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 1mm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNADEWMTTF RENIAQTWQQ PEHYDLYIPA ITWHARFAYD KEKTDRYNER DATA SEQUENCE PWGGGFGLSR WDEKGNWHGL YAMAFKDSWN KWEPIAGYGW ESTWRPLADE DATA SEQUENCE NFHLGLGFTA GVTARDNWNY IPLPVLLPLA SVGYGPVTFQ MTYIPGTYNN DATA SEQUENCE GNVYFAWMRF QFLEHHHHHH 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 M HA 0.000 4.496 4.480 0.027 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 N N 0.669 119.389 118.700 0.033 0.000 2.349 2 N HA 0.052 4.846 4.740 0.089 0.000 0.180 2 N C 0.917 176.500 175.510 0.122 0.000 1.024 2 N CA 1.503 54.587 53.050 0.056 0.000 0.869 2 N CB 0.048 38.518 38.487 -0.029 0.000 1.022 2 N HN 0.086 8.473 8.380 0.012 0.000 0.433 3 A N -0.759 122.103 122.820 0.070 0.000 2.070 3 A HA -0.179 4.242 4.320 0.167 0.000 0.220 3 A C 1.825 179.491 177.584 0.137 0.000 1.159 3 A CA 2.531 54.634 52.037 0.109 0.000 0.656 3 A CB -0.784 18.238 19.000 0.038 0.000 0.800 3 A HN 0.291 8.455 8.150 0.024 0.000 0.453 4 D N -2.553 117.909 120.400 0.103 0.000 2.106 4 D HA -0.158 4.523 4.640 0.068 0.000 0.203 4 D C 2.036 178.397 176.300 0.102 0.000 0.977 4 D CA 3.035 57.084 54.000 0.082 0.000 0.844 4 D CB -0.007 40.825 40.800 0.053 0.000 1.002 4 D HN 0.080 8.457 8.370 0.085 0.044 0.461 5 E N -0.175 120.099 120.200 0.122 0.000 2.208 5 E HA -0.205 4.192 4.350 0.078 0.000 0.193 5 E C 1.602 178.306 176.600 0.174 0.000 0.988 5 E CA 2.313 58.786 56.400 0.122 0.000 0.828 5 E CB 0.294 30.065 29.700 0.117 0.000 0.763 5 E HN -0.657 7.774 8.360 0.119 0.000 0.478 6 W N -0.404 120.920 121.300 0.040 0.000 2.476 6 W HA -0.149 4.563 4.660 0.086 0.000 0.281 6 W C 1.141 177.724 176.519 0.106 0.000 1.230 6 W CA 2.005 59.394 57.345 0.073 0.000 1.287 6 W CB 0.830 30.323 29.460 0.055 0.000 1.108 6 W HN 0.464 8.723 8.180 0.348 0.130 0.567 7 M N -0.813 118.891 119.600 0.173 0.000 2.117 7 M HA -0.366 4.174 4.480 0.100 0.000 0.262 7 M C 1.943 178.257 176.300 0.022 0.000 1.065 7 M CA 3.021 58.373 55.300 0.087 0.000 1.114 7 M CB -0.760 31.886 32.600 0.076 0.000 1.361 7 M HN -0.617 7.707 8.290 0.219 0.097 0.408 8 T N -3.161 111.394 114.554 0.001 0.000 2.803 8 T HA -0.298 4.042 4.350 -0.016 0.000 0.269 8 T C 1.611 176.261 174.700 -0.083 0.000 1.052 8 T CA 4.457 66.540 62.100 -0.028 0.000 1.136 8 T CB -1.022 67.835 68.868 -0.018 0.000 0.864 8 T HN -0.291 7.966 8.240 0.028 0.000 0.467 9 T N 4.115 118.567 114.554 -0.170 0.000 2.737 9 T HA -0.238 3.966 4.350 -0.243 0.000 0.265 9 T C 1.552 176.080 174.700 -0.286 0.000 1.038 9 T CA 3.856 65.773 62.100 -0.305 0.000 1.144 9 T CB -0.752 67.752 68.868 -0.607 0.000 0.866 9 T HN -0.798 7.205 8.240 -0.170 0.135 0.434 10 F N 2.002 121.743 119.950 -0.349 0.000 2.206 10 F HA -0.183 4.220 4.527 -0.207 0.000 0.298 10 F C 1.536 177.265 175.800 -0.119 0.000 1.090 10 F CA 3.693 61.567 58.000 -0.211 0.000 1.323 10 F CB 0.000 38.909 39.000 -0.151 0.000 1.028 10 F HN -0.767 7.514 8.300 -0.032 0.000 0.492 11 R N -1.683 118.858 120.500 0.069 0.000 2.127 11 R HA -0.430 3.933 4.340 0.039 0.000 0.238 11 R C 2.295 178.586 176.300 -0.016 0.000 1.134 11 R CA 3.286 59.398 56.100 0.021 0.000 0.975 11 R CB -0.536 29.764 30.300 0.000 0.000 0.865 11 R HN 0.551 8.752 8.270 0.063 0.107 0.447 12 E N -1.946 118.224 120.200 -0.050 0.000 2.152 12 E HA -0.216 4.115 4.350 -0.033 0.000 0.192 12 E C 2.050 178.616 176.600 -0.057 0.000 0.983 12 E CA 3.145 59.512 56.400 -0.055 0.000 0.818 12 E CB -0.320 29.333 29.700 -0.079 0.000 0.758 12 E HN -0.411 7.883 8.360 -0.068 0.025 0.467 13 N N 0.131 118.772 118.700 -0.098 0.000 2.171 13 N HA -0.161 4.521 4.740 -0.097 0.000 0.184 13 N C 2.254 177.758 175.510 -0.009 0.000 1.021 13 N CA 2.833 55.822 53.050 -0.102 0.000 0.854 13 N CB -0.418 37.931 38.487 -0.231 0.000 0.994 13 N HN -0.552 7.615 8.380 -0.127 0.137 0.426 14 I N -0.713 119.874 120.570 0.028 0.000 2.394 14 I HA -0.298 3.945 4.170 0.122 0.000 0.251 14 I C 1.778 177.966 176.117 0.119 0.000 1.136 14 I CA 1.898 63.253 61.300 0.090 0.000 1.425 14 I CB -1.615 36.431 38.000 0.077 0.000 1.079 14 I HN -0.016 8.203 8.210 0.015 0.000 0.425 15 A N -0.798 122.059 122.820 0.062 0.000 1.897 15 A HA -0.305 4.054 4.320 0.066 0.000 0.215 15 A C 2.021 179.692 177.584 0.146 0.000 1.181 15 A CA 3.068 55.151 52.037 0.075 0.000 0.620 15 A CB -0.845 18.165 19.000 0.016 0.000 0.821 15 A HN -0.400 7.744 8.150 0.026 0.022 0.443 16 Q N -1.185 118.677 119.800 0.103 0.000 2.046 16 Q HA -0.327 4.088 4.340 0.125 0.000 0.200 16 Q C 2.112 178.195 176.000 0.138 0.000 0.975 16 Q CA 3.221 59.089 55.803 0.108 0.000 0.836 16 Q CB -0.147 28.622 28.738 0.052 0.000 0.896 16 Q HN -0.548 7.759 8.270 0.062 0.000 0.428 17 T N 0.213 114.845 114.554 0.130 0.000 2.788 17 T HA -0.306 4.098 4.350 0.091 0.000 0.268 17 T C 1.110 175.919 174.700 0.183 0.000 1.044 17 T CA 3.744 65.923 62.100 0.130 0.000 1.139 17 T CB -0.187 68.751 68.868 0.117 0.000 0.867 17 T HN -0.429 7.875 8.240 0.106 0.000 0.454 18 W N -0.077 121.256 121.300 0.055 0.000 2.363 18 W HA -0.223 4.481 4.660 0.073 0.000 0.296 18 W C 0.588 177.173 176.519 0.110 0.000 1.212 18 W CA 2.696 60.085 57.345 0.074 0.000 1.260 18 W CB -0.099 29.396 29.460 0.058 0.000 1.131 18 W HN -0.596 7.800 8.180 0.384 0.015 0.530 19 Q N -4.393 115.576 119.800 0.283 0.000 2.269 19 Q HA -0.093 4.406 4.340 0.264 0.000 0.201 19 Q C -0.419 175.677 176.000 0.160 0.000 0.946 19 Q CA 1.095 57.039 55.803 0.235 0.000 0.877 19 Q CB 0.844 29.733 28.738 0.251 0.000 0.963 19 Q HN -0.812 7.530 8.270 0.305 0.111 0.472 20 Q N -3.985 115.893 119.800 0.129 0.000 3.244 20 Q HA -0.257 4.140 4.340 0.095 0.000 0.024 20 Q C -2.205 173.883 176.000 0.147 0.000 1.715 20 Q CA -0.155 55.714 55.803 0.110 0.000 0.237 20 Q CB -1.128 27.654 28.738 0.074 0.000 0.588 20 Q HN -0.428 7.799 8.270 0.139 0.125 0.322 21 P HA -0.054 4.468 4.420 0.170 0.000 0.276 21 P C -1.523 175.881 177.300 0.173 0.000 1.264 21 P CA 0.207 63.408 63.100 0.168 0.000 0.815 21 P CB 0.606 32.410 31.700 0.173 0.000 1.121 22 E N -2.809 117.492 120.200 0.167 0.000 3.935 22 E HA 0.138 4.560 4.350 0.121 0.000 0.226 22 E C -1.809 174.908 176.600 0.195 0.000 1.220 22 E CA -0.452 55.996 56.400 0.081 0.000 1.226 22 E CB 0.258 29.786 29.700 -0.287 0.000 1.237 22 E HN 0.265 8.752 8.360 0.210 0.000 0.417 23 H N -0.183 119.027 119.070 0.233 0.000 3.129 23 H HA 0.197 4.930 4.556 0.295 0.000 0.342 23 H C -2.129 173.471 175.328 0.453 0.000 1.092 23 H CA 0.602 56.833 56.048 0.305 0.000 1.310 23 H CB 2.989 32.913 29.762 0.269 0.000 1.932 23 H HN -0.300 8.202 8.280 0.369 0.000 0.507 24 Y N 5.891 126.389 120.300 0.329 0.000 2.363 24 Y HA 0.261 4.982 4.550 0.286 0.000 0.325 24 Y C -2.202 173.937 175.900 0.397 0.000 0.984 24 Y CA -1.557 56.733 58.100 0.317 0.000 1.248 24 Y CB 2.083 40.675 38.460 0.218 0.000 1.116 24 Y HN 0.729 9.284 8.280 0.460 0.000 0.470 25 D N 4.723 125.325 120.400 0.338 0.000 2.163 25 D HA 0.360 5.244 4.640 0.407 0.000 0.248 25 D C -1.575 174.881 176.300 0.260 0.000 1.035 25 D CA -0.349 53.877 54.000 0.377 0.000 0.872 25 D CB 3.344 44.481 40.800 0.561 0.000 1.183 25 D HN 0.070 8.572 8.370 0.220 0.000 0.445 26 L N 1.839 123.204 121.223 0.237 0.000 2.404 26 L HA 0.360 4.994 4.340 0.184 -0.184 0.272 26 L C -1.706 175.223 176.870 0.098 0.000 0.980 26 L CA -0.446 54.499 54.840 0.175 0.000 0.836 26 L CB 3.399 45.552 42.059 0.157 0.000 1.238 26 L HN -0.022 8.360 8.230 0.252 0.000 0.408 27 Y N 6.458 126.734 120.300 -0.040 0.000 2.452 27 Y HA 0.058 4.528 4.550 -0.133 0.000 0.348 27 Y C -0.749 175.100 175.900 -0.085 0.000 0.985 27 Y CA 0.320 58.340 58.100 -0.133 0.000 1.214 27 Y CB 0.755 39.057 38.460 -0.263 0.000 1.136 27 Y HN -0.221 8.069 8.280 0.212 0.118 0.523 28 I N 0.576 121.134 120.570 -0.021 0.000 2.509 28 I HA 0.595 4.835 4.170 0.116 0.000 0.293 28 I C -2.574 173.643 176.117 0.166 0.000 1.020 28 I CA -3.894 57.454 61.300 0.081 0.000 1.088 28 I CB 2.247 40.284 38.000 0.062 0.000 1.267 28 I HN 0.293 8.393 8.210 -0.184 0.000 0.430 29 P HA -0.050 4.834 4.420 0.774 0.000 0.267 29 P C -1.204 176.348 177.300 0.419 0.000 1.201 29 P CA -0.003 63.422 63.100 0.541 0.000 0.775 29 P CB 0.358 32.473 31.700 0.692 0.000 0.854 30 A N 2.105 125.211 122.820 0.478 0.000 2.310 30 A HA 0.057 4.544 4.320 0.279 0.000 0.300 30 A C -0.563 177.128 177.584 0.178 0.000 1.269 30 A CA -0.539 51.678 52.037 0.301 0.000 0.909 30 A CB -0.011 19.158 19.000 0.281 0.000 1.144 30 A HN 0.205 8.753 8.150 0.662 0.000 0.540 31 I N 0.919 121.544 120.570 0.092 0.000 3.067 31 I HA 0.584 4.742 4.170 -0.020 0.000 0.312 31 I C -1.350 174.744 176.117 -0.038 0.000 1.073 31 I CA -1.270 60.008 61.300 -0.038 0.000 1.016 31 I CB 2.594 40.459 38.000 -0.226 0.000 1.227 31 I HN 0.076 8.352 8.210 0.109 0.000 0.456 32 T N 0.372 114.856 114.554 -0.116 0.000 3.842 32 T HA 0.186 4.606 4.350 0.117 0.000 0.336 32 T C 0.005 174.712 174.700 0.012 0.000 0.900 32 T CA -0.559 61.546 62.100 0.008 0.000 1.022 32 T CB 1.191 70.056 68.868 -0.005 0.000 1.068 32 T HN -0.333 7.779 8.240 -0.213 0.000 0.464 33 W N 5.913 127.277 121.300 0.107 0.000 2.360 33 W HA -0.281 4.439 4.660 0.099 0.000 0.323 33 W C 1.479 178.105 176.519 0.178 0.000 1.181 33 W CA 1.361 58.765 57.345 0.098 0.000 1.261 33 W CB -0.329 29.140 29.460 0.016 0.000 1.195 33 W HN 0.220 8.634 8.180 0.390 0.000 0.454 34 H N -3.442 115.773 119.070 0.243 0.000 1.885 34 H HA -0.496 4.105 4.556 0.077 0.000 0.090 34 H C -0.274 175.116 175.328 0.103 0.000 0.597 34 H CA 1.299 57.417 56.048 0.117 0.000 1.852 34 H CB -0.511 29.302 29.762 0.085 0.000 2.184 34 H HN -0.296 8.229 8.280 0.407 0.000 0.953 35 A N -0.644 122.353 122.820 0.295 0.000 2.592 35 A HA -0.271 4.203 4.320 0.256 0.000 0.681 35 A C -0.439 177.264 177.584 0.198 0.000 0.230 35 A CA 0.598 52.783 52.037 0.248 0.000 0.108 35 A CB 0.188 19.349 19.000 0.268 0.000 3.942 35 A HN 0.139 8.466 8.150 0.331 0.022 0.546 36 R N -1.324 119.307 120.500 0.217 0.000 2.073 36 R HA -0.136 4.308 4.340 0.173 0.000 0.229 36 R C 0.179 176.649 176.300 0.284 0.000 1.120 36 R CA 1.317 57.542 56.100 0.208 0.000 0.967 36 R CB 0.515 30.925 30.300 0.184 0.000 0.862 36 R HN 0.288 8.700 8.270 0.238 0.000 0.436 37 F N -0.584 119.423 119.950 0.095 0.000 2.557 37 F HA 0.139 4.682 4.527 0.026 0.000 0.316 37 F C -1.694 174.119 175.800 0.022 0.000 1.141 37 F CA -1.309 56.727 58.000 0.060 0.000 0.922 37 F CB 2.270 41.318 39.000 0.080 0.000 1.194 37 F HN -0.675 7.838 8.300 0.355 0.000 0.443 38 A N 9.109 131.591 122.820 -0.564 0.000 2.594 38 A HA -0.175 3.814 4.320 -0.551 0.000 0.291 38 A C -0.941 176.356 177.584 -0.479 0.000 1.374 38 A CA 0.168 51.866 52.037 -0.565 0.000 1.025 38 A CB -1.142 17.540 19.000 -0.530 0.000 1.072 38 A HN 0.290 8.008 8.150 -0.719 0.000 0.555 39 Y N -0.338 119.906 120.300 -0.093 0.000 2.377 39 Y HA -0.013 4.560 4.550 0.038 0.000 0.330 39 Y C -0.302 175.570 175.900 -0.047 0.000 1.108 39 Y CA -1.620 56.479 58.100 -0.001 0.000 1.308 39 Y CB 0.668 39.178 38.460 0.082 0.000 1.216 39 Y HN -0.429 7.398 8.280 -0.754 0.000 0.518 40 D N 3.300 123.773 120.400 0.122 0.000 2.388 40 D HA 0.084 4.715 4.640 -0.014 0.000 0.254 40 D C -0.299 176.068 176.300 0.112 0.000 1.111 40 D CA -0.486 53.546 54.000 0.053 0.000 0.993 40 D CB 1.368 42.172 40.800 0.006 0.000 1.118 40 D HN 0.247 8.702 8.370 0.142 0.000 0.502 41 K N 0.802 121.239 120.400 0.061 0.000 2.376 41 K HA 0.194 4.560 4.320 0.077 0.000 0.257 41 K C -0.910 175.708 176.600 0.030 0.000 0.939 41 K CA -0.910 55.412 56.287 0.059 0.000 0.809 41 K CB 1.324 33.858 32.500 0.058 0.000 1.121 41 K HN 0.034 8.297 8.250 0.021 0.000 0.425 42 E N 2.865 123.083 120.200 0.029 0.000 2.301 42 E HA 0.011 4.368 4.350 0.013 0.000 0.275 42 E C 0.318 176.924 176.600 0.010 0.000 1.030 42 E CA -0.122 56.288 56.400 0.017 0.000 0.852 42 E CB 0.679 30.391 29.700 0.019 0.000 1.060 42 E HN 0.048 8.430 8.360 0.037 0.000 0.401 43 K N 1.971 122.372 120.400 0.002 0.000 0.828 43 K HA -0.351 3.964 4.320 -0.007 0.000 0.748 43 K C -1.657 174.938 176.600 -0.007 0.000 2.472 43 K CA 0.689 56.974 56.287 -0.003 0.000 1.651 43 K CB -0.073 32.427 32.500 -0.001 0.000 2.739 43 K HN 0.304 8.555 8.250 0.001 0.000 0.233 44 T N -0.260 114.286 114.554 -0.014 0.000 0.690 44 T HA -0.354 3.978 4.350 -0.030 0.000 0.758 44 T C -1.622 173.058 174.700 -0.033 0.000 0.990 44 T CA 0.696 62.783 62.100 -0.023 0.000 3.999 44 T CB 0.118 68.978 68.868 -0.013 0.000 2.259 44 T HN -0.009 8.222 8.240 -0.015 0.000 0.391 45 D N 3.497 123.867 120.400 -0.050 0.000 2.529 45 D HA 0.064 4.676 4.640 -0.047 0.000 0.273 45 D C 0.140 176.383 176.300 -0.096 0.000 1.197 45 D CA -0.394 53.571 54.000 -0.060 0.000 1.070 45 D CB 0.710 41.477 40.800 -0.056 0.000 1.134 45 D HN 0.091 8.429 8.370 -0.052 0.000 0.590 46 R N -2.938 117.502 120.500 -0.099 0.000 3.847 46 R HA -0.289 4.001 4.340 -0.083 0.000 0.489 46 R C -1.149 175.079 176.300 -0.120 0.000 0.241 46 R CA 0.844 56.850 56.100 -0.157 0.000 1.532 46 R CB -0.400 29.701 30.300 -0.333 0.000 1.049 46 R HN 0.036 8.264 8.270 -0.070 0.000 0.543 47 Y N -1.033 119.255 120.300 -0.022 0.000 2.300 47 Y HA 0.072 4.605 4.550 -0.030 0.000 0.328 47 Y C -0.565 175.343 175.900 0.013 0.000 1.270 47 Y CA -0.746 57.345 58.100 -0.014 0.000 1.352 47 Y CB 0.478 38.930 38.460 -0.014 0.000 1.286 47 Y HN 0.017 7.964 8.280 -0.555 0.000 0.536 48 N N -0.564 118.269 118.700 0.221 0.000 2.513 48 N HA -0.064 4.722 4.740 0.077 0.000 0.274 48 N C -0.228 175.432 175.510 0.250 0.000 1.189 48 N CA -0.713 52.437 53.050 0.165 0.000 0.975 48 N CB 0.742 39.325 38.487 0.159 0.000 1.157 48 N HN -0.133 8.390 8.380 0.240 0.000 0.465 49 E N -1.724 118.581 120.200 0.175 0.000 2.130 49 E HA 0.068 4.571 4.350 0.255 0.000 0.284 49 E C -0.367 176.349 176.600 0.193 0.000 1.018 49 E CA -0.322 56.194 56.400 0.192 0.000 0.817 49 E CB 0.141 29.920 29.700 0.130 0.000 1.078 49 E HN 0.138 8.569 8.360 0.118 0.000 0.396 50 R N 4.796 125.433 120.500 0.229 0.000 3.039 50 R HA 0.273 4.750 4.340 0.229 0.000 0.264 50 R C -2.589 173.910 176.300 0.332 0.000 1.708 50 R CA -2.141 54.123 56.100 0.273 0.000 1.134 50 R CB 1.016 31.512 30.300 0.328 0.000 1.386 50 R HN 0.121 8.531 8.270 0.233 0.000 0.477 51 P HA 0.001 4.549 4.420 0.214 0.000 0.257 51 P C -1.154 176.337 177.300 0.318 0.000 1.189 51 P CA -0.038 63.206 63.100 0.240 0.000 0.780 51 P CB 0.400 32.203 31.700 0.172 0.000 0.772 52 W N 3.842 125.206 121.300 0.107 0.000 2.728 52 W HA 0.021 4.773 4.660 0.155 0.000 0.270 52 W C 0.326 176.950 176.519 0.175 0.000 1.150 52 W CA 0.847 58.276 57.345 0.140 0.000 1.518 52 W CB 1.340 30.873 29.460 0.123 0.000 1.069 52 W HN -0.081 8.349 8.180 0.418 0.000 0.590 53 G N -4.573 104.427 108.800 0.333 0.000 2.278 53 G HA2 -0.076 3.942 3.960 0.096 0.000 0.265 53 G HA3 -0.076 3.989 3.960 0.174 0.000 0.265 53 G C -1.267 173.689 174.900 0.094 0.000 1.329 53 G CA -0.645 44.555 45.100 0.166 0.000 1.017 53 G HN -0.409 8.076 8.290 0.326 0.000 0.472 54 G N -1.234 107.544 108.800 -0.036 0.000 2.353 54 G HA2 -0.045 4.054 3.960 0.021 0.000 0.308 54 G HA3 -0.045 3.939 3.960 0.039 0.000 0.308 54 G C -2.582 172.301 174.900 -0.028 0.000 1.418 54 G CA 0.201 45.299 45.100 -0.004 0.000 0.966 54 G HN -0.356 7.815 8.290 -0.199 0.000 0.638 55 G N -2.361 106.474 108.800 0.059 0.000 2.642 55 G HA2 1.126 5.232 3.960 0.033 0.000 0.293 55 G HA3 1.126 5.026 3.960 -0.058 0.026 0.293 55 G C -2.265 172.780 174.900 0.242 0.000 1.341 55 G CA -1.219 43.917 45.100 0.061 0.000 0.916 55 G HN -0.371 7.971 8.290 0.086 0.000 0.474 56 F N -3.582 116.350 119.950 -0.030 0.000 2.608 56 F HA 0.990 5.704 4.527 -0.039 -0.210 0.309 56 F C -1.517 174.266 175.800 -0.028 0.000 1.103 56 F CA -2.727 55.233 58.000 -0.066 0.000 0.954 56 F CB 3.046 41.943 39.000 -0.173 0.000 1.267 56 F HN 0.543 8.419 8.300 -0.535 0.104 0.444 57 G N -0.289 108.543 108.800 0.052 0.000 2.570 57 G HA2 0.584 4.486 3.960 -0.096 0.000 0.310 57 G HA3 0.584 4.742 3.960 -0.020 -0.210 0.310 57 G C -3.244 171.662 174.900 0.009 0.000 1.266 57 G CA 0.380 45.467 45.100 -0.021 0.000 0.825 57 G HN 0.242 8.581 8.290 0.082 0.000 0.483 58 L N -2.403 118.797 121.223 -0.038 0.000 2.389 58 L HA 0.587 5.140 4.340 0.188 -0.100 0.249 58 L C -1.663 175.209 176.870 0.004 0.000 1.083 58 L CA -0.780 54.102 54.840 0.070 0.000 0.876 58 L CB 4.708 46.824 42.059 0.096 0.000 1.489 58 L HN 0.030 8.162 8.230 -0.162 0.000 0.412 59 S N -1.536 114.222 115.700 0.096 0.000 2.599 59 S HA 0.700 5.340 4.470 0.077 -0.123 0.294 59 S C -0.907 173.732 174.600 0.066 0.000 1.094 59 S CA -1.025 57.232 58.200 0.094 0.000 0.931 59 S CB 2.837 66.108 63.200 0.119 0.000 1.093 59 S HN 0.129 8.540 8.310 0.167 0.000 0.488 60 R N 1.724 122.249 120.500 0.042 0.000 2.673 60 R HA 0.419 4.698 4.340 -0.101 0.000 0.281 60 R C -1.729 174.422 176.300 -0.248 0.000 0.991 60 R CA -0.874 55.159 56.100 -0.113 0.000 0.896 60 R CB 3.656 33.862 30.300 -0.156 0.000 1.201 60 R HN -0.033 8.319 8.270 0.137 0.000 0.457 61 W N 0.749 121.830 121.300 -0.366 0.000 2.496 61 W HA 0.554 4.768 4.660 -0.743 0.000 0.327 61 W C -1.568 174.757 176.519 -0.322 0.000 1.086 61 W CA -2.252 54.793 57.345 -0.501 0.000 1.222 61 W CB 0.896 30.061 29.460 -0.491 0.000 1.304 61 W HN 0.190 7.987 8.180 -0.638 0.000 0.547 62 D N 2.856 123.183 120.400 -0.122 0.000 2.492 62 D HA 0.224 4.685 4.640 -0.297 0.000 0.248 62 D C 0.134 176.445 176.300 0.018 0.000 1.101 62 D CA -1.282 52.631 54.000 -0.145 0.000 0.840 62 D CB 3.149 43.858 40.800 -0.151 0.000 1.209 62 D HN -0.182 8.117 8.370 -0.119 0.000 0.524 63 E N 4.405 124.635 120.200 0.051 0.000 2.267 63 E HA -0.253 4.193 4.350 0.160 0.000 0.197 63 E C 0.347 176.963 176.600 0.027 0.000 0.998 63 E CA 2.012 58.470 56.400 0.096 0.000 0.830 63 E CB 0.129 29.884 29.700 0.091 0.000 0.751 63 E HN 0.286 8.620 8.360 -0.043 0.000 0.491 64 K N -1.609 118.783 120.400 -0.014 0.000 2.596 64 K HA -0.034 4.279 4.320 -0.011 0.000 0.211 64 K C -0.838 175.752 176.600 -0.017 0.000 1.046 64 K CA -0.700 55.573 56.287 -0.023 0.000 1.202 64 K CB -0.497 31.973 32.500 -0.050 0.000 0.925 64 K HN -0.308 7.867 8.250 -0.041 0.051 0.486 65 G N 0.006 108.806 108.800 0.000 0.000 2.324 65 G HA2 -0.439 3.534 3.960 0.021 0.000 0.292 65 G HA3 -0.439 3.523 3.960 0.003 0.000 0.292 65 G C -1.484 173.423 174.900 0.012 0.000 1.079 65 G CA 0.405 45.510 45.100 0.008 0.000 1.026 65 G HN -0.166 8.021 8.290 0.011 0.109 0.506 66 N N -0.805 117.910 118.700 0.026 0.000 2.295 66 N HA 0.205 5.015 4.740 0.117 0.000 0.293 66 N C -2.375 173.237 175.510 0.170 0.000 1.040 66 N CA -0.582 52.525 53.050 0.095 0.000 0.840 66 N CB 2.942 41.459 38.487 0.050 0.000 1.468 66 N HN -0.568 7.812 8.380 -0.001 0.000 0.478 67 W N 5.778 127.167 121.300 0.149 0.000 2.338 67 W HA 0.381 5.279 4.660 0.159 -0.143 0.315 67 W C -0.936 175.740 176.519 0.262 0.000 1.005 67 W CA -1.861 55.585 57.345 0.170 0.000 1.380 67 W CB 1.036 30.558 29.460 0.102 0.000 1.235 67 W HN 0.023 8.454 8.180 0.417 0.000 0.409 68 H N 8.417 127.651 119.070 0.273 0.000 2.722 68 H HA 0.316 5.209 4.556 0.280 -0.169 0.328 68 H C -0.054 175.400 175.328 0.210 0.000 1.067 68 H CA 0.932 57.114 56.048 0.224 0.000 1.447 68 H CB 1.050 30.870 29.762 0.096 0.000 1.469 68 H HN 0.005 8.488 8.280 0.338 0.000 0.544 69 G N 3.047 111.931 108.800 0.140 0.000 2.588 69 G HA2 0.420 4.334 3.960 -0.077 0.000 0.312 69 G HA3 0.420 4.480 3.960 0.166 0.000 0.312 69 G C -2.920 171.754 174.900 -0.375 0.000 1.257 69 G CA -0.760 44.314 45.100 -0.043 0.000 0.994 69 G HN 0.672 8.885 8.290 0.055 0.109 0.498 70 L N 6.785 127.577 121.223 -0.718 0.000 2.325 70 L HA 0.796 5.133 4.340 -0.296 -0.175 0.281 70 L C -2.085 174.262 176.870 -0.872 0.000 1.004 70 L CA -1.116 53.397 54.840 -0.544 0.000 0.823 70 L CB 2.462 44.382 42.059 -0.232 0.000 1.236 70 L HN -0.320 7.482 8.230 -0.714 0.000 0.415 71 Y N 2.868 123.133 120.300 -0.059 0.000 2.534 71 Y HA 0.176 4.644 4.550 -0.138 0.000 0.345 71 Y C -2.352 173.386 175.900 -0.270 0.000 1.031 71 Y CA -1.515 56.498 58.100 -0.145 0.000 1.022 71 Y CB 4.425 42.824 38.460 -0.102 0.000 1.292 71 Y HN 0.620 8.801 8.280 -0.164 0.000 0.459 72 A N 1.092 123.750 122.820 -0.271 0.000 2.363 72 A HA 0.739 5.048 4.320 -0.294 -0.165 0.296 72 A C -1.798 175.506 177.584 -0.467 0.000 1.237 72 A CA -1.513 50.268 52.037 -0.427 0.000 0.773 72 A CB 2.684 21.317 19.000 -0.611 0.000 1.153 72 A HN 0.562 8.426 8.150 -0.290 0.112 0.473 73 M N 5.109 124.488 119.600 -0.368 0.000 2.363 73 M HA 0.388 4.829 4.480 -0.308 -0.146 0.343 73 M C -2.031 174.037 176.300 -0.387 0.000 1.165 73 M CA -1.346 53.714 55.300 -0.400 0.000 1.046 73 M CB 3.956 36.226 32.600 -0.550 0.000 1.648 73 M HN -0.086 8.000 8.290 -0.340 0.000 0.452 74 A N 3.108 125.710 122.820 -0.364 0.000 2.371 74 A HA 0.437 4.807 4.320 -0.123 -0.124 0.311 74 A C -2.222 175.163 177.584 -0.330 0.000 1.068 74 A CA -1.681 50.237 52.037 -0.199 0.000 0.744 74 A CB 3.425 22.458 19.000 0.055 0.000 1.239 74 A HN 0.968 8.817 8.150 -0.323 0.107 0.435 75 F N 0.993 121.021 119.950 0.131 0.000 2.444 75 F HA 0.258 4.836 4.527 0.086 0.000 0.342 75 F C -0.845 175.059 175.800 0.173 0.000 1.121 75 F CA -1.280 56.783 58.000 0.105 0.000 0.997 75 F CB 3.695 42.724 39.000 0.048 0.000 1.130 75 F HN -0.129 8.286 8.300 0.191 0.000 0.454 76 K N 4.732 125.333 120.400 0.334 0.000 2.425 76 K HA 0.154 4.719 4.320 0.408 0.000 0.259 76 K C -0.914 175.813 176.600 0.212 0.000 0.978 76 K CA -1.385 55.085 56.287 0.304 0.000 0.883 76 K CB 1.434 34.064 32.500 0.216 0.000 1.110 76 K HN 0.324 8.757 8.250 0.306 0.000 0.436 77 D N 6.732 127.242 120.400 0.183 0.000 2.354 77 D HA 0.012 4.699 4.640 0.078 0.000 0.238 77 D C 0.726 177.117 176.300 0.153 0.000 1.250 77 D CA 0.681 54.753 54.000 0.120 0.000 0.911 77 D CB 0.621 41.474 40.800 0.088 0.000 1.163 77 D HN -0.107 8.386 8.370 0.205 0.000 0.456 78 S N -0.472 115.320 115.700 0.154 0.000 2.425 78 S HA -0.068 4.525 4.470 0.205 0.000 0.225 78 S C -0.019 174.820 174.600 0.397 0.000 1.024 78 S CA 2.001 60.330 58.200 0.215 0.000 0.951 78 S CB 0.825 64.117 63.200 0.153 0.000 0.796 78 S HN 0.395 8.775 8.310 0.116 0.000 0.498 79 W N -0.015 121.309 121.300 0.040 0.000 1.504 79 W HA 0.149 4.838 4.660 0.048 0.000 0.313 79 W C -2.249 174.288 176.519 0.030 0.000 0.936 79 W CA -0.421 56.947 57.345 0.038 0.000 1.471 79 W CB -0.481 28.995 29.460 0.027 0.000 1.627 79 W HN -0.055 8.293 8.180 0.280 0.000 0.408 80 N N 1.139 119.785 118.700 -0.091 0.000 2.731 80 N HA 0.130 4.730 4.740 -0.234 0.000 0.362 80 N C -1.847 173.588 175.510 -0.125 0.000 0.685 80 N CA 0.326 53.295 53.050 -0.136 0.000 1.685 80 N CB 1.616 40.080 38.487 -0.038 0.000 1.054 80 N HN -0.135 8.232 8.380 -0.020 0.000 1.731 81 K N -2.815 117.567 120.400 -0.031 0.000 2.931 81 K HA 0.173 4.506 4.320 0.022 0.000 0.292 81 K C -2.702 173.949 176.600 0.085 0.000 1.077 81 K CA -0.080 56.191 56.287 -0.026 0.000 0.829 81 K CB 1.959 34.365 32.500 -0.156 0.000 1.488 81 K HN -0.438 8.010 8.250 0.015 -0.189 0.358 82 W N 0.281 121.590 121.300 0.015 0.000 2.689 82 W HA 0.961 5.824 4.660 0.064 -0.164 0.340 82 W C -1.170 175.372 176.519 0.038 0.000 1.060 82 W CA -2.348 55.024 57.345 0.045 0.000 1.218 82 W CB 1.870 31.363 29.460 0.055 0.000 1.410 82 W HN 0.130 8.143 8.180 -0.278 0.000 0.528 83 E N 1.066 121.416 120.200 0.249 0.000 2.263 83 E HA 0.509 4.772 4.350 -0.145 0.000 0.268 83 E C -2.159 174.583 176.600 0.238 0.000 0.884 83 E CA -3.065 53.385 56.400 0.083 0.000 0.766 83 E CB 2.683 32.379 29.700 -0.006 0.000 1.196 83 E HN 0.136 8.717 8.360 0.368 0.000 0.416 84 P HA 0.107 4.629 4.420 0.169 0.000 0.276 84 P C -1.308 176.016 177.300 0.039 0.000 1.261 84 P CA -0.445 62.764 63.100 0.182 0.000 0.800 84 P CB 1.245 33.097 31.700 0.254 0.000 1.066 85 I N -3.517 117.028 120.570 -0.042 0.000 2.610 85 I HA 0.219 4.358 4.170 -0.052 0.000 0.289 85 I C -1.858 174.185 176.117 -0.123 0.000 1.163 85 I CA -0.767 60.488 61.300 -0.075 0.000 1.044 85 I CB 3.662 41.620 38.000 -0.071 0.000 1.251 85 I HN -0.306 7.857 8.210 -0.077 0.000 0.424 86 A N 5.300 128.068 122.820 -0.087 0.000 2.312 86 A HA 0.537 4.779 4.320 -0.129 0.000 0.328 86 A C -1.704 175.866 177.584 -0.023 0.000 1.158 86 A CA -1.884 50.108 52.037 -0.075 0.000 0.821 86 A CB 2.634 21.606 19.000 -0.047 0.000 1.170 86 A HN 0.179 8.290 8.150 -0.065 0.000 0.490 87 G N -0.597 108.208 108.800 0.008 0.000 2.766 87 G HA2 0.804 4.903 3.960 0.046 0.000 0.297 87 G HA3 0.804 4.732 3.960 -0.054 0.000 0.297 87 G C -3.162 171.810 174.900 0.119 0.000 1.431 87 G CA 0.395 45.516 45.100 0.034 0.000 1.042 87 G HN -0.304 7.971 8.290 -0.025 0.000 0.542 88 Y N -0.634 119.586 120.300 -0.133 0.000 2.544 88 Y HA 1.108 5.788 4.550 -0.174 -0.235 0.342 88 Y C -1.902 173.872 175.900 -0.209 0.000 1.062 88 Y CA -3.402 54.602 58.100 -0.160 0.000 1.023 88 Y CB 2.796 41.176 38.460 -0.134 0.000 1.308 88 Y HN 0.437 8.481 8.280 -0.233 0.096 0.457 89 G N -0.687 107.968 108.800 -0.241 0.000 2.490 89 G HA2 0.557 4.127 3.960 -0.650 0.000 0.308 89 G HA3 0.557 4.371 3.960 -0.450 -0.124 0.308 89 G C -3.081 171.643 174.900 -0.293 0.000 1.286 89 G CA 0.462 45.294 45.100 -0.447 0.000 0.825 89 G HN -0.057 8.161 8.290 -0.120 0.000 0.479 90 W N -3.236 118.005 121.300 -0.098 0.000 2.936 90 W HA 0.850 5.662 4.660 -0.016 -0.161 0.338 90 W C -2.659 173.912 176.519 0.087 0.000 1.121 90 W CA -2.946 54.388 57.345 -0.019 0.000 1.209 90 W CB 2.445 31.901 29.460 -0.006 0.000 1.420 90 W HN 0.165 7.836 8.180 -0.847 0.000 0.516 91 E N -0.189 120.261 120.200 0.418 0.000 2.392 91 E HA 0.315 4.960 4.350 0.306 -0.112 0.279 91 E C -1.662 175.040 176.600 0.171 0.000 0.964 91 E CA -0.644 55.914 56.400 0.263 0.000 0.777 91 E CB 5.447 35.230 29.700 0.138 0.000 1.249 91 E HN 0.292 8.921 8.360 0.449 0.000 0.449 92 S N 2.478 118.166 115.700 -0.021 0.000 2.438 92 S HA 0.331 4.748 4.470 -0.088 0.000 0.316 92 S C -1.134 173.217 174.600 -0.415 0.000 1.084 92 S CA -0.495 57.546 58.200 -0.265 0.000 1.107 92 S CB 1.525 64.370 63.200 -0.592 0.000 0.981 92 S HN 0.377 8.679 8.310 -0.013 0.000 0.466 93 T N 8.563 122.930 114.554 -0.312 0.000 2.749 93 T HA 0.022 4.181 4.350 -0.318 0.000 0.295 93 T C -0.963 173.518 174.700 -0.365 0.000 0.936 93 T CA 0.282 62.164 62.100 -0.363 0.000 1.060 93 T CB 0.673 69.244 68.868 -0.495 0.000 0.904 93 T HN 0.306 8.483 8.240 -0.105 0.000 0.500 94 W N 6.805 127.965 121.300 -0.232 0.000 2.429 94 W HA 0.227 4.819 4.660 -0.113 0.000 0.314 94 W C -1.560 174.761 176.519 -0.330 0.000 1.062 94 W CA -1.113 56.120 57.345 -0.186 0.000 1.211 94 W CB 2.075 31.483 29.460 -0.086 0.000 1.305 94 W HN 0.704 8.733 8.180 -0.078 0.104 0.476 95 R N 5.383 125.890 120.500 0.013 0.000 2.460 95 R HA 0.410 4.684 4.340 -0.110 0.000 0.303 95 R C -1.709 174.657 176.300 0.111 0.000 0.968 95 R CA -2.330 53.766 56.100 -0.008 0.000 0.889 95 R CB 1.987 32.342 30.300 0.092 0.000 1.123 95 R HN 0.402 8.758 8.270 0.144 0.000 0.455 96 P HA 0.080 4.550 4.420 0.082 0.000 0.275 96 P C -1.475 175.878 177.300 0.089 0.000 1.266 96 P CA -0.745 62.419 63.100 0.106 0.000 0.793 96 P CB 0.902 32.678 31.700 0.127 0.000 1.074 97 L N 0.299 121.560 121.223 0.063 0.000 2.475 97 L HA 0.018 4.394 4.340 0.060 0.000 0.253 97 L C -0.702 176.195 176.870 0.045 0.000 1.137 97 L CA 0.212 55.083 54.840 0.052 0.000 1.058 97 L CB -1.150 40.931 42.059 0.037 0.000 1.382 97 L HN 0.203 8.465 8.230 0.053 0.000 0.416 98 A N 2.587 125.438 122.820 0.052 0.000 3.088 98 A HA 0.030 4.370 4.320 0.033 0.000 0.163 98 A C -1.368 176.241 177.584 0.043 0.000 1.387 98 A CA 0.767 52.828 52.037 0.041 0.000 1.739 98 A CB 0.877 19.898 19.000 0.035 0.000 1.635 98 A HN -0.161 8.028 8.150 0.064 0.000 0.721 99 D N -1.122 119.310 120.400 0.053 0.000 2.665 99 D HA 0.166 4.831 4.640 0.043 0.000 0.287 99 D C -1.486 174.848 176.300 0.057 0.000 1.266 99 D CA -0.497 53.530 54.000 0.045 0.000 0.830 99 D CB 3.123 43.940 40.800 0.028 0.000 1.356 99 D HN -0.309 8.099 8.370 0.063 0.000 0.437 100 E N -0.165 120.050 120.200 0.025 0.000 2.280 100 E HA 0.007 4.377 4.350 0.034 0.000 0.279 100 E C -0.983 175.571 176.600 -0.077 0.000 1.325 100 E CA -0.343 56.041 56.400 -0.026 0.000 1.486 100 E CB -1.213 28.442 29.700 -0.075 0.000 1.466 100 E HN 0.289 8.658 8.360 0.014 0.000 0.473 101 N N -1.078 117.609 118.700 -0.021 0.000 2.482 101 N HA 0.165 4.870 4.740 -0.059 0.000 0.179 101 N C -1.389 174.074 175.510 -0.079 0.000 1.039 101 N CA 1.179 54.204 53.050 -0.042 0.000 0.884 101 N CB 1.649 40.131 38.487 -0.009 0.000 1.113 101 N HN -0.512 7.823 8.380 0.032 0.063 0.440 102 F N -0.239 119.606 119.950 -0.175 0.000 2.507 102 F HA 0.537 5.006 4.527 -0.364 -0.160 0.328 102 F C -1.969 173.870 175.800 0.065 0.000 1.136 102 F CA -1.263 56.617 58.000 -0.199 0.000 0.930 102 F CB 2.129 40.994 39.000 -0.225 0.000 1.166 102 F HN -0.467 7.912 8.300 0.133 0.000 0.436 103 H N 7.089 125.759 119.070 -0.666 0.000 2.492 103 H HA 0.405 4.810 4.556 -0.252 0.000 0.345 103 H C -1.472 173.493 175.328 -0.606 0.000 1.136 103 H CA -1.558 54.221 56.048 -0.449 0.000 1.202 103 H CB 3.759 33.359 29.762 -0.269 0.000 1.524 103 H HN 0.059 7.983 8.280 -0.594 0.000 0.506 104 L N 4.111 125.181 121.223 -0.254 0.000 2.438 104 L HA 0.539 4.916 4.340 -0.179 -0.145 0.270 104 L C -2.130 174.766 176.870 0.043 0.000 0.972 104 L CA -0.653 54.117 54.840 -0.116 0.000 0.831 104 L CB 4.293 46.361 42.059 0.014 0.000 1.273 104 L HN -0.104 7.997 8.230 -0.214 0.000 0.405 105 G N 3.201 112.028 108.800 0.044 0.000 2.733 105 G HA2 0.854 4.993 3.960 0.116 0.000 0.288 105 G HA3 0.854 4.780 3.960 -0.055 0.001 0.288 105 G C -2.596 172.369 174.900 0.109 0.000 1.373 105 G CA -0.984 44.148 45.100 0.053 0.000 0.895 105 G HN 0.571 8.872 8.290 0.018 0.000 0.479 106 L N -1.126 120.153 121.223 0.093 0.000 2.653 106 L HA 0.548 5.079 4.340 0.092 -0.137 0.257 106 L C -1.952 174.995 176.870 0.129 0.000 0.969 106 L CA -0.093 54.820 54.840 0.121 0.000 0.869 106 L CB 4.272 46.449 42.059 0.197 0.000 1.439 106 L HN -0.249 7.985 8.230 0.007 0.000 0.414 107 G N -0.195 108.676 108.800 0.118 0.000 2.335 107 G HA2 0.439 4.659 3.960 0.433 0.000 0.291 107 G HA3 0.439 4.746 3.960 0.302 -0.165 0.291 107 G C -2.956 171.975 174.900 0.052 0.000 1.261 107 G CA 0.949 46.201 45.100 0.253 0.000 0.871 107 G HN -0.229 8.083 8.290 0.036 0.000 0.491 108 F N -1.248 118.619 119.950 -0.139 0.000 2.522 108 F HA 0.419 4.850 4.527 -0.160 0.000 0.324 108 F C -1.426 174.062 175.800 -0.519 0.000 1.077 108 F CA -1.147 56.649 58.000 -0.339 0.000 0.944 108 F CB 4.425 43.169 39.000 -0.427 0.000 1.175 108 F HN -0.307 8.101 8.300 0.180 0.000 0.468 109 T N -0.800 113.618 114.554 -0.227 0.000 2.886 109 T HA 0.327 4.460 4.350 -0.362 0.000 0.292 109 T C -2.091 172.434 174.700 -0.291 0.000 1.012 109 T CA -1.410 60.532 62.100 -0.265 0.000 0.982 109 T CB 2.294 71.088 68.868 -0.123 0.000 1.018 109 T HN 0.376 8.517 8.240 -0.165 0.000 0.451 110 A N 3.350 125.907 122.820 -0.438 0.000 2.340 110 A HA 1.068 5.396 4.320 -0.310 -0.195 0.331 110 A C -1.508 175.863 177.584 -0.355 0.000 1.140 110 A CA -2.630 49.129 52.037 -0.463 0.000 0.801 110 A CB 3.208 21.744 19.000 -0.773 0.000 1.234 110 A HN 0.671 8.395 8.150 -0.517 0.115 0.469 111 G N -1.125 107.546 108.800 -0.215 0.000 2.682 111 G HA2 0.847 4.888 3.960 -0.088 0.000 0.300 111 G HA3 0.847 4.744 3.960 -0.104 0.000 0.300 111 G C -2.840 172.025 174.900 -0.058 0.000 1.391 111 G CA -0.417 44.615 45.100 -0.113 0.000 0.990 111 G HN 0.598 8.664 8.290 -0.196 0.106 0.501 112 V N -1.971 117.934 119.914 -0.014 0.000 2.444 112 V HA 0.674 4.964 4.120 -0.023 -0.183 0.294 112 V C -1.092 174.977 176.094 -0.041 0.000 1.022 112 V CA -2.703 59.590 62.300 -0.012 0.000 0.850 112 V CB 2.099 33.939 31.823 0.029 0.000 0.992 112 V HN 0.820 8.899 8.190 -0.004 0.109 0.426 113 T N 8.362 122.885 114.554 -0.052 0.000 2.770 113 T HA 0.302 4.618 4.350 -0.058 0.000 0.283 113 T C -1.321 173.327 174.700 -0.086 0.000 0.988 113 T CA -0.477 61.587 62.100 -0.061 0.000 0.957 113 T CB 1.133 69.972 68.868 -0.048 0.000 0.930 113 T HN -0.265 7.946 8.240 -0.048 0.000 0.443 114 A N 6.510 129.262 122.820 -0.114 0.000 2.454 114 A HA 0.345 4.580 4.320 -0.141 0.000 0.302 114 A C -1.425 176.058 177.584 -0.168 0.000 1.079 114 A CA -0.722 51.219 52.037 -0.161 0.000 0.731 114 A CB 2.457 21.310 19.000 -0.245 0.000 1.299 114 A HN 0.286 8.374 8.150 -0.104 0.000 0.413 115 R N -0.074 120.318 120.500 -0.180 0.000 2.906 115 R HA 0.257 4.487 4.340 -0.182 0.000 0.258 115 R C -1.582 174.612 176.300 -0.176 0.000 1.156 115 R CA -1.403 54.590 56.100 -0.179 0.000 0.996 115 R CB 0.585 30.786 30.300 -0.164 0.000 1.259 115 R HN 0.176 8.341 8.270 -0.176 0.000 0.462 116 D N -1.353 118.952 120.400 -0.158 0.000 4.136 116 D HA -0.301 4.275 4.640 -0.107 0.000 0.291 116 D C -0.685 175.592 176.300 -0.038 0.000 2.238 116 D CA 0.959 54.893 54.000 -0.109 0.000 1.141 116 D CB 0.369 41.087 40.800 -0.137 0.000 1.027 116 D HN 0.155 8.423 8.370 -0.171 0.000 1.223 117 N N -1.172 117.555 118.700 0.045 0.000 2.229 117 N HA -0.129 4.726 4.740 0.192 0.000 0.242 117 N C 0.116 175.730 175.510 0.173 0.000 1.327 117 N CA 0.567 53.707 53.050 0.149 0.000 0.896 117 N CB 0.417 38.993 38.487 0.148 0.000 1.129 117 N HN -0.087 8.316 8.380 0.039 0.000 0.490 118 W N 0.224 121.541 121.300 0.028 0.000 2.226 118 W HA 0.051 4.731 4.660 0.034 0.000 0.379 118 W C -0.703 175.834 176.519 0.030 0.000 0.923 118 W CA 0.821 58.183 57.345 0.029 0.000 1.524 118 W CB -1.872 27.598 29.460 0.015 0.000 1.552 118 W HN 0.421 8.877 8.180 0.460 0.000 0.337 119 N N 0.154 118.940 118.700 0.142 0.000 2.329 119 N HA -0.033 4.749 4.740 0.069 0.000 0.303 119 N C -0.365 175.136 175.510 -0.015 0.000 0.752 119 N CA 0.236 53.323 53.050 0.062 0.000 0.890 119 N CB 1.387 39.892 38.487 0.030 0.000 1.999 119 N HN -0.315 8.120 8.380 0.091 0.000 1.182 120 Y N 0.536 120.810 120.300 -0.043 0.000 2.245 120 Y HA -0.173 4.354 4.550 -0.039 0.000 0.355 120 Y C 0.129 175.980 175.900 -0.082 0.000 1.278 120 Y CA 0.887 58.952 58.100 -0.058 0.000 1.593 120 Y CB 0.789 39.208 38.460 -0.068 0.000 1.393 120 Y HN -0.182 8.277 8.280 0.299 0.000 0.662 121 I N -2.994 117.650 120.570 0.124 0.000 2.498 121 I HA 0.363 4.524 4.170 -0.015 0.000 0.301 121 I C -1.082 175.033 176.117 -0.004 0.000 0.984 121 I CA -2.658 58.656 61.300 0.024 0.000 1.204 121 I CB -0.136 37.876 38.000 0.019 0.000 1.362 121 I HN -0.192 8.155 8.210 0.228 0.000 0.471 122 P HA 0.130 4.588 4.420 -0.087 -0.089 0.302 122 P C -1.673 175.602 177.300 -0.043 0.000 1.301 122 P CA -0.787 62.272 63.100 -0.068 0.000 0.745 122 P CB 0.898 32.545 31.700 -0.087 0.000 1.331 123 L N -1.266 119.929 121.223 -0.047 0.000 2.417 123 L HA 0.452 4.774 4.340 -0.030 0.000 0.259 123 L C -1.816 175.034 176.870 -0.035 0.000 1.023 123 L CA -2.598 52.219 54.840 -0.038 0.000 0.901 123 L CB 0.708 42.739 42.059 -0.046 0.000 1.227 123 L HN -0.199 7.974 8.230 -0.056 0.023 0.454 124 P HA 0.455 5.013 4.420 -0.026 -0.153 0.271 124 P C -1.491 175.783 177.300 -0.043 0.000 1.218 124 P CA -0.619 62.464 63.100 -0.027 0.000 0.780 124 P CB 0.748 32.441 31.700 -0.011 0.000 0.901 125 V N -1.966 117.908 119.914 -0.066 0.000 2.969 125 V HA 0.336 4.427 4.120 -0.049 0.000 0.304 125 V C -2.190 173.848 176.094 -0.094 0.000 1.192 125 V CA -1.419 60.841 62.300 -0.067 0.000 0.962 125 V CB 3.359 35.145 31.823 -0.062 0.000 1.045 125 V HN 0.220 8.360 8.190 -0.083 0.000 0.428 126 L N 5.087 126.273 121.223 -0.062 0.000 2.372 126 L HA 0.679 5.120 4.340 -0.111 -0.168 0.274 126 L C -0.740 176.129 176.870 -0.001 0.000 0.988 126 L CA -0.371 54.438 54.840 -0.051 0.000 0.833 126 L CB 1.725 43.771 42.059 -0.022 0.000 1.236 126 L HN 0.218 8.425 8.230 -0.038 0.000 0.410 127 L N 3.242 124.444 121.223 -0.035 0.000 2.409 127 L HA 0.666 4.993 4.340 -0.022 0.000 0.262 127 L C -2.411 174.373 176.870 -0.144 0.000 0.992 127 L CA -3.070 51.738 54.840 -0.054 0.000 0.817 127 L CB 4.003 46.028 42.059 -0.057 0.000 1.350 127 L HN 0.563 8.749 8.230 -0.073 0.000 0.411 128 P HA 0.193 4.305 4.420 -0.719 -0.123 0.275 128 P C -1.623 175.594 177.300 -0.139 0.000 1.228 128 P CA -0.418 62.441 63.100 -0.401 0.000 0.786 128 P CB 0.656 32.133 31.700 -0.371 0.000 0.927 129 L N 1.608 122.758 121.223 -0.121 0.000 2.424 129 L HA 0.634 5.142 4.340 0.078 -0.122 0.258 129 L C -2.667 174.232 176.870 0.049 0.000 0.995 129 L CA -1.125 53.729 54.840 0.025 0.000 0.821 129 L CB 5.178 47.274 42.059 0.061 0.000 1.383 129 L HN -0.070 8.030 8.230 -0.215 0.000 0.410 130 A N 0.184 123.072 122.820 0.114 0.000 2.365 130 A HA 0.521 4.981 4.320 0.087 -0.088 0.318 130 A C -2.440 175.213 177.584 0.115 0.000 1.091 130 A CA -1.712 50.393 52.037 0.113 0.000 0.763 130 A CB 3.254 22.338 19.000 0.140 0.000 1.248 130 A HN 0.915 9.052 8.150 0.155 0.106 0.442 131 S N 0.802 116.544 115.700 0.070 0.000 2.489 131 S HA 0.275 4.786 4.470 0.068 0.000 0.291 131 S C -1.087 173.519 174.600 0.010 0.000 1.151 131 S CA -1.655 56.565 58.200 0.035 0.000 1.082 131 S CB 1.309 64.487 63.200 -0.037 0.000 1.019 131 S HN -0.130 8.093 8.310 0.059 0.123 0.492 132 V N 7.410 127.344 119.914 0.034 0.000 2.524 132 V HA 0.432 4.682 4.120 -0.158 -0.225 0.297 132 V C -1.590 174.524 176.094 0.032 0.000 1.035 132 V CA -2.048 60.245 62.300 -0.010 0.000 0.867 132 V CB 2.998 34.884 31.823 0.106 0.000 1.004 132 V HN 0.548 8.780 8.190 0.070 0.000 0.426 133 G N 6.311 115.064 108.800 -0.078 0.000 2.356 133 G HA2 0.405 4.357 3.960 -0.013 0.000 0.312 133 G HA3 0.405 4.297 3.960 -0.113 0.000 0.312 133 G C -2.419 172.465 174.900 -0.027 0.000 1.096 133 G CA -1.179 43.888 45.100 -0.054 0.000 0.950 133 G HN -0.002 8.064 8.290 -0.181 0.116 0.428 134 Y N 8.729 129.074 120.300 0.075 0.000 2.326 134 Y HA 0.429 5.072 4.550 0.155 0.000 0.331 134 Y C -0.062 175.892 175.900 0.091 0.000 0.962 134 Y CA -1.662 56.536 58.100 0.162 0.000 1.167 134 Y CB 2.248 40.900 38.460 0.320 0.000 1.148 134 Y HN -0.529 7.903 8.280 0.253 0.000 0.463 135 G N 8.583 117.538 108.800 0.259 0.000 2.578 135 G HA2 -0.409 3.611 3.960 0.100 0.000 0.275 135 G HA3 -0.409 3.674 3.960 0.204 0.000 0.275 135 G C -2.074 172.833 174.900 0.011 0.000 1.271 135 G CA 0.082 45.270 45.100 0.147 0.000 0.941 135 G HN -0.133 8.248 8.290 0.152 0.000 0.564 136 P HA -0.007 4.318 4.420 -0.158 0.000 0.237 136 P C -1.293 175.848 177.300 -0.266 0.000 1.178 136 P CA 0.489 63.502 63.100 -0.144 0.000 0.766 136 P CB 0.235 31.865 31.700 -0.115 0.000 0.876 137 V N -1.159 118.642 119.914 -0.189 0.000 2.769 137 V HA 0.227 4.082 4.120 -0.440 0.000 0.312 137 V C -1.297 174.592 176.094 -0.342 0.000 1.058 137 V CA -1.527 60.578 62.300 -0.326 0.000 0.952 137 V CB 2.168 33.803 31.823 -0.312 0.000 1.019 137 V HN -0.768 7.312 8.190 -0.062 0.073 0.445 138 T N 4.193 118.458 114.554 -0.482 0.000 2.856 138 T HA 0.398 4.635 4.350 -0.188 0.000 0.283 138 T C -1.561 172.795 174.700 -0.573 0.000 1.008 138 T CA -0.525 61.357 62.100 -0.363 0.000 0.997 138 T CB 2.036 70.765 68.868 -0.232 0.000 0.992 138 T HN 0.193 8.127 8.240 -0.510 0.000 0.454 139 F N 3.047 122.998 119.950 0.001 0.000 2.529 139 F HA 0.663 5.381 4.527 0.016 -0.182 0.320 139 F C -1.767 174.064 175.800 0.050 0.000 1.118 139 F CA -1.727 56.293 58.000 0.032 0.000 0.915 139 F CB 3.822 42.864 39.000 0.071 0.000 1.161 139 F HN 0.976 9.341 8.300 0.109 0.000 0.445 140 Q N 2.203 122.168 119.800 0.274 0.000 2.309 140 Q HA 0.675 5.313 4.340 0.214 -0.169 0.270 140 Q C -0.772 175.435 176.000 0.345 0.000 1.023 140 Q CA -1.250 54.713 55.803 0.267 0.000 0.758 140 Q CB 3.655 32.547 28.738 0.256 0.000 1.247 140 Q HN 0.104 8.553 8.270 0.298 0.000 0.455 141 M N 5.213 124.979 119.600 0.276 0.000 2.277 141 M HA 0.371 5.161 4.480 0.260 -0.154 0.350 141 M C -0.365 176.091 176.300 0.261 0.000 1.180 141 M CA -1.075 54.386 55.300 0.269 0.000 1.103 141 M CB 2.027 34.789 32.600 0.270 0.000 1.577 141 M HN 0.279 8.711 8.290 0.236 0.000 0.459 142 T N 0.565 115.257 114.554 0.230 0.000 2.770 142 T HA 0.358 4.804 4.350 0.159 0.000 0.283 142 T C -1.251 173.496 174.700 0.079 0.000 0.988 142 T CA -1.265 60.928 62.100 0.155 0.000 0.957 142 T CB 1.459 70.401 68.868 0.124 0.000 0.930 142 T HN 0.062 8.334 8.240 0.225 0.103 0.443 143 Y N 8.249 128.488 120.300 -0.101 0.000 2.387 143 Y HA 0.296 4.643 4.550 -0.339 0.000 0.336 143 Y C -1.785 174.004 175.900 -0.185 0.000 1.067 143 Y CA -1.593 56.365 58.100 -0.236 0.000 1.114 143 Y CB 3.177 41.475 38.460 -0.269 0.000 1.208 143 Y HN 0.186 8.543 8.280 0.128 0.000 0.458 144 I N 5.824 125.904 120.570 -0.817 0.000 2.560 144 I HA 0.274 4.295 4.170 -0.249 0.000 0.278 144 I C -2.485 173.281 176.117 -0.585 0.000 1.089 144 I CA -3.210 57.800 61.300 -0.483 0.000 1.086 144 I CB 1.837 39.657 38.000 -0.299 0.000 1.202 144 I HN 0.380 7.757 8.210 -1.388 0.000 0.471 145 P HA 0.030 4.346 4.420 -0.173 0.000 0.274 145 P C -0.622 176.650 177.300 -0.045 0.000 1.231 145 P CA -0.553 62.488 63.100 -0.099 0.000 0.790 145 P CB 0.485 32.272 31.700 0.145 0.000 0.951 146 G N 0.102 108.874 108.800 -0.046 0.000 2.343 146 G HA2 -0.137 3.745 3.960 -0.130 0.000 0.298 146 G HA3 -0.137 3.858 3.960 0.059 0.000 0.298 146 G C -2.414 172.357 174.900 -0.214 0.000 1.644 146 G CA -0.311 44.736 45.100 -0.089 0.000 0.958 146 G HN -0.196 8.066 8.290 -0.047 0.000 0.702 147 T N 3.505 117.764 114.554 -0.493 0.000 2.910 147 T HA 0.490 4.713 4.350 -0.210 0.000 0.323 147 T C -1.139 173.171 174.700 -0.650 0.000 1.091 147 T CA -0.445 61.410 62.100 -0.409 0.000 0.960 147 T CB 0.249 68.950 68.868 -0.278 0.000 1.024 147 T HN 0.006 7.881 8.240 -0.609 0.000 0.509 148 Y N 5.925 126.208 120.300 -0.028 0.000 3.312 148 Y HA 0.006 4.543 4.550 -0.022 0.000 0.180 148 Y C 0.620 176.506 175.900 -0.023 0.000 0.891 148 Y CA 0.851 58.934 58.100 -0.027 0.000 1.762 148 Y CB 0.738 39.176 38.460 -0.037 0.000 1.441 148 Y HN 0.256 8.519 8.280 -0.028 0.000 0.362 149 N N -1.151 117.645 118.700 0.159 0.000 2.820 149 N HA 0.061 4.839 4.740 0.062 0.000 0.236 149 N C 0.524 176.060 175.510 0.043 0.000 1.023 149 N CA 0.606 53.701 53.050 0.074 0.000 1.062 149 N CB 0.309 38.828 38.487 0.054 0.000 1.582 149 N HN 0.013 8.516 8.380 0.205 0.000 0.485 150 N N -1.578 117.145 118.700 0.039 0.000 2.591 150 N HA 0.074 4.829 4.740 0.024 0.000 0.200 150 N C -0.404 175.115 175.510 0.014 0.000 1.040 150 N CA 1.409 54.473 53.050 0.024 0.000 0.911 150 N CB 0.930 39.429 38.487 0.019 0.000 1.259 150 N HN -0.024 8.386 8.380 0.050 0.000 0.438 151 G N -0.442 108.357 108.800 -0.003 0.000 2.198 151 G HA2 -0.281 3.775 3.960 -0.054 0.000 0.260 151 G HA3 -0.281 3.674 3.960 -0.023 -0.008 0.260 151 G C -1.551 173.329 174.900 -0.034 0.000 1.025 151 G CA 0.490 45.570 45.100 -0.032 0.000 0.769 151 G HN 0.161 8.455 8.290 0.007 0.000 0.507 152 N N -4.506 114.163 118.700 -0.052 0.000 2.537 152 N HA 0.004 4.733 4.740 -0.018 0.000 0.239 152 N C -1.290 174.238 175.510 0.030 0.000 1.402 152 N CA -0.365 52.700 53.050 0.026 0.000 1.311 152 N CB 0.140 38.727 38.487 0.166 0.000 1.386 152 N HN -0.349 7.970 8.380 -0.060 0.024 0.561 153 V N -3.089 116.748 119.914 -0.128 0.000 2.498 153 V HA 0.122 4.301 4.120 0.097 0.000 0.279 153 V C -1.492 174.528 176.094 -0.123 0.000 1.048 153 V CA -0.489 61.791 62.300 -0.033 0.000 0.967 153 V CB 0.466 32.275 31.823 -0.023 0.000 0.988 153 V HN -0.464 7.593 8.190 -0.220 0.000 0.473 154 Y N 4.456 124.784 120.300 0.047 0.000 2.335 154 Y HA 0.229 4.859 4.550 0.133 0.000 0.338 154 Y C -0.351 175.573 175.900 0.040 0.000 0.977 154 Y CA -1.439 56.712 58.100 0.086 0.000 1.114 154 Y CB 1.678 40.191 38.460 0.089 0.000 1.182 154 Y HN -0.051 8.407 8.280 0.296 0.000 0.463 155 F N 4.569 124.510 119.950 -0.014 0.000 2.450 155 F HA 0.233 4.653 4.527 -0.178 0.000 0.328 155 F C -1.483 174.235 175.800 -0.137 0.000 1.068 155 F CA -1.131 56.761 58.000 -0.179 0.000 1.007 155 F CB 3.143 41.910 39.000 -0.389 0.000 1.251 155 F HN -0.139 8.315 8.300 0.256 0.000 0.492 156 A N 0.938 123.620 122.820 -0.231 0.000 2.455 156 A HA 0.204 4.594 4.320 0.115 0.000 0.300 156 A C -2.328 175.245 177.584 -0.017 0.000 1.040 156 A CA -0.558 51.451 52.037 -0.047 0.000 0.697 156 A CB 2.720 21.672 19.000 -0.079 0.000 1.265 156 A HN 0.171 7.936 8.150 -0.641 0.000 0.407 157 W N -0.374 121.103 121.300 0.296 0.000 3.033 157 W HA 0.453 5.276 4.660 0.272 0.000 0.336 157 W C -1.628 174.979 176.519 0.146 0.000 1.173 157 W CA -1.618 55.882 57.345 0.259 0.000 1.185 157 W CB 4.339 34.012 29.460 0.354 0.000 1.425 157 W HN -0.248 8.197 8.180 0.441 0.000 0.536 158 M N 1.246 121.036 119.600 0.317 0.000 2.277 158 M HA 0.323 4.699 4.480 -0.173 0.000 0.350 158 M C -1.655 174.472 176.300 -0.288 0.000 1.180 158 M CA -0.139 55.150 55.300 -0.017 0.000 1.103 158 M CB 3.236 35.884 32.600 0.081 0.000 1.577 158 M HN 0.038 8.596 8.290 0.448 0.000 0.459 159 R N 2.568 122.829 120.500 -0.398 0.000 2.621 159 R HA 0.536 4.797 4.340 -0.371 -0.144 0.284 159 R C -2.340 173.859 176.300 -0.168 0.000 0.998 159 R CA -1.266 54.610 56.100 -0.373 0.000 0.895 159 R CB 4.540 34.538 30.300 -0.503 0.000 1.195 159 R HN 0.537 8.496 8.270 -0.519 0.000 0.450 160 F N 4.802 124.670 119.950 -0.136 0.000 2.449 160 F HA 0.361 4.848 4.527 -0.068 0.000 0.342 160 F C -1.721 174.132 175.800 0.088 0.000 1.127 160 F CA -1.395 56.593 58.000 -0.021 0.000 0.975 160 F CB 3.452 42.483 39.000 0.051 0.000 1.146 160 F HN 0.298 8.660 8.300 0.103 0.000 0.444 161 Q N 6.773 126.521 119.800 -0.088 0.000 2.294 161 Q HA 0.041 4.552 4.340 0.284 0.000 0.257 161 Q C -1.299 174.824 176.000 0.206 0.000 0.955 161 Q CA -0.269 55.605 55.803 0.117 0.000 0.936 161 Q CB 1.152 29.905 28.738 0.025 0.000 1.188 161 Q HN 0.427 8.409 8.270 -0.480 0.000 0.420 162 F N 6.903 127.002 119.950 0.248 0.000 2.402 162 F HA 0.231 4.906 4.527 0.247 0.000 0.355 162 F C -2.241 173.599 175.800 0.066 0.000 1.123 162 F CA -0.973 57.170 58.000 0.238 0.000 1.021 162 F CB 2.696 41.902 39.000 0.344 0.000 1.160 162 F HN 0.579 9.199 8.300 0.532 0.000 0.451 163 L N 6.269 127.483 121.223 -0.015 0.000 2.335 163 L HA 0.316 4.568 4.340 -0.147 0.000 0.268 163 L C -1.237 175.673 176.870 0.067 0.000 1.037 163 L CA -0.812 53.984 54.840 -0.074 0.000 0.895 163 L CB 0.039 42.003 42.059 -0.157 0.000 1.266 163 L HN 0.468 8.581 8.230 -0.196 0.000 0.439 164 E N 4.921 125.235 120.200 0.190 0.000 2.166 164 E HA 0.197 4.730 4.350 0.304 0.000 0.275 164 E C -1.546 175.248 176.600 0.323 0.000 0.941 164 E CA -0.892 55.674 56.400 0.277 0.000 0.784 164 E CB 2.156 32.012 29.700 0.259 0.000 1.115 164 E HN 0.036 8.509 8.360 0.189 0.000 0.399 165 H N 2.712 121.912 119.070 0.217 0.000 2.965 165 H HA 0.278 4.895 4.556 0.103 0.000 0.280 165 H C -1.861 173.489 175.328 0.037 0.000 1.463 165 H CA 0.082 56.198 56.048 0.113 0.000 1.531 165 H CB 0.038 29.842 29.762 0.070 0.000 2.058 165 H HN 0.150 8.701 8.280 0.451 0.000 0.677 166 H N 2.597 121.580 119.070 -0.145 0.000 2.585 166 H HA 0.165 4.643 4.556 -0.130 0.000 0.338 166 H C -0.463 174.691 175.328 -0.290 0.000 1.295 166 H CA -0.597 55.352 56.048 -0.165 0.000 1.356 166 H CB 1.561 31.291 29.762 -0.053 0.000 1.736 166 H HN 0.040 8.486 8.280 0.277 0.000 0.629 167 H N -1.523 117.430 119.070 -0.197 0.000 4.403 167 H HA -0.168 4.346 4.556 -0.069 0.000 0.255 167 H C -1.171 173.849 175.328 -0.512 0.000 0.565 167 H CA 0.384 56.301 56.048 -0.219 0.000 0.698 167 H CB 0.223 29.888 29.762 -0.163 0.000 1.053 167 H HN 0.288 8.643 8.280 0.125 0.000 0.299 168 H N 0.500 119.458 119.070 -0.187 0.000 3.411 168 H HA 0.123 4.668 4.556 -0.018 0.000 0.232 168 H C -1.557 173.757 175.328 -0.022 0.000 1.322 168 H CA 0.015 56.018 56.048 -0.075 0.000 1.077 168 H CB 0.751 30.476 29.762 -0.062 0.000 2.741 168 H HN 0.211 8.202 8.280 -0.483 0.000 0.596 169 H N -0.300 118.664 119.070 -0.175 0.000 3.179 169 H HA 0.066 4.665 4.556 0.071 0.000 0.331 169 H C -1.401 173.926 175.328 -0.000 0.000 1.013 169 H CA -0.356 55.652 56.048 -0.066 0.000 1.430 169 H CB 1.173 30.854 29.762 -0.136 0.000 1.895 169 H HN 0.054 8.178 8.280 -0.261 0.000 0.468 170 H N 0.000 119.190 119.070 0.200 0.000 2.539 170 H HA 0.000 4.637 4.556 0.135 0.000 0.296 170 H CA 0.000 56.111 56.048 0.106 0.000 1.023 170 H CB 0.000 29.861 29.762 0.166 0.000 1.292 170 H HN 0.000 8.672 8.280 0.654 0.000 0.496