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 2kfp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNRQQFIDYA QKKYDTKPDH PWEKFPDYAV FRHSDNDKWY ALLMDIPAEK DATA SEQUENCE IGINGDKRVD VIDLKVQPEL VGSLRKKPGI YPAYHMNKEH WITVLLNGPL DATA SEQUENCE GAKEIHSLIE DSFQLTRLEH HHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 N N 1.220 119.944 118.700 0.041 0.000 2.472 2 N HA 0.380 5.141 4.740 0.035 0.000 0.289 2 N C 1.250 176.815 175.510 0.092 0.000 1.156 2 N CA -0.976 52.106 53.050 0.052 0.000 0.940 2 N CB 1.063 39.582 38.487 0.052 0.000 1.200 2 N HN 0.191 8.599 8.380 0.048 0.000 0.511 3 R N 1.707 122.262 120.500 0.090 0.000 2.073 3 R HA -0.442 4.006 4.340 0.180 0.000 0.234 3 R C 2.059 178.471 176.300 0.187 0.000 1.134 3 R CA 4.593 60.782 56.100 0.149 0.000 0.952 3 R CB -0.011 30.357 30.300 0.113 0.000 0.850 3 R HN 0.494 8.802 8.270 0.064 0.000 0.433 4 Q N -1.278 118.599 119.800 0.128 0.000 2.133 4 Q HA -0.341 4.066 4.340 0.111 0.000 0.208 4 Q C 2.054 178.130 176.000 0.126 0.000 0.991 4 Q CA 3.501 59.371 55.803 0.112 0.000 0.867 4 Q CB -1.233 27.553 28.738 0.079 0.000 0.911 4 Q HN 0.492 8.822 8.270 0.101 0.000 0.417 5 Q N -1.902 117.983 119.800 0.142 0.000 2.079 5 Q HA -0.303 4.118 4.340 0.135 0.000 0.200 5 Q C 2.463 178.595 176.000 0.220 0.000 0.974 5 Q CA 3.094 58.994 55.803 0.162 0.000 0.840 5 Q CB -0.504 28.325 28.738 0.152 0.000 0.898 5 Q HN -0.497 7.843 8.270 0.131 0.009 0.430 6 F N 1.176 121.175 119.950 0.082 0.000 2.102 6 F HA -0.321 4.258 4.527 0.087 0.000 0.298 6 F C 1.616 177.459 175.800 0.071 0.000 1.105 6 F CA 3.413 61.461 58.000 0.080 0.000 1.239 6 F CB -0.063 38.971 39.000 0.056 0.000 0.991 6 F HN -0.870 7.545 8.300 0.339 0.088 0.474 7 I N -1.291 119.337 120.570 0.096 0.000 2.179 7 I HA -0.560 3.528 4.170 -0.136 0.000 0.242 7 I C 1.957 178.010 176.117 -0.106 0.000 1.088 7 I CA 2.531 63.817 61.300 -0.023 0.000 1.357 7 I CB -1.675 36.397 38.000 0.120 0.000 1.051 7 I HN 0.512 8.871 8.210 0.248 0.000 0.409 8 D N -0.152 120.236 120.400 -0.020 0.000 2.144 8 D HA -0.194 4.412 4.640 -0.056 0.000 0.200 8 D C 2.576 178.828 176.300 -0.081 0.000 0.978 8 D CA 3.086 57.065 54.000 -0.035 0.000 0.833 8 D CB -0.140 40.671 40.800 0.018 0.000 0.961 8 D HN -0.238 8.158 8.370 0.042 0.000 0.470 9 Y N 0.937 121.130 120.300 -0.180 0.000 2.145 9 Y HA -0.493 3.952 4.550 -0.175 0.000 0.286 9 Y C 1.020 176.742 175.900 -0.297 0.000 1.145 9 Y CA 3.704 61.671 58.100 -0.221 0.000 1.148 9 Y CB -0.015 38.329 38.460 -0.193 0.000 0.981 9 Y HN 0.052 8.277 8.280 0.089 0.108 0.507 10 A N -2.010 120.571 122.820 -0.397 0.000 1.877 10 A HA -0.419 3.676 4.320 -0.375 0.000 0.216 10 A C 2.474 179.828 177.584 -0.384 0.000 1.186 10 A CA 3.238 54.949 52.037 -0.544 0.000 0.620 10 A CB -0.916 17.434 19.000 -1.084 0.000 0.822 10 A HN 0.211 8.118 8.150 -0.406 0.000 0.443 11 Q N -2.833 116.766 119.800 -0.334 0.000 2.291 11 Q HA -0.330 3.894 4.340 -0.193 0.000 0.205 11 Q C 2.668 178.542 176.000 -0.210 0.000 0.970 11 Q CA 2.614 58.287 55.803 -0.216 0.000 0.876 11 Q CB -0.105 28.545 28.738 -0.146 0.000 0.935 11 Q HN -0.305 7.762 8.270 -0.338 0.000 0.455 12 K N 0.284 120.515 120.400 -0.281 0.000 2.044 12 K HA -0.134 4.059 4.320 -0.212 0.000 0.204 12 K C 1.390 177.767 176.600 -0.371 0.000 1.045 12 K CA 2.458 58.568 56.287 -0.294 0.000 0.951 12 K CB 0.212 32.523 32.500 -0.315 0.000 0.738 12 K HN -0.402 7.490 8.250 -0.326 0.163 0.443 13 K N -3.256 116.810 120.400 -0.557 0.000 2.128 13 K HA -0.091 3.912 4.320 -0.529 0.000 0.202 13 K C 1.771 178.083 176.600 -0.480 0.000 1.050 13 K CA 2.444 58.369 56.287 -0.604 0.000 0.966 13 K CB 0.919 32.880 32.500 -0.898 0.000 0.759 13 K HN 0.173 7.889 8.250 -0.712 0.106 0.454 14 Y N -3.122 116.963 120.300 -0.358 0.000 2.482 14 Y HA -0.103 4.473 4.550 0.044 0.000 0.270 14 Y C -1.241 174.604 175.900 -0.092 0.000 1.152 14 Y CA 0.750 58.784 58.100 -0.109 0.000 1.292 14 Y CB 0.229 38.616 38.460 -0.123 0.000 1.070 14 Y HN -0.327 7.799 8.280 -0.093 0.098 0.528 15 D N -5.852 114.510 120.400 -0.064 0.000 2.782 15 D HA -0.427 4.273 4.640 -0.106 -0.124 0.230 15 D C -0.809 175.458 176.300 -0.055 0.000 1.165 15 D CA 1.169 55.126 54.000 -0.071 0.000 0.664 15 D CB -2.480 38.289 40.800 -0.052 0.000 1.056 15 D HN -0.376 7.796 8.370 -0.143 0.113 0.423 16 T N -0.743 113.751 114.554 -0.100 0.000 2.902 16 T HA 0.047 4.323 4.350 -0.125 0.000 0.283 16 T C -0.642 174.029 174.700 -0.049 0.000 1.009 16 T CA -0.787 61.235 62.100 -0.131 0.000 1.051 16 T CB 1.346 70.071 68.868 -0.238 0.000 0.999 16 T HN -0.798 7.334 8.240 -0.131 0.030 0.474 17 K N 5.712 126.125 120.400 0.023 0.000 2.098 17 K HA 0.364 4.753 4.320 0.115 0.000 0.258 17 K C -1.601 175.129 176.600 0.217 0.000 0.973 17 K CA -2.936 53.412 56.287 0.102 0.000 0.898 17 K CB 0.704 33.213 32.500 0.016 0.000 1.057 17 K HN 0.144 8.371 8.250 -0.037 0.000 0.447 18 P HA -0.098 3.950 4.420 -0.620 0.000 0.271 18 P C -1.474 175.731 177.300 -0.158 0.000 1.218 18 P CA -0.304 62.738 63.100 -0.097 0.000 0.780 18 P CB 0.501 32.215 31.700 0.023 0.000 0.901 19 D N 0.656 120.874 120.400 -0.303 0.000 2.645 19 D HA 0.288 4.754 4.640 -0.289 0.000 0.228 19 D C -1.361 174.804 176.300 -0.226 0.000 1.148 19 D CA -0.971 52.853 54.000 -0.293 0.000 0.860 19 D CB 4.346 44.932 40.800 -0.357 0.000 1.548 19 D HN -0.186 7.979 8.370 -0.506 -0.098 0.460 20 H N -0.685 118.277 119.070 -0.179 0.000 2.761 20 H HA 0.439 4.900 4.556 -0.158 0.000 0.263 20 H C -2.175 173.040 175.328 -0.187 0.000 1.292 20 H CA -2.871 53.096 56.048 -0.135 0.000 1.540 20 H CB -0.493 29.265 29.762 -0.006 0.000 1.569 20 H HN 0.138 7.843 8.280 -0.959 0.000 0.510 21 P HA -0.166 4.042 4.420 -0.352 0.000 0.216 21 P C -0.813 176.326 177.300 -0.268 0.000 1.150 21 P CA 0.788 63.596 63.100 -0.486 0.000 0.837 21 P CB 0.318 31.506 31.700 -0.852 0.000 0.786 22 W N -2.199 119.175 121.300 0.124 0.000 2.332 22 W HA 0.225 4.960 4.660 0.124 0.000 0.306 22 W C 0.721 177.351 176.519 0.185 0.000 1.149 22 W CA -2.471 54.973 57.345 0.165 0.000 1.271 22 W CB -0.071 29.536 29.460 0.244 0.000 1.243 22 W HN -0.325 7.633 8.180 -0.346 0.015 0.459 23 E N 4.424 124.808 120.200 0.308 0.000 2.150 23 E HA -0.257 4.223 4.350 0.216 0.000 0.193 23 E C 0.118 176.757 176.600 0.065 0.000 0.985 23 E CA 1.923 58.432 56.400 0.182 0.000 0.814 23 E CB -0.316 29.454 29.700 0.118 0.000 0.752 23 E HN 0.551 9.082 8.360 0.284 0.000 0.466 24 K N -2.132 118.280 120.400 0.020 0.000 2.585 24 K HA -0.147 4.011 4.320 -0.270 0.000 0.194 24 K C -0.371 175.807 176.600 -0.703 0.000 1.037 24 K CA 0.936 57.032 56.287 -0.318 0.000 0.964 24 K CB -0.152 32.116 32.500 -0.387 0.000 0.787 24 K HN 0.051 8.363 8.250 0.137 0.020 0.488 25 F N -1.526 118.420 119.950 -0.008 0.000 2.710 25 F HA 0.401 4.840 4.527 -0.146 0.000 0.345 25 F C -1.824 173.992 175.800 0.027 0.000 1.362 25 F CA -2.738 55.199 58.000 -0.106 0.000 1.175 25 F CB 0.685 39.463 39.000 -0.370 0.000 1.561 25 F HN -0.625 7.559 8.300 0.179 0.224 0.593 26 P HA -0.039 4.295 4.420 -0.144 0.000 0.225 26 P C -0.978 176.369 177.300 0.078 0.000 1.156 26 P CA 1.163 64.250 63.100 -0.022 0.000 0.787 26 P CB 0.247 31.893 31.700 -0.090 0.000 0.802 27 D N -3.287 117.243 120.400 0.217 0.000 2.355 27 D HA -0.007 4.722 4.640 0.148 0.000 0.218 27 D C -0.289 176.236 176.300 0.375 0.000 1.004 27 D CA 0.562 54.717 54.000 0.258 0.000 0.880 27 D CB -0.138 40.830 40.800 0.280 0.000 0.911 27 D HN 0.339 8.810 8.370 0.237 0.041 0.528 28 Y N -0.927 119.462 120.300 0.148 0.000 2.299 28 Y HA 0.074 4.835 4.550 0.098 -0.153 0.326 28 Y C -0.460 175.458 175.900 0.030 0.000 1.164 28 Y CA -0.797 57.377 58.100 0.122 0.000 1.234 28 Y CB 0.890 39.480 38.460 0.216 0.000 1.219 28 Y HN -0.828 7.613 8.280 0.576 0.185 0.497 29 A N 2.411 125.224 122.820 -0.012 0.000 2.356 29 A HA 0.453 4.790 4.320 -0.171 -0.120 0.310 29 A C -2.338 174.952 177.584 -0.490 0.000 1.075 29 A CA -1.593 50.297 52.037 -0.245 0.000 0.746 29 A CB 3.621 22.464 19.000 -0.262 0.000 1.221 29 A HN 0.240 8.336 8.150 -0.089 0.000 0.443 30 V N 2.331 121.868 119.914 -0.629 0.000 2.487 30 V HA 0.809 4.831 4.120 -0.486 -0.193 0.298 30 V C -1.255 174.362 176.094 -0.796 0.000 1.028 30 V CA -1.586 60.355 62.300 -0.598 0.000 0.860 30 V CB 2.910 34.491 31.823 -0.403 0.000 0.991 30 V HN 0.392 8.251 8.190 -0.541 0.006 0.427 31 F N 7.305 127.125 119.950 -0.216 0.000 2.458 31 F HA 0.295 4.622 4.527 -0.332 0.000 0.336 31 F C -1.382 174.127 175.800 -0.484 0.000 1.114 31 F CA -1.379 56.429 58.000 -0.319 0.000 0.987 31 F CB 2.568 41.406 39.000 -0.269 0.000 1.130 31 F HN 0.500 8.619 8.300 -0.301 0.000 0.458 32 R N 0.019 120.197 120.500 -0.537 0.000 2.629 32 R HA 0.223 3.970 4.340 -0.988 0.000 0.266 32 R C -2.275 173.346 176.300 -1.131 0.000 1.051 32 R CA -1.574 53.840 56.100 -1.142 0.000 0.895 32 R CB 3.061 32.279 30.300 -1.803 0.000 1.246 32 R HN 0.036 8.038 8.270 -0.446 0.000 0.459 33 H N 0.922 119.368 119.070 -1.040 0.000 2.594 33 H HA 0.380 4.790 4.556 -0.243 0.000 0.304 33 H C -0.179 175.093 175.328 -0.094 0.000 1.068 33 H CA -0.618 55.228 56.048 -0.337 0.000 1.308 33 H CB 2.587 32.325 29.762 -0.041 0.000 1.409 33 H HN 0.469 7.818 8.280 -1.551 0.000 0.460 34 S N 4.951 120.657 115.700 0.009 0.000 2.489 34 S HA -0.148 4.482 4.470 0.267 0.000 0.228 34 S C 0.140 174.832 174.600 0.153 0.000 0.995 34 S CA 2.827 61.102 58.200 0.126 0.000 0.934 34 S CB 0.281 63.492 63.200 0.019 0.000 0.771 34 S HN 0.645 8.909 8.310 -0.076 0.000 0.522 35 D N -0.973 119.508 120.400 0.135 0.000 2.350 35 D HA 0.142 4.803 4.640 0.034 0.000 0.213 35 D C -0.332 175.987 176.300 0.032 0.000 1.031 35 D CA 0.981 55.018 54.000 0.061 0.000 0.861 35 D CB -0.217 40.602 40.800 0.031 0.000 0.926 35 D HN 0.233 8.648 8.370 0.159 0.050 0.520 36 N N -1.346 117.442 118.700 0.146 0.000 2.445 36 N HA -0.024 4.619 4.740 -0.163 0.000 0.204 36 N C -0.480 175.043 175.510 0.021 0.000 1.098 36 N CA -0.498 52.573 53.050 0.035 0.000 0.859 36 N CB 2.682 41.241 38.487 0.120 0.000 1.249 36 N HN -0.686 7.702 8.380 0.309 0.177 0.462 37 D N 1.293 121.885 120.400 0.321 0.000 10.582 37 D HA -0.321 4.313 4.640 -0.011 0.000 0.328 37 D C -1.737 174.002 176.300 -0.934 0.000 3.012 37 D CA 1.598 55.488 54.000 -0.184 0.000 2.655 37 D CB 0.184 40.890 40.800 -0.157 0.000 1.141 37 D HN -0.105 8.696 8.370 0.719 0.000 0.896 38 K N 2.640 121.855 120.400 -1.975 0.000 5.407 38 K HA -0.243 3.312 4.320 -1.275 0.000 0.880 38 K C -1.987 173.862 176.600 -1.252 0.000 1.791 38 K CA 0.914 56.377 56.287 -1.372 0.000 1.529 38 K CB -0.671 31.509 32.500 -0.533 0.000 2.555 38 K HN 0.421 7.094 8.250 -2.629 0.000 0.247 39 W N 0.867 121.983 121.300 -0.307 0.000 2.882 39 W HA 0.229 4.904 4.660 0.024 0.000 0.382 39 W C -2.400 173.694 176.519 -0.707 0.000 1.143 39 W CA -0.775 56.435 57.345 -0.225 0.000 1.155 39 W CB 1.458 30.870 29.460 -0.080 0.000 1.466 39 W HN -0.139 7.298 8.180 -1.240 0.000 0.570 40 Y N -1.662 118.794 120.300 0.260 0.000 2.313 40 Y HA 0.015 4.538 4.550 -0.045 0.000 0.320 40 Y C -1.884 173.986 175.900 -0.050 0.000 1.171 40 Y CA 0.435 58.493 58.100 -0.071 0.000 1.093 40 Y CB 1.976 40.102 38.460 -0.555 0.000 1.224 40 Y HN 0.020 8.517 8.280 0.362 0.000 0.421 41 A N 2.106 124.960 122.820 0.055 0.000 2.550 41 A HA 0.429 4.814 4.320 0.109 0.000 0.282 41 A C -2.774 174.830 177.584 0.034 0.000 1.071 41 A CA 0.042 52.138 52.037 0.097 0.000 0.838 41 A CB 1.724 20.828 19.000 0.174 0.000 1.361 41 A HN 0.232 8.377 8.150 -0.009 0.000 0.408 42 L N 0.649 121.877 121.223 0.008 0.000 2.408 42 L HA 1.115 5.585 4.340 -0.131 -0.209 0.268 42 L C -2.068 174.770 176.870 -0.054 0.000 0.986 42 L CA -1.425 53.378 54.840 -0.062 0.000 0.820 42 L CB 3.368 45.393 42.059 -0.058 0.000 1.303 42 L HN -0.070 8.168 8.230 0.014 0.000 0.411 43 L N 3.989 125.155 121.223 -0.094 0.000 2.325 43 L HA 0.845 5.282 4.340 -0.129 -0.175 0.281 43 L C -1.668 175.028 176.870 -0.291 0.000 1.004 43 L CA -1.289 53.482 54.840 -0.115 0.000 0.823 43 L CB 2.675 44.761 42.059 0.045 0.000 1.236 43 L HN 0.306 8.454 8.230 -0.138 0.000 0.415 44 M N 1.582 120.977 119.600 -0.342 0.000 2.578 44 M HA 0.511 4.638 4.480 -0.588 0.000 0.276 44 M C -2.735 173.422 176.300 -0.239 0.000 1.245 44 M CA -1.229 53.724 55.300 -0.578 0.000 0.871 44 M CB 3.791 35.640 32.600 -1.253 0.000 1.722 44 M HN 0.200 8.354 8.290 -0.226 0.000 0.473 45 D N 3.340 123.667 120.400 -0.122 0.000 2.347 45 D HA 0.743 5.554 4.640 -0.035 -0.192 0.235 45 D C -0.173 176.139 176.300 0.020 0.000 1.149 45 D CA -0.009 53.981 54.000 -0.017 0.000 0.850 45 D CB 0.279 41.098 40.800 0.032 0.000 1.061 45 D HN 0.106 8.413 8.370 -0.105 0.000 0.487 46 I N -0.741 119.826 120.570 -0.005 0.000 2.603 46 I HA 0.650 4.828 4.170 0.013 0.000 0.300 46 I C -2.598 173.494 176.117 -0.041 0.000 1.017 46 I CA -3.627 57.664 61.300 -0.015 0.000 1.098 46 I CB 1.582 39.558 38.000 -0.039 0.000 1.279 46 I HN -0.166 8.031 8.210 -0.020 0.000 0.437 47 P HA -0.147 4.248 4.420 -0.041 0.000 0.264 47 P C -0.050 177.197 177.300 -0.088 0.000 1.179 47 P CA 0.367 63.430 63.100 -0.062 0.000 0.763 47 P CB -0.015 31.642 31.700 -0.071 0.000 0.806 48 A N 3.686 126.459 122.820 -0.079 0.000 2.070 48 A HA -0.298 3.951 4.320 -0.118 0.000 0.220 48 A C 0.701 178.201 177.584 -0.140 0.000 1.159 48 A CA 2.912 54.886 52.037 -0.105 0.000 0.656 48 A CB -0.000 18.955 19.000 -0.074 0.000 0.800 48 A HN 0.004 8.119 8.150 -0.059 0.000 0.453 49 E N -6.480 113.651 120.200 -0.116 0.000 2.427 49 E HA -0.090 4.409 4.350 -0.119 -0.221 0.196 49 E C 1.169 177.681 176.600 -0.148 0.000 1.028 49 E CA 1.167 57.496 56.400 -0.118 0.000 0.864 49 E CB -0.658 28.991 29.700 -0.086 0.000 0.813 49 E HN 0.136 8.398 8.360 -0.095 0.042 0.514 50 K N -1.914 118.384 120.400 -0.171 0.000 2.418 50 K HA -0.084 4.114 4.320 -0.202 0.000 0.195 50 K C 0.623 177.097 176.600 -0.210 0.000 1.035 50 K CA 0.757 56.916 56.287 -0.213 0.000 1.003 50 K CB 0.228 32.565 32.500 -0.272 0.000 0.793 50 K HN -0.269 7.706 8.250 -0.156 0.181 0.494 51 I N -8.830 111.580 120.570 -0.266 0.000 4.018 51 I HA 0.320 4.347 4.170 -0.238 0.000 0.337 51 I C 0.226 175.931 176.117 -0.686 0.000 1.327 51 I CA -0.615 60.425 61.300 -0.434 0.000 1.100 51 I CB 0.617 38.303 38.000 -0.524 0.000 1.025 51 I HN -0.763 7.130 8.210 -0.259 0.161 0.396 52 G N 0.022 108.597 108.800 -0.376 0.000 2.194 52 G HA2 -0.382 3.505 3.960 -0.121 0.000 0.236 52 G HA3 -0.382 3.471 3.960 -0.177 0.000 0.236 52 G C -0.462 174.319 174.900 -0.199 0.000 0.987 52 G CA 0.214 45.177 45.100 -0.229 0.000 0.635 52 G HN -0.696 7.257 8.290 -0.273 0.173 0.520 53 I N 0.721 121.118 120.570 -0.288 0.000 2.529 53 I HA -0.123 4.010 4.170 -0.060 0.000 0.284 53 I C -0.028 176.038 176.117 -0.084 0.000 1.082 53 I CA -0.473 60.744 61.300 -0.137 0.000 1.406 53 I CB 0.493 38.410 38.000 -0.139 0.000 1.405 53 I HN -0.645 7.244 8.210 -0.419 0.070 0.548 54 N N 5.588 124.263 118.700 -0.040 0.000 2.166 54 N HA -0.224 4.495 4.740 -0.035 0.000 0.186 54 N C 0.282 175.771 175.510 -0.034 0.000 1.019 54 N CA 1.660 54.691 53.050 -0.031 0.000 0.856 54 N CB -0.337 38.142 38.487 -0.013 0.000 0.993 54 N HN 0.393 8.761 8.380 -0.020 0.000 0.426 55 G N -1.150 107.631 108.800 -0.031 0.000 2.464 55 G HA2 -0.247 3.701 3.960 -0.020 0.000 0.231 55 G HA3 -0.247 3.698 3.960 -0.024 0.000 0.231 55 G C -0.848 174.030 174.900 -0.037 0.000 1.267 55 G CA -0.423 44.660 45.100 -0.028 0.000 0.863 55 G HN -0.257 8.006 8.290 -0.027 0.011 0.559 56 D N 0.526 120.908 120.400 -0.029 0.000 2.363 56 D HA 0.032 4.648 4.640 -0.041 0.000 0.214 56 D C -0.244 176.040 176.300 -0.027 0.000 1.093 56 D CA -0.712 53.269 54.000 -0.031 0.000 0.837 56 D CB 0.663 41.449 40.800 -0.025 0.000 0.948 56 D HN 0.047 8.403 8.370 -0.022 0.000 0.507 57 K N -1.462 118.924 120.400 -0.024 0.000 2.237 57 K HA -0.001 4.312 4.320 -0.012 0.000 0.270 57 K C -0.114 176.474 176.600 -0.020 0.000 1.015 57 K CA -0.568 55.709 56.287 -0.017 0.000 0.949 57 K CB 0.464 32.957 32.500 -0.012 0.000 0.976 57 K HN -0.590 7.567 8.250 -0.025 0.078 0.472 58 R N 1.630 122.123 120.500 -0.012 0.000 2.490 58 R HA -0.173 4.156 4.340 -0.019 0.000 0.280 58 R C -0.260 176.033 176.300 -0.011 0.000 1.077 58 R CA 0.336 56.430 56.100 -0.010 0.000 1.065 58 R CB 0.748 31.051 30.300 0.005 0.000 1.003 58 R HN 0.162 8.428 8.270 -0.006 0.000 0.470 59 V N -3.069 116.835 119.914 -0.016 0.000 3.102 59 V HA 0.562 4.800 4.120 -0.010 -0.124 0.312 59 V C -1.948 174.134 176.094 -0.020 0.000 1.135 59 V CA -2.865 59.425 62.300 -0.016 0.000 1.022 59 V CB 4.203 36.014 31.823 -0.020 0.000 1.056 59 V HN -0.078 8.099 8.190 -0.021 0.000 0.436 60 D N 1.324 121.709 120.400 -0.025 0.000 2.233 60 D HA 0.527 5.272 4.640 -0.049 -0.135 0.240 60 D C -0.896 175.366 176.300 -0.064 0.000 1.074 60 D CA -0.684 53.289 54.000 -0.046 0.000 0.838 60 D CB 2.370 43.144 40.800 -0.043 0.000 1.124 60 D HN 0.218 8.970 8.370 -0.020 -0.394 0.475 61 V N 0.439 120.308 119.914 -0.075 0.000 3.040 61 V HA 1.139 5.368 4.120 -0.079 -0.156 0.312 61 V C -2.441 173.580 176.094 -0.122 0.000 1.115 61 V CA -3.493 58.766 62.300 -0.070 0.000 0.998 61 V CB 3.870 35.697 31.823 0.007 0.000 1.042 61 V HN -0.067 8.075 8.190 -0.081 0.000 0.433 62 I N -5.282 115.205 120.570 -0.139 0.000 2.828 62 I HA 0.808 5.091 4.170 -0.130 -0.191 0.302 62 I C -1.697 174.399 176.117 -0.036 0.000 1.101 62 I CA -2.714 58.489 61.300 -0.161 0.000 1.031 62 I CB 4.030 41.770 38.000 -0.433 0.000 1.231 62 I HN -0.316 7.830 8.210 -0.106 0.000 0.427 63 D N 2.839 123.244 120.400 0.008 0.000 2.308 63 D HA 0.147 4.831 4.640 0.073 0.000 0.251 63 D C -1.039 175.323 176.300 0.103 0.000 1.127 63 D CA -0.308 53.722 54.000 0.050 0.000 0.876 63 D CB 1.369 42.157 40.800 -0.019 0.000 1.176 63 D HN -0.196 8.175 8.370 0.002 0.000 0.446 64 L N 5.327 126.637 121.223 0.146 0.000 2.376 64 L HA 0.380 4.833 4.340 0.188 0.000 0.275 64 L C -1.964 175.052 176.870 0.243 0.000 0.987 64 L CA -1.567 53.381 54.840 0.180 0.000 0.828 64 L CB 3.315 45.459 42.059 0.143 0.000 1.249 64 L HN -0.054 8.270 8.230 0.157 0.000 0.409 65 K N 7.081 127.649 120.400 0.281 0.000 2.258 65 K HA 0.567 5.381 4.320 0.438 -0.232 0.284 65 K C -1.194 175.557 176.600 0.252 0.000 1.051 65 K CA -0.503 55.992 56.287 0.347 0.000 0.923 65 K CB 0.751 33.485 32.500 0.391 0.000 1.046 65 K HN 0.316 8.725 8.250 0.265 0.000 0.474 66 V N 2.183 122.221 119.914 0.208 0.000 3.130 66 V HA 0.426 4.634 4.120 0.146 0.000 0.310 66 V C -1.677 174.471 176.094 0.091 0.000 1.158 66 V CA -3.507 58.874 62.300 0.135 0.000 1.029 66 V CB 3.009 34.890 31.823 0.098 0.000 1.057 66 V HN -0.168 8.156 8.190 0.223 0.000 0.436 67 Q N 0.492 120.332 119.800 0.066 0.000 2.417 67 Q HA 0.229 4.598 4.340 0.048 0.000 0.241 67 Q C -0.373 175.609 176.000 -0.029 0.000 1.008 67 Q CA -1.713 54.109 55.803 0.032 0.000 0.901 67 Q CB 0.075 28.836 28.738 0.039 0.000 1.259 67 Q HN 0.239 8.554 8.270 0.074 0.000 0.489 68 P HA -0.155 4.154 4.420 -0.185 0.000 0.222 68 P C -0.084 177.174 177.300 -0.069 0.000 1.147 68 P CA 1.942 64.967 63.100 -0.125 0.000 0.790 68 P CB 0.241 31.857 31.700 -0.139 0.000 0.780 69 E N -3.200 116.980 120.200 -0.035 0.000 2.340 69 E HA -0.036 4.298 4.350 -0.027 0.000 0.194 69 E C 0.980 177.573 176.600 -0.011 0.000 0.996 69 E CA 1.100 57.488 56.400 -0.020 0.000 0.869 69 E CB -0.752 28.943 29.700 -0.008 0.000 0.835 69 E HN 0.401 8.710 8.360 -0.024 0.037 0.493 70 L N -0.878 120.343 121.223 -0.002 0.000 2.592 70 L HA 0.151 4.496 4.340 0.009 0.000 0.227 70 L C 1.167 178.039 176.870 0.004 0.000 1.127 70 L CA 0.618 55.464 54.840 0.010 0.000 0.884 70 L CB -0.114 41.962 42.059 0.029 0.000 1.065 70 L HN -0.914 7.210 8.230 -0.003 0.104 0.457 71 V N 1.902 121.808 119.914 -0.013 0.000 2.343 71 V HA -0.381 3.738 4.120 -0.003 0.000 0.247 71 V C 1.131 177.216 176.094 -0.016 0.000 1.051 71 V CA 3.526 65.815 62.300 -0.018 0.000 1.036 71 V CB -0.401 31.393 31.823 -0.048 0.000 0.654 71 V HN -0.581 7.524 8.190 -0.025 0.071 0.451 72 G N -3.177 105.612 108.800 -0.019 0.000 2.418 72 G HA2 -0.393 3.554 3.960 -0.021 0.000 0.217 72 G HA3 -0.393 3.556 3.960 -0.017 0.000 0.217 72 G C 1.304 176.196 174.900 -0.013 0.000 1.158 72 G CA 2.187 47.276 45.100 -0.018 0.000 0.771 72 G HN 0.110 8.387 8.290 -0.022 0.000 0.545 73 S N 1.676 117.373 115.700 -0.006 0.000 2.345 73 S HA -0.234 4.233 4.470 -0.005 0.000 0.220 73 S C 1.890 176.489 174.600 -0.002 0.000 1.031 73 S CA 2.912 61.111 58.200 -0.001 0.000 0.996 73 S CB -0.146 63.059 63.200 0.008 0.000 0.882 73 S HN -0.483 7.746 8.310 -0.004 0.079 0.445 74 L N 1.037 122.263 121.223 0.006 0.000 2.056 74 L HA -0.216 4.129 4.340 0.009 0.000 0.207 74 L C 2.135 178.999 176.870 -0.010 0.000 1.078 74 L CA 2.832 57.677 54.840 0.008 0.000 0.749 74 L CB 0.030 42.106 42.059 0.028 0.000 0.901 74 L HN -0.217 8.019 8.230 0.010 0.000 0.433 75 R N -2.564 117.927 120.500 -0.015 0.000 2.237 75 R HA -0.265 4.051 4.340 -0.041 0.000 0.219 75 R C 1.194 177.461 176.300 -0.055 0.000 1.080 75 R CA 2.381 58.460 56.100 -0.035 0.000 0.995 75 R CB -0.108 30.177 30.300 -0.025 0.000 0.875 75 R HN 0.276 8.426 8.270 -0.008 0.115 0.462 76 K N -2.760 117.616 120.400 -0.040 0.000 2.155 76 K HA -0.164 4.127 4.320 -0.048 0.000 0.203 76 K C 0.295 176.862 176.600 -0.055 0.000 1.052 76 K CA 0.832 57.092 56.287 -0.044 0.000 0.948 76 K CB 0.062 32.545 32.500 -0.028 0.000 0.728 76 K HN -0.470 7.607 8.250 -0.028 0.156 0.448 77 K N 0.549 120.919 120.400 -0.050 0.000 2.401 77 K HA 0.082 4.375 4.320 -0.045 0.000 0.278 77 K C -1.585 174.961 176.600 -0.090 0.000 1.018 77 K CA -1.285 54.969 56.287 -0.054 0.000 0.981 77 K CB -0.747 31.731 32.500 -0.037 0.000 0.933 77 K HN -0.781 7.336 8.250 -0.039 0.110 0.477 78 P HA -0.082 4.226 4.420 -0.186 0.000 0.274 78 P C 0.070 177.301 177.300 -0.116 0.000 1.237 78 P CA 0.283 63.309 63.100 -0.123 0.000 0.793 78 P CB 0.457 32.114 31.700 -0.072 0.000 0.977 79 G N -0.321 108.385 108.800 -0.156 0.000 2.241 79 G HA2 -0.265 3.738 3.960 0.073 0.000 0.244 79 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.244 79 G C -0.856 174.014 174.900 -0.049 0.000 0.998 79 G CA 0.221 45.299 45.100 -0.036 0.000 0.621 79 G HN 0.180 8.322 8.290 -0.246 0.000 0.519 80 I N 1.899 122.364 120.570 -0.174 0.000 2.312 80 I HA 0.087 4.276 4.170 0.031 0.000 0.290 80 I C -1.155 174.823 176.117 -0.232 0.000 1.008 80 I CA -0.078 61.167 61.300 -0.093 0.000 1.226 80 I CB 0.403 38.370 38.000 -0.056 0.000 1.371 80 I HN -0.989 6.981 8.210 -0.219 0.108 0.468 81 Y N 8.073 128.397 120.300 0.040 0.000 2.457 81 Y HA 0.297 4.871 4.550 0.040 0.000 0.333 81 Y C -2.136 173.806 175.900 0.070 0.000 1.119 81 Y CA -2.256 55.874 58.100 0.051 0.000 1.143 81 Y CB 1.926 40.420 38.460 0.055 0.000 1.230 81 Y HN -0.169 8.280 8.280 0.283 0.000 0.469 82 P HA -0.071 4.422 4.420 0.121 0.000 0.272 82 P C -1.390 176.027 177.300 0.196 0.000 1.223 82 P CA -0.671 62.522 63.100 0.156 0.000 0.784 82 P CB 0.902 32.669 31.700 0.112 0.000 0.923 83 A N -0.178 122.743 122.820 0.169 0.000 2.511 83 A HA 0.110 4.553 4.320 0.206 0.000 0.242 83 A C 0.857 178.516 177.584 0.125 0.000 1.069 83 A CA 0.041 52.182 52.037 0.173 0.000 0.763 83 A CB 0.978 20.105 19.000 0.211 0.000 1.001 83 A HN -0.139 8.096 8.150 0.142 0.000 0.498 84 Y N -0.578 119.791 120.300 0.116 0.000 2.466 84 Y HA 0.009 4.568 4.550 0.016 0.000 0.272 84 Y C -0.825 175.027 175.900 -0.081 0.000 1.169 84 Y CA -0.673 57.415 58.100 -0.020 0.000 1.285 84 Y CB -0.428 37.971 38.460 -0.102 0.000 1.078 84 Y HN 0.419 8.623 8.280 -0.128 0.000 0.523 85 H N 1.029 119.884 119.070 -0.359 0.000 2.211 85 H HA 0.001 4.493 4.556 -0.107 0.000 0.327 85 H C 0.579 175.894 175.328 -0.022 0.000 1.722 85 H CA -0.254 55.694 56.048 -0.167 0.000 1.437 85 H CB 0.900 30.599 29.762 -0.105 0.000 1.716 85 H HN -0.491 7.561 8.280 -0.247 0.079 0.618 86 M N -1.297 118.403 119.600 0.166 0.000 2.117 86 M HA -0.229 4.278 4.480 0.046 0.000 0.262 86 M C 0.583 176.862 176.300 -0.035 0.000 1.065 86 M CA 2.318 57.649 55.300 0.053 0.000 1.114 86 M CB 0.262 32.891 32.600 0.048 0.000 1.361 86 M HN -0.017 8.431 8.290 0.263 0.000 0.408 87 N N -3.064 115.559 118.700 -0.128 0.000 2.374 87 N HA -0.077 4.526 4.740 -0.229 0.000 0.284 87 N C -0.898 174.525 175.510 -0.144 0.000 1.280 87 N CA 0.394 53.265 53.050 -0.298 0.000 0.963 87 N CB 0.950 38.876 38.487 -0.935 0.000 1.141 87 N HN -0.394 7.948 8.380 -0.062 0.000 0.565 88 K N -1.826 118.471 120.400 -0.172 0.000 3.172 88 K HA -0.058 4.261 4.320 -0.002 0.000 0.237 88 K C 0.234 176.770 176.600 -0.106 0.000 2.324 88 K CA 1.588 57.831 56.287 -0.073 0.000 1.521 88 K CB 0.880 33.350 32.500 -0.050 0.000 2.603 88 K HN 0.279 8.377 8.250 -0.255 0.000 0.537 89 E N 0.366 120.444 120.200 -0.204 0.000 2.106 89 E HA -0.287 3.978 4.350 -0.143 0.000 0.192 89 E C 0.981 177.404 176.600 -0.295 0.000 0.984 89 E CA 2.833 59.081 56.400 -0.253 0.000 0.806 89 E CB -0.905 28.581 29.700 -0.357 0.000 0.750 89 E HN 0.332 8.560 8.360 -0.220 0.000 0.458 90 H N -1.459 117.444 119.070 -0.278 0.000 2.293 90 H HA -0.113 4.359 4.556 -0.140 0.000 0.300 90 H C 0.159 175.426 175.328 -0.102 0.000 1.082 90 H CA 3.020 58.862 56.048 -0.343 0.000 1.308 90 H CB 0.350 29.598 29.762 -0.857 0.000 1.375 90 H HN -0.117 7.844 8.280 -0.532 0.000 0.495 91 W N -4.693 116.649 121.300 0.069 0.000 2.632 91 W HA 0.525 5.372 4.660 0.054 -0.154 0.328 91 W C -0.897 175.638 176.519 0.026 0.000 1.044 91 W CA -2.559 54.800 57.345 0.022 0.000 1.225 91 W CB 1.815 31.233 29.460 -0.070 0.000 1.396 91 W HN -0.458 7.535 8.180 -0.312 0.000 0.499 92 I N 1.246 121.973 120.570 0.261 0.000 2.498 92 I HA 0.291 4.558 4.170 0.161 0.000 0.290 92 I C -0.714 175.500 176.117 0.162 0.000 1.032 92 I CA -1.894 59.508 61.300 0.171 0.000 1.073 92 I CB 3.292 41.363 38.000 0.118 0.000 1.251 92 I HN 0.582 8.959 8.210 0.278 0.000 0.426 93 T N 8.455 123.112 114.554 0.171 0.000 2.832 93 T HA 0.097 4.530 4.350 0.138 0.000 0.296 93 T C -1.045 173.737 174.700 0.138 0.000 0.968 93 T CA 0.581 62.780 62.100 0.165 0.000 1.107 93 T CB 0.369 69.371 68.868 0.224 0.000 0.916 93 T HN 0.053 8.476 8.240 0.183 -0.073 0.517 94 V N 6.357 126.322 119.914 0.085 0.000 2.495 94 V HA 0.092 4.257 4.120 0.075 0.000 0.298 94 V C -2.213 173.905 176.094 0.041 0.000 1.031 94 V CA -1.301 61.032 62.300 0.055 0.000 0.871 94 V CB 2.376 34.206 31.823 0.013 0.000 0.988 94 V HN 0.059 8.285 8.190 0.060 0.000 0.432 95 L N 6.209 127.476 121.223 0.073 0.000 2.312 95 L HA 0.219 4.584 4.340 0.040 0.000 0.287 95 L C 0.494 177.366 176.870 0.003 0.000 1.091 95 L CA -0.666 54.208 54.840 0.058 0.000 0.846 95 L CB -0.275 41.860 42.059 0.127 0.000 1.219 95 L HN -0.280 8.006 8.230 0.093 0.000 0.439 96 L N 8.440 129.640 121.223 -0.039 0.000 2.056 96 L HA -0.383 3.919 4.340 -0.063 0.000 0.207 96 L C 0.912 177.766 176.870 -0.026 0.000 1.078 96 L CA 2.862 57.666 54.840 -0.059 0.000 0.749 96 L CB -0.060 41.938 42.059 -0.102 0.000 0.901 96 L HN 0.440 8.639 8.230 -0.052 0.000 0.433 97 N N -4.598 114.094 118.700 -0.014 0.000 2.501 97 N HA -0.079 4.659 4.740 -0.004 0.000 0.195 97 N C 0.141 175.657 175.510 0.009 0.000 1.213 97 N CA 0.790 53.839 53.050 -0.002 0.000 0.864 97 N CB 0.088 38.574 38.487 -0.001 0.000 0.999 97 N HN -0.501 7.869 8.380 -0.017 0.000 0.454 98 G N -1.027 107.781 108.800 0.014 0.000 2.509 98 G HA2 0.300 4.282 3.960 0.037 0.000 0.269 98 G HA3 0.300 4.339 3.960 0.043 -0.053 0.269 98 G C -2.190 172.717 174.900 0.010 0.000 1.416 98 G CA -1.836 43.281 45.100 0.028 0.000 1.052 98 G HN -0.543 7.508 8.290 0.007 0.243 0.542 99 P HA 0.092 4.511 4.420 -0.003 0.000 0.245 99 P C -0.538 176.754 177.300 -0.015 0.000 1.212 99 P CA -0.073 63.025 63.100 -0.003 0.000 0.774 99 P CB -0.160 31.539 31.700 -0.001 0.000 0.999 100 L N 0.180 121.392 121.223 -0.018 0.000 2.490 100 L HA -0.063 4.382 4.340 -0.032 -0.124 0.274 100 L C 0.906 177.747 176.870 -0.048 0.000 1.201 100 L CA 0.846 55.666 54.840 -0.032 0.000 0.869 100 L CB -0.795 41.245 42.059 -0.032 0.000 1.123 100 L HN -0.256 7.883 8.230 -0.009 0.086 0.484 101 G N 1.156 109.918 108.800 -0.062 0.000 2.476 101 G HA2 0.150 4.067 3.960 -0.071 0.000 0.286 101 G HA3 0.150 4.062 3.960 -0.079 0.000 0.286 101 G C -0.287 174.520 174.900 -0.154 0.000 1.177 101 G CA -1.441 43.608 45.100 -0.086 0.000 0.870 101 G HN -0.084 8.483 8.290 -0.055 -0.310 0.528 102 A N 2.007 124.709 122.820 -0.196 0.000 1.902 102 A HA -0.287 3.819 4.320 -0.357 0.000 0.217 102 A C 1.756 178.912 177.584 -0.714 0.000 1.181 102 A CA 3.008 54.810 52.037 -0.392 0.000 0.623 102 A CB -0.342 18.491 19.000 -0.278 0.000 0.818 102 A HN 0.500 8.566 8.150 -0.140 0.000 0.443 103 K N -3.191 116.969 120.400 -0.401 0.000 2.155 103 K HA -0.191 3.929 4.320 -0.335 0.000 0.203 103 K C 1.742 178.245 176.600 -0.161 0.000 1.052 103 K CA 2.414 58.539 56.287 -0.270 0.000 0.948 103 K CB -0.781 31.665 32.500 -0.090 0.000 0.728 103 K HN 0.253 8.355 8.250 -0.247 0.000 0.448 104 E N -0.326 119.793 120.200 -0.135 0.000 2.072 104 E HA -0.265 4.068 4.350 -0.028 0.000 0.191 104 E C 2.365 178.937 176.600 -0.047 0.000 0.985 104 E CA 2.791 59.154 56.400 -0.062 0.000 0.801 104 E CB -0.318 29.350 29.700 -0.053 0.000 0.750 104 E HN -0.045 8.128 8.360 -0.150 0.097 0.452 105 I N -0.566 119.943 120.570 -0.101 0.000 2.226 105 I HA -0.561 3.611 4.170 0.005 0.000 0.245 105 I C 1.719 177.873 176.117 0.062 0.000 1.100 105 I CA 4.154 65.434 61.300 -0.033 0.000 1.374 105 I CB -0.218 37.741 38.000 -0.068 0.000 1.057 105 I HN -0.120 7.986 8.210 -0.173 0.000 0.413 106 H N -0.542 118.478 119.070 -0.084 0.000 2.352 106 H HA -0.440 4.014 4.556 -0.169 0.000 0.299 106 H C 2.448 177.796 175.328 0.033 0.000 1.097 106 H CA 2.909 58.910 56.048 -0.079 0.000 1.311 106 H CB -0.067 29.660 29.762 -0.059 0.000 1.377 106 H HN -0.345 7.790 8.280 -0.242 0.000 0.504 107 S N -0.438 115.360 115.700 0.163 0.000 2.368 107 S HA -0.348 4.198 4.470 0.127 0.000 0.225 107 S C 2.060 176.734 174.600 0.124 0.000 1.030 107 S CA 3.609 61.882 58.200 0.121 0.000 0.999 107 S CB -0.169 63.077 63.200 0.077 0.000 0.844 107 S HN -0.490 7.890 8.310 0.122 0.003 0.459 108 L N 0.902 122.191 121.223 0.111 0.000 2.046 108 L HA -0.273 4.131 4.340 0.107 0.000 0.208 108 L C 2.516 179.488 176.870 0.170 0.000 1.077 108 L CA 3.057 57.968 54.840 0.118 0.000 0.747 108 L CB -0.137 41.977 42.059 0.092 0.000 0.896 108 L HN -0.635 7.650 8.230 0.091 0.000 0.432 109 I N -0.387 120.304 120.570 0.201 0.000 2.226 109 I HA -0.476 3.870 4.170 0.293 0.000 0.245 109 I C 2.407 178.722 176.117 0.330 0.000 1.100 109 I CA 3.871 65.345 61.300 0.290 0.000 1.374 109 I CB -0.084 38.111 38.000 0.325 0.000 1.057 109 I HN 0.267 8.584 8.210 0.178 0.000 0.413 110 E N 0.436 120.791 120.200 0.258 0.000 2.097 110 E HA -0.485 4.006 4.350 0.235 0.000 0.196 110 E C 2.052 178.812 176.600 0.266 0.000 1.000 110 E CA 3.497 60.039 56.400 0.235 0.000 0.804 110 E CB -0.696 29.095 29.700 0.152 0.000 0.740 110 E HN -0.104 8.389 8.360 0.222 0.000 0.454 111 D N -2.207 118.318 120.400 0.209 0.000 2.117 111 D HA -0.225 4.657 4.640 0.159 -0.146 0.197 111 D C 2.392 178.816 176.300 0.207 0.000 0.987 111 D CA 2.946 57.053 54.000 0.178 0.000 0.829 111 D CB -0.275 40.607 40.800 0.137 0.000 0.961 111 D HN -0.536 7.945 8.370 0.187 0.002 0.460 112 S N -0.128 115.722 115.700 0.250 0.000 2.406 112 S HA -0.217 4.384 4.470 0.220 0.000 0.228 112 S C 2.128 176.916 174.600 0.314 0.000 1.020 112 S CA 2.672 61.033 58.200 0.268 0.000 0.965 112 S CB 0.392 63.767 63.200 0.291 0.000 0.798 112 S HN -0.565 7.815 8.310 0.253 0.082 0.488 113 F N 5.625 125.710 119.950 0.224 0.000 2.126 113 F HA -0.182 4.508 4.527 0.271 0.000 0.299 113 F C 2.119 177.979 175.800 0.101 0.000 1.096 113 F CA 2.984 61.094 58.000 0.183 0.000 1.255 113 F CB -0.015 39.038 39.000 0.088 0.000 0.997 113 F HN 0.619 8.996 8.300 0.494 0.219 0.479 114 Q N -2.684 117.168 119.800 0.087 0.000 2.217 114 Q HA -0.428 3.853 4.340 -0.098 0.000 0.209 114 Q C 2.152 178.103 176.000 -0.082 0.000 0.988 114 Q CA 3.047 58.832 55.803 -0.030 0.000 0.878 114 Q CB -0.192 28.591 28.738 0.074 0.000 0.909 114 Q HN -0.288 8.137 8.270 0.259 0.000 0.424 115 L N -4.904 116.315 121.223 -0.007 0.000 2.418 115 L HA -0.078 4.278 4.340 0.026 0.000 0.218 115 L C 0.816 177.675 176.870 -0.018 0.000 1.125 115 L CA 1.262 56.119 54.840 0.028 0.000 0.835 115 L CB 0.144 42.272 42.059 0.116 0.000 0.953 115 L HN -0.452 7.668 8.230 0.059 0.146 0.454 116 T N -6.788 107.697 114.554 -0.114 0.000 3.186 116 T HA 0.027 4.390 4.350 0.021 0.000 0.257 116 T C 0.017 174.451 174.700 -0.443 0.000 1.029 116 T CA -1.391 60.638 62.100 -0.119 0.000 0.916 116 T CB 0.414 69.344 68.868 0.103 0.000 1.041 116 T HN -0.313 7.631 8.240 -0.165 0.197 0.562 117 R N 1.921 122.107 120.500 -0.523 0.000 2.623 117 R HA -0.143 3.698 4.340 -0.832 0.000 0.271 117 R C -0.785 175.320 176.300 -0.325 0.000 1.043 117 R CA 0.541 56.314 56.100 -0.544 0.000 1.083 117 R CB 0.621 30.710 30.300 -0.352 0.000 0.974 117 R HN -0.855 7.099 8.270 -0.390 0.082 0.436 118 L N 1.422 122.470 121.223 -0.291 0.000 2.436 118 L HA -0.046 4.153 4.340 -0.235 0.000 0.265 118 L C 0.413 177.185 176.870 -0.163 0.000 1.168 118 L CA 0.015 54.725 54.840 -0.218 0.000 0.815 118 L CB 0.448 42.401 42.059 -0.177 0.000 1.109 118 L HN -0.106 7.938 8.230 -0.310 0.000 0.462 119 E N -1.970 118.117 120.200 -0.187 0.000 2.613 119 E HA -0.432 3.864 4.350 -0.091 0.000 0.161 119 E C -0.584 176.051 176.600 0.057 0.000 1.664 119 E CA 0.520 56.875 56.400 -0.075 0.000 0.661 119 E CB -1.064 28.616 29.700 -0.033 0.000 1.098 119 E HN 0.710 8.922 8.360 -0.247 0.000 0.364 120 H N -2.163 116.791 119.070 -0.193 0.000 2.389 120 H HA -0.160 4.365 4.556 -0.052 0.000 0.299 120 H C -0.129 175.197 175.328 -0.004 0.000 1.081 120 H CA 1.294 57.275 56.048 -0.111 0.000 1.345 120 H CB 0.130 29.830 29.762 -0.104 0.000 1.393 120 H HN 0.139 8.196 8.280 -0.371 0.000 0.520 121 H N -5.036 114.162 119.070 0.214 0.000 3.046 121 H HA 0.078 4.761 4.556 0.211 0.000 0.363 121 H C -2.324 173.079 175.328 0.124 0.000 1.203 121 H CA -0.849 55.244 56.048 0.075 0.000 1.169 121 H CB 1.868 31.545 29.762 -0.142 0.000 1.851 121 H HN -0.654 7.654 8.280 0.048 0.000 0.546 122 H N 3.833 123.016 119.070 0.188 0.000 3.291 122 H HA 0.153 4.671 4.556 -0.064 0.000 0.376 122 H C -1.488 173.875 175.328 0.058 0.000 1.598 122 H CA 0.635 56.700 56.048 0.029 0.000 1.599 122 H CB 0.017 29.809 29.762 0.051 0.000 2.255 122 H HN 0.144 8.762 8.280 0.565 0.000 0.686 123 H N 3.464 122.342 119.070 -0.319 0.000 3.128 123 H HA 0.331 4.703 4.556 -0.307 0.000 0.336 123 H C -1.069 174.097 175.328 -0.269 0.000 1.026 123 H CA -0.467 55.417 56.048 -0.274 0.000 1.376 123 H CB 0.830 30.518 29.762 -0.124 0.000 1.882 123 H HN 0.013 7.750 8.280 -0.905 0.000 0.479 124 H N 1.760 120.716 119.070 -0.189 0.000 2.389 124 H HA -0.162 4.342 4.556 -0.087 0.000 0.299 124 H C -0.434 174.956 175.328 0.104 0.000 1.081 124 H CA 1.606 57.619 56.048 -0.057 0.000 1.345 124 H CB 0.490 30.272 29.762 0.033 0.000 1.393 124 H HN 0.362 8.676 8.280 0.056 0.000 0.520 125 H N 0.000 119.172 119.070 0.170 0.000 2.539 125 H HA 0.000 4.638 4.556 0.136 0.000 0.296 125 H CA 0.000 56.122 56.048 0.123 0.000 1.023 125 H CB 0.000 29.810 29.762 0.079 0.000 1.292 125 H HN 0.000 8.154 8.280 -0.210 0.000 0.496