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 1ruv_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 4.328 4.320 0.014 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.326 122.538 120.200 0.019 0.000 2.465 2 E HA -0.033 4.331 4.350 0.024 0.000 0.260 2 E C -0.479 176.140 176.600 0.031 0.000 0.980 2 E CA 0.313 56.728 56.400 0.024 0.000 0.927 2 E CB 0.792 30.506 29.700 0.023 0.000 0.934 2 E HN 0.003 8.374 8.360 0.018 0.000 0.459 3 T N 0.627 115.202 114.554 0.035 0.000 2.813 3 T HA 0.063 4.434 4.350 0.037 0.000 0.297 3 T C 1.016 175.750 174.700 0.057 0.000 1.036 3 T CA -1.044 61.080 62.100 0.041 0.000 1.044 3 T CB 1.522 70.412 68.868 0.038 0.000 0.993 3 T HN -0.140 8.120 8.240 0.034 0.000 0.535 4 A N 2.743 125.599 122.820 0.060 0.000 1.902 4 A HA -0.339 4.038 4.320 0.095 0.000 0.217 4 A C 1.698 179.352 177.584 0.116 0.000 1.181 4 A CA 2.929 55.017 52.037 0.085 0.000 0.623 4 A CB -0.529 18.514 19.000 0.070 0.000 0.818 4 A HN 0.610 8.789 8.150 0.049 0.000 0.443 5 A N -1.240 121.629 122.820 0.081 0.000 1.902 5 A HA -0.092 4.443 4.320 0.081 -0.166 0.217 5 A C 2.322 179.993 177.584 0.144 0.000 1.181 5 A CA 2.708 54.798 52.037 0.088 0.000 0.623 5 A CB -0.623 18.396 19.000 0.033 0.000 0.818 5 A HN 0.159 8.337 8.150 0.057 0.006 0.443 6 A N -2.030 120.852 122.820 0.103 0.000 1.930 6 A HA -0.288 4.090 4.320 0.097 0.000 0.217 6 A C 1.778 179.419 177.584 0.095 0.000 1.175 6 A CA 2.975 55.067 52.037 0.092 0.000 0.627 6 A CB -0.778 18.256 19.000 0.057 0.000 0.815 6 A HN -0.234 7.964 8.150 0.080 0.000 0.443 7 K N -0.088 120.371 120.400 0.097 0.000 2.057 7 K HA -0.291 4.175 4.320 0.025 -0.131 0.207 7 K C 1.931 178.580 176.600 0.082 0.000 1.049 7 K CA 2.922 59.250 56.287 0.068 0.000 0.931 7 K CB -0.157 32.388 32.500 0.073 0.000 0.714 7 K HN -0.259 8.051 8.250 0.101 0.000 0.440 8 F N 0.887 120.868 119.950 0.053 0.000 2.095 8 F HA -0.376 4.273 4.527 0.202 0.000 0.298 8 F C 1.623 177.472 175.800 0.082 0.000 1.104 8 F CA 3.810 61.886 58.000 0.126 0.000 1.232 8 F CB 0.091 39.172 39.000 0.135 0.000 0.987 8 F HN -0.338 8.056 8.300 0.325 0.101 0.475 9 E N -1.241 119.088 120.200 0.216 0.000 2.051 9 E HA -0.488 3.937 4.350 0.125 0.000 0.192 9 E C 2.474 179.053 176.600 -0.035 0.000 0.991 9 E CA 3.293 59.754 56.400 0.102 0.000 0.799 9 E CB -0.378 29.406 29.700 0.141 0.000 0.748 9 E HN -0.557 7.988 8.360 0.308 0.000 0.449 10 R N -0.636 119.842 120.500 -0.037 0.000 2.091 10 R HA -0.389 3.936 4.340 -0.025 0.000 0.238 10 R C 2.742 178.955 176.300 -0.145 0.000 1.136 10 R CA 3.489 59.554 56.100 -0.060 0.000 0.959 10 R CB -0.083 30.191 30.300 -0.042 0.000 0.856 10 R HN -0.104 8.166 8.270 0.001 0.000 0.437 11 Q N -4.419 115.174 119.800 -0.345 0.000 2.269 11 Q HA -0.114 3.926 4.340 -0.500 0.000 0.201 11 Q C 1.224 176.609 176.000 -1.026 0.000 0.946 11 Q CA 2.431 57.831 55.803 -0.672 0.000 0.877 11 Q CB 0.881 29.029 28.738 -0.983 0.000 0.963 11 Q HN -0.105 7.976 8.270 -0.315 0.000 0.472 12 H N -6.581 112.142 119.070 -0.579 0.000 3.170 12 H HA 0.405 4.584 4.556 -0.907 -0.167 0.264 12 H C -1.004 174.118 175.328 -0.342 0.000 1.113 12 H CA -0.702 54.908 56.048 -0.731 0.000 1.194 12 H CB 2.519 31.625 29.762 -1.093 0.000 1.553 12 H HN -0.121 7.770 8.280 -0.648 0.000 0.538 13 M N -0.267 119.294 119.600 -0.064 0.000 2.336 13 M HA 0.345 4.842 4.480 0.029 0.000 0.342 13 M C -1.826 174.534 176.300 0.099 0.000 1.128 13 M CA -1.732 53.592 55.300 0.040 0.000 1.016 13 M CB 1.050 33.690 32.600 0.065 0.000 1.665 13 M HN -0.454 7.783 8.290 -0.089 0.000 0.445 14 D N 2.333 122.759 120.400 0.043 0.000 2.621 14 D HA 0.340 5.003 4.640 0.038 0.000 0.274 14 D C -0.420 175.930 176.300 0.083 0.000 1.215 14 D CA -0.433 53.585 54.000 0.030 0.000 0.810 14 D CB 0.593 41.384 40.800 -0.014 0.000 1.248 14 D HN 0.484 8.859 8.370 0.008 0.000 0.517 15 S N 1.636 117.384 115.700 0.079 0.000 2.561 15 S HA -0.094 4.530 4.470 0.104 -0.092 0.225 15 S C 1.098 175.751 174.600 0.088 0.000 0.977 15 S CA 1.633 59.886 58.200 0.090 0.000 0.926 15 S CB -0.141 63.101 63.200 0.071 0.000 0.769 15 S HN -0.015 8.334 8.310 0.065 0.000 0.533 16 S N 0.742 116.493 115.700 0.085 0.000 2.496 16 S HA 0.023 4.523 4.470 0.050 0.000 0.224 16 S C 0.346 174.990 174.600 0.074 0.000 0.996 16 S CA 1.169 59.408 58.200 0.064 0.000 0.927 16 S CB 0.967 64.192 63.200 0.043 0.000 0.774 16 S HN -0.507 7.980 8.310 0.084 -0.127 0.524 17 T N -2.652 111.977 114.554 0.125 0.000 2.906 17 T HA 0.289 4.650 4.350 0.020 0.000 0.295 17 T C 0.259 174.979 174.700 0.033 0.000 1.061 17 T CA -2.157 59.983 62.100 0.066 0.000 1.000 17 T CB 3.030 71.935 68.868 0.060 0.000 1.103 17 T HN -0.848 7.461 8.240 0.191 0.046 0.486 18 S N 0.472 116.105 115.700 -0.112 0.000 2.501 18 S HA -0.027 4.419 4.470 -0.039 0.000 0.220 18 S C -0.792 173.564 174.600 -0.407 0.000 0.997 18 S CA 1.893 60.008 58.200 -0.141 0.000 0.919 18 S CB 0.626 63.769 63.200 -0.095 0.000 0.778 18 S HN 0.387 8.629 8.310 -0.113 0.000 0.523 19 A N -1.422 120.980 122.820 -0.695 0.000 2.544 19 A HA 0.053 3.567 4.320 -1.344 0.000 0.291 19 A C -2.107 174.988 177.584 -0.815 0.000 1.055 19 A CA -0.444 51.048 52.037 -0.909 0.000 0.651 19 A CB 1.920 20.668 19.000 -0.419 0.000 1.296 19 A HN -0.725 7.066 8.150 -0.528 0.042 0.431 20 A N -1.606 120.754 122.820 -0.767 0.000 2.440 20 A HA 0.070 3.803 4.320 -0.980 0.000 0.251 20 A C 0.117 177.515 177.584 -0.311 0.000 1.089 20 A CA 0.215 51.809 52.037 -0.737 0.000 0.779 20 A CB 0.100 18.721 19.000 -0.633 0.000 1.022 20 A HN 0.402 8.158 8.150 -0.656 0.000 0.492 21 S N 1.063 116.657 115.700 -0.176 0.000 2.539 21 S HA 0.016 4.422 4.470 -0.107 0.000 0.221 21 S C -0.109 174.474 174.600 -0.029 0.000 0.987 21 S CA 0.154 58.304 58.200 -0.083 0.000 0.929 21 S CB 0.436 63.603 63.200 -0.055 0.000 0.832 21 S HN 0.538 8.772 8.310 -0.126 0.000 0.492 22 S N 0.501 116.206 115.700 0.008 0.000 2.615 22 S HA 0.186 4.663 4.470 0.012 0.000 0.269 22 S C 0.435 175.070 174.600 0.059 0.000 1.161 22 S CA -1.557 56.661 58.200 0.029 0.000 0.817 22 S CB 1.702 64.923 63.200 0.035 0.000 1.131 22 S HN -0.495 7.824 8.310 0.015 0.000 0.467 23 S N -0.106 115.624 115.700 0.050 0.000 2.474 23 S HA -0.160 4.351 4.470 0.069 0.000 0.235 23 S C 0.588 175.241 174.600 0.089 0.000 0.997 23 S CA 2.579 60.818 58.200 0.065 0.000 0.949 23 S CB -0.261 62.966 63.200 0.046 0.000 0.766 23 S HN 0.445 8.777 8.310 0.036 0.000 0.517 24 N N 1.901 120.650 118.700 0.083 0.000 2.398 24 N HA 0.078 4.860 4.740 0.070 0.000 0.188 24 N C 0.270 175.827 175.510 0.079 0.000 1.122 24 N CA 0.189 53.282 53.050 0.071 0.000 0.866 24 N CB 0.046 38.554 38.487 0.036 0.000 0.970 24 N HN -0.622 7.755 8.380 0.071 0.046 0.462 25 Y N 3.175 123.465 120.300 -0.018 0.000 2.081 25 Y HA -0.372 4.131 4.550 -0.077 0.000 0.280 25 Y C 1.309 177.162 175.900 -0.078 0.000 1.163 25 Y CA 4.556 62.621 58.100 -0.058 0.000 1.135 25 Y CB -0.168 38.261 38.460 -0.051 0.000 0.970 25 Y HN -0.567 7.790 8.280 0.230 0.061 0.498 26 c N -2.329 116.333 118.600 0.104 0.000 2.436 26 c HA -0.350 4.162 4.570 -0.097 0.000 0.277 26 c C 2.073 176.118 174.090 -0.075 0.000 1.241 26 c CA 3.724 60.052 56.329 -0.003 0.000 1.721 26 c CB -1.841 40.762 42.510 0.154 0.000 2.043 26 c HN -0.354 8.029 8.230 0.255 0.000 0.472 27 N N -1.039 117.700 118.700 0.065 0.000 2.060 27 N HA -0.374 4.512 4.740 0.243 0.000 0.195 27 N C 2.291 177.783 175.510 -0.031 0.000 1.028 27 N CA 3.357 56.466 53.050 0.098 0.000 0.861 27 N CB -0.885 37.660 38.487 0.098 0.000 1.029 27 N HN 0.098 8.542 8.380 0.106 0.000 0.428 28 Q N -0.160 119.568 119.800 -0.119 0.000 2.083 28 Q HA -0.237 4.034 4.340 -0.115 0.000 0.198 28 Q C 2.007 177.847 176.000 -0.267 0.000 0.969 28 Q CA 2.965 58.665 55.803 -0.171 0.000 0.838 28 Q CB 0.065 28.694 28.738 -0.183 0.000 0.900 28 Q HN -0.277 7.916 8.270 -0.117 0.007 0.436 29 M N -0.274 119.052 119.600 -0.455 0.000 2.200 29 M HA -0.100 4.077 4.480 -0.504 0.000 0.265 29 M C 2.835 178.980 176.300 -0.258 0.000 1.066 29 M CA 2.027 56.985 55.300 -0.569 0.000 1.127 29 M CB -0.328 31.525 32.600 -1.246 0.000 1.379 29 M HN 0.254 8.219 8.290 -0.542 0.000 0.420 30 M N -1.813 117.667 119.600 -0.201 0.000 2.159 30 M HA -0.407 4.036 4.480 -0.061 0.000 0.263 30 M C 1.764 178.019 176.300 -0.075 0.000 1.063 30 M CA 2.256 57.471 55.300 -0.143 0.000 1.110 30 M CB -1.444 30.907 32.600 -0.414 0.000 1.374 30 M HN 0.400 8.537 8.290 -0.254 0.000 0.411 31 K N 0.604 120.964 120.400 -0.067 0.000 2.001 31 K HA -0.224 4.090 4.320 -0.009 0.000 0.208 31 K C 3.386 179.954 176.600 -0.054 0.000 1.048 31 K CA 3.215 59.480 56.287 -0.038 0.000 0.932 31 K CB -0.147 32.334 32.500 -0.032 0.000 0.715 31 K HN -0.672 7.518 8.250 -0.090 0.006 0.437 32 S N 0.016 115.662 115.700 -0.090 0.000 2.399 32 S HA -0.189 4.240 4.470 -0.068 0.000 0.231 32 S C 1.515 176.075 174.600 -0.066 0.000 1.022 32 S CA 3.160 61.308 58.200 -0.087 0.000 0.983 32 S CB -0.136 62.987 63.200 -0.128 0.000 0.803 32 S HN -0.219 8.019 8.310 -0.120 0.000 0.480 33 R N -2.145 118.319 120.500 -0.060 0.000 2.320 33 R HA 0.157 4.477 4.340 -0.034 0.000 0.211 33 R C -0.970 175.312 176.300 -0.030 0.000 0.931 33 R CA -1.323 54.758 56.100 -0.031 0.000 1.071 33 R CB -0.400 29.912 30.300 0.020 0.000 1.025 33 R HN -0.584 7.619 8.270 -0.069 0.025 0.495 34 N N -4.162 114.523 118.700 -0.025 0.000 2.776 34 N HA -0.321 4.418 4.740 -0.002 0.000 0.249 34 N C 0.112 175.619 175.510 -0.006 0.000 1.111 34 N CA 1.378 54.422 53.050 -0.009 0.000 0.711 34 N CB -2.231 36.251 38.487 -0.008 0.000 1.065 34 N HN -0.089 8.094 8.380 -0.029 0.180 0.556 35 L N -4.601 116.614 121.223 -0.013 0.000 2.592 35 L HA 0.131 4.459 4.340 -0.020 0.000 0.227 35 L C -0.181 176.720 176.870 0.052 0.000 1.127 35 L CA 0.926 55.757 54.840 -0.015 0.000 0.884 35 L CB -0.944 41.066 42.059 -0.082 0.000 1.065 35 L HN -0.092 8.106 8.230 -0.020 0.020 0.457 36 T N -8.822 105.783 114.554 0.085 0.000 3.170 36 T HA 0.228 4.888 4.350 0.209 -0.185 0.288 36 T C -0.155 174.673 174.700 0.213 0.000 0.992 36 T CA -1.829 60.371 62.100 0.168 0.000 0.909 36 T CB 0.455 69.418 68.868 0.158 0.000 1.133 36 T HN -0.369 7.844 8.240 0.058 0.061 0.530 37 K N 1.723 122.212 120.400 0.148 0.000 2.001 37 K HA -0.231 4.167 4.320 0.130 0.000 0.208 37 K C 0.592 177.339 176.600 0.245 0.000 1.048 37 K CA 3.063 59.440 56.287 0.150 0.000 0.932 37 K CB 0.034 32.580 32.500 0.076 0.000 0.715 37 K HN -0.479 7.831 8.250 0.101 0.000 0.437 38 D N -4.650 115.847 120.400 0.161 0.000 2.277 38 D HA 0.007 4.688 4.640 0.069 0.000 0.209 38 D C -0.365 175.832 176.300 -0.172 0.000 0.970 38 D CA 0.962 54.988 54.000 0.043 0.000 0.874 38 D CB 1.073 41.873 40.800 0.001 0.000 0.982 38 D HN 0.315 8.753 8.370 0.114 0.000 0.504 39 R N -4.355 116.127 120.500 -0.029 0.000 2.741 39 R HA 0.093 4.147 4.340 -0.476 0.000 0.276 39 R C -2.278 174.124 176.300 0.171 0.000 1.028 39 R CA -0.689 55.325 56.100 -0.142 0.000 0.865 39 R CB 1.465 31.675 30.300 -0.150 0.000 1.268 39 R HN -0.540 7.791 8.270 0.102 0.000 0.475 40 c N 0.768 119.487 118.600 0.198 0.000 2.442 40 c HA 0.089 4.831 4.570 0.287 0.000 0.362 40 c C 0.729 174.927 174.090 0.180 0.000 1.242 40 c CA -0.377 56.089 56.329 0.228 0.000 1.741 40 c CB -2.441 40.163 42.510 0.156 0.000 2.378 40 c HN 0.494 8.812 8.230 0.148 0.000 0.549 41 K N 8.429 128.949 120.400 0.200 0.000 2.447 41 K HA -0.017 4.360 4.320 0.096 0.000 0.281 41 K C -1.134 175.597 176.600 0.219 0.000 1.031 41 K CA -1.171 55.199 56.287 0.138 0.000 1.019 41 K CB 0.787 33.322 32.500 0.058 0.000 0.918 41 K HN -0.305 8.074 8.250 0.216 0.000 0.476 42 P HA -0.061 4.467 4.420 0.180 0.000 0.218 42 P C -1.717 175.706 177.300 0.205 0.000 1.152 42 P CA 1.415 64.614 63.100 0.165 0.000 0.826 42 P CB 0.572 32.324 31.700 0.086 0.000 0.790 43 V N -4.127 115.868 119.914 0.135 0.000 2.733 43 V HA 0.586 4.969 4.120 0.113 -0.196 0.306 43 V C -1.732 174.356 176.094 -0.010 0.000 1.084 43 V CA -1.592 60.756 62.300 0.080 0.000 0.905 43 V CB 3.554 35.417 31.823 0.067 0.000 1.010 43 V HN -0.684 7.567 8.190 0.103 0.000 0.424 44 N N 5.100 123.740 118.700 -0.099 0.000 2.452 44 N HA 0.269 4.879 4.740 -0.217 0.000 0.277 44 N C -2.343 172.941 175.510 -0.376 0.000 1.078 44 N CA 0.225 53.115 53.050 -0.266 0.000 0.947 44 N CB 3.541 41.786 38.487 -0.404 0.000 1.655 44 N HN 0.700 9.044 8.380 -0.061 0.000 0.490 45 T N 6.386 120.616 114.554 -0.541 0.000 2.824 45 T HA 0.652 4.968 4.350 -0.368 -0.186 0.280 45 T C -1.276 172.984 174.700 -0.734 0.000 0.995 45 T CA -0.316 61.408 62.100 -0.626 0.000 1.009 45 T CB 1.286 69.522 68.868 -1.053 0.000 0.955 45 T HN -0.045 7.872 8.240 -0.539 0.000 0.452 46 F N 5.836 125.623 119.950 -0.271 0.000 2.443 46 F HA 0.292 4.829 4.527 -0.274 -0.174 0.335 46 F C -1.218 174.356 175.800 -0.377 0.000 1.104 46 F CA -1.006 56.825 58.000 -0.283 0.000 1.013 46 F CB 2.761 41.650 39.000 -0.186 0.000 1.136 46 F HN 0.848 9.132 8.300 -0.028 0.000 0.470 47 V N 1.365 121.192 119.914 -0.143 0.000 2.384 47 V HA 0.222 4.419 4.120 -0.060 -0.114 0.287 47 V C -0.798 175.210 176.094 -0.142 0.000 1.020 47 V CA -1.024 61.222 62.300 -0.089 0.000 0.850 47 V CB 0.950 32.814 31.823 0.069 0.000 0.987 47 V HN 0.827 8.871 8.190 -0.075 0.100 0.436 48 H N 7.791 126.907 119.070 0.077 0.000 2.553 48 H HA 0.450 5.286 4.556 0.057 -0.246 0.222 48 H C -0.571 174.785 175.328 0.046 0.000 1.779 48 H CA -1.557 54.519 56.048 0.047 0.000 1.241 48 H CB -1.470 28.291 29.762 -0.002 0.000 1.647 48 H HN 0.520 8.846 8.280 0.078 0.000 0.523 49 E N -1.972 118.304 120.200 0.126 0.000 2.446 49 E HA 0.340 4.747 4.350 0.095 0.000 0.276 49 E C -1.948 174.706 176.600 0.089 0.000 0.969 49 E CA -1.823 54.637 56.400 0.101 0.000 0.800 49 E CB 3.737 33.495 29.700 0.096 0.000 1.341 49 E HN -0.860 7.498 8.360 0.101 0.063 0.460 50 S N -0.007 115.737 115.700 0.074 0.000 2.572 50 S HA -0.071 4.439 4.470 0.067 0.000 0.279 50 S C 1.268 175.914 174.600 0.076 0.000 1.341 50 S CA -0.442 57.798 58.200 0.066 0.000 1.043 50 S CB 0.914 64.146 63.200 0.053 0.000 0.887 50 S HN 0.545 8.896 8.310 0.068 0.000 0.516 51 L N 6.857 128.125 121.223 0.075 0.000 2.012 51 L HA -0.192 4.217 4.340 0.115 0.000 0.210 51 L C 1.147 178.055 176.870 0.063 0.000 1.073 51 L CA 3.056 57.949 54.840 0.088 0.000 0.748 51 L CB -0.118 41.990 42.059 0.083 0.000 0.891 51 L HN 0.538 8.809 8.230 0.068 0.000 0.431 52 A N -2.023 120.823 122.820 0.045 0.000 1.940 52 A HA -0.322 4.162 4.320 0.020 -0.152 0.219 52 A C 1.956 179.555 177.584 0.024 0.000 1.176 52 A CA 2.876 54.930 52.037 0.028 0.000 0.631 52 A CB -1.095 17.920 19.000 0.026 0.000 0.814 52 A HN -0.130 8.048 8.150 0.046 0.000 0.446 53 D N -1.635 118.788 120.400 0.038 0.000 2.144 53 D HA -0.194 4.464 4.640 0.030 0.000 0.200 53 D C 1.773 178.092 176.300 0.031 0.000 0.978 53 D CA 2.931 56.954 54.000 0.037 0.000 0.833 53 D CB -0.253 40.577 40.800 0.049 0.000 0.961 53 D HN -0.600 7.684 8.370 0.046 0.114 0.470 54 V N -0.741 119.204 119.914 0.053 0.000 2.379 54 V HA -0.395 3.756 4.120 0.052 0.000 0.245 54 V C 2.355 178.432 176.094 -0.029 0.000 1.044 54 V CA 3.482 65.817 62.300 0.059 0.000 1.036 54 V CB 0.221 32.144 31.823 0.166 0.000 0.664 54 V HN -0.709 7.427 8.190 0.067 0.094 0.453 55 Q N -0.157 119.625 119.800 -0.030 0.000 2.152 55 Q HA -0.367 3.879 4.340 -0.156 0.000 0.206 55 Q C 2.461 178.391 176.000 -0.117 0.000 0.985 55 Q CA 3.202 58.947 55.803 -0.097 0.000 0.863 55 Q CB -0.335 28.368 28.738 -0.058 0.000 0.904 55 Q HN 0.325 8.599 8.270 0.007 0.000 0.422 56 A N -1.178 121.600 122.820 -0.069 0.000 2.070 56 A HA -0.197 4.081 4.320 -0.069 0.000 0.220 56 A C 1.647 179.157 177.584 -0.124 0.000 1.159 56 A CA 2.509 54.503 52.037 -0.072 0.000 0.656 56 A CB -0.659 18.328 19.000 -0.022 0.000 0.800 56 A HN -0.287 7.744 8.150 -0.039 0.095 0.453 57 V N -1.247 118.584 119.914 -0.139 0.000 2.568 57 V HA -0.536 3.474 4.120 -0.183 0.000 0.253 57 V C 1.356 177.278 176.094 -0.287 0.000 1.072 57 V CA 3.611 65.806 62.300 -0.175 0.000 1.084 57 V CB -0.367 31.383 31.823 -0.122 0.000 0.676 57 V HN -0.425 7.538 8.190 -0.112 0.160 0.469 58 c N -2.107 116.266 118.600 -0.378 0.000 2.443 58 c HA -0.146 3.826 4.570 -0.997 0.000 0.290 58 c C 1.010 174.637 174.090 -0.771 0.000 1.476 58 c CA 1.480 57.373 56.329 -0.726 0.000 1.772 58 c CB -2.030 40.111 42.510 -0.617 0.000 1.714 58 c HN -0.324 7.697 8.230 -0.306 0.026 0.562 59 S N -1.964 113.503 115.700 -0.388 0.000 2.593 59 S HA 0.147 4.492 4.470 -0.207 0.000 0.236 59 S C -0.827 173.700 174.600 -0.121 0.000 0.991 59 S CA 0.102 58.180 58.200 -0.203 0.000 0.963 59 S CB 0.575 63.729 63.200 -0.077 0.000 0.865 59 S HN -0.320 7.638 8.310 -0.300 0.172 0.488 60 Q N 2.092 121.760 119.800 -0.221 0.000 3.028 60 Q HA 0.022 4.123 4.340 -0.398 0.000 0.204 60 Q C -0.373 175.515 176.000 -0.186 0.000 1.155 60 Q CA -0.365 55.166 55.803 -0.453 0.000 0.447 60 Q CB 1.140 29.366 28.738 -0.854 0.000 5.412 60 Q HN -0.326 7.591 8.270 -0.290 0.179 0.322 61 K N 0.967 121.184 120.400 -0.305 0.000 2.310 61 K HA -0.073 4.322 4.320 0.125 0.000 0.290 61 K C -0.552 176.064 176.600 0.028 0.000 1.077 61 K CA -1.209 55.082 56.287 0.006 0.000 0.922 61 K CB -0.353 32.162 32.500 0.025 0.000 1.057 61 K HN -0.393 7.454 8.250 -0.671 0.000 0.479 62 N N 6.591 125.308 118.700 0.028 0.000 2.483 62 N HA -0.005 4.489 4.740 -0.683 -0.164 0.264 62 N C -0.959 174.420 175.510 -0.218 0.000 1.197 62 N CA 1.263 54.145 53.050 -0.280 0.000 0.927 62 N CB 0.840 39.214 38.487 -0.188 0.000 1.065 62 N HN 0.317 8.760 8.380 0.105 0.000 0.461 63 V N 4.754 124.483 119.914 -0.308 0.000 3.087 63 V HA 0.230 4.266 4.120 -0.141 0.000 0.306 63 V C -2.296 173.682 176.094 -0.194 0.000 1.187 63 V CA -1.618 60.569 62.300 -0.188 0.000 0.999 63 V CB 3.718 35.460 31.823 -0.135 0.000 1.049 63 V HN 0.322 8.117 8.190 -0.480 0.107 0.431 64 A N 4.225 126.969 122.820 -0.126 0.000 2.477 64 A HA 0.106 4.489 4.320 -0.115 -0.132 0.246 64 A C 0.093 177.624 177.584 -0.088 0.000 1.078 64 A CA 0.064 52.040 52.037 -0.102 0.000 0.770 64 A CB 0.126 19.084 19.000 -0.069 0.000 1.011 64 A HN 0.065 8.153 8.150 -0.103 0.000 0.494 65 c N 3.581 122.136 118.600 -0.075 0.000 2.705 65 c HA -0.140 4.511 4.570 -0.040 -0.105 0.365 65 c C 2.491 176.568 174.090 -0.022 0.000 1.353 65 c CA 0.059 56.364 56.329 -0.040 0.000 2.339 65 c CB -0.052 42.448 42.510 -0.017 0.000 2.576 65 c HN 0.340 8.523 8.230 -0.078 0.000 0.716 66 K N 2.987 123.389 120.400 0.004 0.000 2.074 66 K HA -0.390 3.930 4.320 0.000 0.000 0.209 66 K C 1.184 177.784 176.600 0.000 0.000 1.048 66 K CA 3.289 59.582 56.287 0.009 0.000 0.926 66 K CB -0.204 32.316 32.500 0.034 0.000 0.713 66 K HN 0.447 9.061 8.250 0.024 -0.349 0.444 67 N N -3.182 115.515 118.700 -0.005 0.000 2.461 67 N HA -0.057 4.676 4.740 -0.011 0.000 0.188 67 N C 0.479 175.974 175.510 -0.025 0.000 1.134 67 N CA -0.311 52.728 53.050 -0.018 0.000 0.878 67 N CB -0.641 37.826 38.487 -0.033 0.000 0.972 67 N HN -0.388 7.979 8.380 -0.001 0.012 0.456 68 G N -0.046 108.737 108.800 -0.028 0.000 2.232 68 G HA2 -0.408 3.533 3.960 -0.031 0.000 0.226 68 G HA3 -0.408 3.536 3.960 -0.027 0.000 0.226 68 G C -0.288 174.589 174.900 -0.038 0.000 0.996 68 G CA -0.242 44.840 45.100 -0.031 0.000 0.626 68 G HN -0.199 7.882 8.290 -0.027 0.194 0.509 69 Q N 0.205 119.980 119.800 -0.042 0.000 2.428 69 Q HA -0.045 4.273 4.340 -0.037 0.000 0.276 69 Q C 0.429 176.394 176.000 -0.059 0.000 1.059 69 Q CA 0.802 56.578 55.803 -0.044 0.000 0.923 69 Q CB 0.535 29.245 28.738 -0.046 0.000 1.283 69 Q HN -0.063 8.472 8.270 -0.043 -0.291 0.447 70 T N -2.339 112.181 114.554 -0.057 0.000 3.134 70 T HA 0.093 4.376 4.350 -0.112 0.000 0.260 70 T C -0.718 173.909 174.700 -0.121 0.000 1.027 70 T CA 0.394 62.440 62.100 -0.089 0.000 0.913 70 T CB -0.467 68.363 68.868 -0.064 0.000 1.046 70 T HN 0.265 8.481 8.240 -0.039 0.000 0.553 71 N N -0.268 118.387 118.700 -0.075 0.000 2.320 71 N HA 0.060 4.808 4.740 0.014 0.000 0.237 71 N C -2.106 173.337 175.510 -0.112 0.000 1.129 71 N CA -0.759 52.283 53.050 -0.013 0.000 0.854 71 N CB -0.852 37.715 38.487 0.134 0.000 1.083 71 N HN -0.139 8.140 8.380 -0.054 0.069 0.504 72 c N -1.355 117.063 118.600 -0.302 0.000 2.364 72 c HA 0.849 5.540 4.570 -0.118 -0.192 0.356 72 c C -1.039 172.644 174.090 -0.678 0.000 1.201 72 c CA 0.268 56.434 56.329 -0.272 0.000 2.227 72 c CB 1.938 44.353 42.510 -0.159 0.000 2.387 72 c HN -0.708 7.251 8.230 -0.315 0.082 0.546 73 Y N -0.830 119.397 120.300 -0.123 0.000 2.470 73 Y HA 0.375 5.048 4.550 -0.118 -0.195 0.341 73 Y C -2.002 173.793 175.900 -0.174 0.000 1.021 73 Y CA -1.167 56.848 58.100 -0.141 0.000 1.025 73 Y CB 4.303 42.670 38.460 -0.154 0.000 1.266 73 Y HN 0.877 9.137 8.280 -0.033 0.000 0.448 74 Q N 3.411 123.183 119.800 -0.046 0.000 2.282 74 Q HA 0.826 5.321 4.340 -0.083 -0.205 0.260 74 Q C -0.443 175.484 176.000 -0.121 0.000 0.964 74 Q CA -2.829 52.923 55.803 -0.085 0.000 0.880 74 Q CB 4.210 32.890 28.738 -0.096 0.000 1.286 74 Q HN 0.918 9.047 8.270 -0.051 0.110 0.445 75 S N 4.980 120.654 115.700 -0.044 0.000 2.562 75 S HA 0.153 4.733 4.470 -0.133 -0.190 0.281 75 S C 1.422 176.091 174.600 0.116 0.000 1.333 75 S CA -0.143 58.046 58.200 -0.018 0.000 1.052 75 S CB 0.926 64.168 63.200 0.071 0.000 0.884 75 S HN 0.299 8.605 8.310 -0.008 0.000 0.506 76 Y N 4.067 124.448 120.300 0.136 0.000 2.314 76 Y HA -0.227 4.385 4.550 0.104 0.000 0.293 76 Y C 0.529 176.570 175.900 0.234 0.000 1.129 76 Y CA 1.981 60.162 58.100 0.135 0.000 1.201 76 Y CB 0.060 38.568 38.460 0.080 0.000 0.999 76 Y HN 0.486 9.077 8.280 -0.042 -0.336 0.541 77 S N -2.614 113.281 115.700 0.326 0.000 2.651 77 S HA 0.319 4.891 4.470 0.169 0.000 0.291 77 S C -0.810 173.766 174.600 -0.040 0.000 1.141 77 S CA -1.124 57.171 58.200 0.158 0.000 1.027 77 S CB 2.088 65.350 63.200 0.103 0.000 1.043 77 S HN -0.603 7.857 8.310 0.264 0.008 0.530 78 T N -2.402 111.988 114.554 -0.274 0.000 2.868 78 T HA -0.139 3.941 4.350 -0.515 -0.038 0.292 78 T C -0.721 173.915 174.700 -0.106 0.000 1.028 78 T CA 0.010 61.891 62.100 -0.365 0.000 1.059 78 T CB 0.880 69.538 68.868 -0.349 0.000 0.991 78 T HN 0.214 8.344 8.240 -0.184 0.000 0.531 79 M N 1.967 121.537 119.600 -0.051 0.000 2.593 79 M HA 0.250 4.875 4.480 0.028 -0.128 0.290 79 M C -1.646 174.682 176.300 0.045 0.000 1.244 79 M CA -0.997 54.318 55.300 0.024 0.000 0.857 79 M CB 5.340 37.983 32.600 0.071 0.000 1.738 79 M HN 0.627 8.766 8.290 -0.068 0.111 0.461 80 S N 1.902 117.647 115.700 0.075 0.000 2.499 80 S HA 0.419 5.075 4.470 0.067 -0.145 0.275 80 S C -0.585 174.133 174.600 0.197 0.000 1.257 80 S CA -0.182 58.079 58.200 0.102 0.000 1.050 80 S CB 0.486 63.738 63.200 0.087 0.000 0.937 80 S HN 0.213 8.922 8.310 0.079 -0.352 0.490 81 I N 1.136 121.811 120.570 0.174 0.000 2.969 81 I HA 0.978 5.382 4.170 0.175 -0.128 0.307 81 I C -2.023 174.197 176.117 0.172 0.000 1.149 81 I CA -2.090 59.312 61.300 0.171 0.000 1.008 81 I CB 4.611 42.669 38.000 0.095 0.000 1.232 81 I HN 0.701 8.981 8.210 0.118 0.000 0.435 82 T N 4.014 118.663 114.554 0.157 0.000 2.812 82 T HA 0.631 5.244 4.350 0.100 -0.204 0.282 82 T C -1.927 172.845 174.700 0.121 0.000 0.990 82 T CA -0.573 61.619 62.100 0.153 0.000 0.960 82 T CB 2.136 71.130 68.868 0.210 0.000 0.948 82 T HN 0.492 8.791 8.240 0.098 0.000 0.438 83 D N 6.764 127.217 120.400 0.087 0.000 2.232 83 D HA 0.278 4.916 4.640 -0.004 0.000 0.242 83 D C -1.644 174.720 176.300 0.107 0.000 1.093 83 D CA -0.743 53.289 54.000 0.053 0.000 0.845 83 D CB 2.330 43.160 40.800 0.050 0.000 1.124 83 D HN 0.371 8.791 8.370 0.083 0.000 0.467 84 c N 5.272 123.927 118.600 0.091 0.000 2.298 84 c HA 0.757 5.639 4.570 0.190 -0.198 0.323 84 c C -1.003 173.205 174.090 0.197 0.000 1.284 84 c CA -1.830 54.580 56.329 0.134 0.000 1.577 84 c CB 0.609 43.119 42.510 0.001 0.000 2.249 84 c HN 0.452 8.696 8.230 0.022 0.000 0.497 85 R N 2.573 123.249 120.500 0.292 0.000 2.575 85 R HA 0.632 5.269 4.340 0.242 -0.152 0.293 85 R C -1.107 175.339 176.300 0.243 0.000 0.983 85 R CA -1.703 54.545 56.100 0.247 0.000 0.887 85 R CB 4.141 34.519 30.300 0.129 0.000 1.184 85 R HN 0.284 8.726 8.270 0.287 0.000 0.445 86 E N 6.127 126.391 120.200 0.106 0.000 2.413 86 E HA -0.034 4.132 4.350 -0.610 -0.183 0.263 86 E C 0.323 176.852 176.600 -0.118 0.000 1.015 86 E CA 0.872 57.137 56.400 -0.225 0.000 0.916 86 E CB 1.142 30.733 29.700 -0.183 0.000 0.947 86 E HN 0.108 8.564 8.360 0.161 0.000 0.440 87 T N 3.081 117.536 114.554 -0.164 0.000 2.912 87 T HA 0.261 4.586 4.350 -0.042 0.000 0.280 87 T C 1.961 176.618 174.700 -0.071 0.000 0.989 87 T CA -1.913 60.141 62.100 -0.078 0.000 0.995 87 T CB 1.493 70.328 68.868 -0.055 0.000 1.077 87 T HN 0.200 8.275 8.240 -0.274 0.000 0.531 88 G N 0.508 109.284 108.800 -0.039 0.000 2.448 88 G HA2 -0.149 3.795 3.960 -0.027 0.000 0.219 88 G HA3 -0.149 3.799 3.960 -0.020 0.000 0.219 88 G C 0.654 175.533 174.900 -0.034 0.000 1.127 88 G CA 1.409 46.492 45.100 -0.029 0.000 0.766 88 G HN 0.567 8.840 8.290 -0.028 0.000 0.552 89 S N -0.735 114.940 115.700 -0.041 0.000 2.575 89 S HA 0.087 4.539 4.470 -0.029 0.000 0.215 89 S C -0.453 174.114 174.600 -0.055 0.000 0.966 89 S CA 0.195 58.372 58.200 -0.039 0.000 0.911 89 S CB 0.589 63.770 63.200 -0.031 0.000 0.780 89 S HN -0.522 7.730 8.310 -0.044 0.032 0.514 90 S N 2.379 118.029 115.700 -0.083 0.000 2.510 90 S HA -0.232 4.170 4.470 -0.113 0.000 0.279 90 S C -1.159 173.410 174.600 -0.051 0.000 1.284 90 S CA 1.376 59.510 58.200 -0.111 0.000 1.059 90 S CB 0.470 63.552 63.200 -0.197 0.000 0.901 90 S HN -0.610 7.474 8.310 -0.090 0.172 0.491 91 K N 8.116 128.497 120.400 -0.032 0.000 2.652 91 K HA 0.230 4.570 4.320 0.033 0.000 0.249 91 K C -1.846 174.775 176.600 0.036 0.000 0.986 91 K CA -0.824 55.472 56.287 0.015 0.000 0.867 91 K CB 2.653 35.156 32.500 0.003 0.000 1.201 91 K HN 0.194 8.416 8.250 -0.047 0.000 0.450 92 Y N 7.985 128.271 120.300 -0.024 0.000 2.904 92 Y HA -0.168 4.410 4.550 -0.006 -0.032 0.336 92 Y C -0.940 174.956 175.900 -0.007 0.000 1.263 92 Y CA 0.080 58.174 58.100 -0.010 0.000 1.547 92 Y CB 0.484 38.942 38.460 -0.004 0.000 1.272 92 Y HN 0.481 8.891 8.280 0.215 0.000 0.596 93 P HA 0.092 3.497 4.420 -1.693 0.000 0.257 93 P C -1.535 175.517 177.300 -0.414 0.000 1.281 93 P CA 0.313 62.751 63.100 -1.104 0.000 0.826 93 P CB 1.003 32.125 31.700 -0.963 0.000 1.237 94 N N 2.151 120.720 118.700 -0.219 0.000 3.229 94 N HA 0.136 4.811 4.740 -0.108 0.000 0.275 94 N C -1.209 174.257 175.510 -0.073 0.000 1.225 94 N CA -0.887 52.096 53.050 -0.112 0.000 1.119 94 N CB -0.875 37.563 38.487 -0.081 0.000 1.392 94 N HN 0.052 8.179 8.380 -0.189 0.140 0.520 95 c N 0.919 119.490 118.600 -0.048 0.000 2.653 95 c HA 0.172 4.681 4.570 -0.102 0.000 0.421 95 c C 0.234 174.256 174.090 -0.114 0.000 1.334 95 c CA -0.134 56.162 56.329 -0.055 0.000 1.885 95 c CB -1.545 41.035 42.510 0.118 0.000 2.645 95 c HN -0.439 7.725 8.230 -0.045 0.040 0.601 96 A N 5.397 128.012 122.820 -0.341 0.000 2.393 96 A HA 0.457 4.872 4.320 -0.064 -0.134 0.306 96 A C -2.368 174.891 177.584 -0.541 0.000 1.050 96 A CA -1.136 50.760 52.037 -0.235 0.000 0.724 96 A CB 3.272 22.195 19.000 -0.128 0.000 1.248 96 A HN 0.400 8.294 8.150 -0.428 0.000 0.424 97 Y N 0.275 120.592 120.300 0.029 0.000 2.545 97 Y HA 0.560 5.331 4.550 0.041 -0.196 0.348 97 Y C -0.465 175.463 175.900 0.046 0.000 1.002 97 Y CA -1.086 57.039 58.100 0.042 0.000 1.039 97 Y CB 5.239 43.734 38.460 0.058 0.000 1.271 97 Y HN 0.670 9.434 8.280 0.165 -0.385 0.467 98 K N 1.967 122.487 120.400 0.201 0.000 2.183 98 K HA 0.349 4.741 4.320 0.120 0.000 0.274 98 K C -0.766 175.938 176.600 0.172 0.000 1.009 98 K CA -1.520 54.850 56.287 0.139 0.000 0.888 98 K CB 2.300 34.855 32.500 0.093 0.000 1.078 98 K HN 0.718 9.097 8.250 0.215 0.000 0.459 99 T N 8.728 123.369 114.554 0.145 0.000 2.767 99 T HA 0.209 4.796 4.350 0.174 -0.132 0.288 99 T C -0.569 174.185 174.700 0.090 0.000 0.963 99 T CA 0.336 62.523 62.100 0.145 0.000 1.019 99 T CB 1.027 69.988 68.868 0.154 0.000 0.923 99 T HN 0.374 8.688 8.240 0.124 0.000 0.468 100 T N 9.231 123.834 114.554 0.081 0.000 2.881 100 T HA 0.253 4.626 4.350 0.038 0.000 0.291 100 T C -2.211 172.509 174.700 0.034 0.000 0.990 100 T CA -0.208 61.922 62.100 0.050 0.000 0.976 100 T CB 2.102 71.003 68.868 0.054 0.000 0.970 100 T HN 0.444 8.746 8.240 0.102 0.000 0.438 101 Q N 8.294 128.095 119.800 0.003 0.000 2.230 101 Q HA 0.552 5.032 4.340 -0.010 -0.146 0.253 101 Q C -1.379 174.622 176.000 0.002 0.000 0.919 101 Q CA -1.117 54.675 55.803 -0.017 0.000 0.908 101 Q CB 1.463 30.158 28.738 -0.073 0.000 1.245 101 Q HN 0.425 8.694 8.270 -0.002 0.000 0.437 102 A N 5.339 128.169 122.820 0.016 0.000 2.602 102 A HA 0.293 4.620 4.320 0.011 0.000 0.290 102 A C -3.020 174.578 177.584 0.023 0.000 1.114 102 A CA -0.402 51.648 52.037 0.021 0.000 0.683 102 A CB 3.517 22.539 19.000 0.037 0.000 1.281 102 A HN 0.625 8.789 8.150 0.025 0.000 0.416 103 N N 0.020 118.727 118.700 0.011 0.000 2.531 103 N HA 0.778 5.726 4.740 0.005 -0.205 0.268 103 N C -1.077 174.419 175.510 -0.024 0.000 1.023 103 N CA -0.193 52.853 53.050 -0.006 0.000 0.896 103 N CB 2.075 40.548 38.487 -0.023 0.000 1.233 103 N HN 0.247 8.634 8.380 0.010 0.000 0.512 104 K N 1.488 121.876 120.400 -0.020 0.000 2.495 104 K HA 0.376 4.667 4.320 -0.049 0.000 0.268 104 K C -1.630 174.934 176.600 -0.061 0.000 1.008 104 K CA -1.580 54.692 56.287 -0.025 0.000 0.882 104 K CB 4.895 37.438 32.500 0.073 0.000 1.443 104 K HN 0.411 8.665 8.250 0.007 0.000 0.447 105 H N 0.090 119.190 119.070 0.050 0.000 2.562 105 H HA 0.346 4.927 4.556 0.041 0.000 0.352 105 H C 0.264 175.601 175.328 0.016 0.000 1.125 105 H CA 1.115 57.184 56.048 0.034 0.000 1.379 105 H CB 1.149 30.924 29.762 0.021 0.000 1.464 105 H HN 0.351 8.739 8.280 0.180 0.000 0.563 106 I N -4.213 116.421 120.570 0.107 0.000 2.648 106 I HA 0.703 4.962 4.170 -0.053 -0.120 0.304 106 I C -1.693 174.322 176.117 -0.171 0.000 1.009 106 I CA -1.614 59.653 61.300 -0.055 0.000 1.114 106 I CB 3.016 41.011 38.000 -0.009 0.000 1.293 106 I HN 0.209 8.487 8.210 0.113 0.000 0.449 107 I N 2.312 122.653 120.570 -0.381 0.000 2.418 107 I HA 0.751 5.016 4.170 -0.221 -0.228 0.287 107 I C -0.739 175.081 176.117 -0.495 0.000 1.008 107 I CA -1.553 59.556 61.300 -0.319 0.000 1.104 107 I CB 1.434 39.296 38.000 -0.230 0.000 1.264 107 I HN 0.436 8.290 8.210 -0.593 0.000 0.438 108 V N 1.182 120.917 119.914 -0.299 0.000 3.001 108 V HA 0.920 4.933 4.120 -0.370 -0.114 0.314 108 V C -2.352 173.682 176.094 -0.099 0.000 1.099 108 V CA -3.644 58.492 62.300 -0.274 0.000 0.989 108 V CB 4.289 35.950 31.823 -0.269 0.000 1.040 108 V HN 0.601 8.676 8.190 -0.191 0.000 0.434 109 A N -0.313 122.492 122.820 -0.024 0.000 2.312 109 A HA 0.692 5.213 4.320 0.033 -0.181 0.326 109 A C -1.404 176.118 177.584 -0.103 0.000 1.172 109 A CA -2.312 49.742 52.037 0.029 0.000 0.821 109 A CB 2.491 21.570 19.000 0.132 0.000 1.166 109 A HN 0.349 8.482 8.150 -0.028 0.000 0.493 110 c N 1.529 120.037 118.600 -0.153 0.000 2.561 110 c HA 0.909 5.402 4.570 -0.468 -0.204 0.319 110 c C -0.789 173.050 174.090 -0.419 0.000 1.198 110 c CA -0.964 55.069 56.329 -0.493 0.000 1.665 110 c CB 2.649 44.501 42.510 -1.096 0.000 2.258 110 c HN 0.263 8.483 8.230 -0.016 0.000 0.493 111 E N -0.088 119.889 120.200 -0.371 0.000 2.430 111 E HA 0.137 4.638 4.350 0.253 0.000 0.279 111 E C -1.331 175.330 176.600 0.102 0.000 1.003 111 E CA -0.817 55.596 56.400 0.023 0.000 0.801 111 E CB 5.043 34.763 29.700 0.034 0.000 1.313 111 E HN 0.336 8.448 8.360 -0.413 0.000 0.459 112 G N -0.129 108.806 108.800 0.225 0.000 2.660 112 G HA2 -0.305 3.718 3.960 0.105 0.000 0.247 112 G HA3 -0.305 3.711 3.960 0.093 0.000 0.247 112 G C -2.581 172.423 174.900 0.173 0.000 1.328 112 G CA -0.433 44.755 45.100 0.147 0.000 0.884 112 G HN 0.099 8.535 8.290 0.242 0.000 0.531 113 N N -0.658 118.095 118.700 0.089 0.000 2.594 113 N HA 0.158 5.000 4.740 0.075 -0.056 0.280 113 N C -2.090 173.444 175.510 0.040 0.000 1.156 113 N CA -1.534 51.553 53.050 0.060 0.000 0.831 113 N CB 0.993 39.497 38.487 0.028 0.000 1.379 113 N HN -0.010 8.410 8.380 0.066 0.000 0.536 114 P HA 0.075 4.529 4.420 0.056 0.000 0.267 114 P C -1.928 175.429 177.300 0.095 0.000 1.200 114 P CA -0.334 62.798 63.100 0.053 0.000 0.772 114 P CB 0.474 32.190 31.700 0.027 0.000 0.855 115 Y N 3.711 123.974 120.300 -0.062 0.000 2.585 115 Y HA -0.131 4.637 4.550 -0.067 -0.259 0.354 115 Y C -0.865 174.965 175.900 -0.117 0.000 1.024 115 Y CA 0.114 58.163 58.100 -0.084 0.000 1.321 115 Y CB -0.324 38.075 38.460 -0.101 0.000 1.151 115 Y HN -0.054 8.341 8.280 0.193 0.000 0.525 116 V N 1.725 121.489 119.914 -0.250 0.000 3.126 116 V HA 0.689 4.635 4.120 -0.291 0.000 0.314 116 V C -2.618 173.220 176.094 -0.427 0.000 1.138 116 V CA -4.495 57.624 62.300 -0.301 0.000 1.034 116 V CB 2.570 34.297 31.823 -0.159 0.000 1.075 116 V HN -0.010 8.065 8.190 -0.191 0.000 0.442 117 P HA 0.186 4.408 4.420 -0.600 -0.162 0.276 117 P C -0.144 176.754 177.300 -0.670 0.000 1.230 117 P CA 0.084 62.726 63.100 -0.763 0.000 0.776 117 P CB 0.148 31.004 31.700 -1.407 0.000 0.888 118 V N -6.899 112.804 119.914 -0.352 0.000 3.451 118 V HA 0.312 4.460 4.120 0.046 0.000 0.288 118 V C -0.910 175.354 176.094 0.282 0.000 1.502 118 V CA -1.218 61.081 62.300 -0.001 0.000 1.026 118 V CB 2.228 34.058 31.823 0.012 0.000 0.840 118 V HN 0.560 8.569 8.190 -0.303 0.000 0.437 119 H N -0.571 118.590 119.070 0.152 0.000 3.085 119 H HA 0.248 5.041 4.556 0.394 0.000 0.356 119 H C -2.749 172.737 175.328 0.264 0.000 1.178 119 H CA -0.292 55.919 56.048 0.272 0.000 1.214 119 H CB 3.415 33.242 29.762 0.109 0.000 1.881 119 H HN -0.889 7.424 8.280 0.055 0.000 0.538 120 F N 5.581 125.194 119.950 -0.562 0.000 2.391 120 F HA 0.126 4.438 4.527 -0.359 0.000 0.359 120 F C -1.592 173.670 175.800 -0.897 0.000 1.122 120 F CA -0.607 57.001 58.000 -0.652 0.000 1.120 120 F CB 1.468 39.820 39.000 -1.080 0.000 1.142 120 F HN 0.561 8.747 8.300 -0.191 0.000 0.483 121 D N 6.363 126.264 120.400 -0.831 0.000 2.202 121 D HA 0.018 4.541 4.640 -0.196 0.000 0.214 121 D C -0.918 175.284 176.300 -0.163 0.000 0.967 121 D CA 1.644 55.433 54.000 -0.352 0.000 0.871 121 D CB 2.756 43.480 40.800 -0.127 0.000 1.020 121 D HN 0.367 8.198 8.370 -0.897 0.000 0.474 122 A N -3.990 118.618 122.820 -0.354 0.000 2.544 122 A HA 0.306 4.693 4.320 0.112 0.000 0.291 122 A C -2.993 174.540 177.584 -0.086 0.000 1.055 122 A CA -0.063 51.938 52.037 -0.059 0.000 0.651 122 A CB 1.834 20.810 19.000 -0.040 0.000 1.296 122 A HN -0.530 7.212 8.150 -0.680 0.000 0.431 123 S N -0.386 115.394 115.700 0.133 0.000 2.482 123 S HA 0.929 5.615 4.470 0.100 -0.156 0.303 123 S C -0.624 174.035 174.600 0.099 0.000 1.091 123 S CA -1.303 56.985 58.200 0.147 0.000 1.057 123 S CB 2.235 65.571 63.200 0.226 0.000 1.031 123 S HN -0.038 8.361 8.310 0.148 0.000 0.485 124 V N 0.000 119.980 119.914 0.111 0.000 2.409 124 V HA 0.000 4.172 4.120 0.087 0.000 0.244 124 V CA 0.000 62.364 62.300 0.106 0.000 1.235 124 V CB 0.000 31.853 31.823 0.049 0.000 1.184 124 V HN 0.000 8.271 8.190 0.136 0.000 0.556