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 1z9b_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEFELGTRGS SRVDLQEQRS VKTRVSLDDL FEQIKQGEMK ELNLIVKADV DATA SEQUENCE QGSVEALVAA LQKIDVEGVR VKIIHAAVGA ITESDISLAT ASNAIVIGFN DATA SEQUENCE VRPDANAKRA AESEKVDIRL HRIIYNVIEE IEAAM 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 N HA 0.000 4.612 4.740 -0.213 0.000 0.220 1 N C 0.000 175.316 175.510 -0.323 0.000 1.280 1 N CA 0.000 52.888 53.050 -0.271 0.000 0.885 1 N CB 0.000 38.241 38.487 -0.410 0.000 1.341 2 E N -0.363 119.615 120.200 -0.370 0.000 7.473 2 E HA -0.128 4.153 4.350 -0.116 0.000 0.374 2 E C -1.608 174.797 176.600 -0.325 0.000 0.644 2 E CA 0.343 56.603 56.400 -0.234 0.000 1.131 2 E CB -0.300 29.341 29.700 -0.099 0.000 0.938 2 E HN -0.007 8.133 8.360 -0.367 0.000 0.266 3 F N 3.206 123.155 119.950 -0.001 0.000 2.391 3 F HA -0.014 4.513 4.527 -0.001 0.000 0.359 3 F C 0.166 175.965 175.800 -0.001 0.000 1.122 3 F CA -0.112 57.887 58.000 -0.001 0.000 1.120 3 F CB 0.663 39.662 39.000 -0.001 0.000 1.142 3 F HN 0.053 8.474 8.300 0.201 0.000 0.483 4 E N 3.532 123.811 120.200 0.132 0.000 6.165 4 E HA -0.259 4.129 4.350 0.062 0.000 0.190 4 E C -1.276 175.351 176.600 0.046 0.000 1.399 4 E CA -0.108 56.340 56.400 0.081 0.000 1.382 4 E CB -0.618 29.134 29.700 0.087 0.000 0.979 4 E HN 0.495 8.916 8.360 0.100 0.000 0.311 5 L N 2.728 123.964 121.223 0.022 0.000 2.261 5 L HA 0.199 4.547 4.340 0.013 0.000 0.289 5 L C 0.592 177.469 176.870 0.013 0.000 1.059 5 L CA -0.028 54.819 54.840 0.011 0.000 0.816 5 L CB -1.729 40.328 42.059 -0.004 0.000 1.191 5 L HN 0.091 8.331 8.230 0.017 0.000 0.431 6 G N 4.308 113.117 108.800 0.014 0.000 3.259 6 G HA2 0.263 4.230 3.960 0.011 0.000 0.178 6 G HA3 0.263 4.232 3.960 0.016 0.000 0.178 6 G C -1.277 173.628 174.900 0.010 0.000 1.129 6 G CA 0.119 45.227 45.100 0.013 0.000 0.816 6 G HN 0.151 8.451 8.290 0.016 0.000 0.634 7 T N 1.755 116.314 114.554 0.010 0.000 2.837 7 T HA 0.056 4.410 4.350 0.006 0.000 0.285 7 T C -0.307 174.398 174.700 0.008 0.000 0.984 7 T CA -0.705 61.400 62.100 0.008 0.000 1.049 7 T CB 1.113 69.984 68.868 0.006 0.000 0.947 7 T HN -0.240 8.006 8.240 0.011 0.000 0.472 8 R N 7.764 128.269 120.500 0.007 0.000 2.296 8 R HA 0.174 4.520 4.340 0.009 0.000 0.327 8 R C 0.359 176.662 176.300 0.006 0.000 1.137 8 R CA -0.522 55.583 56.100 0.007 0.000 1.020 8 R CB 0.307 30.611 30.300 0.006 0.000 1.110 8 R HN 0.382 8.656 8.270 0.006 0.000 0.499 9 G N 5.504 114.308 108.800 0.006 0.000 3.197 9 G HA2 0.078 4.041 3.960 0.005 0.000 0.257 9 G HA3 0.078 4.041 3.960 0.005 0.000 0.257 9 G C -1.110 173.792 174.900 0.005 0.000 0.835 9 G CA 0.094 45.197 45.100 0.005 0.000 2.001 9 G HN 0.769 9.064 8.290 0.007 0.000 0.625 10 S N 0.376 116.078 115.700 0.004 0.000 2.564 10 S HA 0.093 4.565 4.470 0.004 0.000 0.231 10 S C 1.172 175.774 174.600 0.003 0.000 1.067 10 S CA 0.681 58.883 58.200 0.004 0.000 0.908 10 S CB 0.446 63.649 63.200 0.004 0.000 0.809 10 S HN -0.067 8.169 8.310 0.004 0.077 0.491 11 S N 1.585 117.287 115.700 0.003 0.000 2.634 11 S HA 0.069 4.541 4.470 0.003 0.000 0.221 11 S C 0.079 174.680 174.600 0.003 0.000 0.952 11 S CA 1.050 59.252 58.200 0.003 0.000 0.930 11 S CB 0.186 63.387 63.200 0.003 0.000 0.780 11 S HN -0.508 7.804 8.310 0.003 0.000 0.498 12 R N -1.318 119.183 120.500 0.003 0.000 2.276 12 R HA 0.017 4.358 4.340 0.003 0.000 0.196 12 R C -0.518 175.784 176.300 0.003 0.000 0.961 12 R CA 0.346 56.447 56.100 0.003 0.000 1.024 12 R CB -0.191 30.111 30.300 0.003 0.000 0.940 12 R HN -0.022 8.153 8.270 0.003 0.098 0.480 13 V N -1.761 118.154 119.914 0.003 0.000 3.345 13 V HA 0.190 4.311 4.120 0.002 0.000 0.308 13 V C -1.329 174.766 176.094 0.002 0.000 1.168 13 V CA -2.381 59.921 62.300 0.002 0.000 1.024 13 V CB 1.477 33.302 31.823 0.002 0.000 1.211 13 V HN -0.746 7.390 8.190 0.003 0.056 0.461 14 D N -0.545 119.857 120.400 0.002 0.000 2.345 14 D HA -0.060 4.582 4.640 0.002 0.000 0.247 14 D C -0.681 175.620 176.300 0.002 0.000 1.108 14 D CA -0.066 53.936 54.000 0.002 0.000 0.894 14 D CB 0.555 41.357 40.800 0.002 0.000 1.203 14 D HN -0.063 8.308 8.370 0.002 0.000 0.430 15 L N 1.894 123.119 121.223 0.002 0.000 2.270 15 L HA 0.183 4.524 4.340 0.003 0.000 0.286 15 L C -0.481 176.390 176.870 0.003 0.000 1.059 15 L CA -0.291 54.550 54.840 0.003 0.000 0.839 15 L CB -0.853 41.207 42.059 0.003 0.000 1.221 15 L HN 0.096 8.328 8.230 0.002 0.000 0.431 16 Q N 3.412 123.214 119.800 0.003 0.000 2.962 16 Q HA 0.283 4.625 4.340 0.003 0.000 0.282 16 Q C -1.246 174.755 176.000 0.003 0.000 1.058 16 Q CA -2.208 53.597 55.803 0.003 0.000 0.854 16 Q CB 1.380 30.120 28.738 0.003 0.000 1.441 16 Q HN 0.208 8.480 8.270 0.003 0.000 0.497 17 E N -1.235 118.967 120.200 0.003 0.000 2.391 17 E HA -0.081 4.271 4.350 0.003 0.000 0.255 17 E C -0.434 176.168 176.600 0.002 0.000 1.187 17 E CA 0.067 56.469 56.400 0.003 0.000 0.941 17 E CB -0.035 29.668 29.700 0.004 0.000 1.010 17 E HN -0.056 8.306 8.360 0.004 0.000 0.458 18 Q N -4.099 115.702 119.800 0.002 0.000 2.502 18 Q HA -0.376 3.965 4.340 0.001 0.000 0.273 18 Q C -0.809 175.191 176.000 0.001 0.000 1.127 18 Q CA 0.458 56.262 55.803 0.001 0.000 0.952 18 Q CB -0.438 28.301 28.738 0.001 0.000 1.333 18 Q HN 0.420 8.691 8.270 0.002 0.000 0.494 19 R N -0.752 119.749 120.500 0.002 0.000 2.115 19 R HA -0.175 4.167 4.340 0.002 0.000 0.230 19 R C 0.737 177.038 176.300 0.002 0.000 1.111 19 R CA 1.712 57.813 56.100 0.002 0.000 0.976 19 R CB -0.378 29.924 30.300 0.002 0.000 0.870 19 R HN 0.059 8.303 8.270 0.002 0.026 0.445 20 S N -1.491 114.210 115.700 0.001 0.000 2.377 20 S HA -0.123 4.348 4.470 0.001 0.000 0.223 20 S C 0.230 174.831 174.600 0.001 0.000 1.030 20 S CA 0.959 59.160 58.200 0.001 0.000 0.970 20 S CB 0.226 63.426 63.200 -0.000 0.000 0.830 20 S HN -0.366 7.924 8.310 0.001 0.021 0.473 21 V N 0.609 120.523 119.914 0.001 0.000 3.697 21 V HA -0.374 3.746 4.120 0.000 0.000 0.527 21 V C 0.090 176.184 176.094 0.000 0.000 0.682 21 V CA 1.111 63.412 62.300 0.000 0.000 2.086 21 V CB 0.492 32.316 31.823 0.001 0.000 2.493 21 V HN -0.454 7.655 8.190 0.000 0.081 0.516 22 K N 3.981 124.380 120.400 -0.001 0.000 10.062 22 K HA -0.288 4.032 4.320 -0.001 0.000 0.515 22 K C -0.697 175.902 176.600 -0.002 0.000 0.373 22 K CA 2.492 58.778 56.287 -0.001 0.000 1.953 22 K CB -1.140 31.360 32.500 -0.000 0.000 0.729 22 K HN 0.531 8.781 8.250 -0.001 0.000 1.124 23 T N -0.418 114.135 114.554 -0.002 0.000 3.219 23 T HA -0.074 4.273 4.350 -0.005 0.000 0.249 23 T C -0.526 174.171 174.700 -0.005 0.000 1.099 23 T CA 0.191 62.289 62.100 -0.004 0.000 0.988 23 T CB 0.144 69.010 68.868 -0.003 0.000 0.999 23 T HN 0.025 8.203 8.240 -0.001 0.061 0.550 24 R N 0.825 121.322 120.500 -0.004 0.000 2.641 24 R HA 0.098 4.436 4.340 -0.004 0.000 0.269 24 R C -1.180 175.116 176.300 -0.006 0.000 1.074 24 R CA -0.171 55.927 56.100 -0.004 0.000 1.133 24 R CB 0.542 30.841 30.300 -0.002 0.000 1.029 24 R HN -0.454 7.763 8.270 -0.003 0.051 0.488 25 V N 1.011 120.920 119.914 -0.007 0.000 3.036 25 V HA 0.146 4.261 4.120 -0.009 0.000 0.288 25 V C -0.810 175.278 176.094 -0.009 0.000 1.407 25 V CA -0.735 61.559 62.300 -0.010 0.000 0.983 25 V CB 1.987 33.800 31.823 -0.016 0.000 1.128 25 V HN -0.192 7.995 8.190 -0.006 0.000 0.439 26 S N 4.994 120.690 115.700 -0.008 0.000 2.339 26 S HA 0.198 4.667 4.470 -0.001 0.000 0.213 26 S C -0.357 174.237 174.600 -0.009 0.000 1.033 26 S CA 1.409 59.607 58.200 -0.003 0.000 0.950 26 S CB 0.406 63.608 63.200 0.003 0.000 0.893 26 S HN -0.058 8.247 8.310 -0.008 0.000 0.492 27 L N 2.835 124.048 121.223 -0.018 0.000 2.406 27 L HA 0.218 4.531 4.340 -0.044 0.000 0.270 27 L C -1.389 175.440 176.870 -0.069 0.000 0.982 27 L CA 0.419 55.234 54.840 -0.041 0.000 0.843 27 L CB 0.775 42.824 42.059 -0.018 0.000 1.225 27 L HN -0.542 7.678 8.230 -0.016 0.000 0.412 28 D N 3.618 123.965 120.400 -0.089 0.000 2.473 28 D HA 0.073 4.664 4.640 -0.082 0.000 0.230 28 D C -1.000 175.216 176.300 -0.140 0.000 1.097 28 D CA 0.142 54.087 54.000 -0.092 0.000 0.861 28 D CB 1.201 41.965 40.800 -0.061 0.000 1.114 28 D HN 0.353 8.671 8.370 -0.086 0.000 0.500 29 D N 0.774 121.062 120.400 -0.186 0.000 2.352 29 D HA -0.000 4.534 4.640 -0.177 0.000 0.245 29 D C -0.093 175.931 176.300 -0.460 0.000 1.224 29 D CA 0.162 54.017 54.000 -0.242 0.000 0.879 29 D CB -0.022 40.663 40.800 -0.190 0.000 1.057 29 D HN -0.270 7.999 8.370 -0.167 0.000 0.491 30 L N 4.350 125.363 121.223 -0.351 0.000 2.452 30 L HA -0.022 3.989 4.340 -0.549 0.000 0.267 30 L C 0.066 176.703 176.870 -0.388 0.000 1.188 30 L CA -0.216 54.389 54.840 -0.392 0.000 0.821 30 L CB 0.834 42.800 42.059 -0.156 0.000 1.102 30 L HN 0.051 8.149 8.230 -0.221 0.000 0.470 31 F N -0.866 119.085 119.950 0.001 0.000 2.396 31 F HA 0.118 4.646 4.527 0.001 0.000 0.343 31 F C 0.754 176.555 175.800 0.001 0.000 1.104 31 F CA -0.579 57.421 58.000 0.001 0.000 1.161 31 F CB 0.805 39.805 39.000 0.001 0.000 1.146 31 F HN 0.014 8.242 8.300 -0.120 0.000 0.522 32 E N 3.884 124.193 120.200 0.181 0.000 2.190 32 E HA -0.145 4.252 4.350 0.078 0.000 0.191 32 E C -1.176 175.482 176.600 0.097 0.000 0.978 32 E CA 0.553 57.014 56.400 0.102 0.000 0.839 32 E CB 0.432 30.173 29.700 0.069 0.000 0.787 32 E HN 0.560 9.042 8.360 0.203 0.000 0.473 33 Q N -3.014 116.856 119.800 0.118 0.000 3.236 33 Q HA -0.235 4.129 4.340 0.040 0.000 0.024 33 Q C -0.555 175.467 176.000 0.036 0.000 1.713 33 Q CA 0.342 56.179 55.803 0.057 0.000 0.236 33 Q CB -0.383 28.376 28.738 0.035 0.000 0.735 33 Q HN -0.262 8.112 8.270 0.174 0.000 0.322 34 I N -1.736 118.842 120.570 0.014 0.000 2.823 34 I HA 0.505 4.687 4.170 0.019 0.000 0.290 34 I C -0.718 175.404 176.117 0.008 0.000 1.091 34 I CA 0.298 61.605 61.300 0.011 0.000 1.365 34 I CB 1.219 39.220 38.000 0.001 0.000 1.427 34 I HN 0.373 8.581 8.210 -0.002 0.000 0.583 35 K N 2.986 123.391 120.400 0.009 0.000 2.635 35 K HA 0.117 4.440 4.320 0.005 0.000 0.266 35 K C -1.498 175.106 176.600 0.006 0.000 1.033 35 K CA -0.231 56.060 56.287 0.007 0.000 0.919 35 K CB 1.487 33.993 32.500 0.011 0.000 1.289 35 K HN 0.216 8.472 8.250 0.009 0.000 0.463 36 Q N 6.642 126.445 119.800 0.004 0.000 2.664 36 Q HA 0.071 4.414 4.340 0.005 0.000 0.223 36 Q C -0.393 175.610 176.000 0.005 0.000 1.298 36 Q CA -0.016 55.790 55.803 0.004 0.000 0.965 36 Q CB -0.457 28.282 28.738 0.003 0.000 1.510 36 Q HN 0.491 8.763 8.270 0.003 0.000 0.567 37 G N 1.024 109.827 108.800 0.006 0.000 3.839 37 G HA2 0.128 4.091 3.960 0.005 0.000 0.286 37 G HA3 0.128 4.091 3.960 0.006 0.000 0.286 37 G C -0.041 174.863 174.900 0.006 0.000 1.005 37 G CA 0.307 45.411 45.100 0.006 0.000 0.824 37 G HN -0.212 8.042 8.290 0.006 0.040 0.489 38 E N 0.925 121.129 120.200 0.006 0.000 2.008 38 E HA -0.191 4.163 4.350 0.006 0.000 0.191 38 E C 1.046 177.649 176.600 0.005 0.000 0.986 38 E CA 1.833 58.236 56.400 0.006 0.000 0.807 38 E CB -0.358 29.345 29.700 0.006 0.000 0.766 38 E HN 0.033 8.324 8.360 0.006 0.073 0.450 39 M N -1.818 117.785 119.600 0.005 0.000 2.419 39 M HA -0.116 4.367 4.480 0.005 0.000 0.264 39 M C -0.606 175.697 176.300 0.006 0.000 1.082 39 M CA 0.007 55.311 55.300 0.005 0.000 1.119 39 M CB -0.044 32.559 32.600 0.005 0.000 1.398 39 M HN -0.152 8.141 8.290 0.005 0.000 0.453 40 K N -5.061 115.342 120.400 0.006 0.000 2.217 40 K HA -0.390 3.934 4.320 0.006 0.000 0.777 40 K C -1.917 174.687 176.600 0.006 0.000 2.546 40 K CA 0.516 56.806 56.287 0.006 0.000 1.648 40 K CB -0.708 31.796 32.500 0.006 0.000 2.776 40 K HN -0.327 7.880 8.250 0.005 0.047 0.158 41 E N -1.721 118.483 120.200 0.007 0.000 2.113 41 E HA 0.366 4.882 4.350 0.008 -0.161 0.273 41 E C -0.757 175.849 176.600 0.009 0.000 0.924 41 E CA -1.082 55.323 56.400 0.008 0.000 0.764 41 E CB 0.998 30.702 29.700 0.007 0.000 1.104 41 E HN 0.036 8.400 8.360 0.007 0.000 0.406 42 L N 6.668 127.897 121.223 0.010 0.000 2.260 42 L HA 0.259 4.605 4.340 0.011 0.000 0.289 42 L C -2.121 174.758 176.870 0.015 0.000 1.057 42 L CA -0.987 53.860 54.840 0.012 0.000 0.811 42 L CB 1.505 43.572 42.059 0.012 0.000 1.184 42 L HN 0.893 9.026 8.230 0.010 0.103 0.429 43 N N 5.023 123.733 118.700 0.016 0.000 2.417 43 N HA 1.002 5.989 4.740 0.021 -0.235 0.300 43 N C -0.477 175.048 175.510 0.025 0.000 1.102 43 N CA -1.342 51.721 53.050 0.021 0.000 0.886 43 N CB 2.825 41.324 38.487 0.021 0.000 1.203 43 N HN 0.237 8.626 8.380 0.015 0.000 0.496 44 L N -4.289 116.952 121.223 0.031 0.000 2.720 44 L HA 0.542 4.958 4.340 0.035 -0.055 0.261 44 L C -2.747 174.150 176.870 0.044 0.000 1.046 44 L CA -0.645 54.216 54.840 0.035 0.000 0.886 44 L CB 4.248 46.325 42.059 0.030 0.000 1.493 44 L HN 0.433 8.682 8.230 0.032 0.000 0.407 45 I N -0.665 119.931 120.570 0.043 0.000 2.433 45 I HA 0.813 5.185 4.170 0.041 -0.177 0.292 45 I C -2.228 173.892 176.117 0.004 0.000 1.001 45 I CA -2.427 58.893 61.300 0.034 0.000 1.119 45 I CB 3.653 41.690 38.000 0.062 0.000 1.289 45 I HN 0.420 8.653 8.210 0.039 0.000 0.438 46 V N 9.384 129.283 119.914 -0.024 0.000 2.394 46 V HA 0.249 4.376 4.120 0.013 0.000 0.282 46 V C -1.409 174.656 176.094 -0.048 0.000 1.031 46 V CA -0.738 61.552 62.300 -0.017 0.000 0.881 46 V CB 1.265 33.080 31.823 -0.014 0.000 0.982 46 V HN 0.348 8.514 8.190 -0.041 0.000 0.451 47 K N 5.913 126.309 120.400 -0.007 0.000 2.501 47 K HA 1.003 5.510 4.320 -0.040 -0.210 0.252 47 K C -2.033 174.597 176.600 0.049 0.000 0.934 47 K CA -1.744 54.539 56.287 -0.007 0.000 0.797 47 K CB 4.767 37.259 32.500 -0.013 0.000 1.270 47 K HN -0.089 8.179 8.250 0.030 0.000 0.431 48 A N 1.579 124.421 122.820 0.037 0.000 2.602 48 A HA 0.488 4.890 4.320 0.137 0.000 0.290 48 A C -2.105 175.506 177.584 0.045 0.000 1.114 48 A CA -0.915 51.165 52.037 0.071 0.000 0.683 48 A CB 3.525 22.541 19.000 0.027 0.000 1.281 48 A HN -0.216 7.937 8.150 0.006 0.000 0.416 49 D N -2.277 118.160 120.400 0.062 0.000 2.289 49 D HA -0.194 4.466 4.640 0.033 0.000 0.207 49 D C 0.037 176.348 176.300 0.020 0.000 0.966 49 D CA 1.810 55.835 54.000 0.042 0.000 0.868 49 D CB 0.302 41.136 40.800 0.055 0.000 0.943 49 D HN 0.448 8.876 8.370 0.096 0.000 0.514 50 V N -0.311 119.608 119.914 0.008 0.000 2.383 50 V HA 0.052 4.169 4.120 -0.006 0.000 0.275 50 V C 0.441 176.522 176.094 -0.021 0.000 1.036 50 V CA -0.773 61.520 62.300 -0.011 0.000 0.889 50 V CB 0.256 32.062 31.823 -0.028 0.000 0.985 50 V HN -0.679 7.493 8.190 0.012 0.026 0.459 51 Q N 9.573 129.362 119.800 -0.018 0.000 2.084 51 Q HA -0.297 4.030 4.340 -0.023 0.000 0.202 51 Q C 1.355 177.337 176.000 -0.030 0.000 0.978 51 Q CA 3.561 59.351 55.803 -0.021 0.000 0.844 51 Q CB 0.031 28.760 28.738 -0.015 0.000 0.898 51 Q HN 0.699 8.961 8.270 -0.013 0.000 0.426 52 G N -4.943 103.838 108.800 -0.031 0.000 3.026 52 G HA2 -0.054 4.005 3.960 -0.032 0.000 0.208 52 G HA3 -0.054 3.886 3.960 -0.033 0.000 0.208 52 G C 0.759 175.627 174.900 -0.054 0.000 1.169 52 G CA 0.185 45.263 45.100 -0.037 0.000 0.788 52 G HN 0.281 8.555 8.290 -0.028 0.000 0.533 53 S N 0.930 116.589 115.700 -0.068 0.000 2.425 53 S HA -0.029 4.371 4.470 -0.118 0.000 0.225 53 S C 1.601 176.148 174.600 -0.090 0.000 1.024 53 S CA 2.469 60.605 58.200 -0.107 0.000 0.951 53 S CB 0.160 63.274 63.200 -0.144 0.000 0.796 53 S HN -0.281 7.788 8.310 -0.056 0.208 0.498 54 V N 0.893 120.771 119.914 -0.060 0.000 2.323 54 V HA -0.388 3.705 4.120 -0.045 0.000 0.244 54 V C 1.088 177.158 176.094 -0.040 0.000 1.041 54 V CA 3.676 65.948 62.300 -0.047 0.000 1.025 54 V CB -0.651 31.144 31.823 -0.045 0.000 0.656 54 V HN -0.503 7.539 8.190 -0.052 0.117 0.451 55 E N 0.756 120.934 120.200 -0.037 0.000 2.110 55 E HA -0.367 3.970 4.350 -0.022 0.000 0.193 55 E C 2.193 178.775 176.600 -0.029 0.000 0.988 55 E CA 3.253 59.637 56.400 -0.027 0.000 0.804 55 E CB -0.554 29.132 29.700 -0.023 0.000 0.745 55 E HN -0.171 8.166 8.360 -0.038 0.000 0.458 56 A N -0.973 121.823 122.820 -0.040 0.000 1.933 56 A HA -0.178 4.122 4.320 -0.032 0.000 0.218 56 A C 1.754 179.315 177.584 -0.038 0.000 1.175 56 A CA 2.761 54.774 52.037 -0.041 0.000 0.628 56 A CB -0.507 18.460 19.000 -0.056 0.000 0.814 56 A HN -0.405 7.606 8.150 -0.047 0.111 0.444 57 L N -2.094 119.103 121.223 -0.043 0.000 2.095 57 L HA -0.186 4.135 4.340 -0.031 0.000 0.204 57 L C 1.677 178.538 176.870 -0.016 0.000 1.080 57 L CA 2.277 57.099 54.840 -0.031 0.000 0.759 57 L CB 0.086 42.125 42.059 -0.033 0.000 0.914 57 L HN -0.751 7.342 8.230 -0.050 0.107 0.439 58 V N -0.245 119.660 119.914 -0.016 0.000 2.332 58 V HA -0.673 3.446 4.120 -0.001 0.000 0.248 58 V C 1.426 177.517 176.094 -0.005 0.000 1.055 58 V CA 4.854 67.150 62.300 -0.007 0.000 1.038 58 V CB -0.351 31.468 31.823 -0.006 0.000 0.651 58 V HN 0.519 8.587 8.190 -0.022 0.109 0.450 59 A N -2.416 120.399 122.820 -0.009 0.000 2.121 59 A HA -0.188 4.288 4.320 -0.004 -0.158 0.218 59 A C 0.299 177.879 177.584 -0.006 0.000 1.154 59 A CA 2.621 54.654 52.037 -0.008 0.000 0.679 59 A CB -0.796 18.198 19.000 -0.011 0.000 0.795 59 A HN 0.185 8.222 8.150 -0.014 0.105 0.458 60 A N -3.234 119.582 122.820 -0.007 0.000 2.063 60 A HA 0.062 4.379 4.320 -0.005 0.000 0.211 60 A C 1.021 178.604 177.584 -0.001 0.000 1.177 60 A CA 1.513 53.547 52.037 -0.005 0.000 0.759 60 A CB 0.535 19.530 19.000 -0.008 0.000 0.857 60 A HN -0.450 7.505 8.150 -0.009 0.189 0.468 61 L N -1.046 120.177 121.223 0.001 0.000 2.162 61 L HA -0.085 4.259 4.340 0.006 0.000 0.205 61 L C 2.564 179.438 176.870 0.007 0.000 1.086 61 L CA 2.326 57.169 54.840 0.005 0.000 0.778 61 L CB 0.039 42.102 42.059 0.007 0.000 0.928 61 L HN -0.300 7.774 8.230 -0.002 0.155 0.446 62 Q N -1.890 117.913 119.800 0.006 0.000 2.297 62 Q HA -0.247 4.099 4.340 0.009 0.000 0.204 62 Q C 0.370 176.373 176.000 0.005 0.000 0.962 62 Q CA 2.539 58.346 55.803 0.006 0.000 0.879 62 Q CB -0.064 28.678 28.738 0.006 0.000 0.947 62 Q HN 0.164 8.330 8.270 0.004 0.106 0.462 63 K N -4.649 115.752 120.400 0.003 0.000 2.417 63 K HA 0.028 4.349 4.320 0.002 0.000 0.196 63 K C -0.672 175.930 176.600 0.003 0.000 1.023 63 K CA -0.671 55.617 56.287 0.002 0.000 1.122 63 K CB -0.379 32.121 32.500 0.000 0.000 0.850 63 K HN -0.324 7.889 8.250 0.002 0.038 0.521 64 I N 3.037 123.609 120.570 0.004 0.000 2.389 64 I HA -0.243 3.930 4.170 0.004 0.000 0.295 64 I C -0.654 175.466 176.117 0.004 0.000 1.117 64 I CA 0.055 61.358 61.300 0.005 0.000 1.317 64 I CB -1.824 36.180 38.000 0.006 0.000 1.431 64 I HN -0.681 7.341 8.210 0.005 0.191 0.521 65 D N 4.562 124.964 120.400 0.003 0.000 2.582 65 D HA 0.056 4.698 4.640 0.004 0.000 0.246 65 D C -0.218 176.083 176.300 0.002 0.000 1.334 65 D CA -0.509 53.492 54.000 0.003 0.000 0.805 65 D CB 0.464 41.265 40.800 0.002 0.000 1.087 65 D HN -0.363 8.009 8.370 0.003 0.000 0.499 66 V N -3.551 116.365 119.914 0.003 0.000 2.673 66 V HA -0.066 4.056 4.120 0.002 0.000 0.303 66 V C -0.419 175.677 176.094 0.003 0.000 1.046 66 V CA -0.151 62.151 62.300 0.003 0.000 1.126 66 V CB 0.364 32.189 31.823 0.003 0.000 0.934 66 V HN -0.592 7.531 8.190 0.003 0.068 0.487 67 E N 6.631 126.832 120.200 0.002 0.000 2.324 67 E HA -0.115 4.236 4.350 0.001 0.000 0.271 67 E C 0.663 177.264 176.600 0.002 0.000 1.028 67 E CA 0.802 57.203 56.400 0.001 0.000 0.890 67 E CB -0.008 29.692 29.700 0.000 0.000 1.004 67 E HN 0.087 8.448 8.360 0.001 0.000 0.431 68 G N 3.511 112.313 108.800 0.003 0.000 2.261 68 G HA2 -0.277 3.685 3.960 0.003 0.000 0.228 68 G HA3 -0.277 3.685 3.960 0.003 0.000 0.228 68 G C -1.543 173.359 174.900 0.004 0.000 2.090 68 G CA -0.420 44.682 45.100 0.003 0.000 1.588 68 G HN 0.339 8.630 8.290 0.002 0.000 0.520 69 V N 5.360 125.277 119.914 0.005 0.000 2.334 69 V HA 0.003 4.127 4.120 0.006 0.000 0.267 69 V C -0.943 175.155 176.094 0.006 0.000 1.040 69 V CA -0.465 61.839 62.300 0.006 0.000 0.866 69 V CB 0.127 31.954 31.823 0.006 0.000 1.019 69 V HN 0.069 8.261 8.190 0.005 0.000 0.468 70 R N 8.515 129.019 120.500 0.006 0.000 2.265 70 R HA 0.224 4.568 4.340 0.007 0.000 0.319 70 R C -1.540 174.766 176.300 0.009 0.000 1.006 70 R CA -1.197 54.907 56.100 0.007 0.000 0.880 70 R CB 1.056 31.360 30.300 0.006 0.000 1.077 70 R HN -0.112 8.162 8.270 0.006 0.000 0.454 71 V N 3.870 123.790 119.914 0.009 0.000 2.531 71 V HA 0.843 5.203 4.120 0.012 -0.232 0.301 71 V C -1.244 174.857 176.094 0.012 0.000 1.034 71 V CA -1.864 60.443 62.300 0.012 0.000 0.865 71 V CB 1.782 33.612 31.823 0.012 0.000 0.995 71 V HN 0.423 8.618 8.190 0.009 0.000 0.424 72 K N 5.151 125.560 120.400 0.015 0.000 2.532 72 K HA 0.397 4.725 4.320 0.015 0.000 0.265 72 K C -2.046 174.567 176.600 0.021 0.000 0.948 72 K CA -2.612 53.684 56.287 0.016 0.000 0.842 72 K CB 4.153 36.662 32.500 0.014 0.000 1.392 72 K HN 0.680 8.939 8.250 0.016 0.000 0.436 73 I N -1.392 119.193 120.570 0.024 0.000 2.499 73 I HA 0.529 4.913 4.170 0.034 -0.193 0.296 73 I C -0.356 175.788 176.117 0.044 0.000 0.992 73 I CA -1.426 59.894 61.300 0.033 0.000 1.297 73 I CB 0.936 38.953 38.000 0.028 0.000 1.410 73 I HN 0.317 8.539 8.210 0.020 0.000 0.507 74 I N 2.829 123.438 120.570 0.065 0.000 4.139 74 I HA 0.164 4.366 4.170 0.053 0.000 0.320 74 I C 0.153 176.357 176.117 0.145 0.000 1.290 74 I CA 0.136 61.482 61.300 0.077 0.000 1.253 74 I CB 0.880 38.917 38.000 0.063 0.000 1.122 74 I HN 0.613 8.864 8.210 0.069 0.000 0.421 75 H N -0.348 118.727 119.070 0.009 0.000 3.094 75 H HA 0.101 4.661 4.556 0.007 0.000 0.346 75 H C -2.632 172.703 175.328 0.011 0.000 1.238 75 H CA -0.080 55.974 56.048 0.009 0.000 1.209 75 H CB 3.513 33.281 29.762 0.009 0.000 1.911 75 H HN -0.756 7.604 8.280 0.134 0.000 0.540 76 A N 3.579 126.292 122.820 -0.179 0.000 2.486 76 A HA 1.141 5.570 4.320 -0.201 -0.229 0.300 76 A C -2.396 174.998 177.584 -0.316 0.000 1.048 76 A CA -1.035 50.875 52.037 -0.212 0.000 0.696 76 A CB 3.390 22.352 19.000 -0.065 0.000 1.278 76 A HN 0.315 8.461 8.150 -0.006 0.000 0.405 77 A N 1.683 124.356 122.820 -0.246 0.000 2.594 77 A HA 0.233 4.492 4.320 -0.102 0.000 0.296 77 A C -2.643 174.889 177.584 -0.086 0.000 1.056 77 A CA 0.285 52.224 52.037 -0.164 0.000 0.693 77 A CB 3.162 22.032 19.000 -0.217 0.000 1.278 77 A HN 0.299 8.333 8.150 -0.193 0.000 0.408 78 V N 2.704 122.592 119.914 -0.044 0.000 2.299 78 V HA 0.489 4.756 4.120 -0.021 -0.159 0.255 78 V C -0.425 175.664 176.094 -0.009 0.000 1.100 78 V CA -1.041 61.246 62.300 -0.021 0.000 0.938 78 V CB -0.356 31.460 31.823 -0.012 0.000 1.139 78 V HN 0.285 8.454 8.190 -0.035 0.000 0.490 79 G N 6.255 115.051 108.800 -0.006 0.000 2.441 79 G HA2 0.066 4.033 3.960 0.010 0.000 0.294 79 G HA3 0.066 4.028 3.960 0.002 0.000 0.294 79 G C -3.010 171.897 174.900 0.012 0.000 1.393 79 G CA -0.052 45.051 45.100 0.005 0.000 0.796 79 G HN -0.714 7.571 8.290 -0.008 0.000 0.494 80 A N -1.935 120.895 122.820 0.017 0.000 2.274 80 A HA 0.120 4.457 4.320 0.030 0.000 0.297 80 A C -0.878 176.717 177.584 0.018 0.000 1.191 80 A CA -0.926 51.124 52.037 0.022 0.000 0.889 80 A CB 2.021 21.033 19.000 0.020 0.000 1.294 80 A HN -0.019 8.140 8.150 0.015 0.000 0.506 81 I N 0.015 120.597 120.570 0.019 0.000 2.421 81 I HA -0.062 4.120 4.170 0.021 0.000 0.291 81 I C -0.755 175.373 176.117 0.019 0.000 1.089 81 I CA 0.062 61.374 61.300 0.020 0.000 1.354 81 I CB -0.873 37.138 38.000 0.018 0.000 1.413 81 I HN 0.007 8.123 8.210 0.020 0.105 0.513 82 T N 4.916 119.484 114.554 0.024 0.000 2.888 82 T HA 0.633 5.261 4.350 0.018 -0.267 0.284 82 T C 0.755 175.471 174.700 0.027 0.000 1.017 82 T CA -2.964 59.151 62.100 0.024 0.000 1.022 82 T CB 2.797 71.681 68.868 0.028 0.000 1.013 82 T HN -0.274 7.984 8.240 0.029 0.000 0.465 83 E N 4.491 124.703 120.200 0.020 0.000 2.114 83 E HA -0.536 3.823 4.350 0.015 0.000 0.199 83 E C 1.260 177.874 176.600 0.022 0.000 1.008 83 E CA 4.420 60.830 56.400 0.018 0.000 0.810 83 E CB -0.081 29.626 29.700 0.013 0.000 0.739 83 E HN -0.024 8.504 8.360 0.017 -0.158 0.456 84 S N -3.914 111.802 115.700 0.026 0.000 2.399 84 S HA -0.232 4.250 4.470 0.019 0.000 0.231 84 S C 1.252 175.877 174.600 0.042 0.000 1.022 84 S CA 2.792 61.009 58.200 0.028 0.000 0.983 84 S CB -0.517 62.700 63.200 0.029 0.000 0.803 84 S HN 0.169 8.484 8.310 0.026 0.011 0.480 85 D N 1.182 121.620 120.400 0.064 0.000 2.234 85 D HA -0.112 4.603 4.640 0.125 0.000 0.205 85 D C 2.155 178.501 176.300 0.076 0.000 0.962 85 D CA 2.948 57.010 54.000 0.103 0.000 0.855 85 D CB 0.319 41.193 40.800 0.123 0.000 0.951 85 D HN -0.511 7.759 8.370 0.056 0.133 0.500 86 I N 0.380 120.979 120.570 0.047 0.000 2.286 86 I HA -0.541 3.651 4.170 0.038 0.000 0.248 86 I C 1.284 177.417 176.117 0.026 0.000 1.115 86 I CA 4.089 65.409 61.300 0.034 0.000 1.392 86 I CB -0.237 37.776 38.000 0.022 0.000 1.065 86 I HN -0.475 7.648 8.210 0.041 0.112 0.418 87 S N -1.203 114.509 115.700 0.021 0.000 2.442 87 S HA -0.214 4.464 4.470 0.009 -0.203 0.236 87 S C 1.947 176.552 174.600 0.008 0.000 1.007 87 S CA 3.073 61.279 58.200 0.011 0.000 0.965 87 S CB -0.382 62.821 63.200 0.005 0.000 0.773 87 S HN -0.523 7.801 8.310 0.023 0.000 0.504 88 L N 1.560 122.792 121.223 0.016 0.000 2.109 88 L HA -0.116 4.217 4.340 -0.012 0.000 0.207 88 L C 0.735 177.620 176.870 0.026 0.000 1.086 88 L CA 1.942 56.787 54.840 0.010 0.000 0.760 88 L CB -1.206 40.860 42.059 0.013 0.000 0.910 88 L HN -0.541 7.565 8.230 0.030 0.142 0.437 89 A N -0.046 122.797 122.820 0.038 0.000 1.865 89 A HA -0.227 4.374 4.320 0.041 -0.256 0.217 89 A C 2.301 179.897 177.584 0.020 0.000 1.191 89 A CA 3.005 55.062 52.037 0.034 0.000 0.623 89 A CB -0.814 18.205 19.000 0.033 0.000 0.826 89 A HN -0.477 7.600 8.150 0.044 0.099 0.444 90 T N -3.253 111.309 114.554 0.014 0.000 3.055 90 T HA -0.204 4.151 4.350 0.008 0.000 0.265 90 T C 1.246 175.950 174.700 0.006 0.000 1.111 90 T CA 1.979 64.085 62.100 0.008 0.000 1.118 90 T CB -0.383 68.488 68.868 0.006 0.000 0.909 90 T HN -0.582 7.667 8.240 0.015 0.000 0.501 91 A N 1.563 124.386 122.820 0.005 0.000 1.832 91 A HA -0.041 4.278 4.320 -0.001 0.000 0.214 91 A C 1.140 178.725 177.584 0.002 0.000 1.204 91 A CA 1.973 54.010 52.037 0.000 0.000 0.606 91 A CB 0.306 19.302 19.000 -0.007 0.000 0.849 91 A HN -0.750 7.229 8.150 0.008 0.175 0.445 92 S N -2.655 113.048 115.700 0.006 0.000 2.575 92 S HA 0.045 4.518 4.470 0.005 0.000 0.215 92 S C -0.037 174.570 174.600 0.012 0.000 0.966 92 S CA 0.561 58.766 58.200 0.008 0.000 0.911 92 S CB 0.810 64.017 63.200 0.012 0.000 0.780 92 S HN -0.191 8.124 8.310 0.008 0.000 0.514 93 N N -3.663 115.045 118.700 0.013 0.000 2.782 93 N HA -0.459 4.351 4.740 0.011 -0.063 0.251 93 N C -2.111 173.410 175.510 0.017 0.000 1.101 93 N CA 1.182 54.240 53.050 0.013 0.000 0.764 93 N CB -1.584 36.909 38.487 0.009 0.000 1.122 93 N HN -0.356 7.956 8.380 0.012 0.075 0.561 94 A N -2.915 119.919 122.820 0.024 0.000 2.269 94 A HA 0.349 4.858 4.320 0.028 -0.172 0.302 94 A C -0.740 176.864 177.584 0.033 0.000 1.266 94 A CA -1.409 50.647 52.037 0.032 0.000 0.894 94 A CB 1.152 20.179 19.000 0.045 0.000 1.147 94 A HN -0.600 7.531 8.150 0.025 0.034 0.537 95 I N -0.515 120.071 120.570 0.027 0.000 2.677 95 I HA 0.317 4.502 4.170 0.025 0.000 0.305 95 I C -1.678 174.456 176.117 0.029 0.000 0.988 95 I CA -1.506 59.809 61.300 0.024 0.000 1.260 95 I CB 1.921 39.930 38.000 0.015 0.000 1.410 95 I HN -0.567 7.658 8.210 0.025 0.000 0.523 96 V N 2.121 122.051 119.914 0.028 0.000 2.385 96 V HA 0.241 4.570 4.120 0.031 -0.190 0.269 96 V C -0.974 175.139 176.094 0.031 0.000 1.043 96 V CA 0.090 62.408 62.300 0.030 0.000 0.906 96 V CB -0.024 31.817 31.823 0.029 0.000 0.995 96 V HN 0.370 8.574 8.190 0.023 0.000 0.467 97 I N 8.979 129.574 120.570 0.041 0.000 2.306 97 I HA 0.662 5.052 4.170 0.048 -0.191 0.288 97 I C -1.739 174.426 176.117 0.081 0.000 1.036 97 I CA -2.647 58.688 61.300 0.058 0.000 1.221 97 I CB 2.214 40.255 38.000 0.070 0.000 1.385 97 I HN 0.053 8.286 8.210 0.038 0.000 0.472 98 G N 7.949 116.796 108.800 0.078 0.000 2.388 98 G HA2 0.489 4.754 3.960 0.110 0.000 0.330 98 G HA3 0.489 4.493 3.960 0.073 0.000 0.330 98 G C -2.748 172.232 174.900 0.135 0.000 1.142 98 G CA -1.914 43.246 45.100 0.100 0.000 0.908 98 G HN 0.349 8.674 8.290 0.058 0.000 0.473 99 F N 4.721 124.690 119.950 0.032 0.000 2.351 99 F HA 0.068 4.623 4.527 0.046 0.000 0.362 99 F C -1.098 174.734 175.800 0.053 0.000 1.131 99 F CA -1.322 56.700 58.000 0.038 0.000 1.187 99 F CB 0.733 39.745 39.000 0.020 0.000 1.434 99 F HN -0.377 8.078 8.300 0.259 0.000 0.553 100 N N 2.847 121.508 118.700 -0.065 0.000 2.732 100 N HA -0.459 4.347 4.740 0.109 0.000 0.250 100 N C -0.393 175.173 175.510 0.093 0.000 1.097 100 N CA 1.501 54.582 53.050 0.051 0.000 0.812 100 N CB -0.549 37.965 38.487 0.046 0.000 1.148 100 N HN -0.213 8.108 8.380 -0.195 -0.059 0.572 101 V N -5.421 114.542 119.914 0.083 0.000 2.346 101 V HA -0.169 3.989 4.120 0.064 0.000 0.244 101 V C 0.067 176.179 176.094 0.030 0.000 1.037 101 V CA 1.923 64.261 62.300 0.063 0.000 1.029 101 V CB 0.142 32.005 31.823 0.067 0.000 0.663 101 V HN 0.050 8.227 8.190 0.085 0.064 0.454 102 R N -5.176 115.340 120.500 0.026 0.000 3.379 102 R HA -0.228 4.118 4.340 0.009 0.000 0.456 102 R C -2.537 173.764 176.300 0.003 0.000 0.806 102 R CA -0.326 55.774 56.100 0.000 0.000 1.389 102 R CB -1.881 28.391 30.300 -0.046 0.000 2.121 102 R HN -0.307 7.988 8.270 0.042 0.000 0.499 103 P HA 0.786 5.378 4.420 0.007 -0.168 0.292 103 P C -0.844 176.454 177.300 -0.002 0.000 1.304 103 P CA -1.479 61.622 63.100 0.002 0.000 0.848 103 P CB 1.533 33.234 31.700 0.001 0.000 1.260 104 D N -0.518 119.883 120.400 0.001 0.000 2.357 104 D HA 0.004 4.643 4.640 -0.002 0.000 0.242 104 D C 1.413 177.711 176.300 -0.003 0.000 1.153 104 D CA 0.503 54.502 54.000 -0.000 0.000 0.918 104 D CB 1.319 42.121 40.800 0.003 0.000 1.181 104 D HN -0.359 8.014 8.370 0.005 0.000 0.435 105 A N 0.626 123.444 122.820 -0.004 0.000 2.015 105 A HA -0.240 4.076 4.320 -0.006 0.000 0.219 105 A C 1.062 178.645 177.584 -0.003 0.000 1.163 105 A CA 3.292 55.327 52.037 -0.004 0.000 0.646 105 A CB -0.118 18.880 19.000 -0.005 0.000 0.806 105 A HN 0.451 8.599 8.150 -0.003 0.000 0.448 106 N N -1.638 117.061 118.700 -0.001 0.000 2.336 106 N HA -0.180 4.560 4.740 -0.001 0.000 0.177 106 N C 1.547 177.058 175.510 0.001 0.000 1.018 106 N CA 2.728 55.778 53.050 0.000 0.000 0.878 106 N CB -0.568 37.920 38.487 0.002 0.000 0.997 106 N HN 0.093 8.454 8.380 -0.000 0.019 0.433 107 A N 1.515 124.336 122.820 0.003 0.000 1.908 107 A HA -0.352 3.972 4.320 0.006 0.000 0.218 107 A C 1.542 179.127 177.584 0.002 0.000 1.181 107 A CA 3.307 55.347 52.037 0.005 0.000 0.627 107 A CB -0.691 18.314 19.000 0.008 0.000 0.818 107 A HN 0.283 8.366 8.150 0.003 0.069 0.445 108 K N -3.061 117.339 120.400 -0.001 0.000 2.152 108 K HA -0.307 4.010 4.320 -0.005 0.000 0.206 108 K C 2.195 178.791 176.600 -0.006 0.000 1.048 108 K CA 2.770 59.054 56.287 -0.005 0.000 0.933 108 K CB -0.856 31.639 32.500 -0.008 0.000 0.721 108 K HN 0.229 8.478 8.250 -0.001 0.000 0.447 109 R N -0.615 119.883 120.500 -0.004 0.000 2.055 109 R HA -0.221 4.116 4.340 -0.006 0.000 0.226 109 R C 2.175 178.474 176.300 -0.003 0.000 1.135 109 R CA 2.670 58.767 56.100 -0.004 0.000 0.959 109 R CB 0.004 30.303 30.300 -0.003 0.000 0.854 109 R HN -0.579 7.560 8.270 -0.003 0.130 0.431 110 A N -0.480 122.340 122.820 -0.000 0.000 1.892 110 A HA -0.283 4.037 4.320 0.001 0.000 0.218 110 A C 1.490 179.075 177.584 0.001 0.000 1.188 110 A CA 2.771 54.809 52.037 0.001 0.000 0.631 110 A CB -0.815 18.188 19.000 0.004 0.000 0.822 110 A HN 0.222 8.203 8.150 0.000 0.169 0.447 111 A N -3.025 119.796 122.820 0.001 0.000 1.884 111 A HA -0.467 3.856 4.320 0.004 0.000 0.219 111 A C 1.859 179.441 177.584 -0.003 0.000 1.197 111 A CA 3.289 55.327 52.037 0.001 0.000 0.637 111 A CB -0.537 18.461 19.000 -0.002 0.000 0.827 111 A HN 0.351 8.387 8.150 0.001 0.115 0.450 112 E N -2.994 117.202 120.200 -0.006 0.000 2.216 112 E HA -0.141 4.204 4.350 -0.009 0.000 0.192 112 E C 2.824 179.421 176.600 -0.005 0.000 0.988 112 E CA 2.385 58.780 56.400 -0.008 0.000 0.834 112 E CB -0.075 29.619 29.700 -0.011 0.000 0.772 112 E HN -0.415 7.934 8.360 -0.006 0.008 0.479 113 S N -1.546 114.152 115.700 -0.004 0.000 2.631 113 S HA -0.018 4.450 4.470 -0.003 0.000 0.217 113 S C -0.166 174.433 174.600 -0.001 0.000 0.958 113 S CA 1.811 60.009 58.200 -0.003 0.000 0.920 113 S CB -0.339 62.860 63.200 -0.002 0.000 0.776 113 S HN -0.317 7.863 8.310 -0.003 0.128 0.517 114 E N -0.311 119.888 120.200 -0.001 0.000 2.660 114 E HA 0.235 4.585 4.350 0.001 0.000 0.216 114 E C -1.834 174.766 176.600 0.001 0.000 0.986 114 E CA -0.513 55.887 56.400 0.001 0.000 1.037 114 E CB 0.954 30.655 29.700 0.003 0.000 1.041 114 E HN -0.549 7.661 8.360 -0.001 0.150 0.480 115 K N -4.417 115.982 120.400 -0.001 0.000 3.407 115 K HA -0.404 3.914 4.320 -0.004 0.000 0.312 115 K C -1.840 174.759 176.600 -0.002 0.000 1.302 115 K CA 1.616 57.902 56.287 -0.002 0.000 0.931 115 K CB -1.585 30.915 32.500 -0.001 0.000 1.257 115 K HN -0.456 7.637 8.250 -0.003 0.156 0.454 116 V N -4.830 115.083 119.914 -0.001 0.000 2.409 116 V HA 0.277 4.396 4.120 -0.001 0.000 0.290 116 V C -1.768 174.323 176.094 -0.005 0.000 1.017 116 V CA -2.163 60.136 62.300 -0.000 0.000 0.841 116 V CB 1.152 32.979 31.823 0.006 0.000 1.003 116 V HN -0.110 8.023 8.190 -0.001 0.056 0.426 117 D N 4.816 125.209 120.400 -0.010 0.000 2.210 117 D HA 0.074 4.704 4.640 -0.018 0.000 0.249 117 D C -0.802 175.488 176.300 -0.017 0.000 1.062 117 D CA -0.785 53.204 54.000 -0.019 0.000 0.891 117 D CB 1.387 42.168 40.800 -0.032 0.000 1.186 117 D HN -0.049 8.315 8.370 -0.010 0.000 0.432 118 I N -5.122 115.436 120.570 -0.019 0.000 2.498 118 I HA 0.151 4.320 4.170 -0.002 0.000 0.301 118 I C -1.095 175.008 176.117 -0.023 0.000 0.984 118 I CA -1.729 59.565 61.300 -0.010 0.000 1.204 118 I CB 1.842 39.842 38.000 -0.000 0.000 1.362 118 I HN -0.032 8.164 8.210 -0.024 0.000 0.471 119 R N 4.415 124.910 120.500 -0.009 0.000 2.480 119 R HA 0.385 4.698 4.340 -0.045 0.000 0.306 119 R C -1.839 174.472 176.300 0.020 0.000 0.958 119 R CA -1.057 55.034 56.100 -0.015 0.000 0.861 119 R CB 1.930 32.220 30.300 -0.017 0.000 1.171 119 R HN -0.059 8.213 8.270 0.005 0.000 0.445 120 L N -0.959 120.295 121.223 0.050 0.000 2.710 120 L HA 0.810 5.314 4.340 0.021 -0.152 0.260 120 L C -0.470 176.522 176.870 0.202 0.000 0.993 120 L CA -1.042 53.844 54.840 0.077 0.000 0.877 120 L CB 2.549 44.651 42.059 0.070 0.000 1.461 120 L HN 0.205 8.466 8.230 0.051 0.000 0.413 121 H N -0.713 118.324 119.070 -0.054 0.000 2.862 121 H HA -0.421 4.028 4.556 -0.179 0.000 0.290 121 H C -0.614 174.703 175.328 -0.018 0.000 1.211 121 H CA 1.292 57.298 56.048 -0.069 0.000 1.140 121 H CB -0.745 29.017 29.762 0.001 0.000 1.341 121 H HN 0.749 9.068 8.280 -0.045 -0.066 0.392 122 R N -2.735 117.767 120.500 0.004 0.000 4.054 122 R HA -0.109 4.452 4.340 0.369 0.000 0.227 122 R C -0.935 175.301 176.300 -0.107 0.000 1.902 122 R CA 0.413 56.560 56.100 0.080 0.000 1.590 122 R CB -2.248 28.088 30.300 0.061 0.000 1.245 122 R HN 0.288 8.490 8.270 -0.080 0.020 0.647 123 I N -0.288 120.108 120.570 -0.290 0.000 2.113 123 I HA -0.320 3.721 4.170 -0.214 0.000 0.238 123 I C 0.672 176.672 176.117 -0.195 0.000 1.070 123 I CA 2.802 63.932 61.300 -0.283 0.000 1.332 123 I CB 0.610 38.357 38.000 -0.422 0.000 1.044 123 I HN 0.304 8.110 8.210 -0.436 0.143 0.402 124 I N -3.485 116.929 120.570 -0.260 0.000 2.767 124 I HA 0.110 4.265 4.170 -0.026 0.000 0.281 124 I C -1.896 174.081 176.117 -0.233 0.000 1.532 124 I CA 0.029 61.243 61.300 -0.143 0.000 1.103 124 I CB 1.645 39.586 38.000 -0.099 0.000 1.466 124 I HN -0.552 7.387 8.210 -0.451 0.000 0.421 125 Y N 7.590 127.875 120.300 -0.025 0.000 2.434 125 Y HA 0.161 4.717 4.550 0.010 0.000 0.341 125 Y C -0.233 175.664 175.900 -0.005 0.000 0.965 125 Y CA -0.653 57.447 58.100 -0.001 0.000 1.205 125 Y CB 0.689 39.154 38.460 0.009 0.000 1.121 125 Y HN -0.125 8.303 8.280 0.247 0.000 0.507 126 N N 6.319 125.071 118.700 0.087 0.000 2.819 126 N HA -0.052 4.715 4.740 0.046 0.000 0.284 126 N C 0.020 175.566 175.510 0.061 0.000 1.196 126 N CA -0.069 53.012 53.050 0.052 0.000 1.114 126 N CB -1.007 37.491 38.487 0.017 0.000 1.437 126 N HN 0.498 8.910 8.380 0.054 0.000 0.518 127 V N 1.437 121.391 119.914 0.067 0.000 3.306 127 V HA -0.030 4.119 4.120 0.049 0.000 0.264 127 V C -0.339 175.773 176.094 0.030 0.000 1.149 127 V CA -0.641 61.688 62.300 0.049 0.000 1.143 127 V CB 0.624 32.474 31.823 0.044 0.000 0.767 127 V HN -0.251 7.941 8.190 0.079 0.046 0.476 128 I N 1.373 121.959 120.570 0.027 0.000 2.278 128 I HA -0.132 4.047 4.170 0.015 0.000 0.296 128 I C -1.305 174.821 176.117 0.014 0.000 1.121 128 I CA 0.121 61.432 61.300 0.017 0.000 1.267 128 I CB -1.591 36.418 38.000 0.014 0.000 1.447 128 I HN -0.681 7.589 8.210 0.031 -0.041 0.509 129 E N 3.594 123.801 120.200 0.012 0.000 7.516 129 E HA -0.300 4.055 4.350 0.009 0.000 0.417 129 E C -1.102 175.504 176.600 0.011 0.000 0.487 129 E CA 0.432 56.838 56.400 0.010 0.000 0.890 129 E CB -0.019 29.685 29.700 0.007 0.000 0.951 129 E HN -0.163 8.205 8.360 0.013 0.000 0.265 130 E N 3.069 123.275 120.200 0.011 0.000 1.941 130 E HA 0.089 4.446 4.350 0.012 0.000 0.275 130 E C -0.478 176.126 176.600 0.007 0.000 1.113 130 E CA -0.358 56.048 56.400 0.010 0.000 0.878 130 E CB -0.177 29.529 29.700 0.011 0.000 1.070 130 E HN 0.233 8.599 8.360 0.010 0.000 0.399 131 I N 5.729 126.302 120.570 0.006 0.000 2.270 131 I HA -0.060 4.112 4.170 0.004 0.000 0.300 131 I C -0.825 175.294 176.117 0.004 0.000 1.186 131 I CA -0.467 60.835 61.300 0.004 0.000 1.431 131 I CB -2.584 35.418 38.000 0.003 0.000 1.485 131 I HN 0.272 8.487 8.210 0.007 0.000 0.650 132 E N 5.715 125.918 120.200 0.004 0.000 2.972 132 E HA 0.013 4.364 4.350 0.003 0.000 0.311 132 E C -0.898 175.704 176.600 0.004 0.000 1.132 132 E CA 0.568 56.970 56.400 0.003 0.000 0.912 132 E CB 1.863 31.565 29.700 0.004 0.000 1.174 132 E HN -0.220 8.091 8.360 0.004 0.051 0.462 133 A N 0.963 123.785 122.820 0.003 0.000 2.861 133 A HA -0.306 4.016 4.320 0.002 0.000 0.261 133 A C -1.669 175.917 177.584 0.003 0.000 1.351 133 A CA 1.173 53.212 52.037 0.003 0.000 0.904 133 A CB -1.047 17.955 19.000 0.003 0.000 1.076 133 A HN 0.430 8.582 8.150 0.003 0.000 0.729 134 A N -2.065 120.757 122.820 0.003 0.000 2.355 134 A HA 0.381 4.703 4.320 0.003 0.000 0.324 134 A C -1.852 175.734 177.584 0.002 0.000 1.117 134 A CA -0.458 51.581 52.037 0.003 0.000 0.785 134 A CB 2.211 21.213 19.000 0.003 0.000 1.254 134 A HN -0.179 7.924 8.150 0.003 0.049 0.453 135 M N 0.000 119.601 119.600 0.002 0.000 2.572 135 M HA 0.000 4.481 4.480 0.002 0.000 0.227 135 M CA 0.000 55.301 55.300 0.002 0.000 0.988 135 M CB 0.000 32.601 32.600 0.002 0.000 1.302 135 M HN 0.000 8.291 8.290 0.002 0.000 0.411