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 3qfg_1_B DATA FIRST_RESID 56 DATA SEQUENCE DIKIKGDTIV SDKFEAKIKE PFIINEKDEK KKYIAFKXEI TAKKDDKDLN DATA SEQUENCE PSSISHDYIN ITQDDKNTVN KLRDGYLLSD KKYKDWTEHN QDQIKKGKTA DATA SEQUENCE QAXFIYELRG DGNINLNVHK YSEDKTVDSK SFKFSKLKTE DF 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 56 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 56 D C 0.000 176.241 176.300 -0.098 0.000 2.045 56 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 56 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 57 I N 1.018 121.533 120.570 -0.091 0.000 2.787 57 I HA 0.463 4.633 4.170 -0.001 0.000 0.294 57 I C -1.631 174.429 176.117 -0.095 0.000 1.365 57 I CA -0.359 60.855 61.300 -0.144 0.000 1.029 57 I CB 1.766 39.672 38.000 -0.156 0.000 1.313 57 I HN 0.267 8.477 8.210 -0.000 0.000 0.431 58 K N 5.791 126.124 120.400 -0.112 0.000 2.555 58 K HA 0.648 4.968 4.320 -0.001 0.000 0.279 58 K C -1.694 174.869 176.600 -0.062 0.000 0.986 58 K CA -0.483 55.762 56.287 -0.071 0.000 0.880 58 K CB 2.613 35.072 32.500 -0.070 0.000 1.474 58 K HN 0.391 8.641 8.250 -0.000 0.000 0.433 59 I N 1.790 122.340 120.570 -0.034 0.000 2.389 59 I HA 0.316 4.486 4.170 -0.001 0.000 0.288 59 I C -0.727 175.381 176.117 -0.015 0.000 0.999 59 I CA -0.605 60.685 61.300 -0.017 0.000 1.129 59 I CB 1.659 39.660 38.000 0.002 0.000 1.288 59 I HN 0.217 8.427 8.210 -0.000 0.000 0.444 60 K N 5.216 125.609 120.400 -0.011 0.000 2.354 60 K HA 0.473 4.792 4.320 -0.001 0.000 0.257 60 K C 0.695 177.301 176.600 0.009 0.000 1.062 60 K CA -0.005 56.279 56.287 -0.006 0.000 0.971 60 K CB 1.411 33.904 32.500 -0.012 0.000 1.305 60 K HN 0.916 9.166 8.250 -0.000 0.000 0.449 61 G N 3.954 112.757 108.800 0.006 0.000 3.181 61 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.322 61 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.322 61 G C 0.369 175.287 174.900 0.030 0.000 1.246 61 G CA 0.871 45.979 45.100 0.012 0.000 0.989 61 G HN 0.771 9.061 8.290 -0.000 0.000 0.607 62 D N -0.543 119.889 120.400 0.054 0.000 2.501 62 D HA 0.500 5.139 4.640 -0.001 0.000 0.224 62 D C 0.394 176.756 176.300 0.103 0.000 1.202 62 D CA 0.654 54.709 54.000 0.093 0.000 0.829 62 D CB 0.801 41.661 40.800 0.100 0.000 1.023 62 D HN 0.467 8.837 8.370 -0.000 0.000 0.499 63 T N 0.784 115.382 114.554 0.073 0.000 2.928 63 T HA 0.344 4.693 4.350 -0.001 0.000 0.296 63 T C -0.245 174.479 174.700 0.039 0.000 1.000 63 T CA -0.658 61.484 62.100 0.069 0.000 0.989 63 T CB 1.253 70.150 68.868 0.048 0.000 1.005 63 T HN 0.060 8.300 8.240 -0.000 0.000 0.442 64 I N 3.474 124.077 120.570 0.054 0.000 2.575 64 I HA 0.374 4.544 4.170 -0.001 0.000 0.285 64 I C -0.239 175.805 176.117 -0.121 0.000 1.085 64 I CA -0.361 60.935 61.300 -0.006 0.000 1.403 64 I CB 1.111 39.157 38.000 0.078 0.000 1.409 64 I HN 0.230 8.440 8.210 -0.000 0.000 0.557 65 V N 5.150 124.934 119.914 -0.218 0.000 2.623 65 V HA 0.466 4.586 4.120 -0.001 0.000 0.304 65 V C -0.191 175.647 176.094 -0.426 0.000 1.054 65 V CA -0.377 61.749 62.300 -0.290 0.000 0.882 65 V CB 1.963 33.690 31.823 -0.159 0.000 1.002 65 V HN 0.947 9.137 8.190 -0.000 0.000 0.424 66 S N 1.458 116.800 115.700 -0.598 0.000 2.638 66 S HA 0.476 4.946 4.470 -0.001 0.000 0.274 66 S C 0.197 174.589 174.600 -0.346 0.000 1.157 66 S CA -0.491 57.385 58.200 -0.540 0.000 0.826 66 S CB 1.971 64.652 63.200 -0.865 0.000 1.139 66 S HN 0.547 8.857 8.310 -0.000 0.000 0.474 67 D N 1.185 121.461 120.400 -0.207 0.000 2.133 67 D HA -0.069 4.570 4.640 -0.001 0.000 0.195 67 D C 1.365 177.628 176.300 -0.062 0.000 0.997 67 D CA 1.665 55.603 54.000 -0.104 0.000 0.840 67 D CB -0.134 40.633 40.800 -0.055 0.000 0.947 67 D HN 0.574 8.944 8.370 -0.000 0.000 0.452 68 K N -1.171 119.210 120.400 -0.032 0.000 2.314 68 K HA 0.187 4.507 4.320 -0.001 0.000 0.198 68 K C -0.040 176.722 176.600 0.269 0.000 1.045 68 K CA 0.252 56.630 56.287 0.151 0.000 0.988 68 K CB 0.284 32.969 32.500 0.307 0.000 0.783 68 K HN 0.326 8.576 8.250 -0.000 0.000 0.484 69 F N -2.280 117.646 119.950 -0.041 0.000 2.842 69 F HA 0.399 4.925 4.527 -0.001 0.000 0.319 69 F C -2.134 173.650 175.800 -0.028 0.000 1.159 69 F CA -1.299 56.690 58.000 -0.019 0.000 0.902 69 F CB 1.176 40.178 39.000 0.003 0.000 1.311 69 F HN -0.313 7.987 8.300 -0.000 0.000 0.453 70 E N 1.322 121.588 120.200 0.111 0.000 2.246 70 E HA 0.672 5.021 4.350 -0.001 0.000 0.266 70 E C -1.323 175.434 176.600 0.261 0.000 0.880 70 E CA -1.311 55.121 56.400 0.055 0.000 0.762 70 E CB 2.320 32.034 29.700 0.024 0.000 1.180 70 E HN 0.911 9.271 8.360 -0.000 0.000 0.416 71 A N 3.276 126.270 122.820 0.289 0.000 2.304 71 A HA 0.401 4.721 4.320 -0.001 0.000 0.323 71 A C -0.396 177.307 177.584 0.198 0.000 1.195 71 A CA -0.673 51.533 52.037 0.281 0.000 0.826 71 A CB 0.858 20.069 19.000 0.352 0.000 1.184 71 A HN 0.525 8.675 8.150 -0.000 0.000 0.496 72 K N 2.851 123.361 120.400 0.184 0.000 2.248 72 K HA 0.455 4.775 4.320 -0.001 0.000 0.281 72 K C -1.204 175.512 176.600 0.192 0.000 1.054 72 K CA -0.478 55.907 56.287 0.163 0.000 0.903 72 K CB 0.243 32.831 32.500 0.146 0.000 1.077 72 K HN 0.551 8.801 8.250 -0.000 0.000 0.474 73 I N 5.511 126.200 120.570 0.198 0.000 2.347 73 I HA 0.098 4.267 4.170 -0.001 0.000 0.294 73 I C 0.469 176.710 176.117 0.206 0.000 1.090 73 I CA -0.199 61.243 61.300 0.236 0.000 1.314 73 I CB 0.466 38.648 38.000 0.304 0.000 1.423 73 I HN 0.340 8.550 8.210 -0.000 0.000 0.503 74 K N 3.904 124.402 120.400 0.164 0.000 2.276 74 K HA 0.102 4.421 4.320 -0.001 0.000 0.259 74 K C 0.221 176.875 176.600 0.090 0.000 1.001 74 K CA -0.520 55.829 56.287 0.103 0.000 0.927 74 K CB 0.504 33.017 32.500 0.022 0.000 0.969 74 K HN 0.407 8.657 8.250 -0.000 0.000 0.490 75 E N 3.514 123.755 120.200 0.068 0.000 2.415 75 E HA 0.023 4.373 4.350 -0.001 0.000 0.260 75 E C -2.082 174.485 176.600 -0.055 0.000 1.016 75 E CA -1.067 55.360 56.400 0.044 0.000 0.924 75 E CB 0.243 29.977 29.700 0.056 0.000 0.961 75 E HN 0.194 8.554 8.360 -0.000 0.000 0.459 76 P HA 0.296 4.716 4.420 -0.000 0.000 0.277 76 P C -0.844 176.278 177.300 -0.296 0.000 1.271 76 P CA -0.324 62.443 63.100 -0.554 0.000 0.795 76 P CB 0.407 31.322 31.700 -1.309 0.000 1.101 77 F N -2.820 116.829 119.950 -0.503 0.000 2.807 77 F HA 0.575 5.102 4.527 -0.001 0.000 0.316 77 F C -1.561 174.056 175.800 -0.304 0.000 1.162 77 F CA -1.341 56.453 58.000 -0.344 0.000 0.910 77 F CB 0.418 39.269 39.000 -0.248 0.000 1.314 77 F HN 0.018 8.318 8.300 -0.000 0.000 0.454 78 I N 2.614 123.121 120.570 -0.104 0.000 2.353 78 I HA 0.398 4.567 4.170 -0.001 0.000 0.293 78 I C -0.563 175.591 176.117 0.061 0.000 0.992 78 I CA -0.692 60.536 61.300 -0.121 0.000 1.268 78 I CB 1.602 39.555 38.000 -0.078 0.000 1.387 78 I HN 0.453 8.663 8.210 -0.000 0.000 0.478 79 I N 5.865 126.433 120.570 -0.003 0.000 2.315 79 I HA 0.128 4.298 4.170 -0.001 0.000 0.291 79 I C 0.139 176.340 176.117 0.140 0.000 1.006 79 I CA -0.198 61.179 61.300 0.129 0.000 1.265 79 I CB 0.794 38.830 38.000 0.059 0.000 1.387 79 I HN 0.495 8.705 8.210 -0.000 0.000 0.475 80 N N 6.385 125.180 118.700 0.158 0.000 2.558 80 N HA 0.025 4.765 4.740 -0.001 0.000 0.233 80 N C -0.268 175.354 175.510 0.186 0.000 1.038 80 N CA -0.234 52.895 53.050 0.131 0.000 0.934 80 N CB 0.588 39.140 38.487 0.108 0.000 1.175 80 N HN 0.357 8.737 8.380 -0.000 0.000 0.512 81 E N 3.197 123.502 120.200 0.174 0.000 1.858 81 E HA -0.025 4.324 4.350 -0.001 0.000 0.267 81 E C 0.548 177.265 176.600 0.195 0.000 1.215 81 E CA 0.074 56.605 56.400 0.219 0.000 0.952 81 E CB 0.338 30.158 29.700 0.199 0.000 1.058 81 E HN 0.567 8.927 8.360 -0.000 0.000 0.407 82 K N 3.063 123.597 120.400 0.224 0.000 2.147 82 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 82 K C 0.787 177.463 176.600 0.127 0.000 1.049 82 K CA 0.896 57.269 56.287 0.144 0.000 0.936 82 K CB 0.348 32.921 32.500 0.120 0.000 0.722 82 K HN 0.417 8.667 8.250 -0.000 0.000 0.446 83 D N 0.877 121.378 120.400 0.169 0.000 2.144 83 D HA -0.158 4.481 4.640 -0.001 0.000 0.199 83 D C 1.008 177.370 176.300 0.102 0.000 0.984 83 D CA 1.244 55.325 54.000 0.134 0.000 0.834 83 D CB 0.176 41.078 40.800 0.171 0.000 0.955 83 D HN 0.548 8.918 8.370 -0.000 0.000 0.465 84 E N 0.394 120.658 120.200 0.105 0.000 2.736 84 E HA 0.136 4.485 4.350 -0.001 0.000 0.208 84 E C -0.451 176.174 176.600 0.041 0.000 0.996 84 E CA -0.527 55.915 56.400 0.070 0.000 1.104 84 E CB 0.265 30.011 29.700 0.076 0.000 1.111 84 E HN -0.263 8.097 8.360 -0.000 0.000 0.455 85 K N 1.384 121.809 120.400 0.043 0.000 3.540 85 K HA -0.203 4.116 4.320 -0.001 0.000 0.274 85 K C -1.067 175.522 176.600 -0.019 0.000 0.890 85 K CA 0.776 57.075 56.287 0.020 0.000 0.701 85 K CB -1.175 31.335 32.500 0.017 0.000 1.523 85 K HN 0.354 8.604 8.250 -0.000 0.000 0.450 86 K N 0.486 120.858 120.400 -0.048 0.000 2.477 86 K HA 0.452 4.772 4.320 -0.001 0.000 0.255 86 K C -0.802 175.659 176.600 -0.233 0.000 0.952 86 K CA -1.057 55.126 56.287 -0.174 0.000 0.826 86 K CB 1.598 33.954 32.500 -0.240 0.000 1.331 86 K HN -0.010 8.240 8.250 -0.000 0.000 0.437 87 K N 2.082 122.273 120.400 -0.349 0.000 2.426 87 K HA 0.413 4.732 4.320 -0.001 0.000 0.251 87 K C -1.362 174.977 176.600 -0.435 0.000 0.941 87 K CA -0.890 55.243 56.287 -0.258 0.000 0.808 87 K CB 1.793 34.257 32.500 -0.061 0.000 1.265 87 K HN 0.391 8.641 8.250 -0.000 0.000 0.432 88 Y N 0.446 120.709 120.300 -0.063 0.000 2.570 88 Y HA 0.505 5.055 4.550 -0.001 0.000 0.345 88 Y C -0.273 175.530 175.900 -0.160 0.000 1.014 88 Y CA -1.204 56.837 58.100 -0.099 0.000 1.063 88 Y CB 1.628 39.988 38.460 -0.167 0.000 1.272 88 Y HN 0.493 8.773 8.280 -0.000 0.000 0.477 89 I N 1.875 122.459 120.570 0.023 0.000 2.392 89 I HA 0.789 4.958 4.170 -0.001 0.000 0.295 89 I C -0.840 175.062 176.117 -0.359 0.000 0.985 89 I CA -0.370 60.798 61.300 -0.219 0.000 1.221 89 I CB 0.908 38.840 38.000 -0.113 0.000 1.366 89 I HN 0.664 8.874 8.210 -0.000 0.000 0.467 90 A N 7.090 129.397 122.820 -0.855 0.000 2.319 90 A HA 0.690 5.010 4.320 -0.001 0.000 0.310 90 A C -1.442 175.610 177.584 -0.887 0.000 1.152 90 A CA -0.344 51.175 52.037 -0.864 0.000 0.783 90 A CB 0.283 18.478 19.000 -1.342 0.000 1.184 90 A HN 0.575 8.725 8.150 -0.000 0.000 0.474 91 F N 3.062 122.849 119.950 -0.272 0.000 2.308 91 F HA 0.331 4.858 4.527 -0.001 0.000 0.370 91 F C 0.904 176.594 175.800 -0.184 0.000 1.100 91 F CA -0.264 57.642 58.000 -0.156 0.000 1.108 91 F CB 1.464 40.504 39.000 0.067 0.000 1.293 91 F HN 0.503 8.803 8.300 -0.000 0.000 0.478 95 I N 1.917 122.579 120.570 0.154 0.000 2.395 95 I HA 0.193 4.362 4.170 -0.001 0.000 0.289 95 I C 0.565 176.760 176.117 0.130 0.000 1.023 95 I CA 0.129 61.531 61.300 0.171 0.000 1.350 95 I CB 1.462 39.551 38.000 0.148 0.000 1.409 95 I HN 0.233 8.443 8.210 -0.000 0.000 0.507 96 T N 5.507 120.152 114.554 0.152 0.000 2.815 96 T HA 0.774 5.123 4.350 -0.001 0.000 0.289 96 T C -0.323 174.460 174.700 0.139 0.000 1.000 96 T CA -0.756 61.411 62.100 0.110 0.000 0.958 96 T CB 0.796 69.715 68.868 0.085 0.000 0.944 96 T HN 0.676 8.916 8.240 -0.000 0.000 0.442 97 A N 4.401 127.284 122.820 0.105 0.000 2.401 97 A HA 0.512 4.832 4.320 -0.001 0.000 0.259 97 A C 0.967 178.607 177.584 0.094 0.000 1.103 97 A CA -0.494 51.613 52.037 0.117 0.000 0.789 97 A CB 0.408 19.452 19.000 0.074 0.000 1.035 97 A HN 1.000 9.150 8.150 -0.000 0.000 0.491 98 K N 0.568 121.031 120.400 0.105 0.000 2.380 98 K HA 0.135 4.454 4.320 -0.001 0.000 0.198 98 K C 0.155 176.785 176.600 0.051 0.000 1.070 98 K CA 0.388 56.713 56.287 0.064 0.000 1.040 98 K CB 0.363 32.891 32.500 0.046 0.000 0.903 98 K HN 0.549 8.799 8.250 -0.000 0.000 0.549 99 K N 0.538 120.976 120.400 0.064 0.000 2.349 99 K HA 0.203 4.522 4.320 -0.001 0.000 0.243 99 K C -1.239 175.387 176.600 0.044 0.000 1.058 99 K CA -0.752 55.564 56.287 0.049 0.000 0.871 99 K CB 1.328 33.861 32.500 0.055 0.000 1.337 99 K HN -0.202 8.048 8.250 -0.000 0.000 0.469 100 D N 1.352 121.772 120.400 0.033 0.000 2.373 100 D HA 0.259 4.898 4.640 -0.001 0.000 0.227 100 D C -1.368 174.950 176.300 0.031 0.000 1.091 100 D CA 0.144 54.160 54.000 0.028 0.000 0.840 100 D CB 0.441 41.253 40.800 0.019 0.000 1.060 100 D HN 0.327 8.697 8.370 -0.000 0.000 0.502 101 D N 3.180 123.601 120.400 0.035 0.000 2.548 101 D HA 0.051 4.691 4.640 -0.001 0.000 0.214 101 D C 0.433 176.757 176.300 0.041 0.000 1.345 101 D CA -0.348 53.677 54.000 0.041 0.000 0.945 101 D CB 1.124 41.960 40.800 0.060 0.000 1.499 101 D HN 0.256 8.626 8.370 -0.000 0.000 0.579 102 K N 1.318 121.739 120.400 0.035 0.000 2.209 102 K HA -0.098 4.221 4.320 -0.001 0.000 0.204 102 K C 0.640 177.266 176.600 0.042 0.000 1.048 102 K CA 0.745 57.052 56.287 0.033 0.000 0.940 102 K CB 0.307 32.824 32.500 0.028 0.000 0.729 102 K HN 0.320 8.570 8.250 -0.000 0.000 0.451 103 D N 1.016 121.449 120.400 0.054 0.000 2.351 103 D HA -0.078 4.562 4.640 -0.001 0.000 0.216 103 D C 0.485 176.824 176.300 0.064 0.000 0.968 103 D CA 0.774 54.817 54.000 0.071 0.000 0.899 103 D CB -0.005 40.855 40.800 0.101 0.000 0.907 103 D HN 0.154 8.524 8.370 -0.000 0.000 0.514 104 L N 2.091 123.345 121.223 0.053 0.000 2.423 104 L HA 0.144 4.484 4.340 -0.001 0.000 0.249 104 L C -0.096 176.785 176.870 0.018 0.000 1.276 104 L CA -0.434 54.424 54.840 0.030 0.000 1.199 104 L CB -0.622 41.460 42.059 0.039 0.000 1.407 104 L HN -0.023 8.207 8.230 -0.000 0.000 0.410 105 N N -0.034 118.682 118.700 0.026 0.000 2.319 105 N HA 0.473 5.212 4.740 -0.001 0.000 0.305 105 N C -2.366 173.179 175.510 0.059 0.000 1.103 105 N CA -1.876 51.201 53.050 0.044 0.000 0.815 105 N CB 1.441 39.962 38.487 0.057 0.000 1.288 105 N HN -0.186 8.194 8.380 -0.000 0.000 0.493 106 P HA -0.240 4.180 4.420 -0.000 0.000 0.216 106 P C 1.281 178.750 177.300 0.281 0.000 1.153 106 P CA 1.287 64.546 63.100 0.264 0.000 0.858 106 P CB 0.159 32.044 31.700 0.309 0.000 0.789 107 S N -0.481 115.350 115.700 0.218 0.000 2.383 107 S HA -0.143 4.327 4.470 -0.001 0.000 0.229 107 S C 1.968 176.577 174.600 0.016 0.000 1.030 107 S CA 1.963 60.238 58.200 0.124 0.000 1.002 107 S CB -0.992 62.266 63.200 0.096 0.000 0.829 107 S HN 0.281 8.591 8.310 -0.000 0.000 0.467 108 S N -0.128 115.594 115.700 0.037 0.000 2.548 108 S HA 0.249 4.719 4.470 -0.001 0.000 0.215 108 S C 1.661 176.241 174.600 -0.033 0.000 0.976 108 S CA 0.005 58.232 58.200 0.046 0.000 0.908 108 S CB -0.452 62.786 63.200 0.062 0.000 0.781 108 S HN 0.554 8.864 8.310 -0.000 0.000 0.519 109 I N 2.789 123.321 120.570 -0.063 0.000 2.193 109 I HA -0.167 4.002 4.170 -0.001 0.000 0.240 109 I C 2.993 179.027 176.117 -0.140 0.000 1.084 109 I CA 1.477 62.719 61.300 -0.098 0.000 1.365 109 I CB -0.483 37.372 38.000 -0.242 0.000 1.064 109 I HN 0.506 8.716 8.210 -0.000 0.000 0.410 110 S N -0.191 115.316 115.700 -0.322 0.000 2.382 110 S HA -0.311 4.159 4.470 -0.001 0.000 0.228 110 S C 2.053 176.542 174.600 -0.186 0.000 1.027 110 S CA 1.543 59.463 58.200 -0.467 0.000 0.991 110 S CB -0.728 61.811 63.200 -1.101 0.000 0.823 110 S HN 0.510 8.820 8.310 -0.000 0.000 0.469 111 H N 2.327 121.251 119.070 -0.243 0.000 2.293 111 H HA -0.021 4.534 4.556 -0.001 0.000 0.300 111 H C 1.464 176.674 175.328 -0.196 0.000 1.082 111 H CA 2.164 58.112 56.048 -0.166 0.000 1.308 111 H CB -0.866 28.811 29.762 -0.142 0.000 1.375 111 H HN 0.345 8.625 8.280 -0.000 0.000 0.495 112 D N -1.040 119.097 120.400 -0.438 0.000 2.178 112 D HA -0.112 4.528 4.640 -0.001 0.000 0.202 112 D C 0.906 176.689 176.300 -0.863 0.000 0.974 112 D CA 1.215 54.727 54.000 -0.813 0.000 0.841 112 D CB -0.001 40.204 40.800 -0.991 0.000 0.953 112 D HN 0.522 8.892 8.370 -0.000 0.000 0.478 113 Y N -1.016 119.069 120.300 -0.359 0.000 2.563 113 Y HA 0.405 4.954 4.550 -0.001 0.000 0.250 113 Y C 0.247 175.781 175.900 -0.611 0.000 1.126 113 Y CA -0.385 57.330 58.100 -0.643 0.000 1.231 113 Y CB 1.126 39.472 38.460 -0.190 0.000 1.288 113 Y HN -0.215 8.065 8.280 -0.000 0.000 0.537 114 I N 0.764 121.254 120.570 -0.132 0.000 2.498 114 I HA 0.291 4.460 4.170 -0.001 0.000 0.290 114 I C -1.013 175.136 176.117 0.054 0.000 1.032 114 I CA -0.611 60.669 61.300 -0.032 0.000 1.073 114 I CB 2.082 40.016 38.000 -0.111 0.000 1.251 114 I HN 0.014 8.224 8.210 -0.000 0.000 0.426 115 N N 6.181 124.911 118.700 0.050 0.000 2.342 115 N HA 0.546 5.286 4.740 -0.001 0.000 0.293 115 N C -1.183 174.226 175.510 -0.169 0.000 1.026 115 N CA -0.769 52.261 53.050 -0.035 0.000 0.857 115 N CB 2.026 40.514 38.487 0.003 0.000 1.256 115 N HN 0.261 8.641 8.380 -0.000 0.000 0.484 116 I N 1.695 122.070 120.570 -0.326 0.000 2.385 116 I HA 0.367 4.537 4.170 -0.001 0.000 0.294 116 I C 0.837 176.858 176.117 -0.161 0.000 0.988 116 I CA -0.658 60.435 61.300 -0.345 0.000 1.265 116 I CB 0.768 38.373 38.000 -0.659 0.000 1.388 116 I HN 0.570 8.780 8.210 -0.000 0.000 0.480 117 T N 2.979 117.490 114.554 -0.073 0.000 2.901 117 T HA 0.696 5.045 4.350 -0.001 0.000 0.293 117 T C -0.839 173.870 174.700 0.014 0.000 1.084 117 T CA -0.841 61.244 62.100 -0.025 0.000 1.008 117 T CB 2.528 71.385 68.868 -0.017 0.000 1.170 117 T HN 0.590 8.830 8.240 -0.000 0.000 0.509 118 Q N 0.807 120.613 119.800 0.010 0.000 2.285 118 Q HA 0.372 4.712 4.340 -0.001 0.000 0.269 118 Q C -1.549 174.445 176.000 -0.011 0.000 1.030 118 Q CA -0.689 55.123 55.803 0.015 0.000 0.788 118 Q CB 1.724 30.465 28.738 0.004 0.000 1.266 118 Q HN 0.710 8.980 8.270 -0.000 0.000 0.438 119 D N 2.457 122.852 120.400 -0.009 0.000 2.399 119 D HA 0.261 4.901 4.640 -0.001 0.000 0.241 119 D C -0.653 175.618 176.300 -0.048 0.000 1.133 119 D CA 0.757 54.745 54.000 -0.020 0.000 0.890 119 D CB 0.933 41.728 40.800 -0.009 0.000 1.201 119 D HN 0.457 8.827 8.370 -0.000 0.000 0.432 120 D N -0.822 119.553 120.400 -0.041 0.000 2.643 120 D HA 0.159 4.798 4.640 -0.001 0.000 0.283 120 D C 0.471 176.749 176.300 -0.037 0.000 1.242 120 D CA -0.625 53.345 54.000 -0.050 0.000 0.863 120 D CB 1.263 42.033 40.800 -0.049 0.000 1.382 120 D HN 0.018 8.388 8.370 -0.000 0.000 0.444 121 K N -0.197 120.180 120.400 -0.038 0.000 2.044 121 K HA -0.086 4.234 4.320 -0.001 0.000 0.210 121 K C 0.973 177.560 176.600 -0.022 0.000 1.049 121 K CA 1.458 57.727 56.287 -0.029 0.000 0.927 121 K CB -0.006 32.477 32.500 -0.028 0.000 0.713 121 K HN 0.338 8.588 8.250 -0.000 0.000 0.443 122 N N -0.272 118.415 118.700 -0.021 0.000 2.273 122 N HA -0.008 4.731 4.740 -0.001 0.000 0.192 122 N C 0.279 175.780 175.510 -0.016 0.000 1.132 122 N CA 0.506 53.546 53.050 -0.017 0.000 0.887 122 N CB 1.126 39.603 38.487 -0.015 0.000 1.048 122 N HN 0.248 8.628 8.380 -0.000 0.000 0.490 123 T N -2.139 112.404 114.554 -0.019 0.000 2.907 123 T HA 0.596 4.946 4.350 -0.001 0.000 0.290 123 T C -0.476 174.213 174.700 -0.018 0.000 1.066 123 T CA -0.688 61.402 62.100 -0.018 0.000 1.012 123 T CB 2.474 71.331 68.868 -0.018 0.000 1.184 123 T HN -0.275 7.965 8.240 -0.000 0.000 0.522 124 V N 2.662 122.567 119.914 -0.016 0.000 2.334 124 V HA 0.411 4.530 4.120 -0.001 0.000 0.281 124 V C -0.609 175.476 176.094 -0.016 0.000 1.016 124 V CA -0.973 61.318 62.300 -0.015 0.000 0.832 124 V CB 1.016 32.833 31.823 -0.011 0.000 0.999 124 V HN 0.811 9.001 8.190 -0.000 0.000 0.439 125 N N 4.558 123.247 118.700 -0.017 0.000 2.444 125 N HA 0.299 5.038 4.740 -0.001 0.000 0.271 125 N C -0.187 175.316 175.510 -0.012 0.000 1.069 125 N CA -0.257 52.784 53.050 -0.015 0.000 0.965 125 N CB 1.345 39.821 38.487 -0.020 0.000 1.092 125 N HN 0.550 8.930 8.380 -0.000 0.000 0.476 126 K N 1.797 122.191 120.400 -0.010 0.000 2.249 126 K HA 0.348 4.668 4.320 -0.001 0.000 0.280 126 K C -0.132 176.473 176.600 0.008 0.000 1.033 126 K CA -0.259 56.022 56.287 -0.010 0.000 0.946 126 K CB 1.078 33.573 32.500 -0.009 0.000 1.005 126 K HN 0.291 8.541 8.250 -0.000 0.000 0.469 127 L N 3.801 125.030 121.223 0.010 0.000 2.307 127 L HA 0.397 4.737 4.340 -0.001 0.000 0.284 127 L C 0.556 177.517 176.870 0.152 0.000 1.023 127 L CA -0.791 54.088 54.840 0.065 0.000 0.810 127 L CB 1.343 43.438 42.059 0.060 0.000 1.231 127 L HN 0.502 8.732 8.230 -0.000 0.000 0.423 128 R N 1.061 121.652 120.500 0.152 0.000 2.637 128 R HA 0.175 4.514 4.340 -0.001 0.000 0.269 128 R C -0.776 175.632 176.300 0.180 0.000 1.089 128 R CA -0.819 55.376 56.100 0.158 0.000 1.177 128 R CB 0.703 31.070 30.300 0.111 0.000 1.091 128 R HN 0.480 8.750 8.270 -0.000 0.000 0.540 129 D N 0.234 120.663 120.400 0.048 0.000 2.350 129 D HA 0.159 4.799 4.640 -0.001 0.000 0.249 129 D C 0.098 176.183 176.300 -0.359 0.000 1.119 129 D CA 0.439 54.284 54.000 -0.258 0.000 0.886 129 D CB 1.390 42.005 40.800 -0.308 0.000 1.195 129 D HN 0.569 8.939 8.370 -0.000 0.000 0.437 130 G N 1.292 109.769 108.800 -0.537 0.000 2.371 130 G HA2 0.494 4.453 3.960 -0.001 0.000 0.326 130 G HA3 0.494 4.453 3.960 -0.001 0.000 0.326 130 G C -1.287 173.043 174.900 -0.950 0.000 1.127 130 G CA -0.415 44.411 45.100 -0.457 0.000 0.885 130 G HN 0.326 8.616 8.290 -0.000 0.000 0.477 131 Y N 0.499 120.637 120.300 -0.270 0.000 2.391 131 Y HA 0.466 5.015 4.550 -0.001 0.000 0.341 131 Y C 0.180 175.859 175.900 -0.368 0.000 0.965 131 Y CA -0.861 57.078 58.100 -0.268 0.000 1.067 131 Y CB 2.218 40.599 38.460 -0.131 0.000 1.199 131 Y HN 0.250 8.530 8.280 -0.000 0.000 0.450 132 L N 3.844 124.918 121.223 -0.248 0.000 2.325 132 L HA 0.304 4.643 4.340 -0.001 0.000 0.279 132 L C 1.153 177.943 176.870 -0.133 0.000 1.054 132 L CA -0.500 54.142 54.840 -0.330 0.000 0.804 132 L CB 1.406 43.225 42.059 -0.400 0.000 1.200 132 L HN 0.799 9.029 8.230 -0.000 0.000 0.436 133 L N 1.116 122.273 121.223 -0.111 0.000 1.971 133 L HA -0.181 4.158 4.340 -0.001 0.000 0.215 133 L C 1.299 178.226 176.870 0.094 0.000 1.072 133 L CA 1.711 56.574 54.840 0.039 0.000 0.758 133 L CB -0.375 41.763 42.059 0.132 0.000 0.889 133 L HN 0.828 9.058 8.230 -0.000 0.000 0.433 134 S N -1.439 114.372 115.700 0.186 0.000 2.841 134 S HA 0.417 4.886 4.470 -0.001 0.000 0.318 134 S C -0.782 173.947 174.600 0.216 0.000 1.127 134 S CA -0.217 58.106 58.200 0.206 0.000 0.883 134 S CB 2.250 65.601 63.200 0.252 0.000 1.271 134 S HN 0.318 8.628 8.310 -0.000 0.000 0.567 135 D N -1.672 118.848 120.400 0.200 0.000 2.969 135 D HA 0.145 4.784 4.640 -0.001 0.000 0.317 135 D C 0.395 176.794 176.300 0.165 0.000 1.650 135 D CA -0.468 53.659 54.000 0.211 0.000 0.789 135 D CB -0.557 40.327 40.800 0.139 0.000 1.277 135 D HN 0.529 8.899 8.370 -0.000 0.000 0.463 136 K N 1.274 121.754 120.400 0.134 0.000 2.103 136 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 136 K C 1.879 178.501 176.600 0.038 0.000 1.048 136 K CA 1.410 57.735 56.287 0.063 0.000 0.930 136 K CB 0.211 32.727 32.500 0.026 0.000 0.716 136 K HN 0.069 8.319 8.250 -0.000 0.000 0.444 137 K N -0.581 119.850 120.400 0.051 0.000 2.009 137 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 137 K C 1.065 177.494 176.600 -0.284 0.000 1.049 137 K CA 1.821 58.022 56.287 -0.144 0.000 0.929 137 K CB -0.068 32.353 32.500 -0.132 0.000 0.714 137 K HN 0.209 8.459 8.250 -0.000 0.000 0.440 138 Y N 0.281 120.667 120.300 0.143 0.000 2.524 138 Y HA 0.183 4.733 4.550 -0.000 0.000 0.266 138 Y C 1.487 177.486 175.900 0.166 0.000 1.180 138 Y CA -0.180 58.023 58.100 0.171 0.000 1.244 138 Y CB 0.364 38.904 38.460 0.133 0.000 1.125 138 Y HN 0.017 8.297 8.280 -0.000 0.000 0.524 139 K N 0.766 121.274 120.400 0.179 0.000 2.173 139 K HA -0.279 4.040 4.320 -0.001 0.000 0.207 139 K C 1.629 178.252 176.600 0.038 0.000 1.046 139 K CA 1.917 58.256 56.287 0.087 0.000 0.929 139 K CB -0.107 32.411 32.500 0.029 0.000 0.720 139 K HN 0.312 8.562 8.250 -0.000 0.000 0.453 140 D N -0.899 119.540 120.400 0.065 0.000 2.182 140 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 140 D C 0.976 177.131 176.300 -0.241 0.000 0.986 140 D CA 1.052 55.004 54.000 -0.080 0.000 0.847 140 D CB 0.067 40.855 40.800 -0.020 0.000 0.942 140 D HN 0.375 8.745 8.370 -0.000 0.000 0.467 141 W N -0.490 120.829 121.300 0.032 0.000 3.103 141 W HA 0.093 4.752 4.660 -0.001 0.000 0.325 141 W C 2.100 178.599 176.519 -0.034 0.000 1.170 141 W CA 0.376 57.730 57.345 0.015 0.000 1.712 141 W CB 0.220 29.716 29.460 0.060 0.000 1.068 141 W HN -0.053 8.127 8.180 -0.000 0.000 0.592 142 T N -3.138 111.511 114.554 0.157 0.000 2.999 142 T HA -0.038 4.312 4.350 -0.001 0.000 0.247 142 T C 1.455 176.156 174.700 0.002 0.000 1.012 142 T CA 0.719 62.863 62.100 0.073 0.000 1.048 142 T CB -0.412 68.505 68.868 0.082 0.000 1.020 142 T HN 0.245 8.485 8.240 -0.000 0.000 0.478 143 E N 1.084 121.233 120.200 -0.085 0.000 2.339 143 E HA -0.259 4.091 4.350 -0.001 0.000 0.201 143 E C 1.045 177.519 176.600 -0.210 0.000 1.015 143 E CA 1.383 57.669 56.400 -0.189 0.000 0.841 143 E CB -0.509 28.991 29.700 -0.333 0.000 0.754 143 E HN 0.575 8.935 8.360 -0.000 0.000 0.508 144 H N -0.377 118.697 119.070 0.006 0.000 2.486 144 H HA 0.236 4.791 4.556 -0.001 0.000 0.284 144 H C 0.447 175.792 175.328 0.028 0.000 1.103 144 H CA -0.284 55.768 56.048 0.007 0.000 1.089 144 H CB 0.333 30.087 29.762 -0.014 0.000 1.603 144 H HN 0.153 8.433 8.280 -0.000 0.000 0.557 145 N N 0.398 119.180 118.700 0.136 0.000 2.520 145 N HA -0.078 4.661 4.740 -0.001 0.000 0.185 145 N C 1.430 177.022 175.510 0.137 0.000 1.068 145 N CA 0.712 53.845 53.050 0.138 0.000 0.911 145 N CB 0.334 38.892 38.487 0.119 0.000 0.961 145 N HN 0.387 8.767 8.380 -0.000 0.000 0.446 146 Q N -0.288 119.582 119.800 0.117 0.000 2.281 146 Q HA 0.148 4.487 4.340 -0.001 0.000 0.215 146 Q C -0.666 175.382 176.000 0.080 0.000 0.867 146 Q CA 0.208 56.065 55.803 0.091 0.000 0.940 146 Q CB 0.720 29.503 28.738 0.074 0.000 1.111 146 Q HN 0.266 8.536 8.270 -0.000 0.000 0.513 147 D N 1.269 121.723 120.400 0.091 0.000 2.163 147 D HA 0.131 4.770 4.640 -0.001 0.000 0.248 147 D C -0.131 176.178 176.300 0.016 0.000 1.035 147 D CA -0.292 53.740 54.000 0.054 0.000 0.872 147 D CB 1.319 42.161 40.800 0.070 0.000 1.183 147 D HN -0.079 8.291 8.370 -0.000 0.000 0.445 148 Q N 1.355 121.157 119.800 0.003 0.000 2.421 148 Q HA 0.201 4.540 4.340 -0.001 0.000 0.255 148 Q C -0.579 175.401 176.000 -0.032 0.000 1.013 148 Q CA -0.061 55.741 55.803 -0.002 0.000 0.895 148 Q CB 0.630 29.371 28.738 0.005 0.000 1.271 148 Q HN 0.461 8.731 8.270 -0.000 0.000 0.460 149 I N 3.575 124.135 120.570 -0.017 0.000 2.354 149 I HA 0.290 4.460 4.170 -0.001 0.000 0.292 149 I C -0.005 176.106 176.117 -0.009 0.000 0.989 149 I CA -0.775 60.509 61.300 -0.027 0.000 1.188 149 I CB 1.420 39.417 38.000 -0.006 0.000 1.342 149 I HN 0.541 8.751 8.210 -0.000 0.000 0.457 150 K N 4.604 124.991 120.400 -0.022 0.000 2.380 150 K HA 0.022 4.341 4.320 -0.001 0.000 0.267 150 K C 1.145 177.750 176.600 0.007 0.000 0.990 150 K CA -0.250 56.032 56.287 -0.009 0.000 0.946 150 K CB 0.959 33.448 32.500 -0.019 0.000 0.937 150 K HN 0.519 8.769 8.250 -0.000 0.000 0.491 151 K N 1.371 121.779 120.400 0.012 0.000 2.089 151 K HA -0.189 4.131 4.320 -0.001 0.000 0.210 151 K C 1.543 178.156 176.600 0.022 0.000 1.048 151 K CA 2.035 58.335 56.287 0.021 0.000 0.926 151 K CB -0.197 32.314 32.500 0.017 0.000 0.714 151 K HN 0.846 9.096 8.250 -0.000 0.000 0.448 152 G N 0.592 109.401 108.800 0.014 0.000 2.986 152 G HA2 0.016 3.975 3.960 -0.001 0.000 0.213 152 G HA3 0.016 3.975 3.960 -0.001 0.000 0.213 152 G C 0.109 175.019 174.900 0.016 0.000 1.156 152 G CA -0.210 44.899 45.100 0.015 0.000 0.763 152 G HN 0.057 8.347 8.290 -0.000 0.000 0.547 153 K N 0.402 120.809 120.400 0.012 0.000 2.132 153 K HA 0.607 4.926 4.320 -0.001 0.000 0.241 153 K C -0.771 175.837 176.600 0.014 0.000 1.000 153 K CA -0.248 56.042 56.287 0.004 0.000 0.911 153 K CB 1.080 33.571 32.500 -0.015 0.000 1.093 153 K HN -0.081 8.169 8.250 -0.000 0.000 0.460 154 T N 0.254 114.812 114.554 0.006 0.000 2.881 154 T HA 0.630 4.980 4.350 -0.001 0.000 0.290 154 T C -0.887 173.810 174.700 -0.005 0.000 1.000 154 T CA -0.734 61.377 62.100 0.019 0.000 0.978 154 T CB 1.713 70.598 68.868 0.028 0.000 0.997 154 T HN 0.630 8.870 8.240 -0.000 0.000 0.443 155 A N 2.696 125.518 122.820 0.004 0.000 2.430 155 A HA 0.746 5.066 4.320 -0.001 0.000 0.300 155 A C -0.765 176.813 177.584 -0.010 0.000 1.124 155 A CA -0.982 51.048 52.037 -0.012 0.000 0.766 155 A CB 1.258 20.249 19.000 -0.015 0.000 1.328 155 A HN 0.742 8.892 8.150 -0.000 0.000 0.424 156 Q N 0.162 119.904 119.800 -0.097 0.000 2.267 156 Q HA 0.567 4.907 4.340 -0.001 0.000 0.255 156 Q C -0.077 175.938 176.000 0.024 0.000 0.923 156 Q CA -0.211 55.491 55.803 -0.170 0.000 0.925 156 Q CB 1.653 29.859 28.738 -0.887 0.000 1.195 156 Q HN 0.846 9.116 8.270 -0.000 0.000 0.417 160 I N 3.420 123.807 120.570 -0.305 0.000 2.412 160 I HA 0.539 4.709 4.170 -0.001 0.000 0.296 160 I C -1.151 174.577 176.117 -0.647 0.000 0.987 160 I CA -0.707 60.368 61.300 -0.375 0.000 1.180 160 I CB 1.527 39.237 38.000 -0.482 0.000 1.340 160 I HN 0.491 8.701 8.210 -0.000 0.000 0.455 161 Y N 3.053 123.387 120.300 0.058 0.000 2.545 161 Y HA 0.388 4.937 4.550 -0.001 0.000 0.348 161 Y C -0.193 175.807 175.900 0.168 0.000 1.002 161 Y CA -0.953 57.201 58.100 0.090 0.000 1.039 161 Y CB 1.539 40.063 38.460 0.107 0.000 1.271 161 Y HN 0.427 8.707 8.280 -0.000 0.000 0.467 162 E N 2.397 122.767 120.200 0.284 0.000 2.130 162 E HA 0.360 4.710 4.350 -0.001 0.000 0.284 162 E C -1.170 175.451 176.600 0.036 0.000 1.018 162 E CA -0.313 56.158 56.400 0.119 0.000 0.817 162 E CB 0.599 30.359 29.700 0.101 0.000 1.078 162 E HN 0.546 8.906 8.360 -0.000 0.000 0.396 163 L N 4.855 126.047 121.223 -0.052 0.000 2.436 163 L HA 0.339 4.678 4.340 -0.001 0.000 0.265 163 L C 0.271 177.114 176.870 -0.046 0.000 1.168 163 L CA 0.030 54.865 54.840 -0.007 0.000 0.815 163 L CB 0.506 42.582 42.059 0.029 0.000 1.109 163 L HN 0.585 8.815 8.230 -0.000 0.000 0.462 164 R N 2.111 122.591 120.500 -0.034 0.000 2.569 164 R HA 0.643 4.983 4.340 -0.001 0.000 0.293 164 R C -0.358 175.894 176.300 -0.081 0.000 1.186 164 R CA -0.238 55.830 56.100 -0.053 0.000 0.956 164 R CB 1.115 31.393 30.300 -0.037 0.000 1.196 164 R HN 0.783 9.053 8.270 -0.000 0.000 0.444 165 G N 2.725 111.461 108.800 -0.107 0.000 2.627 165 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.214 165 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.214 165 G C -0.797 173.886 174.900 -0.362 0.000 1.331 165 G CA 0.121 45.113 45.100 -0.180 0.000 0.891 165 G HN 0.802 9.092 8.290 -0.000 0.000 0.539 166 D N -0.840 119.220 120.400 -0.566 0.000 2.785 166 D HA 0.468 5.107 4.640 -0.001 0.000 0.324 166 D C 0.819 176.490 176.300 -1.047 0.000 1.523 166 D CA 0.863 54.090 54.000 -1.289 0.000 0.789 166 D CB -0.110 40.282 40.800 -0.680 0.000 1.171 166 D HN 1.073 9.443 8.370 -0.000 0.000 0.447 167 G N -0.055 108.395 108.800 -0.583 0.000 2.522 167 G HA2 0.358 4.317 3.960 -0.001 0.000 0.304 167 G HA3 0.358 4.317 3.960 -0.001 0.000 0.304 167 G C 0.129 174.954 174.900 -0.125 0.000 1.210 167 G CA -0.599 44.346 45.100 -0.258 0.000 0.960 167 G HN 0.014 8.304 8.290 -0.000 0.000 0.497 168 N N -1.323 117.394 118.700 0.029 0.000 2.415 168 N HA 0.307 5.047 4.740 -0.001 0.000 0.248 168 N C -0.401 175.202 175.510 0.155 0.000 1.271 168 N CA -0.167 52.972 53.050 0.150 0.000 0.913 168 N CB 0.913 39.472 38.487 0.120 0.000 1.129 168 N HN 0.154 8.534 8.380 -0.000 0.000 0.444 169 I N 1.262 121.980 120.570 0.247 0.000 2.525 169 I HA 0.298 4.467 4.170 -0.001 0.000 0.301 169 I C -0.297 175.987 176.117 0.277 0.000 0.992 169 I CA -0.619 60.836 61.300 0.258 0.000 1.162 169 I CB 1.043 39.241 38.000 0.331 0.000 1.332 169 I HN 0.342 8.552 8.210 -0.000 0.000 0.458 170 N N 6.445 125.260 118.700 0.192 0.000 2.354 170 N HA 0.375 5.114 4.740 -0.001 0.000 0.287 170 N C -1.094 174.488 175.510 0.120 0.000 1.016 170 N CA -0.553 52.586 53.050 0.148 0.000 0.871 170 N CB 2.613 41.139 38.487 0.067 0.000 1.299 170 N HN 0.468 8.848 8.380 -0.000 0.000 0.482 171 L N 2.739 124.058 121.223 0.161 0.000 2.260 171 L HA 0.331 4.671 4.340 -0.001 0.000 0.289 171 L C -0.555 176.323 176.870 0.013 0.000 1.057 171 L CA -0.488 54.370 54.840 0.030 0.000 0.811 171 L CB 0.184 42.307 42.059 0.107 0.000 1.184 171 L HN 0.377 8.607 8.230 -0.000 0.000 0.429 172 N N 3.832 122.520 118.700 -0.020 0.000 2.472 172 N HA 0.561 5.301 4.740 -0.001 0.000 0.289 172 N C -1.125 174.407 175.510 0.037 0.000 1.156 172 N CA -0.449 52.613 53.050 0.019 0.000 0.940 172 N CB 2.426 40.931 38.487 0.030 0.000 1.200 172 N HN 0.284 8.664 8.380 -0.000 0.000 0.511 173 V N 1.292 121.240 119.914 0.057 0.000 2.709 173 V HA 0.393 4.513 4.120 -0.001 0.000 0.308 173 V C -0.621 175.529 176.094 0.093 0.000 1.062 173 V CA -0.680 61.644 62.300 0.039 0.000 0.901 173 V CB 1.946 33.775 31.823 0.009 0.000 1.003 173 V HN 0.848 9.038 8.190 -0.000 0.000 0.425 174 H N 2.385 121.508 119.070 0.087 0.000 2.895 174 H HA 0.591 5.146 4.556 -0.001 0.000 0.373 174 H C -1.145 174.288 175.328 0.174 0.000 1.174 174 H CA -1.092 55.004 56.048 0.082 0.000 1.144 174 H CB 1.805 31.583 29.762 0.027 0.000 1.793 174 H HN 0.486 8.766 8.280 -0.000 0.000 0.551 175 K N 0.795 121.339 120.400 0.240 0.000 2.187 175 K HA -0.045 4.275 4.320 -0.001 0.000 0.247 175 K C 0.775 177.582 176.600 0.346 0.000 1.019 175 K CA -0.217 56.236 56.287 0.276 0.000 0.893 175 K CB 1.000 33.621 32.500 0.201 0.000 1.025 175 K HN 0.523 8.773 8.250 -0.000 0.000 0.500 176 Y N 1.306 121.749 120.300 0.239 0.000 1.977 176 Y HA -0.404 4.146 4.550 -0.001 0.000 0.264 176 Y C 2.756 178.663 175.900 0.011 0.000 1.167 176 Y CA 2.536 60.642 58.100 0.010 0.000 1.102 176 Y CB -0.416 38.073 38.460 0.048 0.000 0.948 176 Y HN 0.691 8.971 8.280 -0.000 0.000 0.489 177 S N -0.346 115.540 115.700 0.310 0.000 2.325 177 S HA -0.091 4.378 4.470 -0.001 0.000 0.213 177 S C 0.231 174.861 174.600 0.049 0.000 1.031 177 S CA 0.772 59.064 58.200 0.154 0.000 0.984 177 S CB -0.504 62.824 63.200 0.213 0.000 0.939 177 S HN 0.499 8.809 8.310 -0.000 0.000 0.438 178 E N 2.198 122.454 120.200 0.093 0.000 2.360 178 E HA 0.083 4.432 4.350 -0.001 0.000 0.269 178 E C 0.059 176.667 176.600 0.014 0.000 1.022 178 E CA 0.215 56.638 56.400 0.038 0.000 0.887 178 E CB 0.504 30.238 29.700 0.056 0.000 0.990 178 E HN 0.455 8.815 8.360 -0.000 0.000 0.426 179 D N 3.017 123.331 120.400 -0.143 0.000 2.463 179 D HA -0.031 4.608 4.640 -0.001 0.000 0.224 179 D C -0.207 176.001 176.300 -0.154 0.000 1.174 179 D CA -0.379 53.396 54.000 -0.375 0.000 0.829 179 D CB 0.078 40.515 40.800 -0.604 0.000 0.993 179 D HN 0.196 8.566 8.370 -0.000 0.000 0.497 180 K N 1.096 121.472 120.400 -0.040 0.000 2.436 180 K HA 0.043 4.362 4.320 -0.001 0.000 0.282 180 K C -0.314 176.318 176.600 0.053 0.000 1.044 180 K CA 0.028 56.316 56.287 0.001 0.000 1.028 180 K CB 0.311 32.819 32.500 0.015 0.000 0.919 180 K HN -0.138 8.112 8.250 -0.000 0.000 0.474 181 T N 3.401 117.980 114.554 0.042 0.000 2.902 181 T HA 0.006 4.356 4.350 -0.001 0.000 0.301 181 T C 1.099 175.831 174.700 0.053 0.000 1.012 181 T CA -0.469 61.670 62.100 0.065 0.000 1.151 181 T CB 1.072 69.962 68.868 0.036 0.000 0.946 181 T HN 0.436 8.676 8.240 -0.000 0.000 0.542 182 V N 2.056 122.007 119.914 0.061 0.000 3.379 182 V HA 0.227 4.346 4.120 -0.001 0.000 0.249 182 V C 0.599 176.704 176.094 0.019 0.000 1.184 182 V CA 0.589 62.913 62.300 0.039 0.000 1.106 182 V CB 0.293 32.144 31.823 0.046 0.000 0.826 182 V HN 0.854 9.044 8.190 -0.000 0.000 0.465 183 D N -2.027 118.385 120.400 0.020 0.000 2.694 183 D HA 0.435 5.075 4.640 -0.001 0.000 0.260 183 D C -1.388 174.918 176.300 0.011 0.000 1.250 183 D CA 0.165 54.169 54.000 0.007 0.000 0.763 183 D CB 2.353 43.150 40.800 -0.004 0.000 1.311 183 D HN 0.013 8.383 8.370 -0.000 0.000 0.420 184 S N 0.308 116.009 115.700 0.003 0.000 2.588 184 S HA 0.656 5.125 4.470 -0.001 0.000 0.269 184 S C -1.839 172.753 174.600 -0.013 0.000 1.157 184 S CA -0.672 57.531 58.200 0.005 0.000 0.824 184 S CB 1.609 64.812 63.200 0.004 0.000 1.126 184 S HN 0.454 8.764 8.310 -0.000 0.000 0.464 185 K N 1.047 121.441 120.400 -0.010 0.000 2.498 185 K HA 0.719 5.038 4.320 -0.001 0.000 0.254 185 K C -1.481 175.029 176.600 -0.150 0.000 0.933 185 K CA -0.451 55.772 56.287 -0.108 0.000 0.806 185 K CB 2.015 34.450 32.500 -0.107 0.000 1.301 185 K HN 0.526 8.776 8.250 -0.000 0.000 0.432 186 S N 2.008 117.513 115.700 -0.324 0.000 2.568 186 S HA 0.680 5.149 4.470 -0.001 0.000 0.302 186 S C -1.536 172.759 174.600 -0.509 0.000 1.082 186 S CA -0.550 57.527 58.200 -0.205 0.000 1.009 186 S CB 0.555 63.711 63.200 -0.073 0.000 1.069 186 S HN 0.407 8.717 8.310 -0.000 0.000 0.500 187 F N 1.639 121.642 119.950 0.089 0.000 2.547 187 F HA 0.418 4.945 4.527 -0.001 0.000 0.316 187 F C 0.360 176.214 175.800 0.090 0.000 1.121 187 F CA -0.950 57.100 58.000 0.082 0.000 0.911 187 F CB 1.391 40.443 39.000 0.087 0.000 1.179 187 F HN 0.202 8.502 8.300 -0.000 0.000 0.443 188 K N 3.206 123.737 120.400 0.220 0.000 2.379 188 K HA 0.060 4.379 4.320 -0.001 0.000 0.284 188 K C 0.705 177.433 176.600 0.212 0.000 1.044 188 K CA -0.075 56.323 56.287 0.185 0.000 0.974 188 K CB 0.739 33.309 32.500 0.116 0.000 0.962 188 K HN 0.692 8.942 8.250 -0.000 0.000 0.474 189 F N 3.079 123.077 119.950 0.080 0.000 2.146 189 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 189 F C 2.357 178.180 175.800 0.038 0.000 1.096 189 F CA 2.058 60.089 58.000 0.052 0.000 1.275 189 F CB -0.110 38.911 39.000 0.036 0.000 1.008 189 F HN 0.639 8.939 8.300 -0.000 0.000 0.480 190 S N -0.263 115.584 115.700 0.246 0.000 2.423 190 S HA -0.261 4.209 4.470 -0.001 0.000 0.238 190 S C 1.531 176.139 174.600 0.014 0.000 1.028 190 S CA 1.577 59.859 58.200 0.136 0.000 1.000 190 S CB -0.648 62.630 63.200 0.130 0.000 0.797 190 S HN 0.516 8.826 8.310 -0.000 0.000 0.487 191 K N 0.540 120.942 120.400 0.003 0.000 2.399 191 K HA 0.377 4.696 4.320 -0.001 0.000 0.204 191 K C -0.355 176.219 176.600 -0.043 0.000 1.023 191 K CA -0.148 56.134 56.287 -0.007 0.000 1.127 191 K CB 0.243 32.761 32.500 0.030 0.000 0.856 191 K HN 0.387 8.637 8.250 -0.000 0.000 0.514 192 L N 1.875 123.021 121.223 -0.128 0.000 2.326 192 L HA 0.205 4.545 4.340 -0.001 0.000 0.278 192 L C 0.387 177.178 176.870 -0.133 0.000 1.092 192 L CA -0.355 54.395 54.840 -0.150 0.000 0.810 192 L CB 0.759 42.646 42.059 -0.287 0.000 1.153 192 L HN -0.072 8.158 8.230 -0.000 0.000 0.439 193 K N 0.946 121.305 120.400 -0.068 0.000 2.202 193 K HA 0.305 4.625 4.320 -0.001 0.000 0.264 193 K C -0.170 176.422 176.600 -0.013 0.000 1.010 193 K CA -0.206 56.052 56.287 -0.049 0.000 0.940 193 K CB 1.192 33.657 32.500 -0.060 0.000 0.983 193 K HN 0.459 8.709 8.250 -0.000 0.000 0.475 194 T N 1.843 116.392 114.554 -0.007 0.000 2.890 194 T HA 0.186 4.536 4.350 -0.001 0.000 0.295 194 T C -1.426 173.311 174.700 0.063 0.000 0.993 194 T CA -0.807 61.313 62.100 0.033 0.000 0.979 194 T CB 0.501 69.362 68.868 -0.012 0.000 0.967 194 T HN 0.472 8.712 8.240 -0.000 0.000 0.441 195 E N 4.566 124.850 120.200 0.140 0.000 2.151 195 E HA 0.331 4.681 4.350 -0.001 0.000 0.275 195 E C -0.390 176.326 176.600 0.193 0.000 0.936 195 E CA -1.005 55.482 56.400 0.146 0.000 0.777 195 E CB 1.386 31.199 29.700 0.188 0.000 1.108 195 E HN 0.620 8.980 8.360 -0.000 0.000 0.401 196 D N 1.272 121.765 120.400 0.155 0.000 2.356 196 D HA 0.331 4.970 4.640 -0.001 0.000 0.258 196 D C -0.509 175.974 176.300 0.306 0.000 1.279 196 D CA 0.256 54.368 54.000 0.188 0.000 1.016 196 D CB 0.600 41.469 40.800 0.114 0.000 1.107 196 D HN 0.225 8.595 8.370 -0.000 0.000 0.544 197 F N 0.000 120.002 119.950 0.087 0.000 2.286 197 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 197 F CA 0.000 58.053 58.000 0.088 0.000 1.383 197 F CB 0.000 39.075 39.000 0.125 0.000 1.145 197 F HN 0.000 8.300 8.300 -0.000 0.000 0.574