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 2dj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPVK VVVGKTFDAI VMDPKKDVLI EFYAPWCGHC KQLEPIYTSL DATA SEQUENCE GKKYKGQKDL VIAKMDATAN DITNDQYKVE GFPTIYFAPS GDKKNPIKFE DATA SEQUENCE GGNRDLEHLS KFIDEHATKR SRTKEELSGP SSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 2.233 117.927 115.700 -0.010 0.000 2.736 2 S HA 0.193 4.660 4.470 -0.006 0.000 0.285 2 S C -0.931 173.664 174.600 -0.008 0.000 1.163 2 S CA -0.014 58.181 58.200 -0.008 0.000 1.025 2 S CB 2.495 65.690 63.200 -0.008 0.000 1.030 2 S HN 0.058 8.361 8.310 -0.012 0.000 0.486 3 S N 4.731 120.428 115.700 -0.006 0.000 2.592 3 S HA 0.058 4.523 4.470 -0.009 0.000 0.271 3 S C 0.580 175.177 174.600 -0.005 0.000 1.326 3 S CA -0.324 57.873 58.200 -0.006 0.000 1.024 3 S CB 1.010 64.207 63.200 -0.005 0.000 0.921 3 S HN 0.323 8.631 8.310 -0.004 0.000 0.527 4 G N 1.800 110.595 108.800 -0.007 0.000 2.350 4 G HA2 0.179 4.137 3.960 -0.003 0.000 0.306 4 G HA3 0.179 4.300 3.960 -0.010 -0.167 0.306 4 G C 0.279 175.177 174.900 -0.004 0.000 1.094 4 G CA -0.401 44.695 45.100 -0.006 0.000 0.953 4 G HN 0.203 8.487 8.290 -0.009 0.000 0.420 5 S N 5.165 120.865 115.700 0.000 0.000 2.338 5 S HA -0.105 4.366 4.470 0.000 0.000 0.218 5 S C 0.726 175.326 174.600 -0.001 0.000 1.032 5 S CA 2.753 60.953 58.200 0.001 0.000 0.999 5 S CB 0.289 63.493 63.200 0.005 0.000 0.905 5 S HN 0.543 8.854 8.310 0.003 0.000 0.439 6 S N -0.264 115.436 115.700 -0.000 0.000 2.525 6 S HA 0.224 4.692 4.470 -0.005 0.000 0.242 6 S C -1.510 173.084 174.600 -0.010 0.000 1.164 6 S CA 0.052 58.250 58.200 -0.004 0.000 1.154 6 S CB 0.168 63.367 63.200 -0.001 0.000 0.875 6 S HN -0.217 8.095 8.310 0.003 0.000 0.482 7 G N 0.768 109.561 108.800 -0.011 0.000 2.312 7 G HA2 -0.103 3.846 3.960 -0.018 0.000 0.347 7 G HA3 -0.103 3.845 3.960 -0.020 0.000 0.347 7 G C -2.626 172.264 174.900 -0.017 0.000 1.564 7 G CA -0.247 44.843 45.100 -0.017 0.000 0.981 7 G HN -0.857 7.362 8.290 -0.009 0.066 0.678 8 P HA -0.058 4.346 4.420 -0.025 0.000 0.216 8 P C -0.819 176.457 177.300 -0.040 0.000 1.153 8 P CA 0.676 63.757 63.100 -0.032 0.000 0.844 8 P CB 0.495 32.170 31.700 -0.041 0.000 0.787 9 V N -1.277 118.609 119.914 -0.047 0.000 2.509 9 V HA -0.157 4.045 4.120 -0.089 -0.136 0.297 9 V C -0.287 175.809 176.094 0.003 0.000 1.014 9 V CA 0.792 63.069 62.300 -0.039 0.000 1.127 9 V CB 0.208 32.042 31.823 0.019 0.000 0.925 9 V HN -0.642 7.521 8.190 -0.045 0.000 0.480 10 K N 8.296 128.695 120.400 -0.002 0.000 2.350 10 K HA -0.083 4.243 4.320 0.011 0.000 0.279 10 K C -1.222 175.407 176.600 0.047 0.000 1.027 10 K CA -0.300 55.993 56.287 0.011 0.000 0.969 10 K CB 0.877 33.370 32.500 -0.012 0.000 0.954 10 K HN -0.358 7.876 8.250 -0.026 0.000 0.474 11 V N 3.895 123.844 119.914 0.058 0.000 2.439 11 V HA 0.832 5.227 4.120 0.138 -0.193 0.282 11 V C -1.478 174.661 176.094 0.075 0.000 1.039 11 V CA -1.848 60.511 62.300 0.099 0.000 0.913 11 V CB 1.226 33.118 31.823 0.115 0.000 0.983 11 V HN 0.053 8.269 8.190 0.043 0.000 0.460 12 V N 5.229 125.197 119.914 0.089 0.000 2.769 12 V HA 0.375 4.528 4.120 0.055 0.000 0.312 12 V C -1.295 174.878 176.094 0.132 0.000 1.061 12 V CA -1.930 60.414 62.300 0.074 0.000 0.931 12 V CB 3.176 35.002 31.823 0.006 0.000 1.010 12 V HN 0.759 8.917 8.190 0.120 0.105 0.433 13 V N -1.698 118.294 119.914 0.131 0.000 3.181 13 V HA 0.490 4.698 4.120 0.146 0.000 0.314 13 V C 0.602 176.803 176.094 0.177 0.000 1.173 13 V CA -3.663 58.720 62.300 0.138 0.000 1.052 13 V CB 1.293 33.168 31.823 0.087 0.000 1.123 13 V HN 0.589 8.841 8.190 0.104 0.000 0.454 14 G N -0.285 108.582 108.800 0.113 0.000 2.448 14 G HA2 -0.271 3.729 3.960 0.067 0.000 0.219 14 G HA3 -0.271 3.695 3.960 0.010 0.000 0.219 14 G C 0.474 175.423 174.900 0.081 0.000 1.127 14 G CA 2.447 47.588 45.100 0.069 0.000 0.766 14 G HN 0.587 9.328 8.290 0.080 -0.403 0.552 15 K N -1.491 118.952 120.400 0.072 0.000 2.365 15 K HA -0.034 4.314 4.320 0.047 0.000 0.197 15 K C 0.327 176.969 176.600 0.071 0.000 1.042 15 K CA 1.735 58.057 56.287 0.057 0.000 0.987 15 K CB -0.227 32.297 32.500 0.039 0.000 0.779 15 K HN 0.058 8.323 8.250 0.068 0.026 0.484 16 T N -3.429 111.181 114.554 0.094 0.000 3.252 16 T HA 0.217 4.599 4.350 0.054 0.000 0.286 16 T C -0.308 174.445 174.700 0.090 0.000 1.013 16 T CA -1.733 60.410 62.100 0.072 0.000 0.914 16 T CB 1.069 69.963 68.868 0.045 0.000 1.131 16 T HN -0.417 7.716 8.240 0.112 0.174 0.529 17 F N 4.209 124.151 119.950 -0.012 0.000 2.164 17 F HA -0.117 4.396 4.527 -0.024 0.000 0.287 17 F C -0.646 175.124 175.800 -0.050 0.000 1.086 17 F CA 3.493 61.476 58.000 -0.027 0.000 1.249 17 F CB 1.164 40.151 39.000 -0.021 0.000 1.059 17 F HN -0.829 7.562 8.300 0.258 0.064 0.490 18 D N -1.506 119.119 120.400 0.375 0.000 2.378 18 D HA -0.253 4.543 4.640 0.259 0.000 0.222 18 D C 0.175 176.511 176.300 0.060 0.000 0.980 18 D CA 2.776 56.905 54.000 0.215 0.000 0.907 18 D CB -0.331 40.564 40.800 0.159 0.000 0.899 18 D HN 0.144 8.737 8.370 0.371 0.000 0.527 19 A N -4.127 118.711 122.820 0.029 0.000 1.942 19 A HA -0.050 4.272 4.320 0.003 0.000 0.209 19 A C -0.203 177.352 177.584 -0.049 0.000 1.214 19 A CA 1.558 53.594 52.037 -0.003 0.000 0.686 19 A CB 0.944 19.950 19.000 0.010 0.000 0.871 19 A HN -0.018 8.083 8.150 0.055 0.082 0.460 20 I N -2.079 118.436 120.570 -0.092 0.000 2.834 20 I HA -0.211 3.902 4.170 -0.096 0.000 0.239 20 I C 1.753 177.733 176.117 -0.228 0.000 1.073 20 I CA 2.564 63.783 61.300 -0.134 0.000 1.459 20 I CB 0.440 38.367 38.000 -0.121 0.000 1.288 20 I HN -0.733 7.426 8.210 -0.084 0.000 0.455 21 V N -0.485 119.179 119.914 -0.416 0.000 2.453 21 V HA -0.422 3.435 4.120 -0.439 0.000 0.252 21 V C 0.512 176.359 176.094 -0.411 0.000 1.068 21 V CA 3.916 65.858 62.300 -0.597 0.000 1.070 21 V CB -0.312 30.683 31.823 -1.381 0.000 0.664 21 V HN -0.591 7.330 8.190 -0.448 0.000 0.461 22 M N -6.268 113.158 119.600 -0.290 0.000 2.866 22 M HA 0.041 4.471 4.480 -0.083 0.000 0.319 22 M C -1.242 175.025 176.300 -0.055 0.000 1.244 22 M CA -1.352 53.884 55.300 -0.107 0.000 0.974 22 M CB -1.651 30.944 32.600 -0.007 0.000 1.291 22 M HN -0.666 7.419 8.290 -0.298 0.027 0.513 23 D N 3.010 123.363 120.400 -0.078 0.000 2.365 23 D HA 0.328 4.950 4.640 -0.029 0.000 0.237 23 D C -0.459 175.827 176.300 -0.023 0.000 1.190 23 D CA -2.732 51.241 54.000 -0.046 0.000 0.867 23 D CB 2.209 42.973 40.800 -0.059 0.000 1.050 23 D HN -0.265 7.885 8.370 -0.123 0.146 0.491 24 P HA -0.072 4.362 4.420 0.023 0.000 0.239 24 P C -0.158 177.149 177.300 0.012 0.000 1.184 24 P CA 0.514 63.622 63.100 0.014 0.000 0.760 24 P CB 0.232 31.944 31.700 0.021 0.000 0.884 25 K N -4.435 115.965 120.400 0.001 0.000 2.314 25 K HA -0.054 4.271 4.320 0.008 0.000 0.198 25 K C -0.144 176.457 176.600 0.002 0.000 1.045 25 K CA 0.748 57.036 56.287 0.002 0.000 0.988 25 K CB 0.528 33.025 32.500 -0.004 0.000 0.783 25 K HN 0.127 8.263 8.250 -0.008 0.110 0.484 26 K N -4.329 116.067 120.400 -0.007 0.000 2.598 26 K HA 0.191 4.519 4.320 0.014 0.000 0.271 26 K C -2.771 173.807 176.600 -0.036 0.000 0.947 26 K CA -0.756 55.525 56.287 -0.009 0.000 0.854 26 K CB 2.662 35.151 32.500 -0.018 0.000 1.401 26 K HN -0.637 7.570 8.250 -0.015 0.035 0.415 27 D N 2.261 122.643 120.400 -0.029 0.000 2.371 27 D HA 0.239 5.018 4.640 -0.100 -0.199 0.256 27 D C -0.166 175.942 176.300 -0.321 0.000 1.193 27 D CA 0.579 54.497 54.000 -0.137 0.000 0.881 27 D CB 0.297 41.098 40.800 0.003 0.000 1.143 27 D HN -0.197 8.185 8.370 0.019 0.000 0.473 28 V N 3.322 123.024 119.914 -0.353 0.000 2.417 28 V HA 0.167 4.225 4.120 -0.300 -0.117 0.291 28 V C -1.482 174.368 176.094 -0.406 0.000 1.024 28 V CA -1.266 60.835 62.300 -0.332 0.000 0.861 28 V CB 1.977 33.658 31.823 -0.238 0.000 0.985 28 V HN -0.007 8.012 8.190 -0.285 0.000 0.436 29 L N 9.397 130.403 121.223 -0.363 0.000 2.282 29 L HA 0.388 4.753 4.340 -0.225 -0.160 0.287 29 L C -1.490 175.338 176.870 -0.070 0.000 1.075 29 L CA -0.846 53.866 54.840 -0.213 0.000 0.839 29 L CB 0.713 42.697 42.059 -0.124 0.000 1.219 29 L HN -0.189 7.852 8.230 -0.314 0.000 0.434 30 I N 8.210 128.724 120.570 -0.094 0.000 2.342 30 I HA 0.199 4.435 4.170 -0.149 -0.155 0.291 30 I C -2.439 173.516 176.117 -0.270 0.000 1.010 30 I CA -2.096 59.081 61.300 -0.204 0.000 1.308 30 I CB 2.150 39.926 38.000 -0.373 0.000 1.400 30 I HN 0.529 8.709 8.210 -0.050 0.000 0.488 31 E N 10.351 130.405 120.200 -0.242 0.000 2.141 31 E HA 0.455 4.826 4.350 -0.286 -0.192 0.259 31 E C -0.920 175.579 176.600 -0.168 0.000 0.883 31 E CA -2.324 53.901 56.400 -0.292 0.000 0.744 31 E CB 2.046 31.408 29.700 -0.565 0.000 1.150 31 E HN -0.219 8.073 8.360 -0.113 0.000 0.420 32 F N 7.050 127.098 119.950 0.163 0.000 2.462 32 F HA 0.453 5.303 4.527 0.088 -0.270 0.360 32 F C -0.078 175.867 175.800 0.240 0.000 1.134 32 F CA -0.929 57.176 58.000 0.174 0.000 1.148 32 F CB -0.883 38.256 39.000 0.231 0.000 1.147 32 F HN 0.722 8.879 8.300 -0.240 0.000 0.550 33 Y N 0.870 121.304 120.300 0.224 0.000 2.457 33 Y HA 0.453 5.064 4.550 0.102 0.000 0.333 33 Y C -2.544 173.194 175.900 -0.271 0.000 1.119 33 Y CA -2.973 55.139 58.100 0.019 0.000 1.143 33 Y CB 2.373 40.783 38.460 -0.084 0.000 1.230 33 Y HN -0.168 8.045 8.280 -0.111 0.000 0.469 34 A N 0.224 122.714 122.820 -0.551 0.000 2.287 34 A HA 0.417 4.043 4.320 -1.156 0.000 0.317 34 A C -1.157 175.965 177.584 -0.770 0.000 1.220 34 A CA -4.020 47.260 52.037 -1.263 0.000 0.835 34 A CB 0.763 18.132 19.000 -2.718 0.000 1.180 34 A HN 0.265 8.217 8.150 -0.328 0.000 0.500 35 P HA 0.020 4.413 4.420 -0.046 0.000 0.239 35 P C -1.440 175.796 177.300 -0.107 0.000 1.184 35 P CA 0.785 63.793 63.100 -0.154 0.000 0.760 35 P CB 0.154 31.861 31.700 0.012 0.000 0.884 36 W N -6.395 114.844 121.300 -0.101 0.000 2.653 36 W HA 0.274 4.897 4.660 -0.061 0.000 0.391 36 W C -1.521 174.934 176.519 -0.107 0.000 0.962 36 W CA -2.149 55.140 57.345 -0.093 0.000 1.900 36 W CB -0.416 28.985 29.460 -0.099 0.000 1.176 36 W HN -0.719 6.609 8.180 -1.245 0.105 0.582 37 C N 2.827 121.961 119.300 -0.278 0.000 2.435 37 C HA 0.239 4.682 4.460 -0.028 0.000 0.333 37 C C 0.916 175.822 174.990 -0.140 0.000 1.202 37 C CA -0.785 58.102 59.018 -0.218 0.000 1.830 37 C CB 2.724 30.200 27.740 -0.440 0.000 2.326 37 C HN -0.462 7.336 8.230 -0.459 0.156 0.507 38 G N 2.123 110.828 108.800 -0.157 0.000 2.441 38 G HA2 0.011 3.942 3.960 -0.048 0.000 0.212 38 G HA3 0.011 3.909 3.960 -0.104 0.000 0.212 38 G C 0.684 175.571 174.900 -0.021 0.000 1.164 38 G CA 1.101 46.144 45.100 -0.096 0.000 0.811 38 G HN 0.565 8.717 8.290 -0.230 0.000 0.535 39 H N 1.804 120.886 119.070 0.019 0.000 2.353 39 H HA -0.319 4.249 4.556 0.020 0.000 0.298 39 H C 2.155 177.484 175.328 0.001 0.000 1.103 39 H CA 2.418 58.478 56.048 0.020 0.000 1.293 39 H CB 0.063 29.851 29.762 0.044 0.000 1.372 39 H HN -0.362 7.646 8.280 -0.454 0.000 0.501 40 C N -3.514 115.841 119.300 0.091 0.000 2.422 40 C HA -0.320 4.163 4.460 0.037 0.000 0.279 40 C C 1.358 176.341 174.990 -0.012 0.000 1.305 40 C CA 2.546 61.577 59.018 0.022 0.000 1.757 40 C CB -0.222 27.504 27.740 -0.024 0.000 1.962 40 C HN -0.129 8.125 8.230 0.052 0.007 0.499 41 K N 0.332 120.726 120.400 -0.010 0.000 2.032 41 K HA -0.399 3.899 4.320 -0.037 0.000 0.209 41 K C 1.574 178.175 176.600 0.002 0.000 1.048 41 K CA 3.097 59.375 56.287 -0.015 0.000 0.927 41 K CB -0.673 31.822 32.500 -0.008 0.000 0.712 41 K HN -0.328 7.785 8.250 -0.008 0.132 0.441 42 Q N -2.711 117.106 119.800 0.028 0.000 2.291 42 Q HA -0.143 4.209 4.340 0.021 0.000 0.205 42 Q C 2.076 178.090 176.000 0.024 0.000 0.970 42 Q CA 2.068 57.889 55.803 0.030 0.000 0.876 42 Q CB 0.383 29.149 28.738 0.048 0.000 0.935 42 Q HN -0.619 7.679 8.270 0.047 0.000 0.455 43 L N 0.034 121.270 121.223 0.022 0.000 2.354 43 L HA 0.033 4.389 4.340 0.027 0.000 0.212 43 L C 1.159 178.038 176.870 0.016 0.000 1.091 43 L CA 1.174 56.025 54.840 0.018 0.000 0.828 43 L CB 0.193 42.254 42.059 0.002 0.000 0.973 43 L HN -0.481 7.610 8.230 0.026 0.155 0.461 44 E N 0.430 120.620 120.200 -0.017 0.000 2.095 44 E HA -0.347 3.959 4.350 -0.072 0.000 0.212 44 E C 0.115 176.720 176.600 0.009 0.000 1.044 44 E CA 4.759 61.136 56.400 -0.038 0.000 0.857 44 E CB -2.680 26.981 29.700 -0.065 0.000 0.764 44 E HN 0.523 8.669 8.360 -0.021 0.202 0.462 45 P HA -0.030 4.393 4.420 0.005 0.000 0.217 45 P C 1.433 178.752 177.300 0.031 0.000 1.151 45 P CA 2.398 65.506 63.100 0.013 0.000 0.828 45 P CB -0.237 31.467 31.700 0.006 0.000 0.788 46 I N -1.316 119.280 120.570 0.044 0.000 2.208 46 I HA -0.536 3.655 4.170 0.036 0.000 0.245 46 I C 2.171 178.343 176.117 0.092 0.000 1.097 46 I CA 3.870 65.203 61.300 0.054 0.000 1.363 46 I CB -0.062 37.967 38.000 0.049 0.000 1.051 46 I HN -0.793 7.366 8.210 0.036 0.073 0.413 47 Y N -0.402 119.867 120.300 -0.052 0.000 2.220 47 Y HA -0.409 4.097 4.550 -0.073 0.000 0.291 47 Y C 1.764 177.635 175.900 -0.047 0.000 1.129 47 Y CA 2.916 60.978 58.100 -0.063 0.000 1.161 47 Y CB 0.157 38.574 38.460 -0.073 0.000 0.997 47 Y HN 0.512 8.896 8.280 0.188 0.009 0.522 48 T N 1.975 116.545 114.554 0.028 0.000 2.592 48 T HA -0.546 3.771 4.350 -0.055 0.000 0.267 48 T C 2.053 176.712 174.700 -0.067 0.000 1.060 48 T CA 4.984 67.062 62.100 -0.037 0.000 1.167 48 T CB -0.822 68.039 68.868 -0.012 0.000 0.863 48 T HN -0.328 7.965 8.240 0.088 0.000 0.431 49 S N 1.416 117.096 115.700 -0.033 0.000 2.382 49 S HA -0.264 4.196 4.470 -0.016 0.000 0.228 49 S C 1.950 176.541 174.600 -0.014 0.000 1.027 49 S CA 3.562 61.752 58.200 -0.017 0.000 0.991 49 S CB -0.218 62.985 63.200 0.005 0.000 0.823 49 S HN -0.645 7.657 8.310 -0.012 0.000 0.469 50 L N 0.037 121.223 121.223 -0.062 0.000 2.187 50 L HA -0.222 4.171 4.340 0.089 0.000 0.213 50 L C 1.119 177.920 176.870 -0.115 0.000 1.100 50 L CA 2.551 57.342 54.840 -0.082 0.000 0.765 50 L CB -0.270 41.645 42.059 -0.240 0.000 0.904 50 L HN -0.748 7.336 8.230 -0.073 0.102 0.437 51 G N -2.561 106.112 108.800 -0.212 0.000 2.564 51 G HA2 -0.178 3.681 3.960 -0.168 0.000 0.212 51 G HA3 -0.178 3.633 3.960 -0.249 0.000 0.212 51 G C 0.091 174.967 174.900 -0.040 0.000 1.199 51 G CA 1.118 46.115 45.100 -0.173 0.000 0.832 51 G HN -0.515 7.482 8.290 -0.230 0.155 0.565 52 K N 0.667 121.039 120.400 -0.047 0.000 2.293 52 K HA -0.272 4.033 4.320 -0.025 0.000 0.204 52 K C 1.337 177.933 176.600 -0.006 0.000 1.045 52 K CA 2.440 58.713 56.287 -0.023 0.000 0.933 52 K CB -0.554 31.931 32.500 -0.025 0.000 0.736 52 K HN -0.240 7.967 8.250 -0.073 0.000 0.463 53 K N -4.159 116.253 120.400 0.019 0.000 2.128 53 K HA -0.118 4.185 4.320 -0.028 0.000 0.202 53 K C 2.002 178.588 176.600 -0.024 0.000 1.050 53 K CA 1.935 58.223 56.287 0.001 0.000 0.966 53 K CB 0.490 33.001 32.500 0.019 0.000 0.759 53 K HN -0.387 7.834 8.250 0.031 0.048 0.454 54 Y N 0.612 120.874 120.300 -0.064 0.000 2.578 54 Y HA -0.135 4.396 4.550 -0.033 0.000 0.297 54 Y C 1.534 177.404 175.900 -0.049 0.000 1.176 54 Y CA 1.789 59.859 58.100 -0.050 0.000 1.315 54 Y CB -0.469 37.956 38.460 -0.058 0.000 1.031 54 Y HN -0.732 7.630 8.280 0.271 0.080 0.524 55 K N -1.390 119.044 120.400 0.057 0.000 2.211 55 K HA -0.221 4.112 4.320 0.021 0.000 0.204 55 K C 1.368 177.969 176.600 0.001 0.000 1.047 55 K CA 2.147 58.445 56.287 0.017 0.000 0.935 55 K CB -0.275 32.223 32.500 -0.004 0.000 0.728 55 K HN -0.386 7.807 8.250 0.046 0.085 0.452 56 G N -2.004 106.784 108.800 -0.020 0.000 3.562 56 G HA2 0.066 4.013 3.960 -0.021 0.000 0.279 56 G HA3 0.066 3.998 3.960 -0.046 0.000 0.279 56 G C -0.514 174.366 174.900 -0.035 0.000 1.314 56 G CA -0.278 44.803 45.100 -0.032 0.000 1.189 56 G HN -0.639 7.598 8.290 -0.032 0.035 0.562 57 Q N -0.867 118.930 119.800 -0.005 0.000 2.293 57 Q HA 0.272 4.602 4.340 -0.017 0.000 0.216 57 Q C -0.533 175.480 176.000 0.022 0.000 1.003 57 Q CA -1.758 54.053 55.803 0.013 0.000 0.995 57 Q CB 2.333 31.123 28.738 0.086 0.000 1.172 57 Q HN -0.580 7.597 8.270 0.014 0.101 0.518 58 K N 1.323 121.744 120.400 0.034 0.000 2.234 58 K HA -0.016 4.315 4.320 0.018 0.000 0.277 58 K C -0.781 175.843 176.600 0.041 0.000 1.038 58 K CA -0.736 55.569 56.287 0.030 0.000 0.888 58 K CB 0.325 32.841 32.500 0.026 0.000 1.091 58 K HN 0.137 8.415 8.250 0.046 0.000 0.467 59 D N -0.738 119.677 120.400 0.025 0.000 2.704 59 D HA -0.444 4.200 4.640 0.006 0.000 0.232 59 D C -2.112 174.199 176.300 0.019 0.000 1.183 59 D CA 1.053 55.065 54.000 0.019 0.000 0.647 59 D CB -1.142 39.673 40.800 0.025 0.000 1.013 59 D HN 0.370 8.749 8.370 0.016 0.000 0.415 60 L N -2.531 118.701 121.223 0.014 0.000 2.505 60 L HA 0.733 5.307 4.340 -0.050 -0.265 0.266 60 L C -1.401 175.454 176.870 -0.025 0.000 0.954 60 L CA -0.600 54.239 54.840 -0.002 0.000 0.852 60 L CB 3.652 45.758 42.059 0.080 0.000 1.282 60 L HN -0.519 7.720 8.230 0.015 0.000 0.403 61 V N 6.532 126.398 119.914 -0.081 0.000 2.445 61 V HA 0.213 4.302 4.120 -0.052 0.000 0.283 61 V C -1.329 174.694 176.094 -0.118 0.000 1.014 61 V CA -0.876 61.377 62.300 -0.080 0.000 0.852 61 V CB 3.141 34.921 31.823 -0.072 0.000 1.021 61 V HN -0.034 8.078 8.190 -0.129 0.000 0.435 62 I N 8.463 128.958 120.570 -0.127 0.000 2.471 62 I HA -0.128 3.949 4.170 -0.154 0.000 0.294 62 I C -1.066 174.990 176.117 -0.102 0.000 1.123 62 I CA 0.615 61.812 61.300 -0.172 0.000 1.336 62 I CB -1.128 36.669 38.000 -0.339 0.000 1.430 62 I HN 0.477 8.626 8.210 -0.101 0.000 0.533 63 A N 7.876 130.678 122.820 -0.029 0.000 2.312 63 A HA 0.959 5.498 4.320 0.039 -0.196 0.310 63 A C -1.996 175.673 177.584 0.143 0.000 1.139 63 A CA -2.029 50.027 52.037 0.031 0.000 0.886 63 A CB 3.602 22.581 19.000 -0.035 0.000 1.350 63 A HN -0.086 8.030 8.150 -0.057 0.000 0.479 64 K N -4.880 115.610 120.400 0.150 0.000 2.555 64 K HA 0.377 4.904 4.320 0.090 -0.153 0.279 64 K C -2.544 174.189 176.600 0.222 0.000 0.986 64 K CA -0.575 55.832 56.287 0.201 0.000 0.880 64 K CB 3.963 36.663 32.500 0.333 0.000 1.474 64 K HN 0.835 9.065 8.250 0.122 0.093 0.433 65 M N 0.172 119.894 119.600 0.203 0.000 2.520 65 M HA 0.404 5.043 4.480 0.162 -0.061 0.280 65 M C -2.797 173.441 176.300 -0.103 0.000 1.232 65 M CA 0.185 55.579 55.300 0.156 0.000 0.892 65 M CB 4.974 37.756 32.600 0.305 0.000 1.728 65 M HN 0.035 8.426 8.290 0.168 0.000 0.475 66 D N 4.177 124.434 120.400 -0.238 0.000 2.500 66 D HA 0.525 4.912 4.640 -0.723 -0.180 0.219 66 D C 0.448 176.696 176.300 -0.087 0.000 1.137 66 D CA -1.312 52.442 54.000 -0.409 0.000 0.946 66 D CB -1.200 39.366 40.800 -0.390 0.000 1.022 66 D HN 0.554 8.874 8.370 -0.083 0.000 0.518 67 A N 4.130 126.976 122.820 0.043 0.000 2.084 67 A HA -0.252 4.198 4.320 -0.059 -0.165 0.221 67 A C 0.869 178.472 177.584 0.031 0.000 1.161 67 A CA 2.779 54.812 52.037 -0.006 0.000 0.653 67 A CB -0.216 18.704 19.000 -0.133 0.000 0.802 67 A HN -0.234 8.000 8.150 0.141 0.000 0.457 68 T N -4.746 109.839 114.554 0.051 0.000 2.833 68 T HA -0.306 4.165 4.350 0.201 0.000 0.269 68 T C 1.095 175.838 174.700 0.071 0.000 1.054 68 T CA 2.764 64.942 62.100 0.129 0.000 1.135 68 T CB 0.005 69.008 68.868 0.225 0.000 0.869 68 T HN -0.167 8.006 8.240 -0.031 0.049 0.466 69 A N 0.661 123.493 122.820 0.021 0.000 1.963 69 A HA 0.071 4.406 4.320 0.024 0.000 0.207 69 A C -0.009 177.575 177.584 -0.000 0.000 1.243 69 A CA 0.499 52.545 52.037 0.015 0.000 0.728 69 A CB 1.405 20.413 19.000 0.014 0.000 0.895 69 A HN -0.120 7.887 8.150 -0.011 0.137 0.467 70 N N -0.068 118.628 118.700 -0.007 0.000 2.434 70 N HA 0.036 4.764 4.740 -0.020 0.000 0.272 70 N C -1.684 173.781 175.510 -0.075 0.000 1.040 70 N CA 0.043 53.079 53.050 -0.022 0.000 0.956 70 N CB 0.991 39.488 38.487 0.017 0.000 1.108 70 N HN -0.051 8.325 8.380 -0.006 0.000 0.481 71 D N 4.172 124.515 120.400 -0.095 0.000 2.325 71 D HA 0.144 4.703 4.640 -0.134 0.000 0.251 71 D C -0.236 175.926 176.300 -0.229 0.000 1.196 71 D CA 0.203 54.121 54.000 -0.136 0.000 0.866 71 D CB 0.826 41.568 40.800 -0.097 0.000 1.101 71 D HN 0.274 8.601 8.370 -0.073 0.000 0.476 72 I N 5.214 125.596 120.570 -0.314 0.000 2.573 72 I HA -0.166 3.593 4.170 -0.684 0.000 0.295 72 I C 0.626 176.543 176.117 -0.334 0.000 1.141 72 I CA 0.291 61.309 61.300 -0.470 0.000 1.364 72 I CB -1.649 36.055 38.000 -0.493 0.000 1.447 72 I HN 0.259 8.297 8.210 -0.287 0.000 0.571 73 T N 6.645 121.005 114.554 -0.323 0.000 2.699 73 T HA -0.296 3.967 4.350 -0.145 0.000 0.268 73 T C 0.186 174.798 174.700 -0.146 0.000 1.036 73 T CA 1.784 63.770 62.100 -0.190 0.000 1.147 73 T CB 0.066 68.844 68.868 -0.150 0.000 0.862 73 T HN -0.128 7.872 8.240 -0.400 0.000 0.446 74 N N 0.914 119.507 118.700 -0.178 0.000 2.178 74 N HA -0.141 4.589 4.740 -0.016 0.000 0.217 74 N C -1.050 174.446 175.510 -0.024 0.000 1.342 74 N CA 1.101 54.119 53.050 -0.053 0.000 0.884 74 N CB 0.523 39.019 38.487 0.014 0.000 1.105 74 N HN -0.171 8.012 8.380 -0.311 0.010 0.444 75 D N -2.120 118.302 120.400 0.035 0.000 2.415 75 D HA 0.099 4.730 4.640 -0.014 0.000 0.269 75 D C 0.500 176.812 176.300 0.020 0.000 1.099 75 D CA 1.374 55.382 54.000 0.012 0.000 0.865 75 D CB 1.254 42.058 40.800 0.006 0.000 1.359 75 D HN 0.165 8.584 8.370 0.081 0.000 0.506 76 Q N -0.934 118.900 119.800 0.057 0.000 2.172 76 Q HA -0.182 4.130 4.340 -0.047 0.000 0.200 76 Q C -0.153 175.740 176.000 -0.178 0.000 0.964 76 Q CA 1.327 57.106 55.803 -0.039 0.000 0.855 76 Q CB -0.120 28.587 28.738 -0.052 0.000 0.918 76 Q HN 0.006 8.345 8.270 0.115 0.000 0.444 77 Y N 0.602 120.793 120.300 -0.180 0.000 2.504 77 Y HA -0.042 4.103 4.550 -0.676 0.000 0.351 77 Y C -0.995 174.766 175.900 -0.231 0.000 0.988 77 Y CA -0.308 57.593 58.100 -0.332 0.000 1.239 77 Y CB -0.499 37.880 38.460 -0.135 0.000 1.128 77 Y HN -0.433 8.028 8.280 0.332 0.019 0.525 78 K N 3.886 124.246 120.400 -0.065 0.000 2.270 78 K HA 0.267 4.540 4.320 -0.077 0.000 0.255 78 K C -1.403 175.236 176.600 0.065 0.000 0.936 78 K CA -1.367 54.912 56.287 -0.013 0.000 0.809 78 K CB 2.946 35.449 32.500 0.004 0.000 1.131 78 K HN 0.253 8.423 8.250 -0.134 0.000 0.427 79 V N 3.697 123.559 119.914 -0.086 0.000 2.275 79 V HA 0.130 4.220 4.120 -0.051 0.000 0.272 79 V C -0.109 175.844 176.094 -0.234 0.000 1.028 79 V CA 0.193 62.387 62.300 -0.177 0.000 0.810 79 V CB 0.384 31.998 31.823 -0.349 0.000 1.043 79 V HN 0.424 8.533 8.190 -0.135 0.000 0.453 80 E N 6.447 126.542 120.200 -0.174 0.000 2.127 80 E HA -0.026 4.278 4.350 -0.078 0.000 0.191 80 E C -0.032 176.467 176.600 -0.168 0.000 0.964 80 E CA 0.271 56.599 56.400 -0.120 0.000 0.832 80 E CB 0.543 30.214 29.700 -0.049 0.000 0.790 80 E HN 0.530 8.823 8.360 -0.113 0.000 0.465 81 G N -1.318 107.322 108.800 -0.268 0.000 2.731 81 G HA2 0.255 4.164 3.960 -0.085 0.000 0.298 81 G HA3 0.255 4.200 3.960 -0.025 0.000 0.298 81 G C -2.462 172.266 174.900 -0.286 0.000 1.424 81 G CA -0.359 44.630 45.100 -0.185 0.000 1.029 81 G HN -0.269 7.864 8.290 -0.260 0.000 0.518 82 F N 0.815 120.819 119.950 0.090 0.000 2.399 82 F HA 0.627 5.268 4.527 0.063 -0.076 0.328 82 F C -1.037 174.833 175.800 0.117 0.000 1.084 82 F CA -4.211 53.820 58.000 0.052 0.000 1.053 82 F CB 0.886 39.839 39.000 -0.078 0.000 1.209 82 F HN 0.112 8.663 8.300 0.418 0.000 0.502 83 P HA 0.224 4.831 4.420 0.313 0.000 0.273 83 P C -0.789 176.563 177.300 0.088 0.000 1.250 83 P CA -0.536 62.679 63.100 0.191 0.000 0.793 83 P CB 0.775 32.518 31.700 0.071 0.000 1.011 84 T N 1.689 116.294 114.554 0.084 0.000 3.066 84 T HA 0.293 4.605 4.350 -0.063 0.000 0.318 84 T C -1.753 172.929 174.700 -0.029 0.000 0.979 84 T CA -0.359 61.757 62.100 0.027 0.000 1.025 84 T CB 2.109 71.063 68.868 0.144 0.000 1.002 84 T HN -0.149 8.172 8.240 0.135 0.000 0.453 85 I N 5.490 125.961 120.570 -0.165 0.000 2.437 85 I HA 0.157 4.361 4.170 -0.143 -0.120 0.298 85 I C -1.836 174.136 176.117 -0.241 0.000 0.984 85 I CA -0.429 60.773 61.300 -0.163 0.000 1.214 85 I CB 2.450 40.371 38.000 -0.131 0.000 1.365 85 I HN 0.415 8.521 8.210 -0.173 0.000 0.469 86 Y N 4.241 124.581 120.300 0.066 0.000 2.361 86 Y HA 0.258 5.113 4.550 0.199 -0.186 0.328 86 Y C -1.943 174.109 175.900 0.254 0.000 1.044 86 Y CA -1.731 56.480 58.100 0.186 0.000 1.085 86 Y CB 3.515 42.139 38.460 0.275 0.000 1.194 86 Y HN 0.729 8.968 8.280 0.096 0.099 0.438 87 F N 5.215 125.383 119.950 0.364 0.000 2.390 87 F HA 0.174 4.827 4.527 0.209 0.000 0.361 87 F C -1.920 173.995 175.800 0.192 0.000 1.124 87 F CA -1.821 56.325 58.000 0.244 0.000 1.149 87 F CB 1.727 40.838 39.000 0.184 0.000 1.160 87 F HN 0.214 8.901 8.300 0.644 0.000 0.501 88 A N 9.072 131.955 122.820 0.105 0.000 2.444 88 A HA 0.623 5.139 4.320 0.327 0.000 0.332 88 A C -2.683 174.978 177.584 0.128 0.000 1.430 88 A CA -3.800 48.352 52.037 0.193 0.000 0.975 88 A CB 0.084 19.163 19.000 0.133 0.000 1.147 88 A HN 0.393 8.410 8.150 -0.221 0.000 0.524 89 P HA 0.116 5.049 4.420 0.469 -0.231 0.271 89 P C -0.488 176.913 177.300 0.167 0.000 1.233 89 P CA -0.622 62.685 63.100 0.345 0.000 0.764 89 P CB 0.466 32.352 31.700 0.310 0.000 0.825 90 S N 4.419 120.189 115.700 0.118 0.000 2.752 90 S HA -0.346 4.155 4.470 0.051 0.000 0.329 90 S C 0.443 175.086 174.600 0.073 0.000 1.204 90 S CA 1.796 60.037 58.200 0.069 0.000 1.252 90 S CB -1.129 62.099 63.200 0.047 0.000 1.053 90 S HN 0.249 8.996 8.310 0.131 -0.359 0.533 91 G N 5.915 114.756 108.800 0.068 0.000 2.799 91 G HA2 -0.210 3.781 3.960 0.051 0.000 0.200 91 G HA3 -0.210 3.785 3.960 0.058 0.000 0.200 91 G C -0.664 174.277 174.900 0.069 0.000 1.206 91 G CA 0.126 45.263 45.100 0.061 0.000 0.827 91 G HN -0.230 8.101 8.290 0.068 0.000 0.511 92 D N 2.774 123.225 120.400 0.085 0.000 2.615 92 D HA 0.250 4.933 4.640 0.072 0.000 0.236 92 D C 1.375 177.740 176.300 0.108 0.000 1.233 92 D CA -1.286 52.765 54.000 0.085 0.000 0.829 92 D CB -0.045 40.801 40.800 0.076 0.000 1.024 92 D HN -0.295 8.133 8.370 0.096 0.000 0.490 93 K N 0.120 120.594 120.400 0.124 0.000 2.103 93 K HA -0.363 4.078 4.320 0.201 0.000 0.207 93 K C 1.678 178.384 176.600 0.177 0.000 1.048 93 K CA 2.824 59.215 56.287 0.173 0.000 0.930 93 K CB -0.329 32.270 32.500 0.164 0.000 0.716 93 K HN -0.135 8.093 8.250 0.107 0.086 0.444 94 K N -3.535 116.944 120.400 0.131 0.000 2.259 94 K HA -0.288 4.232 4.320 0.137 -0.118 0.206 94 K C 0.301 176.943 176.600 0.071 0.000 1.044 94 K CA 1.957 58.309 56.287 0.108 0.000 0.931 94 K CB -0.600 31.945 32.500 0.074 0.000 0.726 94 K HN -0.023 8.283 8.250 0.112 0.010 0.467 95 N N -1.053 117.681 118.700 0.057 0.000 2.626 95 N HA 0.379 5.110 4.740 -0.015 0.000 0.242 95 N C -2.376 173.130 175.510 -0.007 0.000 1.005 95 N CA -2.331 50.727 53.050 0.013 0.000 0.905 95 N CB 1.094 39.597 38.487 0.027 0.000 1.128 95 N HN -0.632 7.633 8.380 0.080 0.163 0.512 96 P HA 0.068 4.461 4.420 -0.045 0.000 0.272 96 P C -1.188 176.150 177.300 0.062 0.000 1.223 96 P CA -0.584 62.402 63.100 -0.190 0.000 0.784 96 P CB 1.014 32.135 31.700 -0.964 0.000 0.923 97 I N 1.702 122.405 120.570 0.222 0.000 2.437 97 I HA 0.221 4.443 4.170 0.087 0.000 0.279 97 I C -1.111 175.164 176.117 0.264 0.000 1.028 97 I CA -1.051 60.346 61.300 0.161 0.000 1.142 97 I CB 1.254 39.150 38.000 -0.173 0.000 1.266 97 I HN -0.247 8.155 8.210 0.319 0.000 0.461 98 K N 8.267 128.689 120.400 0.038 0.000 2.297 98 K HA 0.223 4.339 4.320 -0.715 -0.225 0.286 98 K C -0.352 176.061 176.600 -0.310 0.000 1.053 98 K CA -1.029 55.021 56.287 -0.395 0.000 0.940 98 K CB 1.228 33.434 32.500 -0.489 0.000 1.019 98 K HN 0.304 8.616 8.250 0.105 0.000 0.475 99 F N 9.354 128.859 119.950 -0.741 0.000 2.504 99 F HA -0.190 3.333 4.527 -1.673 0.000 0.365 99 F C -1.690 173.828 175.800 -0.470 0.000 1.140 99 F CA 0.326 57.692 58.000 -1.057 0.000 1.077 99 F CB 0.148 38.508 39.000 -1.066 0.000 1.106 99 F HN -0.078 7.956 8.300 -0.444 0.000 0.578 100 E N 8.468 128.239 120.200 -0.714 0.000 2.256 100 E HA 0.155 4.100 4.350 -0.675 0.000 0.243 100 E C -0.998 175.265 176.600 -0.561 0.000 0.925 100 E CA -0.473 55.573 56.400 -0.590 0.000 0.748 100 E CB -0.090 29.453 29.700 -0.261 0.000 1.206 100 E HN -0.022 8.090 8.360 -0.413 0.000 0.428 101 G N 2.415 110.723 108.800 -0.821 0.000 2.709 101 G HA2 0.136 3.964 3.960 -0.220 0.000 0.197 101 G HA3 0.136 3.896 3.960 -0.334 0.000 0.197 101 G C -0.255 174.539 174.900 -0.176 0.000 1.111 101 G CA 0.345 45.213 45.100 -0.386 0.000 0.716 101 G HN 0.340 7.910 8.290 -1.200 0.000 0.754 102 G N 0.748 109.413 108.800 -0.226 0.000 2.796 102 G HA2 -0.246 3.639 3.960 -0.124 0.000 0.198 102 G HA3 -0.246 3.696 3.960 -0.030 0.000 0.198 102 G C -0.830 174.056 174.900 -0.023 0.000 1.062 102 G CA -0.245 44.803 45.100 -0.087 0.000 0.752 102 G HN 0.166 8.180 8.290 -0.461 0.000 0.487 103 N N 2.977 121.727 118.700 0.084 0.000 2.518 103 N HA 0.155 4.873 4.740 -0.038 0.000 0.254 103 N C -1.641 173.971 175.510 0.169 0.000 0.979 103 N CA -0.804 52.234 53.050 -0.021 0.000 0.930 103 N CB 0.877 39.133 38.487 -0.384 0.000 1.152 103 N HN -0.088 8.445 8.380 0.255 0.000 0.505 104 R N 5.005 125.615 120.500 0.183 0.000 2.429 104 R HA -0.131 4.475 4.340 0.443 0.000 0.302 104 R C -1.443 174.890 176.300 0.054 0.000 1.268 104 R CA 0.433 56.678 56.100 0.243 0.000 1.090 104 R CB -0.431 29.986 30.300 0.195 0.000 1.102 104 R HN 0.430 8.750 8.270 0.083 0.000 0.522 105 D N 3.075 123.491 120.400 0.026 0.000 2.610 105 D HA 0.163 4.805 4.640 0.003 0.000 0.271 105 D C -0.612 175.697 176.300 0.015 0.000 1.174 105 D CA -1.724 52.277 54.000 0.002 0.000 0.949 105 D CB 2.334 43.114 40.800 -0.034 0.000 1.430 105 D HN -0.562 7.854 8.370 0.076 0.000 0.467 106 L N -1.130 120.110 121.223 0.029 0.000 2.465 106 L HA -0.150 4.210 4.340 0.032 0.000 0.224 106 L C 0.655 177.575 176.870 0.083 0.000 1.145 106 L CA 2.394 57.261 54.840 0.046 0.000 0.834 106 L CB 0.138 42.224 42.059 0.045 0.000 0.944 106 L HN 0.299 8.544 8.230 0.024 0.000 0.451 107 E N -2.501 117.761 120.200 0.102 0.000 2.166 107 E HA -0.129 4.299 4.350 0.129 0.000 0.192 107 E C 1.772 178.519 176.600 0.244 0.000 0.967 107 E CA 2.474 58.966 56.400 0.155 0.000 0.840 107 E CB 0.287 30.078 29.700 0.152 0.000 0.795 107 E HN -0.389 8.068 8.360 0.079 -0.050 0.470 108 H N 0.572 119.686 119.070 0.072 0.000 2.384 108 H HA -0.140 4.509 4.556 0.155 0.000 0.300 108 H C 2.474 177.829 175.328 0.046 0.000 1.057 108 H CA 2.342 58.469 56.048 0.132 0.000 1.370 108 H CB 0.946 30.854 29.762 0.244 0.000 1.417 108 H HN -0.364 8.312 8.280 0.277 -0.230 0.527 109 L N -2.448 118.740 121.223 -0.059 0.000 2.013 109 L HA -0.419 3.431 4.340 -0.817 0.000 0.212 109 L C 1.940 178.796 176.870 -0.024 0.000 1.073 109 L CA 3.356 58.001 54.840 -0.325 0.000 0.753 109 L CB -0.153 41.725 42.059 -0.301 0.000 0.890 109 L HN 0.487 8.610 8.230 -0.004 0.105 0.432 110 S N -2.020 113.726 115.700 0.076 0.000 2.399 110 S HA -0.311 4.272 4.470 0.188 0.000 0.231 110 S C 2.025 176.750 174.600 0.209 0.000 1.022 110 S CA 3.141 61.474 58.200 0.222 0.000 0.983 110 S CB -0.706 62.683 63.200 0.315 0.000 0.803 110 S HN -0.395 7.963 8.310 0.080 0.000 0.480 111 K N 0.005 120.501 120.400 0.161 0.000 2.439 111 K HA -0.181 4.194 4.320 0.091 0.000 0.197 111 K C 1.075 177.765 176.600 0.150 0.000 1.041 111 K CA 2.127 58.485 56.287 0.119 0.000 0.970 111 K CB -0.470 32.069 32.500 0.065 0.000 0.773 111 K HN -0.820 7.398 8.250 0.155 0.125 0.479 112 F N -0.619 119.369 119.950 0.063 0.000 2.505 112 F HA 0.011 4.603 4.527 0.108 0.000 0.289 112 F C 0.518 176.363 175.800 0.075 0.000 1.101 112 F CA 1.988 60.059 58.000 0.118 0.000 1.446 112 F CB 1.445 40.602 39.000 0.262 0.000 1.123 112 F HN -0.563 7.717 8.300 0.293 0.196 0.564 113 I N 0.656 121.237 120.570 0.017 0.000 2.235 113 I HA -0.604 3.466 4.170 -0.167 0.000 0.241 113 I C 0.961 177.053 176.117 -0.042 0.000 1.085 113 I CA 4.050 65.329 61.300 -0.036 0.000 1.378 113 I CB -0.080 37.908 38.000 -0.020 0.000 1.076 113 I HN -0.346 7.869 8.210 0.167 0.095 0.415 114 D N -1.132 119.317 120.400 0.082 0.000 2.158 114 D HA -0.360 4.347 4.640 0.111 0.000 0.197 114 D C 1.683 177.926 176.300 -0.094 0.000 0.995 114 D CA 3.606 57.637 54.000 0.052 0.000 0.846 114 D CB 0.060 40.901 40.800 0.068 0.000 0.941 114 D HN -0.394 8.070 8.370 0.157 0.000 0.456 115 E N -2.168 117.913 120.200 -0.198 0.000 2.016 115 E HA -0.189 4.022 4.350 -0.230 0.000 0.190 115 E C 1.515 177.833 176.600 -0.471 0.000 0.985 115 E CA 2.732 58.940 56.400 -0.321 0.000 0.802 115 E CB -0.020 29.454 29.700 -0.378 0.000 0.762 115 E HN -0.143 8.098 8.360 -0.172 0.016 0.448 116 H N -2.605 116.097 119.070 -0.614 0.000 2.543 116 H HA 0.011 4.214 4.556 -0.588 0.000 0.269 116 H C 0.229 174.939 175.328 -1.030 0.000 1.005 116 H CA 0.303 55.828 56.048 -0.871 0.000 1.146 116 H CB -0.445 28.538 29.762 -1.299 0.000 1.353 116 H HN -0.508 7.357 8.280 -0.692 0.000 0.595 117 A N -0.869 121.686 122.820 -0.442 0.000 2.281 117 A HA 0.018 4.405 4.320 0.111 0.000 0.271 117 A C 0.568 178.157 177.584 0.008 0.000 1.196 117 A CA -0.209 51.778 52.037 -0.083 0.000 0.807 117 A CB 0.534 19.570 19.000 0.060 0.000 1.138 117 A HN -0.463 7.259 8.150 -0.342 0.223 0.506 118 T N -0.222 114.412 114.554 0.135 0.000 3.535 118 T HA -0.187 4.225 4.350 0.102 0.000 0.238 118 T C -0.091 174.633 174.700 0.041 0.000 0.909 118 T CA -0.237 61.923 62.100 0.100 0.000 0.928 118 T CB -1.531 67.407 68.868 0.115 0.000 1.134 118 T HN 0.317 8.671 8.240 0.190 0.000 0.627 119 K N -0.248 120.155 120.400 0.004 0.000 3.156 119 K HA -0.335 3.964 4.320 -0.034 0.000 0.266 119 K C -0.318 176.282 176.600 -0.000 0.000 0.966 119 K CA 0.895 57.174 56.287 -0.013 0.000 0.719 119 K CB -1.217 31.276 32.500 -0.011 0.000 1.333 119 K HN -0.129 7.985 8.250 -0.019 0.125 0.468 120 R N -1.022 119.483 120.500 0.008 0.000 2.055 120 R HA -0.092 4.254 4.340 0.010 0.000 0.226 120 R C 0.338 176.635 176.300 -0.005 0.000 1.135 120 R CA 1.535 57.641 56.100 0.009 0.000 0.959 120 R CB 0.420 30.732 30.300 0.020 0.000 0.854 120 R HN 0.261 8.539 8.270 0.013 0.000 0.431 121 S N -1.538 114.155 115.700 -0.012 0.000 2.713 121 S HA 0.205 4.665 4.470 -0.017 0.000 0.283 121 S C -0.987 173.599 174.600 -0.024 0.000 1.161 121 S CA -1.047 57.142 58.200 -0.019 0.000 0.999 121 S CB 2.258 65.445 63.200 -0.022 0.000 1.039 121 S HN -0.200 8.104 8.310 -0.010 0.000 0.548 122 R N 0.228 120.714 120.500 -0.024 0.000 2.435 122 R HA -0.122 4.203 4.340 -0.025 0.000 0.325 122 R C -1.065 175.215 176.300 -0.033 0.000 1.149 122 R CA 0.489 56.574 56.100 -0.026 0.000 0.995 122 R CB -1.180 29.107 30.300 -0.021 0.000 1.008 122 R HN 0.318 8.575 8.270 -0.022 0.000 0.470 123 T N 5.372 119.901 114.554 -0.042 0.000 3.097 123 T HA 0.089 4.409 4.350 -0.050 0.000 0.332 123 T C -1.741 172.919 174.700 -0.066 0.000 1.269 123 T CA -0.165 61.901 62.100 -0.056 0.000 1.076 123 T CB 2.756 71.582 68.868 -0.069 0.000 1.209 123 T HN -0.270 7.946 8.240 -0.040 0.000 0.474 124 K N 3.270 123.630 120.400 -0.068 0.000 2.245 124 K HA 0.253 4.533 4.320 -0.067 0.000 0.234 124 K C -0.853 175.689 176.600 -0.096 0.000 1.021 124 K CA -1.277 54.969 56.287 -0.069 0.000 0.898 124 K CB 0.992 33.463 32.500 -0.049 0.000 1.163 124 K HN -0.015 8.198 8.250 -0.063 0.000 0.459 125 E N 0.429 120.576 120.200 -0.090 0.000 2.376 125 E HA 0.090 4.353 4.350 -0.145 0.000 0.236 125 E C -1.266 175.294 176.600 -0.066 0.000 0.962 125 E CA -0.252 56.083 56.400 -0.108 0.000 0.768 125 E CB 0.388 30.018 29.700 -0.117 0.000 1.236 125 E HN 0.215 8.534 8.360 -0.068 0.000 0.431 126 E N 5.164 125.328 120.200 -0.060 0.000 2.267 126 E HA 0.220 4.552 4.350 -0.030 0.000 0.241 126 E C -1.387 175.194 176.600 -0.032 0.000 0.950 126 E CA -0.643 55.734 56.400 -0.038 0.000 0.776 126 E CB -0.238 29.442 29.700 -0.033 0.000 1.207 126 E HN 0.281 8.597 8.360 -0.073 0.000 0.436 127 L N 1.935 123.144 121.223 -0.023 0.000 2.356 127 L HA 0.321 4.652 4.340 -0.015 0.000 0.277 127 L C 0.567 177.435 176.870 -0.002 0.000 0.996 127 L CA 0.180 55.013 54.840 -0.012 0.000 0.822 127 L CB 1.777 43.834 42.059 -0.003 0.000 1.256 127 L HN 0.033 8.251 8.230 -0.020 0.000 0.413 128 S N 2.450 118.149 115.700 -0.002 0.000 2.596 128 S HA 0.064 4.535 4.470 0.001 0.000 0.248 128 S C 0.346 174.948 174.600 0.003 0.000 1.162 128 S CA -0.445 57.755 58.200 0.000 0.000 1.185 128 S CB 0.196 63.395 63.200 -0.003 0.000 0.833 128 S HN 0.315 8.622 8.310 -0.005 0.000 0.472 129 G N 1.859 110.664 108.800 0.008 0.000 2.543 129 G HA2 0.260 4.223 3.960 0.005 0.000 0.267 129 G HA3 0.260 4.229 3.960 0.015 0.000 0.267 129 G C -2.030 172.877 174.900 0.011 0.000 1.406 129 G CA -0.914 44.191 45.100 0.010 0.000 1.048 129 G HN -0.425 7.779 8.290 0.011 0.092 0.548 130 P HA 0.191 4.616 4.420 0.008 0.000 0.272 130 P C -0.870 176.440 177.300 0.016 0.000 1.240 130 P CA -0.480 62.627 63.100 0.011 0.000 0.791 130 P CB 1.554 33.259 31.700 0.008 0.000 0.978 131 S N -0.990 114.718 115.700 0.014 0.000 2.527 131 S HA -0.006 4.476 4.470 0.020 0.000 0.225 131 S C 0.785 175.394 174.600 0.016 0.000 1.046 131 S CA -0.068 58.142 58.200 0.016 0.000 0.929 131 S CB 0.021 63.229 63.200 0.013 0.000 0.851 131 S HN 0.334 8.650 8.310 0.011 0.000 0.565 132 S N 0.703 116.410 115.700 0.012 0.000 2.580 132 S HA 0.127 4.603 4.470 0.011 0.000 0.261 132 S C 0.044 174.651 174.600 0.012 0.000 1.366 132 S CA 1.684 59.890 58.200 0.011 0.000 0.996 132 S CB 0.263 63.468 63.200 0.008 0.000 0.902 132 S HN 0.327 8.643 8.310 0.010 0.000 0.566 133 G N 0.000 108.806 108.800 0.010 0.000 5.446 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 133 G CA 0.000 45.108 45.100 0.013 0.000 0.502 133 G HN 0.000 8.295 8.290 0.008 0.000 0.925