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 2eob_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDPV PNPNPHESKP WYYDRLSRGE AEDMLMRIPR DGAFLIRKRE DATA SEQUENCE GTDSYAITFR ARGKVKHCRI NRDGRHFVLG TSAYFESLVE LVSYYEKHAL DATA SEQUENCE YRKMRLRYPV TPELLERYSG PSSG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 1.099 116.797 115.700 -0.004 0.000 2.626 2 S HA 0.763 5.231 4.470 -0.004 0.000 0.275 2 S C -0.625 173.972 174.600 -0.005 0.000 1.175 2 S CA -0.634 57.564 58.200 -0.004 0.000 0.982 2 S CB 1.960 65.158 63.200 -0.004 0.000 1.093 2 S HN 0.678 8.985 8.310 -0.004 0.000 0.472 3 S N 2.279 117.976 115.700 -0.005 0.000 2.625 3 S HA 0.394 4.860 4.470 -0.006 0.000 0.271 3 S C -1.000 173.597 174.600 -0.005 0.000 1.161 3 S CA -0.311 57.886 58.200 -0.005 0.000 0.820 3 S CB 1.708 64.904 63.200 -0.006 0.000 1.137 3 S HN 0.232 8.539 8.310 -0.004 0.000 0.470 4 G N 0.781 109.578 108.800 -0.005 0.000 3.394 4 G HA2 -0.010 3.948 3.960 -0.004 0.000 0.132 4 G HA3 -0.010 3.948 3.960 -0.005 0.000 0.132 4 G C -1.516 173.381 174.900 -0.005 0.000 1.220 4 G CA 0.076 45.173 45.100 -0.005 0.000 1.421 4 G HN 0.172 8.458 8.290 -0.006 0.000 0.711 5 S N 1.068 116.765 115.700 -0.006 0.000 2.475 5 S HA 0.288 4.755 4.470 -0.006 0.000 0.298 5 S C -0.631 173.964 174.600 -0.007 0.000 1.119 5 S CA -0.081 58.116 58.200 -0.006 0.000 1.085 5 S CB 0.978 64.174 63.200 -0.005 0.000 1.028 5 S HN -0.150 8.157 8.310 -0.005 0.000 0.489 6 S N 3.531 119.227 115.700 -0.008 0.000 2.570 6 S HA 0.163 4.627 4.470 -0.010 0.000 0.286 6 S C -0.616 173.978 174.600 -0.010 0.000 1.143 6 S CA 0.665 58.860 58.200 -0.010 0.000 0.921 6 S CB 1.422 64.616 63.200 -0.011 0.000 1.108 6 S HN 0.290 8.595 8.310 -0.007 0.000 0.456 7 G N 2.974 111.767 108.800 -0.011 0.000 2.861 7 G HA2 0.133 4.087 3.960 -0.011 0.000 0.140 7 G HA3 0.133 4.088 3.960 -0.009 0.000 0.140 7 G C -1.906 172.986 174.900 -0.013 0.000 1.440 7 G CA -0.069 45.025 45.100 -0.011 0.000 0.907 7 G HN 0.439 8.722 8.290 -0.012 0.000 0.686 8 D N 1.919 122.311 120.400 -0.013 0.000 2.389 8 D HA 0.244 4.874 4.640 -0.017 0.000 0.256 8 D C -1.967 174.324 176.300 -0.015 0.000 1.239 8 D CA -1.700 52.291 54.000 -0.015 0.000 0.925 8 D CB 1.050 41.842 40.800 -0.013 0.000 1.145 8 D HN -0.212 8.151 8.370 -0.011 0.000 0.542 9 P HA 0.098 4.508 4.420 -0.016 0.000 0.273 9 P C 0.149 177.437 177.300 -0.020 0.000 1.250 9 P CA -0.871 62.217 63.100 -0.019 0.000 0.793 9 P CB 0.727 32.414 31.700 -0.023 0.000 1.011 10 V N -2.738 117.165 119.914 -0.019 0.000 3.103 10 V HA -0.149 3.963 4.120 -0.015 0.000 0.292 10 V C -1.053 175.026 176.094 -0.024 0.000 1.269 10 V CA -0.762 61.527 62.300 -0.018 0.000 1.370 10 V CB -0.288 31.524 31.823 -0.017 0.000 0.945 10 V HN -0.064 8.115 8.190 -0.017 0.000 0.521 11 P HA 0.035 4.437 4.420 -0.030 0.000 0.272 11 P C -1.508 175.769 177.300 -0.038 0.000 1.230 11 P CA -0.309 62.775 63.100 -0.027 0.000 0.788 11 P CB 0.694 32.383 31.700 -0.017 0.000 0.949 12 N N 0.673 119.342 118.700 -0.052 0.000 2.696 12 N HA 0.186 4.884 4.740 -0.069 0.000 0.246 12 N C -1.232 174.228 175.510 -0.084 0.000 1.057 12 N CA -2.805 50.198 53.050 -0.078 0.000 0.867 12 N CB 0.324 38.746 38.487 -0.108 0.000 1.141 12 N HN -0.024 8.326 8.380 -0.050 0.000 0.517 13 P HA 0.008 4.418 4.420 -0.016 0.000 0.239 13 P C -1.245 176.013 177.300 -0.070 0.000 1.184 13 P CA 0.303 63.385 63.100 -0.030 0.000 0.760 13 P CB 0.302 32.007 31.700 0.009 0.000 0.884 14 N N -0.727 117.853 118.700 -0.199 0.000 2.898 14 N HA 0.406 4.807 4.740 -0.565 0.000 0.245 14 N C -1.736 173.368 175.510 -0.677 0.000 1.185 14 N CA -2.042 50.694 53.050 -0.523 0.000 0.879 14 N CB 0.053 38.286 38.487 -0.424 0.000 1.157 14 N HN -0.875 7.459 8.380 -0.174 -0.058 0.503 15 P HA -0.146 4.084 4.420 -0.316 0.000 0.219 15 P C 0.948 177.954 177.300 -0.489 0.000 1.150 15 P CA 1.843 64.718 63.100 -0.375 0.000 0.814 15 P CB 0.601 32.209 31.700 -0.154 0.000 0.787 16 H N -1.123 117.755 119.070 -0.320 0.000 2.387 16 H HA -0.217 4.079 4.556 -0.434 0.000 0.299 16 H C 1.385 176.107 175.328 -1.011 0.000 1.099 16 H CA 2.771 58.542 56.048 -0.462 0.000 1.315 16 H CB -1.584 28.019 29.762 -0.266 0.000 1.380 16 H HN 0.209 7.948 8.280 -0.903 0.000 0.513 17 E N -1.412 118.036 120.200 -1.252 0.000 2.472 17 E HA -0.172 2.078 4.350 -3.501 0.000 0.200 17 E C 0.242 176.338 176.600 -0.839 0.000 1.046 17 E CA 1.751 57.212 56.400 -1.565 0.000 0.871 17 E CB -0.692 28.532 29.700 -0.793 0.000 0.806 17 E HN -0.014 7.572 8.360 -1.273 0.010 0.533 18 S N -2.432 112.882 115.700 -0.643 0.000 2.506 18 S HA -0.014 4.255 4.470 -0.335 0.000 0.219 18 S C 0.150 174.498 174.600 -0.420 0.000 1.031 18 S CA 0.449 58.402 58.200 -0.412 0.000 0.911 18 S CB 1.017 64.027 63.200 -0.316 0.000 0.812 18 S HN -0.318 7.352 8.310 -0.692 0.225 0.497 19 K N 2.258 122.302 120.400 -0.592 0.000 2.440 19 K HA 0.029 4.013 4.320 -0.560 0.000 0.270 19 K C 0.073 176.258 176.600 -0.691 0.000 0.980 19 K CA -0.896 54.916 56.287 -0.792 0.000 0.953 19 K CB -0.917 30.611 32.500 -1.620 0.000 0.925 19 K HN -0.671 7.067 8.250 -0.663 0.114 0.497 20 P HA -0.059 4.180 4.420 -0.301 0.000 0.217 20 P C 0.227 177.314 177.300 -0.354 0.000 1.151 20 P CA 2.268 65.153 63.100 -0.358 0.000 0.828 20 P CB 0.266 31.858 31.700 -0.180 0.000 0.788 21 W N -5.952 115.278 121.300 -0.118 0.000 3.204 21 W HA 0.040 4.725 4.660 -0.208 -0.150 0.249 21 W C -1.551 174.922 176.519 -0.076 0.000 1.322 21 W CA -2.078 55.178 57.345 -0.149 0.000 1.593 21 W CB -1.711 27.639 29.460 -0.184 0.000 1.122 21 W HN -0.281 7.341 8.180 -0.930 0.000 0.710 22 Y N 3.139 123.195 120.300 -0.406 0.000 2.383 22 Y HA 0.218 4.958 4.550 0.104 -0.127 0.344 22 Y C -1.590 174.162 175.900 -0.246 0.000 0.986 22 Y CA -0.585 57.376 58.100 -0.232 0.000 1.175 22 Y CB 0.621 38.822 38.460 -0.431 0.000 1.152 22 Y HN -0.847 6.941 8.280 -0.459 0.216 0.511 23 Y N 7.548 127.623 120.300 -0.376 0.000 2.360 23 Y HA 0.098 4.592 4.550 -0.093 0.000 0.337 23 Y C -0.656 175.027 175.900 -0.362 0.000 1.039 23 Y CA -0.117 57.842 58.100 -0.236 0.000 1.109 23 Y CB 2.319 40.713 38.460 -0.111 0.000 1.201 23 Y HN 0.608 8.762 8.280 -0.210 0.000 0.458 24 D N 2.634 123.054 120.400 0.034 0.000 2.531 24 D HA 0.021 4.669 4.640 0.013 0.000 0.263 24 D C -0.292 176.061 176.300 0.088 0.000 1.057 24 D CA 0.929 54.972 54.000 0.070 0.000 0.909 24 D CB 1.158 42.069 40.800 0.184 0.000 1.236 24 D HN 0.395 8.830 8.370 0.108 0.000 0.494 25 R N -0.982 119.582 120.500 0.106 0.000 2.694 25 R HA 0.257 4.634 4.340 0.062 0.000 0.334 25 R C -1.102 175.245 176.300 0.078 0.000 1.143 25 R CA -0.776 55.373 56.100 0.081 0.000 1.073 25 R CB -1.243 29.101 30.300 0.073 0.000 1.366 25 R HN 0.063 8.413 8.270 0.133 0.000 0.577 26 L N -0.364 120.904 121.223 0.075 0.000 2.331 26 L HA 0.223 4.558 4.340 -0.008 0.000 0.275 26 L C -0.962 175.890 176.870 -0.030 0.000 1.022 26 L CA -0.436 54.401 54.840 -0.005 0.000 0.812 26 L CB 2.616 44.599 42.059 -0.126 0.000 1.257 26 L HN -0.473 7.728 8.230 0.090 0.083 0.435 27 S N 2.857 118.525 115.700 -0.053 0.000 2.569 27 S HA 0.354 4.806 4.470 -0.031 0.000 0.280 27 S C 0.842 175.413 174.600 -0.048 0.000 1.111 27 S CA -1.369 56.807 58.200 -0.040 0.000 0.887 27 S CB 3.168 66.352 63.200 -0.026 0.000 1.095 27 S HN 0.436 8.704 8.310 -0.070 0.000 0.476 28 R N 5.528 126.007 120.500 -0.036 0.000 2.159 28 R HA -0.491 3.857 4.340 0.012 0.000 0.249 28 R C 2.177 178.464 176.300 -0.022 0.000 1.136 28 R CA 4.408 60.495 56.100 -0.022 0.000 0.951 28 R CB -0.316 29.947 30.300 -0.060 0.000 0.876 28 R HN 0.600 8.847 8.270 -0.037 0.000 0.440 29 G N -3.635 105.148 108.800 -0.029 0.000 2.663 29 G HA2 -0.286 3.662 3.960 -0.020 0.000 0.222 29 G HA3 -0.286 3.660 3.960 -0.024 0.000 0.222 29 G C 1.336 176.220 174.900 -0.027 0.000 1.146 29 G CA 2.014 47.100 45.100 -0.024 0.000 0.764 29 G HN 0.263 8.534 8.290 -0.032 -0.001 0.608 30 E N 0.744 120.918 120.200 -0.044 0.000 2.162 30 E HA 0.020 4.345 4.350 -0.042 0.000 0.193 30 E C 2.044 178.590 176.600 -0.088 0.000 0.953 30 E CA 0.889 57.254 56.400 -0.059 0.000 0.849 30 E CB 0.560 30.220 29.700 -0.067 0.000 0.810 30 E HN -0.288 7.949 8.360 -0.048 0.093 0.470 31 A N 1.122 123.871 122.820 -0.117 0.000 1.882 31 A HA -0.559 3.604 4.320 -0.262 0.000 0.220 31 A C 1.770 179.305 177.584 -0.083 0.000 1.253 31 A CA 3.831 55.781 52.037 -0.145 0.000 0.664 31 A CB -0.841 18.108 19.000 -0.085 0.000 0.838 31 A HN 0.539 8.521 8.150 -0.107 0.104 0.460 32 E N -2.598 117.594 120.200 -0.013 0.000 2.049 32 E HA -0.467 3.851 4.350 -0.052 0.000 0.198 32 E C 2.190 178.770 176.600 -0.033 0.000 1.007 32 E CA 3.133 59.527 56.400 -0.011 0.000 0.809 32 E CB -0.338 29.393 29.700 0.051 0.000 0.749 32 E HN -0.492 7.879 8.360 0.019 0.000 0.450 33 D N -0.413 119.971 120.400 -0.027 0.000 2.126 33 D HA -0.311 4.320 4.640 -0.014 0.000 0.190 33 D C 2.182 178.466 176.300 -0.027 0.000 1.001 33 D CA 2.767 56.754 54.000 -0.023 0.000 0.841 33 D CB -0.104 40.684 40.800 -0.021 0.000 0.949 33 D HN -0.432 7.924 8.370 -0.023 0.000 0.446 34 M N -1.096 118.475 119.600 -0.048 0.000 2.226 34 M HA -0.548 3.913 4.480 -0.031 0.000 0.257 34 M C 2.852 179.134 176.300 -0.030 0.000 1.070 34 M CA 4.052 59.324 55.300 -0.048 0.000 1.087 34 M CB -0.072 32.471 32.600 -0.095 0.000 1.278 34 M HN 0.191 8.442 8.290 -0.065 0.000 0.426 35 L N -2.953 118.247 121.223 -0.038 0.000 2.051 35 L HA -0.382 3.957 4.340 -0.001 0.000 0.214 35 L C 2.350 179.221 176.870 0.000 0.000 1.076 35 L CA 3.397 58.228 54.840 -0.015 0.000 0.758 35 L CB -1.358 40.682 42.059 -0.033 0.000 0.890 35 L HN -0.577 7.618 8.230 -0.058 0.000 0.433 36 M N -6.339 113.256 119.600 -0.007 0.000 2.358 36 M HA -0.249 4.234 4.480 0.005 0.000 0.264 36 M C 1.392 177.704 176.300 0.018 0.000 1.064 36 M CA 2.749 58.051 55.300 0.003 0.000 1.093 36 M CB -0.475 32.123 32.600 -0.003 0.000 1.401 36 M HN -0.803 7.378 8.290 -0.019 0.097 0.440 37 R N -3.481 117.032 120.500 0.022 0.000 2.161 37 R HA -0.078 4.289 4.340 0.045 0.000 0.213 37 R C 0.917 177.269 176.300 0.086 0.000 1.055 37 R CA 0.718 56.846 56.100 0.047 0.000 0.996 37 R CB 0.628 30.954 30.300 0.042 0.000 0.901 37 R HN -0.294 7.801 8.270 0.009 0.180 0.456 38 I N 1.587 122.193 120.570 0.061 0.000 2.421 38 I HA 0.121 4.381 4.170 0.149 0.000 0.291 38 I C -1.121 175.051 176.117 0.091 0.000 1.089 38 I CA -4.046 57.302 61.300 0.081 0.000 1.354 38 I CB -1.028 36.982 38.000 0.017 0.000 1.413 38 I HN -0.579 7.506 8.210 0.033 0.145 0.513 39 P HA -0.097 4.353 4.420 0.050 0.000 0.239 39 P C -1.066 176.264 177.300 0.050 0.000 1.184 39 P CA 0.188 63.329 63.100 0.068 0.000 0.760 39 P CB 0.208 31.934 31.700 0.043 0.000 0.884 40 R N -1.026 119.505 120.500 0.051 0.000 2.459 40 R HA 0.161 4.521 4.340 0.033 0.000 0.281 40 R C -0.632 175.757 176.300 0.149 0.000 1.050 40 R CA -0.877 55.256 56.100 0.054 0.000 1.055 40 R CB 1.143 31.389 30.300 -0.089 0.000 1.045 40 R HN -0.333 7.862 8.270 0.064 0.113 0.495 41 D N 1.250 121.766 120.400 0.193 0.000 2.557 41 D HA 0.015 4.727 4.640 0.121 0.000 0.236 41 D C -0.735 175.674 176.300 0.182 0.000 1.154 41 D CA -0.629 53.462 54.000 0.152 0.000 0.985 41 D CB -1.488 39.371 40.800 0.098 0.000 1.010 41 D HN 0.260 8.764 8.370 0.222 0.000 0.516 42 G N -0.993 107.936 108.800 0.214 0.000 3.977 42 G HA2 -0.129 3.911 3.960 0.133 0.000 0.224 42 G HA3 -0.129 3.886 3.960 0.091 0.000 0.224 42 G C -2.072 172.961 174.900 0.222 0.000 0.978 42 G CA 0.098 45.297 45.100 0.164 0.000 1.222 42 G HN -0.511 7.913 8.290 0.223 0.000 0.696 43 A N -0.316 122.660 122.820 0.260 0.000 2.286 43 A HA 1.004 5.713 4.320 0.267 -0.228 0.286 43 A C -1.980 175.786 177.584 0.304 0.000 1.097 43 A CA -1.879 50.304 52.037 0.244 0.000 0.821 43 A CB 2.289 21.382 19.000 0.155 0.000 1.076 43 A HN -0.165 8.123 8.150 0.230 0.000 0.490 44 F N -4.187 115.815 119.950 0.087 0.000 2.628 44 F HA 0.765 5.545 4.527 0.182 -0.144 0.309 44 F C -2.803 173.049 175.800 0.087 0.000 1.108 44 F CA -1.696 56.354 58.000 0.084 0.000 0.971 44 F CB 3.729 42.703 39.000 -0.044 0.000 1.279 44 F HN -0.459 7.800 8.300 -0.069 0.000 0.441 45 L N -1.807 119.497 121.223 0.134 0.000 2.445 45 L HA 0.538 4.878 4.340 -0.001 0.000 0.262 45 L C -2.403 174.626 176.870 0.266 0.000 0.974 45 L CA -0.678 54.233 54.840 0.117 0.000 0.822 45 L CB 4.195 46.301 42.059 0.080 0.000 1.339 45 L HN 0.611 9.026 8.230 0.308 0.000 0.409 46 I N 1.708 122.490 120.570 0.354 0.000 2.355 46 I HA 0.356 4.675 4.170 0.248 0.000 0.288 46 I C -1.578 174.654 176.117 0.193 0.000 0.999 46 I CA -0.696 60.783 61.300 0.297 0.000 1.163 46 I CB 1.226 39.448 38.000 0.371 0.000 1.316 46 I HN -0.174 8.305 8.210 0.448 0.000 0.454 47 R N 5.479 126.062 120.500 0.138 0.000 2.854 47 R HA 0.901 5.428 4.340 -0.019 -0.198 0.271 47 R C -1.952 174.423 176.300 0.126 0.000 0.996 47 R CA -2.810 53.330 56.100 0.067 0.000 0.961 47 R CB 3.982 34.309 30.300 0.046 0.000 1.182 47 R HN 0.124 8.494 8.270 0.167 0.000 0.479 48 K N 0.605 121.058 120.400 0.088 0.000 2.156 48 K HA 0.228 4.683 4.320 0.225 0.000 0.254 48 K C -0.920 175.685 176.600 0.009 0.000 0.950 48 K CA -1.018 55.349 56.287 0.134 0.000 0.849 48 K CB 1.944 34.573 32.500 0.214 0.000 1.100 48 K HN -0.295 7.962 8.250 0.012 0.000 0.434 49 R N 3.649 124.100 120.500 -0.082 0.000 2.473 49 R HA 0.329 4.648 4.340 -0.034 0.000 0.303 49 R C -0.637 175.607 176.300 -0.094 0.000 1.002 49 R CA -1.426 54.634 56.100 -0.067 0.000 0.884 49 R CB 1.176 31.442 30.300 -0.057 0.000 1.173 49 R HN 0.494 8.646 8.270 -0.198 0.000 0.464 50 E N 4.673 124.841 120.200 -0.053 0.000 2.485 50 E HA -0.317 4.003 4.350 -0.050 0.000 0.266 50 E C 0.709 177.277 176.600 -0.053 0.000 1.090 50 E CA 0.961 57.334 56.400 -0.045 0.000 0.987 50 E CB 0.067 29.756 29.700 -0.019 0.000 0.974 50 E HN 0.432 8.774 8.360 -0.031 0.000 0.455 51 G N 4.089 112.861 108.800 -0.047 0.000 2.882 51 G HA2 -0.172 3.770 3.960 -0.030 0.000 0.198 51 G HA3 -0.172 3.762 3.960 -0.044 0.000 0.198 51 G C -0.955 173.917 174.900 -0.047 0.000 1.977 51 G CA -0.281 44.794 45.100 -0.042 0.000 1.541 51 G HN 0.632 8.898 8.290 -0.039 0.000 0.567 52 T N 1.982 116.493 114.554 -0.070 0.000 2.831 52 T HA 0.201 4.523 4.350 -0.046 0.000 0.287 52 T C -1.526 173.106 174.700 -0.114 0.000 1.070 52 T CA -1.414 60.646 62.100 -0.067 0.000 1.010 52 T CB 2.123 70.962 68.868 -0.048 0.000 1.264 52 T HN -0.594 7.592 8.240 -0.090 0.000 0.532 53 D N 2.547 122.903 120.400 -0.074 0.000 2.856 53 D HA 0.093 4.652 4.640 -0.135 0.000 0.242 53 D C -1.363 174.905 176.300 -0.054 0.000 1.226 53 D CA 0.344 54.306 54.000 -0.064 0.000 0.855 53 D CB -1.535 39.281 40.800 0.028 0.000 1.065 53 D HN 0.245 8.590 8.370 -0.041 0.000 0.462 54 S N -1.065 114.534 115.700 -0.167 0.000 2.552 54 S HA 0.392 5.060 4.470 0.125 -0.123 0.314 54 S C -1.132 173.376 174.600 -0.153 0.000 1.099 54 S CA -1.012 57.162 58.200 -0.043 0.000 1.070 54 S CB 2.361 65.559 63.200 -0.004 0.000 0.998 54 S HN -0.631 7.431 8.310 -0.221 0.115 0.474 55 Y N 4.724 125.087 120.300 0.104 0.000 2.545 55 Y HA 0.150 4.747 4.550 0.079 0.000 0.324 55 Y C -1.594 174.359 175.900 0.089 0.000 1.220 55 Y CA -0.772 57.385 58.100 0.095 0.000 1.290 55 Y CB 2.940 41.466 38.460 0.111 0.000 1.355 55 Y HN -0.333 8.250 8.280 0.504 0.000 0.516 56 A N -2.212 120.764 122.820 0.260 0.000 2.455 56 A HA 0.694 5.309 4.320 0.206 -0.172 0.300 56 A C -2.744 174.976 177.584 0.226 0.000 1.040 56 A CA -1.524 50.638 52.037 0.208 0.000 0.697 56 A CB 3.533 22.625 19.000 0.153 0.000 1.265 56 A HN 0.207 8.529 8.150 0.285 0.000 0.407 57 I N 3.004 123.724 120.570 0.250 0.000 2.339 57 I HA 0.733 5.203 4.170 0.251 -0.149 0.290 57 I C -1.487 174.827 176.117 0.328 0.000 0.994 57 I CA -2.079 59.392 61.300 0.285 0.000 1.191 57 I CB 3.058 41.208 38.000 0.250 0.000 1.343 57 I HN 0.012 8.375 8.210 0.256 0.000 0.458 58 T N 11.185 125.856 114.554 0.194 0.000 2.795 58 T HA 0.822 5.042 4.350 -0.546 -0.198 0.282 58 T C -0.379 174.353 174.700 0.053 0.000 0.980 58 T CA -0.363 61.649 62.100 -0.145 0.000 1.012 58 T CB 0.825 69.575 68.868 -0.198 0.000 0.936 58 T HN 0.331 8.689 8.240 0.197 0.000 0.457 59 F N 2.694 122.581 119.950 -0.104 0.000 2.764 59 F HA 0.505 5.122 4.527 0.033 -0.070 0.347 59 F C -2.630 173.153 175.800 -0.028 0.000 1.151 59 F CA -2.901 55.100 58.000 0.001 0.000 1.021 59 F CB 2.342 41.389 39.000 0.078 0.000 1.438 59 F HN 0.532 8.107 8.300 -1.209 0.000 0.516 60 R N 0.552 121.181 120.500 0.216 0.000 2.439 60 R HA 0.554 5.069 4.340 -0.014 -0.183 0.310 60 R C -1.531 174.845 176.300 0.126 0.000 0.955 60 R CA -1.613 54.540 56.100 0.088 0.000 0.853 60 R CB 3.319 33.662 30.300 0.071 0.000 1.171 60 R HN -0.302 8.172 8.270 0.340 0.000 0.449 61 A N 6.643 129.485 122.820 0.036 0.000 2.322 61 A HA 0.347 4.648 4.320 -0.033 0.000 0.327 61 A C -1.000 176.524 177.584 -0.100 0.000 1.394 61 A CA -1.424 50.570 52.037 -0.071 0.000 0.921 61 A CB 0.982 19.827 19.000 -0.259 0.000 1.153 61 A HN 0.619 8.647 8.150 -0.010 0.116 0.523 62 R N 2.741 123.204 120.500 -0.062 0.000 3.591 62 R HA -0.430 3.901 4.340 -0.015 0.000 0.268 62 R C -0.635 175.647 176.300 -0.029 0.000 1.102 62 R CA 1.243 57.317 56.100 -0.044 0.000 0.732 62 R CB -0.827 29.429 30.300 -0.073 0.000 1.117 62 R HN 0.831 9.081 8.270 -0.034 0.000 0.472 63 G N -4.405 104.385 108.800 -0.016 0.000 2.906 63 G HA2 -0.317 3.644 3.960 0.001 0.000 0.196 63 G HA3 -0.317 3.635 3.960 -0.013 0.000 0.196 63 G C -0.972 173.917 174.900 -0.018 0.000 2.215 63 G CA -0.287 44.807 45.100 -0.010 0.000 1.518 63 G HN -0.177 8.073 8.290 -0.007 0.036 0.495 64 K N 1.980 122.362 120.400 -0.029 0.000 2.218 64 K HA -0.208 4.098 4.320 -0.023 0.000 0.250 64 K C -1.336 175.229 176.600 -0.058 0.000 1.024 64 K CA 0.719 56.986 56.287 -0.032 0.000 0.842 64 K CB 0.640 33.125 32.500 -0.024 0.000 1.041 64 K HN -0.351 7.877 8.250 -0.035 0.000 0.522 65 V N -0.090 119.769 119.914 -0.091 0.000 2.524 65 V HA 0.345 4.501 4.120 -0.235 -0.177 0.297 65 V C -1.165 174.722 176.094 -0.345 0.000 1.035 65 V CA -0.765 61.403 62.300 -0.220 0.000 0.867 65 V CB 2.799 34.503 31.823 -0.198 0.000 1.004 65 V HN 0.225 8.380 8.190 -0.058 0.000 0.426 66 K N 4.875 124.906 120.400 -0.616 0.000 2.245 66 K HA 0.310 4.516 4.320 -0.190 0.000 0.234 66 K C -1.891 173.995 176.600 -1.190 0.000 1.021 66 K CA -2.242 53.682 56.287 -0.604 0.000 0.898 66 K CB 3.170 35.497 32.500 -0.289 0.000 1.163 66 K HN -0.064 7.760 8.250 -0.711 0.000 0.459 67 H N -1.774 117.049 119.070 -0.412 0.000 2.771 67 H HA 0.786 5.423 4.556 -0.263 -0.239 0.361 67 H C -0.421 174.961 175.328 0.090 0.000 1.108 67 H CA -0.924 55.014 56.048 -0.183 0.000 1.201 67 H CB 3.418 33.131 29.762 -0.082 0.000 1.681 67 H HN 0.163 8.435 8.280 -0.013 0.000 0.534 68 C N 3.616 123.149 119.300 0.387 0.000 2.301 68 C HA 0.118 4.728 4.460 0.250 0.000 0.323 68 C C -0.947 174.169 174.990 0.209 0.000 1.265 68 C CA -2.122 57.079 59.018 0.305 0.000 1.503 68 C CB 1.545 29.475 27.740 0.316 0.000 2.195 68 C HN 0.413 8.913 8.230 0.450 0.000 0.477 69 R N 8.673 129.266 120.500 0.155 0.000 2.489 69 R HA -0.019 4.402 4.340 0.136 0.000 0.287 69 R C -0.942 175.438 176.300 0.133 0.000 1.053 69 R CA 0.119 56.297 56.100 0.129 0.000 1.036 69 R CB -0.004 30.351 30.300 0.093 0.000 0.966 69 R HN 0.481 8.837 8.270 0.142 0.000 0.432 70 I N 7.110 127.778 120.570 0.163 0.000 2.339 70 I HA 0.090 4.348 4.170 0.147 0.000 0.290 70 I C -1.541 174.699 176.117 0.206 0.000 0.994 70 I CA -0.543 60.868 61.300 0.187 0.000 1.191 70 I CB 0.898 39.035 38.000 0.228 0.000 1.343 70 I HN 0.797 9.114 8.210 0.178 0.000 0.458 71 N N 7.492 126.287 118.700 0.159 0.000 2.592 71 N HA 0.338 5.155 4.740 0.128 0.000 0.292 71 N C -1.933 173.631 175.510 0.090 0.000 1.260 71 N CA -1.797 51.323 53.050 0.117 0.000 0.910 71 N CB 3.775 42.302 38.487 0.067 0.000 1.257 71 N HN 0.211 8.675 8.380 0.139 0.000 0.569 72 R N -1.714 118.789 120.500 0.005 0.000 2.686 72 R HA 0.510 4.920 4.340 -0.144 -0.156 0.283 72 R C -1.107 175.119 176.300 -0.123 0.000 0.978 72 R CA -0.472 55.560 56.100 -0.114 0.000 0.897 72 R CB 2.884 33.073 30.300 -0.186 0.000 1.192 72 R HN 0.168 8.445 8.270 0.011 0.000 0.457 73 D N 4.738 125.022 120.400 -0.193 0.000 2.502 73 D HA 0.219 4.804 4.640 -0.091 0.000 0.301 73 D C -1.226 174.970 176.300 -0.173 0.000 1.202 73 D CA -0.351 53.554 54.000 -0.158 0.000 0.878 73 D CB 0.773 41.471 40.800 -0.171 0.000 1.062 73 D HN 0.437 8.546 8.370 -0.256 0.107 0.499 74 G N -0.562 108.134 108.800 -0.174 0.000 2.788 74 G HA2 -0.366 3.490 3.960 -0.173 0.000 0.249 74 G HA3 -0.366 3.498 3.960 -0.159 0.000 0.249 74 G C -0.569 174.074 174.900 -0.429 0.000 1.008 74 G CA -0.278 44.693 45.100 -0.216 0.000 1.220 74 G HN -0.374 7.824 8.290 -0.153 0.000 0.506 75 R N -3.177 117.102 120.500 -0.368 0.000 3.701 75 R HA -0.524 3.619 4.340 -0.328 0.000 0.276 75 R C -2.185 173.806 176.300 -0.515 0.000 1.150 75 R CA 1.400 57.251 56.100 -0.415 0.000 0.763 75 R CB -1.826 28.259 30.300 -0.357 0.000 1.147 75 R HN 0.443 8.553 8.270 -0.267 0.000 0.489 76 H N -4.611 114.226 119.070 -0.387 0.000 2.851 76 H HA 0.265 4.655 4.556 -0.278 0.000 0.372 76 H C -0.946 174.072 175.328 -0.517 0.000 1.158 76 H CA -1.949 53.855 56.048 -0.407 0.000 1.159 76 H CB 3.269 32.753 29.762 -0.464 0.000 1.757 76 H HN -0.739 7.261 8.280 -0.399 0.041 0.546 77 F N 0.696 120.651 119.950 0.007 0.000 2.399 77 F HA 0.247 4.892 4.527 -0.014 -0.126 0.334 77 F C -0.841 174.944 175.800 -0.024 0.000 1.097 77 F CA -0.229 57.764 58.000 -0.011 0.000 1.076 77 F CB 1.718 40.713 39.000 -0.008 0.000 1.162 77 F HN 0.013 8.470 8.300 0.262 0.000 0.495 78 V N 1.349 121.358 119.914 0.159 0.000 2.419 78 V HA 0.400 4.762 4.120 0.134 -0.162 0.287 78 V C -0.369 175.807 176.094 0.136 0.000 1.017 78 V CA -1.939 60.427 62.300 0.110 0.000 0.844 78 V CB 0.763 32.599 31.823 0.021 0.000 1.011 78 V HN 0.776 8.983 8.190 0.183 0.092 0.429 79 L N 8.898 130.208 121.223 0.146 0.000 1.932 79 L HA -0.273 4.095 4.340 0.047 0.000 0.217 79 L C 0.368 177.299 176.870 0.101 0.000 1.077 79 L CA 4.023 58.909 54.840 0.076 0.000 0.765 79 L CB 0.257 42.308 42.059 -0.013 0.000 0.888 79 L HN 0.834 9.189 8.230 0.209 0.000 0.433 80 G N -5.572 103.307 108.800 0.131 0.000 2.316 80 G HA2 0.087 4.104 3.960 0.095 0.000 0.196 80 G HA3 0.087 4.113 3.960 0.109 0.000 0.196 80 G C -0.427 174.537 174.900 0.106 0.000 1.478 80 G CA 0.131 45.298 45.100 0.111 0.000 0.595 80 G HN 0.247 8.643 8.290 0.176 0.000 1.111 81 T N 0.772 115.406 114.554 0.133 0.000 2.889 81 T HA 0.387 4.785 4.350 0.080 0.000 0.278 81 T C -0.518 174.243 174.700 0.102 0.000 0.995 81 T CA -1.939 60.223 62.100 0.103 0.000 0.966 81 T CB 1.902 70.826 68.868 0.093 0.000 1.237 81 T HN -0.330 8.019 8.240 0.182 0.000 0.591 82 S N 2.552 118.295 115.700 0.071 0.000 3.944 82 S HA -0.126 4.418 4.470 0.123 0.000 0.215 82 S C -1.124 173.484 174.600 0.014 0.000 1.220 82 S CA 1.245 59.483 58.200 0.062 0.000 0.950 82 S CB -1.464 61.741 63.200 0.008 0.000 1.615 82 S HN 0.200 8.543 8.310 0.054 0.000 0.466 83 A N 4.137 126.974 122.820 0.029 0.000 2.483 83 A HA 0.352 4.446 4.320 -0.377 0.000 0.308 83 A C -2.129 175.215 177.584 -0.399 0.000 1.291 83 A CA -0.689 51.212 52.037 -0.227 0.000 0.774 83 A CB 1.165 20.186 19.000 0.034 0.000 1.134 83 A HN 0.028 8.194 8.150 0.100 0.044 0.471 84 Y N 2.776 122.637 120.300 -0.732 0.000 2.377 84 Y HA 0.013 4.351 4.550 -0.353 0.000 0.330 84 Y C -0.193 175.136 175.900 -0.952 0.000 1.108 84 Y CA -0.217 57.507 58.100 -0.626 0.000 1.308 84 Y CB 0.266 38.430 38.460 -0.494 0.000 1.216 84 Y HN 0.201 8.321 8.280 -0.267 0.000 0.518 85 F N 3.214 123.131 119.950 -0.056 0.000 2.745 85 F HA 0.173 4.689 4.527 -0.019 0.000 0.343 85 F C -0.013 175.860 175.800 0.121 0.000 1.196 85 F CA -1.059 56.944 58.000 0.005 0.000 1.021 85 F CB 2.381 41.387 39.000 0.009 0.000 1.297 85 F HN -0.149 8.083 8.300 -0.114 0.000 0.486 86 E N 5.072 125.425 120.200 0.256 0.000 2.233 86 E HA -0.316 4.308 4.350 0.457 0.000 0.199 86 E C -0.994 175.888 176.600 0.470 0.000 1.004 86 E CA 2.492 59.100 56.400 0.346 0.000 0.819 86 E CB 0.481 30.333 29.700 0.253 0.000 0.738 86 E HN 0.583 9.046 8.360 0.172 0.000 0.478 87 S N -7.302 108.635 115.700 0.396 0.000 2.537 87 S HA 0.174 4.779 4.470 0.225 0.000 0.271 87 S C 0.386 174.932 174.600 -0.090 0.000 1.148 87 S CA -1.448 56.872 58.200 0.199 0.000 0.868 87 S CB 2.720 66.074 63.200 0.257 0.000 1.115 87 S HN -0.779 7.696 8.310 0.355 0.047 0.461 88 L N 2.037 122.914 121.223 -0.577 0.000 2.137 88 L HA -0.378 3.699 4.340 -0.438 0.000 0.213 88 L C 1.372 178.144 176.870 -0.165 0.000 1.085 88 L CA 3.175 57.754 54.840 -0.435 0.000 0.760 88 L CB -0.471 41.302 42.059 -0.477 0.000 0.893 88 L HN 0.718 8.225 8.230 -1.205 0.000 0.434 89 V N -1.232 118.710 119.914 0.048 0.000 2.231 89 V HA -0.573 3.746 4.120 0.332 0.000 0.248 89 V C 2.245 178.323 176.094 -0.026 0.000 1.054 89 V CA 3.865 66.255 62.300 0.150 0.000 1.015 89 V CB -0.982 30.951 31.823 0.184 0.000 0.638 89 V HN -0.411 7.783 8.190 0.060 0.033 0.444 90 E N -1.027 119.156 120.200 -0.029 0.000 2.118 90 E HA -0.362 3.994 4.350 0.009 0.000 0.195 90 E C 2.716 179.049 176.600 -0.444 0.000 0.992 90 E CA 2.981 59.350 56.400 -0.052 0.000 0.804 90 E CB -0.396 29.412 29.700 0.180 0.000 0.741 90 E HN -0.674 7.711 8.360 0.041 0.000 0.458 91 L N -0.084 120.587 121.223 -0.920 0.000 2.079 91 L HA -0.367 2.066 4.340 -3.178 0.000 0.210 91 L C 1.599 178.007 176.870 -0.770 0.000 1.081 91 L CA 3.218 57.095 54.840 -1.604 0.000 0.752 91 L CB -0.098 41.268 42.059 -1.154 0.000 0.896 91 L HN -0.781 7.022 8.230 -0.571 0.084 0.433 92 V N -0.942 118.632 119.914 -0.566 0.000 2.307 92 V HA -0.494 3.196 4.120 -0.717 0.000 0.245 92 V C 2.246 178.134 176.094 -0.344 0.000 1.045 92 V CA 4.275 66.242 62.300 -0.556 0.000 1.024 92 V CB -1.074 30.384 31.823 -0.609 0.000 0.651 92 V HN 0.067 7.853 8.190 -0.485 0.114 0.449 93 S N -0.297 115.278 115.700 -0.208 0.000 2.402 93 S HA -0.264 4.330 4.470 -0.124 -0.198 0.229 93 S C 2.053 176.602 174.600 -0.085 0.000 1.021 93 S CA 2.784 60.917 58.200 -0.112 0.000 0.974 93 S CB -0.036 63.141 63.200 -0.039 0.000 0.800 93 S HN -0.507 7.683 8.310 -0.200 0.000 0.484 94 Y N 2.132 122.320 120.300 -0.186 0.000 2.163 94 Y HA -0.396 4.095 4.550 -0.099 0.000 0.288 94 Y C 1.662 177.487 175.900 -0.126 0.000 1.136 94 Y CA 3.758 61.795 58.100 -0.105 0.000 1.147 94 Y CB 0.259 38.735 38.460 0.026 0.000 0.987 94 Y HN -0.091 8.048 8.280 -0.061 0.104 0.509 95 Y N -3.579 116.658 120.300 -0.106 0.000 2.314 95 Y HA -0.294 4.234 4.550 -0.037 0.000 0.293 95 Y C 1.501 177.254 175.900 -0.246 0.000 1.129 95 Y CA 3.089 61.099 58.100 -0.151 0.000 1.201 95 Y CB -0.237 38.086 38.460 -0.228 0.000 0.999 95 Y HN -0.485 7.957 8.280 0.269 0.000 0.541 96 E N -4.304 115.814 120.200 -0.137 0.000 2.253 96 E HA -0.342 4.037 4.350 -0.185 -0.141 0.202 96 E C 0.587 177.087 176.600 -0.167 0.000 1.014 96 E CA 2.579 58.876 56.400 -0.172 0.000 0.823 96 E CB -0.161 29.442 29.700 -0.162 0.000 0.736 96 E HN -0.505 7.756 8.360 -0.136 0.018 0.478 97 K N -4.613 115.645 120.400 -0.236 0.000 2.078 97 K HA 0.016 4.238 4.320 -0.163 0.000 0.203 97 K C 0.975 177.492 176.600 -0.138 0.000 1.043 97 K CA 0.852 56.995 56.287 -0.240 0.000 0.960 97 K CB 1.028 33.288 32.500 -0.401 0.000 0.761 97 K HN -0.794 7.239 8.250 -0.297 0.039 0.448 98 H N -0.328 118.584 119.070 -0.263 0.000 2.408 98 H HA -0.125 4.313 4.556 -0.197 0.000 0.345 98 H C -1.545 173.664 175.328 -0.198 0.000 1.547 98 H CA -0.727 55.173 56.048 -0.247 0.000 1.447 98 H CB 1.065 30.629 29.762 -0.330 0.000 1.686 98 H HN -1.025 7.004 8.280 -0.417 0.000 0.625 99 A N -2.291 120.510 122.820 -0.032 0.000 2.242 99 A HA -0.010 4.402 4.320 -0.031 -0.111 0.304 99 A C -1.507 176.052 177.584 -0.041 0.000 1.100 99 A CA -0.548 51.466 52.037 -0.040 0.000 0.860 99 A CB 1.957 20.941 19.000 -0.027 0.000 1.168 99 A HN 0.042 8.160 8.150 -0.053 0.000 0.503 100 L N -2.391 118.836 121.223 0.007 0.000 2.641 100 L HA 0.289 4.690 4.340 0.101 0.000 0.207 100 L C 0.087 176.975 176.870 0.029 0.000 1.049 100 L CA 2.082 56.934 54.840 0.019 0.000 0.866 100 L CB 2.134 44.123 42.059 -0.116 0.000 1.264 100 L HN -0.020 8.222 8.230 0.021 0.000 0.483 101 Y N -0.764 119.517 120.300 -0.030 0.000 2.488 101 Y HA 0.201 4.788 4.550 0.061 0.000 0.262 101 Y C 0.764 176.682 175.900 0.030 0.000 1.108 101 Y CA 1.449 59.572 58.100 0.038 0.000 1.299 101 Y CB 1.070 39.591 38.460 0.100 0.000 1.231 101 Y HN -0.495 7.886 8.280 0.169 0.000 0.507 102 R N -2.017 118.716 120.500 0.387 0.000 2.789 102 R HA 0.174 4.628 4.340 0.191 0.000 0.166 102 R C 0.189 176.546 176.300 0.096 0.000 0.957 102 R CA 0.497 56.733 56.100 0.226 0.000 1.084 102 R CB 1.057 31.490 30.300 0.222 0.000 1.312 102 R HN -0.301 8.170 8.270 0.334 0.000 0.546 103 K N -1.810 118.631 120.400 0.069 0.000 2.504 103 K HA 0.092 4.421 4.320 0.016 0.000 0.203 103 K C 0.185 176.794 176.600 0.015 0.000 1.350 103 K CA -0.051 56.252 56.287 0.027 0.000 0.953 103 K CB 0.998 33.508 32.500 0.016 0.000 1.243 103 K HN -0.119 8.178 8.250 0.077 0.000 0.534 104 M N -0.622 118.994 119.600 0.026 0.000 2.167 104 M HA -0.010 4.468 4.480 -0.004 0.000 0.300 104 M C -1.974 174.323 176.300 -0.006 0.000 1.171 104 M CA 1.205 56.512 55.300 0.011 0.000 1.171 104 M CB 0.980 33.597 32.600 0.028 0.000 1.396 104 M HN -0.722 7.593 8.290 0.040 0.000 0.466 105 R N -2.400 118.075 120.500 -0.041 0.000 2.687 105 R HA 0.122 4.416 4.340 -0.076 0.000 0.265 105 R C -1.696 174.529 176.300 -0.125 0.000 1.048 105 R CA -1.114 54.938 56.100 -0.080 0.000 0.884 105 R CB 2.308 32.562 30.300 -0.078 0.000 1.258 105 R HN -0.004 8.238 8.270 -0.046 0.000 0.469 106 L N 0.771 121.868 121.223 -0.209 0.000 2.878 106 L HA -0.258 4.039 4.340 -0.070 0.000 0.285 106 L C 0.057 176.842 176.870 -0.142 0.000 1.090 106 L CA 1.599 56.279 54.840 -0.266 0.000 1.030 106 L CB -2.014 39.559 42.059 -0.809 0.000 1.431 106 L HN 0.517 8.606 8.230 -0.236 0.000 0.456 107 R N 3.071 123.500 120.500 -0.119 0.000 2.320 107 R HA 0.176 4.356 4.340 -0.267 0.000 0.193 107 R C 0.010 176.076 176.300 -0.390 0.000 0.885 107 R CA 0.508 56.376 56.100 -0.387 0.000 1.085 107 R CB 3.241 33.092 30.300 -0.749 0.000 1.253 107 R HN -0.172 8.089 8.270 -0.014 0.000 0.636 108 Y N -0.572 119.807 120.300 0.132 0.000 2.686 108 Y HA 0.385 4.961 4.550 0.043 0.000 0.331 108 Y C -2.123 173.748 175.900 -0.049 0.000 0.996 108 Y CA -3.958 54.173 58.100 0.052 0.000 1.293 108 Y CB -0.334 38.143 38.460 0.029 0.000 1.092 108 Y HN -0.538 7.702 8.280 -0.066 0.000 0.524 109 P HA 0.060 3.737 4.420 -1.510 -0.162 0.267 109 P C -0.468 176.670 177.300 -0.270 0.000 1.328 109 P CA -0.686 62.041 63.100 -0.621 0.000 0.990 109 P CB -0.361 31.055 31.700 -0.474 0.000 1.168 110 V N 5.998 125.768 119.914 -0.239 0.000 2.717 110 V HA -0.350 3.727 4.120 -0.071 0.000 0.302 110 V C 0.059 176.176 176.094 0.037 0.000 1.097 110 V CA 1.690 63.953 62.300 -0.061 0.000 1.262 110 V CB 0.294 32.110 31.823 -0.012 0.000 0.846 110 V HN -0.141 7.845 8.190 -0.340 0.000 0.485 111 T N 2.181 116.743 114.554 0.013 0.000 2.924 111 T HA 0.507 4.858 4.350 0.003 0.000 0.291 111 T C -0.782 173.936 174.700 0.030 0.000 1.045 111 T CA -3.664 58.442 62.100 0.010 0.000 1.015 111 T CB 0.810 69.666 68.868 -0.020 0.000 1.103 111 T HN -0.276 7.938 8.240 -0.045 0.000 0.496 112 P HA 0.030 4.520 4.420 0.117 0.000 0.226 112 P C 0.678 177.983 177.300 0.007 0.000 1.153 112 P CA 1.736 64.853 63.100 0.028 0.000 0.777 112 P CB 0.370 32.044 31.700 -0.043 0.000 0.794 113 E N -2.105 118.085 120.200 -0.017 0.000 2.190 113 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 113 E C 0.810 177.396 176.600 -0.022 0.000 0.978 113 E CA 2.168 58.560 56.400 -0.013 0.000 0.839 113 E CB -0.382 29.309 29.700 -0.015 0.000 0.787 113 E HN 0.034 8.325 8.360 -0.030 0.051 0.473 114 L N 0.777 121.954 121.223 -0.076 0.000 2.005 114 L HA -0.268 3.972 4.340 -0.166 0.000 0.207 114 L C 1.388 178.161 176.870 -0.162 0.000 1.072 114 L CA 3.044 57.761 54.840 -0.205 0.000 0.744 114 L CB -0.185 41.657 42.059 -0.363 0.000 0.895 114 L HN -0.726 7.370 8.230 -0.069 0.093 0.433 115 L N -4.388 116.779 121.223 -0.092 0.000 2.034 115 L HA -0.442 3.886 4.340 -0.021 0.000 0.217 115 L C 1.697 178.599 176.870 0.052 0.000 1.077 115 L CA 3.108 57.941 54.840 -0.011 0.000 0.769 115 L CB -1.060 41.010 42.059 0.018 0.000 0.890 115 L HN -0.630 7.554 8.230 -0.076 0.000 0.435 116 E N -5.099 115.128 120.200 0.045 0.000 2.047 116 E HA -0.263 4.121 4.350 0.056 0.000 0.191 116 E C 2.945 179.600 176.600 0.092 0.000 0.987 116 E CA 1.992 58.427 56.400 0.058 0.000 0.799 116 E CB 0.094 29.818 29.700 0.040 0.000 0.752 116 E HN -0.505 7.866 8.360 0.025 0.004 0.449 117 R N 0.234 120.804 120.500 0.116 0.000 2.193 117 R HA -0.276 4.133 4.340 0.115 0.000 0.229 117 R C 1.157 177.639 176.300 0.303 0.000 1.110 117 R CA 2.407 58.614 56.100 0.179 0.000 0.988 117 R CB -0.129 30.285 30.300 0.190 0.000 0.871 117 R HN -0.381 7.870 8.270 0.078 0.066 0.458 118 Y N -4.165 116.132 120.300 -0.005 0.000 2.532 118 Y HA 0.088 4.629 4.550 -0.014 0.000 0.283 118 Y C -1.103 174.793 175.900 -0.007 0.000 1.181 118 Y CA -0.864 57.230 58.100 -0.010 0.000 1.256 118 Y CB -0.279 38.173 38.460 -0.014 0.000 1.112 118 Y HN -0.137 8.187 8.280 0.317 0.146 0.521 119 S N -1.220 114.556 115.700 0.127 0.000 2.652 119 S HA 0.035 4.534 4.470 0.048 0.000 0.273 119 S C -1.312 173.315 174.600 0.044 0.000 1.172 119 S CA 0.518 58.759 58.200 0.068 0.000 1.009 119 S CB 1.412 64.651 63.200 0.067 0.000 1.094 119 S HN -0.400 7.795 8.310 0.135 0.196 0.471 120 G N 6.321 115.136 108.800 0.024 0.000 2.722 120 G HA2 -0.211 3.755 3.960 0.010 0.000 0.686 120 G HA3 -0.211 3.761 3.960 0.020 0.000 0.686 120 G C -1.861 173.048 174.900 0.014 0.000 1.282 120 G CA -0.751 44.359 45.100 0.017 0.000 0.817 120 G HN -0.199 8.101 8.290 0.016 0.000 0.605 121 P HA 0.014 4.435 4.420 0.001 0.000 0.217 121 P C -0.504 176.802 177.300 0.010 0.000 1.151 121 P CA 0.563 63.666 63.100 0.005 0.000 0.828 121 P CB 0.666 32.366 31.700 0.001 0.000 0.788 122 S N -1.860 113.847 115.700 0.011 0.000 2.600 122 S HA 0.165 4.643 4.470 0.013 0.000 0.300 122 S C -1.473 173.137 174.600 0.016 0.000 1.087 122 S CA -0.778 57.430 58.200 0.012 0.000 0.965 122 S CB 1.679 64.884 63.200 0.009 0.000 1.089 122 S HN -0.506 7.810 8.310 0.010 0.000 0.496 123 S N 2.118 117.828 115.700 0.016 0.000 2.776 123 S HA 0.218 4.699 4.470 0.017 0.000 0.284 123 S C -1.065 173.542 174.600 0.013 0.000 1.160 123 S CA 0.207 58.417 58.200 0.017 0.000 1.051 123 S CB -0.154 63.059 63.200 0.023 0.000 1.037 123 S HN 0.103 8.422 8.310 0.014 0.000 0.485 124 G N 0.000 108.807 108.800 0.011 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 124 G CA 0.000 45.105 45.100 0.009 0.000 0.502 124 G HN 0.000 8.297 8.290 0.012 0.000 0.925