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 1x5c_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPVK VLVGKNFEDV AFDEKKNVFV EFYAPWCGHC KQLAPIWDKL DATA SEQUENCE GETYKDHENI VIAKMDSTAN EVEAVKVHSF PTLKFFPASA DRTVIDYNGE DATA SEQUENCE RTLDGFKKFL ESGGQSGPSS G 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 S N 0.835 116.533 115.700 -0.004 0.000 2.341 2 S HA 0.200 4.668 4.470 -0.004 0.000 0.216 2 S C 0.472 175.070 174.600 -0.004 0.000 1.034 2 S CA 0.944 59.142 58.200 -0.004 0.000 0.964 2 S CB 0.304 63.502 63.200 -0.003 0.000 0.882 2 S HN 0.453 8.760 8.310 -0.004 0.000 0.469 3 S N -0.471 115.227 115.700 -0.004 0.000 2.545 3 S HA 0.415 4.883 4.470 -0.004 0.000 0.259 3 S C -1.016 173.582 174.600 -0.003 0.000 1.092 3 S CA -0.385 57.813 58.200 -0.003 0.000 1.054 3 S CB 0.667 63.865 63.200 -0.002 0.000 1.146 3 S HN -0.008 8.300 8.310 -0.004 0.000 0.447 4 G N 3.400 112.198 108.800 -0.004 0.000 2.521 4 G HA2 0.504 4.461 3.960 -0.004 0.000 0.323 4 G HA3 0.504 4.461 3.960 -0.005 0.000 0.323 4 G C -1.137 173.761 174.900 -0.004 0.000 1.211 4 G CA -0.383 44.715 45.100 -0.004 0.000 0.979 4 G HN 0.470 8.757 8.290 -0.005 0.000 0.490 5 S N -1.595 114.104 115.700 -0.003 0.000 3.171 5 S HA 0.026 4.494 4.470 -0.002 0.000 0.258 5 S C 0.135 174.734 174.600 -0.003 0.000 1.083 5 S CA -0.151 58.048 58.200 -0.002 0.000 0.801 5 S CB 0.602 63.802 63.200 -0.001 0.000 0.831 5 S HN 0.048 8.356 8.310 -0.003 0.000 0.462 6 S N 3.463 119.162 115.700 -0.003 0.000 2.537 6 S HA -0.073 4.396 4.470 -0.002 0.000 0.280 6 S C 0.081 174.677 174.600 -0.007 0.000 1.335 6 S CA 0.797 58.995 58.200 -0.004 0.000 1.025 6 S CB 0.482 63.679 63.200 -0.004 0.000 0.836 6 S HN -0.291 8.018 8.310 -0.003 0.000 0.523 7 G N -0.725 108.070 108.800 -0.009 0.000 2.730 7 G HA2 0.306 4.258 3.960 -0.014 0.000 0.289 7 G HA3 0.306 4.259 3.960 -0.012 0.000 0.289 7 G C -1.095 173.792 174.900 -0.021 0.000 1.341 7 G CA -1.262 43.830 45.100 -0.014 0.000 0.932 7 G HN -0.133 8.152 8.290 -0.007 0.000 0.481 8 P HA -0.066 4.330 4.420 -0.039 0.000 0.215 8 P C -1.728 175.530 177.300 -0.071 0.000 1.157 8 P CA 1.146 64.218 63.100 -0.047 0.000 0.859 8 P CB 0.669 32.337 31.700 -0.054 0.000 0.786 9 V N -2.930 116.939 119.914 -0.076 0.000 2.540 9 V HA 0.075 4.118 4.120 -0.129 0.000 0.302 9 V C -1.022 175.051 176.094 -0.034 0.000 1.035 9 V CA -2.324 59.916 62.300 -0.100 0.000 0.873 9 V CB 2.151 33.877 31.823 -0.161 0.000 0.992 9 V HN -0.710 7.447 8.190 -0.054 0.000 0.428 10 K N 7.152 127.534 120.400 -0.031 0.000 2.414 10 K HA -0.019 4.300 4.320 -0.003 0.000 0.272 10 K C -0.972 175.638 176.600 0.017 0.000 0.993 10 K CA 0.678 56.962 56.287 -0.006 0.000 0.964 10 K CB 0.965 33.458 32.500 -0.012 0.000 0.925 10 K HN -0.145 8.072 8.250 -0.055 0.000 0.487 11 V N 3.949 123.875 119.914 0.020 0.000 2.294 11 V HA 0.224 4.527 4.120 0.040 -0.158 0.272 11 V C -0.552 175.555 176.094 0.023 0.000 1.027 11 V CA -0.951 61.366 62.300 0.028 0.000 0.823 11 V CB 0.225 32.067 31.823 0.031 0.000 1.030 11 V HN 0.159 8.358 8.190 0.015 0.000 0.457 12 L N 7.757 128.990 121.223 0.017 0.000 2.371 12 L HA 0.094 4.479 4.340 0.074 0.000 0.272 12 L C -0.886 176.009 176.870 0.041 0.000 1.124 12 L CA -0.334 54.543 54.840 0.062 0.000 0.816 12 L CB 0.536 42.680 42.059 0.142 0.000 1.129 12 L HN 0.171 8.398 8.230 -0.004 0.000 0.448 13 V N -3.232 116.736 119.914 0.090 0.000 3.074 13 V HA 0.316 4.436 4.120 0.000 0.000 0.314 13 V C -0.050 176.113 176.094 0.115 0.000 1.117 13 V CA -3.172 59.162 62.300 0.056 0.000 1.014 13 V CB 3.026 34.874 31.823 0.042 0.000 1.057 13 V HN -0.326 7.941 8.190 0.127 0.000 0.438 14 G N -0.748 108.087 108.800 0.059 0.000 2.708 14 G HA2 -0.268 3.763 3.960 0.118 0.000 0.210 14 G HA3 -0.268 3.718 3.960 0.043 0.000 0.210 14 G C -0.131 174.839 174.900 0.117 0.000 1.141 14 G CA 1.674 46.826 45.100 0.086 0.000 0.788 14 G HN 0.081 8.683 8.290 0.017 -0.301 0.531 15 K N -1.478 118.982 120.400 0.101 0.000 2.141 15 K HA -0.071 4.295 4.320 0.078 0.000 0.202 15 K C -0.805 175.854 176.600 0.098 0.000 1.045 15 K CA 1.177 57.515 56.287 0.084 0.000 0.971 15 K CB 0.353 32.888 32.500 0.057 0.000 0.795 15 K HN -0.162 8.039 8.250 0.090 0.103 0.459 16 N N -3.603 115.163 118.700 0.109 0.000 2.377 16 N HA 0.082 4.869 4.740 0.078 0.000 0.259 16 N C -0.030 175.544 175.510 0.106 0.000 1.332 16 N CA -0.721 52.382 53.050 0.088 0.000 0.877 16 N CB 0.834 39.353 38.487 0.053 0.000 1.299 16 N HN -0.796 7.652 8.380 0.114 0.000 0.501 17 F N 3.797 123.767 119.950 0.033 0.000 2.025 17 F HA -0.519 3.966 4.527 -0.003 0.041 0.297 17 F C 0.110 175.935 175.800 0.042 0.000 1.132 17 F CA 5.042 63.056 58.000 0.024 0.000 1.191 17 F CB -0.211 38.812 39.000 0.038 0.000 0.963 17 F HN 0.019 8.500 8.300 0.302 0.000 0.481 18 E N -1.788 118.126 120.200 -0.477 0.000 2.204 18 E HA -0.329 3.482 4.350 -0.899 0.000 0.195 18 E C 1.098 177.611 176.600 -0.146 0.000 0.990 18 E CA 3.333 59.479 56.400 -0.424 0.000 0.821 18 E CB -1.444 28.274 29.700 0.030 0.000 0.750 18 E HN 0.342 8.727 8.360 0.042 0.000 0.477 19 D N -3.333 117.025 120.400 -0.070 0.000 2.144 19 D HA -0.195 4.441 4.640 -0.006 0.000 0.199 19 D C 0.899 177.180 176.300 -0.033 0.000 0.984 19 D CA 2.681 56.667 54.000 -0.022 0.000 0.834 19 D CB -0.191 40.613 40.800 0.007 0.000 0.955 19 D HN -0.054 8.168 8.370 -0.040 0.124 0.465 20 V N -1.788 118.088 119.914 -0.063 0.000 2.599 20 V HA -0.091 4.118 4.120 -0.020 -0.100 0.237 20 V C 1.374 177.420 176.094 -0.080 0.000 1.081 20 V CA 1.128 63.401 62.300 -0.046 0.000 1.107 20 V CB 0.726 32.538 31.823 -0.019 0.000 0.808 20 V HN -0.368 7.663 8.190 -0.086 0.108 0.486 21 A N 0.818 123.528 122.820 -0.184 0.000 1.859 21 A HA -0.264 4.009 4.320 -0.078 0.000 0.218 21 A C 0.340 177.864 177.584 -0.100 0.000 1.209 21 A CA 2.770 54.693 52.037 -0.190 0.000 0.639 21 A CB -0.079 18.661 19.000 -0.433 0.000 0.835 21 A HN -0.003 7.931 8.150 -0.221 0.084 0.450 22 F N -1.970 117.862 119.950 -0.197 0.000 2.600 22 F HA -0.087 4.367 4.527 -0.121 0.000 0.345 22 F C -1.085 174.649 175.800 -0.108 0.000 1.271 22 F CA -0.252 57.633 58.000 -0.190 0.000 1.138 22 F CB -1.349 37.453 39.000 -0.331 0.000 1.449 22 F HN -0.804 7.215 8.300 -0.468 0.000 0.645 23 D N 2.604 123.081 120.400 0.128 0.000 2.498 23 D HA 0.275 4.947 4.640 0.053 0.000 0.247 23 D C -1.206 175.132 176.300 0.063 0.000 1.070 23 D CA -1.034 53.006 54.000 0.067 0.000 0.842 23 D CB 3.438 44.262 40.800 0.041 0.000 1.361 23 D HN -0.566 7.893 8.370 0.149 0.000 0.484 24 E N 3.609 123.833 120.200 0.040 0.000 2.404 24 E HA -0.268 4.104 4.350 0.036 0.000 0.261 24 E C -0.306 176.318 176.600 0.039 0.000 1.074 24 E CA 0.804 57.224 56.400 0.034 0.000 0.917 24 E CB 0.496 30.206 29.700 0.018 0.000 0.965 24 E HN 0.286 8.665 8.360 0.031 0.000 0.433 25 K N -2.306 118.120 120.400 0.043 0.000 3.003 25 K HA -0.337 4.016 4.320 0.055 0.000 0.257 25 K C -1.304 175.331 176.600 0.057 0.000 0.958 25 K CA 1.281 57.597 56.287 0.049 0.000 0.707 25 K CB -1.698 30.827 32.500 0.041 0.000 1.279 25 K HN 0.419 8.694 8.250 0.041 0.000 0.479 26 K N -2.538 117.896 120.400 0.057 0.000 2.588 26 K HA 0.105 4.466 4.320 0.067 0.000 0.250 26 K C -1.817 174.799 176.600 0.026 0.000 0.972 26 K CA -0.692 55.626 56.287 0.053 0.000 0.821 26 K CB 2.573 35.100 32.500 0.044 0.000 1.249 26 K HN -0.726 7.541 8.250 0.057 0.017 0.442 27 N N 8.498 127.210 118.700 0.020 0.000 2.555 27 N HA 0.250 5.072 4.740 -0.222 -0.215 0.244 27 N C -1.290 174.127 175.510 -0.156 0.000 1.114 27 N CA -0.262 52.729 53.050 -0.098 0.000 0.963 27 N CB 0.356 38.919 38.487 0.127 0.000 1.276 27 N HN 0.390 8.707 8.380 0.063 0.101 0.510 28 V N 4.831 124.625 119.914 -0.199 0.000 2.383 28 V HA 0.385 4.679 4.120 -0.103 -0.236 0.275 28 V C -1.129 174.791 176.094 -0.289 0.000 1.036 28 V CA -1.557 60.644 62.300 -0.165 0.000 0.889 28 V CB 0.020 31.789 31.823 -0.089 0.000 0.985 28 V HN -0.254 7.834 8.190 -0.170 0.000 0.459 29 F N 10.871 130.616 119.950 -0.342 0.000 2.303 29 F HA 0.357 4.636 4.527 -0.414 0.000 0.368 29 F C -1.701 173.966 175.800 -0.221 0.000 1.105 29 F CA -3.495 54.336 58.000 -0.282 0.000 1.153 29 F CB 0.622 39.585 39.000 -0.062 0.000 1.362 29 F HN -0.013 8.284 8.300 -0.005 0.000 0.511 30 V N 7.280 126.838 119.914 -0.593 0.000 3.083 30 V HA 0.306 4.321 4.120 -0.397 -0.133 0.306 30 V C -1.109 174.447 176.094 -0.897 0.000 1.077 30 V CA -1.377 60.528 62.300 -0.659 0.000 1.073 30 V CB 1.373 32.724 31.823 -0.787 0.000 1.081 30 V HN -0.017 7.670 8.190 -0.839 0.000 0.474 31 E N 2.142 121.743 120.200 -0.999 0.000 2.316 31 E HA 0.308 4.089 4.350 -1.117 -0.101 0.254 31 E C -1.252 174.818 176.600 -0.884 0.000 0.902 31 E CA -1.339 54.281 56.400 -1.299 0.000 0.801 31 E CB 2.329 30.406 29.700 -2.705 0.000 1.270 31 E HN -0.175 7.711 8.360 -0.789 0.000 0.414 32 F N 7.151 126.836 119.950 -0.441 0.000 2.464 32 F HA 0.459 4.956 4.527 -0.441 -0.235 0.353 32 F C -0.250 175.407 175.800 -0.239 0.000 1.191 32 F CA -0.488 57.326 58.000 -0.309 0.000 1.147 32 F CB -0.828 38.122 39.000 -0.082 0.000 1.294 32 F HN 0.878 9.057 8.300 -0.202 0.000 0.583 33 Y N 1.610 121.736 120.300 -0.290 0.000 2.596 33 Y HA 0.484 4.875 4.550 -0.265 0.000 0.326 33 Y C -2.435 173.086 175.900 -0.630 0.000 1.167 33 Y CA -3.466 54.407 58.100 -0.379 0.000 1.246 33 Y CB 2.555 40.777 38.460 -0.397 0.000 1.347 33 Y HN -0.321 7.495 8.280 -0.773 0.000 0.515 34 A N -3.119 119.422 122.820 -0.466 0.000 2.371 34 A HA 0.432 4.093 4.320 -1.099 0.000 0.311 34 A C -2.195 175.001 177.584 -0.647 0.000 1.068 34 A CA -4.074 47.335 52.037 -1.047 0.000 0.744 34 A CB 1.932 19.703 19.000 -2.048 0.000 1.239 34 A HN 0.171 8.187 8.150 -0.223 0.000 0.435 35 P HA -0.074 4.291 4.420 -0.091 0.000 0.234 35 P C -1.054 176.175 177.300 -0.118 0.000 1.167 35 P CA 0.836 63.811 63.100 -0.208 0.000 0.763 35 P CB 0.591 32.262 31.700 -0.049 0.000 0.835 36 W N -6.157 115.138 121.300 -0.008 0.000 3.178 36 W HA 0.121 4.785 4.660 0.006 0.000 0.241 36 W C -1.539 174.997 176.519 0.028 0.000 1.122 36 W CA -2.263 55.084 57.345 0.003 0.000 1.595 36 W CB -1.217 28.241 29.460 -0.004 0.000 0.918 36 W HN -0.775 6.530 8.180 -1.321 0.083 0.700 37 C N 3.462 122.751 119.300 -0.018 0.000 2.409 37 C HA -0.276 4.441 4.460 0.428 0.000 0.399 37 C C 1.438 176.491 174.990 0.105 0.000 1.505 37 C CA 0.645 59.734 59.018 0.119 0.000 1.435 37 C CB 0.876 28.526 27.740 -0.150 0.000 2.462 37 C HN -0.087 7.596 8.230 -0.912 0.000 0.619 38 G N 6.658 115.570 108.800 0.186 0.000 2.514 38 G HA2 -0.294 3.700 3.960 0.055 0.000 0.217 38 G HA3 -0.294 3.711 3.960 0.075 0.000 0.217 38 G C 0.988 175.922 174.900 0.056 0.000 1.198 38 G CA 1.810 46.965 45.100 0.091 0.000 0.780 38 G HN 0.708 9.154 8.290 0.260 0.000 0.565 39 H N 0.380 119.478 119.070 0.047 0.000 2.394 39 H HA -0.278 4.300 4.556 0.037 0.000 0.297 39 H C 2.276 177.611 175.328 0.011 0.000 1.113 39 H CA 2.846 58.918 56.048 0.039 0.000 1.277 39 H CB -0.124 29.674 29.762 0.061 0.000 1.370 39 H HN 0.114 8.642 8.280 0.415 0.000 0.506 40 C N -2.098 117.268 119.300 0.111 0.000 2.446 40 C HA -0.249 4.220 4.460 0.015 0.000 0.277 40 C C 2.197 177.148 174.990 -0.064 0.000 1.275 40 C CA 3.850 62.867 59.018 -0.001 0.000 1.727 40 C CB -0.373 27.325 27.740 -0.070 0.000 2.010 40 C HN -0.231 7.973 8.230 0.136 0.107 0.486 41 K N -1.195 119.170 120.400 -0.057 0.000 2.286 41 K HA -0.312 3.933 4.320 -0.125 0.000 0.203 41 K C 1.328 177.892 176.600 -0.060 0.000 1.045 41 K CA 2.596 58.837 56.287 -0.077 0.000 0.935 41 K CB -0.703 31.770 32.500 -0.044 0.000 0.737 41 K HN -0.281 7.860 8.250 -0.027 0.092 0.460 42 Q N -3.853 115.930 119.800 -0.029 0.000 2.354 42 Q HA -0.074 4.257 4.340 -0.016 0.000 0.203 42 Q C 1.365 177.375 176.000 0.017 0.000 0.933 42 Q CA 1.336 57.134 55.803 -0.009 0.000 0.901 42 Q CB 0.613 29.349 28.738 -0.003 0.000 1.007 42 Q HN -0.560 7.539 8.270 -0.015 0.162 0.495 43 L N -0.013 121.216 121.223 0.010 0.000 2.418 43 L HA -0.089 4.325 4.340 0.122 0.000 0.218 43 L C 0.773 177.653 176.870 0.018 0.000 1.125 43 L CA 0.556 55.425 54.840 0.048 0.000 0.835 43 L CB -0.376 41.689 42.059 0.010 0.000 0.953 43 L HN 0.196 8.238 8.230 -0.013 0.180 0.454 44 A N 0.602 123.367 122.820 -0.091 0.000 1.873 44 A HA -0.209 3.963 4.320 -0.246 0.000 0.218 44 A C -0.882 176.689 177.584 -0.021 0.000 1.193 44 A CA 4.668 56.617 52.037 -0.145 0.000 0.629 44 A CB -2.813 16.066 19.000 -0.201 0.000 0.826 44 A HN -0.053 7.992 8.150 -0.106 0.042 0.447 45 P HA -0.155 4.268 4.420 0.005 0.000 0.214 45 P C 1.412 178.754 177.300 0.070 0.000 1.162 45 P CA 2.378 65.491 63.100 0.022 0.000 0.874 45 P CB -0.298 31.409 31.700 0.012 0.000 0.784 46 I N -2.626 118.013 120.570 0.115 0.000 2.264 46 I HA -0.469 3.785 4.170 0.140 0.000 0.248 46 I C 1.810 178.079 176.117 0.254 0.000 1.111 46 I CA 4.391 65.803 61.300 0.187 0.000 1.382 46 I CB -0.332 37.811 38.000 0.238 0.000 1.060 46 I HN -0.952 7.316 8.210 0.096 0.000 0.418 47 W N -0.244 121.057 121.300 0.002 0.000 2.436 47 W HA -0.426 4.166 4.660 -0.113 0.000 0.284 47 W C 0.948 177.415 176.519 -0.086 0.000 1.225 47 W CA 2.648 59.934 57.345 -0.098 0.000 1.271 47 W CB 0.950 30.290 29.460 -0.200 0.000 1.114 47 W HN 0.464 8.709 8.180 0.312 0.123 0.559 48 D N -0.539 119.873 120.400 0.021 0.000 2.224 48 D HA -0.249 4.320 4.640 -0.118 0.000 0.205 48 D C 2.059 178.316 176.300 -0.072 0.000 0.965 48 D CA 3.232 57.196 54.000 -0.060 0.000 0.852 48 D CB -0.212 40.577 40.800 -0.018 0.000 0.947 48 D HN -0.493 7.840 8.370 0.103 0.099 0.494 49 K N -1.157 119.229 120.400 -0.024 0.000 2.228 49 K HA -0.167 4.145 4.320 -0.014 0.000 0.202 49 K C 1.945 178.539 176.600 -0.010 0.000 1.051 49 K CA 2.963 59.247 56.287 -0.005 0.000 0.960 49 K CB 0.022 32.542 32.500 0.034 0.000 0.743 49 K HN -0.079 8.059 8.250 0.015 0.121 0.458 50 L N -1.350 119.843 121.223 -0.049 0.000 2.202 50 L HA 0.107 4.505 4.340 0.097 0.000 0.205 50 L C 1.423 178.233 176.870 -0.099 0.000 1.083 50 L CA 2.068 56.892 54.840 -0.027 0.000 0.790 50 L CB -0.038 41.985 42.059 -0.061 0.000 0.942 50 L HN -0.749 7.302 8.230 -0.084 0.129 0.452 51 G N -1.822 106.789 108.800 -0.314 0.000 2.440 51 G HA2 -0.399 3.372 3.960 -0.315 0.000 0.218 51 G HA3 -0.399 3.350 3.960 -0.352 0.000 0.218 51 G C 1.429 176.275 174.900 -0.090 0.000 1.154 51 G CA 2.087 47.019 45.100 -0.280 0.000 0.767 51 G HN -0.149 7.900 8.290 -0.403 0.000 0.552 52 E N 0.215 120.370 120.200 -0.076 0.000 2.204 52 E HA -0.235 4.091 4.350 -0.041 0.000 0.195 52 E C 2.496 179.070 176.600 -0.043 0.000 0.990 52 E CA 2.330 58.702 56.400 -0.046 0.000 0.821 52 E CB -0.709 28.965 29.700 -0.043 0.000 0.750 52 E HN -0.549 7.753 8.360 -0.097 0.000 0.477 53 T N 1.401 115.929 114.554 -0.043 0.000 2.857 53 T HA -0.261 3.990 4.350 -0.165 0.000 0.266 53 T C 0.521 175.033 174.700 -0.314 0.000 1.048 53 T CA 3.382 65.379 62.100 -0.173 0.000 1.139 53 T CB 0.382 69.141 68.868 -0.182 0.000 0.874 53 T HN -0.575 7.507 8.240 -0.011 0.151 0.455 54 Y N -3.350 116.943 120.300 -0.012 0.000 2.734 54 Y HA 0.177 4.831 4.550 0.173 0.000 0.278 54 Y C -0.575 175.337 175.900 0.021 0.000 1.108 54 Y CA -1.353 56.767 58.100 0.035 0.000 1.211 54 Y CB -0.866 37.540 38.460 -0.091 0.000 1.182 54 Y HN -0.716 7.585 8.280 0.200 0.099 0.547 55 K N -1.039 119.414 120.400 0.088 0.000 2.228 55 K HA -0.177 4.166 4.320 0.039 0.000 0.202 55 K C 0.112 176.745 176.600 0.056 0.000 1.051 55 K CA 2.312 58.626 56.287 0.045 0.000 0.960 55 K CB 0.032 32.533 32.500 0.002 0.000 0.743 55 K HN -0.915 7.193 8.250 0.039 0.165 0.458 56 D N -1.913 118.523 120.400 0.060 0.000 2.538 56 D HA 0.108 4.772 4.640 0.039 0.000 0.231 56 D C -0.403 175.932 176.300 0.060 0.000 1.229 56 D CA -0.656 53.368 54.000 0.041 0.000 0.828 56 D CB 0.148 40.948 40.800 -0.000 0.000 1.035 56 D HN 0.042 8.420 8.370 0.054 0.025 0.495 57 H N 0.019 119.114 119.070 0.041 0.000 2.465 57 H HA -0.111 4.470 4.556 0.042 0.000 0.367 57 H C 0.163 175.527 175.328 0.059 0.000 1.737 57 H CA 1.583 57.673 56.048 0.070 0.000 1.447 57 H CB 1.446 31.314 29.762 0.175 0.000 1.620 57 H HN -0.726 7.532 8.280 0.250 0.172 0.587 58 E N -0.238 120.044 120.200 0.137 0.000 2.175 58 E HA -0.044 4.346 4.350 0.066 0.000 0.195 58 E C 0.153 176.868 176.600 0.193 0.000 0.934 58 E CA 1.798 58.267 56.400 0.115 0.000 0.870 58 E CB 1.299 31.018 29.700 0.032 0.000 0.838 58 E HN 0.398 8.812 8.360 0.090 0.000 0.474 59 N N -2.570 116.321 118.700 0.318 0.000 2.382 59 N HA 0.139 4.963 4.740 0.141 0.000 0.200 59 N C -0.233 175.369 175.510 0.155 0.000 1.122 59 N CA 0.064 53.235 53.050 0.201 0.000 0.870 59 N CB 1.930 40.524 38.487 0.178 0.000 1.176 59 N HN -0.743 7.981 8.380 0.573 0.000 0.474 60 I N 1.523 122.184 120.570 0.151 0.000 2.363 60 I HA 0.032 4.366 4.170 -0.038 -0.187 0.292 60 I C -0.686 175.446 176.117 0.024 0.000 1.075 60 I CA 1.080 62.334 61.300 -0.076 0.000 1.333 60 I CB -0.281 37.401 38.000 -0.530 0.000 1.415 60 I HN -0.782 7.683 8.210 0.425 0.000 0.502 61 V N 9.198 129.109 119.914 -0.006 0.000 2.419 61 V HA 0.231 4.373 4.120 0.036 0.000 0.287 61 V C -0.997 175.059 176.094 -0.063 0.000 1.017 61 V CA -1.565 60.734 62.300 -0.002 0.000 0.844 61 V CB 3.021 34.849 31.823 0.008 0.000 1.011 61 V HN 0.599 8.773 8.190 -0.027 0.000 0.429 62 I N 7.945 128.450 120.570 -0.108 0.000 2.575 62 I HA 0.033 4.203 4.170 -0.213 -0.127 0.285 62 I C -1.116 174.905 176.117 -0.160 0.000 1.085 62 I CA -1.285 59.875 61.300 -0.233 0.000 1.403 62 I CB -0.622 37.099 38.000 -0.465 0.000 1.409 62 I HN 0.175 8.345 8.210 -0.066 0.000 0.557 63 A N 4.815 127.582 122.820 -0.089 0.000 2.594 63 A HA 0.779 5.277 4.320 0.006 -0.174 0.295 63 A C -2.229 175.456 177.584 0.168 0.000 1.071 63 A CA -0.980 51.061 52.037 0.006 0.000 0.685 63 A CB 4.027 22.992 19.000 -0.058 0.000 1.285 63 A HN 0.486 8.591 8.150 -0.075 0.000 0.405 64 K N -0.604 119.877 120.400 0.135 0.000 2.378 64 K HA 0.440 4.655 4.320 -0.174 0.000 0.252 64 K C -1.971 174.556 176.600 -0.122 0.000 0.931 64 K CA -1.345 54.967 56.287 0.041 0.000 0.794 64 K CB 3.478 36.138 32.500 0.265 0.000 1.181 64 K HN 0.863 9.166 8.250 0.088 0.000 0.425 65 M N 3.618 122.973 119.600 -0.408 0.000 2.446 65 M HA 0.363 4.788 4.480 -0.298 -0.123 0.294 65 M C -2.733 173.110 176.300 -0.762 0.000 1.158 65 M CA -0.410 54.599 55.300 -0.485 0.000 0.899 65 M CB 5.214 37.478 32.600 -0.561 0.000 1.687 65 M HN 0.134 8.084 8.290 -0.567 0.000 0.455 66 D N 4.025 124.025 120.400 -0.667 0.000 2.411 66 D HA 0.321 4.297 4.640 -1.345 -0.143 0.225 66 D C -0.077 175.971 176.300 -0.420 0.000 1.156 66 D CA -1.570 51.950 54.000 -0.801 0.000 0.874 66 D CB 0.265 40.735 40.800 -0.550 0.000 1.034 66 D HN 0.566 8.681 8.370 -0.425 0.000 0.502 67 S N 6.453 121.944 115.700 -0.348 0.000 2.442 67 S HA -0.158 4.500 4.470 0.008 -0.183 0.236 67 S C 1.017 175.536 174.600 -0.135 0.000 1.007 67 S CA 2.222 60.367 58.200 -0.092 0.000 0.965 67 S CB -0.068 63.224 63.200 0.154 0.000 0.773 67 S HN 0.354 8.371 8.310 -0.489 0.000 0.504 68 T N -3.119 111.269 114.554 -0.277 0.000 3.067 68 T HA -0.019 4.366 4.350 0.058 0.000 0.261 68 T C 0.401 175.090 174.700 -0.018 0.000 1.110 68 T CA 1.446 63.509 62.100 -0.062 0.000 1.113 68 T CB 0.445 69.324 68.868 0.018 0.000 0.917 68 T HN -0.038 8.123 8.240 -0.479 -0.208 0.499 69 A N 0.127 122.891 122.820 -0.093 0.000 2.259 69 A HA 0.053 4.365 4.320 -0.013 0.000 0.213 69 A C -1.031 176.524 177.584 -0.048 0.000 1.209 69 A CA 0.263 52.268 52.037 -0.054 0.000 0.910 69 A CB 2.157 21.115 19.000 -0.070 0.000 0.946 69 A HN -0.451 7.552 8.150 -0.179 0.040 0.497 70 N N -1.138 117.520 118.700 -0.070 0.000 2.371 70 N HA 0.187 4.912 4.740 -0.025 0.000 0.291 70 N C -2.169 173.316 175.510 -0.041 0.000 1.053 70 N CA 0.010 53.030 53.050 -0.051 0.000 0.870 70 N CB 3.079 41.520 38.487 -0.077 0.000 1.503 70 N HN 0.060 8.287 8.380 -0.103 0.091 0.485 71 E N 2.765 122.956 120.200 -0.014 0.000 2.176 71 E HA 0.260 4.598 4.350 -0.020 0.000 0.267 71 E C -1.238 175.364 176.600 0.003 0.000 0.893 71 E CA -0.591 55.806 56.400 -0.006 0.000 0.761 71 E CB 1.862 31.573 29.700 0.019 0.000 1.133 71 E HN 0.222 8.581 8.360 -0.002 0.000 0.409 72 V N 0.547 120.452 119.914 -0.014 0.000 2.789 72 V HA 0.515 4.682 4.120 0.079 0.000 0.311 72 V C 0.356 176.486 176.094 0.060 0.000 1.073 72 V CA -2.018 60.312 62.300 0.050 0.000 0.921 72 V CB 3.055 34.930 31.823 0.087 0.000 1.009 72 V HN 0.284 8.442 8.190 -0.053 0.000 0.426 73 E N 5.577 125.831 120.200 0.090 0.000 2.208 73 E HA -0.276 4.103 4.350 0.048 0.000 0.193 73 E C 0.308 176.967 176.600 0.098 0.000 0.988 73 E CA 1.978 58.421 56.400 0.073 0.000 0.828 73 E CB -0.583 29.155 29.700 0.062 0.000 0.763 73 E HN 0.507 8.929 8.360 0.103 0.000 0.478 74 A N -0.834 122.096 122.820 0.184 0.000 2.225 74 A HA -0.106 4.303 4.320 0.149 0.000 0.215 74 A C -0.387 177.352 177.584 0.258 0.000 1.164 74 A CA 1.039 53.229 52.037 0.256 0.000 0.710 74 A CB -0.064 19.225 19.000 0.482 0.000 0.780 74 A HN -0.243 8.011 8.150 0.218 0.027 0.473 75 V N -2.696 117.304 119.914 0.143 0.000 2.775 75 V HA 0.009 4.148 4.120 0.032 0.000 0.295 75 V C -2.205 173.787 176.094 -0.171 0.000 1.226 75 V CA -0.532 61.773 62.300 0.009 0.000 0.934 75 V CB 3.031 34.885 31.823 0.052 0.000 1.056 75 V HN -0.759 7.301 8.190 0.108 0.196 0.436 76 K N 6.841 127.108 120.400 -0.220 0.000 2.334 76 K HA 0.220 4.417 4.320 -0.204 0.000 0.265 76 K C -0.976 175.284 176.600 -0.567 0.000 1.039 76 K CA -1.110 54.991 56.287 -0.310 0.000 0.920 76 K CB 0.090 32.444 32.500 -0.243 0.000 1.160 76 K HN 0.114 8.258 8.250 -0.177 0.000 0.451 77 V N 4.353 123.970 119.914 -0.494 0.000 2.333 77 V HA 0.212 3.964 4.120 -0.613 0.000 0.274 77 V C -0.294 175.580 176.094 -0.367 0.000 1.028 77 V CA -0.249 61.725 62.300 -0.544 0.000 0.851 77 V CB 0.691 32.201 31.823 -0.521 0.000 1.000 77 V HN 0.505 8.493 8.190 -0.337 0.000 0.456 78 H N 6.772 125.616 119.070 -0.377 0.000 2.487 78 H HA 0.169 4.603 4.556 -0.203 0.000 0.290 78 H C -0.821 174.253 175.328 -0.423 0.000 1.081 78 H CA -0.708 55.165 56.048 -0.293 0.000 1.116 78 H CB 0.386 30.052 29.762 -0.159 0.000 1.560 78 H HN 0.592 8.546 8.280 -0.544 0.000 0.548 79 S N -1.468 113.747 115.700 -0.809 0.000 2.615 79 S HA 0.078 4.268 4.470 -0.466 0.000 0.268 79 S C -1.914 171.860 174.600 -1.377 0.000 1.146 79 S CA -0.248 57.495 58.200 -0.762 0.000 0.818 79 S CB 2.156 65.166 63.200 -0.317 0.000 1.111 79 S HN -0.449 7.093 8.310 -1.145 0.082 0.465 80 F N -2.076 117.868 119.950 -0.009 0.000 2.703 80 F HA 0.214 4.809 4.527 -0.058 -0.102 0.308 80 F C -2.107 173.660 175.800 -0.055 0.000 1.126 80 F CA -2.216 55.750 58.000 -0.057 0.000 0.959 80 F CB 1.874 40.794 39.000 -0.134 0.000 1.297 80 F HN 0.032 8.271 8.300 -0.102 0.000 0.441 81 P HA 0.066 4.727 4.420 0.219 -0.109 0.271 81 P C -1.437 175.909 177.300 0.076 0.000 1.218 81 P CA -0.369 62.811 63.100 0.133 0.000 0.780 81 P CB 0.618 32.349 31.700 0.052 0.000 0.901 82 T N 3.676 118.288 114.554 0.097 0.000 2.841 82 T HA 0.319 4.685 4.350 0.027 0.000 0.285 82 T C -1.677 173.056 174.700 0.055 0.000 0.991 82 T CA -0.753 61.379 62.100 0.053 0.000 0.966 82 T CB 2.453 71.303 68.868 -0.030 0.000 0.962 82 T HN 0.351 8.699 8.240 0.179 0.000 0.438 83 L N 5.000 126.253 121.223 0.051 0.000 2.334 83 L HA 0.439 4.611 4.340 -0.280 0.000 0.276 83 L C -1.103 175.936 176.870 0.281 0.000 1.014 83 L CA -1.072 53.760 54.840 -0.014 0.000 0.815 83 L CB 2.157 44.190 42.059 -0.043 0.000 1.268 83 L HN 0.562 8.857 8.230 0.109 0.000 0.428 84 K N -0.166 120.429 120.400 0.325 0.000 2.565 84 K HA 0.593 5.358 4.320 0.476 -0.159 0.249 84 K C -1.903 174.952 176.600 0.424 0.000 0.958 84 K CA -1.140 55.420 56.287 0.454 0.000 0.806 84 K CB 3.768 36.626 32.500 0.595 0.000 1.194 84 K HN -0.031 8.236 8.250 0.029 0.000 0.434 85 F N 5.340 125.513 119.950 0.372 0.000 2.411 85 F HA 0.103 4.809 4.527 0.298 0.000 0.350 85 F C -2.401 173.713 175.800 0.524 0.000 1.114 85 F CA -1.073 57.103 58.000 0.294 0.000 1.135 85 F CB 2.255 41.397 39.000 0.236 0.000 1.120 85 F HN 0.484 9.151 8.300 0.613 0.000 0.495 86 F N 6.705 126.375 119.950 -0.466 0.000 2.334 86 F HA 0.591 5.144 4.527 0.043 0.000 0.367 86 F C -1.948 173.515 175.800 -0.561 0.000 1.115 86 F CA -5.223 52.611 58.000 -0.277 0.000 1.116 86 F CB -0.406 38.501 39.000 -0.155 0.000 1.230 86 F HN 0.385 8.294 8.300 -0.651 0.000 0.484 87 P HA 0.100 4.606 4.420 0.144 0.000 0.272 87 P C -0.355 177.007 177.300 0.103 0.000 1.223 87 P CA -1.150 62.032 63.100 0.137 0.000 0.784 87 P CB 0.775 32.675 31.700 0.334 0.000 0.923 88 A N 2.545 125.429 122.820 0.106 0.000 3.092 88 A HA -0.160 4.202 4.320 0.070 0.000 0.278 88 A C -0.947 176.678 177.584 0.069 0.000 1.956 88 A CA 0.384 52.470 52.037 0.081 0.000 1.501 88 A CB -1.581 17.468 19.000 0.082 0.000 0.977 88 A HN 0.081 8.471 8.150 0.148 -0.151 0.607 89 S N 2.218 117.954 115.700 0.059 0.000 2.557 89 S HA 0.120 4.604 4.470 0.025 0.000 0.291 89 S C -0.115 174.475 174.600 -0.016 0.000 1.116 89 S CA -1.570 56.644 58.200 0.024 0.000 0.992 89 S CB 1.997 65.211 63.200 0.023 0.000 1.028 89 S HN -0.039 8.280 8.310 0.073 0.035 0.484 90 A N 5.611 128.416 122.820 -0.026 0.000 2.032 90 A HA -0.195 4.103 4.320 -0.036 0.000 0.221 90 A C 0.096 177.616 177.584 -0.108 0.000 1.165 90 A CA 1.734 53.742 52.037 -0.048 0.000 0.645 90 A CB 0.001 18.980 19.000 -0.036 0.000 0.807 90 A HN 0.603 8.746 8.150 -0.013 0.000 0.453 91 D N -2.683 117.640 120.400 -0.129 0.000 2.433 91 D HA -0.012 4.502 4.640 -0.211 0.000 0.255 91 D C -0.644 175.405 176.300 -0.418 0.000 1.226 91 D CA -0.713 53.159 54.000 -0.214 0.000 1.015 91 D CB 0.603 41.311 40.800 -0.152 0.000 1.091 91 D HN -0.719 7.558 8.370 -0.088 0.040 0.527 92 R N -1.564 118.573 120.500 -0.605 0.000 3.081 92 R HA 0.088 3.107 4.340 -2.202 0.000 0.280 92 R C -0.075 175.781 176.300 -0.740 0.000 1.372 92 R CA -1.066 54.251 56.100 -1.305 0.000 1.242 92 R CB -1.481 28.120 30.300 -1.163 0.000 1.316 92 R HN 0.257 8.270 8.270 -0.429 0.000 0.585 93 T N 3.648 118.012 114.554 -0.317 0.000 2.940 93 T HA -0.148 4.179 4.350 -0.037 0.000 0.309 93 T C -1.418 173.367 174.700 0.141 0.000 1.056 93 T CA 1.929 64.005 62.100 -0.041 0.000 1.137 93 T CB 0.848 69.734 68.868 0.031 0.000 0.976 93 T HN -0.185 7.766 8.240 -0.300 0.109 0.547 94 V N 3.555 123.598 119.914 0.215 0.000 2.841 94 V HA 0.255 4.803 4.120 0.534 -0.108 0.310 94 V C -1.080 175.245 176.094 0.386 0.000 1.090 94 V CA -1.347 61.185 62.300 0.387 0.000 0.930 94 V CB 3.681 35.733 31.823 0.380 0.000 1.014 94 V HN 0.097 8.381 8.190 0.156 0.000 0.425 95 I N 5.429 126.308 120.570 0.515 0.000 2.569 95 I HA 0.227 4.598 4.170 0.334 0.000 0.296 95 I C -1.680 174.681 176.117 0.407 0.000 1.028 95 I CA -1.599 59.970 61.300 0.449 0.000 1.082 95 I CB 3.527 41.869 38.000 0.570 0.000 1.264 95 I HN 0.756 9.364 8.210 0.664 0.000 0.429 96 D N 4.924 125.493 120.400 0.283 0.000 2.277 96 D HA 0.009 4.797 4.640 0.246 0.000 0.249 96 D C -0.870 175.519 176.300 0.148 0.000 1.134 96 D CA -1.367 52.761 54.000 0.213 0.000 0.863 96 D CB 0.222 41.103 40.800 0.136 0.000 1.143 96 D HN 0.198 8.716 8.370 0.247 0.000 0.458 97 Y N 3.453 123.731 120.300 -0.037 0.000 2.539 97 Y HA -0.102 4.036 4.550 -0.686 0.000 0.352 97 Y C -1.259 174.581 175.900 -0.100 0.000 1.004 97 Y CA 0.307 58.226 58.100 -0.302 0.000 1.278 97 Y CB 0.394 38.711 38.460 -0.238 0.000 1.136 97 Y HN -0.598 7.852 8.280 0.284 0.000 0.528 98 N N 8.374 126.784 118.700 -0.484 0.000 2.761 98 N HA 0.126 4.750 4.740 -0.192 0.000 0.317 98 N C -0.836 174.396 175.510 -0.463 0.000 1.546 98 N CA -0.043 52.818 53.050 -0.316 0.000 1.015 98 N CB 0.955 39.374 38.487 -0.113 0.000 1.343 98 N HN 0.298 8.408 8.380 -0.450 0.000 0.504 99 G N 0.144 108.350 108.800 -0.990 0.000 2.882 99 G HA2 0.080 3.834 3.960 -0.344 0.000 0.164 99 G HA3 0.080 3.541 3.960 -0.832 0.000 0.164 99 G C -0.299 174.496 174.900 -0.175 0.000 1.429 99 G CA 0.156 44.892 45.100 -0.607 0.000 1.059 99 G HN -0.118 7.035 8.290 -1.786 0.065 0.581 100 E N -0.335 119.853 120.200 -0.019 0.000 2.481 100 E HA 0.040 4.396 4.350 0.011 0.000 0.198 100 E C 0.015 176.644 176.600 0.048 0.000 1.027 100 E CA -0.679 55.729 56.400 0.013 0.000 0.900 100 E CB 0.813 30.502 29.700 -0.019 0.000 0.993 100 E HN -0.064 8.304 8.360 0.014 0.000 0.482 101 R N 0.064 120.665 120.500 0.168 0.000 3.422 101 R HA -0.265 4.137 4.340 0.102 0.000 0.267 101 R C -1.012 175.072 176.300 -0.361 0.000 1.074 101 R CA 1.099 57.224 56.100 0.042 0.000 0.718 101 R CB -1.291 29.156 30.300 0.246 0.000 1.157 101 R HN -0.409 8.062 8.270 0.424 0.054 0.440 102 T N -6.636 107.502 114.554 -0.695 0.000 2.876 102 T HA 0.286 4.484 4.350 -0.252 0.000 0.289 102 T C 0.160 174.520 174.700 -0.566 0.000 1.014 102 T CA -2.151 59.683 62.100 -0.444 0.000 0.986 102 T CB 3.415 72.177 68.868 -0.175 0.000 1.021 102 T HN -0.788 7.023 8.240 -0.715 0.000 0.458 103 L N 5.405 126.550 121.223 -0.130 0.000 2.030 103 L HA -0.457 4.120 4.340 0.395 0.000 0.222 103 L C 1.122 178.048 176.870 0.094 0.000 1.082 103 L CA 4.140 59.052 54.840 0.120 0.000 0.785 103 L CB -0.297 41.834 42.059 0.122 0.000 0.895 103 L HN 0.660 8.867 8.230 -0.038 0.000 0.439 104 D N -4.934 115.480 120.400 0.023 0.000 2.144 104 D HA -0.263 4.438 4.640 0.102 0.000 0.200 104 D C 1.874 178.203 176.300 0.048 0.000 0.978 104 D CA 3.905 57.938 54.000 0.054 0.000 0.833 104 D CB -0.397 40.422 40.800 0.031 0.000 0.961 104 D HN 0.299 8.670 8.370 -0.007 -0.004 0.470 105 G N -0.487 108.280 108.800 -0.055 0.000 2.418 105 G HA2 -0.305 3.784 3.960 0.039 0.000 0.217 105 G HA3 -0.305 3.600 3.960 -0.092 0.000 0.217 105 G C 1.591 176.581 174.900 0.150 0.000 1.158 105 G CA 1.952 47.044 45.100 -0.015 0.000 0.771 105 G HN -0.537 7.577 8.290 -0.134 0.096 0.545 106 F N 1.596 121.697 119.950 0.251 0.000 2.095 106 F HA -0.342 4.373 4.527 0.313 0.000 0.298 106 F C 1.977 177.865 175.800 0.147 0.000 1.104 106 F CA 2.243 60.372 58.000 0.215 0.000 1.232 106 F CB -0.713 38.369 39.000 0.137 0.000 0.987 106 F HN 0.205 8.345 8.300 -0.268 0.000 0.475 107 K N -1.793 118.802 120.400 0.325 0.000 2.113 107 K HA -0.376 4.076 4.320 0.221 0.000 0.208 107 K C 2.214 178.926 176.600 0.187 0.000 1.047 107 K CA 3.490 59.940 56.287 0.270 0.000 0.928 107 K CB -0.535 32.155 32.500 0.317 0.000 0.716 107 K HN -0.701 7.749 8.250 0.334 0.000 0.446 108 K N -1.241 119.264 120.400 0.176 0.000 2.026 108 K HA -0.257 4.111 4.320 0.081 0.000 0.208 108 K C 2.493 179.146 176.600 0.087 0.000 1.048 108 K CA 3.098 59.453 56.287 0.114 0.000 0.929 108 K CB -0.399 32.160 32.500 0.098 0.000 0.713 108 K HN -0.829 7.428 8.250 0.193 0.109 0.439 109 F N 0.968 120.929 119.950 0.018 0.000 2.134 109 F HA -0.322 4.132 4.527 -0.122 0.000 0.299 109 F C 1.155 176.822 175.800 -0.221 0.000 1.097 109 F CA 3.582 61.534 58.000 -0.080 0.000 1.264 109 F CB 0.303 39.342 39.000 0.066 0.000 1.001 109 F HN -0.745 7.783 8.300 0.379 0.000 0.479 110 L N -1.967 119.264 121.223 0.013 0.000 1.993 110 L HA -0.486 3.723 4.340 -0.218 0.000 0.206 110 L C 2.478 179.265 176.870 -0.138 0.000 1.074 110 L CA 3.264 58.017 54.840 -0.145 0.000 0.746 110 L CB -0.494 41.407 42.059 -0.264 0.000 0.896 110 L HN 0.372 8.694 8.230 0.153 0.000 0.435 111 E N -0.729 119.455 120.200 -0.028 0.000 2.197 111 E HA -0.409 3.997 4.350 0.093 0.000 0.205 111 E C 1.974 178.552 176.600 -0.036 0.000 1.029 111 E CA 2.804 59.226 56.400 0.037 0.000 0.828 111 E CB -0.345 29.411 29.700 0.093 0.000 0.737 111 E HN 0.216 8.482 8.360 0.014 0.103 0.464 112 S N -3.087 112.535 115.700 -0.129 0.000 2.371 112 S HA -0.087 4.315 4.470 -0.112 0.000 0.224 112 S C 0.555 175.022 174.600 -0.222 0.000 1.029 112 S CA 1.383 59.473 58.200 -0.184 0.000 0.978 112 S CB 0.751 63.787 63.200 -0.273 0.000 0.833 112 S HN -0.587 7.610 8.310 -0.146 0.026 0.466 113 G N -1.804 106.797 108.800 -0.331 0.000 2.245 113 G HA2 -0.181 3.717 3.960 -0.145 0.000 0.130 113 G HA3 -0.181 3.690 3.960 -0.149 0.000 0.130 113 G C -0.417 174.152 174.900 -0.552 0.000 1.040 113 G CA -0.233 44.701 45.100 -0.276 0.000 0.713 113 G HN -0.306 7.634 8.290 -0.412 0.103 0.488 114 G N 0.199 108.275 108.800 -1.207 0.000 2.314 114 G HA2 -0.487 1.867 3.960 -2.677 0.000 0.292 114 G HA3 -0.487 2.466 3.960 -1.678 0.000 0.292 114 G C -0.165 174.226 174.900 -0.848 0.000 1.059 114 G CA 0.472 44.598 45.100 -1.624 0.000 0.982 114 G HN -0.182 7.376 8.290 -1.220 0.000 0.505 115 Q N -0.196 119.123 119.800 -0.802 0.000 2.509 115 Q HA 0.129 4.308 4.340 -0.269 0.000 0.236 115 Q C -1.176 174.630 176.000 -0.324 0.000 1.073 115 Q CA -0.656 54.906 55.803 -0.401 0.000 0.867 115 Q CB -0.638 27.931 28.738 -0.282 0.000 1.181 115 Q HN -0.008 7.659 8.270 -1.006 0.000 0.526 116 S N 3.330 118.931 115.700 -0.165 0.000 2.537 116 S HA 0.169 4.611 4.470 -0.047 0.000 0.301 116 S C 0.198 174.791 174.600 -0.012 0.000 1.092 116 S CA -0.556 57.628 58.200 -0.027 0.000 1.048 116 S CB 1.452 64.735 63.200 0.138 0.000 1.053 116 S HN -0.053 8.180 8.310 -0.128 0.000 0.501 117 G N 2.248 111.044 108.800 -0.008 0.000 2.503 117 G HA2 0.235 4.188 3.960 -0.011 0.000 0.257 117 G HA3 0.235 4.189 3.960 -0.009 0.000 0.257 117 G C -1.789 173.117 174.900 0.010 0.000 1.214 117 G CA -1.467 43.630 45.100 -0.005 0.000 0.839 117 G HN 0.038 8.323 8.290 -0.008 0.000 0.559 118 P HA -0.012 4.423 4.420 0.024 0.000 0.268 118 P C -1.190 176.117 177.300 0.012 0.000 1.282 118 P CA -0.220 62.889 63.100 0.015 0.000 0.880 118 P CB -0.071 31.636 31.700 0.012 0.000 0.971 119 S N 2.728 118.437 115.700 0.015 0.000 2.610 119 S HA 0.129 4.603 4.470 0.007 0.000 0.273 119 S C 0.155 174.762 174.600 0.011 0.000 1.274 119 S CA -0.249 57.957 58.200 0.011 0.000 1.023 119 S CB 1.259 64.465 63.200 0.010 0.000 0.962 119 S HN -0.059 8.264 8.310 0.022 0.000 0.523 120 S N 3.114 118.819 115.700 0.008 0.000 2.576 120 S HA 0.120 4.595 4.470 0.009 0.000 0.276 120 S C 0.090 174.695 174.600 0.009 0.000 1.339 120 S CA 0.273 58.477 58.200 0.008 0.000 1.039 120 S CB 0.697 63.901 63.200 0.005 0.000 0.902 120 S HN 0.174 8.488 8.310 0.006 0.000 0.516 121 G N 0.000 108.806 108.800 0.009 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 121 G CA 0.000 45.106 45.100 0.009 0.000 0.502 121 G HN 0.000 8.295 8.290 0.009 0.000 0.925