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 1x6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGATL KQLDGIHVTI LHKEEGAGLG FSLAGGADLE NKVITVHRVF DATA SEQUENCE PNGLASQEGT IQKGNEVLSI NGKSLKGTTH HDALAILRQA REPRQAVIVT DATA SEQUENCE RKLTPEAMPD LNSSGPSSG 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 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -1.159 114.542 115.700 0.001 0.000 2.633 2 S HA 0.524 4.995 4.470 0.001 0.000 0.271 2 S C -1.990 172.611 174.600 0.001 0.000 1.112 2 S CA -0.354 57.846 58.200 0.001 0.000 0.828 2 S CB 1.231 64.432 63.200 0.001 0.000 1.086 2 S HN 1.037 9.348 8.310 0.001 0.000 0.461 3 S N 3.048 118.749 115.700 0.001 0.000 2.706 3 S HA 0.160 4.631 4.470 0.002 0.000 0.270 3 S C -0.074 174.527 174.600 0.002 0.000 1.163 3 S CA -0.209 57.992 58.200 0.001 0.000 1.042 3 S CB 1.285 64.486 63.200 0.001 0.000 1.079 3 S HN 0.283 8.594 8.310 0.001 0.000 0.474 4 G N 4.204 113.005 108.800 0.002 0.000 2.774 4 G HA2 -0.218 3.743 3.960 0.002 0.000 0.279 4 G HA3 -0.218 3.743 3.960 0.002 0.000 0.279 4 G C -1.233 173.668 174.900 0.002 0.000 1.372 4 G CA -0.242 44.859 45.100 0.002 0.000 0.913 4 G HN 0.264 8.556 8.290 0.002 0.000 0.562 5 S N -1.909 113.792 115.700 0.002 0.000 4.476 5 S HA -0.017 4.454 4.470 0.001 0.000 0.193 5 S C -0.817 173.784 174.600 0.001 0.000 1.131 5 S CA 0.119 58.320 58.200 0.001 0.000 1.198 5 S CB 0.594 63.795 63.200 0.001 0.000 1.566 5 S HN -0.011 8.300 8.310 0.002 0.000 0.507 6 S N -0.513 115.188 115.700 0.001 0.000 2.636 6 S HA 0.228 4.699 4.470 0.001 0.000 0.268 6 S C -1.671 172.930 174.600 0.002 0.000 1.159 6 S CA -0.200 58.001 58.200 0.001 0.000 0.815 6 S CB 1.190 64.391 63.200 0.001 0.000 1.130 6 S HN -0.227 8.084 8.310 0.002 0.000 0.471 7 G N 1.013 109.813 108.800 0.002 0.000 2.255 7 G HA2 -0.002 3.959 3.960 0.002 0.000 0.267 7 G HA3 -0.002 3.959 3.960 0.002 0.000 0.267 7 G C -0.921 173.980 174.900 0.001 0.000 1.177 7 G CA 0.369 45.470 45.100 0.002 0.000 1.027 7 G HN -0.003 8.288 8.290 0.001 0.000 0.437 8 A N 3.734 126.555 122.820 0.001 0.000 2.288 8 A HA 0.302 4.622 4.320 0.001 0.000 0.328 8 A C 0.646 178.230 177.584 0.001 0.000 1.123 8 A CA -0.834 51.203 52.037 0.001 0.000 0.861 8 A CB 1.449 20.450 19.000 0.001 0.000 1.272 8 A HN -0.120 8.031 8.150 0.002 0.000 0.490 9 T N 2.222 116.776 114.554 0.000 0.000 3.820 9 T HA 0.100 4.450 4.350 0.000 0.000 0.224 9 T C -1.253 173.447 174.700 -0.000 0.000 0.869 9 T CA 1.405 63.505 62.100 0.000 0.000 0.932 9 T CB -1.487 67.381 68.868 -0.000 0.000 1.259 9 T HN 0.079 8.319 8.240 0.000 0.000 0.676 10 L N 0.008 121.231 121.223 0.000 0.000 2.341 10 L HA 0.437 4.777 4.340 -0.001 0.000 0.254 10 L C -0.812 176.059 176.870 0.001 0.000 1.040 10 L CA -0.824 54.017 54.840 0.000 0.000 0.837 10 L CB 2.595 44.654 42.059 0.001 0.000 1.425 10 L HN -0.439 7.707 8.230 0.001 0.084 0.414 11 K N -1.088 119.313 120.400 0.001 0.000 2.755 11 K HA 0.161 4.483 4.320 0.004 0.000 0.214 11 K C 0.566 177.169 176.600 0.005 0.000 1.572 11 K CA 0.204 56.492 56.287 0.002 0.000 1.020 11 K CB 1.283 33.783 32.500 0.001 0.000 1.905 11 K HN -0.033 8.217 8.250 0.000 0.000 0.467 12 Q N 1.458 121.259 119.800 0.002 0.000 2.780 12 Q HA -0.124 4.222 4.340 0.009 0.000 0.234 12 Q C -1.150 174.853 176.000 0.006 0.000 1.355 12 Q CA -0.196 55.609 55.803 0.003 0.000 0.919 12 Q CB -1.425 27.310 28.738 -0.006 0.000 1.645 12 Q HN 0.047 8.316 8.270 -0.002 0.000 0.568 13 L N 3.333 124.562 121.223 0.009 0.000 2.477 13 L HA -0.153 4.190 4.340 0.006 0.000 0.272 13 L C 0.330 177.206 176.870 0.011 0.000 1.157 13 L CA 0.760 55.605 54.840 0.009 0.000 0.889 13 L CB -0.555 41.509 42.059 0.009 0.000 1.158 13 L HN -0.078 8.132 8.230 0.011 0.027 0.473 14 D N 3.622 124.026 120.400 0.008 0.000 10.877 14 D HA -0.210 4.433 4.640 0.006 0.000 0.363 14 D C -0.449 175.858 176.300 0.011 0.000 3.090 14 D CA 1.005 55.010 54.000 0.008 0.000 2.557 14 D CB 0.773 41.579 40.800 0.010 0.000 1.149 14 D HN -0.032 8.341 8.370 0.005 0.000 0.960 15 G N -1.131 107.675 108.800 0.010 0.000 4.294 15 G HA2 0.162 4.127 3.960 0.009 0.000 0.301 15 G HA3 0.162 4.125 3.960 0.005 0.000 0.301 15 G C -1.630 173.285 174.900 0.025 0.000 1.321 15 G CA -0.196 44.911 45.100 0.012 0.000 1.190 15 G HN 0.072 8.367 8.290 0.008 0.000 0.600 16 I N -0.140 120.453 120.570 0.038 0.000 2.404 16 I HA 0.441 4.637 4.170 0.044 0.000 0.293 16 I C -1.043 175.138 176.117 0.105 0.000 0.992 16 I CA -2.181 59.148 61.300 0.048 0.000 1.149 16 I CB 0.762 38.776 38.000 0.022 0.000 1.315 16 I HN -0.534 7.631 8.210 0.035 0.066 0.446 17 H N 8.149 127.204 119.070 -0.025 0.000 2.906 17 H HA 0.271 4.815 4.556 -0.021 0.000 0.324 17 H C -1.079 174.229 175.328 -0.035 0.000 0.973 17 H CA -0.934 55.098 56.048 -0.026 0.000 1.321 17 H CB 1.848 31.593 29.762 -0.027 0.000 1.535 17 H HN -0.153 8.190 8.280 0.105 0.000 0.518 18 V N 8.507 128.216 119.914 -0.342 0.000 2.715 18 V HA -0.084 3.923 4.120 -0.189 0.000 0.299 18 V C 0.054 175.893 176.094 -0.425 0.000 1.054 18 V CA 0.779 62.904 62.300 -0.292 0.000 1.077 18 V CB 0.384 32.094 31.823 -0.187 0.000 0.972 18 V HN 0.344 8.369 8.190 -0.275 0.000 0.484 19 T N 8.241 122.640 114.554 -0.258 0.000 2.833 19 T HA 0.178 4.381 4.350 -0.245 0.000 0.297 19 T C -1.600 172.992 174.700 -0.180 0.000 1.015 19 T CA -0.683 61.287 62.100 -0.216 0.000 0.963 19 T CB 0.911 69.676 68.868 -0.171 0.000 0.955 19 T HN -0.082 8.042 8.240 -0.193 0.000 0.449 20 I N 8.288 128.750 120.570 -0.180 0.000 2.291 20 I HA 0.240 4.427 4.170 -0.239 -0.160 0.292 20 I C -1.089 174.777 176.117 -0.418 0.000 1.064 20 I CA -2.056 59.084 61.300 -0.268 0.000 1.269 20 I CB -0.565 37.301 38.000 -0.223 0.000 1.418 20 I HN 0.461 8.582 8.210 -0.149 0.000 0.485 21 L N 8.290 129.303 121.223 -0.350 0.000 2.276 21 L HA 0.243 4.477 4.340 -0.176 0.000 0.286 21 L C -1.435 175.219 176.870 -0.361 0.000 1.061 21 L CA -1.713 52.971 54.840 -0.259 0.000 0.807 21 L CB 1.812 43.816 42.059 -0.092 0.000 1.177 21 L HN -0.020 8.057 8.230 -0.255 0.000 0.429 22 H N 5.640 124.715 119.070 0.008 0.000 2.661 22 H HA 0.508 5.178 4.556 0.009 -0.109 0.290 22 H C -0.911 174.427 175.328 0.016 0.000 1.082 22 H CA -0.880 55.174 56.048 0.010 0.000 1.234 22 H CB -0.189 29.577 29.762 0.006 0.000 1.387 22 H HN 0.305 8.641 8.280 0.094 0.000 0.476 23 K N 4.548 125.003 120.400 0.091 0.000 2.197 23 K HA 0.310 4.676 4.320 0.078 0.000 0.247 23 K C -2.529 174.104 176.600 0.055 0.000 1.077 23 K CA -2.549 53.780 56.287 0.069 0.000 0.882 23 K CB 2.766 35.298 32.500 0.054 0.000 1.396 23 K HN 0.633 8.804 8.250 0.058 0.113 0.482 24 E N -1.705 118.521 120.200 0.043 0.000 2.250 24 E HA 0.113 4.484 4.350 0.035 0.000 0.265 24 E C -0.851 175.765 176.600 0.026 0.000 1.033 24 E CA -1.807 54.613 56.400 0.033 0.000 0.888 24 E CB 2.031 31.748 29.700 0.029 0.000 1.151 24 E HN 0.249 8.635 8.360 0.044 0.000 0.412 25 E N 0.413 120.625 120.200 0.020 0.000 2.271 25 E HA -0.416 4.235 4.350 0.014 -0.292 0.255 25 E C 0.721 177.329 176.600 0.013 0.000 1.177 25 E CA 1.709 58.118 56.400 0.015 0.000 0.946 25 E CB -0.792 28.915 29.700 0.012 0.000 1.009 25 E HN 0.339 8.711 8.360 0.020 0.000 0.451 26 G N 4.306 113.114 108.800 0.012 0.000 2.165 26 G HA2 -0.335 3.630 3.960 0.007 0.000 0.226 26 G HA3 -0.335 3.631 3.960 0.009 0.000 0.226 26 G C -0.853 174.058 174.900 0.018 0.000 1.035 26 G CA 0.004 45.110 45.100 0.011 0.000 0.744 26 G HN 0.215 8.512 8.290 0.012 0.000 0.501 27 A N -0.754 122.081 122.820 0.025 0.000 2.169 27 A HA 0.235 4.575 4.320 0.032 0.000 0.210 27 A C -0.720 176.893 177.584 0.049 0.000 1.168 27 A CA -0.212 51.846 52.037 0.036 0.000 0.813 27 A CB 0.999 20.022 19.000 0.039 0.000 0.861 27 A HN -0.350 7.815 8.150 0.024 0.000 0.481 28 G N -2.072 106.752 108.800 0.041 0.000 2.721 28 G HA2 -0.209 3.762 3.960 0.018 0.000 0.686 28 G HA3 -0.209 3.800 3.960 0.081 0.000 0.686 28 G C -0.064 174.869 174.900 0.055 0.000 1.236 28 G CA -0.568 44.561 45.100 0.048 0.000 0.786 28 G HN -0.760 7.518 8.290 0.027 0.029 0.616 29 L N 1.557 122.795 121.223 0.024 0.000 2.068 29 L HA -0.155 4.248 4.340 0.105 0.000 0.204 29 L C 0.935 177.882 176.870 0.128 0.000 1.076 29 L CA 2.157 57.055 54.840 0.097 0.000 0.753 29 L CB 0.306 42.450 42.059 0.142 0.000 0.910 29 L HN 0.400 8.604 8.230 -0.043 0.000 0.439 30 G N -6.824 101.983 108.800 0.011 0.000 2.296 30 G HA2 -0.282 3.821 3.960 0.238 0.000 0.188 30 G HA3 -0.282 3.719 3.960 0.068 0.000 0.188 30 G C -1.584 172.858 174.900 -0.762 0.000 1.000 30 G CA 0.295 45.361 45.100 -0.056 0.000 0.672 30 G HN -0.117 8.113 8.290 -0.100 0.000 0.483 31 F N -3.522 115.942 119.950 -0.809 0.000 2.640 31 F HA 0.959 4.818 4.527 -1.265 -0.091 0.324 31 F C -2.724 172.733 175.800 -0.572 0.000 1.077 31 F CA -3.409 54.097 58.000 -0.823 0.000 0.965 31 F CB 3.107 41.887 39.000 -0.366 0.000 1.351 31 F HN -0.814 7.325 8.300 -0.182 0.052 0.487 32 S N -2.040 113.371 115.700 -0.482 0.000 2.638 32 S HA 0.349 4.448 4.470 -0.618 0.000 0.302 32 S C -0.856 173.663 174.600 -0.135 0.000 1.096 32 S CA -2.184 55.781 58.200 -0.391 0.000 0.953 32 S CB 2.075 65.165 63.200 -0.184 0.000 1.107 32 S HN 0.198 8.417 8.310 -0.151 0.000 0.503 33 L N 0.196 121.331 121.223 -0.147 0.000 2.399 33 L HA 0.405 4.912 4.340 0.110 -0.101 0.265 33 L C -1.019 175.927 176.870 0.127 0.000 1.089 33 L CA -0.644 54.195 54.840 -0.001 0.000 0.802 33 L CB 1.724 43.730 42.059 -0.088 0.000 1.180 33 L HN 0.110 8.197 8.230 -0.238 0.000 0.454 34 A N -1.852 121.082 122.820 0.190 0.000 2.539 34 A HA 0.404 5.063 4.320 0.565 0.000 0.296 34 A C -1.339 176.384 177.584 0.232 0.000 1.073 34 A CA -1.020 51.199 52.037 0.304 0.000 0.700 34 A CB 3.273 22.370 19.000 0.162 0.000 1.296 34 A HN 0.738 8.904 8.150 0.145 0.071 0.405 35 G N -0.356 108.617 108.800 0.289 0.000 2.757 35 G HA2 -0.316 3.876 3.960 0.094 0.000 0.638 35 G HA3 -0.316 3.691 3.960 0.116 0.023 0.638 35 G C -1.321 173.747 174.900 0.279 0.000 1.344 35 G CA -0.285 44.925 45.100 0.183 0.000 0.855 35 G HN 0.128 8.619 8.290 0.335 0.000 0.537 36 G N -3.406 105.485 108.800 0.152 0.000 2.428 36 G HA2 0.185 4.223 3.960 0.130 0.000 0.304 36 G HA3 0.185 4.254 3.960 0.181 0.000 0.304 36 G C -1.808 173.139 174.900 0.077 0.000 1.303 36 G CA 0.552 45.735 45.100 0.139 0.000 0.825 36 G HN -0.032 8.468 8.290 0.093 -0.154 0.484 37 A N -1.190 121.671 122.820 0.068 0.000 1.878 37 A HA -0.104 4.239 4.320 0.038 0.000 0.213 37 A C 0.486 178.092 177.584 0.036 0.000 1.192 37 A CA 2.355 54.419 52.037 0.045 0.000 0.619 37 A CB 0.054 19.078 19.000 0.040 0.000 0.837 37 A HN 0.126 8.324 8.150 0.080 0.000 0.446 38 D N -2.705 117.720 120.400 0.042 0.000 2.348 38 D HA -0.122 4.532 4.640 0.023 0.000 0.216 38 D C -0.309 176.001 176.300 0.017 0.000 0.970 38 D CA 0.994 55.011 54.000 0.029 0.000 0.889 38 D CB -0.170 40.651 40.800 0.035 0.000 0.912 38 D HN -0.015 8.389 8.370 0.058 0.000 0.524 39 L N -1.701 119.534 121.223 0.020 0.000 2.567 39 L HA 0.092 4.423 4.340 -0.015 0.000 0.238 39 L C 0.584 177.456 176.870 0.003 0.000 1.168 39 L CA -0.644 54.196 54.840 -0.001 0.000 0.817 39 L CB 0.848 42.900 42.059 -0.011 0.000 1.409 39 L HN -0.643 7.518 8.230 0.038 0.091 0.502 40 E N -2.440 117.757 120.200 -0.006 0.000 2.216 40 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 40 E C -0.499 176.103 176.600 0.004 0.000 0.988 40 E CA 1.567 57.965 56.400 -0.003 0.000 0.834 40 E CB 0.288 29.983 29.700 -0.009 0.000 0.772 40 E HN 0.244 8.594 8.360 -0.016 0.000 0.479 41 N N 0.128 118.833 118.700 0.008 0.000 2.589 41 N HA 0.124 4.871 4.740 0.011 0.000 0.232 41 N C -0.531 174.997 175.510 0.030 0.000 1.015 41 N CA -1.632 51.428 53.050 0.016 0.000 0.931 41 N CB -0.929 37.568 38.487 0.018 0.000 1.150 41 N HN -0.189 8.175 8.380 0.006 0.019 0.512 42 K N 3.329 123.744 120.400 0.024 0.000 2.032 42 K HA -0.272 4.261 4.320 0.033 -0.193 0.209 42 K C -0.209 176.411 176.600 0.034 0.000 1.048 42 K CA 1.884 58.188 56.287 0.029 0.000 0.927 42 K CB 0.185 32.698 32.500 0.021 0.000 0.712 42 K HN 0.087 8.348 8.250 0.018 0.000 0.441 43 V N -1.622 118.310 119.914 0.030 0.000 2.488 43 V HA -0.104 4.035 4.120 0.032 0.000 0.277 43 V C -0.762 175.358 176.094 0.043 0.000 1.046 43 V CA -0.559 61.760 62.300 0.031 0.000 0.986 43 V CB 0.735 32.572 31.823 0.023 0.000 0.989 43 V HN -0.531 7.674 8.190 0.024 0.000 0.475 44 I N 8.206 128.807 120.570 0.051 0.000 2.588 44 I HA 0.101 4.483 4.170 0.084 -0.161 0.283 44 I C 0.010 176.167 176.117 0.066 0.000 1.119 44 I CA 0.023 61.364 61.300 0.068 0.000 1.419 44 I CB 0.460 38.498 38.000 0.063 0.000 1.394 44 I HN 0.282 8.519 8.210 0.045 0.000 0.562 45 T N 5.528 120.128 114.554 0.077 0.000 2.910 45 T HA 0.414 4.932 4.350 0.060 -0.133 0.287 45 T C -0.749 174.019 174.700 0.114 0.000 1.050 45 T CA -2.748 59.394 62.100 0.070 0.000 1.011 45 T CB 2.643 71.535 68.868 0.040 0.000 1.195 45 T HN 0.951 9.116 8.240 0.091 0.129 0.540 46 V N 1.893 121.870 119.914 0.106 0.000 2.381 46 V HA -0.123 4.303 4.120 0.279 -0.138 0.257 46 V C 0.699 176.896 176.094 0.171 0.000 1.057 46 V CA 0.781 63.184 62.300 0.172 0.000 1.013 46 V CB -0.913 30.962 31.823 0.085 0.000 1.069 46 V HN -0.202 8.025 8.190 0.061 0.000 0.484 47 H N 10.657 129.791 119.070 0.106 0.000 2.251 47 H HA -0.262 4.346 4.556 0.087 0.000 0.294 47 H C -0.014 175.367 175.328 0.088 0.000 1.078 47 H CA 3.012 59.115 56.048 0.092 0.000 1.246 47 H CB 0.654 30.472 29.762 0.093 0.000 1.358 47 H HN 0.198 8.659 8.280 0.301 0.000 0.488 48 R N -6.422 114.275 120.500 0.328 0.000 2.710 48 R HA 0.188 4.650 4.340 0.203 0.000 0.270 48 R C -2.476 173.894 176.300 0.117 0.000 1.021 48 R CA -0.604 55.640 56.100 0.240 0.000 0.889 48 R CB 4.259 34.750 30.300 0.318 0.000 1.243 48 R HN -0.525 7.908 8.270 0.271 0.000 0.464 49 V N 3.493 123.474 119.914 0.112 0.000 2.305 49 V HA 0.231 4.292 4.120 -0.098 0.000 0.275 49 V C -1.206 174.986 176.094 0.162 0.000 1.020 49 V CA -0.559 61.762 62.300 0.035 0.000 0.811 49 V CB 0.307 32.145 31.823 0.024 0.000 1.031 49 V HN 0.320 8.596 8.190 0.144 0.000 0.439 50 F N 8.608 128.613 119.950 0.091 0.000 2.641 50 F HA -0.195 4.360 4.527 0.047 0.000 0.350 50 F C -0.292 175.538 175.800 0.050 0.000 1.120 50 F CA -1.216 56.818 58.000 0.057 0.000 1.348 50 F CB -1.397 37.632 39.000 0.048 0.000 1.005 50 F HN -0.095 7.966 8.300 -0.399 0.000 0.621 51 P HA -0.091 4.400 4.420 0.117 0.000 0.221 51 P C -0.897 176.475 177.300 0.118 0.000 1.155 51 P CA 1.119 64.298 63.100 0.131 0.000 0.812 51 P CB 0.756 32.508 31.700 0.086 0.000 0.801 52 N N -0.455 118.329 118.700 0.140 0.000 2.800 52 N HA 0.095 4.889 4.740 0.091 0.000 0.240 52 N C -1.006 174.602 175.510 0.163 0.000 1.096 52 N CA -0.326 52.792 53.050 0.114 0.000 0.877 52 N CB 0.349 38.879 38.487 0.072 0.000 1.138 52 N HN -0.186 8.294 8.380 0.167 0.000 0.509 53 G N -0.863 108.027 108.800 0.149 0.000 2.682 53 G HA2 0.456 4.510 3.960 0.157 0.000 0.303 53 G HA3 0.456 4.527 3.960 0.185 0.000 0.303 53 G C -1.166 173.791 174.900 0.094 0.000 1.341 53 G CA 0.018 45.209 45.100 0.152 0.000 0.784 53 G HN -0.486 7.874 8.290 0.118 0.000 0.497 54 L N 0.176 121.449 121.223 0.084 0.000 2.145 54 L HA -0.021 4.354 4.340 0.058 0.000 0.201 54 L C 1.548 178.433 176.870 0.025 0.000 1.075 54 L CA 2.354 57.229 54.840 0.058 0.000 0.773 54 L CB 0.086 42.182 42.059 0.061 0.000 0.936 54 L HN -0.130 8.159 8.230 0.099 0.000 0.451 55 A N -0.093 122.737 122.820 0.015 0.000 1.884 55 A HA -0.528 3.710 4.320 -0.136 0.000 0.219 55 A C 2.109 179.655 177.584 -0.063 0.000 1.197 55 A CA 3.620 55.607 52.037 -0.083 0.000 0.637 55 A CB -1.411 17.511 19.000 -0.130 0.000 0.827 55 A HN -0.316 7.872 8.150 0.064 0.000 0.450 56 S N -2.847 112.846 115.700 -0.012 0.000 2.356 56 S HA -0.416 4.046 4.470 -0.014 0.000 0.223 56 S C 2.039 176.645 174.600 0.011 0.000 1.032 56 S CA 2.636 60.840 58.200 0.006 0.000 1.005 56 S CB -0.411 62.816 63.200 0.045 0.000 0.867 56 S HN 0.100 8.419 8.310 0.015 0.000 0.449 57 Q N 0.698 120.512 119.800 0.024 0.000 2.062 57 Q HA -0.382 3.975 4.340 0.030 0.000 0.209 57 Q C 2.386 178.398 176.000 0.019 0.000 0.996 57 Q CA 2.958 58.777 55.803 0.028 0.000 0.859 57 Q CB 0.015 28.776 28.738 0.039 0.000 0.920 57 Q HN -0.638 7.586 8.270 0.034 0.066 0.415 58 E N -2.477 117.728 120.200 0.010 0.000 2.023 58 E HA -0.248 4.118 4.350 0.027 0.000 0.196 58 E C 1.195 177.798 176.600 0.005 0.000 1.003 58 E CA 1.298 57.703 56.400 0.009 0.000 0.809 58 E CB 0.648 30.341 29.700 -0.012 0.000 0.755 58 E HN -0.184 8.177 8.360 0.002 0.000 0.449 59 G N -4.553 104.238 108.800 -0.016 0.000 2.159 59 G HA2 -0.331 3.658 3.960 -0.020 0.000 0.227 59 G HA3 -0.331 3.626 3.960 -0.004 0.000 0.227 59 G C 0.190 175.076 174.900 -0.023 0.000 0.986 59 G CA 0.463 45.554 45.100 -0.016 0.000 0.651 59 G HN 0.093 8.362 8.290 -0.034 0.000 0.523 60 T N 0.110 114.644 114.554 -0.035 0.000 2.901 60 T HA -0.098 4.255 4.350 0.006 0.000 0.252 60 T C 0.477 175.121 174.700 -0.093 0.000 1.035 60 T CA 3.591 65.674 62.100 -0.029 0.000 1.142 60 T CB 0.661 69.527 68.868 -0.003 0.000 0.869 60 T HN -0.191 7.978 8.240 -0.046 0.044 0.442 61 I N 2.148 122.611 120.570 -0.179 0.000 2.260 61 I HA -0.102 3.931 4.170 -0.228 0.000 0.297 61 I C -1.640 174.365 176.117 -0.187 0.000 1.143 61 I CA -0.170 60.964 61.300 -0.277 0.000 1.271 61 I CB -1.546 36.092 38.000 -0.604 0.000 1.461 61 I HN -0.189 7.907 8.210 -0.189 0.000 0.530 62 Q N 6.515 126.252 119.800 -0.106 0.000 2.293 62 Q HA 0.224 4.534 4.340 -0.049 0.000 0.261 62 Q C -0.764 175.220 176.000 -0.027 0.000 0.960 62 Q CA -1.850 53.922 55.803 -0.052 0.000 0.882 62 Q CB 2.931 31.650 28.738 -0.030 0.000 1.275 62 Q HN -0.314 7.901 8.270 -0.093 0.000 0.445 63 K N 4.771 125.173 120.400 0.004 0.000 2.548 63 K HA -0.584 3.933 4.320 0.051 -0.166 0.277 63 K C 0.591 177.199 176.600 0.013 0.000 1.001 63 K CA 2.005 58.311 56.287 0.032 0.000 1.102 63 K CB -0.742 31.791 32.500 0.056 0.000 0.848 63 K HN 0.729 8.986 8.250 0.011 0.000 0.487 64 G N 5.880 114.689 108.800 0.014 0.000 2.279 64 G HA2 -0.383 3.576 3.960 -0.003 0.000 0.223 64 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.223 64 G C -0.159 174.742 174.900 0.000 0.000 1.015 64 G CA -0.372 44.729 45.100 0.002 0.000 0.621 64 G HN 0.396 8.703 8.290 0.029 0.000 0.506 65 N N 1.989 120.685 118.700 -0.006 0.000 2.237 65 N HA -0.255 4.476 4.740 -0.014 0.000 0.222 65 N C -1.457 174.051 175.510 -0.003 0.000 1.311 65 N CA 1.951 54.991 53.050 -0.016 0.000 0.880 65 N CB 1.125 39.586 38.487 -0.044 0.000 1.106 65 N HN 0.101 8.278 8.380 -0.010 0.197 0.435 66 E N 0.786 120.983 120.200 -0.005 0.000 2.134 66 E HA 0.111 4.470 4.350 0.015 0.000 0.278 66 E C -1.587 175.016 176.600 0.005 0.000 0.959 66 E CA -0.815 55.589 56.400 0.006 0.000 0.783 66 E CB 0.996 30.699 29.700 0.005 0.000 1.095 66 E HN 0.334 8.687 8.360 -0.012 0.000 0.399 67 V N 7.380 127.309 119.914 0.024 0.000 2.322 67 V HA -0.085 4.042 4.120 0.012 0.000 0.258 67 V C -0.799 175.312 176.094 0.027 0.000 1.074 67 V CA -0.835 61.484 62.300 0.032 0.000 0.909 67 V CB -1.624 30.247 31.823 0.080 0.000 1.090 67 V HN 0.627 8.739 8.190 0.036 0.100 0.486 68 L N 5.994 127.225 121.223 0.013 0.000 2.044 68 L HA -0.121 4.228 4.340 0.014 0.000 0.205 68 L C 0.091 176.969 176.870 0.014 0.000 1.075 68 L CA 2.722 57.568 54.840 0.011 0.000 0.747 68 L CB 0.412 42.473 42.059 0.004 0.000 0.903 68 L HN 0.460 8.692 8.230 0.004 0.000 0.435 69 S N -5.452 110.256 115.700 0.013 0.000 2.596 69 S HA 0.361 4.915 4.470 0.019 -0.073 0.270 69 S C -1.984 172.630 174.600 0.023 0.000 1.155 69 S CA -0.747 57.462 58.200 0.015 0.000 0.827 69 S CB 2.965 66.168 63.200 0.005 0.000 1.130 69 S HN -0.869 7.446 8.310 0.009 0.000 0.467 70 I N -0.058 120.528 120.570 0.026 0.000 2.534 70 I HA 0.388 4.766 4.170 0.040 -0.184 0.286 70 I C -0.016 176.112 176.117 0.018 0.000 1.094 70 I CA -0.305 61.018 61.300 0.039 0.000 1.055 70 I CB 3.447 41.490 38.000 0.071 0.000 1.225 70 I HN -0.022 8.199 8.210 0.019 0.000 0.435 71 N N 8.213 126.918 118.700 0.009 0.000 2.967 71 N HA -0.351 4.384 4.740 -0.008 0.000 0.241 71 N C -0.152 175.355 175.510 -0.006 0.000 0.983 71 N CA 1.567 54.615 53.050 -0.002 0.000 0.918 71 N CB -0.029 38.458 38.487 0.000 0.000 1.109 71 N HN 1.395 9.643 8.380 0.006 0.136 0.567 72 G N -3.883 104.913 108.800 -0.006 0.000 2.175 72 G HA2 -0.460 3.495 3.960 -0.009 0.000 0.244 72 G HA3 -0.460 3.495 3.960 -0.008 0.000 0.244 72 G C -1.598 173.300 174.900 -0.002 0.000 0.982 72 G CA -0.130 44.966 45.100 -0.007 0.000 0.641 72 G HN 0.173 8.414 8.290 -0.004 0.047 0.527 73 K N 1.970 122.370 120.400 0.001 0.000 2.264 73 K HA 0.147 4.468 4.320 0.002 0.000 0.277 73 K C -0.940 175.663 176.600 0.006 0.000 1.067 73 K CA -1.011 55.277 56.287 0.003 0.000 0.900 73 K CB 0.490 32.992 32.500 0.003 0.000 1.124 73 K HN -0.687 7.391 8.250 0.003 0.173 0.469 74 S N 6.298 122.001 115.700 0.005 0.000 2.580 74 S HA 0.054 4.653 4.470 0.009 -0.124 0.274 74 S C 0.102 174.708 174.600 0.010 0.000 1.329 74 S CA 0.322 58.527 58.200 0.008 0.000 1.036 74 S CB 0.889 64.092 63.200 0.006 0.000 0.919 74 S HN 0.387 8.699 8.310 0.004 0.000 0.515 75 L N 3.803 125.034 121.223 0.014 0.000 2.363 75 L HA -0.012 4.338 4.340 0.016 0.000 0.286 75 L C 0.771 177.650 176.870 0.015 0.000 1.106 75 L CA -0.218 54.632 54.840 0.017 0.000 0.859 75 L CB -1.322 40.750 42.059 0.022 0.000 1.223 75 L HN -0.325 7.913 8.230 0.014 0.000 0.446 76 K N 3.255 123.663 120.400 0.014 0.000 2.476 76 K HA 0.044 4.370 4.320 0.011 0.000 0.196 76 K C 0.080 176.689 176.600 0.015 0.000 1.025 76 K CA -0.147 56.147 56.287 0.012 0.000 1.138 76 K CB 0.137 32.643 32.500 0.009 0.000 0.860 76 K HN 0.072 8.329 8.250 0.013 0.000 0.515 77 G N -1.116 107.696 108.800 0.019 0.000 2.157 77 G HA2 -0.154 3.821 3.960 0.025 0.000 0.118 77 G HA3 -0.154 3.818 3.960 0.020 0.000 0.118 77 G C -0.588 174.330 174.900 0.028 0.000 1.032 77 G CA -0.685 44.429 45.100 0.023 0.000 0.697 77 G HN -0.042 8.161 8.290 0.020 0.099 0.495 78 T N 1.465 116.036 114.554 0.029 0.000 2.946 78 T HA -0.056 4.312 4.350 0.030 0.000 0.311 78 T C 0.583 175.314 174.700 0.051 0.000 1.063 78 T CA -0.078 62.042 62.100 0.033 0.000 1.139 78 T CB 0.437 69.320 68.868 0.026 0.000 0.994 78 T HN -0.359 7.896 8.240 0.025 0.000 0.547 79 T N 0.012 114.603 114.554 0.062 0.000 2.750 79 T HA -0.141 4.341 4.350 0.094 -0.076 0.351 79 T C 0.860 175.638 174.700 0.131 0.000 1.082 79 T CA 0.194 62.352 62.100 0.097 0.000 1.022 79 T CB 0.822 69.749 68.868 0.098 0.000 1.249 79 T HN -0.151 8.121 8.240 0.053 0.000 0.520 80 H N -0.048 119.060 119.070 0.064 0.000 2.343 80 H HA -0.065 4.666 4.556 0.045 -0.147 0.303 80 H C 2.579 177.946 175.328 0.064 0.000 1.068 80 H CA 3.991 60.072 56.048 0.056 0.000 1.359 80 H CB 0.182 29.973 29.762 0.048 0.000 1.402 80 H HN 0.328 8.760 8.280 0.254 0.000 0.515 81 H N -0.940 118.151 119.070 0.036 0.000 2.268 81 H HA -0.261 4.249 4.556 -0.076 0.000 0.304 81 H C 2.398 177.697 175.328 -0.049 0.000 1.064 81 H CA 3.856 59.889 56.048 -0.026 0.000 1.316 81 H CB 0.226 30.000 29.762 0.021 0.000 1.386 81 H HN 0.109 8.565 8.280 0.293 0.000 0.496 82 D N -1.305 119.199 120.400 0.174 0.000 2.244 82 D HA -0.422 4.262 4.640 0.073 0.000 0.197 82 D C 1.900 178.224 176.300 0.039 0.000 1.006 82 D CA 3.471 57.518 54.000 0.078 0.000 0.888 82 D CB -0.725 40.102 40.800 0.045 0.000 0.912 82 D HN -0.277 8.195 8.370 0.171 0.000 0.452 83 A N -1.199 121.626 122.820 0.008 0.000 1.861 83 A HA -0.089 4.219 4.320 -0.019 0.000 0.212 83 A C 1.860 179.387 177.584 -0.094 0.000 1.199 83 A CA 2.738 54.750 52.037 -0.042 0.000 0.613 83 A CB -0.319 18.649 19.000 -0.053 0.000 0.846 83 A HN -0.716 7.315 8.150 0.018 0.130 0.446 84 L N -0.975 120.143 121.223 -0.174 0.000 2.021 84 L HA -0.560 3.632 4.340 -0.246 0.000 0.215 84 L C 2.586 179.381 176.870 -0.125 0.000 1.074 84 L CA 3.699 58.404 54.840 -0.225 0.000 0.760 84 L CB -0.440 41.404 42.059 -0.360 0.000 0.889 84 L HN 0.064 7.997 8.230 -0.217 0.167 0.433 85 A N -1.396 121.410 122.820 -0.023 0.000 1.851 85 A HA -0.354 3.971 4.320 0.009 0.000 0.216 85 A C 1.921 179.496 177.584 -0.015 0.000 1.195 85 A CA 3.018 55.070 52.037 0.025 0.000 0.622 85 A CB -0.817 18.254 19.000 0.118 0.000 0.831 85 A HN 0.457 8.519 8.150 0.042 0.113 0.444 86 I N -1.069 119.494 120.570 -0.012 0.000 2.236 86 I HA -0.485 3.678 4.170 -0.011 0.000 0.249 86 I C 1.785 177.877 176.117 -0.041 0.000 1.102 86 I CA 3.865 65.153 61.300 -0.019 0.000 1.365 86 I CB 0.123 38.116 38.000 -0.011 0.000 1.051 86 I HN -0.584 7.627 8.210 0.002 0.000 0.420 87 L N -1.526 119.651 121.223 -0.076 0.000 2.109 87 L HA -0.221 4.062 4.340 -0.095 0.000 0.207 87 L C 1.352 178.148 176.870 -0.124 0.000 1.086 87 L CA 3.395 58.160 54.840 -0.125 0.000 0.760 87 L CB -0.783 41.148 42.059 -0.213 0.000 0.910 87 L HN 0.336 8.301 8.230 -0.084 0.214 0.437 88 R N -3.430 117.011 120.500 -0.097 0.000 2.280 88 R HA -0.273 4.012 4.340 -0.092 0.000 0.207 88 R C 1.439 177.713 176.300 -0.043 0.000 1.043 88 R CA 1.842 57.898 56.100 -0.073 0.000 1.006 88 R CB -0.093 30.176 30.300 -0.053 0.000 0.885 88 R HN -0.078 8.010 8.270 -0.087 0.129 0.467 89 Q N -3.421 116.357 119.800 -0.036 0.000 2.339 89 Q HA 0.002 4.332 4.340 -0.017 0.000 0.205 89 Q C 1.923 177.911 176.000 -0.020 0.000 0.925 89 Q CA 1.751 57.541 55.803 -0.021 0.000 0.898 89 Q CB 0.766 29.496 28.738 -0.014 0.000 1.013 89 Q HN -0.461 7.596 8.270 -0.041 0.188 0.504 90 A N -0.662 122.142 122.820 -0.026 0.000 2.209 90 A HA -0.161 4.153 4.320 -0.009 0.000 0.212 90 A C -0.158 177.418 177.584 -0.014 0.000 1.158 90 A CA 2.001 54.029 52.037 -0.015 0.000 0.742 90 A CB -0.377 18.619 19.000 -0.007 0.000 0.790 90 A HN -0.460 7.561 8.150 -0.038 0.106 0.472 91 R N -5.778 114.707 120.500 -0.025 0.000 2.312 91 R HA -0.054 4.282 4.340 -0.007 0.000 0.205 91 R C 0.897 177.193 176.300 -0.007 0.000 0.904 91 R CA 1.196 57.285 56.100 -0.018 0.000 1.052 91 R CB -0.033 30.247 30.300 -0.035 0.000 1.014 91 R HN -0.502 7.578 8.270 -0.035 0.169 0.503 92 E N -0.054 120.141 120.200 -0.008 0.000 2.077 92 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 92 E C -1.020 175.581 176.600 0.001 0.000 0.989 92 E CA 3.133 59.531 56.400 -0.003 0.000 0.800 92 E CB -1.927 27.771 29.700 -0.004 0.000 0.746 92 E HN -0.395 7.779 8.360 -0.013 0.179 0.452 93 P HA 0.124 4.547 4.420 0.005 0.000 0.286 93 P C -0.104 177.201 177.300 0.008 0.000 1.293 93 P CA -0.676 62.426 63.100 0.003 0.000 0.770 93 P CB 0.629 32.329 31.700 -0.001 0.000 1.206 94 R N -3.957 116.550 120.500 0.012 0.000 2.223 94 R HA -0.123 4.267 4.340 0.024 -0.036 0.198 94 R C -0.447 175.860 176.300 0.013 0.000 0.984 94 R CA 2.491 58.605 56.100 0.022 0.000 1.018 94 R CB 0.734 31.054 30.300 0.034 0.000 0.945 94 R HN 0.429 8.706 8.270 0.011 0.000 0.479 95 Q N -2.314 117.481 119.800 -0.009 0.000 2.387 95 Q HA 0.947 5.485 4.340 -0.086 -0.250 0.273 95 Q C -1.783 174.186 176.000 -0.052 0.000 1.089 95 Q CA -2.256 53.513 55.803 -0.057 0.000 0.824 95 Q CB 3.595 32.294 28.738 -0.066 0.000 1.367 95 Q HN -0.566 7.678 8.270 -0.004 0.024 0.443 96 A N 3.035 125.808 122.820 -0.078 0.000 2.449 96 A HA 0.328 4.632 4.320 -0.026 0.000 0.302 96 A C -3.042 174.503 177.584 -0.066 0.000 1.048 96 A CA -0.782 51.231 52.037 -0.040 0.000 0.708 96 A CB 3.081 22.088 19.000 0.011 0.000 1.274 96 A HN 0.202 8.271 8.150 -0.135 0.000 0.410 97 V N 2.973 122.862 119.914 -0.042 0.000 2.378 97 V HA 0.377 4.594 4.120 -0.088 -0.150 0.288 97 V C -1.657 174.416 176.094 -0.036 0.000 1.016 97 V CA -1.017 61.249 62.300 -0.057 0.000 0.840 97 V CB 2.163 33.955 31.823 -0.052 0.000 0.994 97 V HN 0.356 8.533 8.190 -0.021 0.000 0.431 98 I N 8.913 129.446 120.570 -0.063 0.000 2.466 98 I HA 0.437 4.777 4.170 -0.016 -0.179 0.289 98 I C -1.282 174.788 176.117 -0.078 0.000 1.026 98 I CA -1.098 60.169 61.300 -0.055 0.000 1.078 98 I CB 3.065 41.014 38.000 -0.085 0.000 1.249 98 I HN -0.242 7.910 8.210 -0.096 0.000 0.429 99 V N 9.236 129.120 119.914 -0.049 0.000 2.333 99 V HA 0.264 4.347 4.120 -0.063 0.000 0.274 99 V C -1.041 175.032 176.094 -0.036 0.000 1.028 99 V CA -1.911 60.362 62.300 -0.046 0.000 0.851 99 V CB -0.355 31.451 31.823 -0.029 0.000 1.000 99 V HN 0.089 8.263 8.190 -0.027 0.000 0.456 100 T N 4.501 119.031 114.554 -0.040 0.000 2.906 100 T HA 0.685 5.198 4.350 -0.021 -0.176 0.295 100 T C -0.773 173.922 174.700 -0.007 0.000 1.075 100 T CA -2.746 59.336 62.100 -0.030 0.000 1.005 100 T CB 3.100 71.932 68.868 -0.061 0.000 1.136 100 T HN 0.008 8.221 8.240 -0.045 0.000 0.498 101 R N -0.950 119.547 120.500 -0.005 0.000 2.720 101 R HA 0.531 5.009 4.340 0.014 -0.130 0.272 101 R C 0.050 176.350 176.300 -0.000 0.000 0.991 101 R CA -1.679 54.424 56.100 0.004 0.000 1.010 101 R CB 2.037 32.339 30.300 0.002 0.000 1.141 101 R HN 0.091 8.356 8.270 -0.009 0.000 0.494 102 K N 2.078 122.478 120.400 0.001 0.000 2.278 102 K HA -0.070 4.245 4.320 -0.009 0.000 0.289 102 K C -0.383 176.212 176.600 -0.008 0.000 1.080 102 K CA -0.148 56.135 56.287 -0.007 0.000 0.934 102 K CB -0.975 31.517 32.500 -0.013 0.000 1.093 102 K HN 0.005 8.258 8.250 0.004 0.000 0.459 103 L N 1.979 123.197 121.223 -0.009 0.000 2.313 103 L HA 0.371 4.707 4.340 -0.007 0.000 0.268 103 L C -0.024 176.841 176.870 -0.009 0.000 1.010 103 L CA -1.444 53.391 54.840 -0.008 0.000 0.814 103 L CB 1.895 43.950 42.059 -0.007 0.000 1.304 103 L HN -0.198 8.025 8.230 -0.011 0.000 0.441 104 T N -1.601 112.949 114.554 -0.007 0.000 2.945 104 T HA 0.333 4.678 4.350 -0.007 0.000 0.286 104 T C -0.734 173.963 174.700 -0.005 0.000 1.025 104 T CA -2.989 59.107 62.100 -0.007 0.000 1.039 104 T CB 1.012 69.876 68.868 -0.006 0.000 1.068 104 T HN -0.268 7.968 8.240 -0.006 0.000 0.497 105 P HA 0.086 4.504 4.420 -0.003 0.000 0.213 105 P C -0.381 176.917 177.300 -0.003 0.000 1.176 105 P CA 0.447 63.546 63.100 -0.003 0.000 0.894 105 P CB 0.328 32.027 31.700 -0.001 0.000 0.771 106 E N -1.300 118.899 120.200 -0.003 0.000 2.304 106 E HA 0.100 4.448 4.350 -0.003 0.000 0.277 106 E C -1.406 175.192 176.600 -0.003 0.000 0.898 106 E CA -0.169 56.230 56.400 -0.003 0.000 0.764 106 E CB 1.439 31.137 29.700 -0.002 0.000 1.216 106 E HN -0.329 8.029 8.360 -0.003 0.000 0.419 107 A N 2.743 125.561 122.820 -0.003 0.000 2.018 107 A HA -0.225 4.093 4.320 -0.003 0.000 0.263 107 A C -0.224 177.358 177.584 -0.004 0.000 1.361 107 A CA 0.540 52.575 52.037 -0.003 0.000 0.737 107 A CB -1.385 17.614 19.000 -0.003 0.000 1.189 107 A HN 0.404 8.552 8.150 -0.003 0.000 0.304 108 M N -0.233 119.365 119.600 -0.004 0.000 2.286 108 M HA 0.034 4.511 4.480 -0.005 0.000 0.365 108 M C -1.436 174.861 176.300 -0.005 0.000 1.443 108 M CA -0.627 54.670 55.300 -0.005 0.000 0.951 108 M CB -0.505 32.092 32.600 -0.005 0.000 1.961 108 M HN -0.005 8.282 8.290 -0.004 0.000 0.468 109 P HA 0.223 4.640 4.420 -0.005 0.000 0.277 109 P C -1.694 175.603 177.300 -0.006 0.000 1.271 109 P CA -0.944 62.153 63.100 -0.005 0.000 0.795 109 P CB 0.872 32.569 31.700 -0.006 0.000 1.101 110 D N -0.635 119.762 120.400 -0.006 0.000 2.428 110 D HA 0.061 4.697 4.640 -0.007 0.000 0.221 110 D C -0.044 176.251 176.300 -0.008 0.000 1.123 110 D CA -0.684 53.312 54.000 -0.006 0.000 0.869 110 D CB -1.019 39.778 40.800 -0.005 0.000 1.032 110 D HN 0.168 8.535 8.370 -0.005 0.000 0.506 111 L N 3.704 124.921 121.223 -0.009 0.000 2.727 111 L HA 0.089 4.423 4.340 -0.010 0.000 0.237 111 L C -0.552 176.312 176.870 -0.011 0.000 1.370 111 L CA -0.324 54.510 54.840 -0.011 0.000 1.248 111 L CB -1.649 40.402 42.059 -0.014 0.000 1.556 111 L HN 0.229 8.453 8.230 -0.009 0.000 0.420 112 N N 0.154 118.849 118.700 -0.009 0.000 4.409 112 N HA 0.114 4.849 4.740 -0.009 0.000 0.208 112 N C -2.217 173.289 175.510 -0.007 0.000 1.233 112 N CA -0.087 52.958 53.050 -0.008 0.000 0.881 112 N CB 1.608 40.090 38.487 -0.008 0.000 1.507 112 N HN -0.352 7.951 8.380 -0.008 0.072 0.511 113 S N -0.879 114.817 115.700 -0.006 0.000 2.586 113 S HA 0.187 4.654 4.470 -0.005 0.000 0.277 113 S C -2.010 172.587 174.600 -0.005 0.000 1.131 113 S CA -0.572 57.625 58.200 -0.005 0.000 0.848 113 S CB 1.684 64.881 63.200 -0.005 0.000 1.091 113 S HN -0.060 8.246 8.310 -0.006 0.000 0.453 114 S N 3.431 119.128 115.700 -0.004 0.000 3.106 114 S HA -0.032 4.436 4.470 -0.004 0.000 0.363 114 S C -0.088 174.510 174.600 -0.004 0.000 1.191 114 S CA 0.635 58.833 58.200 -0.004 0.000 1.191 114 S CB -0.024 63.175 63.200 -0.003 0.000 0.884 114 S HN -0.156 8.152 8.310 -0.004 0.000 0.526 115 G N 2.755 111.552 108.800 -0.004 0.000 2.975 115 G HA2 0.626 4.584 3.960 -0.004 0.000 0.291 115 G HA3 0.626 4.583 3.960 -0.005 0.000 0.291 115 G C -2.510 172.388 174.900 -0.004 0.000 1.334 115 G CA -1.145 43.953 45.100 -0.004 0.000 0.843 115 G HN 0.305 8.592 8.290 -0.004 0.000 0.548 116 P HA 0.395 4.813 4.420 -0.003 0.000 0.289 116 P C -1.046 176.251 177.300 -0.004 0.000 1.299 116 P CA -0.483 62.614 63.100 -0.004 0.000 0.766 116 P CB 1.213 32.910 31.700 -0.004 0.000 1.226 117 S N -1.740 113.958 115.700 -0.004 0.000 2.715 117 S HA 0.697 5.164 4.470 -0.004 0.000 0.307 117 S C -1.018 173.580 174.600 -0.004 0.000 1.119 117 S CA -0.745 57.453 58.200 -0.004 0.000 0.937 117 S CB 2.155 65.353 63.200 -0.003 0.000 1.150 117 S HN 0.102 8.410 8.310 -0.003 0.000 0.521 118 S N -1.086 114.611 115.700 -0.004 0.000 2.618 118 S HA 0.838 5.305 4.470 -0.004 0.000 0.277 118 S C -1.497 173.101 174.600 -0.004 0.000 1.138 118 S CA -0.350 57.847 58.200 -0.004 0.000 0.844 118 S CB 1.665 64.862 63.200 -0.005 0.000 1.127 118 S HN 0.798 9.106 8.310 -0.004 0.000 0.474 119 G N 0.000 108.798 108.800 -0.003 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 119 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 119 G HN 0.000 8.288 8.290 -0.003 0.000 0.925