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 1blj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSVAPVETLE VEKWFFRTIS RKDAERQLLA PMNKAGSFLI RESESNKGAF DATA SEQUENCE SLSVKDITTQ GEVVKHYKIR SLDNGGYYIS PRITFPTLQA LVQHYSKKGD DATA SEQUENCE GLCQKLTLPC VNLA 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.541 116.242 115.700 0.002 0.000 2.585 2 S HA 0.153 4.625 4.470 0.002 0.000 0.273 2 S C -0.201 174.400 174.600 0.002 0.000 1.339 2 S CA -0.156 58.045 58.200 0.002 0.000 1.028 2 S CB 1.050 64.251 63.200 0.002 0.000 0.906 2 S HN -0.159 8.152 8.310 0.002 0.000 0.528 3 V N 3.973 123.889 119.914 0.002 0.000 2.461 3 V HA -0.029 4.092 4.120 0.002 0.000 0.275 3 V C -0.189 175.906 176.094 0.002 0.000 1.047 3 V CA 0.211 62.513 62.300 0.002 0.000 0.955 3 V CB 0.652 32.476 31.823 0.002 0.000 0.988 3 V HN 0.167 8.358 8.190 0.002 0.000 0.471 4 A N 9.025 131.846 122.820 0.002 0.000 2.327 4 A HA 0.424 4.745 4.320 0.002 0.000 0.283 4 A C -2.119 175.466 177.584 0.002 0.000 1.127 4 A CA -2.264 49.774 52.037 0.003 0.000 0.810 4 A CB 0.510 19.512 19.000 0.003 0.000 1.066 4 A HN 0.260 8.586 8.150 0.003 -0.174 0.492 5 P HA 0.015 4.436 4.420 0.002 0.000 0.275 5 P C -0.992 176.310 177.300 0.002 0.000 1.276 5 P CA 0.001 63.103 63.100 0.002 0.000 0.782 5 P CB -0.330 31.371 31.700 0.002 0.000 0.851 6 V N 2.612 122.528 119.914 0.003 0.000 3.699 6 V HA -0.316 3.806 4.120 0.003 0.000 0.464 6 V C -0.772 175.323 176.094 0.002 0.000 0.681 6 V CA 0.262 62.564 62.300 0.003 0.000 1.940 6 V CB -0.940 30.885 31.823 0.003 0.000 2.368 6 V HN 0.196 8.388 8.190 0.003 0.000 0.496 7 E N 5.515 125.716 120.200 0.002 0.000 1.985 7 E HA -0.049 4.302 4.350 0.002 0.000 0.268 7 E C -0.336 176.264 176.600 -0.001 0.000 1.219 7 E CA -0.172 56.229 56.400 0.001 0.000 0.942 7 E CB -1.123 28.578 29.700 0.002 0.000 1.045 7 E HN 0.274 8.635 8.360 0.002 0.000 0.413 8 T N 3.654 118.208 114.554 -0.000 0.000 2.910 8 T HA 0.034 4.379 4.350 -0.007 0.000 0.293 8 T C -0.235 174.464 174.700 -0.002 0.000 1.015 8 T CA 0.122 62.221 62.100 -0.003 0.000 1.094 8 T CB 0.785 69.653 68.868 -0.000 0.000 0.968 8 T HN -0.081 8.159 8.240 0.001 0.000 0.521 9 L N 1.335 122.553 121.223 -0.008 0.000 2.519 9 L HA 0.344 4.689 4.340 0.008 0.000 0.194 9 L C 0.838 177.713 176.870 0.008 0.000 1.072 9 L CA 1.184 56.024 54.840 0.001 0.000 0.845 9 L CB -0.302 41.757 42.059 -0.001 0.000 1.138 9 L HN 0.146 8.364 8.230 -0.019 0.000 0.487 10 E N -2.491 117.694 120.200 -0.025 0.000 3.423 10 E HA 0.042 4.394 4.350 0.002 0.000 0.222 10 E C -0.351 176.201 176.600 -0.080 0.000 1.236 10 E CA -0.000 56.374 56.400 -0.042 0.000 1.137 10 E CB 1.197 30.871 29.700 -0.043 0.000 3.049 10 E HN -0.655 7.675 8.360 -0.049 0.000 0.608 11 V N -3.290 116.510 119.914 -0.190 0.000 2.956 11 V HA -0.372 3.668 4.120 -0.132 0.000 0.165 11 V C -2.187 173.903 176.094 -0.006 0.000 0.450 11 V CA 1.686 63.929 62.300 -0.095 0.000 1.165 11 V CB -1.070 30.751 31.823 -0.004 0.000 1.346 11 V HN -0.203 7.778 8.190 -0.348 0.000 1.106 12 E N 0.470 120.658 120.200 -0.019 0.000 2.224 12 E HA 0.180 4.682 4.350 0.254 0.000 0.265 12 E C 0.014 176.632 176.600 0.031 0.000 0.878 12 E CA -1.195 55.265 56.400 0.100 0.000 0.759 12 E CB 1.672 31.419 29.700 0.078 0.000 1.164 12 E HN -0.451 7.769 8.360 -0.101 0.080 0.414 13 K N 2.155 122.515 120.400 -0.066 0.000 9.641 13 K HA -0.424 3.063 4.320 -1.388 0.000 0.509 13 K C 0.702 177.195 176.600 -0.180 0.000 0.371 13 K CA 3.439 59.444 56.287 -0.470 0.000 1.955 13 K CB -2.007 30.358 32.500 -0.225 0.000 0.718 13 K HN 0.860 9.243 8.250 0.223 0.000 1.078 14 W N -2.010 119.264 121.300 -0.043 0.000 2.355 14 W HA -0.233 4.595 4.660 0.036 -0.146 0.309 14 W C -0.919 175.705 176.519 0.175 0.000 1.206 14 W CA 1.243 58.614 57.345 0.044 0.000 1.284 14 W CB 0.403 29.869 29.460 0.009 0.000 1.145 14 W HN -0.174 8.079 8.180 0.199 0.047 0.502 15 F N 0.079 119.813 119.950 -0.361 0.000 2.334 15 F HA 0.052 4.476 4.527 -0.171 0.000 0.365 15 F C -2.269 173.587 175.800 0.094 0.000 1.124 15 F CA -0.864 56.866 58.000 -0.449 0.000 1.166 15 F CB -0.893 37.368 39.000 -1.231 0.000 1.355 15 F HN -0.679 7.371 8.300 -0.418 0.000 0.532 16 F N 6.021 125.802 119.950 -0.281 0.000 2.631 16 F HA 0.159 4.537 4.527 -0.249 0.000 0.350 16 F C -0.868 174.796 175.800 -0.226 0.000 1.080 16 F CA -2.000 55.875 58.000 -0.209 0.000 1.026 16 F CB 3.852 42.836 39.000 -0.026 0.000 1.347 16 F HN -0.639 7.773 8.300 0.186 0.000 0.501 17 R N -2.520 117.906 120.500 -0.123 0.000 2.981 17 R HA 0.187 4.496 4.340 -0.051 0.000 0.228 17 R C -0.129 176.144 176.300 -0.046 0.000 1.421 17 R CA -1.522 54.508 56.100 -0.115 0.000 1.073 17 R CB 2.165 32.341 30.300 -0.206 0.000 1.568 17 R HN -0.041 8.045 8.270 -0.307 0.000 0.514 18 T N 2.307 116.805 114.554 -0.092 0.000 4.282 18 T HA -0.219 4.181 4.350 -0.044 -0.077 0.231 18 T C -0.024 174.646 174.700 -0.050 0.000 1.004 18 T CA 1.037 63.094 62.100 -0.071 0.000 1.146 18 T CB -1.651 67.158 68.868 -0.099 0.000 1.285 18 T HN 0.279 8.440 8.240 -0.131 0.000 0.971 19 I N 5.248 125.814 120.570 -0.007 0.000 2.886 19 I HA 0.021 4.175 4.170 -0.026 0.000 0.299 19 I C -0.606 175.523 176.117 0.019 0.000 1.044 19 I CA -0.552 60.754 61.300 0.011 0.000 1.310 19 I CB 2.068 40.124 38.000 0.094 0.000 1.441 19 I HN 0.067 8.225 8.210 0.031 0.070 0.578 20 S N 3.726 119.435 115.700 0.015 0.000 2.584 20 S HA -0.062 4.402 4.470 -0.010 0.000 0.270 20 S C 1.216 175.827 174.600 0.018 0.000 1.346 20 S CA -0.192 58.011 58.200 0.005 0.000 1.018 20 S CB 1.369 64.570 63.200 0.003 0.000 0.899 20 S HN -0.144 8.345 8.310 0.018 -0.168 0.542 21 R N 4.912 125.407 120.500 -0.009 0.000 2.096 21 R HA -0.408 3.924 4.340 -0.013 0.000 0.240 21 R C 1.754 178.071 176.300 0.027 0.000 1.139 21 R CA 4.425 60.514 56.100 -0.019 0.000 0.952 21 R CB -0.074 30.171 30.300 -0.092 0.000 0.854 21 R HN 0.645 8.900 8.270 -0.024 0.000 0.436 22 K N -3.868 116.546 120.400 0.025 0.000 2.439 22 K HA -0.154 4.198 4.320 0.054 0.000 0.197 22 K C 1.822 178.450 176.600 0.046 0.000 1.041 22 K CA 1.661 57.971 56.287 0.039 0.000 0.970 22 K CB -1.372 31.144 32.500 0.028 0.000 0.773 22 K HN -0.544 7.712 8.250 0.009 0.000 0.479 23 D N 0.816 121.247 120.400 0.051 0.000 2.120 23 D HA -0.131 4.541 4.640 0.054 0.000 0.202 23 D C 2.148 178.502 176.300 0.091 0.000 0.972 23 D CA 2.910 56.950 54.000 0.066 0.000 0.837 23 D CB -0.072 40.771 40.800 0.071 0.000 0.989 23 D HN -0.299 7.893 8.370 0.043 0.204 0.469 24 A N 0.030 122.912 122.820 0.104 0.000 1.972 24 A HA -0.266 4.134 4.320 0.135 0.000 0.219 24 A C 1.775 179.397 177.584 0.064 0.000 1.169 24 A CA 2.884 54.987 52.037 0.110 0.000 0.635 24 A CB -0.564 18.512 19.000 0.126 0.000 0.810 24 A HN -0.242 7.964 8.150 0.092 0.000 0.446 25 E N -2.781 117.457 120.200 0.064 0.000 2.158 25 E HA -0.320 4.053 4.350 0.038 0.000 0.191 25 E C 1.958 178.578 176.600 0.033 0.000 0.982 25 E CA 2.576 59.005 56.400 0.049 0.000 0.823 25 E CB -0.619 29.120 29.700 0.065 0.000 0.766 25 E HN -0.514 7.776 8.360 0.071 0.113 0.468 26 R N -1.714 118.810 120.500 0.040 0.000 2.120 26 R HA -0.267 4.089 4.340 0.026 0.000 0.234 26 R C 1.860 178.178 176.300 0.029 0.000 1.123 26 R CA 2.840 58.960 56.100 0.034 0.000 0.975 26 R CB -0.804 29.519 30.300 0.039 0.000 0.866 26 R HN -0.788 7.352 8.270 0.051 0.161 0.446 27 Q N -2.461 117.358 119.800 0.032 0.000 2.245 27 Q HA -0.169 4.185 4.340 0.023 0.000 0.201 27 Q C 1.319 177.323 176.000 0.007 0.000 0.955 27 Q CA 2.202 58.016 55.803 0.018 0.000 0.870 27 Q CB 0.133 28.874 28.738 0.006 0.000 0.945 27 Q HN -0.636 7.634 8.270 0.042 0.025 0.461 28 L N -3.301 117.927 121.223 0.009 0.000 2.168 28 L HA -0.096 4.253 4.340 0.015 0.000 0.203 28 L C 1.495 178.371 176.870 0.010 0.000 1.078 28 L CA 1.624 56.470 54.840 0.011 0.000 0.780 28 L CB 0.177 42.240 42.059 0.008 0.000 0.939 28 L HN -0.859 7.277 8.230 0.014 0.103 0.451 29 L N -4.301 116.926 121.223 0.007 0.000 2.450 29 L HA -0.207 4.265 4.340 -0.000 -0.132 0.224 29 L C 0.366 177.240 176.870 0.007 0.000 1.149 29 L CA 1.138 55.981 54.840 0.004 0.000 0.816 29 L CB 0.009 42.071 42.059 0.004 0.000 0.932 29 L HN -0.587 7.649 8.230 0.009 0.000 0.449 30 A N -1.856 120.970 122.820 0.011 0.000 2.462 30 A HA 0.133 4.460 4.320 0.011 0.000 0.243 30 A C -0.623 176.967 177.584 0.010 0.000 1.076 30 A CA -1.809 50.235 52.037 0.011 0.000 0.773 30 A CB -0.010 18.998 19.000 0.014 0.000 1.010 30 A HN -0.628 7.464 8.150 0.012 0.066 0.493 31 P HA -0.111 4.313 4.420 0.007 0.000 0.242 31 P C -0.232 177.073 177.300 0.009 0.000 1.197 31 P CA 1.465 64.569 63.100 0.008 0.000 0.765 31 P CB 0.141 31.845 31.700 0.006 0.000 0.936 32 M N -2.799 116.807 119.600 0.010 0.000 2.419 32 M HA -0.085 4.401 4.480 0.010 0.000 0.264 32 M C -0.026 176.281 176.300 0.012 0.000 1.082 32 M CA 1.745 57.052 55.300 0.011 0.000 1.119 32 M CB 0.185 32.792 32.600 0.012 0.000 1.398 32 M HN -0.062 8.155 8.290 0.011 0.079 0.453 33 N N -3.633 115.075 118.700 0.014 0.000 3.201 33 N HA 0.071 4.821 4.740 0.016 0.000 0.344 33 N C -2.188 173.333 175.510 0.019 0.000 1.465 33 N CA -0.507 52.554 53.050 0.018 0.000 0.731 33 N CB 2.597 41.098 38.487 0.023 0.000 1.677 33 N HN -0.609 7.742 8.380 0.013 0.037 0.631 34 K N -4.178 116.239 120.400 0.028 0.000 2.660 34 K HA 0.221 4.556 4.320 0.025 0.000 0.285 34 K C -0.874 175.756 176.600 0.050 0.000 0.997 34 K CA -0.934 55.370 56.287 0.029 0.000 0.861 34 K CB 1.533 34.044 32.500 0.018 0.000 1.469 34 K HN -0.282 7.989 8.250 0.036 0.000 0.395 35 A N 1.483 124.333 122.820 0.050 0.000 2.494 35 A HA -0.295 4.220 4.320 0.089 -0.141 0.291 35 A C 0.445 178.094 177.584 0.109 0.000 0.951 35 A CA 1.814 53.897 52.037 0.077 0.000 1.099 35 A CB -1.395 17.633 19.000 0.046 0.000 0.783 35 A HN 0.537 8.706 8.150 0.033 0.000 0.433 36 G N 2.384 111.322 108.800 0.230 0.000 2.545 36 G HA2 -0.163 4.047 3.960 0.345 0.000 0.195 36 G HA3 -0.163 3.927 3.960 0.052 -0.099 0.195 36 G C -0.107 174.925 174.900 0.220 0.000 1.009 36 G CA -0.242 44.980 45.100 0.202 0.000 0.703 36 G HN 0.069 8.540 8.290 0.302 0.000 0.479 37 S N 4.943 120.774 115.700 0.219 0.000 2.516 37 S HA 0.112 4.687 4.470 0.121 -0.033 0.282 37 S C -1.278 173.567 174.600 0.409 0.000 1.286 37 S CA 0.819 59.136 58.200 0.195 0.000 1.066 37 S CB 0.230 63.490 63.200 0.101 0.000 0.884 37 S HN -0.173 8.169 8.310 0.147 0.056 0.491 38 F N 0.482 120.435 119.950 0.005 0.000 2.664 38 F HA 0.671 5.359 4.527 0.038 -0.138 0.329 38 F C -0.302 175.508 175.800 0.018 0.000 1.090 38 F CA -2.497 55.521 58.000 0.030 0.000 0.978 38 F CB 4.630 43.655 39.000 0.040 0.000 1.378 38 F HN -0.193 8.279 8.300 0.288 0.000 0.495 39 L N -0.463 120.895 121.223 0.225 0.000 2.438 39 L HA 0.629 5.218 4.340 0.029 -0.232 0.270 39 L C -1.814 175.218 176.870 0.270 0.000 0.972 39 L CA -0.400 54.523 54.840 0.139 0.000 0.831 39 L CB 4.341 46.447 42.059 0.079 0.000 1.273 39 L HN 0.101 8.453 8.230 0.205 0.000 0.405 40 I N 5.595 126.381 120.570 0.360 0.000 2.555 40 I HA 0.447 5.029 4.170 0.365 -0.193 0.275 40 I C -2.060 174.333 176.117 0.461 0.000 1.082 40 I CA -2.395 59.155 61.300 0.417 0.000 1.167 40 I CB 1.871 40.168 38.000 0.496 0.000 1.312 40 I HN 0.206 8.632 8.210 0.359 0.000 0.493 41 R N 6.508 127.225 120.500 0.361 0.000 2.582 41 R HA 0.127 4.694 4.340 0.277 -0.060 0.271 41 R C -1.366 175.061 176.300 0.213 0.000 1.078 41 R CA -1.503 54.760 56.100 0.271 0.000 1.127 41 R CB 1.097 31.499 30.300 0.169 0.000 1.038 41 R HN -0.398 8.049 8.270 0.294 0.000 0.500 42 E N 0.459 120.606 120.200 -0.087 0.000 2.318 42 E HA -0.038 3.718 4.350 -0.990 0.000 0.265 42 E C -0.683 175.742 176.600 -0.292 0.000 1.069 42 E CA -1.368 54.680 56.400 -0.586 0.000 0.893 42 E CB 1.287 30.483 29.700 -0.841 0.000 1.076 42 E HN 0.071 8.350 8.360 -0.052 0.050 0.414 43 S N 0.709 116.230 115.700 -0.298 0.000 2.474 43 S HA 0.048 4.454 4.470 -0.107 0.000 0.276 43 S C 1.098 175.608 174.600 -0.152 0.000 1.227 43 S CA -0.837 57.274 58.200 -0.149 0.000 1.050 43 S CB 1.028 64.174 63.200 -0.090 0.000 0.939 43 S HN -0.186 7.871 8.310 -0.420 0.000 0.490 44 E N 8.230 128.365 120.200 -0.109 0.000 2.516 44 E HA -0.059 4.220 4.350 -0.118 0.000 0.199 44 E C -0.159 176.398 176.600 -0.072 0.000 1.069 44 E CA 1.341 57.684 56.400 -0.095 0.000 0.876 44 E CB -1.130 28.525 29.700 -0.076 0.000 0.843 44 E HN 0.680 8.986 8.360 -0.091 0.000 0.530 45 S N -2.015 113.647 115.700 -0.065 0.000 2.754 45 S HA 0.086 4.532 4.470 -0.039 0.000 0.247 45 S C -0.368 174.207 174.600 -0.041 0.000 1.031 45 S CA -1.287 56.886 58.200 -0.044 0.000 1.014 45 S CB 0.144 63.324 63.200 -0.034 0.000 0.918 45 S HN -0.549 7.645 8.310 -0.071 0.074 0.519 46 N N 2.023 120.685 118.700 -0.063 0.000 2.508 46 N HA -0.144 4.575 4.740 -0.035 0.000 0.264 46 N C 0.355 175.852 175.510 -0.023 0.000 1.216 46 N CA 0.703 53.721 53.050 -0.054 0.000 0.943 46 N CB 0.663 39.081 38.487 -0.115 0.000 1.113 46 N HN -0.533 7.638 8.380 -0.089 0.156 0.447 47 K N 1.776 122.177 120.400 0.000 0.000 3.101 47 K HA 0.054 4.382 4.320 0.013 0.000 0.229 47 K C 0.201 176.823 176.600 0.036 0.000 1.232 47 K CA -1.644 54.653 56.287 0.016 0.000 1.210 47 K CB -2.113 30.397 32.500 0.016 0.000 1.284 47 K HN -0.112 8.140 8.250 0.004 0.000 0.448 48 G N -1.401 107.430 108.800 0.052 0.000 2.141 48 G HA2 -0.433 3.679 3.960 0.141 0.000 0.242 48 G HA3 -0.433 3.600 3.960 0.122 0.000 0.242 48 G C -1.519 173.534 174.900 0.255 0.000 0.982 48 G CA 0.358 45.538 45.100 0.133 0.000 0.662 48 G HN -0.067 8.369 8.290 0.021 -0.134 0.527 49 A N -2.038 120.864 122.820 0.135 0.000 2.304 49 A HA 0.020 4.581 4.320 0.402 0.000 0.271 49 A C -1.336 176.287 177.584 0.065 0.000 1.091 49 A CA -0.450 51.714 52.037 0.213 0.000 0.812 49 A CB 1.576 20.628 19.000 0.087 0.000 1.056 49 A HN -0.640 7.666 8.150 0.035 -0.135 0.489 50 F N -1.561 118.533 119.950 0.241 0.000 2.782 50 F HA 0.312 4.987 4.527 0.153 -0.056 0.366 50 F C -0.719 175.167 175.800 0.142 0.000 1.171 50 F CA -0.691 57.423 58.000 0.190 0.000 1.064 50 F CB 4.866 43.996 39.000 0.217 0.000 1.449 50 F HN 0.313 8.915 8.300 0.502 0.000 0.520 51 S N -3.479 112.429 115.700 0.348 0.000 2.656 51 S HA 0.507 5.242 4.470 0.229 -0.127 0.273 51 S C -2.150 172.620 174.600 0.282 0.000 1.168 51 S CA -0.852 57.491 58.200 0.238 0.000 0.817 51 S CB 3.265 66.539 63.200 0.123 0.000 1.146 51 S HN 0.482 9.085 8.310 0.489 0.000 0.475 52 L N 0.818 122.199 121.223 0.264 0.000 2.565 52 L HA 0.676 5.399 4.340 0.246 -0.235 0.261 52 L C -2.127 174.874 176.870 0.218 0.000 0.932 52 L CA -0.297 54.703 54.840 0.267 0.000 0.878 52 L CB 4.549 46.794 42.059 0.309 0.000 1.333 52 L HN -0.161 8.213 8.230 0.241 0.000 0.409 53 S N 5.743 121.493 115.700 0.083 0.000 2.472 53 S HA 0.650 5.429 4.470 0.043 -0.284 0.303 53 S C -1.317 173.129 174.600 -0.257 0.000 1.099 53 S CA -2.204 55.996 58.200 0.000 0.000 1.077 53 S CB 1.683 64.920 63.200 0.062 0.000 1.031 53 S HN 0.512 8.881 8.310 0.098 0.000 0.487 54 V N 2.309 122.054 119.914 -0.283 0.000 2.888 54 V HA 0.210 4.207 4.120 -0.452 -0.149 0.309 54 V C -1.046 174.958 176.094 -0.150 0.000 1.114 54 V CA -1.728 60.313 62.300 -0.430 0.000 0.940 54 V CB 4.311 35.703 31.823 -0.718 0.000 1.021 54 V HN -0.275 7.905 8.190 -0.165 -0.088 0.426 55 K N 3.961 124.332 120.400 -0.048 0.000 2.171 55 K HA -0.024 4.272 4.320 -0.040 0.000 0.274 55 K C -1.226 175.364 176.600 -0.016 0.000 1.110 55 K CA -1.601 54.674 56.287 -0.020 0.000 0.952 55 K CB -0.479 32.032 32.500 0.018 0.000 1.309 55 K HN 0.049 8.309 8.250 0.017 0.000 0.414 56 D N 5.951 126.325 120.400 -0.044 0.000 2.338 56 D HA 0.030 4.663 4.640 -0.012 0.000 0.255 56 D C -1.214 175.070 176.300 -0.026 0.000 1.237 56 D CA -0.736 53.244 54.000 -0.033 0.000 0.883 56 D CB 0.990 41.757 40.800 -0.056 0.000 1.087 56 D HN 0.365 8.512 8.370 -0.073 0.180 0.485 57 I N 6.099 126.663 120.570 -0.011 0.000 2.318 57 I HA 0.102 4.264 4.170 -0.013 0.000 0.285 57 I C -0.604 175.506 176.117 -0.010 0.000 1.127 57 I CA -1.320 59.974 61.300 -0.009 0.000 1.243 57 I CB -0.617 37.383 38.000 -0.001 0.000 1.498 57 I HN 0.032 8.240 8.210 -0.003 0.000 0.535 58 T N 5.279 119.822 114.554 -0.017 0.000 2.881 58 T HA 0.217 4.558 4.350 -0.014 0.000 0.278 58 T C 0.450 175.141 174.700 -0.015 0.000 0.982 58 T CA -1.389 60.701 62.100 -0.018 0.000 0.989 58 T CB 1.842 70.695 68.868 -0.026 0.000 1.058 58 T HN -0.379 7.795 8.240 -0.022 0.053 0.529 59 T N 2.248 116.794 114.554 -0.013 0.000 3.113 59 T HA -0.045 4.299 4.350 -0.010 0.000 0.263 59 T C 0.617 175.309 174.700 -0.013 0.000 1.143 59 T CA 1.562 63.655 62.100 -0.011 0.000 1.090 59 T CB -0.066 68.796 68.868 -0.009 0.000 0.922 59 T HN 0.179 8.411 8.240 -0.013 0.000 0.521 60 Q N 0.571 120.361 119.800 -0.017 0.000 2.062 60 Q HA -0.012 4.319 4.340 -0.015 0.000 0.196 60 Q C -0.234 175.756 176.000 -0.017 0.000 0.967 60 Q CA 0.721 56.514 55.803 -0.018 0.000 0.832 60 Q CB 0.850 29.574 28.738 -0.023 0.000 0.899 60 Q HN -0.569 7.624 8.270 -0.019 0.066 0.442 61 G N -2.617 106.171 108.800 -0.019 0.000 2.145 61 G HA2 -0.191 3.761 3.960 -0.014 0.000 0.174 61 G HA3 -0.191 3.760 3.960 -0.016 0.000 0.174 61 G C -1.406 173.481 174.900 -0.021 0.000 1.726 61 G CA -0.483 44.607 45.100 -0.017 0.000 1.080 61 G HN -0.837 7.440 8.290 -0.022 0.000 0.606 62 E N 4.504 124.692 120.200 -0.019 0.000 0.773 62 E HA -0.469 4.015 4.350 -0.021 -0.146 0.322 62 E C -0.924 175.658 176.600 -0.030 0.000 0.646 62 E CA 1.402 57.790 56.400 -0.020 0.000 1.177 62 E CB -0.535 29.158 29.700 -0.012 0.000 0.624 62 E HN 0.247 8.598 8.360 -0.016 0.000 0.334 63 V N 0.588 120.475 119.914 -0.046 0.000 2.815 63 V HA 0.476 4.561 4.120 -0.058 0.000 0.314 63 V C -1.285 174.755 176.094 -0.090 0.000 1.064 63 V CA -2.243 60.016 62.300 -0.069 0.000 0.952 63 V CB 2.218 33.989 31.823 -0.087 0.000 1.020 63 V HN 0.526 8.688 8.190 -0.046 0.000 0.439 64 V N 2.718 122.563 119.914 -0.116 0.000 4.308 64 V HA 0.244 4.400 4.120 -0.095 -0.093 0.265 64 V C -0.071 175.883 176.094 -0.234 0.000 0.981 64 V CA -0.412 61.808 62.300 -0.133 0.000 0.740 64 V CB 1.128 32.900 31.823 -0.084 0.000 1.144 64 V HN 0.286 8.409 8.190 -0.112 0.000 0.363 65 K N -4.486 115.734 120.400 -0.302 0.000 2.548 65 K HA 0.268 4.260 4.320 -0.545 0.000 0.282 65 K C -2.331 174.003 176.600 -0.443 0.000 1.006 65 K CA -1.476 54.548 56.287 -0.437 0.000 0.892 65 K CB 3.783 36.130 32.500 -0.255 0.000 1.499 65 K HN -0.046 8.085 8.250 -0.199 0.000 0.433 66 H N -0.425 118.317 119.070 -0.546 0.000 2.856 66 H HA 0.863 5.457 4.556 -0.223 -0.172 0.355 66 H C -0.468 174.427 175.328 -0.722 0.000 1.079 66 H CA -1.118 54.679 56.048 -0.417 0.000 1.240 66 H CB 2.327 31.947 29.762 -0.237 0.000 1.701 66 H HN 0.327 8.143 8.280 -0.773 0.000 0.527 67 Y N 2.433 122.797 120.300 0.106 0.000 2.581 67 Y HA 0.216 4.812 4.550 0.077 0.000 0.345 67 Y C -1.617 174.332 175.900 0.082 0.000 1.036 67 Y CA -1.747 56.402 58.100 0.080 0.000 1.042 67 Y CB 3.751 42.255 38.460 0.074 0.000 1.289 67 Y HN 0.076 8.451 8.280 0.158 0.000 0.471 68 K N 2.201 122.733 120.400 0.221 0.000 2.473 68 K HA 0.240 4.635 4.320 0.125 0.000 0.246 68 K C -1.547 175.100 176.600 0.078 0.000 1.011 68 K CA -1.127 55.234 56.287 0.123 0.000 0.984 68 K CB -0.425 32.114 32.500 0.065 0.000 1.250 68 K HN 0.336 8.735 8.250 0.250 0.000 0.454 69 I N 1.502 122.158 120.570 0.142 0.000 2.301 69 I HA 0.551 4.992 4.170 0.057 -0.236 0.292 69 I C -0.935 175.281 176.117 0.165 0.000 1.046 69 I CA -1.413 59.987 61.300 0.168 0.000 1.282 69 I CB -0.456 37.723 38.000 0.298 0.000 1.409 69 I HN -0.234 8.089 8.210 0.188 0.000 0.484 70 R N 7.817 128.272 120.500 -0.075 0.000 2.346 70 R HA 0.342 4.709 4.340 0.045 0.000 0.311 70 R C -0.914 175.394 176.300 0.013 0.000 0.983 70 R CA -1.787 54.275 56.100 -0.064 0.000 0.880 70 R CB 1.940 32.095 30.300 -0.243 0.000 1.100 70 R HN 0.253 8.318 8.270 -0.342 0.000 0.453 71 S N 4.841 120.531 115.700 -0.017 0.000 2.430 71 S HA 0.389 4.630 4.470 -0.730 -0.208 0.289 71 S C -1.031 173.483 174.600 -0.144 0.000 1.143 71 S CA -1.612 56.393 58.200 -0.324 0.000 1.067 71 S CB 0.362 63.399 63.200 -0.272 0.000 0.964 71 S HN 0.369 8.709 8.310 0.050 0.000 0.485 72 L N 5.535 126.682 121.223 -0.126 0.000 2.322 72 L HA 0.312 4.663 4.340 0.018 0.000 0.279 72 L C 1.144 177.983 176.870 -0.052 0.000 1.036 72 L CA -2.130 52.702 54.840 -0.013 0.000 0.807 72 L CB 1.377 43.482 42.059 0.076 0.000 1.226 72 L HN -0.121 7.869 8.230 -0.191 0.125 0.433 73 D N 2.264 122.654 120.400 -0.018 0.000 2.183 73 D HA -0.240 4.385 4.640 -0.026 0.000 0.203 73 D C -0.029 176.266 176.300 -0.009 0.000 0.969 73 D CA 2.530 56.521 54.000 -0.015 0.000 0.842 73 D CB 0.037 40.836 40.800 -0.002 0.000 0.957 73 D HN 0.636 9.008 8.370 0.002 0.000 0.484 74 N N -3.415 115.283 118.700 -0.003 0.000 2.203 74 N HA 0.071 4.807 4.740 -0.006 0.000 0.207 74 N C -0.190 175.318 175.510 -0.004 0.000 1.130 74 N CA 0.254 53.301 53.050 -0.004 0.000 0.861 74 N CB 1.296 39.780 38.487 -0.005 0.000 1.005 74 N HN -0.157 8.203 8.380 0.003 0.022 0.507 75 G N -4.615 104.188 108.800 0.004 0.000 4.541 75 G HA2 0.127 4.089 3.960 0.004 0.000 0.246 75 G HA3 0.127 4.103 3.960 0.027 0.000 0.246 75 G C -0.513 174.415 174.900 0.048 0.000 1.034 75 G CA -0.792 44.320 45.100 0.019 0.000 0.818 75 G HN -0.305 7.791 8.290 -0.002 0.193 0.359 76 G N 1.293 110.089 108.800 -0.007 0.000 4.610 76 G HA2 -0.395 3.489 3.960 -0.127 0.000 0.323 76 G HA3 -0.395 3.805 3.960 0.113 -0.172 0.323 76 G C -1.465 173.263 174.900 -0.287 0.000 1.377 76 G CA 1.003 46.072 45.100 -0.050 0.000 1.023 76 G HN -0.284 7.990 8.290 -0.027 0.000 0.755 77 Y N 0.320 120.729 120.300 0.181 0.000 2.552 77 Y HA 0.749 5.658 4.550 0.179 -0.251 0.337 77 Y C -1.878 174.197 175.900 0.291 0.000 1.094 77 Y CA -1.085 57.133 58.100 0.197 0.000 1.028 77 Y CB 4.571 43.122 38.460 0.151 0.000 1.321 77 Y HN 0.012 8.448 8.280 0.309 0.030 0.456 78 Y N -2.870 117.628 120.300 0.330 0.000 2.513 78 Y HA 0.584 5.428 4.550 0.314 -0.105 0.340 78 Y C -2.195 173.866 175.900 0.268 0.000 1.055 78 Y CA -1.773 56.489 58.100 0.271 0.000 1.020 78 Y CB 3.052 41.617 38.460 0.175 0.000 1.301 78 Y HN 0.503 8.911 8.280 0.213 0.000 0.453 79 I N -2.742 118.038 120.570 0.350 0.000 3.443 79 I HA 0.610 5.033 4.170 0.085 -0.202 0.277 79 I C -0.042 176.295 176.117 0.366 0.000 1.169 79 I CA -0.162 61.290 61.300 0.252 0.000 1.419 79 I CB 1.591 39.741 38.000 0.249 0.000 1.331 79 I HN -0.452 8.055 8.210 0.494 0.000 0.458 80 S N 0.694 116.642 115.700 0.414 0.000 2.437 80 S HA 0.486 5.146 4.470 0.317 0.000 0.305 80 S C -1.436 173.375 174.600 0.351 0.000 1.109 80 S CA -2.844 55.556 58.200 0.333 0.000 1.099 80 S CB 0.695 64.029 63.200 0.224 0.000 1.004 80 S HN -0.520 8.040 8.310 0.417 0.000 0.475 81 P HA -0.072 4.004 4.420 -0.572 0.000 0.225 81 P C 0.547 177.791 177.300 -0.093 0.000 1.148 81 P CA 1.435 64.422 63.100 -0.187 0.000 0.779 81 P CB 0.262 31.804 31.700 -0.263 0.000 0.780 82 R N -3.391 117.121 120.500 0.021 0.000 2.093 82 R HA -0.160 4.165 4.340 -0.026 0.000 0.224 82 R C 0.198 176.515 176.300 0.029 0.000 1.101 82 R CA 1.517 57.627 56.100 0.015 0.000 0.979 82 R CB -0.388 29.935 30.300 0.038 0.000 0.877 82 R HN 0.153 8.417 8.270 0.070 0.048 0.441 83 I N -1.786 118.859 120.570 0.125 0.000 2.355 83 I HA 0.375 4.551 4.170 0.012 0.000 0.288 83 I C -1.850 174.417 176.117 0.250 0.000 0.999 83 I CA -1.230 60.175 61.300 0.175 0.000 1.163 83 I CB 0.520 38.754 38.000 0.390 0.000 1.316 83 I HN -0.562 7.655 8.210 0.174 0.097 0.454 84 T N 6.599 121.151 114.554 -0.003 0.000 2.907 84 T HA 0.818 5.540 4.350 0.324 -0.178 0.292 84 T C -0.966 173.523 174.700 -0.351 0.000 1.043 84 T CA -1.378 60.751 62.100 0.049 0.000 1.003 84 T CB 2.802 71.658 68.868 -0.021 0.000 1.084 84 T HN 0.015 8.120 8.240 -0.226 0.000 0.483 85 F N 0.589 120.589 119.950 0.083 0.000 2.619 85 F HA 0.455 4.975 4.527 -0.011 0.000 0.308 85 F C -2.014 173.831 175.800 0.075 0.000 1.097 85 F CA -2.363 55.654 58.000 0.027 0.000 0.953 85 F CB 3.534 42.507 39.000 -0.045 0.000 1.287 85 F HN 0.193 8.665 8.300 0.286 0.000 0.446 86 P HA -0.074 4.400 4.420 0.090 0.000 0.231 86 P C -1.248 176.166 177.300 0.190 0.000 1.158 86 P CA 1.059 64.238 63.100 0.132 0.000 0.763 86 P CB 0.415 32.162 31.700 0.078 0.000 0.805 87 T N -6.407 108.317 114.554 0.283 0.000 2.733 87 T HA -0.043 4.691 4.350 0.640 0.000 0.312 87 T C -0.691 174.112 174.700 0.172 0.000 1.590 87 T CA -1.875 60.438 62.100 0.356 0.000 1.005 87 T CB 1.800 70.763 68.868 0.158 0.000 1.528 87 T HN -1.153 7.185 8.240 0.290 0.076 0.496 88 L N 1.477 122.584 121.223 -0.195 0.000 2.141 88 L HA -0.280 3.762 4.340 -0.498 0.000 0.209 88 L C 1.142 177.744 176.870 -0.447 0.000 1.094 88 L CA 2.827 57.368 54.840 -0.498 0.000 0.763 88 L CB 0.005 41.726 42.059 -0.563 0.000 0.908 88 L HN 0.377 8.502 8.230 -0.175 0.000 0.437 89 Q N -0.034 119.654 119.800 -0.186 0.000 2.170 89 Q HA -0.238 3.753 4.340 -0.581 0.000 0.203 89 Q C 0.647 176.442 176.000 -0.341 0.000 0.976 89 Q CA 3.003 58.674 55.803 -0.220 0.000 0.858 89 Q CB -0.428 28.392 28.738 0.136 0.000 0.907 89 Q HN -0.476 7.721 8.270 -0.074 0.028 0.433 90 A N -2.889 119.789 122.820 -0.236 0.000 2.066 90 A HA -0.052 4.277 4.320 -0.185 -0.120 0.218 90 A C 1.344 178.501 177.584 -0.711 0.000 1.157 90 A CA 1.734 53.642 52.037 -0.215 0.000 0.670 90 A CB -0.606 18.448 19.000 0.090 0.000 0.804 90 A HN 0.136 8.191 8.150 -0.130 0.016 0.453 91 L N -1.745 118.924 121.223 -0.923 0.000 2.131 91 L HA -0.097 2.689 4.340 -2.590 0.000 0.206 91 L C 1.023 177.013 176.870 -1.467 0.000 1.087 91 L CA 2.679 56.597 54.840 -1.537 0.000 0.767 91 L CB 0.746 42.287 42.059 -0.864 0.000 0.917 91 L HN -0.390 7.311 8.230 -0.595 0.172 0.441 92 V N -1.964 117.308 119.914 -1.070 0.000 3.461 92 V HA -0.305 3.259 4.120 -0.927 0.000 0.267 92 V C 0.870 176.524 176.094 -0.735 0.000 1.186 92 V CA 2.568 64.249 62.300 -1.032 0.000 1.154 92 V CB -1.444 29.377 31.823 -1.670 0.000 0.802 92 V HN 0.324 7.830 8.190 -0.975 0.099 0.474 93 Q N -0.124 119.322 119.800 -0.590 0.000 2.107 93 Q HA -0.222 3.933 4.340 -0.308 0.000 0.195 93 Q C 1.269 177.117 176.000 -0.254 0.000 0.964 93 Q CA 2.844 58.442 55.803 -0.342 0.000 0.833 93 Q CB -0.395 28.210 28.738 -0.221 0.000 0.910 93 Q HN -0.108 7.548 8.270 -0.698 0.196 0.465 94 H N 1.823 120.637 119.070 -0.427 0.000 2.326 94 H HA -0.280 4.203 4.556 -0.122 0.000 0.301 94 H C 2.302 177.565 175.328 -0.109 0.000 1.081 94 H CA 3.422 59.321 56.048 -0.249 0.000 1.334 94 H CB 0.905 30.481 29.762 -0.310 0.000 1.385 94 H HN -0.775 7.245 8.280 -0.434 0.000 0.504 95 Y N -2.277 117.746 120.300 -0.461 0.000 2.352 95 Y HA 0.015 4.405 4.550 -0.489 -0.133 0.292 95 Y C 2.954 178.586 175.900 -0.447 0.000 1.136 95 Y CA 0.332 58.143 58.100 -0.481 0.000 1.227 95 Y CB -1.464 36.706 38.460 -0.483 0.000 0.991 95 Y HN -0.254 7.670 8.280 -0.593 0.000 0.545 96 S N -1.661 113.870 115.700 -0.281 0.000 2.370 96 S HA -0.319 3.970 4.470 -0.301 0.000 0.226 96 S C 0.903 175.387 174.600 -0.192 0.000 1.033 96 S CA 3.562 61.604 58.200 -0.262 0.000 1.011 96 S CB -0.628 62.431 63.200 -0.236 0.000 0.852 96 S HN -0.198 7.804 8.310 -0.327 0.112 0.457 97 K N -4.761 115.531 120.400 -0.180 0.000 2.354 97 K HA 0.083 4.333 4.320 -0.118 0.000 0.194 97 K C -0.800 175.706 176.600 -0.158 0.000 1.038 97 K CA -1.149 55.055 56.287 -0.138 0.000 1.052 97 K CB 1.002 33.446 32.500 -0.093 0.000 0.861 97 K HN -0.723 7.410 8.250 -0.195 0.000 0.535 98 K N -0.521 119.731 120.400 -0.247 0.000 2.739 98 K HA 0.098 4.310 4.320 -0.179 0.000 0.288 98 K C 1.065 177.463 176.600 -0.337 0.000 1.142 98 K CA -0.261 55.863 56.287 -0.271 0.000 1.060 98 K CB 1.190 33.519 32.500 -0.284 0.000 1.338 98 K HN -0.234 7.757 8.250 -0.289 0.086 0.514 99 G N 3.681 112.331 108.800 -0.251 0.000 2.475 99 G HA2 -0.345 3.463 3.960 -0.388 0.000 0.220 99 G HA3 -0.345 3.454 3.960 -0.268 0.000 0.220 99 G C -0.696 173.914 174.900 -0.483 0.000 1.125 99 G CA 1.529 46.418 45.100 -0.352 0.000 0.755 99 G HN 0.486 8.660 8.290 -0.193 0.000 0.565 100 D N -2.763 117.495 120.400 -0.236 0.000 2.927 100 D HA -0.288 4.331 4.640 -0.035 0.000 0.236 100 D C -0.075 176.162 176.300 -0.105 0.000 1.163 100 D CA 0.327 54.276 54.000 -0.084 0.000 0.801 100 D CB -0.894 39.997 40.800 0.153 0.000 0.975 100 D HN -0.330 7.883 8.370 -0.197 0.039 0.413 101 G N -2.362 106.380 108.800 -0.098 0.000 2.217 101 G HA2 -0.296 3.648 3.960 -0.027 0.000 0.246 101 G HA3 -0.296 3.649 3.960 -0.025 0.000 0.246 101 G C 0.198 175.045 174.900 -0.089 0.000 0.990 101 G CA 0.005 45.069 45.100 -0.059 0.000 0.627 101 G HN -0.207 8.024 8.290 -0.099 0.000 0.522 102 L N -0.242 120.845 121.223 -0.226 0.000 2.465 102 L HA -0.069 4.144 4.340 -0.212 0.000 0.224 102 L C 0.225 177.067 176.870 -0.047 0.000 1.145 102 L CA 0.483 55.175 54.840 -0.247 0.000 0.834 102 L CB -0.292 41.485 42.059 -0.469 0.000 0.944 102 L HN -0.468 7.373 8.230 -0.324 0.194 0.451 103 C N -8.341 110.934 119.300 -0.041 0.000 4.663 103 C HA -0.403 4.046 4.460 -0.017 0.000 0.272 103 C C -1.140 173.856 174.990 0.010 0.000 1.566 103 C CA 0.873 59.890 59.018 -0.002 0.000 1.735 103 C CB -1.710 26.045 27.740 0.025 0.000 1.857 103 C HN -0.101 8.009 8.230 -0.077 0.074 0.674 104 Q N -1.275 118.534 119.800 0.015 0.000 2.487 104 Q HA 0.024 4.387 4.340 0.038 0.000 0.234 104 Q C -1.342 174.711 176.000 0.087 0.000 0.828 104 Q CA -0.322 55.525 55.803 0.074 0.000 0.907 104 Q CB 2.033 30.857 28.738 0.142 0.000 1.462 104 Q HN -0.482 7.680 8.270 -0.026 0.093 0.442 105 K N 1.155 121.543 120.400 -0.021 0.000 2.218 105 K HA -0.001 4.254 4.320 -0.181 -0.043 0.276 105 K C -0.335 176.174 176.600 -0.152 0.000 1.022 105 K CA -0.852 55.362 56.287 -0.123 0.000 0.946 105 K CB 0.755 33.179 32.500 -0.127 0.000 1.000 105 K HN -0.169 8.069 8.250 -0.021 0.000 0.468 106 L N 1.557 122.569 121.223 -0.352 0.000 2.476 106 L HA -0.145 3.990 4.340 -0.443 -0.060 0.264 106 L C 0.329 177.069 176.870 -0.217 0.000 1.224 106 L CA 0.556 55.132 54.840 -0.440 0.000 0.821 106 L CB -0.175 41.483 42.059 -0.668 0.000 1.101 106 L HN 0.192 8.090 8.230 -0.371 0.110 0.488 107 T N -2.522 111.938 114.554 -0.155 0.000 3.469 107 T HA 0.156 4.450 4.350 -0.094 0.000 0.242 107 T C -0.702 173.959 174.700 -0.064 0.000 0.994 107 T CA -0.363 61.686 62.100 -0.085 0.000 1.152 107 T CB 2.305 71.151 68.868 -0.037 0.000 1.205 107 T HN -0.166 7.874 8.240 -0.167 0.100 0.372 108 L N 1.226 122.430 121.223 -0.032 0.000 2.491 108 L HA 0.515 4.847 4.340 -0.013 0.000 0.267 108 L C -2.729 174.152 176.870 0.018 0.000 0.971 108 L CA -2.299 52.536 54.840 -0.007 0.000 0.857 108 L CB 2.376 44.436 42.059 0.003 0.000 1.226 108 L HN 0.025 8.245 8.230 -0.016 0.000 0.408 109 P HA -0.028 4.448 4.420 0.093 0.000 0.257 109 P C -0.542 176.772 177.300 0.024 0.000 1.269 109 P CA 0.098 63.240 63.100 0.071 0.000 1.122 109 P CB -1.786 30.004 31.700 0.151 0.000 1.285 110 C N -0.929 118.382 119.300 0.018 0.000 0.168 110 C HA -0.463 4.091 4.460 0.015 -0.085 0.017 110 C C -1.055 173.935 174.990 0.000 0.000 0.171 110 C CA 1.440 60.454 59.018 -0.005 0.000 0.499 110 C CB -0.536 27.167 27.740 -0.062 0.000 3.212 110 C HN -0.073 8.188 8.230 0.053 0.000 1.118 111 V N 4.457 124.368 119.914 -0.005 0.000 2.376 111 V HA 0.185 4.312 4.120 0.012 0.000 0.287 111 V C -2.138 173.965 176.094 0.015 0.000 1.015 111 V CA -2.162 60.144 62.300 0.009 0.000 0.834 111 V CB 1.589 33.420 31.823 0.013 0.000 1.001 111 V HN 0.146 8.326 8.190 -0.016 0.000 0.428 112 N N 8.589 127.302 118.700 0.022 0.000 2.440 112 N HA -0.133 4.635 4.740 0.048 0.000 0.265 112 N C -1.001 174.535 175.510 0.043 0.000 1.239 112 N CA 0.706 53.779 53.050 0.039 0.000 0.909 112 N CB -0.014 38.496 38.487 0.039 0.000 1.066 112 N HN 0.181 8.573 8.380 0.020 0.000 0.474 113 L N 4.298 125.558 121.223 0.061 0.000 2.454 113 L HA 0.157 4.522 4.340 0.042 0.000 0.258 113 L C -1.428 175.479 176.870 0.061 0.000 1.025 113 L CA -0.310 54.563 54.840 0.055 0.000 0.901 113 L CB -0.403 41.689 42.059 0.055 0.000 1.210 113 L HN 0.086 8.367 8.230 0.084 0.000 0.457 114 A N 0.000 122.847 122.820 0.045 0.000 2.254 114 A HA 0.000 4.340 4.320 0.034 0.000 0.244 114 A CA 0.000 52.059 52.037 0.037 0.000 0.836 114 A CB 0.000 19.026 19.000 0.043 0.000 0.831 114 A HN 0.000 8.173 8.150 0.039 0.000 0.486