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 2kjd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIDPFTMLRP RLCTMKKGPS GYGFNLHSDK SKPGQFIRSV DPDSPAEASG DATA SEQUENCE LRAQDRIVEV NGVCMEGKQH GDVVSAIRAG GDETKLLVVD RETDEFFKKC DATA SEQUENCE RVIPSQEHLN GPLPVPFTNG EIQKENSR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 I N 1.151 121.714 120.570 -0.011 0.000 3.184 2 I HA 0.175 4.325 4.170 -0.033 0.000 0.311 2 I C -1.011 175.086 176.117 -0.033 0.000 1.243 2 I CA -1.125 60.159 61.300 -0.025 0.000 1.393 2 I CB -1.822 36.164 38.000 -0.023 0.000 1.471 2 I HN -0.039 8.168 8.210 -0.005 0.000 0.540 3 D N 4.228 124.610 120.400 -0.031 0.000 2.225 3 D HA 0.252 4.882 4.640 -0.018 0.000 0.248 3 D C -0.301 175.936 176.300 -0.105 0.000 1.096 3 D CA -2.657 51.326 54.000 -0.028 0.000 0.863 3 D CB 2.518 43.332 40.800 0.023 0.000 1.156 3 D HN -0.585 7.680 8.370 -0.026 0.090 0.450 4 P HA -0.030 4.199 4.420 -0.318 0.000 0.228 4 P C -0.593 176.337 177.300 -0.617 0.000 1.151 4 P CA 1.263 64.093 63.100 -0.451 0.000 0.770 4 P CB 0.043 31.359 31.700 -0.641 0.000 0.786 5 F N -4.420 115.452 119.950 -0.129 0.000 2.682 5 F HA 0.277 4.675 4.527 -0.214 0.000 0.308 5 F C 0.611 176.226 175.800 -0.308 0.000 1.093 5 F CA -0.457 57.411 58.000 -0.221 0.000 1.244 5 F CB 0.556 39.425 39.000 -0.220 0.000 1.052 5 F HN 0.054 8.596 8.300 -0.076 -0.288 0.573 6 T N 2.275 116.775 114.554 -0.090 0.000 3.160 6 T HA -0.133 4.125 4.350 -0.153 0.000 0.257 6 T C 0.080 174.702 174.700 -0.130 0.000 1.147 6 T CA 1.544 63.576 62.100 -0.113 0.000 1.064 6 T CB -0.355 68.480 68.868 -0.054 0.000 0.949 6 T HN -0.221 7.832 8.240 -0.084 0.137 0.526 7 M N -3.610 115.905 119.600 -0.142 0.000 2.561 7 M HA 0.069 4.498 4.480 -0.084 0.000 0.238 7 M C -0.075 176.143 176.300 -0.136 0.000 1.131 7 M CA 1.003 56.234 55.300 -0.114 0.000 1.046 7 M CB -0.331 32.208 32.600 -0.101 0.000 1.532 7 M HN -0.451 7.656 8.290 -0.151 0.092 0.497 8 L N 1.283 122.355 121.223 -0.250 0.000 2.727 8 L HA 0.058 4.290 4.340 -0.180 0.000 0.237 8 L C -0.961 175.751 176.870 -0.264 0.000 1.370 8 L CA -0.376 54.270 54.840 -0.323 0.000 1.248 8 L CB -2.275 39.374 42.059 -0.684 0.000 1.556 8 L HN -0.781 7.192 8.230 -0.306 0.073 0.420 9 R N -0.855 119.603 120.500 -0.069 0.000 2.750 9 R HA 0.388 4.817 4.340 0.148 0.000 0.281 9 R C -2.359 174.021 176.300 0.133 0.000 0.972 9 R CA -3.716 52.428 56.100 0.074 0.000 0.912 9 R CB 0.136 30.471 30.300 0.059 0.000 1.187 9 R HN -0.498 7.672 8.270 -0.056 0.066 0.464 10 P HA 0.149 4.720 4.420 0.117 -0.081 0.275 10 P C -1.089 176.252 177.300 0.068 0.000 1.266 10 P CA -0.646 62.532 63.100 0.129 0.000 0.793 10 P CB 1.262 33.026 31.700 0.106 0.000 1.074 11 R N -3.141 117.377 120.500 0.030 0.000 2.686 11 R HA 0.380 4.731 4.340 0.017 0.000 0.283 11 R C -2.068 174.223 176.300 -0.015 0.000 0.978 11 R CA -1.301 54.804 56.100 0.009 0.000 0.897 11 R CB 2.981 33.282 30.300 0.002 0.000 1.192 11 R HN 0.001 8.283 8.270 0.020 0.000 0.457 12 L N 3.811 125.025 121.223 -0.016 0.000 2.255 12 L HA 0.320 4.760 4.340 -0.046 -0.128 0.289 12 L C -0.071 176.775 176.870 -0.040 0.000 1.046 12 L CA -0.582 54.238 54.840 -0.033 0.000 0.816 12 L CB 0.833 42.877 42.059 -0.024 0.000 1.197 12 L HN 0.351 8.577 8.230 -0.006 0.000 0.427 13 C N 10.230 129.492 119.300 -0.064 0.000 2.373 13 C HA 0.236 4.859 4.460 -0.048 -0.192 0.354 13 C C -0.763 174.187 174.990 -0.067 0.000 1.249 13 C CA -0.575 58.401 59.018 -0.071 0.000 1.784 13 C CB -0.706 26.966 27.740 -0.114 0.000 2.408 13 C HN 1.258 9.335 8.230 -0.080 0.105 0.542 14 T N 9.231 123.765 114.554 -0.034 0.000 2.756 14 T HA 0.426 4.890 4.350 -0.028 -0.132 0.290 14 T C -1.332 173.377 174.700 0.015 0.000 0.985 14 T CA 0.390 62.481 62.100 -0.015 0.000 0.955 14 T CB 0.724 69.591 68.868 -0.002 0.000 0.930 14 T HN 0.549 8.775 8.240 -0.024 0.000 0.451 15 M N 3.629 123.252 119.600 0.037 0.000 2.326 15 M HA 0.551 5.098 4.480 0.112 0.000 0.292 15 M C -2.633 173.819 176.300 0.253 0.000 1.081 15 M CA -0.894 54.482 55.300 0.126 0.000 0.919 15 M CB 3.990 36.668 32.600 0.130 0.000 1.634 15 M HN 0.647 8.944 8.290 0.012 0.000 0.451 16 K N 3.292 123.834 120.400 0.236 0.000 2.123 16 K HA 0.109 4.697 4.320 0.286 -0.097 0.259 16 K C -0.496 176.185 176.600 0.135 0.000 0.960 16 K CA -1.492 54.925 56.287 0.217 0.000 0.872 16 K CB 2.142 34.698 32.500 0.094 0.000 1.079 16 K HN 0.330 8.680 8.250 0.167 0.000 0.440 17 K N 6.331 126.663 120.400 -0.114 0.000 2.402 17 K HA -0.289 3.598 4.320 -0.936 -0.129 0.279 17 K C 0.237 176.710 176.600 -0.211 0.000 1.082 17 K CA 1.527 57.511 56.287 -0.506 0.000 1.080 17 K CB -0.259 31.919 32.500 -0.536 0.000 0.899 17 K HN 0.570 8.703 8.250 -0.004 0.115 0.469 18 G N 7.609 116.314 108.800 -0.158 0.000 2.629 18 G HA2 0.159 4.095 3.960 -0.040 0.000 0.213 18 G HA3 0.159 4.100 3.960 -0.032 0.000 0.213 18 G C -0.968 173.888 174.900 -0.073 0.000 1.425 18 G CA 0.693 45.753 45.100 -0.067 0.000 0.929 18 G HN -0.042 8.130 8.290 -0.197 0.000 0.527 19 P HA 0.026 4.422 4.420 -0.040 0.000 0.208 19 P C -0.152 177.104 177.300 -0.073 0.000 1.200 19 P CA 1.443 64.510 63.100 -0.054 0.000 0.924 19 P CB 0.221 31.897 31.700 -0.041 0.000 0.774 20 S N -4.493 111.150 115.700 -0.094 0.000 3.101 20 S HA 0.152 4.561 4.470 -0.102 0.000 0.252 20 S C -1.251 173.258 174.600 -0.150 0.000 0.920 20 S CA -0.296 57.843 58.200 -0.103 0.000 1.158 20 S CB 2.030 65.190 63.200 -0.067 0.000 1.125 20 S HN -0.123 8.130 8.310 -0.094 0.000 0.608 21 G N -0.802 107.861 108.800 -0.227 0.000 2.356 21 G HA2 0.047 3.735 3.960 -0.452 0.000 0.281 21 G HA3 0.047 3.889 3.960 -0.196 0.000 0.281 21 G C -3.065 171.573 174.900 -0.438 0.000 1.246 21 G CA 0.237 45.136 45.100 -0.334 0.000 0.889 21 G HN -0.523 7.640 8.290 -0.211 0.000 0.486 22 Y N -1.146 119.122 120.300 -0.053 0.000 2.602 22 Y HA 0.176 4.764 4.550 0.063 0.000 0.330 22 Y C 0.248 176.098 175.900 -0.083 0.000 1.114 22 Y CA -0.836 57.259 58.100 -0.010 0.000 1.182 22 Y CB 2.362 40.866 38.460 0.075 0.000 1.305 22 Y HN 0.002 8.239 8.280 -0.073 0.000 0.502 23 G N 0.980 109.920 108.800 0.233 0.000 4.487 23 G HA2 0.323 4.300 3.960 0.028 0.000 0.339 23 G HA3 0.323 4.367 3.960 0.140 0.000 0.339 23 G C -2.355 172.691 174.900 0.243 0.000 1.482 23 G CA -0.865 44.316 45.100 0.135 0.000 1.069 23 G HN 0.360 8.914 8.290 0.441 0.000 0.515 24 F N -1.459 118.544 119.950 0.088 0.000 2.713 24 F HA 0.589 5.253 4.527 0.060 -0.101 0.311 24 F C -2.804 173.036 175.800 0.067 0.000 1.141 24 F CA -2.004 56.035 58.000 0.065 0.000 0.939 24 F CB 2.739 41.766 39.000 0.046 0.000 1.325 24 F HN -0.893 7.186 8.300 -0.369 0.000 0.453 25 N N 0.624 119.488 118.700 0.273 0.000 2.346 25 N HA 0.357 5.140 4.740 0.072 0.000 0.289 25 N C -2.001 173.687 175.510 0.296 0.000 1.027 25 N CA -0.490 52.670 53.050 0.184 0.000 0.864 25 N CB 3.461 42.020 38.487 0.121 0.000 1.370 25 N HN 0.536 9.119 8.380 0.338 0.000 0.481 26 L N 3.099 124.490 121.223 0.279 0.000 2.325 26 L HA 0.380 5.024 4.340 0.279 -0.136 0.279 26 L C -0.485 176.560 176.870 0.292 0.000 1.054 26 L CA -1.037 53.965 54.840 0.269 0.000 0.804 26 L CB 2.138 44.316 42.059 0.198 0.000 1.200 26 L HN 0.440 8.798 8.230 0.213 0.000 0.436 27 H N 0.509 119.703 119.070 0.206 0.000 2.529 27 H HA 0.406 5.071 4.556 0.182 0.000 0.348 27 H C -1.130 174.352 175.328 0.257 0.000 1.079 27 H CA -1.768 54.400 56.048 0.199 0.000 1.198 27 H CB 2.588 32.438 29.762 0.147 0.000 1.521 27 H HN 1.076 9.529 8.280 0.288 0.000 0.514 28 S N 6.453 122.265 115.700 0.186 0.000 2.452 28 S HA 0.247 4.779 4.470 0.102 0.000 0.284 28 S C -0.852 173.835 174.600 0.144 0.000 1.171 28 S CA -0.149 58.138 58.200 0.145 0.000 1.064 28 S CB 0.987 64.313 63.200 0.209 0.000 0.967 28 S HN 0.376 8.837 8.310 0.253 0.000 0.484 29 D N 5.881 126.359 120.400 0.129 0.000 2.264 29 D HA 0.092 4.828 4.640 0.160 0.000 0.249 29 D C -0.007 176.354 176.300 0.101 0.000 1.070 29 D CA -0.157 53.916 54.000 0.122 0.000 0.912 29 D CB 1.906 42.746 40.800 0.066 0.000 1.193 29 D HN -0.026 8.447 8.370 0.172 0.000 0.427 30 K N 2.627 123.072 120.400 0.076 0.000 2.404 30 K HA 0.043 4.396 4.320 0.056 0.000 0.194 30 K C 0.231 176.857 176.600 0.044 0.000 1.023 30 K CA 0.845 57.164 56.287 0.055 0.000 1.094 30 K CB 0.194 32.719 32.500 0.042 0.000 0.841 30 K HN 0.315 8.609 8.250 0.074 0.000 0.523 31 S N -0.907 114.820 115.700 0.045 0.000 2.807 31 S HA 0.127 4.617 4.470 0.032 0.000 0.247 31 S C -0.555 174.076 174.600 0.053 0.000 1.078 31 S CA 1.123 59.346 58.200 0.037 0.000 0.867 31 S CB 1.891 65.104 63.200 0.022 0.000 0.797 31 S HN 0.215 8.903 8.310 0.050 -0.348 0.515 32 K N 2.519 122.965 120.400 0.076 0.000 2.206 32 K HA 0.572 4.947 4.320 0.091 0.000 0.264 32 K C -2.466 174.242 176.600 0.180 0.000 0.967 32 K CA -2.927 53.434 56.287 0.123 0.000 0.844 32 K CB 0.373 32.962 32.500 0.148 0.000 1.099 32 K HN -0.015 8.702 8.250 0.065 -0.428 0.441 33 P HA -0.073 4.396 4.420 0.081 0.000 0.277 33 P C -0.069 177.245 177.300 0.024 0.000 1.240 33 P CA -0.168 62.978 63.100 0.076 0.000 0.798 33 P CB 0.501 32.219 31.700 0.030 0.000 0.979 34 G N 0.383 109.150 108.800 -0.055 0.000 2.539 34 G HA2 -0.234 3.605 3.960 -0.202 0.000 0.686 34 G HA3 -0.234 3.492 3.960 -0.390 0.000 0.686 34 G C -2.197 172.500 174.900 -0.338 0.000 1.258 34 G CA -0.447 44.502 45.100 -0.251 0.000 0.846 34 G HN 0.080 8.365 8.290 -0.008 0.000 0.647 35 Q N 0.072 119.633 119.800 -0.398 0.000 2.278 35 Q HA 0.429 4.803 4.340 -0.149 -0.124 0.257 35 Q C -0.898 174.824 176.000 -0.464 0.000 0.928 35 Q CA -2.005 53.623 55.803 -0.291 0.000 0.932 35 Q CB 0.679 29.310 28.738 -0.177 0.000 1.221 35 Q HN 0.280 8.324 8.270 -0.376 0.000 0.434 36 F N 2.655 122.465 119.950 -0.232 0.000 2.480 36 F HA 0.572 5.225 4.527 -0.071 -0.169 0.329 36 F C -0.260 175.572 175.800 0.054 0.000 1.091 36 F CA -1.748 56.174 58.000 -0.130 0.000 0.972 36 F CB 3.029 41.911 39.000 -0.197 0.000 1.150 36 F HN 0.604 8.862 8.300 -0.070 0.000 0.467 37 I N 2.501 123.219 120.570 0.246 0.000 2.576 37 I HA -0.065 4.226 4.170 0.200 0.000 0.288 37 I C 0.676 176.970 176.117 0.296 0.000 1.126 37 I CA -0.783 60.645 61.300 0.212 0.000 1.362 37 I CB -2.559 35.503 38.000 0.103 0.000 1.419 37 I HN 0.990 9.211 8.210 0.199 0.108 0.533 38 R N 10.437 131.131 120.500 0.323 0.000 2.062 38 R HA -0.159 4.295 4.340 0.191 0.000 0.226 38 R C -0.376 176.001 176.300 0.128 0.000 1.125 38 R CA 1.879 58.113 56.100 0.222 0.000 0.966 38 R CB 1.251 31.672 30.300 0.201 0.000 0.861 38 R HN 0.496 8.959 8.270 0.322 0.000 0.433 39 S N -5.925 109.864 115.700 0.148 0.000 2.535 39 S HA 0.151 4.679 4.470 0.096 0.000 0.272 39 S C -2.714 171.976 174.600 0.151 0.000 1.149 39 S CA -0.365 57.905 58.200 0.116 0.000 0.888 39 S CB 2.673 65.923 63.200 0.082 0.000 1.110 39 S HN -0.643 7.781 8.310 0.191 0.000 0.463 40 V N 3.059 123.049 119.914 0.128 0.000 2.769 40 V HA 0.111 4.366 4.120 0.224 0.000 0.312 40 V C -2.032 174.130 176.094 0.115 0.000 1.061 40 V CA -2.500 59.892 62.300 0.154 0.000 0.931 40 V CB 2.731 34.629 31.823 0.123 0.000 1.010 40 V HN 0.320 8.569 8.190 0.098 0.000 0.433 41 D N 8.064 128.539 120.400 0.125 0.000 2.295 41 D HA 0.388 5.070 4.640 0.070 0.000 0.248 41 D C -0.153 176.195 176.300 0.079 0.000 1.154 41 D CA -2.681 51.372 54.000 0.088 0.000 0.857 41 D CB 2.281 43.129 40.800 0.080 0.000 1.117 41 D HN 0.409 8.777 8.370 0.169 0.103 0.468 42 P HA -0.061 4.388 4.420 0.050 0.000 0.222 42 P C -0.223 177.105 177.300 0.046 0.000 1.147 42 P CA 1.194 64.323 63.100 0.048 0.000 0.790 42 P CB 0.273 31.995 31.700 0.036 0.000 0.780 43 D N -0.685 119.742 120.400 0.046 0.000 3.163 43 D HA 0.188 4.850 4.640 0.036 0.000 0.284 43 D C -1.573 174.757 176.300 0.049 0.000 1.368 43 D CA -0.542 53.482 54.000 0.040 0.000 0.895 43 D CB -0.560 40.257 40.800 0.029 0.000 1.061 43 D HN -0.256 8.391 8.370 0.047 -0.248 0.496 44 S N -0.855 114.886 115.700 0.068 0.000 2.607 44 S HA 0.330 4.844 4.470 0.073 0.000 0.273 44 S C -1.695 172.968 174.600 0.105 0.000 1.148 44 S CA -2.163 56.092 58.200 0.091 0.000 0.833 44 S CB 2.063 65.339 63.200 0.126 0.000 1.130 44 S HN -1.015 7.254 8.310 0.068 0.081 0.470 45 P HA -0.114 4.361 4.420 0.092 0.000 0.225 45 P C 0.300 177.681 177.300 0.135 0.000 1.148 45 P CA 1.926 65.105 63.100 0.132 0.000 0.779 45 P CB -0.112 31.692 31.700 0.174 0.000 0.780 46 A N -1.082 121.846 122.820 0.180 0.000 1.855 46 A HA -0.198 4.156 4.320 0.057 0.000 0.215 46 A C 2.540 180.155 177.584 0.050 0.000 1.191 46 A CA 2.932 55.044 52.037 0.126 0.000 0.613 46 A CB -0.602 18.563 19.000 0.275 0.000 0.829 46 A HN -0.547 7.674 8.150 0.221 0.062 0.442 47 E N 0.314 120.558 120.200 0.073 0.000 2.110 47 E HA -0.304 4.065 4.350 0.032 0.000 0.193 47 E C 1.528 178.147 176.600 0.031 0.000 0.988 47 E CA 2.239 58.666 56.400 0.046 0.000 0.804 47 E CB -0.391 29.341 29.700 0.054 0.000 0.745 47 E HN -0.500 7.923 8.360 0.105 0.000 0.458 48 A N -2.347 120.497 122.820 0.040 0.000 1.933 48 A HA -0.107 4.228 4.320 0.025 0.000 0.218 48 A C 1.705 179.301 177.584 0.019 0.000 1.175 48 A CA 2.553 54.609 52.037 0.031 0.000 0.628 48 A CB -0.595 18.428 19.000 0.039 0.000 0.814 48 A HN -0.526 7.657 8.150 0.056 0.000 0.444 49 S N -3.165 112.545 115.700 0.017 0.000 2.481 49 S HA -0.173 4.298 4.470 0.003 0.000 0.231 49 S C 0.436 175.024 174.600 -0.020 0.000 0.996 49 S CA 1.265 59.462 58.200 -0.003 0.000 0.942 49 S CB 1.108 64.298 63.200 -0.016 0.000 0.768 49 S HN -0.220 7.919 8.310 0.029 0.188 0.520 50 G N 0.283 109.072 108.800 -0.018 0.000 2.237 50 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.153 50 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.153 50 G C -1.412 173.464 174.900 -0.039 0.000 1.039 50 G CA -0.284 44.803 45.100 -0.021 0.000 0.719 50 G HN -0.787 7.337 8.290 -0.008 0.162 0.491 51 L N 0.559 121.751 121.223 -0.052 0.000 2.302 51 L HA 0.086 4.364 4.340 -0.103 0.000 0.285 51 L C -0.832 176.021 176.870 -0.028 0.000 1.090 51 L CA -0.767 54.023 54.840 -0.083 0.000 0.866 51 L CB -0.132 41.831 42.059 -0.160 0.000 1.244 51 L HN -0.492 7.716 8.230 -0.036 0.000 0.435 52 R N 6.401 126.893 120.500 -0.012 0.000 2.459 52 R HA 0.084 4.437 4.340 0.022 0.000 0.281 52 R C -0.745 175.579 176.300 0.040 0.000 1.050 52 R CA -1.417 54.693 56.100 0.018 0.000 1.055 52 R CB 2.225 32.538 30.300 0.022 0.000 1.045 52 R HN -0.555 7.700 8.270 -0.024 0.000 0.495 53 A N 1.982 124.836 122.820 0.056 0.000 2.425 53 A HA -0.176 4.301 4.320 0.099 -0.098 0.249 53 A C -0.755 176.889 177.584 0.100 0.000 1.084 53 A CA 1.002 53.089 52.037 0.082 0.000 0.781 53 A CB 0.129 19.170 19.000 0.069 0.000 1.019 53 A HN 0.263 8.441 8.150 0.047 0.000 0.490 54 Q N -1.784 118.108 119.800 0.153 0.000 2.342 54 Q HA -0.387 4.105 4.340 0.253 0.000 0.196 54 Q C -1.219 174.928 176.000 0.245 0.000 0.629 54 Q CA 1.893 57.811 55.803 0.193 0.000 1.365 54 Q CB -1.269 27.535 28.738 0.111 0.000 1.406 54 Q HN 0.775 9.037 8.270 0.180 0.116 0.840 55 D N -1.152 119.354 120.400 0.178 0.000 2.313 55 D HA 0.135 5.003 4.640 0.153 -0.136 0.247 55 D C -0.730 175.629 176.300 0.098 0.000 1.094 55 D CA 0.576 54.655 54.000 0.131 0.000 0.925 55 D CB 1.178 42.007 40.800 0.047 0.000 1.188 55 D HN -0.800 7.557 8.370 0.136 0.095 0.430 56 R N 1.450 121.936 120.500 -0.023 0.000 2.474 56 R HA 0.660 4.869 4.340 -0.488 -0.162 0.295 56 R C -0.790 175.341 176.300 -0.282 0.000 0.980 56 R CA -1.161 54.730 56.100 -0.349 0.000 0.934 56 R CB 2.649 32.600 30.300 -0.582 0.000 1.101 56 R HN -0.456 7.825 8.270 0.018 0.000 0.469 57 I N 5.025 125.395 120.570 -0.333 0.000 2.517 57 I HA -0.085 4.098 4.170 -0.212 -0.140 0.285 57 I C -0.240 175.733 176.117 -0.240 0.000 1.106 57 I CA 0.319 61.467 61.300 -0.252 0.000 1.402 57 I CB -1.942 35.916 38.000 -0.236 0.000 1.399 57 I HN 0.814 8.663 8.210 -0.422 0.109 0.535 58 V N 6.523 126.324 119.914 -0.189 0.000 2.911 58 V HA 0.333 4.502 4.120 -0.182 -0.159 0.237 58 V C 0.070 176.080 176.094 -0.139 0.000 1.156 58 V CA 0.434 62.632 62.300 -0.170 0.000 1.180 58 V CB 2.104 33.824 31.823 -0.172 0.000 0.932 58 V HN 1.036 9.020 8.190 -0.172 0.103 0.483 59 E N -2.357 117.768 120.200 -0.126 0.000 2.288 59 E HA 0.746 5.224 4.350 -0.098 -0.187 0.268 59 E C -2.131 174.405 176.600 -0.108 0.000 0.885 59 E CA -1.403 54.934 56.400 -0.104 0.000 0.767 59 E CB 4.202 33.850 29.700 -0.086 0.000 1.220 59 E HN -0.708 7.573 8.360 -0.131 0.000 0.427 60 V N 2.744 122.601 119.914 -0.094 0.000 2.569 60 V HA 0.798 5.082 4.120 -0.107 -0.229 0.301 60 V C -1.008 175.044 176.094 -0.070 0.000 1.044 60 V CA -2.442 59.801 62.300 -0.094 0.000 0.874 60 V CB 2.864 34.626 31.823 -0.101 0.000 1.002 60 V HN 0.860 8.890 8.190 -0.084 0.109 0.424 61 N N 10.053 128.714 118.700 -0.064 0.000 2.741 61 N HA -0.349 4.368 4.740 -0.040 0.000 0.251 61 N C -0.158 175.329 175.510 -0.038 0.000 1.112 61 N CA 1.360 54.383 53.050 -0.044 0.000 0.750 61 N CB -1.624 36.843 38.487 -0.033 0.000 1.119 61 N HN 1.429 9.643 8.380 -0.076 0.121 0.561 62 G N -5.138 103.634 108.800 -0.045 0.000 2.157 62 G HA2 -0.471 3.558 3.960 -0.043 0.000 0.239 62 G HA3 -0.471 3.469 3.960 -0.033 0.000 0.239 62 G C -1.324 173.551 174.900 -0.042 0.000 0.982 62 G CA 0.035 45.111 45.100 -0.041 0.000 0.650 62 G HN 0.303 8.514 8.290 -0.055 0.046 0.527 63 V N 2.028 121.913 119.914 -0.048 0.000 2.417 63 V HA 0.287 4.381 4.120 -0.043 0.000 0.291 63 V C -0.786 175.272 176.094 -0.060 0.000 1.024 63 V CA -1.767 60.504 62.300 -0.048 0.000 0.861 63 V CB 2.098 33.896 31.823 -0.042 0.000 0.985 63 V HN -0.286 7.686 8.190 -0.052 0.186 0.436 64 C N 6.557 125.822 119.300 -0.058 0.000 2.576 64 C HA 0.293 4.858 4.460 -0.081 -0.154 0.401 64 C C 0.436 175.384 174.990 -0.070 0.000 1.314 64 C CA -1.113 57.863 59.018 -0.070 0.000 1.855 64 C CB 0.558 28.260 27.740 -0.064 0.000 2.537 64 C HN 0.800 8.999 8.230 -0.050 0.000 0.578 65 M N 1.184 120.732 119.600 -0.087 0.000 2.685 65 M HA 0.091 4.530 4.480 -0.069 0.000 0.355 65 M C -0.792 175.453 176.300 -0.092 0.000 1.197 65 M CA -1.806 53.443 55.300 -0.086 0.000 0.947 65 M CB -0.636 31.905 32.600 -0.099 0.000 1.346 65 M HN 1.045 9.161 8.290 -0.101 0.114 0.516 66 E N 1.181 121.328 120.200 -0.088 0.000 2.292 66 E HA -0.132 4.157 4.350 -0.101 0.000 0.265 66 E C 1.173 177.738 176.600 -0.058 0.000 1.093 66 E CA 1.267 57.617 56.400 -0.083 0.000 0.922 66 E CB -0.981 28.671 29.700 -0.080 0.000 1.001 66 E HN -0.064 8.177 8.360 -0.085 0.067 0.444 67 G N 4.036 112.806 108.800 -0.051 0.000 2.157 67 G HA2 -0.403 3.544 3.960 -0.021 0.000 0.239 67 G HA3 -0.403 3.541 3.960 -0.026 0.000 0.239 67 G C -0.514 174.371 174.900 -0.026 0.000 0.982 67 G CA -0.096 44.986 45.100 -0.030 0.000 0.650 67 G HN 0.246 8.498 8.290 -0.063 0.000 0.527 68 K N 0.140 120.518 120.400 -0.037 0.000 2.109 68 K HA 0.341 4.649 4.320 -0.019 0.000 0.243 68 K C -0.849 175.741 176.600 -0.017 0.000 1.006 68 K CA -1.313 54.957 56.287 -0.029 0.000 0.917 68 K CB 1.108 33.583 32.500 -0.043 0.000 1.081 68 K HN -0.471 7.696 8.250 -0.054 0.051 0.468 69 Q N -1.221 118.579 119.800 0.001 0.000 2.166 69 Q HA 0.163 4.526 4.340 0.038 0.000 0.226 69 Q C 1.250 177.281 176.000 0.051 0.000 0.989 69 Q CA -1.069 54.755 55.803 0.035 0.000 0.966 69 Q CB 1.837 30.603 28.738 0.046 0.000 1.173 69 Q HN 0.025 8.437 8.270 -0.001 -0.143 0.509 70 H N 0.790 119.857 119.070 -0.005 0.000 2.352 70 H HA -0.291 4.494 4.556 -0.007 -0.233 0.299 70 H C 2.029 177.358 175.328 0.002 0.000 1.097 70 H CA 4.170 60.218 56.048 0.000 0.000 1.311 70 H CB 0.041 29.811 29.762 0.013 0.000 1.377 70 H HN 0.562 8.953 8.280 0.186 0.000 0.504 71 G N -3.179 105.726 108.800 0.175 0.000 2.408 71 G HA2 -0.327 3.726 3.960 0.156 0.000 0.217 71 G HA3 -0.327 3.694 3.960 0.103 0.000 0.217 71 G C 1.051 175.966 174.900 0.024 0.000 1.150 71 G CA 1.960 47.126 45.100 0.111 0.000 0.776 71 G HN 0.064 8.466 8.290 0.186 0.000 0.542 72 D N 1.942 122.347 120.400 0.009 0.000 2.097 72 D HA -0.283 4.354 4.640 -0.006 0.000 0.195 72 D C 2.320 178.595 176.300 -0.041 0.000 0.989 72 D CA 3.890 57.882 54.000 -0.014 0.000 0.827 72 D CB -0.290 40.502 40.800 -0.014 0.000 0.966 72 D HN -0.339 8.046 8.370 0.025 0.000 0.456 73 V N 0.128 119.998 119.914 -0.072 0.000 2.307 73 V HA -0.478 3.592 4.120 -0.084 0.000 0.245 73 V C 1.693 177.725 176.094 -0.103 0.000 1.045 73 V CA 4.227 66.467 62.300 -0.100 0.000 1.024 73 V CB -0.003 31.737 31.823 -0.139 0.000 0.651 73 V HN -0.479 7.669 8.190 -0.070 0.000 0.449 74 V N -0.224 119.606 119.914 -0.140 0.000 2.343 74 V HA -0.592 3.471 4.120 -0.094 0.000 0.247 74 V C 1.698 177.771 176.094 -0.035 0.000 1.051 74 V CA 4.880 67.115 62.300 -0.108 0.000 1.036 74 V CB -0.463 31.266 31.823 -0.157 0.000 0.654 74 V HN -0.059 8.021 8.190 -0.183 0.000 0.451 75 S N -0.733 114.955 115.700 -0.021 0.000 2.382 75 S HA -0.368 4.109 4.470 0.012 0.000 0.228 75 S C 1.861 176.459 174.600 -0.004 0.000 1.027 75 S CA 3.266 61.466 58.200 0.000 0.000 0.991 75 S CB -0.240 62.964 63.200 0.006 0.000 0.823 75 S HN 0.120 8.309 8.310 -0.027 0.105 0.469 76 A N 1.603 124.412 122.820 -0.019 0.000 1.898 76 A HA -0.190 4.122 4.320 -0.014 0.000 0.216 76 A C 1.684 179.257 177.584 -0.018 0.000 1.181 76 A CA 2.603 54.627 52.037 -0.022 0.000 0.620 76 A CB -0.551 18.427 19.000 -0.037 0.000 0.819 76 A HN -0.566 7.470 8.150 -0.030 0.096 0.442 77 I N -2.498 118.057 120.570 -0.025 0.000 2.179 77 I HA -0.443 3.700 4.170 -0.044 0.000 0.242 77 I C 2.577 178.710 176.117 0.027 0.000 1.088 77 I CA 3.489 64.775 61.300 -0.022 0.000 1.357 77 I CB -0.041 37.944 38.000 -0.024 0.000 1.051 77 I HN -0.461 7.651 8.210 -0.035 0.077 0.409 78 R N -1.634 118.891 120.500 0.041 0.000 2.148 78 R HA -0.247 4.162 4.340 0.115 0.000 0.227 78 R C 2.115 178.448 176.300 0.055 0.000 1.103 78 R CA 3.035 59.176 56.100 0.069 0.000 0.983 78 R CB -0.230 30.102 30.300 0.053 0.000 0.874 78 R HN -0.141 8.143 8.270 0.023 0.000 0.451 79 A N -1.838 121.001 122.820 0.032 0.000 2.278 79 A HA 0.141 4.478 4.320 0.028 0.000 0.212 79 A C 0.623 178.222 177.584 0.025 0.000 1.213 79 A CA 0.622 52.673 52.037 0.024 0.000 0.840 79 A CB -1.148 17.860 19.000 0.012 0.000 0.866 79 A HN -0.145 7.888 8.150 0.022 0.130 0.489 80 G N -2.852 105.970 108.800 0.036 0.000 2.551 80 G HA2 0.023 3.995 3.960 0.021 0.000 0.216 80 G HA3 0.023 4.004 3.960 0.036 0.000 0.216 80 G C -0.308 174.626 174.900 0.056 0.000 1.137 80 G CA -0.784 44.339 45.100 0.037 0.000 0.798 80 G HN -0.371 7.734 8.290 0.045 0.212 0.536 81 G N 0.867 109.710 108.800 0.072 0.000 2.709 81 G HA2 -0.329 3.663 3.960 0.052 0.000 0.228 81 G HA3 -0.329 3.663 3.960 0.053 0.000 0.228 81 G C -0.208 174.750 174.900 0.097 0.000 1.215 81 G CA 0.164 45.305 45.100 0.067 0.000 1.003 81 G HN -0.659 7.645 8.290 0.077 0.032 0.584 82 D N 4.135 124.583 120.400 0.079 0.000 2.289 82 D HA -0.106 4.556 4.640 0.038 0.000 0.207 82 D C -0.798 175.593 176.300 0.152 0.000 0.966 82 D CA 1.555 55.596 54.000 0.069 0.000 0.868 82 D CB 0.685 41.504 40.800 0.032 0.000 0.943 82 D HN 0.417 8.824 8.370 0.061 0.000 0.514 83 E N -3.769 116.543 120.200 0.187 0.000 2.416 83 E HA 0.680 5.367 4.350 0.441 -0.073 0.273 83 E C -1.715 174.980 176.600 0.159 0.000 0.935 83 E CA -1.686 54.861 56.400 0.246 0.000 0.784 83 E CB 4.107 33.893 29.700 0.143 0.000 1.301 83 E HN -0.822 7.584 8.360 0.132 0.033 0.454 84 T N 0.219 114.818 114.554 0.074 0.000 2.916 84 T HA 0.571 5.072 4.350 -0.015 -0.160 0.305 84 T C -1.721 172.933 174.700 -0.075 0.000 1.119 84 T CA -1.391 60.681 62.100 -0.048 0.000 1.008 84 T CB 2.941 71.706 68.868 -0.172 0.000 1.129 84 T HN 0.829 9.135 8.240 0.110 0.000 0.480 85 K N 6.887 127.242 120.400 -0.075 0.000 2.394 85 K HA 0.862 5.365 4.320 -0.080 -0.231 0.260 85 K C -1.110 175.423 176.600 -0.111 0.000 0.967 85 K CA -1.223 55.016 56.287 -0.080 0.000 0.855 85 K CB 1.850 34.320 32.500 -0.050 0.000 1.101 85 K HN 0.228 8.733 8.250 -0.065 -0.294 0.433 86 L N 4.177 125.314 121.223 -0.143 0.000 2.317 86 L HA 0.718 5.129 4.340 -0.157 -0.165 0.281 86 L C -1.892 174.897 176.870 -0.134 0.000 1.024 86 L CA -1.410 53.329 54.840 -0.169 0.000 0.810 86 L CB 2.883 44.786 42.059 -0.259 0.000 1.240 86 L HN 1.059 9.099 8.230 -0.142 0.104 0.427 87 L N 5.386 126.535 121.223 -0.123 0.000 2.287 87 L HA 0.818 5.293 4.340 -0.081 -0.184 0.287 87 L C -2.150 174.653 176.870 -0.112 0.000 1.022 87 L CA -1.703 53.078 54.840 -0.099 0.000 0.814 87 L CB 2.350 44.357 42.059 -0.087 0.000 1.217 87 L HN 0.996 9.042 8.230 -0.131 0.106 0.420 88 V N 3.121 122.983 119.914 -0.087 0.000 3.001 88 V HA 1.128 5.448 4.120 -0.107 -0.264 0.314 88 V C -1.984 174.095 176.094 -0.025 0.000 1.099 88 V CA -3.375 58.878 62.300 -0.078 0.000 0.989 88 V CB 4.150 35.924 31.823 -0.081 0.000 1.040 88 V HN 0.277 8.427 8.190 -0.067 0.000 0.434 89 V N -3.555 116.358 119.914 -0.001 0.000 2.709 89 V HA 0.444 4.618 4.120 0.091 0.000 0.308 89 V C -1.430 174.720 176.094 0.093 0.000 1.062 89 V CA -3.010 59.334 62.300 0.074 0.000 0.901 89 V CB 2.698 34.590 31.823 0.115 0.000 1.003 89 V HN -0.470 7.706 8.190 -0.025 0.000 0.425 90 D N 4.391 124.853 120.400 0.103 0.000 2.384 90 D HA -0.024 4.864 4.640 0.086 -0.197 0.244 90 D C 0.822 177.193 176.300 0.117 0.000 1.251 90 D CA 1.132 55.188 54.000 0.093 0.000 0.961 90 D CB 0.976 41.816 40.800 0.067 0.000 1.116 90 D HN -0.089 8.345 8.370 0.106 0.000 0.484 91 R N 0.477 121.039 120.500 0.102 0.000 2.073 91 R HA -0.474 3.941 4.340 0.126 0.000 0.234 91 R C 1.729 178.089 176.300 0.100 0.000 1.134 91 R CA 4.784 60.946 56.100 0.103 0.000 0.952 91 R CB -0.027 30.319 30.300 0.076 0.000 0.850 91 R HN 0.677 8.999 8.270 0.087 0.000 0.433 92 E N -1.929 118.318 120.200 0.078 0.000 2.110 92 E HA -0.131 4.263 4.350 0.074 0.000 0.193 92 E C 2.068 178.720 176.600 0.087 0.000 0.988 92 E CA 3.602 60.044 56.400 0.070 0.000 0.804 92 E CB -1.247 28.479 29.700 0.043 0.000 0.745 92 E HN 0.559 8.960 8.360 0.067 0.000 0.458 93 T N 0.472 115.081 114.554 0.092 0.000 2.737 93 T HA -0.301 4.047 4.350 -0.003 0.000 0.265 93 T C 1.649 176.520 174.700 0.284 0.000 1.038 93 T CA 4.877 67.050 62.100 0.122 0.000 1.144 93 T CB -0.628 68.336 68.868 0.160 0.000 0.866 93 T HN -0.246 8.036 8.240 0.086 0.009 0.434 94 D N 1.818 122.386 120.400 0.280 0.000 2.144 94 D HA -0.255 4.666 4.640 0.469 0.000 0.200 94 D C 2.013 178.448 176.300 0.226 0.000 0.978 94 D CA 3.392 57.576 54.000 0.306 0.000 0.833 94 D CB -0.035 40.890 40.800 0.208 0.000 0.961 94 D HN 0.249 8.632 8.370 0.208 0.112 0.470 95 E N -0.597 119.698 120.200 0.159 0.000 2.110 95 E HA -0.303 4.096 4.350 0.082 0.000 0.193 95 E C 2.292 178.936 176.600 0.073 0.000 0.988 95 E CA 2.579 59.039 56.400 0.100 0.000 0.804 95 E CB -0.534 29.213 29.700 0.078 0.000 0.745 95 E HN 0.182 8.634 8.360 0.152 0.000 0.458 96 F N 1.803 121.705 119.950 -0.080 0.000 2.102 96 F HA -0.372 4.041 4.527 -0.191 0.000 0.298 96 F C 1.587 177.252 175.800 -0.224 0.000 1.105 96 F CA 3.490 61.365 58.000 -0.209 0.000 1.239 96 F CB 0.092 38.897 39.000 -0.326 0.000 0.991 96 F HN -0.521 7.818 8.300 0.216 0.090 0.474 97 F N -2.022 117.895 119.950 -0.056 0.000 2.171 97 F HA -0.466 3.866 4.527 -0.325 0.000 0.300 97 F C 2.074 177.768 175.800 -0.177 0.000 1.090 97 F CA 3.994 61.892 58.000 -0.170 0.000 1.293 97 F CB -0.451 38.519 39.000 -0.050 0.000 1.013 97 F HN -0.068 8.264 8.300 0.164 0.066 0.486 98 K N -0.907 119.536 120.400 0.071 0.000 2.009 98 K HA -0.429 3.910 4.320 0.031 0.000 0.210 98 K C 2.510 179.071 176.600 -0.064 0.000 1.049 98 K CA 3.937 60.233 56.287 0.014 0.000 0.929 98 K CB -0.295 32.223 32.500 0.029 0.000 0.714 98 K HN 0.386 8.529 8.250 0.123 0.181 0.440 99 K N -2.889 117.432 120.400 -0.132 0.000 2.365 99 K HA -0.178 4.077 4.320 -0.107 0.000 0.199 99 K C 1.023 177.484 176.600 -0.232 0.000 1.045 99 K CA 2.154 58.340 56.287 -0.168 0.000 0.962 99 K CB -0.517 31.870 32.500 -0.187 0.000 0.759 99 K HN -0.113 8.055 8.250 -0.138 0.000 0.469 100 C N -1.019 118.092 119.300 -0.315 0.000 2.906 100 C HA 0.060 4.351 4.460 -0.283 0.000 0.274 100 C C -1.031 173.867 174.990 -0.154 0.000 1.257 100 C CA -1.183 57.645 59.018 -0.316 0.000 1.695 100 C CB -0.228 27.178 27.740 -0.557 0.000 1.958 100 C HN -0.610 7.271 8.230 -0.332 0.150 0.619 101 R N -2.431 118.012 120.500 -0.094 0.000 3.336 101 R HA -0.353 3.976 4.340 -0.018 0.000 0.260 101 R C -1.500 174.801 176.300 0.001 0.000 1.032 101 R CA 0.810 56.891 56.100 -0.032 0.000 0.693 101 R CB -3.101 27.183 30.300 -0.026 0.000 1.134 101 R HN -0.439 7.575 8.270 -0.108 0.191 0.433 102 V N -0.561 119.379 119.914 0.043 0.000 2.495 102 V HA 0.128 4.297 4.120 0.083 0.000 0.298 102 V C -0.697 175.437 176.094 0.067 0.000 1.031 102 V CA -1.101 61.269 62.300 0.118 0.000 0.871 102 V CB 2.423 34.367 31.823 0.203 0.000 0.988 102 V HN 0.055 8.272 8.190 0.046 0.000 0.432 103 I N 6.210 126.769 120.570 -0.019 0.000 2.325 103 I HA 0.240 4.266 4.170 -0.240 0.000 0.291 103 I C -1.571 174.364 176.117 -0.303 0.000 1.019 103 I CA -4.400 56.798 61.300 -0.169 0.000 1.302 103 I CB -0.664 37.288 38.000 -0.081 0.000 1.401 103 I HN 0.111 8.349 8.210 0.047 0.000 0.485 104 P HA 0.099 4.084 4.420 -0.726 0.000 0.268 104 P C -1.073 176.122 177.300 -0.175 0.000 1.205 104 P CA -0.438 62.207 63.100 -0.759 0.000 0.771 104 P CB 0.551 31.609 31.700 -1.071 0.000 0.858 105 S N -0.450 115.287 115.700 0.062 0.000 2.752 105 S HA 0.252 4.816 4.470 -0.052 -0.125 0.284 105 S C 1.128 175.734 174.600 0.010 0.000 1.189 105 S CA -2.265 55.932 58.200 -0.006 0.000 0.835 105 S CB 2.934 66.113 63.200 -0.035 0.000 1.192 105 S HN -0.595 7.947 8.310 0.302 -0.051 0.506 106 Q N 2.443 122.227 119.800 -0.026 0.000 2.181 106 Q HA -0.350 3.988 4.340 -0.003 0.000 0.205 106 Q C 2.021 178.009 176.000 -0.020 0.000 0.980 106 Q CA 3.894 59.686 55.803 -0.018 0.000 0.862 106 Q CB -0.011 28.709 28.738 -0.030 0.000 0.905 106 Q HN 0.247 8.680 8.270 -0.041 -0.188 0.429 107 E N -2.506 117.647 120.200 -0.077 0.000 2.204 107 E HA -0.239 4.073 4.350 -0.065 0.000 0.194 107 E C 0.971 177.519 176.600 -0.087 0.000 0.989 107 E CA 1.904 58.234 56.400 -0.117 0.000 0.824 107 E CB -1.593 27.989 29.700 -0.197 0.000 0.756 107 E HN 0.404 8.672 8.360 -0.101 0.032 0.477 108 H N -1.077 118.036 119.070 0.071 0.000 2.547 108 H HA -0.117 4.518 4.556 0.131 0.000 0.272 108 H C 1.267 176.660 175.328 0.108 0.000 0.989 108 H CA 1.057 57.186 56.048 0.134 0.000 1.214 108 H CB -0.017 29.901 29.762 0.259 0.000 1.389 108 H HN -0.634 7.502 8.280 -0.032 0.125 0.577 109 L N -2.560 118.758 121.223 0.158 0.000 1.971 109 L HA -0.339 4.069 4.340 0.112 0.000 0.215 109 L C 1.274 178.190 176.870 0.076 0.000 1.072 109 L CA 2.830 57.729 54.840 0.099 0.000 0.758 109 L CB 0.286 42.375 42.059 0.050 0.000 0.889 109 L HN -0.563 7.561 8.230 0.114 0.174 0.433 110 N N -3.529 115.205 118.700 0.056 0.000 2.214 110 N HA -0.020 4.743 4.740 0.037 0.000 0.214 110 N C -0.279 175.259 175.510 0.047 0.000 1.132 110 N CA -0.159 52.915 53.050 0.040 0.000 0.856 110 N CB -0.248 38.252 38.487 0.022 0.000 1.020 110 N HN -0.279 8.130 8.380 0.048 0.000 0.509 111 G N 1.220 110.067 108.800 0.078 0.000 2.425 111 G HA2 0.251 4.246 3.960 0.058 0.000 0.302 111 G HA3 0.251 4.369 3.960 0.107 -0.093 0.302 111 G C -1.131 173.831 174.900 0.104 0.000 1.159 111 G CA -2.145 43.008 45.100 0.089 0.000 0.865 111 G HN -0.547 7.596 8.290 0.104 0.210 0.515 112 P HA 0.055 4.501 4.420 0.043 0.000 0.258 112 P C -1.255 176.100 177.300 0.093 0.000 1.559 112 P CA -1.036 62.105 63.100 0.069 0.000 0.855 112 P CB -1.047 30.686 31.700 0.056 0.000 1.594 113 L N -3.574 117.742 121.223 0.154 0.000 0.592 113 L HA -0.253 4.261 4.340 0.290 0.000 0.356 113 L C -2.066 174.939 176.870 0.226 0.000 0.995 113 L CA -0.428 54.528 54.840 0.193 0.000 1.223 113 L CB -1.472 40.610 42.059 0.039 0.000 0.013 113 L HN -0.566 7.626 8.230 0.180 0.146 0.094 114 P HA 0.058 4.601 4.420 0.207 0.000 0.270 114 P C -1.014 176.352 177.300 0.110 0.000 1.223 114 P CA -0.293 62.910 63.100 0.170 0.000 0.785 114 P CB 0.391 32.141 31.700 0.084 0.000 0.923 115 V N -4.161 115.801 119.914 0.079 0.000 2.614 115 V HA 0.333 4.496 4.120 0.072 0.000 0.291 115 V C -1.063 175.039 176.094 0.013 0.000 1.049 115 V CA -2.769 59.567 62.300 0.061 0.000 1.038 115 V CB -0.409 31.455 31.823 0.068 0.000 0.980 115 V HN -0.067 8.176 8.190 0.088 0.000 0.481 116 P HA -0.089 4.157 4.420 -0.290 0.000 0.265 116 P C -1.065 176.234 177.300 -0.002 0.000 1.193 116 P CA 0.556 63.573 63.100 -0.138 0.000 0.765 116 P CB 0.269 31.913 31.700 -0.093 0.000 0.823 117 F N -3.695 116.217 119.950 -0.064 0.000 2.871 117 F HA -0.416 4.069 4.527 -0.069 0.000 0.326 117 F C 0.119 175.894 175.800 -0.042 0.000 0.675 117 F CA 1.229 59.196 58.000 -0.055 0.000 1.188 117 F CB -1.675 37.303 39.000 -0.037 0.000 1.567 117 F HN 0.262 8.215 8.300 -0.578 0.000 0.325 118 T N -2.980 111.613 114.554 0.064 0.000 12.892 118 T HA -0.514 3.847 4.350 0.019 0.000 0.418 118 T C -0.472 174.268 174.700 0.066 0.000 1.450 118 T CA 3.930 66.056 62.100 0.044 0.000 2.382 118 T CB -1.093 67.793 68.868 0.030 0.000 2.816 118 T HN 0.208 8.356 8.240 0.005 0.095 0.702 119 N N 0.889 119.639 118.700 0.082 0.000 3.420 119 N HA 0.079 4.852 4.740 0.054 0.000 0.211 119 N C 0.317 175.865 175.510 0.062 0.000 1.201 119 N CA 0.187 53.273 53.050 0.060 0.000 1.134 119 N CB 2.262 40.772 38.487 0.039 0.000 1.366 119 N HN -0.068 8.296 8.380 0.106 0.080 0.606 120 G N 0.792 109.618 108.800 0.042 0.000 2.633 120 G HA2 -0.386 3.555 3.960 -0.033 0.000 0.263 120 G HA3 -0.386 3.575 3.960 0.002 0.000 0.263 120 G C -1.559 173.339 174.900 -0.003 0.000 1.310 120 G CA -0.408 44.692 45.100 0.000 0.000 0.914 120 G HN 0.076 8.390 8.290 0.040 0.000 0.569 121 E N -3.093 117.095 120.200 -0.020 0.000 3.439 121 E HA -0.268 4.071 4.350 -0.018 0.000 0.149 121 E C 0.581 177.174 176.600 -0.011 0.000 1.846 121 E CA 0.384 56.778 56.400 -0.011 0.000 0.770 121 E CB -1.222 28.483 29.700 0.008 0.000 1.082 121 E HN -0.021 8.312 8.360 -0.045 0.000 0.357 122 I N -2.346 118.212 120.570 -0.019 0.000 2.967 122 I HA -0.052 4.111 4.170 -0.012 0.000 0.284 122 I C -1.111 175.000 176.117 -0.010 0.000 1.145 122 I CA -0.774 60.516 61.300 -0.016 0.000 1.704 122 I CB -2.096 35.891 38.000 -0.022 0.000 1.385 122 I HN 0.131 8.324 8.210 -0.028 0.000 0.673 123 Q N 2.976 122.773 119.800 -0.005 0.000 2.271 123 Q HA -0.174 4.164 4.340 -0.004 0.000 0.273 123 Q C 0.020 176.019 176.000 -0.002 0.000 1.051 123 Q CA 0.430 56.232 55.803 -0.002 0.000 0.901 123 Q CB 0.387 29.126 28.738 0.002 0.000 1.174 123 Q HN -0.360 7.807 8.270 -0.003 0.101 0.385 124 K N 4.471 124.870 120.400 -0.002 0.000 3.974 124 K HA -0.334 3.984 4.320 -0.002 0.000 0.280 124 K C -0.820 175.779 176.600 -0.002 0.000 0.949 124 K CA 0.510 56.796 56.287 -0.002 0.000 0.817 124 K CB -0.903 31.597 32.500 -0.000 0.000 1.535 124 K HN 0.640 8.888 8.250 -0.003 0.000 0.444 125 E N 2.797 122.994 120.200 -0.004 0.000 1.802 125 E HA -0.023 4.325 4.350 -0.003 0.000 0.265 125 E C -0.842 175.756 176.600 -0.004 0.000 1.168 125 E CA 0.017 56.414 56.400 -0.004 0.000 1.033 125 E CB -0.475 29.221 29.700 -0.007 0.000 1.095 125 E HN 0.295 8.652 8.360 -0.005 0.000 0.436 126 N N 3.624 122.322 118.700 -0.002 0.000 2.368 126 N HA -0.051 4.688 4.740 -0.003 0.000 0.178 126 N C -0.209 175.300 175.510 -0.002 0.000 1.021 126 N CA 0.158 53.207 53.050 -0.002 0.000 0.875 126 N CB 0.647 39.133 38.487 -0.001 0.000 1.020 126 N HN -0.255 8.098 8.380 -0.002 0.026 0.433 127 S N -1.761 113.938 115.700 -0.002 0.000 3.559 127 S HA -0.296 4.174 4.470 -0.001 0.000 0.369 127 S C -1.035 173.564 174.600 -0.001 0.000 0.987 127 S CA 0.511 58.711 58.200 -0.001 0.000 1.187 127 S CB -1.088 62.111 63.200 -0.002 0.000 0.914 127 S HN 0.271 8.580 8.310 -0.001 0.000 0.480 128 R N 0.000 120.499 120.500 -0.001 0.000 2.786 128 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 128 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 128 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 128 R HN 0.000 8.270 8.270 -0.001 0.000 0.535