 E HA 0.338 4.634 4.350 -0.091 0.000 0.276 123 E C -2.225 174.063 176.600 -0.520 0.000 0.953 123 E CA -1.544 54.637 56.400 -0.364 0.000 0.787 123 E CB 5.052 34.608 29.700 -0.238 0.000 1.307 123 E HN -0.002 7.715 8.360 -1.071 0.000 0.458 124 Y N -1.099 119.228 120.300 0.045 0.000 2.327 124 Y HA 0.419 5.340 4.550 0.391 -0.137 0.325 124 Y C -0.909 175.161 175.900 0.283 0.000 0.999 124 Y CA -0.723 57.552 58.100 0.291 0.000 1.195 124 Y CB 1.505 40.178 38.460 0.356 0.000 1.132 124 Y HN 0.297 8.730 8.280 0.254 0.000 0.455 125 N N 4.122 123.037 118.700 0.359 0.000 2.438 125 N HA 0.278 5.119 4.740 0.168 0.000 0.282 125 N C -1.555 174.016 175.510 0.100 0.000 1.037 125 N CA -0.882 52.280 53.050 0.187 0.000 0.942 125 N CB 1.768 40.317 38.487 0.103 0.000 1.136 125 N HN -0.147 8.457 8.380 0.373 0.000 0.481 126 L N 0.000 121.257 121.223 0.057 0.000 2.949 126 L HA 0.000 4.229 4.340 -0.185 0.000 0.249 126 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 126 L CB 0.000 42.064 42.059 0.008 0.000 0.961 126 L HN 0.000 8.282 8.230 0.086 0.000 0.502