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 2jhb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMPRVVPDQ RSKFENEEFF RKLSRECEIK YTGFRDRPHE ERQTRFQNAC DATA SEQUENCE RDGRSEIAFV ATGTNLSLQF FPASWQGEQR QTPSREYVDL EREAGKVYLK DATA SEQUENCE APMILNGVCV IWKGWIDLHR LDGMGCLEFD EERAQQEDAL AQQ 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N -0.500 115.203 115.700 0.004 0.000 3.635 2 S HA -0.182 4.287 4.470 -0.001 0.000 0.328 2 S C 0.028 174.630 174.600 0.003 0.000 1.135 2 S CA 1.215 59.416 58.200 0.002 0.000 0.942 2 S CB -0.212 62.989 63.200 0.000 0.000 0.930 2 S HN 0.316 8.628 8.310 0.003 0.000 0.512 3 M N -2.158 117.447 119.600 0.007 0.000 2.850 3 M HA 0.477 4.962 4.480 0.007 0.000 0.288 3 M C -2.651 173.658 176.300 0.015 0.000 1.450 3 M CA -2.400 52.907 55.300 0.011 0.000 0.555 3 M CB -0.772 31.838 32.600 0.017 0.000 1.507 3 M HN -0.483 7.795 8.290 0.008 0.017 0.415 4 P HA 0.262 4.692 4.420 0.017 0.000 0.289 4 P C 0.258 177.566 177.300 0.014 0.000 1.299 4 P CA -0.436 62.670 63.100 0.010 0.000 0.766 4 P CB 1.243 32.943 31.700 0.000 0.000 1.226 5 R N -5.827 114.685 120.500 0.019 0.000 3.977 5 R HA -0.336 4.027 4.340 0.037 0.000 0.428 5 R C -1.501 174.826 176.300 0.046 0.000 1.079 5 R CA 1.783 57.901 56.100 0.031 0.000 1.269 5 R CB 0.002 30.313 30.300 0.019 0.000 1.856 5 R HN 0.430 8.711 8.270 0.019 0.000 0.551 6 V N -9.245 110.697 119.914 0.047 0.000 3.159 6 V HA 0.596 4.830 4.120 0.074 -0.070 0.308 6 V C -1.894 174.242 176.094 0.070 0.000 1.190 6 V CA -3.139 59.198 62.300 0.063 0.000 1.037 6 V CB 3.966 35.822 31.823 0.055 0.000 1.060 6 V HN -0.904 7.174 8.190 0.038 0.135 0.437 7 V N -4.212 115.757 119.914 0.091 0.000 3.113 7 V HA 0.701 4.861 4.120 0.068 0.000 0.316 7 V C -1.760 174.386 176.094 0.086 0.000 1.125 7 V CA -4.163 58.189 62.300 0.087 0.000 1.026 7 V CB 0.402 32.289 31.823 0.107 0.000 1.080 7 V HN -0.071 8.184 8.190 0.109 0.000 0.444 8 P HA -0.007 4.450 4.420 0.061 0.000 0.211 8 P C 0.104 177.449 177.300 0.075 0.000 1.191 8 P CA 1.235 64.373 63.100 0.064 0.000 0.909 8 P CB 0.403 32.132 31.700 0.047 0.000 0.770 9 D N 0.009 120.453 120.400 0.073 0.000 2.600 9 D HA 0.001 4.674 4.640 0.056 0.000 0.226 9 D C 0.677 177.045 176.300 0.113 0.000 1.119 9 D CA 0.563 54.606 54.000 0.072 0.000 1.051 9 D CB -1.949 38.884 40.800 0.055 0.000 1.106 9 D HN 0.259 8.668 8.370 0.066 0.000 0.491 10 Q N 1.696 121.587 119.800 0.151 0.000 2.050 10 Q HA -0.418 4.079 4.340 0.261 0.000 0.202 10 Q C 1.930 178.068 176.000 0.229 0.000 0.980 10 Q CA 3.996 59.955 55.803 0.260 0.000 0.840 10 Q CB 0.116 29.081 28.738 0.378 0.000 0.898 10 Q HN -0.130 8.171 8.270 0.135 0.050 0.424 11 R N -1.185 119.292 120.500 -0.038 0.000 2.115 11 R HA -0.197 3.762 4.340 -0.634 0.000 0.230 11 R C 2.340 178.625 176.300 -0.025 0.000 1.111 11 R CA 2.601 58.498 56.100 -0.338 0.000 0.976 11 R CB -0.946 29.035 30.300 -0.532 0.000 0.870 11 R HN 0.500 8.758 8.270 -0.021 0.000 0.445 12 S N -0.444 115.270 115.700 0.025 0.000 2.357 12 S HA -0.249 4.236 4.470 0.026 0.000 0.221 12 S C 1.543 176.217 174.600 0.123 0.000 1.031 12 S CA 2.951 61.182 58.200 0.053 0.000 0.982 12 S CB -0.343 62.880 63.200 0.038 0.000 0.853 12 S HN -0.113 8.207 8.310 0.016 0.000 0.458 13 K N 2.406 122.919 120.400 0.188 0.000 2.103 13 K HA -0.303 4.144 4.320 0.213 0.000 0.207 13 K C 1.899 178.771 176.600 0.452 0.000 1.048 13 K CA 2.868 59.322 56.287 0.280 0.000 0.930 13 K CB -0.282 32.392 32.500 0.290 0.000 0.716 13 K HN -0.339 7.838 8.250 0.170 0.176 0.444 14 F N -1.842 118.231 119.950 0.205 0.000 2.115 14 F HA -0.375 3.985 4.527 -0.279 0.000 0.300 14 F C 0.208 176.116 175.800 0.179 0.000 1.092 14 F CA 3.462 61.494 58.000 0.054 0.000 1.245 14 F CB -0.048 38.953 39.000 0.002 0.000 0.995 14 F HN 0.008 8.557 8.300 0.426 0.007 0.481 15 E N -5.024 115.114 120.200 -0.104 0.000 2.452 15 E HA -0.022 4.077 4.350 -0.419 0.000 0.197 15 E C 0.128 176.701 176.600 -0.045 0.000 1.022 15 E CA 0.576 56.836 56.400 -0.233 0.000 0.890 15 E CB 0.619 30.183 29.700 -0.226 0.000 0.918 15 E HN -0.444 7.849 8.360 0.061 0.103 0.496 16 N N -1.452 117.285 118.700 0.063 0.000 2.258 16 N HA 0.017 4.765 4.740 0.014 0.000 0.183 16 N C 0.441 175.987 175.510 0.060 0.000 1.029 16 N CA 1.902 54.984 53.050 0.054 0.000 0.857 16 N CB 1.311 39.838 38.487 0.067 0.000 1.008 16 N HN -0.482 7.848 8.380 0.135 0.130 0.433 17 E N 0.841 121.114 120.200 0.122 0.000 2.652 17 E HA -0.155 4.180 4.350 -0.025 0.000 0.255 17 E C 0.706 177.282 176.600 -0.040 0.000 0.952 17 E CA 0.870 57.269 56.400 -0.002 0.000 0.947 17 E CB 0.576 30.159 29.700 -0.194 0.000 0.912 17 E HN -0.287 8.221 8.360 0.247 0.000 0.489 18 E N 6.146 126.311 120.200 -0.058 0.000 2.160 18 E HA -0.330 3.982 4.350 -0.064 0.000 0.195 18 E C 1.850 178.390 176.600 -0.101 0.000 0.991 18 E CA 3.027 59.388 56.400 -0.065 0.000 0.810 18 E CB -0.091 29.581 29.700 -0.047 0.000 0.742 18 E HN 0.642 8.970 8.360 -0.053 0.000 0.466 19 F N 0.617 120.398 119.950 -0.283 0.000 2.046 19 F HA -0.428 3.979 4.527 -0.200 0.000 0.297 19 F C 0.899 176.570 175.800 -0.214 0.000 1.123 19 F CA 4.523 62.339 58.000 -0.307 0.000 1.199 19 F CB 0.231 38.959 39.000 -0.453 0.000 0.972 19 F HN -0.072 8.517 8.300 -0.073 -0.333 0.474 20 F N -4.304 115.721 119.950 0.125 0.000 2.171 20 F HA -0.360 4.155 4.527 -0.019 0.000 0.300 20 F C 2.154 177.843 175.800 -0.185 0.000 1.090 20 F CA 2.469 60.473 58.000 0.006 0.000 1.293 20 F CB -0.976 38.102 39.000 0.131 0.000 1.013 20 F HN -0.440 7.592 8.300 -0.448 0.000 0.486 21 R N -2.295 118.195 120.500 -0.017 0.000 2.115 21 R HA -0.283 3.985 4.340 -0.121 0.000 0.230 21 R C 2.034 178.221 176.300 -0.188 0.000 1.111 21 R CA 1.965 58.000 56.100 -0.109 0.000 0.976 21 R CB -0.510 29.739 30.300 -0.085 0.000 0.870 21 R HN -0.211 7.996 8.270 0.011 0.070 0.445 22 K N -2.753 117.493 120.400 -0.256 0.000 2.097 22 K HA -0.229 3.952 4.320 -0.232 0.000 0.205 22 K C 1.994 178.302 176.600 -0.487 0.000 1.050 22 K CA 2.382 58.477 56.287 -0.320 0.000 0.938 22 K CB 0.102 32.391 32.500 -0.352 0.000 0.718 22 K HN -0.281 7.815 8.250 -0.258 0.000 0.442 23 L N -4.340 116.473 121.223 -0.683 0.000 2.240 23 L HA -0.206 2.918 4.340 -2.027 0.000 0.211 23 L C 0.768 177.221 176.870 -0.695 0.000 1.106 23 L CA 0.761 54.857 54.840 -1.240 0.000 0.793 23 L CB 0.072 41.459 42.059 -1.119 0.000 0.927 23 L HN -0.817 6.966 8.230 -0.523 0.133 0.446 24 S N -3.490 112.001 115.700 -0.347 0.000 3.381 24 S HA -0.479 3.886 4.470 -0.175 0.000 0.636 24 S C -0.724 173.803 174.600 -0.123 0.000 2.614 24 S CA 0.502 58.584 58.200 -0.196 0.000 2.810 24 S CB 0.011 63.113 63.200 -0.163 0.000 0.331 24 S HN 0.174 8.124 8.310 -0.303 0.179 1.788 25 R N 0.462 120.914 120.500 -0.080 0.000 2.574 25 R HA 0.113 4.444 4.340 -0.016 0.000 0.266 25 R C -0.130 176.146 176.300 -0.040 0.000 1.157 25 R CA -0.346 55.731 56.100 -0.038 0.000 1.187 25 R CB 0.977 31.263 30.300 -0.024 0.000 1.179 25 R HN 0.273 8.490 8.270 -0.089 0.000 0.600 26 E N -0.396 119.778 120.200 -0.043 0.000 3.111 26 E HA -0.379 4.003 4.350 -0.141 -0.116 0.230 26 E C -0.960 175.593 176.600 -0.078 0.000 1.035 26 E CA 1.112 57.461 56.400 -0.085 0.000 0.944 26 E CB -1.655 28.008 29.700 -0.061 0.000 0.919 26 E HN 0.126 8.471 8.360 -0.026 0.000 0.554 27 C N 4.099 123.352 119.300 -0.079 0.000 3.119 27 C HA 0.223 4.658 4.460 -0.042 0.000 0.359 27 C C -1.274 173.638 174.990 -0.130 0.000 1.486 27 C CA -1.527 57.469 59.018 -0.036 0.000 1.556 27 C CB 4.187 31.980 27.740 0.089 0.000 2.063 27 C HN 0.758 8.824 8.230 -0.094 0.108 0.454 28 E N 0.345 120.496 120.200 -0.083 0.000 2.301 28 E HA 0.484 4.853 4.350 -0.221 -0.152 0.275 28 E C -0.650 175.844 176.600 -0.177 0.000 1.030 28 E CA -0.419 55.899 56.400 -0.137 0.000 0.852 28 E CB 0.948 30.612 29.700 -0.060 0.000 1.060 28 E HN 0.159 8.508 8.360 -0.018 0.000 0.401 29 I N -1.359 119.050 120.570 -0.268 0.000 3.174 29 I HA 0.504 4.581 4.170 -0.355 -0.120 0.313 29 I C -2.273 173.753 176.117 -0.151 0.000 1.155 29 I CA -1.887 59.205 61.300 -0.347 0.000 0.977 29 I CB 4.052 41.712 38.000 -0.566 0.000 1.248 29 I HN 0.725 8.681 8.210 -0.236 0.113 0.453 30 K N -2.604 117.731 120.400 -0.109 0.000 2.502 30 K HA 0.490 4.810 4.320 0.000 0.000 0.257 30 K C -1.570 175.025 176.600 -0.008 0.000 0.938 30 K CA -1.396 54.875 56.287 -0.027 0.000 0.819 30 K CB 4.655 37.146 32.500 -0.016 0.000 1.333 30 K HN 0.461 8.497 8.250 -0.161 0.117 0.434 31 Y N 3.433 123.694 120.300 -0.064 0.000 2.379 31 Y HA -0.223 4.319 4.550 -0.012 0.000 0.337 31 Y C -0.146 175.689 175.900 -0.109 0.000 1.238 31 Y CA 1.961 60.023 58.100 -0.062 0.000 1.405 31 Y CB 1.206 39.618 38.460 -0.080 0.000 1.310 31 Y HN 0.496 8.861 8.280 0.142 0.000 0.569 32 T N 3.254 117.814 114.554 0.009 0.000 3.160 32 T HA 0.257 4.603 4.350 -0.007 0.000 0.346 32 T C -1.904 172.784 174.700 -0.019 0.000 1.027 32 T CA -1.162 60.927 62.100 -0.018 0.000 1.287 32 T CB 1.472 70.309 68.868 -0.053 0.000 0.997 32 T HN -0.079 8.009 8.240 -0.255 0.000 0.518 33 G N 2.277 111.023 108.800 -0.089 0.000 2.562 33 G HA2 0.283 4.202 3.960 -0.068 0.000 0.190 33 G HA3 0.283 4.066 3.960 -0.294 0.000 0.190 33 G C -0.927 173.719 174.900 -0.425 0.000 1.196 33 G CA 0.397 45.357 45.100 -0.233 0.000 0.986 33 G HN -0.714 7.509 8.290 -0.113 0.000 0.512 34 F N 0.965 120.975 119.950 0.100 0.000 2.373 34 F HA -0.277 4.268 4.527 0.029 0.000 0.300 34 F C 1.207 177.000 175.800 -0.012 0.000 1.080 34 F CA 1.699 59.717 58.000 0.031 0.000 1.417 34 F CB -1.012 37.997 39.000 0.015 0.000 1.070 34 F HN 0.339 7.980 8.300 -1.098 0.000 0.546 35 R N -2.824 117.129 120.500 -0.912 0.000 2.211 35 R HA -0.413 3.801 4.340 -0.210 0.000 0.240 35 R C 0.193 176.388 176.300 -0.174 0.000 1.144 35 R CA 2.086 57.947 56.100 -0.397 0.000 0.992 35 R CB -1.327 28.723 30.300 -0.418 0.000 0.869 35 R HN -0.188 6.842 8.270 -2.022 0.027 0.462 36 D N -2.941 117.374 120.400 -0.142 0.000 2.392 36 D HA -0.107 4.504 4.640 -0.049 0.000 0.228 36 D C 0.534 176.820 176.300 -0.023 0.000 1.003 36 D CA 1.537 55.501 54.000 -0.059 0.000 0.917 36 D CB 0.012 40.786 40.800 -0.044 0.000 0.890 36 D HN -0.243 7.856 8.370 -0.200 0.151 0.532 37 R N -0.232 120.258 120.500 -0.015 0.000 2.905 37 R HA 0.060 4.406 4.340 0.010 0.000 0.273 37 R C -1.488 174.811 176.300 -0.000 0.000 1.033 37 R CA -1.519 54.582 56.100 0.001 0.000 1.182 37 R CB -1.361 28.947 30.300 0.014 0.000 1.097 37 R HN -0.556 7.619 8.270 -0.028 0.078 0.504 38 P HA -0.036 4.420 4.420 0.060 0.000 0.271 38 P C -1.010 176.285 177.300 -0.008 0.000 1.233 38 P CA -0.082 63.036 63.100 0.030 0.000 0.789 38 P CB 0.655 32.371 31.700 0.026 0.000 0.951 39 H N 0.133 119.191 119.070 -0.020 0.000 2.690 39 H HA -0.124 4.418 4.556 -0.025 0.000 0.365 39 H C 0.388 175.712 175.328 -0.007 0.000 1.142 39 H CA 1.901 57.936 56.048 -0.021 0.000 1.417 39 H CB 0.965 30.709 29.762 -0.032 0.000 1.446 39 H HN 0.171 8.564 8.280 0.187 0.000 0.599 40 E N 0.762 120.907 120.200 -0.093 0.000 3.320 40 E HA -0.239 4.115 4.350 0.007 0.000 0.130 40 E C -0.491 176.059 176.600 -0.083 0.000 0.690 40 E CA 1.713 58.090 56.400 -0.038 0.000 3.031 40 E CB -0.484 29.210 29.700 -0.010 0.000 1.261 40 E HN 0.336 8.519 8.360 -0.295 0.000 0.759 41 E N 0.602 120.743 120.200 -0.098 0.000 2.140 41 E HA -0.099 4.221 4.350 -0.049 0.000 0.191 41 E C 1.835 178.383 176.600 -0.087 0.000 0.973 41 E CA 1.718 58.076 56.400 -0.070 0.000 0.829 41 E CB 0.481 30.155 29.700 -0.044 0.000 0.781 41 E HN 0.267 8.567 8.360 -0.099 0.000 0.466 42 R N -1.942 118.460 120.500 -0.162 0.000 2.193 42 R HA -0.299 4.065 4.340 0.040 0.000 0.229 42 R C 2.423 178.695 176.300 -0.046 0.000 1.110 42 R CA 2.719 58.763 56.100 -0.093 0.000 0.988 42 R CB -0.813 29.374 30.300 -0.188 0.000 0.871 42 R HN -0.071 8.070 8.270 -0.216 0.000 0.458 43 Q N -0.928 118.804 119.800 -0.113 0.000 1.993 43 Q HA -0.257 4.096 4.340 0.022 0.000 0.202 43 Q C 2.054 178.142 176.000 0.146 0.000 0.984 43 Q CA 3.439 59.256 55.803 0.023 0.000 0.837 43 Q CB -0.578 28.165 28.738 0.008 0.000 0.902 43 Q HN 0.062 8.159 8.270 -0.203 0.051 0.423 44 T N 1.480 116.066 114.554 0.054 0.000 2.737 44 T HA -0.282 4.097 4.350 0.048 0.000 0.265 44 T C 1.683 176.368 174.700 -0.024 0.000 1.038 44 T CA 3.971 66.086 62.100 0.024 0.000 1.144 44 T CB -0.334 68.529 68.868 -0.009 0.000 0.866 44 T HN -0.580 7.665 8.240 0.009 0.000 0.434 45 R N 2.017 122.488 120.500 -0.050 0.000 2.105 45 R HA -0.304 4.053 4.340 -0.216 -0.147 0.239 45 R C 1.617 177.768 176.300 -0.248 0.000 1.135 45 R CA 2.885 58.880 56.100 -0.174 0.000 0.967 45 R CB -0.617 29.588 30.300 -0.158 0.000 0.861 45 R HN -0.031 8.221 8.270 -0.029 0.000 0.442 46 F N 0.131 119.982 119.950 -0.164 0.000 2.069 46 F HA -0.403 4.090 4.527 -0.056 0.000 0.298 46 F C 1.691 177.398 175.800 -0.154 0.000 1.113 46 F CA 4.137 62.064 58.000 -0.122 0.000 1.214 46 F CB -0.413 38.523 39.000 -0.107 0.000 0.978 46 F HN -0.005 8.220 8.300 0.217 0.206 0.474 47 Q N -3.685 115.831 119.800 -0.474 0.000 2.364 47 Q HA -0.266 3.579 4.340 -0.825 0.000 0.207 47 Q C 0.209 175.994 176.000 -0.359 0.000 0.970 47 Q CA 2.271 57.758 55.803 -0.528 0.000 0.888 47 Q CB -0.518 28.070 28.738 -0.249 0.000 0.951 47 Q HN -0.063 8.180 8.270 -0.045 0.000 0.469 48 N N -1.646 116.872 118.700 -0.304 0.000 2.290 48 N HA -0.117 4.487 4.740 -0.227 0.000 0.179 48 N C 0.930 176.244 175.510 -0.327 0.000 1.016 48 N CA 1.920 54.807 53.050 -0.272 0.000 0.871 48 N CB 0.338 38.686 38.487 -0.231 0.000 0.987 48 N HN -0.791 7.245 8.380 -0.284 0.174 0.431 49 A N 0.963 123.513 122.820 -0.451 0.000 1.929 49 A HA -0.235 3.879 4.320 -0.343 0.000 0.216 49 A C 1.579 179.011 177.584 -0.253 0.000 1.176 49 A CA 3.052 54.836 52.037 -0.422 0.000 0.628 49 A CB -0.493 17.981 19.000 -0.876 0.000 0.816 49 A HN 0.553 8.272 8.150 -0.535 0.111 0.444 50 C N -4.819 114.266 119.300 -0.359 0.000 2.419 50 C HA -0.229 3.827 4.460 -0.672 0.000 0.281 50 C C 0.343 175.012 174.990 -0.535 0.000 1.336 50 C CA 3.950 62.630 59.018 -0.563 0.000 1.770 50 C CB -0.340 27.001 27.740 -0.666 0.000 1.929 50 C HN 0.120 8.092 8.230 -0.430 0.000 0.509 51 R N -1.206 119.082 120.500 -0.354 0.000 2.223 51 R HA -0.070 4.115 4.340 -0.257 0.000 0.198 51 R C 1.635 177.817 176.300 -0.196 0.000 0.984 51 R CA 1.787 57.734 56.100 -0.254 0.000 1.018 51 R CB 0.066 30.243 30.300 -0.204 0.000 0.945 51 R HN -0.486 7.460 8.270 -0.331 0.126 0.479 52 D N -2.358 117.935 120.400 -0.179 0.000 2.158 52 D HA -0.294 4.288 4.640 -0.096 0.000 0.197 52 D C 0.103 176.354 176.300 -0.081 0.000 0.995 52 D CA 3.381 57.316 54.000 -0.107 0.000 0.846 52 D CB 0.752 41.505 40.800 -0.078 0.000 0.941 52 D HN -0.255 7.888 8.370 -0.213 0.099 0.456 53 G N -4.134 104.612 108.800 -0.091 0.000 2.253 53 G HA2 -0.297 3.599 3.960 -0.106 0.000 0.190 53 G HA3 -0.297 3.631 3.960 -0.053 0.000 0.190 53 G C -2.565 172.487 174.900 0.254 0.000 1.274 53 G CA -0.700 44.386 45.100 -0.023 0.000 1.275 53 G HN -0.857 7.327 8.290 -0.152 0.014 0.518 54 R N 1.633 122.421 120.500 0.479 0.000 2.817 54 R HA -0.191 4.624 4.340 0.571 -0.133 0.264 54 R C -0.848 175.668 176.300 0.361 0.000 1.009 54 R CA 0.424 56.805 56.100 0.468 0.000 1.133 54 R CB -0.349 30.138 30.300 0.312 0.000 1.013 54 R HN 0.150 8.807 8.270 0.646 0.000 0.453 55 S N -0.373 115.518 115.700 0.318 0.000 3.070 55 S HA 0.227 4.869 4.470 0.286 0.000 0.320 55 S C -2.195 172.452 174.600 0.079 0.000 1.215 55 S CA -0.647 57.719 58.200 0.276 0.000 0.956 55 S CB 2.877 66.338 63.200 0.435 0.000 1.337 55 S HN 0.442 8.766 8.310 0.218 0.117 0.639 56 E N 0.972 121.160 120.200 -0.019 0.000 2.260 56 E HA 0.481 4.882 4.350 -0.164 -0.150 0.266 56 E C -1.759 174.576 176.600 -0.442 0.000 0.887 56 E CA -0.743 55.563 56.400 -0.156 0.000 0.777 56 E CB 2.559 32.239 29.700 -0.033 0.000 1.205 56 E HN 0.084 8.476 8.360 0.053 0.000 0.414 57 I N 4.586 124.894 120.570 -0.436 0.000 2.769 57 I HA 0.510 4.350 4.170 -0.550 0.000 0.298 57 I C -2.455 173.550 176.117 -0.186 0.000 1.128 57 I CA -1.257 59.754 61.300 -0.483 0.000 1.031 57 I CB 4.888 42.501 38.000 -0.646 0.000 1.235 57 I HN 0.980 9.010 8.210 -0.300 0.000 0.423 58 A N 2.698 125.455 122.820 -0.105 0.000 2.346 58 A HA 0.829 5.414 4.320 0.125 -0.190 0.313 58 A C -1.361 176.193 177.584 -0.050 0.000 1.140 58 A CA -2.726 49.324 52.037 0.022 0.000 0.826 58 A CB 3.585 22.596 19.000 0.018 0.000 1.332 58 A HN 1.083 9.037 8.150 -0.144 0.110 0.457 59 F N -3.256 116.716 119.950 0.036 0.000 2.410 59 F HA 0.081 4.622 4.527 0.024 0.000 0.324 59 F C 0.985 176.777 175.800 -0.014 0.000 1.093 59 F CA 0.841 58.845 58.000 0.007 0.000 1.028 59 F CB 2.126 41.105 39.000 -0.035 0.000 1.309 59 F HN -0.302 8.149 8.300 0.335 0.050 0.499 60 V N 1.689 121.677 119.914 0.124 0.000 2.788 60 V HA -0.211 3.941 4.120 0.054 0.000 0.241 60 V C 0.437 176.581 176.094 0.084 0.000 1.083 60 V CA 1.717 64.060 62.300 0.071 0.000 1.103 60 V CB 0.583 32.419 31.823 0.023 0.000 0.800 60 V HN 0.587 8.767 8.190 0.126 0.085 0.476 61 A N -0.452 122.438 122.820 0.116 0.000 1.883 61 A HA -0.293 4.045 4.320 0.029 0.000 0.217 61 A C 1.446 179.035 177.584 0.009 0.000 1.186 61 A CA 2.755 54.822 52.037 0.050 0.000 0.624 61 A CB -0.130 18.898 19.000 0.047 0.000 0.822 61 A HN -0.441 7.820 8.150 0.185 0.000 0.444 62 T N -2.417 112.135 114.554 -0.003 0.000 2.990 62 T HA -0.000 4.329 4.350 -0.035 0.000 0.250 62 T C -0.403 174.296 174.700 -0.002 0.000 1.041 62 T CA -0.329 61.748 62.100 -0.038 0.000 1.010 62 T CB 0.787 69.584 68.868 -0.118 0.000 1.003 62 T HN -0.181 8.070 8.240 0.018 0.000 0.499 63 G N 0.785 109.619 108.800 0.058 0.000 2.289 63 G HA2 -0.283 3.967 3.960 0.086 0.000 0.280 63 G HA3 -0.283 3.699 3.960 0.037 0.000 0.280 63 G C -0.868 174.069 174.900 0.061 0.000 1.089 63 G CA 0.324 45.463 45.100 0.065 0.000 0.939 63 G HN 0.061 8.397 8.290 0.106 0.018 0.499 64 T N 1.662 116.273 114.554 0.095 0.000 2.891 64 T HA -0.041 4.321 4.350 0.020 0.000 0.315 64 T C -0.817 173.974 174.700 0.151 0.000 1.054 64 T CA -0.241 61.888 62.100 0.047 0.000 0.958 64 T CB 0.335 69.109 68.868 -0.157 0.000 1.008 64 T HN -0.364 7.990 8.240 0.189 0.000 0.521 65 N N 8.056 126.820 118.700 0.107 0.000 2.438 65 N HA -0.139 4.648 4.740 0.079 0.000 0.267 65 N C -1.020 174.569 175.510 0.131 0.000 1.222 65 N CA 0.826 53.931 53.050 0.092 0.000 0.930 65 N CB 0.406 38.923 38.487 0.050 0.000 1.083 65 N HN 0.251 8.678 8.380 0.078 0.000 0.476 66 L N 2.724 124.023 121.223 0.126 0.000 2.350 66 L HA 0.612 5.045 4.340 0.154 0.000 0.260 66 L C -2.207 174.660 176.870 -0.005 0.000 1.015 66 L CA -1.620 53.307 54.840 0.145 0.000 0.821 66 L CB 4.057 46.337 42.059 0.368 0.000 1.370 66 L HN 0.573 8.740 8.230 0.074 0.107 0.416 67 S N 1.478 117.168 115.700 -0.017 0.000 2.422 67 S HA 0.042 4.562 4.470 -0.080 -0.099 0.283 67 S C -0.882 173.622 174.600 -0.160 0.000 1.163 67 S CA -0.091 58.066 58.200 -0.073 0.000 1.054 67 S CB -0.147 63.029 63.200 -0.040 0.000 0.967 67 S HN 0.128 8.450 8.310 0.021 0.000 0.499 68 L N 5.731 126.785 121.223 -0.282 0.000 2.436 68 L HA 0.052 4.077 4.340 -0.526 0.000 0.265 68 L C -0.438 176.213 176.870 -0.365 0.000 1.168 68 L CA 0.103 54.639 54.840 -0.508 0.000 0.815 68 L CB 1.309 42.875 42.059 -0.822 0.000 1.109 68 L HN -0.103 7.879 8.230 -0.229 0.110 0.462 69 Q N 0.928 120.434 119.800 -0.491 0.000 2.771 69 Q HA 0.148 4.492 4.340 0.006 0.000 0.247 69 Q C -0.683 175.188 176.000 -0.216 0.000 0.986 69 Q CA -1.918 53.760 55.803 -0.209 0.000 0.713 69 Q CB 0.822 29.425 28.738 -0.226 0.000 1.241 69 Q HN 0.316 8.202 8.270 -0.640 0.000 0.488 70 F N 3.467 123.457 119.950 0.066 0.000 2.662 70 F HA -0.043 4.459 4.527 -0.041 0.000 0.365 70 F C -1.261 174.502 175.800 -0.061 0.000 1.222 70 F CA -0.180 57.840 58.000 0.032 0.000 1.315 70 F CB -1.506 37.492 39.000 -0.004 0.000 1.711 70 F HN 0.486 9.005 8.300 0.365 0.000 0.651 71 F N 0.597 120.505 119.950 -0.070 0.000 2.532 71 F HA 0.328 4.691 4.527 -0.273 0.000 0.365 71 F C -1.563 174.065 175.800 -0.287 0.000 1.112 71 F CA -2.535 55.217 58.000 -0.413 0.000 1.082 71 F CB 2.553 40.880 39.000 -1.121 0.000 1.319 71 F HN -0.193 8.124 8.300 0.127 0.059 0.457 72 P HA 0.097 4.600 4.420 0.139 0.000 0.286 72 P C -0.800 176.552 177.300 0.088 0.000 1.293 72 P CA -0.971 62.133 63.100 0.007 0.000 0.770 72 P CB 0.980 32.535 31.700 -0.241 0.000 1.206 73 A N -1.509 121.397 122.820 0.142 0.000 1.972 73 A HA -0.258 4.293 4.320 0.385 0.000 0.219 73 A C 0.257 178.032 177.584 0.318 0.000 1.169 73 A CA 2.132 54.321 52.037 0.254 0.000 0.635 73 A CB -0.380 18.706 19.000 0.143 0.000 0.810 73 A HN 0.432 8.632 8.150 0.083 0.000 0.446 74 S N -1.231 114.583 115.700 0.191 0.000 2.411 74 S HA -0.089 4.518 4.470 0.228 0.000 0.304 74 S C -0.800 173.959 174.600 0.265 0.000 1.098 74 S CA -1.271 57.046 58.200 0.195 0.000 1.068 74 S CB -0.283 62.959 63.200 0.070 0.000 1.032 74 S HN -0.566 7.785 8.310 0.095 0.015 0.511 75 W N 6.175 127.537 121.300 0.104 0.000 2.170 75 W HA -0.026 4.781 4.660 0.244 0.000 0.336 75 W C -0.281 176.286 176.519 0.079 0.000 1.283 75 W CA 0.800 58.281 57.345 0.227 0.000 1.224 75 W CB 0.171 29.865 29.460 0.390 0.000 1.132 75 W HN 0.065 8.653 8.180 0.680 0.000 0.571 76 Q N 2.390 122.227 119.800 0.062 0.000 2.361 76 Q HA 0.063 4.451 4.340 0.080 0.000 0.182 76 Q C 1.395 177.417 176.000 0.038 0.000 0.650 76 Q CA 0.432 56.223 55.803 -0.021 0.000 0.842 76 Q CB 1.279 29.919 28.738 -0.165 0.000 1.211 76 Q HN -0.048 8.023 8.270 -0.332 0.000 0.502 77 G N -0.333 108.341 108.800 -0.209 0.000 2.353 77 G HA2 -0.437 3.551 3.960 0.046 0.000 0.258 77 G HA3 -0.437 3.750 3.960 0.378 0.000 0.258 77 G C -0.135 174.782 174.900 0.028 0.000 1.013 77 G CA 1.122 46.274 45.100 0.087 0.000 0.622 77 G HN 0.629 8.447 8.290 -0.786 0.000 0.535 78 E N 2.359 122.554 120.200 -0.008 0.000 2.346 78 E HA -0.046 4.309 4.350 0.007 0.000 0.317 78 E C -0.925 175.644 176.600 -0.052 0.000 1.404 78 E CA -2.007 54.386 56.400 -0.012 0.000 1.534 78 E CB -1.831 27.871 29.700 0.003 0.000 1.309 78 E HN -0.509 7.709 8.360 -0.004 0.139 0.499 79 Q N 0.395 120.154 119.800 -0.067 0.000 2.447 79 Q HA -0.578 3.879 4.340 -0.100 -0.177 0.348 79 Q C -0.469 175.471 176.000 -0.100 0.000 1.421 79 Q CA 0.998 56.749 55.803 -0.086 0.000 0.978 79 Q CB -1.108 27.588 28.738 -0.070 0.000 1.191 79 Q HN -0.317 7.839 8.270 -0.054 0.081 0.371 80 R N -1.739 118.685 120.500 -0.127 0.000 1.225 80 R HA -0.391 3.858 4.340 -0.151 0.000 0.408 80 R C -0.975 175.263 176.300 -0.104 0.000 1.351 80 R CA 1.455 57.480 56.100 -0.126 0.000 1.350 80 R CB 0.102 30.334 30.300 -0.113 0.000 3.742 80 R HN -0.084 8.096 8.270 -0.149 0.000 0.480 81 Q N 4.834 124.567 119.800 -0.112 0.000 2.875 81 Q HA 0.073 4.370 4.340 -0.072 0.000 0.285 81 Q C -0.231 175.716 176.000 -0.089 0.000 1.123 81 Q CA 0.353 56.103 55.803 -0.089 0.000 0.476 81 Q CB 0.840 29.528 28.738 -0.083 0.000 4.981 81 Q HN 0.276 8.461 8.270 -0.141 0.000 0.362 82 T N -0.065 114.429 114.554 -0.100 0.000 3.317 82 T HA 0.371 4.676 4.350 -0.076 0.000 0.361 82 T C -1.479 173.143 174.700 -0.131 0.000 1.499 82 T CA -1.975 60.071 62.100 -0.090 0.000 1.529 82 T CB 0.141 68.971 68.868 -0.064 0.000 0.997 82 T HN 0.092 8.265 8.240 -0.111 0.000 0.624 83 P HA 0.185 4.402 4.420 -0.339 0.000 0.328 83 P C -0.726 176.524 177.300 -0.083 0.000 1.305 83 P CA -1.349 61.595 63.100 -0.260 0.000 0.745 83 P CB 1.118 32.557 31.700 -0.435 0.000 1.462 84 S N -1.667 114.041 115.700 0.012 0.000 2.640 84 S HA -0.031 4.465 4.470 0.043 0.000 0.262 84 S C 1.776 176.447 174.600 0.119 0.000 1.232 84 S CA -0.198 58.059 58.200 0.095 0.000 0.988 84 S CB 0.566 63.870 63.200 0.172 0.000 1.034 84 S HN 0.207 8.537 8.310 0.033 0.000 0.569 85 R N 1.414 121.973 120.500 0.099 0.000 2.082 85 R HA -0.212 4.177 4.340 0.082 0.000 0.228 85 R C 1.744 178.144 176.300 0.166 0.000 1.140 85 R CA 2.610 58.768 56.100 0.098 0.000 0.920 85 R CB -0.336 29.994 30.300 0.051 0.000 0.828 85 R HN 0.452 8.775 8.270 0.087 0.000 0.430 86 E N -2.556 117.756 120.200 0.186 0.000 2.209 86 E HA -0.281 4.254 4.350 0.309 0.000 0.196 86 E C 1.348 178.125 176.600 0.294 0.000 0.993 86 E CA 2.354 58.909 56.400 0.259 0.000 0.819 86 E CB -0.266 29.571 29.700 0.229 0.000 0.745 86 E HN 0.207 8.652 8.360 0.141 0.000 0.477 87 Y N -3.454 116.956 120.300 0.183 0.000 2.062 87 Y HA -0.241 4.675 4.550 0.275 -0.202 0.272 87 Y C -0.143 175.889 175.900 0.221 0.000 1.117 87 Y CA 2.934 61.162 58.100 0.213 0.000 1.095 87 Y CB 1.004 39.543 38.460 0.132 0.000 0.985 87 Y HN -0.465 7.974 8.280 0.357 0.055 0.479 88 V N -4.689 115.452 119.914 0.379 0.000 2.777 88 V HA 0.081 4.200 4.120 -0.001 0.000 0.306 88 V C -1.909 174.216 176.094 0.053 0.000 1.112 88 V CA -0.948 61.420 62.300 0.113 0.000 0.917 88 V CB 3.232 35.087 31.823 0.054 0.000 1.018 88 V HN -0.871 7.550 8.190 0.385 0.000 0.426 89 D N 5.487 125.879 120.400 -0.013 0.000 4.465 89 D HA -0.262 4.348 4.640 -0.050 0.000 0.244 89 D C -1.586 174.721 176.300 0.012 0.000 1.062 89 D CA 1.492 55.473 54.000 -0.032 0.000 1.227 89 D CB 0.226 40.981 40.800 -0.075 0.000 0.829 89 D HN 0.600 8.944 8.370 -0.043 0.000 0.402 90 L N -1.121 120.124 121.223 0.037 0.000 3.209 90 L HA 0.298 4.659 4.340 0.035 0.000 0.279 90 L C 0.537 177.429 176.870 0.036 0.000 1.301 90 L CA -1.437 53.432 54.840 0.048 0.000 1.004 90 L CB -1.458 40.651 42.059 0.083 0.000 1.402 90 L HN -0.147 8.110 8.230 0.045 0.000 0.577 91 E N -0.365 119.848 120.200 0.021 0.000 3.991 91 E HA -0.398 3.956 4.350 0.007 0.000 0.331 91 E C -0.814 175.805 176.600 0.032 0.000 0.628 91 E CA 1.531 57.941 56.400 0.017 0.000 1.192 91 E CB -0.231 29.475 29.700 0.010 0.000 1.683 91 E HN 0.609 8.907 8.360 0.010 0.068 0.416 92 R N -2.617 117.918 120.500 0.058 0.000 7.250 92 R HA -0.261 4.150 4.340 0.118 0.000 0.320 92 R C -1.929 174.432 176.300 0.101 0.000 0.850 92 R CA 0.192 56.347 56.100 0.091 0.000 1.796 92 R CB 0.075 30.422 30.300 0.078 0.000 1.710 92 R HN -0.352 7.802 8.270 0.062 0.153 0.923 93 E N 4.034 124.328 120.200 0.156 0.000 2.602 93 E HA 0.127 4.529 4.350 0.087 0.000 0.255 93 E C 0.390 177.064 176.600 0.123 0.000 1.268 93 E CA -0.573 55.917 56.400 0.151 0.000 1.007 93 E CB 1.895 31.771 29.700 0.295 0.000 1.208 93 E HN 0.029 8.513 8.360 0.207 0.000 0.584 94 A N 0.494 123.368 122.820 0.091 0.000 3.017 94 A HA -0.155 4.189 4.320 0.040 0.000 0.283 94 A C 0.008 177.626 177.584 0.057 0.000 1.892 94 A CA 1.076 53.142 52.037 0.049 0.000 1.469 94 A CB -2.149 16.856 19.000 0.009 0.000 0.999 94 A HN 0.235 8.438 8.150 0.088 0.000 0.605 95 G N 1.180 110.025 108.800 0.076 0.000 2.212 95 G HA2 -0.388 3.629 3.960 0.095 0.000 0.267 95 G HA3 -0.388 3.615 3.960 0.071 0.000 0.267 95 G C -1.171 173.807 174.900 0.129 0.000 1.002 95 G CA 0.680 45.834 45.100 0.091 0.000 0.729 95 G HN 0.196 8.500 8.290 0.078 0.033 0.517 96 K N -4.509 115.989 120.400 0.164 0.000 2.283 96 K HA 0.560 5.178 4.320 0.235 -0.157 0.257 96 K C -2.601 174.181 176.600 0.304 0.000 1.066 96 K CA -2.165 54.255 56.287 0.223 0.000 0.891 96 K CB 3.599 36.197 32.500 0.163 0.000 1.438 96 K HN -0.917 7.240 8.250 0.159 0.189 0.464 97 V N -2.570 117.565 119.914 0.368 0.000 3.159 97 V HA 0.282 4.661 4.120 0.432 0.000 0.308 97 V C -2.520 173.793 176.094 0.365 0.000 1.190 97 V CA -2.294 60.251 62.300 0.408 0.000 1.037 97 V CB 4.289 36.332 31.823 0.367 0.000 1.060 97 V HN 0.165 8.464 8.190 0.353 0.102 0.437 98 Y N 1.392 121.862 120.300 0.283 0.000 2.409 98 Y HA 0.479 5.418 4.550 0.393 -0.153 0.339 98 Y C -1.177 174.897 175.900 0.290 0.000 1.033 98 Y CA -1.284 57.002 58.100 0.310 0.000 1.094 98 Y CB 2.775 41.381 38.460 0.244 0.000 1.210 98 Y HN 0.219 8.828 8.280 0.549 0.000 0.456 99 L N -2.331 119.154 121.223 0.437 0.000 2.424 99 L HA 0.551 5.352 4.340 0.417 -0.211 0.258 99 L C -1.758 175.411 176.870 0.498 0.000 0.995 99 L CA -1.377 53.765 54.840 0.503 0.000 0.821 99 L CB 5.178 47.623 42.059 0.642 0.000 1.383 99 L HN 0.786 9.253 8.230 0.395 0.000 0.410 100 K N 0.658 121.276 120.400 0.363 0.000 2.604 100 K HA 0.357 5.036 4.320 0.271 -0.197 0.313 100 K C -2.480 173.906 176.600 -0.357 0.000 1.206 100 K CA 0.421 56.774 56.287 0.111 0.000 1.059 100 K CB 2.826 35.388 32.500 0.102 0.000 1.363 100 K HN 0.030 8.564 8.250 0.473 0.000 0.494 101 A N 6.113 128.745 122.820 -0.314 0.000 2.522 101 A HA 0.563 4.364 4.320 -0.864 0.000 0.285 101 A C -3.176 174.244 177.584 -0.274 0.000 1.198 101 A CA -2.396 49.258 52.037 -0.637 0.000 0.742 101 A CB 2.304 20.536 19.000 -1.279 0.000 1.176 101 A HN 1.037 9.106 8.150 0.046 0.109 0.444 102 P HA 0.066 4.606 4.420 -0.063 -0.158 0.267 102 P C -1.083 176.170 177.300 -0.079 0.000 1.209 102 P CA -0.218 62.837 63.100 -0.075 0.000 0.763 102 P CB 0.127 31.814 31.700 -0.022 0.000 0.816 103 M N 2.102 121.682 119.600 -0.034 0.000 2.598 103 M HA 0.366 4.822 4.480 -0.041 0.000 0.317 103 M C -0.904 175.414 176.300 0.030 0.000 1.201 103 M CA -0.739 54.563 55.300 0.004 0.000 0.971 103 M CB 3.020 35.679 32.600 0.099 0.000 1.657 103 M HN 0.099 8.264 8.290 -0.031 0.106 0.470 104 I N 1.469 122.074 120.570 0.057 0.000 2.782 104 I HA 0.309 4.765 4.170 0.081 -0.237 0.279 104 I C -0.670 175.497 176.117 0.084 0.000 1.247 104 I CA -0.922 60.427 61.300 0.082 0.000 1.062 104 I CB -0.681 37.378 38.000 0.099 0.000 1.421 104 I HN 0.249 8.482 8.210 0.039 0.000 0.558 105 L N 4.659 125.965 121.223 0.138 0.000 1.947 105 L HA -0.094 4.201 4.340 -0.075 0.000 0.211 105 L C 0.649 177.526 176.870 0.012 0.000 1.098 105 L CA 1.899 56.755 54.840 0.028 0.000 0.767 105 L CB -0.318 41.753 42.059 0.019 0.000 0.891 105 L HN -0.362 8.012 8.230 0.240 0.000 0.436 106 N N -1.954 116.803 118.700 0.095 0.000 2.457 106 N HA -0.110 4.623 4.740 -0.013 0.000 0.180 106 N C 0.042 175.607 175.510 0.091 0.000 1.050 106 N CA 0.871 53.958 53.050 0.061 0.000 0.906 106 N CB 0.596 39.143 38.487 0.100 0.000 0.968 106 N HN 0.035 8.568 8.380 0.255 0.000 0.445 107 G N -2.618 106.256 108.800 0.123 0.000 2.181 107 G HA2 -0.195 3.943 3.960 0.087 0.000 0.152 107 G HA3 -0.195 3.732 3.960 0.096 0.091 0.152 107 G C -2.552 172.438 174.900 0.150 0.000 1.026 107 G CA -0.204 44.963 45.100 0.112 0.000 0.699 107 G HN -0.413 7.903 8.290 0.154 0.067 0.497 108 V N -0.333 119.697 119.914 0.193 0.000 2.407 108 V HA 0.288 4.691 4.120 0.141 -0.198 0.291 108 V C 0.163 176.248 176.094 -0.015 0.000 1.018 108 V CA -2.544 59.843 62.300 0.145 0.000 0.842 108 V CB 1.339 33.305 31.823 0.238 0.000 0.996 108 V HN -0.468 7.854 8.190 0.221 0.000 0.426 109 C N 9.483 128.682 119.300 -0.168 0.000 2.551 109 C HA 0.023 4.594 4.460 -0.150 -0.201 0.378 109 C C 0.122 174.784 174.990 -0.547 0.000 1.101 109 C CA 0.313 59.157 59.018 -0.290 0.000 1.360 109 C CB -1.769 25.790 27.740 -0.301 0.000 1.895 109 C HN 0.284 8.689 8.230 -0.164 -0.273 0.540 110 V N 1.291 120.982 119.914 -0.372 0.000 3.214 110 V HA 0.315 4.128 4.120 -0.617 -0.063 0.306 110 V C -1.406 174.542 176.094 -0.243 0.000 1.078 110 V CA -2.064 59.992 62.300 -0.406 0.000 1.077 110 V CB 1.298 32.916 31.823 -0.343 0.000 1.121 110 V HN 0.258 8.314 8.190 -0.202 0.013 0.468 111 I N 0.009 120.472 120.570 -0.178 0.000 2.339 111 I HA 0.112 4.261 4.170 -0.035 0.000 0.290 111 I C -1.860 174.312 176.117 0.092 0.000 0.994 111 I CA -0.686 60.588 61.300 -0.043 0.000 1.191 111 I CB 1.235 39.204 38.000 -0.051 0.000 1.343 111 I HN 0.531 8.486 8.210 -0.224 0.121 0.458 112 W N 10.352 131.613 121.300 -0.064 0.000 2.316 112 W HA 0.241 5.099 4.660 0.086 -0.146 0.311 112 W C -2.048 174.449 176.519 -0.037 0.000 1.217 112 W CA -0.620 56.726 57.345 0.003 0.000 1.199 112 W CB 2.203 31.663 29.460 -0.000 0.000 1.202 112 W HN 0.721 8.908 8.180 0.206 0.116 0.528 113 K N 4.474 124.736 120.400 -0.231 0.000 2.433 113 K HA 0.991 5.541 4.320 0.136 -0.149 0.252 113 K C -1.557 174.505 176.600 -0.896 0.000 1.015 113 K CA -2.070 54.073 56.287 -0.241 0.000 0.860 113 K CB 4.406 36.861 32.500 -0.075 0.000 1.359 113 K HN 0.971 8.894 8.250 -0.545 0.000 0.452 114 G N -2.050 106.493 108.800 -0.429 0.000 2.322 114 G HA2 0.418 4.050 3.960 -0.540 0.000 0.295 114 G HA3 0.418 3.969 3.960 -0.779 -0.058 0.295 114 G C -3.468 171.323 174.900 -0.182 0.000 1.369 114 G CA 0.783 45.581 45.100 -0.505 0.000 0.821 114 G HN 0.250 8.528 8.290 -0.020 0.000 0.536 115 W N -2.697 118.406 121.300 -0.327 0.000 2.587 115 W HA 0.832 5.378 4.660 -0.416 -0.136 0.324 115 W C -2.380 174.068 176.519 -0.119 0.000 1.040 115 W CA -3.124 53.940 57.345 -0.469 0.000 1.222 115 W CB 2.199 31.007 29.460 -1.086 0.000 1.381 115 W HN 0.896 8.441 8.180 -0.880 0.107 0.483 116 I N 2.953 123.678 120.570 0.258 0.000 2.328 116 I HA 0.157 4.424 4.170 0.162 0.000 0.287 116 I C -1.200 175.094 176.117 0.294 0.000 1.012 116 I CA -2.069 59.395 61.300 0.275 0.000 1.195 116 I CB 1.165 39.412 38.000 0.412 0.000 1.350 116 I HN 0.554 8.956 8.210 0.320 0.000 0.464 117 D N 7.894 128.476 120.400 0.304 0.000 2.443 117 D HA -0.098 4.690 4.640 0.247 0.000 0.239 117 D C 0.606 177.020 176.300 0.190 0.000 1.136 117 D CA 0.814 54.977 54.000 0.270 0.000 0.879 117 D CB 1.967 42.924 40.800 0.262 0.000 1.195 117 D HN -0.166 8.390 8.370 0.311 0.000 0.443 118 L N 2.718 124.033 121.223 0.152 0.000 2.622 118 L HA -0.217 4.052 4.340 -0.118 0.000 0.233 118 L C 0.809 177.733 176.870 0.089 0.000 1.156 118 L CA 0.629 55.506 54.840 0.062 0.000 0.866 118 L CB -0.870 41.266 42.059 0.129 0.000 0.980 118 L HN 0.289 8.515 8.230 0.177 0.110 0.448 119 H N -2.642 116.426 119.070 -0.004 0.000 2.293 119 H HA -0.223 4.326 4.556 -0.011 0.000 0.300 119 H C 1.122 176.393 175.328 -0.096 0.000 1.082 119 H CA 2.386 58.416 56.048 -0.030 0.000 1.308 119 H CB 0.336 30.075 29.762 -0.039 0.000 1.375 119 H HN -0.111 8.658 8.280 0.400 -0.249 0.495 120 R N -5.352 114.605 120.500 -0.904 0.000 2.541 120 R HA 0.267 4.450 4.340 -0.262 0.000 0.332 120 R C -1.503 174.593 176.300 -0.339 0.000 0.951 120 R CA -1.343 54.409 56.100 -0.581 0.000 1.136 120 R CB 1.709 31.588 30.300 -0.701 0.000 1.449 120 R HN -0.143 7.229 8.270 -1.497 0.000 0.531 121 L N -3.583 117.416 121.223 -0.373 0.000 3.610 121 L HA -0.395 3.802 4.340 -0.484 -0.148 0.425 121 L C -2.402 174.383 176.870 -0.143 0.000 1.254 121 L CA 0.313 54.916 54.840 -0.395 0.000 0.874 121 L CB -3.575 38.116 42.059 -0.614 0.000 1.932 121 L HN -0.093 7.939 8.230 -0.330 0.000 0.790 122 D N -2.719 117.651 120.400 -0.050 0.000 2.414 122 D HA 0.305 5.038 4.640 0.046 -0.066 0.241 122 D C -0.251 176.170 176.300 0.201 0.000 1.008 122 D CA -1.115 52.952 54.000 0.111 0.000 1.001 122 D CB 3.360 44.243 40.800 0.138 0.000 1.277 122 D HN -0.888 7.458 8.370 -0.039 0.000 0.538 123 G N -3.189 105.649 108.800 0.063 0.000 2.512 123 G HA2 0.307 4.313 3.960 0.078 0.000 0.181 123 G HA3 0.307 4.409 3.960 -0.007 -0.147 0.181 123 G C -2.466 172.251 174.900 -0.306 0.000 1.173 123 G CA 0.893 45.973 45.100 -0.033 0.000 0.988 123 G HN 0.320 8.611 8.290 0.002 0.000 0.485 124 M N 0.667 119.795 119.600 -0.786 0.000 2.530 124 M HA 0.793 5.060 4.480 -0.604 -0.150 0.307 124 M C -1.657 174.041 176.300 -1.003 0.000 1.161 124 M CA -1.010 53.701 55.300 -0.982 0.000 0.903 124 M CB 5.158 36.833 32.600 -1.541 0.000 1.711 124 M HN 0.636 8.291 8.290 -1.058 0.000 0.451 125 G N -0.558 107.784 108.800 -0.763 0.000 2.441 125 G HA2 0.792 4.315 3.960 -0.763 0.000 0.294 125 G HA3 0.792 4.132 3.960 -1.097 -0.039 0.294 125 G C -3.044 171.589 174.900 -0.445 0.000 1.393 125 G CA 0.347 44.965 45.100 -0.803 0.000 0.796 125 G HN 0.826 8.658 8.290 -0.577 0.112 0.494 126 C N -5.423 113.618 119.300 -0.432 0.000 3.241 126 C HA 0.581 5.173 4.460 0.220 0.000 0.354 126 C C -2.297 172.593 174.990 -0.167 0.000 1.462 126 C CA -1.475 57.497 59.018 -0.077 0.000 1.169 126 C CB 2.441 30.131 27.740 -0.085 0.000 1.618 126 C HN 0.828 8.543 8.230 -0.859 0.000 0.429 127 L N -2.672 118.542 121.223 -0.015 0.000 2.332 127 L HA 0.975 5.530 4.340 0.058 -0.180 0.269 127 L C -0.411 176.561 176.870 0.170 0.000 1.016 127 L CA -0.966 53.935 54.840 0.103 0.000 0.809 127 L CB 2.028 44.234 42.059 0.244 0.000 1.280 127 L HN 0.130 8.353 8.230 -0.011 0.000 0.447 128 E N -1.232 119.044 120.200 0.127 0.000 2.450 128 E HA 0.303 4.831 4.350 0.297 0.000 0.272 128 E C -1.860 174.497 176.600 -0.405 0.000 0.967 128 E CA -2.381 54.049 56.400 0.050 0.000 0.818 128 E CB 4.843 34.555 29.700 0.021 0.000 1.401 128 E HN 0.476 8.772 8.360 0.063 0.101 0.450 129 F N 0.630 120.076 119.950 -0.840 0.000 2.379 129 F HA 0.089 3.977 4.527 -1.066 0.000 0.332 129 F C -1.019 174.553 175.800 -0.381 0.000 1.096 129 F CA 0.226 57.690 58.000 -0.892 0.000 1.105 129 F CB 2.046 40.495 39.000 -0.918 0.000 1.189 129 F HN 0.148 8.295 8.300 -0.255 0.000 0.515 130 D N 6.879 126.769 120.400 -0.850 0.000 2.493 130 D HA 0.195 4.680 4.640 -0.258 0.000 0.235 130 D C -0.372 175.584 176.300 -0.574 0.000 1.117 130 D CA -1.310 52.386 54.000 -0.507 0.000 0.930 130 D CB -0.187 40.404 40.800 -0.348 0.000 1.010 130 D HN 0.389 7.888 8.370 -1.451 0.000 0.514 131 E N 5.695 125.785 120.200 -0.183 0.000 2.333 131 E HA -0.360 4.155 4.350 0.275 0.000 0.198 131 E C 0.966 177.577 176.600 0.019 0.000 1.007 131 E CA 2.843 59.299 56.400 0.093 0.000 0.845 131 E CB 0.359 30.196 29.700 0.228 0.000 0.766 131 E HN 0.461 8.801 8.360 -0.034 0.000 0.507 132 E N -0.588 119.589 120.200 -0.038 0.000 2.099 132 E HA -0.146 4.211 4.350 0.010 0.000 0.191 132 E C 2.135 178.711 176.600 -0.040 0.000 0.962 132 E CA 2.410 58.801 56.400 -0.016 0.000 0.826 132 E CB 0.169 29.867 29.700 -0.002 0.000 0.788 132 E HN -0.706 7.716 8.360 -0.075 -0.107 0.461 133 R N -0.056 120.393 120.500 -0.085 0.000 2.096 133 R HA -0.245 4.088 4.340 -0.013 0.000 0.235 133 R C 2.352 178.596 176.300 -0.093 0.000 1.127 133 R CA 2.488 58.547 56.100 -0.069 0.000 0.968 133 R CB -0.563 29.688 30.300 -0.081 0.000 0.861 133 R HN -0.063 8.499 8.270 -0.109 -0.357 0.440 134 A N -1.363 121.341 122.820 -0.193 0.000 1.908 134 A HA -0.192 4.061 4.320 -0.110 0.000 0.218 134 A C 2.060 179.643 177.584 -0.002 0.000 1.181 134 A CA 3.235 55.194 52.037 -0.129 0.000 0.627 134 A CB -0.791 18.091 19.000 -0.196 0.000 0.818 134 A HN 0.469 8.428 8.150 -0.317 0.001 0.445 135 Q N -1.796 118.015 119.800 0.017 0.000 2.084 135 Q HA -0.422 3.948 4.340 0.050 0.000 0.202 135 Q C 2.626 178.640 176.000 0.025 0.000 0.978 135 Q CA 3.060 58.884 55.803 0.036 0.000 0.844 135 Q CB -0.141 28.621 28.738 0.040 0.000 0.898 135 Q HN -0.216 7.977 8.270 0.002 0.077 0.426 136 Q N 0.074 119.884 119.800 0.016 0.000 2.119 136 Q HA -0.329 4.025 4.340 0.023 0.000 0.201 136 Q C 2.476 178.492 176.000 0.026 0.000 0.972 136 Q CA 3.333 59.150 55.803 0.023 0.000 0.847 136 Q CB -0.037 28.718 28.738 0.029 0.000 0.903 136 Q HN 0.174 8.362 8.270 0.005 0.085 0.433 137 E N -0.495 119.720 120.200 0.025 0.000 2.152 137 E HA -0.273 4.097 4.350 0.034 0.000 0.192 137 E C 2.471 179.086 176.600 0.026 0.000 0.983 137 E CA 2.604 59.022 56.400 0.030 0.000 0.818 137 E CB -0.340 29.379 29.700 0.032 0.000 0.758 137 E HN 0.301 8.559 8.360 0.014 0.110 0.467 138 D N -0.788 119.630 120.400 0.029 0.000 2.144 138 D HA -0.246 4.414 4.640 0.033 0.000 0.199 138 D C 1.943 178.257 176.300 0.024 0.000 0.984 138 D CA 3.233 57.252 54.000 0.032 0.000 0.834 138 D CB -0.161 40.665 40.800 0.042 0.000 0.955 138 D HN -0.324 8.063 8.370 0.028 0.000 0.465 139 A N -0.424 122.409 122.820 0.021 0.000 1.873 139 A HA -0.168 4.161 4.320 0.015 0.000 0.215 139 A C 1.791 179.381 177.584 0.009 0.000 1.186 139 A CA 2.813 54.859 52.037 0.016 0.000 0.616 139 A CB 0.097 19.106 19.000 0.016 0.000 0.823 139 A HN -0.306 7.771 8.150 0.024 0.087 0.442 140 L N -3.147 118.080 121.223 0.008 0.000 2.549 140 L HA -0.212 4.123 4.340 -0.008 0.000 0.229 140 L C 2.080 178.944 176.870 -0.009 0.000 1.158 140 L CA 1.329 56.167 54.840 -0.003 0.000 0.842 140 L CB -0.669 41.389 42.059 -0.003 0.000 0.952 140 L HN 0.257 8.385 8.230 0.014 0.111 0.452 141 A N -2.247 120.572 122.820 -0.000 0.000 2.223 141 A HA -0.118 4.198 4.320 -0.007 0.000 0.222 141 A C -0.993 176.589 177.584 -0.004 0.000 1.317 141 A CA -0.698 51.338 52.037 -0.001 0.000 0.985 141 A CB -1.557 17.448 19.000 0.009 0.000 0.858 141 A HN -0.529 7.444 8.150 0.007 0.181 0.496 142 Q N -2.819 116.976 119.800 -0.008 0.000 2.431 142 Q HA -0.461 3.874 4.340 -0.009 0.000 0.344 142 Q C -0.872 175.128 176.000 -0.002 0.000 1.384 142 Q CA 0.859 56.658 55.803 -0.008 0.000 0.984 142 Q CB -2.904 25.828 28.738 -0.011 0.000 1.204 142 Q HN -0.210 7.916 8.270 -0.012 0.137 0.392 143 Q N 0.000 119.801 119.800 0.002 0.000 2.315 143 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 143 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 143 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 143 Q HN 0.000 8.271 8.270 0.002 0.000 0.481