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 2coe_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGA LMASSPQDIK FQDLVVFILE KKMGTTRRAL LMELARRKGF DATA SEQUENCE RVENELSDSV THIVAENNSG SDVLEWLQAQ KVQVSSQPEL LDVSWLIECI DATA SEQUENCE GAGKPVEMTG KHQLSGPSSG 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 0.062 115.763 115.700 0.001 0.000 2.597 2 S HA 0.748 5.219 4.470 0.001 0.000 0.274 2 S C -1.036 173.565 174.600 0.001 0.000 1.132 2 S CA -0.587 57.614 58.200 0.001 0.000 0.835 2 S CB 1.481 64.682 63.200 0.001 0.000 1.092 2 S HN 0.599 8.910 8.310 0.001 0.000 0.457 3 S N -0.449 115.252 115.700 0.001 0.000 2.595 3 S HA 0.778 5.249 4.470 0.001 0.000 0.270 3 S C -1.842 172.759 174.600 0.001 0.000 1.145 3 S CA -0.675 57.526 58.200 0.001 0.000 0.825 3 S CB 1.687 64.887 63.200 0.001 0.000 1.107 3 S HN 0.909 9.220 8.310 0.001 0.000 0.461 4 G N 0.535 109.336 108.800 0.001 0.000 2.313 4 G HA2 0.337 4.298 3.960 0.001 0.000 0.296 4 G HA3 0.337 4.298 3.960 0.001 0.000 0.296 4 G C -1.985 172.916 174.900 0.001 0.000 1.356 4 G CA -0.364 44.736 45.100 0.001 0.000 0.833 4 G HN 0.591 8.882 8.290 0.001 0.000 0.552 5 S N -1.015 114.685 115.700 0.001 0.000 3.916 5 S HA 0.028 4.498 4.470 0.000 0.000 0.231 5 S C -0.024 174.576 174.600 0.000 0.000 1.161 5 S CA 0.025 58.225 58.200 0.000 0.000 0.938 5 S CB 1.028 64.229 63.200 0.000 0.000 1.170 5 S HN 0.185 8.496 8.310 0.001 0.000 0.508 6 S N 0.440 116.140 115.700 0.000 0.000 3.657 6 S HA -0.101 4.370 4.470 0.001 0.000 0.793 6 S C -1.553 173.047 174.600 -0.000 0.000 1.375 6 S CA -0.171 58.029 58.200 0.000 0.000 1.212 6 S CB 0.450 63.650 63.200 0.001 0.000 0.468 6 S HN -0.401 7.909 8.310 0.001 0.000 0.550 7 G N 0.697 109.497 108.800 -0.000 0.000 2.695 7 G HA2 0.624 4.583 3.960 -0.001 0.000 0.290 7 G HA3 0.624 4.583 3.960 -0.001 0.000 0.290 7 G C -2.093 172.807 174.900 -0.001 0.000 1.410 7 G CA -0.277 44.822 45.100 -0.001 0.000 0.844 7 G HN 0.393 8.683 8.290 0.000 0.000 0.478 8 T N -1.464 113.089 114.554 -0.002 0.000 2.804 8 T HA 0.230 4.579 4.350 -0.002 0.000 0.290 8 T C -0.600 174.098 174.700 -0.003 0.000 1.099 8 T CA -1.160 60.939 62.100 -0.002 0.000 1.011 8 T CB 1.443 70.310 68.868 -0.002 0.000 1.291 8 T HN -0.046 8.193 8.240 -0.002 0.000 0.523 9 G N -1.118 107.680 108.800 -0.004 0.000 2.384 9 G HA2 0.637 4.594 3.960 -0.005 0.000 0.300 9 G HA3 0.637 4.594 3.960 -0.005 0.000 0.300 9 G C -2.649 172.247 174.900 -0.006 0.000 1.582 9 G CA -0.203 44.893 45.100 -0.005 0.000 0.875 9 G HN 0.682 8.970 8.290 -0.004 0.000 0.628 10 A N 0.812 123.627 122.820 -0.008 0.000 2.577 10 A HA 0.311 4.625 4.320 -0.010 0.000 0.297 10 A C -2.051 175.526 177.584 -0.012 0.000 1.060 10 A CA 0.483 52.514 52.037 -0.010 0.000 0.697 10 A CB 1.405 20.399 19.000 -0.011 0.000 1.281 10 A HN 0.169 8.315 8.150 -0.008 0.000 0.402 11 L N 0.729 121.943 121.223 -0.014 0.000 2.676 11 L HA 0.278 4.609 4.340 -0.016 0.000 0.262 11 L C -1.074 175.784 176.870 -0.019 0.000 0.932 11 L CA 0.440 55.271 54.840 -0.016 0.000 0.932 11 L CB 1.613 43.664 42.059 -0.013 0.000 1.355 11 L HN 0.056 8.278 8.230 -0.014 0.000 0.421 12 M N 1.788 121.374 119.600 -0.023 0.000 3.069 12 M HA 0.190 4.655 4.480 -0.026 0.000 0.274 12 M C -1.520 174.761 176.300 -0.032 0.000 1.146 12 M CA 0.534 55.817 55.300 -0.028 0.000 0.807 12 M CB 2.751 35.332 32.600 -0.031 0.000 1.621 12 M HN 0.023 8.300 8.290 -0.022 0.000 0.521 13 A N 2.364 125.161 122.820 -0.038 0.000 2.899 13 A HA 0.011 4.309 4.320 -0.036 0.000 0.287 13 A C -0.020 177.534 177.584 -0.050 0.000 1.715 13 A CA 0.161 52.173 52.037 -0.042 0.000 1.393 13 A CB -1.680 17.292 19.000 -0.046 0.000 1.070 13 A HN 0.235 8.361 8.150 -0.040 0.000 0.587 14 S N 1.936 117.610 115.700 -0.043 0.000 3.275 14 S HA -0.330 4.117 4.470 -0.038 0.000 0.385 14 S C -1.339 173.226 174.600 -0.058 0.000 0.887 14 S CA 1.164 59.336 58.200 -0.046 0.000 1.346 14 S CB -1.393 61.779 63.200 -0.046 0.000 0.955 14 S HN -0.031 8.239 8.310 -0.036 0.018 0.587 15 S N 1.682 117.351 115.700 -0.052 0.000 2.888 15 S HA 0.277 4.710 4.470 -0.062 0.000 0.145 15 S C -2.009 172.565 174.600 -0.045 0.000 0.705 15 S CA -0.901 57.264 58.200 -0.060 0.000 0.891 15 S CB 0.790 63.941 63.200 -0.080 0.000 1.592 15 S HN 0.139 8.424 8.310 -0.043 0.000 0.514 16 P HA 0.035 4.441 4.420 -0.024 0.000 0.218 16 P C -1.049 176.238 177.300 -0.023 0.000 1.152 16 P CA 0.972 64.057 63.100 -0.026 0.000 0.826 16 P CB 0.296 31.984 31.700 -0.021 0.000 0.790 17 Q N -4.683 115.102 119.800 -0.026 0.000 3.551 17 Q HA 0.018 4.346 4.340 -0.020 0.000 0.188 17 Q C -2.092 173.895 176.000 -0.022 0.000 0.665 17 Q CA -0.182 55.609 55.803 -0.020 0.000 0.956 17 Q CB -0.357 28.375 28.738 -0.010 0.000 1.544 17 Q HN -0.494 7.757 8.270 -0.031 0.000 0.373 18 D N 1.759 122.136 120.400 -0.038 0.000 2.358 18 D HA 0.236 4.860 4.640 -0.026 0.000 0.253 18 D C -1.079 175.178 176.300 -0.071 0.000 1.288 18 D CA 0.023 53.997 54.000 -0.044 0.000 0.950 18 D CB 1.321 42.092 40.800 -0.050 0.000 1.197 18 D HN 0.175 8.515 8.370 -0.049 0.000 0.550 19 I N 3.019 123.560 120.570 -0.048 0.000 2.919 19 I HA -0.413 3.708 4.170 -0.082 0.000 0.299 19 I C 0.728 176.754 176.117 -0.152 0.000 1.221 19 I CA 0.982 62.243 61.300 -0.065 0.000 1.424 19 I CB -0.056 37.954 38.000 0.015 0.000 1.358 19 I HN 0.279 8.477 8.210 -0.019 0.000 0.551 20 K N 5.283 125.486 120.400 -0.329 0.000 2.032 20 K HA -0.358 3.691 4.320 -0.452 0.000 0.218 20 K C 0.268 176.525 176.600 -0.570 0.000 1.054 20 K CA 2.987 58.893 56.287 -0.635 0.000 0.941 20 K CB 0.425 32.251 32.500 -1.124 0.000 0.720 20 K HN -0.073 7.985 8.250 -0.320 0.000 0.449 21 F N -3.220 116.713 119.950 -0.029 0.000 2.427 21 F HA 0.149 4.693 4.527 0.028 0.000 0.346 21 F C -0.808 175.041 175.800 0.082 0.000 1.120 21 F CA -1.132 56.892 58.000 0.039 0.000 1.033 21 F CB 0.649 39.701 39.000 0.086 0.000 1.126 21 F HN -0.789 7.295 8.300 -0.361 0.000 0.462 22 Q N 1.397 121.335 119.800 0.230 0.000 2.242 22 Q HA 0.028 4.461 4.340 0.155 0.000 0.246 22 Q C -0.965 175.139 176.000 0.173 0.000 0.883 22 Q CA 0.598 56.499 55.803 0.163 0.000 0.984 22 Q CB 0.386 29.186 28.738 0.103 0.000 1.096 22 Q HN 0.463 8.865 8.270 0.219 0.000 0.452 23 D N -0.804 119.737 120.400 0.235 0.000 3.486 23 D HA 0.125 4.865 4.640 0.166 0.000 0.294 23 D C -2.005 174.467 176.300 0.286 0.000 1.593 23 D CA 0.408 54.531 54.000 0.205 0.000 0.776 23 D CB 0.979 41.874 40.800 0.158 0.000 1.353 23 D HN -0.237 8.230 8.370 0.317 0.093 0.608 24 L N 1.574 123.015 121.223 0.363 0.000 2.725 24 L HA 0.353 5.047 4.340 0.591 0.000 0.270 24 L C -2.257 174.886 176.870 0.455 0.000 1.422 24 L CA -0.530 54.590 54.840 0.467 0.000 0.770 24 L CB -0.101 42.231 42.059 0.455 0.000 1.081 24 L HN -0.290 8.151 8.230 0.352 0.000 0.527 25 V N 3.397 123.532 119.914 0.368 0.000 2.439 25 V HA 0.056 4.595 4.120 0.271 -0.257 0.271 25 V C -1.048 175.237 176.094 0.319 0.000 1.040 25 V CA 0.056 62.526 62.300 0.282 0.000 1.002 25 V CB -0.252 31.681 31.823 0.183 0.000 1.000 25 V HN -0.349 8.022 8.190 0.302 0.000 0.477 26 V N 8.022 128.084 119.914 0.247 0.000 2.398 26 V HA 0.551 5.085 4.120 0.313 -0.226 0.286 26 V C -1.402 174.826 176.094 0.225 0.000 1.026 26 V CA -1.914 60.515 62.300 0.215 0.000 0.868 26 V CB 1.245 33.072 31.823 0.007 0.000 0.982 26 V HN -0.227 8.088 8.190 0.208 0.000 0.443 27 F N 9.457 129.453 119.950 0.076 0.000 2.403 27 F HA 0.511 5.063 4.527 0.042 0.000 0.355 27 F C -1.900 173.895 175.800 -0.008 0.000 1.119 27 F CA -2.334 55.691 58.000 0.041 0.000 1.007 27 F CB 2.928 41.965 39.000 0.061 0.000 1.194 27 F HN 1.132 9.523 8.300 0.343 0.116 0.443 28 I N 7.703 127.972 120.570 -0.502 0.000 2.474 28 I HA -0.107 4.033 4.170 -0.271 -0.133 0.287 28 I C -1.778 173.881 176.117 -0.763 0.000 1.048 28 I CA -0.229 60.800 61.300 -0.451 0.000 1.383 28 I CB 1.131 38.967 38.000 -0.274 0.000 1.412 28 I HN 0.550 8.502 8.210 -0.430 0.000 0.531 29 L N 6.668 127.592 121.223 -0.497 0.000 2.264 29 L HA 0.221 4.168 4.340 -0.654 0.000 0.289 29 L C -0.342 176.334 176.870 -0.323 0.000 1.044 29 L CA -1.416 53.129 54.840 -0.493 0.000 0.807 29 L CB 2.761 44.545 42.059 -0.458 0.000 1.192 29 L HN 0.303 8.245 8.230 -0.327 0.092 0.425 30 E N 7.232 127.264 120.200 -0.279 0.000 2.051 30 E HA -0.342 4.014 4.350 -0.160 -0.103 0.192 30 E C 0.135 176.656 176.600 -0.132 0.000 0.991 30 E CA 2.880 59.180 56.400 -0.167 0.000 0.799 30 E CB 0.434 30.069 29.700 -0.109 0.000 0.748 30 E HN 0.365 8.543 8.360 -0.302 0.000 0.449 31 K N -0.210 120.105 120.400 -0.142 0.000 2.513 31 K HA -0.290 3.992 4.320 -0.063 0.000 0.275 31 K C -0.870 175.673 176.600 -0.095 0.000 1.025 31 K CA 1.682 57.907 56.287 -0.103 0.000 1.125 31 K CB -0.671 31.759 32.500 -0.117 0.000 0.843 31 K HN -0.174 7.971 8.250 -0.175 0.000 0.486 32 K N 0.526 120.891 120.400 -0.060 0.000 3.353 32 K HA -0.341 3.957 4.320 -0.035 0.000 0.272 32 K C -1.266 175.301 176.600 -0.056 0.000 1.071 32 K CA 0.918 57.176 56.287 -0.049 0.000 0.789 32 K CB -1.331 31.142 32.500 -0.046 0.000 1.325 32 K HN 0.621 8.844 8.250 -0.045 0.000 0.464 33 M N -3.677 115.891 119.600 -0.054 0.000 1.402 33 M HA 0.073 4.705 4.480 -0.045 -0.179 0.167 33 M C -1.722 174.549 176.300 -0.048 0.000 1.121 33 M CA 1.047 56.314 55.300 -0.055 0.000 0.631 33 M CB 2.277 34.830 32.600 -0.078 0.000 1.658 33 M HN 0.109 8.370 8.290 -0.048 0.000 0.639 34 G N -2.208 106.558 108.800 -0.056 0.000 2.316 34 G HA2 -0.102 3.979 3.960 -0.037 0.000 0.349 34 G HA3 -0.102 3.837 3.960 -0.035 0.000 0.349 34 G C -1.582 173.287 174.900 -0.051 0.000 1.274 34 G CA -0.470 44.604 45.100 -0.044 0.000 1.018 34 G HN -0.442 7.703 8.290 -0.071 0.102 0.486 35 T N 0.503 115.035 114.554 -0.037 0.000 2.925 35 T HA -0.079 4.242 4.350 -0.048 0.000 0.245 35 T C 1.592 176.271 174.700 -0.036 0.000 1.025 35 T CA 4.355 66.433 62.100 -0.037 0.000 1.149 35 T CB 0.094 68.950 68.868 -0.022 0.000 0.866 35 T HN 0.116 8.339 8.240 -0.028 0.000 0.437 36 T N 3.238 117.776 114.554 -0.027 0.000 2.493 36 T HA -0.426 3.912 4.350 -0.020 0.000 0.256 36 T C 1.755 176.436 174.700 -0.031 0.000 1.195 36 T CA 5.225 67.311 62.100 -0.024 0.000 1.183 36 T CB -0.521 68.335 68.868 -0.020 0.000 0.863 36 T HN 0.166 8.392 8.240 -0.023 0.000 0.418 37 R N -0.291 120.187 120.500 -0.035 0.000 2.088 37 R HA -0.315 4.005 4.340 -0.034 0.000 0.232 37 R C 1.873 178.140 176.300 -0.055 0.000 1.136 37 R CA 3.497 59.572 56.100 -0.041 0.000 0.926 37 R CB -0.385 29.890 30.300 -0.043 0.000 0.837 37 R HN 0.244 8.494 8.270 -0.034 0.000 0.429 38 R N -0.088 120.369 120.500 -0.072 0.000 2.162 38 R HA -0.411 3.858 4.340 -0.118 0.000 0.245 38 R C 2.550 178.798 176.300 -0.087 0.000 1.129 38 R CA 3.294 59.333 56.100 -0.102 0.000 0.940 38 R CB -0.508 29.718 30.300 -0.122 0.000 0.875 38 R HN -0.579 7.650 8.270 -0.069 0.000 0.437 39 A N -1.432 121.351 122.820 -0.062 0.000 1.898 39 A HA -0.246 4.046 4.320 -0.046 0.000 0.216 39 A C 2.062 179.627 177.584 -0.032 0.000 1.181 39 A CA 2.677 54.688 52.037 -0.042 0.000 0.620 39 A CB -0.416 18.567 19.000 -0.027 0.000 0.819 39 A HN 0.692 8.678 8.150 -0.055 0.131 0.442 40 L N 0.007 121.211 121.223 -0.031 0.000 1.932 40 L HA -0.323 4.007 4.340 -0.017 0.000 0.217 40 L C 1.973 178.828 176.870 -0.025 0.000 1.077 40 L CA 2.509 57.335 54.840 -0.024 0.000 0.765 40 L CB -0.886 41.159 42.059 -0.023 0.000 0.888 40 L HN 0.549 8.559 8.230 -0.034 0.200 0.433 41 L N -2.631 118.571 121.223 -0.035 0.000 2.034 41 L HA -0.633 3.689 4.340 -0.030 0.000 0.217 41 L C 2.213 179.063 176.870 -0.033 0.000 1.077 41 L CA 3.390 58.207 54.840 -0.039 0.000 0.769 41 L CB -0.649 41.378 42.059 -0.054 0.000 0.890 41 L HN 0.365 8.469 8.230 -0.041 0.101 0.435 42 M N -2.554 117.020 119.600 -0.043 0.000 2.149 42 M HA -0.515 3.944 4.480 -0.034 0.000 0.261 42 M C 2.348 178.651 176.300 0.006 0.000 1.064 42 M CA 4.209 59.491 55.300 -0.030 0.000 1.102 42 M CB -0.286 32.285 32.600 -0.048 0.000 1.369 42 M HN -0.041 8.117 8.290 -0.057 0.098 0.408 43 E N 0.458 120.659 120.200 0.002 0.000 2.112 43 E HA -0.217 4.146 4.350 0.023 0.000 0.190 43 E C 2.389 179.001 176.600 0.021 0.000 0.979 43 E CA 3.003 59.411 56.400 0.014 0.000 0.814 43 E CB 0.044 29.746 29.700 0.004 0.000 0.762 43 E HN 0.060 8.191 8.360 -0.011 0.222 0.460 44 L N -0.430 120.801 121.223 0.013 0.000 2.017 44 L HA -0.363 3.984 4.340 0.013 0.000 0.208 44 L C 2.354 179.256 176.870 0.052 0.000 1.073 44 L CA 2.940 57.790 54.840 0.018 0.000 0.745 44 L CB -0.591 41.469 42.059 0.002 0.000 0.894 44 L HN 0.496 8.523 8.230 0.001 0.204 0.432 45 A N -1.722 121.142 122.820 0.073 0.000 1.865 45 A HA -0.400 4.072 4.320 0.253 0.000 0.217 45 A C 2.129 179.854 177.584 0.236 0.000 1.191 45 A CA 3.038 55.190 52.037 0.192 0.000 0.623 45 A CB -0.671 18.384 19.000 0.092 0.000 0.826 45 A HN 0.636 8.701 8.150 0.036 0.107 0.444 46 R N -1.861 118.728 120.500 0.148 0.000 2.096 46 R HA -0.342 4.356 4.340 0.169 -0.256 0.240 46 R C 3.470 179.804 176.300 0.056 0.000 1.139 46 R CA 3.042 59.212 56.100 0.117 0.000 0.952 46 R CB -0.160 30.185 30.300 0.075 0.000 0.854 46 R HN -0.515 7.818 8.270 0.105 0.000 0.436 47 R N -2.101 118.420 120.500 0.036 0.000 2.139 47 R HA -0.262 4.073 4.340 -0.007 0.000 0.243 47 R C 1.692 177.974 176.300 -0.029 0.000 1.145 47 R CA 2.606 58.706 56.100 0.000 0.000 0.976 47 R CB -0.447 29.853 30.300 0.000 0.000 0.866 47 R HN -0.150 8.145 8.270 0.042 0.000 0.449 48 K N -5.100 115.290 120.400 -0.017 0.000 2.217 48 K HA -0.123 4.138 4.320 -0.098 0.000 0.202 48 K C 0.396 176.864 176.600 -0.221 0.000 1.051 48 K CA 0.135 56.363 56.287 -0.098 0.000 0.952 48 K CB 0.506 32.972 32.500 -0.056 0.000 0.736 48 K HN -0.142 7.991 8.250 0.045 0.144 0.453 49 G N -4.287 104.417 108.800 -0.160 0.000 2.227 49 G HA2 -0.242 3.639 3.960 -0.141 0.000 0.168 49 G HA3 -0.242 3.497 3.960 -0.368 0.000 0.168 49 G C -0.435 174.385 174.900 -0.134 0.000 1.006 49 G CA -0.499 44.468 45.100 -0.221 0.000 0.684 49 G HN 0.003 8.090 8.290 -0.040 0.179 0.489 50 F N 1.842 121.813 119.950 0.036 0.000 2.490 50 F HA -0.096 4.582 4.527 0.252 0.000 0.336 50 F C -0.360 175.501 175.800 0.101 0.000 1.178 50 F CA 0.895 58.975 58.000 0.133 0.000 1.301 50 F CB 0.718 39.780 39.000 0.103 0.000 1.175 50 F HN -0.753 7.591 8.300 0.074 0.000 0.593 51 R N 3.218 123.959 120.500 0.401 0.000 3.070 51 R HA 0.190 4.645 4.340 0.192 0.000 0.252 51 R C -1.516 174.913 176.300 0.216 0.000 1.370 51 R CA -1.130 55.118 56.100 0.247 0.000 1.482 51 R CB -0.513 29.922 30.300 0.225 0.000 1.220 51 R HN -0.052 8.536 8.270 0.529 0.000 0.622 52 V N 5.862 125.883 119.914 0.178 0.000 2.834 52 V HA 0.483 4.928 4.120 0.150 -0.235 0.301 52 V C 0.381 176.560 176.094 0.142 0.000 1.066 52 V CA -0.946 61.438 62.300 0.139 0.000 1.052 52 V CB 0.855 32.731 31.823 0.089 0.000 1.021 52 V HN -0.324 7.970 8.190 0.172 0.000 0.480 53 E N 3.536 123.840 120.200 0.175 0.000 2.272 53 E HA 0.232 4.673 4.350 0.151 0.000 0.269 53 E C -0.659 176.068 176.600 0.212 0.000 0.877 53 E CA -1.753 54.769 56.400 0.204 0.000 0.755 53 E CB 2.631 32.483 29.700 0.254 0.000 1.192 53 E HN -0.389 8.086 8.360 0.192 0.000 0.422 54 N N 1.392 120.189 118.700 0.162 0.000 2.270 54 N HA -0.190 4.582 4.740 0.053 0.000 0.181 54 N C -0.864 174.801 175.510 0.258 0.000 1.016 54 N CA 2.295 55.422 53.050 0.128 0.000 0.870 54 N CB 1.464 40.006 38.487 0.090 0.000 0.979 54 N HN 0.444 8.906 8.380 0.138 0.000 0.431 55 E N -3.330 117.062 120.200 0.320 0.000 2.256 55 E HA 0.184 4.851 4.350 0.528 0.000 0.267 55 E C -1.646 175.127 176.600 0.289 0.000 0.892 55 E CA -1.458 55.165 56.400 0.372 0.000 0.775 55 E CB 1.631 31.444 29.700 0.189 0.000 1.207 55 E HN -0.480 8.027 8.360 0.244 0.000 0.420 56 L N 0.539 121.774 121.223 0.019 0.000 2.483 56 L HA -0.011 3.825 4.340 -0.841 0.000 0.276 56 L C -0.689 176.081 176.870 -0.167 0.000 1.213 56 L CA 1.369 55.919 54.840 -0.483 0.000 0.843 56 L CB 0.449 42.154 42.059 -0.589 0.000 1.107 56 L HN 0.239 8.567 8.230 0.165 0.000 0.487 57 S N 1.134 116.738 115.700 -0.161 0.000 2.643 57 S HA 0.082 4.508 4.470 -0.074 0.000 0.270 57 S C -0.551 174.004 174.600 -0.074 0.000 1.166 57 S CA -0.667 57.488 58.200 -0.075 0.000 0.815 57 S CB 2.443 65.635 63.200 -0.013 0.000 1.139 57 S HN -0.216 7.963 8.310 -0.219 0.000 0.472 58 D N 0.692 121.063 120.400 -0.049 0.000 2.350 58 D HA -0.172 4.431 4.640 -0.061 0.000 0.216 58 D C 0.464 176.747 176.300 -0.029 0.000 0.968 58 D CA 2.426 56.399 54.000 -0.045 0.000 0.894 58 D CB -0.710 40.069 40.800 -0.034 0.000 0.909 58 D HN 0.465 8.813 8.370 -0.038 0.000 0.520 59 S N -1.685 114.009 115.700 -0.010 0.000 2.496 59 S HA -0.021 4.456 4.470 0.011 0.000 0.224 59 S C -0.203 174.408 174.600 0.017 0.000 0.996 59 S CA 0.485 58.694 58.200 0.015 0.000 0.927 59 S CB 0.208 63.433 63.200 0.042 0.000 0.774 59 S HN -0.299 7.952 8.310 -0.008 0.055 0.524 60 V N 3.140 123.053 119.914 -0.002 0.000 2.434 60 V HA -0.269 3.896 4.120 0.075 0.000 0.281 60 V C 0.221 176.282 176.094 -0.056 0.000 1.005 60 V CA 1.487 63.791 62.300 0.007 0.000 1.089 60 V CB -0.452 31.343 31.823 -0.048 0.000 0.978 60 V HN -0.460 7.550 8.190 -0.026 0.165 0.474 61 T N 2.671 117.164 114.554 -0.102 0.000 2.990 61 T HA 0.144 4.323 4.350 -0.284 0.000 0.250 61 T C -0.183 174.095 174.700 -0.703 0.000 1.041 61 T CA -0.304 61.562 62.100 -0.391 0.000 1.010 61 T CB 1.957 70.571 68.868 -0.423 0.000 1.003 61 T HN 0.110 8.351 8.240 0.002 0.000 0.499 62 H N 1.593 120.684 119.070 0.035 0.000 2.877 62 H HA 0.502 5.227 4.556 -0.102 -0.230 0.347 62 H C -2.195 173.178 175.328 0.076 0.000 1.042 62 H CA -0.654 55.380 56.048 -0.024 0.000 1.276 62 H CB 2.851 32.572 29.762 -0.068 0.000 1.681 62 H HN 0.102 8.414 8.280 0.054 0.000 0.521 63 I N 4.671 125.327 120.570 0.143 0.000 2.362 63 I HA 0.338 4.869 4.170 0.326 -0.165 0.289 63 I C -1.741 174.435 176.117 0.099 0.000 0.994 63 I CA -0.900 60.522 61.300 0.203 0.000 1.158 63 I CB 2.194 40.329 38.000 0.225 0.000 1.315 63 I HN 1.343 9.458 8.210 0.056 0.129 0.451 64 V N 8.380 128.341 119.914 0.078 0.000 2.539 64 V HA 0.691 5.045 4.120 0.054 -0.202 0.292 64 V C -1.395 174.661 176.094 -0.063 0.000 1.045 64 V CA -1.746 60.570 62.300 0.027 0.000 0.945 64 V CB 1.865 33.712 31.823 0.039 0.000 0.993 64 V HN 1.008 9.101 8.190 0.082 0.146 0.464 65 A N 4.643 127.434 122.820 -0.049 0.000 2.456 65 A HA 0.483 4.724 4.320 -0.131 0.000 0.288 65 A C -2.894 174.660 177.584 -0.049 0.000 1.042 65 A CA -0.610 51.375 52.037 -0.086 0.000 0.738 65 A CB 2.465 21.407 19.000 -0.098 0.000 1.266 65 A HN 0.132 8.276 8.150 -0.009 0.000 0.407 66 E N 5.256 125.421 120.200 -0.059 0.000 2.227 66 E HA 0.468 5.021 4.350 -0.016 -0.213 0.282 66 E C 0.669 177.249 176.600 -0.032 0.000 1.015 66 E CA -1.432 54.947 56.400 -0.035 0.000 0.823 66 E CB 1.743 31.420 29.700 -0.038 0.000 1.081 66 E HN 0.288 8.598 8.360 -0.084 0.000 0.396 67 N N 5.374 124.064 118.700 -0.016 0.000 1.823 67 N HA -0.481 4.255 4.740 -0.006 0.000 0.214 67 N C -0.735 174.767 175.510 -0.014 0.000 0.706 67 N CA 3.430 56.472 53.050 -0.013 0.000 4.239 67 N CB -0.873 37.603 38.487 -0.017 0.000 0.705 67 N HN 0.202 8.724 8.380 -0.007 -0.146 0.239 68 N N 1.838 120.522 118.700 -0.026 0.000 2.232 68 N HA -0.264 4.467 4.740 -0.016 0.000 0.251 68 N C -0.871 174.632 175.510 -0.012 0.000 1.242 68 N CA 1.644 54.680 53.050 -0.024 0.000 0.837 68 N CB 0.310 38.767 38.487 -0.049 0.000 1.079 68 N HN 0.173 8.453 8.380 -0.037 0.078 0.461 69 S N 1.736 117.436 115.700 -0.001 0.000 2.654 69 S HA 0.174 4.646 4.470 0.002 0.000 0.283 69 S C 1.353 175.959 174.600 0.010 0.000 1.180 69 S CA -0.480 57.723 58.200 0.004 0.000 1.021 69 S CB 2.747 65.951 63.200 0.007 0.000 1.018 69 S HN 0.066 8.378 8.310 0.003 0.000 0.532 70 G N 1.694 110.499 108.800 0.009 0.000 2.550 70 G HA2 -0.398 3.570 3.960 0.013 0.000 0.222 70 G HA3 -0.398 3.778 3.960 0.007 -0.212 0.222 70 G C 1.132 176.050 174.900 0.030 0.000 1.113 70 G CA 2.394 47.502 45.100 0.014 0.000 0.748 70 G HN 0.628 8.921 8.290 0.004 0.000 0.585 71 S N 0.398 116.115 115.700 0.028 0.000 2.345 71 S HA -0.358 4.133 4.470 0.037 0.000 0.220 71 S C 1.457 176.091 174.600 0.057 0.000 1.031 71 S CA 3.028 61.250 58.200 0.037 0.000 0.996 71 S CB -0.418 62.798 63.200 0.026 0.000 0.882 71 S HN -0.266 8.036 8.310 0.020 0.020 0.445 72 D N 3.543 123.973 120.400 0.050 0.000 2.116 72 D HA -0.234 4.449 4.640 0.073 0.000 0.193 72 D C 2.487 178.856 176.300 0.114 0.000 0.998 72 D CA 3.994 58.034 54.000 0.066 0.000 0.836 72 D CB -0.332 40.488 40.800 0.033 0.000 0.951 72 D HN -0.741 7.586 8.370 0.034 0.064 0.449 73 V N 0.035 120.000 119.914 0.086 0.000 2.343 73 V HA -0.488 3.695 4.120 0.106 0.000 0.247 73 V C 1.693 177.946 176.094 0.264 0.000 1.051 73 V CA 4.435 66.815 62.300 0.133 0.000 1.036 73 V CB 0.012 31.866 31.823 0.051 0.000 0.654 73 V HN 0.013 8.233 8.190 0.049 0.000 0.451 74 L N -0.280 121.037 121.223 0.158 0.000 1.955 74 L HA -0.555 3.867 4.340 0.138 0.000 0.213 74 L C 1.968 178.921 176.870 0.138 0.000 1.072 74 L CA 3.654 58.572 54.840 0.130 0.000 0.755 74 L CB -0.613 41.486 42.059 0.068 0.000 0.888 74 L HN 0.088 8.189 8.230 0.105 0.192 0.432 75 E N -2.364 117.907 120.200 0.119 0.000 2.169 75 E HA -0.492 3.891 4.350 0.054 0.000 0.202 75 E C 2.594 179.272 176.600 0.129 0.000 1.016 75 E CA 3.258 59.717 56.400 0.098 0.000 0.817 75 E CB -0.415 29.339 29.700 0.089 0.000 0.736 75 E HN 0.388 8.704 8.360 0.104 0.106 0.462 76 W N 0.579 121.885 121.300 0.011 0.000 2.409 76 W HA -0.299 4.370 4.660 0.016 0.000 0.299 76 W C 1.662 178.184 176.519 0.005 0.000 1.203 76 W CA 3.322 60.678 57.345 0.018 0.000 1.298 76 W CB 0.229 29.712 29.460 0.039 0.000 1.127 76 W HN -0.387 7.911 8.180 0.369 0.103 0.528 77 L N -0.856 120.479 121.223 0.186 0.000 1.990 77 L HA -0.494 3.629 4.340 -0.362 0.000 0.213 77 L C 2.801 179.518 176.870 -0.255 0.000 1.072 77 L CA 3.237 58.025 54.840 -0.087 0.000 0.755 77 L CB -1.019 41.109 42.059 0.114 0.000 0.889 77 L HN 0.383 8.657 8.230 0.421 0.209 0.432 78 Q N -3.293 116.430 119.800 -0.128 0.000 2.224 78 Q HA -0.307 3.955 4.340 -0.129 0.000 0.203 78 Q C 1.536 177.427 176.000 -0.182 0.000 0.970 78 Q CA 2.434 58.161 55.803 -0.127 0.000 0.865 78 Q CB 0.019 28.720 28.738 -0.062 0.000 0.922 78 Q HN -0.118 8.127 8.270 -0.041 0.000 0.445 79 A N -1.794 120.887 122.820 -0.232 0.000 1.969 79 A HA -0.129 4.097 4.320 -0.157 0.000 0.218 79 A C 0.806 178.175 177.584 -0.358 0.000 1.169 79 A CA 1.160 53.048 52.037 -0.248 0.000 0.635 79 A CB 0.055 18.930 19.000 -0.208 0.000 0.810 79 A HN -0.610 7.268 8.150 -0.213 0.144 0.445 80 Q N -2.116 117.335 119.800 -0.582 0.000 2.540 80 Q HA -0.140 3.863 4.340 -0.560 0.000 0.256 80 Q C -0.621 175.192 176.000 -0.312 0.000 1.084 80 Q CA 0.070 55.529 55.803 -0.572 0.000 0.956 80 Q CB 0.524 28.790 28.738 -0.786 0.000 1.303 80 Q HN -0.396 7.322 8.270 -0.711 0.126 0.509 81 K N -0.394 119.862 120.400 -0.240 0.000 2.380 81 K HA 0.009 4.242 4.320 -0.145 0.000 0.198 81 K C 0.138 176.657 176.600 -0.135 0.000 1.070 81 K CA -0.082 56.112 56.287 -0.154 0.000 1.040 81 K CB 0.730 33.163 32.500 -0.111 0.000 0.903 81 K HN 0.087 8.189 8.250 -0.246 0.000 0.549 82 V N 0.213 120.028 119.914 -0.164 0.000 2.715 82 V HA -0.049 4.011 4.120 -0.098 0.000 0.299 82 V C -0.704 175.315 176.094 -0.125 0.000 1.054 82 V CA 0.015 62.236 62.300 -0.131 0.000 1.077 82 V CB 0.978 32.716 31.823 -0.142 0.000 0.972 82 V HN -0.630 7.430 8.190 -0.217 0.000 0.484 83 Q N 7.039 126.784 119.800 -0.091 0.000 2.278 83 Q HA 0.231 4.519 4.340 -0.087 0.000 0.257 83 Q C -1.087 174.870 176.000 -0.071 0.000 0.928 83 Q CA -0.845 54.911 55.803 -0.078 0.000 0.932 83 Q CB 1.173 29.875 28.738 -0.059 0.000 1.221 83 Q HN 0.125 8.349 8.270 -0.076 0.000 0.434 84 V N -1.144 118.727 119.914 -0.072 0.000 2.513 84 V HA 0.223 4.307 4.120 -0.060 0.000 0.299 84 V C -0.626 175.438 176.094 -0.050 0.000 1.035 84 V CA -1.570 60.692 62.300 -0.064 0.000 0.889 84 V CB 1.247 33.026 31.823 -0.073 0.000 0.988 84 V HN 0.223 8.368 8.190 -0.076 0.000 0.440 85 S N 4.259 119.934 115.700 -0.042 0.000 2.406 85 S HA -0.029 4.422 4.470 -0.032 0.000 0.228 85 S C -0.051 174.528 174.600 -0.036 0.000 1.020 85 S CA 1.800 59.979 58.200 -0.034 0.000 0.965 85 S CB 0.443 63.627 63.200 -0.026 0.000 0.798 85 S HN 0.469 8.755 8.310 -0.041 0.000 0.488 86 S N -0.863 114.811 115.700 -0.043 0.000 2.750 86 S HA 0.136 4.582 4.470 -0.040 0.000 0.276 86 S C -1.658 172.907 174.600 -0.059 0.000 1.165 86 S CA -0.506 57.666 58.200 -0.047 0.000 1.047 86 S CB 1.267 64.440 63.200 -0.045 0.000 1.056 86 S HN -0.201 8.066 8.310 -0.048 0.014 0.481 87 Q N 5.385 125.154 119.800 -0.052 0.000 2.485 87 Q HA -0.113 4.197 4.340 -0.049 0.000 0.348 87 Q C -1.390 174.568 176.000 -0.070 0.000 1.097 87 Q CA -0.379 55.394 55.803 -0.051 0.000 1.079 87 Q CB 0.250 28.965 28.738 -0.038 0.000 1.108 87 Q HN 0.179 8.423 8.270 -0.044 0.000 0.400 88 P HA -0.074 4.334 4.420 -0.166 -0.088 0.276 88 P C -1.632 175.612 177.300 -0.094 0.000 1.261 88 P CA -0.892 62.145 63.100 -0.106 0.000 0.800 88 P CB 0.876 32.538 31.700 -0.063 0.000 1.066 89 E N -0.598 119.514 120.200 -0.147 0.000 2.313 89 E HA 0.151 4.443 4.350 -0.097 0.000 0.276 89 E C -0.929 175.617 176.600 -0.090 0.000 1.031 89 E CA -1.470 54.861 56.400 -0.116 0.000 0.857 89 E CB 1.321 30.956 29.700 -0.109 0.000 1.040 89 E HN 0.544 8.615 8.360 -0.252 0.138 0.408 90 L N 3.434 124.605 121.223 -0.085 0.000 2.276 90 L HA 0.711 5.219 4.340 -0.035 -0.189 0.286 90 L C -0.506 176.301 176.870 -0.105 0.000 1.024 90 L CA -1.019 53.785 54.840 -0.059 0.000 0.826 90 L CB 0.152 42.204 42.059 -0.012 0.000 1.211 90 L HN 0.417 8.597 8.230 -0.084 0.000 0.422 91 L N 1.064 122.218 121.223 -0.115 0.000 2.376 91 L HA 0.621 5.082 4.340 -0.075 -0.166 0.258 91 L C -1.437 175.441 176.870 0.012 0.000 1.013 91 L CA -1.688 53.090 54.840 -0.103 0.000 0.822 91 L CB 3.360 45.215 42.059 -0.339 0.000 1.388 91 L HN 0.324 8.504 8.230 -0.083 0.000 0.413 92 D N -0.080 120.359 120.400 0.064 0.000 2.344 92 D HA 0.283 5.161 4.640 0.035 -0.217 0.244 92 D C 2.135 178.503 176.300 0.113 0.000 1.134 92 D CA -0.236 53.808 54.000 0.072 0.000 0.930 92 D CB 2.741 43.586 40.800 0.075 0.000 1.175 92 D HN 0.480 8.795 8.370 0.078 0.102 0.437 93 V N 2.172 122.123 119.914 0.062 0.000 2.439 93 V HA -0.425 3.725 4.120 0.050 0.000 0.253 93 V C 1.062 177.194 176.094 0.063 0.000 1.074 93 V CA 4.143 66.471 62.300 0.046 0.000 1.076 93 V CB -0.486 31.339 31.823 0.003 0.000 0.664 93 V HN -0.248 7.961 8.190 0.031 0.000 0.461 94 S N 0.803 116.556 115.700 0.089 0.000 2.423 94 S HA -0.453 4.050 4.470 0.056 0.000 0.238 94 S C 1.919 176.572 174.600 0.088 0.000 1.028 94 S CA 2.900 61.161 58.200 0.102 0.000 1.000 94 S CB -0.495 62.800 63.200 0.158 0.000 0.797 94 S HN -0.385 7.960 8.310 0.088 0.018 0.487 95 W N 2.336 123.575 121.300 -0.102 0.000 2.444 95 W HA -0.093 4.261 4.660 -0.510 0.000 0.308 95 W C 0.855 177.239 176.519 -0.226 0.000 1.183 95 W CA 4.489 61.669 57.345 -0.274 0.000 1.340 95 W CB 0.533 29.857 29.460 -0.226 0.000 1.138 95 W HN 0.613 8.790 8.180 0.267 0.163 0.510 96 L N 0.051 121.235 121.223 -0.064 0.000 2.042 96 L HA -0.445 3.579 4.340 -0.528 0.000 0.210 96 L C 2.351 179.087 176.870 -0.224 0.000 1.076 96 L CA 3.424 58.118 54.840 -0.243 0.000 0.749 96 L CB -0.419 41.591 42.059 -0.081 0.000 0.893 96 L HN -0.624 7.647 8.230 0.162 0.057 0.432 97 I N -2.356 118.140 120.570 -0.123 0.000 2.208 97 I HA -0.649 3.476 4.170 -0.076 0.000 0.245 97 I C 1.869 177.915 176.117 -0.119 0.000 1.097 97 I CA 4.508 65.754 61.300 -0.089 0.000 1.363 97 I CB -0.308 37.667 38.000 -0.041 0.000 1.051 97 I HN 0.901 8.942 8.210 -0.068 0.128 0.413 98 E N -0.545 119.548 120.200 -0.178 0.000 2.028 98 E HA -0.273 4.011 4.350 -0.110 0.000 0.190 98 E C 2.529 178.982 176.600 -0.246 0.000 0.984 98 E CA 3.255 59.540 56.400 -0.192 0.000 0.800 98 E CB -0.008 29.560 29.700 -0.219 0.000 0.758 98 E HN -0.684 7.472 8.360 -0.195 0.087 0.448 99 C N -1.383 117.638 119.300 -0.465 0.000 2.396 99 C HA -0.303 4.160 4.460 -0.367 -0.222 0.279 99 C C 2.517 177.516 174.990 0.015 0.000 1.229 99 C CA 5.292 64.074 59.018 -0.393 0.000 1.801 99 C CB -1.026 26.142 27.740 -0.955 0.000 2.050 99 C HN 0.865 8.562 8.230 -0.673 0.129 0.491 100 I N -0.370 120.169 120.570 -0.051 0.000 2.185 100 I HA -0.400 3.839 4.170 0.115 0.000 0.235 100 I C 2.668 178.779 176.117 -0.011 0.000 1.069 100 I CA 3.499 64.812 61.300 0.021 0.000 1.354 100 I CB -0.289 37.705 38.000 -0.010 0.000 1.093 100 I HN -0.358 7.633 8.210 -0.147 0.131 0.411 101 G N -0.703 108.075 108.800 -0.037 0.000 2.501 101 G HA2 -0.303 3.642 3.960 -0.025 0.000 0.220 101 G HA3 -0.303 3.637 3.960 -0.033 0.000 0.220 101 G C 0.220 175.100 174.900 -0.033 0.000 1.114 101 G CA 1.913 46.994 45.100 -0.032 0.000 0.757 101 G HN -0.462 7.797 8.290 -0.053 0.000 0.559 102 A N -0.261 122.533 122.820 -0.043 0.000 2.169 102 A HA 0.333 4.635 4.320 -0.029 0.000 0.210 102 A C 0.430 177.998 177.584 -0.027 0.000 1.168 102 A CA -0.354 51.660 52.037 -0.038 0.000 0.813 102 A CB 0.478 19.439 19.000 -0.066 0.000 0.861 102 A HN 0.091 8.033 8.150 -0.055 0.175 0.481 103 G N -0.992 107.795 108.800 -0.022 0.000 2.200 103 G HA2 -0.334 3.597 3.960 -0.078 0.000 0.267 103 G HA3 -0.334 3.580 3.960 -0.076 0.000 0.267 103 G C -1.161 173.687 174.900 -0.087 0.000 0.993 103 G CA 1.170 46.230 45.100 -0.067 0.000 0.701 103 G HN 0.317 8.371 8.290 -0.005 0.233 0.524 104 K N -3.099 117.299 120.400 -0.003 0.000 2.522 104 K HA 0.443 4.818 4.320 0.092 0.000 0.275 104 K C -3.342 173.289 176.600 0.052 0.000 1.006 104 K CA -3.270 53.038 56.287 0.036 0.000 0.890 104 K CB 1.080 33.623 32.500 0.073 0.000 1.475 104 K HN -0.812 7.382 8.250 0.011 0.062 0.441 105 P HA 0.054 4.285 4.420 -0.314 0.000 0.256 105 P C -0.799 176.467 177.300 -0.057 0.000 1.688 105 P CA -0.672 62.357 63.100 -0.118 0.000 1.162 105 P CB -1.783 29.849 31.700 -0.114 0.000 1.870 106 V N 0.808 120.604 119.914 -0.196 0.000 3.239 106 V HA -0.289 3.827 4.120 -0.007 0.000 0.297 106 V C 0.158 176.399 176.094 0.244 0.000 1.206 106 V CA 0.061 62.338 62.300 -0.039 0.000 1.325 106 V CB 0.284 31.974 31.823 -0.221 0.000 0.981 106 V HN -0.369 7.542 8.190 -0.437 0.017 0.513 107 E N 1.040 121.382 120.200 0.238 0.000 2.383 107 E HA -0.129 4.352 4.350 0.219 0.000 0.264 107 E C -0.613 176.239 176.600 0.421 0.000 1.050 107 E CA 0.276 56.832 56.400 0.260 0.000 0.896 107 E CB 0.736 30.534 29.700 0.164 0.000 0.982 107 E HN 0.013 8.483 8.360 0.184 0.000 0.424 108 M N 3.730 123.491 119.600 0.269 0.000 2.208 108 M HA 0.359 5.125 4.480 0.476 0.000 0.352 108 M C 0.111 176.455 176.300 0.074 0.000 1.137 108 M CA -0.952 54.475 55.300 0.212 0.000 1.091 108 M CB -0.252 32.356 32.600 0.014 0.000 1.309 108 M HN 0.225 8.617 8.290 0.171 0.000 0.408 109 T N 0.981 115.543 114.554 0.014 0.000 3.088 109 T HA -0.013 4.332 4.350 -0.008 0.000 0.259 109 T C 0.783 175.443 174.700 -0.067 0.000 1.122 109 T CA -0.562 61.514 62.100 -0.040 0.000 1.095 109 T CB 0.429 69.258 68.868 -0.065 0.000 0.930 109 T HN 0.305 8.531 8.240 -0.023 0.000 0.508 110 G N 0.968 109.717 108.800 -0.086 0.000 3.330 110 G HA2 -0.295 3.635 3.960 -0.050 0.000 0.197 110 G HA3 -0.295 3.628 3.960 -0.061 0.000 0.197 110 G C 0.556 175.404 174.900 -0.087 0.000 1.284 110 G CA 0.012 45.070 45.100 -0.070 0.000 0.921 110 G HN -0.302 7.889 8.290 -0.088 0.046 0.466 111 K N 2.670 122.977 120.400 -0.155 0.000 2.127 111 K HA -0.410 3.867 4.320 -0.072 0.000 0.208 111 K C 0.791 177.357 176.600 -0.056 0.000 1.047 111 K CA 2.328 58.532 56.287 -0.139 0.000 0.927 111 K CB -0.673 31.707 32.500 -0.201 0.000 0.716 111 K HN -0.264 7.876 8.250 -0.184 0.000 0.450 112 H N -2.790 116.302 119.070 0.037 0.000 2.395 112 H HA -0.008 4.610 4.556 0.103 0.000 0.299 112 H C 0.376 175.678 175.328 -0.043 0.000 1.070 112 H CA 0.942 57.021 56.048 0.052 0.000 1.356 112 H CB 0.422 30.262 29.762 0.130 0.000 1.401 112 H HN 0.023 8.109 8.280 -0.313 0.007 0.524 113 Q N -2.326 117.487 119.800 0.021 0.000 2.364 113 Q HA -0.261 4.183 4.340 -0.088 -0.156 0.267 113 Q C -0.021 175.969 176.000 -0.016 0.000 0.999 113 Q CA 0.702 56.479 55.803 -0.042 0.000 0.886 113 Q CB 0.412 29.116 28.738 -0.057 0.000 1.243 113 Q HN -0.523 7.640 8.270 0.005 0.110 0.415 114 L N 2.425 123.635 121.223 -0.022 0.000 2.034 114 L HA -0.026 4.315 4.340 0.002 0.000 0.203 114 L C 0.993 177.858 176.870 -0.008 0.000 1.074 114 L CA 1.626 56.461 54.840 -0.007 0.000 0.748 114 L CB 0.800 42.855 42.059 -0.006 0.000 0.905 114 L HN -0.040 8.065 8.230 -0.038 0.103 0.439 115 S N -4.779 110.914 115.700 -0.012 0.000 2.622 115 S HA 0.039 4.502 4.470 -0.012 0.000 0.275 115 S C -1.341 173.253 174.600 -0.010 0.000 1.112 115 S CA -0.243 57.952 58.200 -0.009 0.000 0.837 115 S CB 1.284 64.483 63.200 -0.002 0.000 1.082 115 S HN -0.337 7.962 8.310 -0.017 0.000 0.456 116 G N 0.647 109.442 108.800 -0.010 0.000 2.677 116 G HA2 0.413 4.369 3.960 -0.007 0.000 0.291 116 G HA3 0.413 4.364 3.960 -0.015 0.000 0.291 116 G C -2.409 172.486 174.900 -0.007 0.000 1.435 116 G CA -0.410 44.684 45.100 -0.010 0.000 0.826 116 G HN 0.170 8.454 8.290 -0.009 0.000 0.491 117 P HA 0.085 4.503 4.420 -0.004 0.000 0.232 117 P C -1.612 175.684 177.300 -0.007 0.000 1.738 117 P CA -0.303 62.794 63.100 -0.006 0.000 0.948 117 P CB -1.309 30.388 31.700 -0.006 0.000 1.943 118 S N 2.002 117.698 115.700 -0.008 0.000 2.442 118 S HA 0.149 4.614 4.470 -0.009 0.000 0.297 118 S C -0.240 174.356 174.600 -0.007 0.000 1.131 118 S CA 0.028 58.222 58.200 -0.009 0.000 1.092 118 S CB 0.779 63.972 63.200 -0.011 0.000 0.998 118 S HN 0.012 8.237 8.310 -0.008 0.080 0.478 119 S N 6.617 122.313 115.700 -0.006 0.000 2.811 119 S HA 0.044 4.511 4.470 -0.005 0.000 0.237 119 S C 0.841 175.438 174.600 -0.005 0.000 1.038 119 S CA 0.458 58.655 58.200 -0.005 0.000 0.881 119 S CB 0.444 63.641 63.200 -0.005 0.000 0.815 119 S HN 0.359 8.665 8.310 -0.007 0.000 0.582 120 G N 0.000 108.797 108.800 -0.005 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 120 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 120 G HN 0.000 8.287 8.290 -0.005 0.000 0.925