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 2ju5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARRRASGENL QQTRPIAAAN LQWESYAEAL EHSKQDHKPI GLFFTGSDWC DATA SEQUENCE MWCIKMQDQI LQSSEFKHFA GVHLHMVEVD FPQKNHQPEE QRQKNQELKA DATA SEQUENCE QYKVTGFPEL VFIDAEGKQL ARMGFEPGGG AAYVSKVKSA LKLR 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 A HA 0.000 4.322 4.320 0.003 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 R N 2.774 123.275 120.500 0.003 0.000 2.096 2 R HA -0.256 4.085 4.340 0.003 0.000 0.235 2 R C 1.809 178.110 176.300 0.003 0.000 1.127 2 R CA 2.466 58.567 56.100 0.003 0.000 0.968 2 R CB 0.158 30.459 30.300 0.002 0.000 0.861 2 R HN 0.515 8.786 8.270 0.003 0.000 0.440 3 R N -0.295 120.207 120.500 0.003 0.000 2.081 3 R HA -0.288 4.054 4.340 0.002 0.000 0.235 3 R C 0.802 177.104 176.300 0.003 0.000 1.131 3 R CA 2.552 58.654 56.100 0.002 0.000 0.960 3 R CB -0.368 29.934 30.300 0.002 0.000 0.856 3 R HN 0.185 8.445 8.270 0.002 0.011 0.436 4 R N -3.887 116.615 120.500 0.003 0.000 2.081 4 R HA -0.232 4.111 4.340 0.004 0.000 0.235 4 R C 1.234 177.536 176.300 0.004 0.000 1.131 4 R CA 2.001 58.103 56.100 0.004 0.000 0.960 4 R CB -0.178 30.125 30.300 0.004 0.000 0.856 4 R HN -0.331 7.941 8.270 0.003 0.000 0.436 5 A N -2.383 120.439 122.820 0.004 0.000 1.930 5 A HA -0.075 4.247 4.320 0.005 0.000 0.217 5 A C 0.758 178.344 177.584 0.004 0.000 1.175 5 A CA 1.255 53.295 52.037 0.004 0.000 0.627 5 A CB 0.080 19.082 19.000 0.004 0.000 0.815 5 A HN -0.625 7.527 8.150 0.004 0.000 0.443 6 S N -0.501 115.201 115.700 0.003 0.000 2.584 6 S HA -0.082 4.390 4.470 0.003 0.000 0.270 6 S C -0.610 173.992 174.600 0.003 0.000 1.346 6 S CA 1.754 59.956 58.200 0.003 0.000 1.018 6 S CB 0.744 63.946 63.200 0.003 0.000 0.899 6 S HN -0.234 7.981 8.310 0.003 0.097 0.542 7 G N -0.548 108.254 108.800 0.003 0.000 2.428 7 G HA2 0.068 4.030 3.960 0.003 0.000 0.305 7 G HA3 0.068 4.030 3.960 0.004 0.000 0.305 7 G C -2.016 172.886 174.900 0.003 0.000 1.260 7 G CA -0.030 45.072 45.100 0.003 0.000 0.853 7 G HN -0.425 7.867 8.290 0.003 0.000 0.480 8 E N -1.662 118.540 120.200 0.003 0.000 2.246 8 E HA -0.383 3.969 4.350 0.003 0.000 0.211 8 E C -1.581 175.021 176.600 0.002 0.000 1.278 8 E CA -0.106 56.295 56.400 0.003 0.000 0.694 8 E CB -0.767 28.935 29.700 0.003 0.000 1.166 8 E HN -0.018 8.345 8.360 0.004 0.000 0.370 9 N N -0.254 118.448 118.700 0.002 0.000 2.458 9 N HA -0.156 4.585 4.740 0.002 0.000 0.258 9 N C 0.667 176.178 175.510 0.001 0.000 1.219 9 N CA 0.307 53.358 53.050 0.002 0.000 0.902 9 N CB 0.547 39.035 38.487 0.001 0.000 1.076 9 N HN -0.137 8.245 8.380 0.002 0.000 0.455 10 L N 2.750 123.973 121.223 0.001 0.000 2.046 10 L HA -0.250 4.091 4.340 0.001 0.000 0.208 10 L C 0.758 177.629 176.870 0.001 0.000 1.077 10 L CA 1.045 55.886 54.840 0.001 0.000 0.747 10 L CB -0.009 42.050 42.059 0.001 0.000 0.896 10 L HN 0.159 8.390 8.230 0.001 0.000 0.432 11 Q N -1.771 118.030 119.800 0.001 0.000 2.286 11 Q HA -0.163 4.178 4.340 0.001 0.000 0.267 11 Q C -0.664 175.337 176.000 0.001 0.000 1.028 11 Q CA 0.063 55.866 55.803 0.001 0.000 0.901 11 Q CB 0.117 28.855 28.738 0.001 0.000 1.183 11 Q HN -0.412 8.187 8.270 0.001 -0.328 0.392 12 Q N 4.202 124.003 119.800 0.001 0.000 2.293 12 Q HA 0.014 4.355 4.340 0.002 0.000 0.251 12 Q C -0.068 175.932 176.000 0.001 0.000 0.930 12 Q CA 0.223 56.026 55.803 0.001 0.000 0.893 12 Q CB 0.829 29.568 28.738 0.002 0.000 1.215 12 Q HN 0.248 8.518 8.270 0.001 0.000 0.425 13 T N -1.751 112.804 114.554 0.001 0.000 2.916 13 T HA 0.110 4.461 4.350 0.000 0.000 0.292 13 T C -0.363 174.337 174.700 0.000 0.000 1.055 13 T CA -0.838 61.262 62.100 0.000 0.000 1.009 13 T CB 2.034 70.901 68.868 -0.001 0.000 1.118 13 T HN 0.086 8.327 8.240 0.001 0.000 0.497 14 R N 1.753 122.253 120.500 -0.000 0.000 2.994 14 R HA -0.164 4.176 4.340 -0.000 0.000 0.267 14 R C -1.227 175.077 176.300 0.006 0.000 0.914 14 R CA -0.121 55.979 56.100 -0.000 0.000 0.668 14 R CB -0.227 30.069 30.300 -0.007 0.000 1.524 14 R HN 0.391 8.661 8.270 -0.001 0.000 0.478 15 P HA -0.133 4.292 4.420 0.008 0.000 0.216 15 P C -0.067 177.243 177.300 0.015 0.000 1.150 15 P CA 1.354 64.460 63.100 0.010 0.000 0.843 15 P CB 0.126 31.831 31.700 0.008 0.000 0.787 16 I N -4.128 116.456 120.570 0.023 0.000 2.226 16 I HA -0.358 3.831 4.170 0.032 0.000 0.245 16 I C 0.271 176.415 176.117 0.045 0.000 1.100 16 I CA 0.847 62.170 61.300 0.039 0.000 1.374 16 I CB -0.311 37.727 38.000 0.063 0.000 1.057 16 I HN -0.488 7.715 8.210 0.021 0.019 0.413 17 A N -1.297 121.544 122.820 0.034 0.000 5.295 17 A HA -0.336 3.995 4.320 0.018 0.000 0.313 17 A C -1.396 176.225 177.584 0.061 0.000 1.912 17 A CA 1.482 53.538 52.037 0.032 0.000 0.714 17 A CB -1.263 17.752 19.000 0.026 0.000 1.319 17 A HN -0.754 7.320 8.150 0.023 0.090 0.375 18 A N -1.237 121.622 122.820 0.064 0.000 2.594 18 A HA 0.198 4.603 4.320 0.142 0.000 0.295 18 A C -1.816 175.806 177.584 0.064 0.000 1.071 18 A CA -0.398 51.695 52.037 0.092 0.000 0.685 18 A CB 1.704 20.757 19.000 0.088 0.000 1.285 18 A HN -0.003 8.174 8.150 0.045 0.000 0.405 19 A N 1.041 123.901 122.820 0.067 0.000 2.454 19 A HA 0.339 4.671 4.320 0.021 0.000 0.302 19 A C -0.879 176.728 177.584 0.039 0.000 1.079 19 A CA -0.767 51.290 52.037 0.033 0.000 0.731 19 A CB 1.813 20.819 19.000 0.011 0.000 1.299 19 A HN 0.141 8.347 8.150 0.094 0.000 0.413 20 N N -0.544 118.163 118.700 0.011 0.000 2.371 20 N HA -0.113 4.652 4.740 0.042 0.000 0.243 20 N C -0.785 174.737 175.510 0.021 0.000 1.287 20 N CA 0.343 53.399 53.050 0.009 0.000 0.911 20 N CB 0.652 39.110 38.487 -0.048 0.000 1.142 20 N HN 0.135 8.510 8.380 -0.007 0.000 0.451 21 L N -0.546 120.718 121.223 0.067 0.000 2.380 21 L HA 0.020 4.445 4.340 0.142 0.000 0.273 21 L C -0.296 176.584 176.870 0.017 0.000 1.138 21 L CA 0.487 55.415 54.840 0.146 0.000 0.832 21 L CB 0.775 43.043 42.059 0.348 0.000 1.124 21 L HN -0.036 8.242 8.230 0.080 0.000 0.454 22 Q N 5.486 125.330 119.800 0.073 0.000 2.398 22 Q HA 0.147 4.391 4.340 -0.160 0.000 0.251 22 Q C -0.662 175.467 176.000 0.216 0.000 0.999 22 Q CA -1.336 54.469 55.803 0.003 0.000 0.874 22 Q CB 0.003 28.728 28.738 -0.021 0.000 1.215 22 Q HN 0.186 8.526 8.270 0.117 0.000 0.470 23 W N 4.485 125.784 121.300 -0.001 0.000 2.238 23 W HA 0.098 4.887 4.660 0.022 -0.115 0.321 23 W C 0.684 177.207 176.519 0.007 0.000 1.293 23 W CA -2.615 54.736 57.345 0.010 0.000 1.204 23 W CB -0.009 29.456 29.460 0.009 0.000 1.167 23 W HN 0.284 8.342 8.180 -0.204 0.000 0.553 24 E N 1.277 121.622 120.200 0.241 0.000 2.320 24 E HA 0.353 4.780 4.350 0.129 0.000 0.264 24 E C -1.465 175.221 176.600 0.143 0.000 0.923 24 E CA -1.473 55.014 56.400 0.145 0.000 0.796 24 E CB 3.626 33.375 29.700 0.082 0.000 1.262 24 E HN 0.350 8.855 8.360 0.240 0.000 0.428 25 S N -0.546 115.225 115.700 0.119 0.000 2.617 25 S HA 0.197 4.751 4.470 0.139 0.000 0.269 25 S C 0.478 175.158 174.600 0.133 0.000 1.292 25 S CA -0.432 57.844 58.200 0.126 0.000 1.010 25 S CB 1.138 64.401 63.200 0.105 0.000 0.944 25 S HN 0.344 8.717 8.310 0.104 0.000 0.536 26 Y N 5.287 125.620 120.300 0.056 0.000 2.165 26 Y HA -0.536 4.063 4.550 0.081 0.000 0.286 26 Y C 0.810 176.749 175.900 0.064 0.000 1.155 26 Y CA 4.286 62.427 58.100 0.068 0.000 1.164 26 Y CB -0.267 38.234 38.460 0.068 0.000 0.978 26 Y HN 0.505 8.955 8.280 0.283 0.000 0.513 27 A N -2.235 120.604 122.820 0.031 0.000 1.930 27 A HA -0.177 4.008 4.320 -0.225 0.000 0.217 27 A C 2.069 179.570 177.584 -0.138 0.000 1.175 27 A CA 3.126 55.115 52.037 -0.080 0.000 0.627 27 A CB -1.505 17.533 19.000 0.063 0.000 0.815 27 A HN 0.279 8.560 8.150 0.228 0.005 0.443 28 E N -1.087 119.071 120.200 -0.071 0.000 2.107 28 E HA -0.231 4.167 4.350 -0.192 -0.163 0.191 28 E C 2.617 179.166 176.600 -0.085 0.000 0.982 28 E CA 2.725 59.066 56.400 -0.099 0.000 0.809 28 E CB -0.423 29.286 29.700 0.015 0.000 0.756 28 E HN 0.112 8.371 8.360 -0.004 0.098 0.459 29 A N 0.785 123.589 122.820 -0.027 0.000 1.883 29 A HA -0.188 4.186 4.320 0.091 0.000 0.217 29 A C 2.278 179.875 177.584 0.022 0.000 1.186 29 A CA 3.162 55.222 52.037 0.039 0.000 0.624 29 A CB -0.426 18.599 19.000 0.042 0.000 0.822 29 A HN 0.692 8.707 8.150 -0.031 0.117 0.444 30 L N -2.760 118.376 121.223 -0.145 0.000 2.093 30 L HA -0.475 3.832 4.340 -0.055 0.000 0.208 30 L C 2.353 179.160 176.870 -0.105 0.000 1.085 30 L CA 3.315 58.075 54.840 -0.134 0.000 0.755 30 L CB -0.348 41.554 42.059 -0.261 0.000 0.904 30 L HN -0.473 7.595 8.230 -0.270 0.000 0.435 31 E N -0.592 119.500 120.200 -0.179 0.000 2.058 31 E HA -0.443 3.806 4.350 -0.168 0.000 0.194 31 E C 2.836 179.302 176.600 -0.223 0.000 0.997 31 E CA 3.358 59.617 56.400 -0.235 0.000 0.801 31 E CB -0.193 29.288 29.700 -0.364 0.000 0.746 31 E HN -0.622 7.531 8.360 -0.208 0.083 0.450 32 H N -1.691 117.343 119.070 -0.059 0.000 2.357 32 H HA -0.114 4.411 4.556 -0.051 0.000 0.301 32 H C 2.526 177.888 175.328 0.057 0.000 1.082 32 H CA 3.113 59.139 56.048 -0.036 0.000 1.342 32 H CB -0.015 29.630 29.762 -0.195 0.000 1.389 32 H HN -0.170 7.963 8.280 -0.246 0.000 0.511 33 S N 0.546 116.381 115.700 0.225 0.000 2.382 33 S HA -0.263 4.273 4.470 0.111 0.000 0.228 33 S C 2.183 176.721 174.600 -0.104 0.000 1.027 33 S CA 3.474 61.732 58.200 0.098 0.000 0.991 33 S CB -1.188 62.075 63.200 0.104 0.000 0.823 33 S HN 0.345 8.731 8.310 0.231 0.063 0.469 34 K N 0.020 120.361 120.400 -0.098 0.000 2.152 34 K HA -0.341 3.904 4.320 -0.124 0.000 0.206 34 K C 1.138 177.558 176.600 -0.301 0.000 1.048 34 K CA 3.008 59.205 56.287 -0.150 0.000 0.933 34 K CB -0.188 32.260 32.500 -0.088 0.000 0.721 34 K HN 0.233 8.334 8.250 -0.053 0.117 0.447 35 Q N -3.831 115.822 119.800 -0.245 0.000 2.304 35 Q HA -0.078 4.141 4.340 -0.201 0.000 0.204 35 Q C 1.468 177.271 176.000 -0.327 0.000 0.936 35 Q CA 1.735 57.404 55.803 -0.223 0.000 0.878 35 Q CB 0.776 29.486 28.738 -0.046 0.000 0.983 35 Q HN -0.770 7.273 8.270 -0.132 0.147 0.516 36 D N -3.381 116.904 120.400 -0.191 0.000 2.346 36 D HA 0.077 4.785 4.640 0.113 0.000 0.206 36 D C -0.426 175.902 176.300 0.047 0.000 1.001 36 D CA 1.165 55.167 54.000 0.005 0.000 0.871 36 D CB 0.731 41.618 40.800 0.145 0.000 0.943 36 D HN 0.411 8.598 8.370 -0.081 0.134 0.518 37 H N -4.079 115.020 119.070 0.047 0.000 3.211 37 H HA -0.356 4.292 4.556 0.025 -0.077 0.240 37 H C -1.223 174.083 175.328 -0.036 0.000 1.148 37 H CA 1.301 57.357 56.048 0.014 0.000 1.160 37 H CB -2.887 26.882 29.762 0.012 0.000 1.232 37 H HN 0.192 8.069 8.280 -0.441 0.138 0.321 38 K N 0.073 120.437 120.400 -0.061 0.000 2.185 38 K HA 0.147 4.406 4.320 -0.102 0.000 0.271 38 K C -2.102 174.381 176.600 -0.195 0.000 1.013 38 K CA -1.520 54.634 56.287 -0.222 0.000 0.943 38 K CB 0.992 33.141 32.500 -0.585 0.000 0.998 38 K HN -0.140 8.013 8.250 -0.074 0.053 0.468 39 P HA 0.092 4.701 4.420 0.062 -0.152 0.272 39 P C -1.262 176.079 177.300 0.068 0.000 1.223 39 P CA -0.544 62.579 63.100 0.038 0.000 0.784 39 P CB 0.929 32.698 31.700 0.115 0.000 0.923 40 I N -1.556 119.098 120.570 0.139 0.000 2.404 40 I HA 0.651 5.139 4.170 0.177 -0.212 0.293 40 I C -0.009 176.174 176.117 0.111 0.000 0.992 40 I CA -1.586 59.804 61.300 0.151 0.000 1.149 40 I CB 2.002 40.084 38.000 0.138 0.000 1.315 40 I HN 1.020 9.192 8.210 0.140 0.123 0.446 41 G N 5.497 114.351 108.800 0.090 0.000 2.384 41 G HA2 0.514 4.465 3.960 -0.402 0.000 0.316 41 G HA3 0.514 4.438 3.960 -0.060 0.000 0.316 41 G C -2.313 172.557 174.900 -0.049 0.000 1.160 41 G CA -1.304 43.726 45.100 -0.118 0.000 0.936 41 G HN 0.743 9.124 8.290 0.152 0.000 0.455 42 L N 5.867 127.032 121.223 -0.096 0.000 2.264 42 L HA 0.435 4.887 4.340 -0.081 -0.160 0.289 42 L C -1.245 175.569 176.870 -0.094 0.000 1.044 42 L CA -1.070 53.712 54.840 -0.097 0.000 0.807 42 L CB 0.022 42.036 42.059 -0.075 0.000 1.192 42 L HN 0.045 8.166 8.230 -0.180 0.000 0.425 43 F N 6.245 126.010 119.950 -0.309 0.000 2.375 43 F HA 0.283 4.748 4.527 -0.105 0.000 0.362 43 F C -1.953 173.675 175.800 -0.287 0.000 1.129 43 F CA -2.028 55.835 58.000 -0.227 0.000 1.154 43 F CB 1.180 40.030 39.000 -0.249 0.000 1.205 43 F HN 0.600 8.871 8.300 -0.048 0.000 0.513 44 F N 9.034 128.774 119.950 -0.349 0.000 2.405 44 F HA 0.838 5.569 4.527 -0.020 -0.216 0.355 44 F C -0.332 175.235 175.800 -0.388 0.000 1.121 44 F CA -0.709 57.177 58.000 -0.189 0.000 1.112 44 F CB 1.307 40.291 39.000 -0.026 0.000 1.126 44 F HN 0.162 8.382 8.300 -0.134 0.000 0.481 45 T N -1.998 112.480 114.554 -0.127 0.000 2.665 45 T HA 0.419 4.609 4.350 -0.267 0.000 0.303 45 T C -1.997 172.500 174.700 -0.337 0.000 1.334 45 T CA -1.964 59.953 62.100 -0.305 0.000 1.011 45 T CB 2.634 71.231 68.868 -0.451 0.000 1.573 45 T HN 0.106 8.379 8.240 0.055 0.000 0.492 46 G N -1.198 107.194 108.800 -0.680 0.000 3.418 46 G HA2 0.395 4.321 3.960 -0.328 0.000 0.325 46 G HA3 0.395 2.917 3.960 -2.395 0.000 0.325 46 G C -0.069 174.402 174.900 -0.716 0.000 1.556 46 G CA -0.922 43.568 45.100 -1.018 0.000 1.047 46 G HN 0.355 8.268 8.290 -0.629 0.000 0.500 47 S N 3.065 118.614 115.700 -0.251 0.000 2.387 47 S HA -0.291 4.110 4.470 -0.115 0.000 0.230 47 S C -0.054 174.493 174.600 -0.088 0.000 1.035 47 S CA 2.601 60.731 58.200 -0.116 0.000 1.014 47 S CB 0.105 63.303 63.200 -0.005 0.000 0.836 47 S HN 0.262 8.498 8.310 -0.124 0.000 0.466 48 D N -3.024 117.379 120.400 0.004 0.000 2.379 48 D HA 0.116 4.786 4.640 0.050 0.000 0.208 48 D C -0.515 175.891 176.300 0.177 0.000 1.065 48 D CA 0.799 54.867 54.000 0.114 0.000 0.848 48 D CB 0.224 41.144 40.800 0.200 0.000 0.949 48 D HN -0.212 8.192 8.370 0.081 0.015 0.509 49 W N -4.819 116.434 121.300 -0.078 0.000 2.340 49 W HA 0.182 4.786 4.660 -0.094 0.000 0.250 49 W C -1.287 175.156 176.519 -0.127 0.000 0.952 49 W CA -1.111 56.176 57.345 -0.097 0.000 1.219 49 W CB 0.082 29.490 29.460 -0.087 0.000 0.921 49 W HN -0.747 7.085 8.180 -0.579 0.000 0.603 50 C N 5.049 123.934 119.300 -0.691 0.000 2.225 50 C HA 0.281 4.512 4.460 -0.382 0.000 0.328 50 C C 0.190 174.948 174.990 -0.386 0.000 1.187 50 C CA -0.894 57.790 59.018 -0.556 0.000 1.665 50 C CB -1.094 26.176 27.740 -0.783 0.000 2.253 50 C HN 0.018 7.639 8.230 -1.016 0.000 0.497 51 M N 8.802 128.122 119.600 -0.467 0.000 2.175 51 M HA -0.223 4.075 4.480 -0.303 0.000 0.264 51 M C 0.787 176.857 176.300 -0.384 0.000 1.063 51 M CA 4.297 59.323 55.300 -0.456 0.000 1.119 51 M CB 0.387 32.624 32.600 -0.604 0.000 1.377 51 M HN 0.431 8.380 8.290 -0.568 0.000 0.415 52 W N -3.231 117.949 121.300 -0.200 0.000 2.374 52 W HA -0.244 4.160 4.660 -0.425 0.000 0.288 52 W C 2.091 178.480 176.519 -0.218 0.000 1.218 52 W CA 2.371 59.529 57.345 -0.311 0.000 1.245 52 W CB -1.276 27.997 29.460 -0.310 0.000 1.126 52 W HN -0.275 7.492 8.180 -0.687 0.000 0.545 53 C N -0.780 118.541 119.300 0.036 0.000 2.446 53 C HA -0.325 4.198 4.460 0.105 0.000 0.277 53 C C 2.122 177.145 174.990 0.056 0.000 1.275 53 C CA 4.231 63.265 59.018 0.026 0.000 1.727 53 C CB -1.607 26.053 27.740 -0.134 0.000 2.010 53 C HN -0.398 7.698 8.230 -0.024 0.121 0.486 54 I N 0.260 120.808 120.570 -0.036 0.000 2.208 54 I HA -0.641 3.534 4.170 0.008 0.000 0.245 54 I C 1.835 177.962 176.117 0.017 0.000 1.097 54 I CA 4.469 65.758 61.300 -0.018 0.000 1.363 54 I CB -0.431 37.528 38.000 -0.068 0.000 1.051 54 I HN -0.371 7.687 8.210 -0.109 0.088 0.413 55 K N -0.969 119.432 120.400 0.003 0.000 2.057 55 K HA -0.354 3.996 4.320 0.049 0.000 0.207 55 K C 2.487 179.185 176.600 0.163 0.000 1.049 55 K CA 2.800 59.119 56.287 0.054 0.000 0.931 55 K CB -0.591 31.892 32.500 -0.029 0.000 0.714 55 K HN -0.172 7.977 8.250 -0.048 0.072 0.440 56 M N 1.187 120.923 119.600 0.228 0.000 2.117 56 M HA -0.466 4.209 4.480 0.324 0.000 0.262 56 M C 1.956 178.286 176.300 0.051 0.000 1.065 56 M CA 4.166 59.626 55.300 0.267 0.000 1.114 56 M CB -0.155 32.673 32.600 0.380 0.000 1.361 56 M HN -0.000 8.325 8.290 0.181 0.073 0.408 57 Q N -1.100 118.739 119.800 0.064 0.000 2.020 57 Q HA -0.452 3.687 4.340 -0.335 0.000 0.202 57 Q C 2.234 178.179 176.000 -0.091 0.000 0.982 57 Q CA 3.450 59.188 55.803 -0.109 0.000 0.838 57 Q CB -0.202 28.521 28.738 -0.026 0.000 0.899 57 Q HN 0.205 8.570 8.270 0.159 0.000 0.423 58 D N -1.234 119.158 120.400 -0.013 0.000 2.117 58 D HA -0.168 4.684 4.640 -0.004 -0.214 0.198 58 D C 1.556 177.860 176.300 0.006 0.000 0.982 58 D CA 2.235 56.236 54.000 0.001 0.000 0.828 58 D CB 0.251 41.062 40.800 0.020 0.000 0.967 58 D HN 0.247 8.508 8.370 0.017 0.118 0.464 59 Q N -3.779 116.039 119.800 0.028 0.000 2.339 59 Q HA -0.064 4.302 4.340 0.044 0.000 0.205 59 Q C 1.669 177.664 176.000 -0.008 0.000 0.925 59 Q CA 1.679 57.508 55.803 0.043 0.000 0.898 59 Q CB 1.390 30.198 28.738 0.117 0.000 1.013 59 Q HN 0.150 8.333 8.270 0.054 0.119 0.504 60 I N -1.941 118.562 120.570 -0.112 0.000 3.518 60 I HA -0.128 3.990 4.170 -0.087 0.000 0.260 60 I C 1.467 177.279 176.117 -0.509 0.000 1.148 60 I CA 1.968 63.121 61.300 -0.246 0.000 1.440 60 I CB 1.574 39.324 38.000 -0.417 0.000 1.485 60 I HN 0.054 8.086 8.210 -0.114 0.110 0.456 61 L N -1.019 119.753 121.223 -0.751 0.000 2.083 61 L HA -0.321 2.739 4.340 -2.134 0.000 0.209 61 L C 1.480 178.143 176.870 -0.345 0.000 1.083 61 L CA 3.022 57.251 54.840 -1.018 0.000 0.752 61 L CB -0.790 40.724 42.059 -0.908 0.000 0.899 61 L HN -0.401 7.477 8.230 -0.586 0.000 0.433 62 Q N -6.437 113.260 119.800 -0.172 0.000 2.365 62 Q HA -0.039 4.323 4.340 0.038 0.000 0.203 62 Q C -0.455 175.571 176.000 0.044 0.000 0.929 62 Q CA -0.365 55.431 55.803 -0.012 0.000 0.948 62 Q CB 0.538 29.274 28.738 -0.002 0.000 1.043 62 Q HN -0.305 7.839 8.270 -0.210 0.000 0.505 63 S N -0.776 114.957 115.700 0.056 0.000 2.592 63 S HA -0.022 4.497 4.470 0.081 0.000 0.271 63 S C 1.103 175.808 174.600 0.176 0.000 1.326 63 S CA 0.181 58.447 58.200 0.109 0.000 1.024 63 S CB 1.835 65.103 63.200 0.115 0.000 0.921 63 S HN -0.609 7.488 8.310 -0.007 0.209 0.527 64 S N 4.199 119.983 115.700 0.140 0.000 2.368 64 S HA -0.361 4.199 4.470 0.150 0.000 0.225 64 S C 1.702 176.420 174.600 0.198 0.000 1.030 64 S CA 3.863 62.152 58.200 0.148 0.000 0.999 64 S CB -0.216 63.042 63.200 0.097 0.000 0.844 64 S HN 0.544 8.919 8.310 0.108 0.000 0.459 65 E N 2.039 122.353 120.200 0.190 0.000 2.077 65 E HA -0.306 4.152 4.350 0.180 0.000 0.193 65 E C 1.939 178.719 176.600 0.300 0.000 0.989 65 E CA 2.624 59.148 56.400 0.207 0.000 0.800 65 E CB -0.660 29.131 29.700 0.153 0.000 0.746 65 E HN -0.093 8.363 8.360 0.159 0.000 0.452 66 F N 1.508 121.574 119.950 0.194 0.000 2.134 66 F HA -0.368 4.364 4.527 0.342 0.000 0.299 66 F C 1.478 177.426 175.800 0.248 0.000 1.097 66 F CA 3.746 61.894 58.000 0.246 0.000 1.264 66 F CB 0.251 39.337 39.000 0.143 0.000 1.001 66 F HN -0.327 8.220 8.300 0.412 0.000 0.479 67 K N -0.672 119.985 120.400 0.428 0.000 2.032 67 K HA -0.490 4.035 4.320 0.341 0.000 0.209 67 K C 2.101 178.801 176.600 0.166 0.000 1.048 67 K CA 3.893 60.355 56.287 0.291 0.000 0.927 67 K CB -0.330 32.307 32.500 0.228 0.000 0.712 67 K HN -0.032 8.471 8.250 0.421 0.000 0.441 68 H N 0.439 119.578 119.070 0.115 0.000 2.326 68 H HA -0.236 4.344 4.556 0.039 0.000 0.301 68 H C 2.070 177.436 175.328 0.063 0.000 1.081 68 H CA 3.733 59.825 56.048 0.075 0.000 1.334 68 H CB 0.657 30.473 29.762 0.090 0.000 1.385 68 H HN -0.350 8.128 8.280 0.330 0.000 0.504 69 F N 0.980 120.949 119.950 0.031 0.000 2.102 69 F HA -0.380 4.199 4.527 0.087 0.000 0.298 69 F C 0.780 176.500 175.800 -0.133 0.000 1.105 69 F CA 3.141 61.129 58.000 -0.020 0.000 1.239 69 F CB -0.152 38.821 39.000 -0.044 0.000 0.991 69 F HN 0.010 8.547 8.300 0.395 0.000 0.474 70 A N -1.806 120.757 122.820 -0.429 0.000 1.929 70 A HA -0.326 3.580 4.320 -0.689 0.000 0.216 70 A C 2.336 179.755 177.584 -0.275 0.000 1.176 70 A CA 2.819 54.579 52.037 -0.462 0.000 0.628 70 A CB -0.776 18.035 19.000 -0.314 0.000 0.816 70 A HN 0.585 8.597 8.150 -0.229 0.000 0.444 71 G N -1.519 107.158 108.800 -0.206 0.000 2.422 71 G HA2 -0.216 3.692 3.960 -0.086 0.000 0.218 71 G HA3 -0.216 3.653 3.960 -0.151 0.000 0.218 71 G C 0.785 175.528 174.900 -0.260 0.000 1.146 71 G CA 1.820 46.820 45.100 -0.168 0.000 0.769 71 G HN -0.152 8.032 8.290 -0.176 0.000 0.547 72 V N -0.224 119.433 119.914 -0.428 0.000 2.500 72 V HA -0.134 3.739 4.120 -0.411 0.000 0.243 72 V C 1.331 177.050 176.094 -0.624 0.000 1.039 72 V CA 3.088 65.059 62.300 -0.548 0.000 1.053 72 V CB 0.570 31.955 31.823 -0.730 0.000 0.695 72 V HN -0.684 7.208 8.190 -0.474 0.013 0.463 73 H N -3.349 115.436 119.070 -0.476 0.000 2.705 73 H HA 0.183 4.550 4.556 -0.314 0.000 0.269 73 H C -0.341 174.716 175.328 -0.453 0.000 0.998 73 H CA 0.655 56.409 56.048 -0.489 0.000 1.193 73 H CB 1.462 30.796 29.762 -0.713 0.000 1.485 73 H HN 0.120 7.892 8.280 -0.668 0.108 0.521 74 L N -2.562 118.487 121.223 -0.290 0.000 2.359 74 L HA 0.207 4.413 4.340 -0.224 0.000 0.256 74 L C -1.370 175.540 176.870 0.066 0.000 1.026 74 L CA -1.074 53.668 54.840 -0.163 0.000 0.828 74 L CB 4.261 46.269 42.059 -0.086 0.000 1.406 74 L HN -0.398 7.532 8.230 -0.316 0.110 0.413 75 H N 0.592 119.680 119.070 0.031 0.000 2.511 75 H HA 0.266 4.837 4.556 0.025 0.000 0.328 75 H C -1.457 173.925 175.328 0.091 0.000 1.044 75 H CA -1.449 54.629 56.048 0.049 0.000 1.212 75 H CB 2.005 31.800 29.762 0.055 0.000 1.428 75 H HN 0.039 8.352 8.280 0.054 0.000 0.483 76 M N 3.149 122.886 119.600 0.228 0.000 2.336 76 M HA 0.361 5.070 4.480 0.167 -0.129 0.342 76 M C -1.640 174.733 176.300 0.122 0.000 1.128 76 M CA -2.181 53.224 55.300 0.175 0.000 1.016 76 M CB 1.299 34.018 32.600 0.197 0.000 1.665 76 M HN 0.697 9.118 8.290 0.217 0.000 0.445 77 V N 1.717 121.666 119.914 0.058 0.000 2.588 77 V HA 0.466 4.789 4.120 0.055 -0.170 0.304 77 V C -1.842 174.196 176.094 -0.093 0.000 1.042 77 V CA -2.012 60.303 62.300 0.026 0.000 0.877 77 V CB 3.136 35.014 31.823 0.092 0.000 0.996 77 V HN 0.873 9.094 8.190 0.052 0.000 0.425 78 E N 7.025 127.122 120.200 -0.171 0.000 2.174 78 E HA 0.187 4.411 4.350 -0.211 0.000 0.282 78 E C -1.319 175.170 176.600 -0.185 0.000 0.992 78 E CA -0.934 55.306 56.400 -0.267 0.000 0.803 78 E CB 1.472 30.836 29.700 -0.559 0.000 1.090 78 E HN 0.494 8.793 8.360 -0.101 0.000 0.396 79 V N 8.116 127.899 119.914 -0.218 0.000 2.385 79 V HA 0.296 4.310 4.120 -0.177 0.000 0.277 79 V C -1.846 174.194 176.094 -0.091 0.000 1.012 79 V CA -2.389 59.766 62.300 -0.240 0.000 0.832 79 V CB 0.140 31.613 31.823 -0.583 0.000 1.028 79 V HN 0.507 8.586 8.190 -0.185 0.000 0.436 80 D N 4.243 124.593 120.400 -0.084 0.000 2.198 80 D HA 0.096 4.901 4.640 0.081 -0.117 0.247 80 D C -1.609 174.647 176.300 -0.074 0.000 1.010 80 D CA -1.912 52.087 54.000 -0.001 0.000 0.880 80 D CB 2.070 42.849 40.800 -0.036 0.000 1.209 80 D HN -0.014 8.272 8.370 -0.140 0.000 0.451 81 F N -1.112 118.862 119.950 0.039 0.000 2.550 81 F HA 0.382 4.966 4.527 0.096 0.000 0.348 81 F C -2.313 173.670 175.800 0.305 0.000 1.219 81 F CA -2.528 55.555 58.000 0.138 0.000 1.203 81 F CB 1.260 40.364 39.000 0.173 0.000 1.436 81 F HN 0.434 8.809 8.300 0.301 0.105 0.541 82 P HA 0.097 4.829 4.420 0.519 0.000 0.276 82 P C -1.727 175.683 177.300 0.184 0.000 1.252 82 P CA -0.831 62.457 63.100 0.314 0.000 0.802 82 P CB 1.002 32.776 31.700 0.123 0.000 1.035 83 Q N -2.139 117.747 119.800 0.143 0.000 2.083 83 Q HA -0.249 3.957 4.340 -0.223 0.000 0.198 83 Q C 0.652 176.601 176.000 -0.085 0.000 0.969 83 Q CA 1.906 57.657 55.803 -0.087 0.000 0.838 83 Q CB 0.057 28.745 28.738 -0.084 0.000 0.900 83 Q HN 0.153 8.612 8.270 0.314 0.000 0.436 84 K N 1.358 121.725 120.400 -0.055 0.000 2.257 84 K HA 0.036 4.241 4.320 -0.191 0.000 0.270 84 K C -1.508 174.898 176.600 -0.324 0.000 1.098 84 K CA -0.883 55.307 56.287 -0.161 0.000 0.943 84 K CB -0.102 32.378 32.500 -0.033 0.000 1.316 84 K HN -0.463 7.797 8.250 0.016 0.000 0.447 85 N N 5.310 123.765 118.700 -0.408 0.000 2.472 85 N HA 0.007 4.606 4.740 -0.235 0.000 0.277 85 N C -0.467 174.669 175.510 -0.623 0.000 1.081 85 N CA 0.052 52.879 53.050 -0.370 0.000 0.973 85 N CB 0.685 39.048 38.487 -0.207 0.000 1.105 85 N HN 0.125 8.307 8.380 -0.331 0.000 0.470 86 H N 1.741 120.803 119.070 -0.014 0.000 3.007 86 H HA 0.140 4.690 4.556 -0.010 0.000 0.251 86 H C -0.780 174.540 175.328 -0.014 0.000 1.188 86 H CA -0.196 55.846 56.048 -0.009 0.000 1.017 86 H CB 0.772 30.534 29.762 0.001 0.000 1.805 86 H HN 0.257 8.489 8.280 -0.080 0.000 0.659 87 Q N 1.912 121.735 119.800 0.038 0.000 2.293 87 Q HA 0.196 4.558 4.340 0.038 0.000 0.251 87 Q C -1.973 174.031 176.000 0.006 0.000 0.930 87 Q CA -2.101 53.709 55.803 0.012 0.000 0.893 87 Q CB -0.092 28.618 28.738 -0.046 0.000 1.215 87 Q HN -0.261 7.996 8.270 -0.022 0.000 0.425 88 P HA -0.107 4.322 4.420 0.016 0.000 0.267 88 P C 0.175 177.472 177.300 -0.004 0.000 1.200 88 P CA -0.036 63.069 63.100 0.009 0.000 0.772 88 P CB 0.833 32.541 31.700 0.013 0.000 0.855 89 E N 3.514 123.713 120.200 -0.001 0.000 2.070 89 E HA -0.536 3.806 4.350 -0.013 0.000 0.197 89 E C 1.813 178.408 176.600 -0.007 0.000 1.004 89 E CA 4.208 60.605 56.400 -0.006 0.000 0.805 89 E CB 0.016 29.716 29.700 -0.000 0.000 0.744 89 E HN 0.576 8.939 8.360 0.005 0.000 0.451 90 E N -2.569 117.631 120.200 0.000 0.000 2.118 90 E HA -0.300 4.222 4.350 0.004 -0.170 0.195 90 E C 2.811 179.410 176.600 -0.002 0.000 0.992 90 E CA 3.258 59.660 56.400 0.004 0.000 0.804 90 E CB -0.808 28.899 29.700 0.012 0.000 0.741 90 E HN 0.428 8.790 8.360 0.004 0.000 0.458 91 Q N -0.350 119.445 119.800 -0.007 0.000 2.119 91 Q HA -0.257 4.079 4.340 -0.007 0.000 0.201 91 Q C 2.467 178.435 176.000 -0.053 0.000 0.972 91 Q CA 3.031 58.822 55.803 -0.020 0.000 0.847 91 Q CB -0.165 28.562 28.738 -0.017 0.000 0.903 91 Q HN -0.602 7.563 8.270 -0.004 0.102 0.433 92 R N -0.700 119.763 120.500 -0.061 0.000 2.075 92 R HA -0.295 3.947 4.340 -0.163 0.000 0.232 92 R C 2.800 179.074 176.300 -0.043 0.000 1.126 92 R CA 3.700 59.746 56.100 -0.091 0.000 0.963 92 R CB -0.104 30.149 30.300 -0.078 0.000 0.858 92 R HN -0.043 8.119 8.270 -0.044 0.081 0.435 93 Q N -1.126 118.663 119.800 -0.018 0.000 2.050 93 Q HA -0.347 4.002 4.340 0.014 0.000 0.202 93 Q C 2.186 178.186 176.000 0.000 0.000 0.980 93 Q CA 3.323 59.126 55.803 0.001 0.000 0.840 93 Q CB -0.183 28.555 28.738 0.001 0.000 0.898 93 Q HN 0.159 8.418 8.270 -0.019 0.000 0.424 94 K N 0.082 120.471 120.400 -0.018 0.000 2.057 94 K HA -0.352 3.932 4.320 -0.059 0.000 0.207 94 K C 2.083 178.659 176.600 -0.039 0.000 1.049 94 K CA 3.359 59.617 56.287 -0.048 0.000 0.931 94 K CB -0.174 32.297 32.500 -0.048 0.000 0.714 94 K HN -0.313 7.927 8.250 -0.017 0.000 0.440 95 N N -0.103 118.588 118.700 -0.015 0.000 2.120 95 N HA -0.377 4.400 4.740 0.061 0.000 0.188 95 N C 2.489 178.163 175.510 0.274 0.000 1.024 95 N CA 3.159 56.243 53.050 0.057 0.000 0.852 95 N CB -0.039 38.369 38.487 -0.131 0.000 1.003 95 N HN -0.066 8.290 8.380 -0.040 0.000 0.424 96 Q N -0.695 119.239 119.800 0.223 0.000 2.119 96 Q HA -0.349 4.303 4.340 0.519 0.000 0.201 96 Q C 2.048 178.149 176.000 0.168 0.000 0.972 96 Q CA 3.262 59.242 55.803 0.296 0.000 0.847 96 Q CB -0.018 28.837 28.738 0.195 0.000 0.903 96 Q HN 0.067 8.400 8.270 0.105 0.000 0.433 97 E N 0.801 121.050 120.200 0.081 0.000 2.077 97 E HA -0.314 4.043 4.350 0.012 0.000 0.193 97 E C 2.452 179.054 176.600 0.003 0.000 0.989 97 E CA 2.969 59.377 56.400 0.014 0.000 0.800 97 E CB -0.019 29.661 29.700 -0.033 0.000 0.746 97 E HN -0.439 7.881 8.360 0.062 0.078 0.452 98 L N 0.337 121.584 121.223 0.041 0.000 2.056 98 L HA -0.221 4.096 4.340 -0.039 0.000 0.207 98 L C 1.685 178.720 176.870 0.276 0.000 1.078 98 L CA 2.899 57.806 54.840 0.112 0.000 0.749 98 L CB -0.070 42.075 42.059 0.144 0.000 0.901 98 L HN 0.102 8.357 8.230 0.041 0.000 0.433 99 K N -0.763 119.835 120.400 0.331 0.000 2.097 99 K HA -0.428 3.675 4.320 -0.363 0.000 0.206 99 K C 1.772 178.307 176.600 -0.107 0.000 1.049 99 K CA 3.556 59.871 56.287 0.046 0.000 0.933 99 K CB -0.118 32.455 32.500 0.122 0.000 0.717 99 K HN -0.115 8.364 8.250 0.383 0.000 0.442 100 A N -2.348 120.456 122.820 -0.027 0.000 1.930 100 A HA -0.177 4.095 4.320 -0.081 0.000 0.215 100 A C 2.482 180.014 177.584 -0.087 0.000 1.176 100 A CA 2.608 54.609 52.037 -0.060 0.000 0.632 100 A CB -0.621 18.361 19.000 -0.031 0.000 0.819 100 A HN -0.350 7.727 8.150 0.036 0.095 0.445 101 Q N 0.460 120.190 119.800 -0.117 0.000 2.061 101 Q HA -0.289 3.939 4.340 -0.187 0.000 0.204 101 Q C 1.648 177.470 176.000 -0.297 0.000 0.984 101 Q CA 2.773 58.431 55.803 -0.242 0.000 0.846 101 Q CB 0.329 28.845 28.738 -0.369 0.000 0.902 101 Q HN -0.016 8.024 8.270 -0.080 0.182 0.421 102 Y N -4.758 115.533 120.300 -0.015 0.000 2.470 102 Y HA 0.011 4.564 4.550 0.005 0.000 0.284 102 Y C -1.306 174.528 175.900 -0.110 0.000 1.188 102 Y CA -0.044 58.038 58.100 -0.031 0.000 1.269 102 Y CB -0.445 38.026 38.460 0.020 0.000 1.094 102 Y HN -0.616 7.625 8.280 -0.065 0.000 0.518 103 K N -3.144 117.236 120.400 -0.032 0.000 3.257 103 K HA -0.430 3.833 4.320 -0.095 0.000 0.270 103 K C -1.245 175.263 176.600 -0.153 0.000 0.984 103 K CA 0.838 57.078 56.287 -0.080 0.000 0.739 103 K CB -2.916 29.561 32.500 -0.038 0.000 1.351 103 K HN -0.420 7.569 8.250 -0.062 0.224 0.463 104 V N -1.255 118.488 119.914 -0.284 0.000 2.432 104 V HA -0.099 3.925 4.120 -0.345 -0.112 0.271 104 V C 0.030 175.910 176.094 -0.357 0.000 1.046 104 V CA 0.843 62.880 62.300 -0.439 0.000 0.945 104 V CB 0.035 31.257 31.823 -1.002 0.000 0.992 104 V HN 0.106 8.123 8.190 -0.289 0.000 0.471 105 T N 4.129 118.479 114.554 -0.340 0.000 3.174 105 T HA 0.184 4.371 4.350 -0.272 0.000 0.252 105 T C 0.265 174.554 174.700 -0.684 0.000 0.984 105 T CA -0.331 61.558 62.100 -0.352 0.000 1.113 105 T CB 1.600 70.318 68.868 -0.250 0.000 1.088 105 T HN -0.065 7.980 8.240 -0.325 0.000 0.442 106 G N 2.242 110.639 108.800 -0.670 0.000 2.389 106 G HA2 0.142 3.241 3.960 -1.435 0.000 0.317 106 G HA3 0.142 3.766 3.960 -0.560 0.000 0.317 106 G C -1.832 172.559 174.900 -0.849 0.000 1.137 106 G CA -0.341 44.196 45.100 -0.938 0.000 0.870 106 G HN -0.261 7.763 8.290 -0.443 0.000 0.496 107 F N -0.746 119.168 119.950 -0.061 0.000 2.577 107 F HA 0.325 4.873 4.527 -0.100 -0.081 0.318 107 F C -1.795 173.975 175.800 -0.049 0.000 1.065 107 F CA -4.710 53.234 58.000 -0.093 0.000 0.929 107 F CB 1.234 40.141 39.000 -0.155 0.000 1.237 107 F HN -0.166 7.370 8.300 -1.273 0.000 0.468 108 P HA 0.190 4.774 4.420 -0.064 -0.202 0.279 108 P C -1.663 175.650 177.300 0.022 0.000 1.239 108 P CA -0.622 62.481 63.100 0.005 0.000 0.789 108 P CB 1.528 33.229 31.700 0.003 0.000 0.933 109 E N 2.261 122.451 120.200 -0.017 0.000 2.263 109 E HA 0.403 4.929 4.350 0.084 -0.125 0.268 109 E C -2.259 174.408 176.600 0.112 0.000 0.884 109 E CA -0.895 55.540 56.400 0.058 0.000 0.766 109 E CB 3.980 33.685 29.700 0.009 0.000 1.196 109 E HN -0.129 8.171 8.360 -0.101 0.000 0.416 110 L N 7.082 128.389 121.223 0.140 0.000 2.305 110 L HA 0.749 5.361 4.340 0.075 -0.228 0.284 110 L C -2.060 174.722 176.870 -0.147 0.000 1.013 110 L CA -1.691 53.184 54.840 0.059 0.000 0.819 110 L CB 3.621 45.800 42.059 0.201 0.000 1.227 110 L HN 1.032 9.258 8.230 0.173 0.108 0.417 111 V N -0.289 119.466 119.914 -0.265 0.000 2.495 111 V HA 0.586 4.718 4.120 -0.158 -0.107 0.298 111 V C -1.382 174.400 176.094 -0.520 0.000 1.031 111 V CA -2.097 60.025 62.300 -0.297 0.000 0.871 111 V CB 1.830 33.528 31.823 -0.208 0.000 0.988 111 V HN -0.113 7.981 8.190 -0.159 0.000 0.432 112 F N 5.462 125.417 119.950 0.008 0.000 2.415 112 F HA 0.761 5.535 4.527 0.044 -0.221 0.348 112 F C 0.147 175.927 175.800 -0.032 0.000 1.119 112 F CA -1.339 56.672 58.000 0.019 0.000 1.069 112 F CB 1.643 40.676 39.000 0.055 0.000 1.124 112 F HN 0.779 9.062 8.300 0.144 0.103 0.472 113 I N -3.043 117.596 120.570 0.114 0.000 2.934 113 I HA 1.060 5.508 4.170 0.103 -0.216 0.306 113 I C -1.165 175.028 176.117 0.128 0.000 1.110 113 I CA -2.952 58.404 61.300 0.094 0.000 1.019 113 I CB 4.531 42.564 38.000 0.056 0.000 1.227 113 I HN 0.670 8.956 8.210 0.126 0.000 0.434 114 D N 2.170 122.645 120.400 0.125 0.000 2.506 114 D HA 0.292 4.987 4.640 0.092 0.000 0.272 114 D C 0.980 177.342 176.300 0.103 0.000 1.214 114 D CA -1.937 52.126 54.000 0.105 0.000 1.067 114 D CB 1.125 41.984 40.800 0.098 0.000 1.117 114 D HN -0.007 8.443 8.370 0.135 0.000 0.578 115 A N -2.202 120.666 122.820 0.080 0.000 2.168 115 A HA -0.167 4.180 4.320 0.046 0.000 0.215 115 A C 0.009 177.632 177.584 0.064 0.000 1.152 115 A CA 2.303 54.373 52.037 0.055 0.000 0.716 115 A CB -0.084 18.928 19.000 0.021 0.000 0.794 115 A HN 0.428 8.627 8.150 0.080 0.000 0.465 116 E N -5.686 114.567 120.200 0.088 0.000 2.474 116 E HA 0.010 4.405 4.350 0.075 0.000 0.195 116 E C 0.623 177.297 176.600 0.124 0.000 1.039 116 E CA -0.602 55.852 56.400 0.090 0.000 0.881 116 E CB -0.186 29.564 29.700 0.082 0.000 0.970 116 E HN -0.191 8.479 8.360 0.095 -0.252 0.486 117 G N -1.084 107.815 108.800 0.166 0.000 2.141 117 G HA2 -0.379 3.786 3.960 0.343 0.000 0.242 117 G HA3 -0.379 3.728 3.960 0.246 0.000 0.242 117 G C -0.488 174.572 174.900 0.266 0.000 0.982 117 G CA 0.220 45.477 45.100 0.261 0.000 0.662 117 G HN -0.416 7.849 8.290 0.149 0.113 0.527 118 K N 0.857 121.367 120.400 0.183 0.000 2.249 118 K HA 0.011 4.435 4.320 0.174 0.000 0.280 118 K C -0.787 175.905 176.600 0.155 0.000 1.033 118 K CA -0.537 55.846 56.287 0.159 0.000 0.946 118 K CB 0.894 33.461 32.500 0.111 0.000 1.005 118 K HN 0.208 9.172 8.250 0.153 -0.622 0.469 119 Q N 5.448 125.339 119.800 0.152 0.000 2.293 119 Q HA 0.030 4.601 4.340 0.084 -0.181 0.263 119 Q C -0.300 175.761 176.000 0.102 0.000 1.002 119 Q CA 1.036 56.906 55.803 0.112 0.000 0.910 119 Q CB 0.017 28.823 28.738 0.113 0.000 1.185 119 Q HN 0.434 8.802 8.270 0.163 0.000 0.401 120 L N 6.150 127.444 121.223 0.118 0.000 2.357 120 L HA 0.154 4.534 4.340 0.068 0.000 0.211 120 L C -0.769 176.156 176.870 0.091 0.000 1.075 120 L CA 0.310 55.206 54.840 0.094 0.000 0.830 120 L CB 0.710 42.821 42.059 0.086 0.000 0.996 120 L HN 0.713 8.916 8.230 0.145 0.114 0.467 121 A N -4.196 118.728 122.820 0.173 0.000 2.522 121 A HA 0.212 4.598 4.320 0.111 0.000 0.291 121 A C -3.536 174.250 177.584 0.337 0.000 1.039 121 A CA 0.179 52.325 52.037 0.182 0.000 0.643 121 A CB 1.682 20.729 19.000 0.077 0.000 1.310 121 A HN -0.782 7.506 8.150 0.230 0.000 0.436 122 R N -1.787 118.866 120.500 0.254 0.000 2.626 122 R HA 0.966 5.645 4.340 0.298 -0.160 0.274 122 R C -1.641 174.785 176.300 0.211 0.000 1.031 122 R CA -0.909 55.331 56.100 0.233 0.000 0.898 122 R CB 2.817 33.177 30.300 0.101 0.000 1.222 122 R HN 0.248 8.616 8.270 0.165 0.000 0.455 123 M N 0.641 120.397 119.600 0.260 0.000 2.569 123 M HA 0.407 4.973 4.480 0.144 0.000 0.279 123 M C -2.612 173.842 176.300 0.257 0.000 1.253 123 M CA -0.977 54.465 55.300 0.237 0.000 0.867 123 M CB 5.060 37.817 32.600 0.261 0.000 1.727 123 M HN 0.775 9.226 8.290 0.268 0.000 0.467 124 G N -0.171 108.761 108.800 0.220 0.000 3.135 124 G HA2 0.530 4.729 3.960 0.202 0.000 0.159 124 G HA3 0.530 4.574 3.960 0.140 0.000 0.159 124 G C -1.908 173.160 174.900 0.280 0.000 1.244 124 G CA -1.548 43.677 45.100 0.208 0.000 0.965 124 G HN 0.173 8.569 8.290 0.176 0.000 0.599 125 F N 1.437 121.449 119.950 0.104 0.000 2.456 125 F HA -0.114 4.496 4.527 0.139 0.000 0.358 125 F C -0.959 174.907 175.800 0.109 0.000 1.095 125 F CA 0.982 59.046 58.000 0.108 0.000 1.216 125 F CB 0.804 39.839 39.000 0.058 0.000 1.125 125 F HN 0.104 8.588 8.300 0.307 0.000 0.549 126 E N 8.996 128.708 120.200 -0.813 0.000 2.281 126 E HA 0.337 4.449 4.350 -0.396 0.000 0.266 126 E C -2.543 173.662 176.600 -0.658 0.000 0.893 126 E CA -3.513 52.569 56.400 -0.529 0.000 0.798 126 E CB 2.163 31.789 29.700 -0.122 0.000 1.245 126 E HN 0.131 7.950 8.360 -0.902 0.000 0.410 127 P HA 0.062 4.329 4.420 -0.256 0.000 0.269 127 P C 0.097 177.329 177.300 -0.114 0.000 1.217 127 P CA 0.095 63.054 63.100 -0.235 0.000 0.783 127 P CB 0.462 32.141 31.700 -0.035 0.000 0.898 128 G N -0.057 108.719 108.800 -0.041 0.000 2.480 128 G HA2 -0.114 3.849 3.960 0.004 0.000 0.193 128 G HA3 -0.114 3.838 3.960 -0.013 0.000 0.193 128 G C -0.698 174.215 174.900 0.021 0.000 1.004 128 G CA -0.499 44.598 45.100 -0.006 0.000 0.696 128 G HN 0.473 8.754 8.290 -0.015 0.000 0.478 129 G N 0.254 109.069 108.800 0.025 0.000 2.710 129 G HA2 -0.329 3.664 3.960 0.054 0.000 0.668 129 G HA3 -0.329 3.665 3.960 0.056 0.000 0.668 129 G C 0.153 175.110 174.900 0.095 0.000 1.320 129 G CA -0.510 44.623 45.100 0.055 0.000 0.860 129 G HN -0.783 7.501 8.290 -0.010 0.000 0.538 130 G N -1.036 107.828 108.800 0.108 0.000 2.418 130 G HA2 -0.387 3.698 3.960 0.208 0.000 0.217 130 G HA3 -0.387 3.681 3.960 0.179 0.000 0.217 130 G C 0.609 175.625 174.900 0.193 0.000 1.158 130 G CA 1.711 46.919 45.100 0.179 0.000 0.771 130 G HN 0.594 8.936 8.290 0.088 0.000 0.545 131 A N 1.300 124.190 122.820 0.116 0.000 1.883 131 A HA -0.296 4.063 4.320 0.065 0.000 0.217 131 A C 1.411 179.020 177.584 0.041 0.000 1.186 131 A CA 2.744 54.822 52.037 0.067 0.000 0.624 131 A CB -0.713 18.310 19.000 0.038 0.000 0.822 131 A HN 0.145 8.353 8.150 0.097 0.000 0.444 132 A N -1.625 121.225 122.820 0.050 0.000 1.933 132 A HA -0.291 4.015 4.320 -0.022 0.000 0.218 132 A C 1.509 179.106 177.584 0.020 0.000 1.175 132 A CA 2.325 54.371 52.037 0.015 0.000 0.628 132 A CB -0.686 18.322 19.000 0.012 0.000 0.814 132 A HN 0.009 8.195 8.150 0.060 0.000 0.444 133 Y N -0.263 120.030 120.300 -0.012 0.000 2.181 133 Y HA -0.421 4.127 4.550 -0.004 0.000 0.288 133 Y C 1.706 177.590 175.900 -0.026 0.000 1.146 133 Y CA 3.854 61.966 58.100 0.021 0.000 1.164 133 Y CB 0.491 39.020 38.460 0.116 0.000 0.982 133 Y HN -0.645 7.782 8.280 0.244 0.000 0.515 134 V N -3.676 116.296 119.914 0.096 0.000 2.427 134 V HA -0.487 3.465 4.120 -0.281 0.000 0.248 134 V C 1.650 177.466 176.094 -0.464 0.000 1.051 134 V CA 3.274 65.403 62.300 -0.285 0.000 1.048 134 V CB -0.983 30.607 31.823 -0.389 0.000 0.666 134 V HN -0.406 7.902 8.190 0.195 0.000 0.456 135 S N 2.036 117.565 115.700 -0.285 0.000 2.370 135 S HA -0.389 3.905 4.470 -0.292 0.000 0.226 135 S C 2.014 176.447 174.600 -0.279 0.000 1.033 135 S CA 4.533 62.576 58.200 -0.262 0.000 1.011 135 S CB -0.484 62.619 63.200 -0.161 0.000 0.852 135 S HN -0.550 7.653 8.310 -0.177 0.000 0.457 136 K N 1.585 121.808 120.400 -0.294 0.000 2.057 136 K HA -0.308 3.873 4.320 -0.231 0.000 0.207 136 K C 2.168 178.556 176.600 -0.352 0.000 1.049 136 K CA 3.148 59.253 56.287 -0.304 0.000 0.931 136 K CB -0.116 32.172 32.500 -0.353 0.000 0.714 136 K HN -0.782 7.215 8.250 -0.279 0.086 0.440 137 V N 0.245 119.885 119.914 -0.456 0.000 2.427 137 V HA -0.459 3.356 4.120 -0.509 0.000 0.248 137 V C 1.047 176.906 176.094 -0.391 0.000 1.051 137 V CA 3.709 65.712 62.300 -0.495 0.000 1.048 137 V CB -0.207 31.312 31.823 -0.507 0.000 0.666 137 V HN -0.411 7.479 8.190 -0.499 0.000 0.456 138 K N -0.898 119.277 120.400 -0.375 0.000 2.063 138 K HA -0.431 3.778 4.320 -0.184 0.000 0.208 138 K C 2.267 178.748 176.600 -0.198 0.000 1.048 138 K CA 3.911 60.039 56.287 -0.265 0.000 0.928 138 K CB -0.493 31.827 32.500 -0.301 0.000 0.713 138 K HN -0.302 7.668 8.250 -0.466 0.000 0.442 139 S N -1.528 114.054 115.700 -0.197 0.000 2.383 139 S HA -0.275 4.121 4.470 -0.123 0.000 0.227 139 S C 1.696 176.216 174.600 -0.134 0.000 1.026 139 S CA 2.798 60.911 58.200 -0.146 0.000 0.981 139 S CB -0.132 62.988 63.200 -0.134 0.000 0.818 139 S HN -0.688 7.485 8.310 -0.228 0.000 0.472 140 A N 1.271 123.990 122.820 -0.168 0.000 1.898 140 A HA -0.185 4.075 4.320 -0.101 0.000 0.216 140 A C 1.329 178.839 177.584 -0.125 0.000 1.181 140 A CA 2.384 54.336 52.037 -0.141 0.000 0.620 140 A CB 0.004 18.900 19.000 -0.174 0.000 0.819 140 A HN -0.491 7.445 8.150 -0.211 0.088 0.442 141 L N -4.820 116.304 121.223 -0.165 0.000 2.591 141 L HA -0.030 4.261 4.340 -0.081 0.000 0.228 141 L C -0.788 176.032 176.870 -0.083 0.000 1.133 141 L CA 0.001 54.769 54.840 -0.119 0.000 0.880 141 L CB 0.017 41.984 42.059 -0.153 0.000 1.033 141 L HN -0.253 7.848 8.230 -0.214 0.000 0.450 142 K N -5.382 114.964 120.400 -0.089 0.000 3.162 142 K HA -0.423 3.853 4.320 -0.075 0.000 0.268 142 K C -1.228 175.327 176.600 -0.075 0.000 1.062 142 K CA 0.458 56.702 56.287 -0.072 0.000 0.769 142 K CB -3.254 29.216 32.500 -0.050 0.000 1.274 142 K HN -0.472 7.534 8.250 -0.107 0.180 0.478 143 L N -0.406 120.760 121.223 -0.095 0.000 2.264 143 L HA 0.046 4.326 4.340 -0.100 0.000 0.289 143 L C -0.417 176.391 176.870 -0.105 0.000 1.044 143 L CA -0.961 53.812 54.840 -0.111 0.000 0.807 143 L CB -0.516 41.458 42.059 -0.141 0.000 1.192 143 L HN -0.178 7.987 8.230 -0.108 0.000 0.425 144 R N 0.000 120.450 120.500 -0.084 0.000 2.786 144 R HA 0.000 4.302 4.340 -0.064 0.000 0.208 144 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 144 R CB 0.000 30.269 30.300 -0.051 0.000 0.687 144 R HN 0.000 8.224 8.270 -0.077 0.000 0.535