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 2dlq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVEC PTCHKKFLSK YYLKVHNRKH TGEKPFECPK CGKCYFRKEN DATA SEQUENCE LLEHEARNCM NRSEQVFTCS VCQETFRRRM ELRLHMVSHT GEMPYKCSSC DATA SEQUENCE SQQFMQKKDL QSHMIKLHSG PSSG 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 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N 1.830 117.519 115.700 -0.017 0.000 2.593 2 S HA 0.288 4.744 4.470 -0.024 0.000 0.300 2 S C -0.603 173.982 174.600 -0.025 0.000 1.267 2 S CA 1.458 59.644 58.200 -0.023 0.000 1.065 2 S CB 0.627 63.811 63.200 -0.027 0.000 0.807 2 S HN 0.145 8.446 8.310 -0.015 0.000 0.499 3 S N 1.028 116.711 115.700 -0.028 0.000 2.634 3 S HA 0.551 5.006 4.470 -0.025 0.000 0.296 3 S C -0.348 174.231 174.600 -0.034 0.000 1.104 3 S CA -0.764 57.421 58.200 -0.026 0.000 0.920 3 S CB 1.948 65.137 63.200 -0.019 0.000 1.111 3 S HN 0.462 8.755 8.310 -0.028 0.000 0.493 4 G N 0.571 109.352 108.800 -0.031 0.000 3.252 4 G HA2 0.299 4.232 3.960 -0.046 0.000 0.181 4 G HA3 0.299 4.233 3.960 -0.044 0.000 0.181 4 G C -2.110 172.778 174.900 -0.018 0.000 1.187 4 G CA 0.066 45.145 45.100 -0.036 0.000 0.886 4 G HN 0.298 8.573 8.290 -0.024 0.000 0.615 5 S N -2.077 113.617 115.700 -0.010 0.000 2.643 5 S HA 0.076 4.548 4.470 0.003 0.000 0.270 5 S C -1.008 173.603 174.600 0.017 0.000 1.166 5 S CA -0.840 57.362 58.200 0.004 0.000 0.815 5 S CB 1.139 64.343 63.200 0.007 0.000 1.139 5 S HN -0.304 7.997 8.310 -0.015 0.000 0.472 6 S N 1.542 117.255 115.700 0.023 0.000 2.702 6 S HA -0.115 4.373 4.470 0.030 0.000 0.314 6 S C -0.155 174.474 174.600 0.048 0.000 1.244 6 S CA 1.071 59.290 58.200 0.032 0.000 1.058 6 S CB 0.298 63.515 63.200 0.029 0.000 0.783 6 S HN 0.092 8.413 8.310 0.018 0.000 0.503 7 G N 3.728 112.563 108.800 0.058 0.000 2.313 7 G HA2 0.002 4.014 3.960 0.087 0.000 0.296 7 G HA3 0.002 4.259 3.960 0.103 -0.235 0.296 7 G C -2.093 172.865 174.900 0.096 0.000 1.356 7 G CA -0.274 44.878 45.100 0.087 0.000 0.833 7 G HN -0.317 8.003 8.290 0.050 0.000 0.552 8 V N -4.229 115.762 119.914 0.129 0.000 3.697 8 V HA 0.287 4.463 4.120 0.093 0.000 0.285 8 V C -1.438 174.749 176.094 0.156 0.000 1.041 8 V CA -1.121 61.253 62.300 0.124 0.000 1.045 8 V CB 1.709 33.601 31.823 0.114 0.000 1.227 8 V HN 0.413 8.695 8.190 0.152 0.000 0.448 9 E N -1.748 118.540 120.200 0.146 0.000 2.352 9 E HA 0.139 4.747 4.350 0.205 -0.135 0.280 9 E C -1.918 174.772 176.600 0.150 0.000 0.930 9 E CA -1.070 55.427 56.400 0.162 0.000 0.765 9 E CB 2.687 32.464 29.700 0.128 0.000 1.219 9 E HN 0.051 8.480 8.360 0.116 0.000 0.434 10 C N 6.873 126.278 119.300 0.175 0.000 2.464 10 C HA 0.403 4.937 4.460 0.123 0.000 0.370 10 C C 0.050 175.056 174.990 0.028 0.000 1.267 10 C CA -3.659 55.441 59.018 0.137 0.000 1.781 10 C CB -0.066 27.819 27.740 0.242 0.000 2.431 10 C HN 0.168 8.484 8.230 0.210 0.040 0.556 11 P HA 0.010 4.446 4.420 0.027 0.000 0.244 11 P C -0.883 176.276 177.300 -0.234 0.000 1.211 11 P CA 1.304 64.373 63.100 -0.051 0.000 0.760 11 P CB -0.183 31.514 31.700 -0.005 0.000 0.961 12 T N -1.793 112.552 114.554 -0.347 0.000 3.151 12 T HA 0.097 4.186 4.350 -0.435 0.000 0.239 12 T C 0.482 174.824 174.700 -0.598 0.000 0.979 12 T CA 1.435 63.218 62.100 -0.528 0.000 1.194 12 T CB 1.055 69.379 68.868 -0.906 0.000 0.982 12 T HN 0.049 8.024 8.240 -0.216 0.136 0.428 13 C N -1.180 117.914 119.300 -0.342 0.000 2.912 13 C HA 0.362 4.739 4.460 -0.138 0.000 0.274 13 C C 0.072 175.022 174.990 -0.068 0.000 1.248 13 C CA -1.140 57.813 59.018 -0.109 0.000 1.694 13 C CB 1.258 29.145 27.740 0.245 0.000 2.024 13 C HN 0.219 8.363 8.230 -0.143 0.000 0.605 14 H N -1.136 117.988 119.070 0.090 0.000 2.880 14 H HA -0.323 4.412 4.556 0.062 -0.141 0.304 14 H C -1.449 173.908 175.328 0.049 0.000 1.259 14 H CA 0.904 56.988 56.048 0.060 0.000 1.153 14 H CB -3.525 26.255 29.762 0.030 0.000 1.395 14 H HN 0.285 8.271 8.280 -0.271 0.132 0.420 15 K N 0.447 120.929 120.400 0.138 0.000 2.316 15 K HA 0.105 4.400 4.320 -0.042 0.000 0.267 15 K C -0.422 176.174 176.600 -0.007 0.000 1.025 15 K CA -1.408 54.878 56.287 -0.001 0.000 0.896 15 K CB 0.772 33.230 32.500 -0.070 0.000 1.124 15 K HN -0.387 7.962 8.250 0.165 0.000 0.451 16 K N 4.923 125.273 120.400 -0.084 0.000 2.258 16 K HA 0.058 4.666 4.320 0.185 -0.177 0.264 16 K C -0.606 175.866 176.600 -0.214 0.000 1.007 16 K CA 0.802 57.091 56.287 0.003 0.000 0.941 16 K CB 0.758 33.257 32.500 -0.002 0.000 0.966 16 K HN 0.293 8.487 8.250 -0.094 0.000 0.480 17 F N -1.283 118.670 119.950 0.004 0.000 2.691 17 F HA 0.289 4.820 4.527 0.006 0.000 0.334 17 F C 0.028 175.872 175.800 0.074 0.000 1.107 17 F CA -1.138 56.882 58.000 0.034 0.000 0.991 17 F CB 2.172 41.214 39.000 0.071 0.000 1.400 17 F HN -0.342 8.161 8.300 0.339 0.000 0.503 18 L N -2.944 118.481 121.223 0.338 0.000 2.162 18 L HA 0.212 4.647 4.340 0.159 0.000 0.205 18 L C -0.606 176.406 176.870 0.237 0.000 1.086 18 L CA 1.764 56.748 54.840 0.240 0.000 0.778 18 L CB 0.819 43.020 42.059 0.236 0.000 0.928 18 L HN 0.098 8.587 8.230 0.433 0.000 0.446 19 S N -2.524 113.364 115.700 0.313 0.000 2.540 19 S HA 0.182 4.731 4.470 0.132 0.000 0.275 19 S C 0.442 175.132 174.600 0.151 0.000 1.123 19 S CA -1.605 56.701 58.200 0.176 0.000 0.907 19 S CB 1.692 64.937 63.200 0.076 0.000 1.081 19 S HN -0.663 7.934 8.310 0.479 0.000 0.476 20 K N 8.382 128.832 120.400 0.085 0.000 2.059 20 K HA -0.381 3.954 4.320 0.025 0.000 0.212 20 K C 1.122 177.719 176.600 -0.004 0.000 1.050 20 K CA 2.785 59.093 56.287 0.034 0.000 0.927 20 K CB -0.305 32.209 32.500 0.024 0.000 0.714 20 K HN 0.631 8.927 8.250 0.075 0.000 0.447 21 Y N -0.710 119.507 120.300 -0.138 0.000 2.029 21 Y HA -0.564 3.901 4.550 -0.143 0.000 0.269 21 Y C 1.728 177.514 175.900 -0.188 0.000 1.201 21 Y CA 3.757 61.733 58.100 -0.206 0.000 1.115 21 Y CB -0.370 37.882 38.460 -0.347 0.000 0.945 21 Y HN -0.680 7.655 8.280 0.097 0.003 0.497 22 Y N -4.482 115.926 120.300 0.181 0.000 2.128 22 Y HA -0.451 4.117 4.550 0.029 0.000 0.284 22 Y C 2.399 178.015 175.900 -0.472 0.000 1.154 22 Y CA 3.019 61.101 58.100 -0.031 0.000 1.149 22 Y CB -0.815 37.721 38.460 0.127 0.000 0.976 22 Y HN -0.777 7.534 8.280 0.052 0.000 0.505 23 L N -0.305 120.633 121.223 -0.476 0.000 1.990 23 L HA -0.453 2.918 4.340 -1.614 0.000 0.213 23 L C 1.356 178.041 176.870 -0.308 0.000 1.072 23 L CA 3.515 57.917 54.840 -0.730 0.000 0.755 23 L CB -0.493 41.361 42.059 -0.340 0.000 0.889 23 L HN -0.494 7.545 8.230 -0.208 0.066 0.432 24 K N -1.207 119.067 120.400 -0.209 0.000 1.978 24 K HA -0.354 4.054 4.320 -0.095 -0.144 0.214 24 K C 2.737 179.242 176.600 -0.160 0.000 1.049 24 K CA 3.244 59.438 56.287 -0.155 0.000 0.939 24 K CB -0.211 32.182 32.500 -0.177 0.000 0.721 24 K HN 0.107 8.235 8.250 -0.204 0.000 0.441 25 V N -2.495 117.277 119.914 -0.236 0.000 2.439 25 V HA -0.466 3.553 4.120 -0.169 0.000 0.253 25 V C 1.741 177.774 176.094 -0.102 0.000 1.074 25 V CA 3.394 65.585 62.300 -0.181 0.000 1.076 25 V CB -0.666 31.030 31.823 -0.213 0.000 0.664 25 V HN -0.406 7.577 8.190 -0.346 0.000 0.461 26 H N -1.098 117.840 119.070 -0.220 0.000 2.357 26 H HA -0.226 4.242 4.556 -0.147 0.000 0.301 26 H C 2.319 177.524 175.328 -0.204 0.000 1.082 26 H CA 3.208 59.130 56.048 -0.209 0.000 1.342 26 H CB 0.478 30.040 29.762 -0.333 0.000 1.389 26 H HN -0.043 8.055 8.280 -0.096 0.125 0.511 27 N N -0.416 118.214 118.700 -0.117 0.000 2.364 27 N HA -0.335 4.305 4.740 -0.166 0.000 0.183 27 N C 1.594 177.006 175.510 -0.162 0.000 1.022 27 N CA 2.799 55.796 53.050 -0.088 0.000 0.883 27 N CB -0.218 38.327 38.487 0.097 0.000 0.965 27 N HN -0.081 8.224 8.380 0.020 0.087 0.438 28 R N -0.276 120.130 120.500 -0.155 0.000 2.165 28 R HA -0.401 3.892 4.340 -0.079 0.000 0.254 28 R C 1.153 177.372 176.300 -0.135 0.000 1.153 28 R CA 2.770 58.799 56.100 -0.118 0.000 0.971 28 R CB -0.863 29.375 30.300 -0.104 0.000 0.878 28 R HN -0.406 7.628 8.270 -0.148 0.147 0.449 29 K N -4.269 115.984 120.400 -0.244 0.000 1.973 29 K HA -0.235 3.990 4.320 -0.159 0.000 0.210 29 K C 1.767 178.270 176.600 -0.162 0.000 1.045 29 K CA 1.806 57.948 56.287 -0.242 0.000 0.937 29 K CB -0.085 32.190 32.500 -0.376 0.000 0.721 29 K HN -0.846 7.190 8.250 -0.337 0.012 0.438 30 H N -2.748 116.228 119.070 -0.157 0.000 2.266 30 H HA -0.271 4.223 4.556 -0.102 0.000 0.286 30 H C 0.907 176.189 175.328 -0.078 0.000 1.102 30 H CA 2.452 58.435 56.048 -0.108 0.000 1.182 30 H CB -0.317 29.389 29.762 -0.094 0.000 1.345 30 H HN -0.062 7.857 8.280 -0.601 0.000 0.485 31 T N -1.900 112.695 114.554 0.067 0.000 2.940 31 T HA -0.146 4.215 4.350 0.019 0.000 0.309 31 T C -0.017 174.682 174.700 -0.001 0.000 1.056 31 T CA 0.996 63.107 62.100 0.019 0.000 1.137 31 T CB 0.634 69.505 68.868 0.006 0.000 0.976 31 T HN -0.688 7.593 8.240 0.069 0.000 0.547 32 G N 6.230 115.027 108.800 -0.004 0.000 3.238 32 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.684 32 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.684 32 G C -1.884 173.007 174.900 -0.014 0.000 1.156 32 G CA -0.746 44.351 45.100 -0.005 0.000 1.048 32 G HN 0.002 8.290 8.290 -0.004 0.000 0.462 33 E N 2.316 122.503 120.200 -0.023 0.000 2.604 33 E HA -0.237 4.085 4.350 -0.048 0.000 0.267 33 E C -0.854 175.709 176.600 -0.062 0.000 0.970 33 E CA 0.756 57.129 56.400 -0.046 0.000 0.956 33 E CB 0.585 30.253 29.700 -0.054 0.000 0.939 33 E HN -0.058 8.291 8.360 -0.019 0.000 0.465 34 K N 4.360 124.706 120.400 -0.091 0.000 2.469 34 K HA 0.256 4.497 4.320 -0.132 0.000 0.254 34 K C -1.668 174.814 176.600 -0.196 0.000 0.939 34 K CA -2.631 53.584 56.287 -0.118 0.000 0.812 34 K CB 1.030 33.491 32.500 -0.064 0.000 1.301 34 K HN 0.053 8.249 8.250 -0.091 0.000 0.433 35 P HA -0.050 4.082 4.420 -0.479 0.000 0.214 35 P C -0.973 175.926 177.300 -0.668 0.000 1.162 35 P CA 1.136 63.976 63.100 -0.433 0.000 0.874 35 P CB 0.466 31.991 31.700 -0.293 0.000 0.784 36 F N -4.357 115.556 119.950 -0.061 0.000 2.650 36 F HA 0.249 4.767 4.527 -0.016 0.000 0.320 36 F C -2.050 173.756 175.800 0.009 0.000 1.091 36 F CA -1.501 56.493 58.000 -0.010 0.000 0.962 36 F CB 3.992 43.002 39.000 0.017 0.000 1.363 36 F HN -0.822 7.545 8.300 0.110 0.000 0.482 37 E N 0.465 120.801 120.200 0.227 0.000 2.388 37 E HA 0.110 4.728 4.350 0.115 -0.199 0.289 37 E C -1.870 174.805 176.600 0.124 0.000 0.944 37 E CA -0.694 55.779 56.400 0.122 0.000 0.792 37 E CB 2.910 32.636 29.700 0.043 0.000 1.239 37 E HN 0.171 8.699 8.360 0.280 0.000 0.412 38 C N 7.620 126.986 119.300 0.109 0.000 2.255 38 C HA -0.048 4.503 4.460 0.153 0.000 0.401 38 C C 0.451 175.504 174.990 0.104 0.000 1.529 38 C CA -1.315 57.778 59.018 0.124 0.000 1.418 38 C CB -0.363 27.451 27.740 0.123 0.000 2.522 38 C HN 0.280 8.466 8.230 0.082 0.094 0.616 39 P HA -0.046 4.416 4.420 0.071 0.000 0.239 39 P C -0.565 176.781 177.300 0.077 0.000 1.184 39 P CA 0.901 64.050 63.100 0.081 0.000 0.760 39 P CB -0.070 31.676 31.700 0.077 0.000 0.884 40 K N -1.717 118.740 120.400 0.095 0.000 2.190 40 K HA -0.069 4.293 4.320 0.069 0.000 0.202 40 K C 1.095 177.750 176.600 0.091 0.000 1.045 40 K CA 2.116 58.456 56.287 0.089 0.000 0.976 40 K CB 0.709 33.268 32.500 0.098 0.000 0.849 40 K HN -0.002 8.223 8.250 0.117 0.095 0.468 41 C N -6.779 112.590 119.300 0.116 0.000 2.378 41 C HA 0.442 4.955 4.460 0.088 0.000 0.389 41 C C 0.913 175.948 174.990 0.075 0.000 1.394 41 C CA -0.896 58.184 59.018 0.103 0.000 2.275 41 C CB 1.813 29.640 27.740 0.145 0.000 2.567 41 C HN -0.192 8.122 8.230 0.141 0.000 0.556 42 G N 1.963 110.798 108.800 0.058 0.000 2.245 42 G HA2 -0.267 3.911 3.960 0.039 0.000 0.130 42 G HA3 -0.267 3.723 3.960 0.049 0.000 0.130 42 G C -1.780 173.102 174.900 -0.030 0.000 1.040 42 G CA -0.227 44.893 45.100 0.032 0.000 0.713 42 G HN -0.062 8.271 8.290 0.072 0.000 0.488 43 K N 0.766 121.110 120.400 -0.092 0.000 2.264 43 K HA 0.280 4.461 4.320 -0.232 0.000 0.277 43 K C -0.383 176.055 176.600 -0.270 0.000 1.067 43 K CA -2.164 53.972 56.287 -0.253 0.000 0.900 43 K CB 0.415 32.648 32.500 -0.445 0.000 1.124 43 K HN -0.460 7.757 8.250 -0.055 0.000 0.469 44 C N 6.416 125.571 119.300 -0.241 0.000 2.648 44 C HA 0.204 4.835 4.460 -0.033 -0.191 0.419 44 C C -0.598 174.239 174.990 -0.256 0.000 1.352 44 C CA -1.269 57.661 59.018 -0.146 0.000 1.816 44 C CB -0.781 26.901 27.740 -0.095 0.000 2.598 44 C HN 0.538 8.633 8.230 -0.224 0.000 0.598 45 Y N 6.514 126.849 120.300 0.058 0.000 2.402 45 Y HA 0.064 4.669 4.550 0.092 0.000 0.325 45 Y C -1.090 174.916 175.900 0.177 0.000 1.009 45 Y CA -0.846 57.310 58.100 0.093 0.000 1.278 45 Y CB 0.983 39.469 38.460 0.043 0.000 1.105 45 Y HN -0.235 8.158 8.280 0.190 0.000 0.476 46 F N 4.677 124.752 119.950 0.209 0.000 2.063 46 F HA -0.469 4.152 4.527 0.156 0.000 0.297 46 F C -0.148 175.769 175.800 0.194 0.000 1.099 46 F CA 3.126 61.227 58.000 0.169 0.000 1.220 46 F CB 0.480 39.547 39.000 0.111 0.000 0.972 46 F HN 0.131 8.682 8.300 0.419 0.000 0.487 47 R N -2.809 117.961 120.500 0.450 0.000 2.297 47 R HA 0.149 4.646 4.340 0.261 0.000 0.308 47 R C 0.581 176.917 176.300 0.060 0.000 1.029 47 R CA -1.022 55.224 56.100 0.244 0.000 0.929 47 R CB 0.290 30.693 30.300 0.172 0.000 1.046 47 R HN -0.264 8.289 8.270 0.464 -0.004 0.461 48 K N 5.221 125.553 120.400 -0.113 0.000 2.009 48 K HA -0.476 3.581 4.320 -0.439 0.000 0.210 48 K C 1.578 178.043 176.600 -0.225 0.000 1.049 48 K CA 4.365 60.437 56.287 -0.358 0.000 0.929 48 K CB -0.103 32.042 32.500 -0.592 0.000 0.714 48 K HN 0.638 8.842 8.250 -0.076 0.000 0.440 49 E N -1.538 118.568 120.200 -0.156 0.000 2.086 49 E HA -0.350 3.923 4.350 -0.129 0.000 0.205 49 E C 1.993 178.488 176.600 -0.174 0.000 1.027 49 E CA 4.145 60.466 56.400 -0.131 0.000 0.830 49 E CB -1.098 28.552 29.700 -0.083 0.000 0.751 49 E HN 0.557 8.841 8.360 -0.126 0.000 0.456 50 N N -1.746 116.829 118.700 -0.208 0.000 2.069 50 N HA -0.282 4.444 4.740 -0.313 -0.174 0.191 50 N C 2.082 177.161 175.510 -0.719 0.000 1.031 50 N CA 3.201 56.002 53.050 -0.415 0.000 0.852 50 N CB -0.732 37.527 38.487 -0.381 0.000 1.018 50 N HN 0.156 8.458 8.380 -0.133 -0.002 0.423 51 L N 0.764 121.661 121.223 -0.545 0.000 1.990 51 L HA -0.348 3.724 4.340 -0.447 0.000 0.213 51 L C 1.269 178.059 176.870 -0.133 0.000 1.072 51 L CA 3.267 57.926 54.840 -0.301 0.000 0.755 51 L CB -0.236 41.818 42.059 -0.007 0.000 0.889 51 L HN -0.820 7.137 8.230 -0.320 0.081 0.432 52 L N -2.744 118.402 121.223 -0.127 0.000 1.971 52 L HA -0.615 3.708 4.340 -0.028 0.000 0.215 52 L C 2.198 179.036 176.870 -0.054 0.000 1.072 52 L CA 3.372 58.171 54.840 -0.069 0.000 0.758 52 L CB -0.696 41.310 42.059 -0.087 0.000 0.889 52 L HN -0.282 7.848 8.230 -0.167 0.000 0.433 53 E N -2.397 117.746 120.200 -0.096 0.000 2.026 53 E HA -0.528 3.787 4.350 -0.058 0.000 0.206 53 E C 2.266 178.843 176.600 -0.038 0.000 1.028 53 E CA 3.158 59.514 56.400 -0.074 0.000 0.845 53 E CB -0.229 29.414 29.700 -0.095 0.000 0.772 53 E HN -0.454 7.826 8.360 -0.135 0.000 0.462 54 H N 0.988 119.965 119.070 -0.154 0.000 2.266 54 H HA -0.503 4.047 4.556 -0.011 0.000 0.286 54 H C 2.256 177.587 175.328 0.006 0.000 1.102 54 H CA 3.607 59.629 56.048 -0.042 0.000 1.182 54 H CB -0.038 29.748 29.762 0.041 0.000 1.345 54 H HN -0.226 7.990 8.280 -0.106 0.000 0.485 55 E N -1.848 118.391 120.200 0.065 0.000 2.200 55 E HA -0.448 3.894 4.350 -0.013 0.000 0.211 55 E C 1.142 177.669 176.600 -0.122 0.000 1.048 55 E CA 2.919 59.316 56.400 -0.005 0.000 0.851 55 E CB -0.286 29.468 29.700 0.090 0.000 0.747 55 E HN -0.387 8.162 8.360 0.315 0.000 0.462 56 A N -2.974 119.792 122.820 -0.090 0.000 1.887 56 A HA -0.066 4.213 4.320 -0.069 0.000 0.212 56 A C 2.075 179.597 177.584 -0.102 0.000 1.198 56 A CA 1.796 53.785 52.037 -0.079 0.000 0.628 56 A CB 0.135 19.105 19.000 -0.050 0.000 0.847 56 A HN -0.013 7.986 8.150 -0.061 0.114 0.449 57 R N -1.750 118.685 120.500 -0.109 0.000 2.103 57 R HA -0.262 4.037 4.340 -0.068 0.000 0.234 57 R C 0.585 176.805 176.300 -0.132 0.000 1.132 57 R CA 1.848 57.891 56.100 -0.095 0.000 0.925 57 R CB 0.350 30.614 30.300 -0.060 0.000 0.842 57 R HN 0.215 8.259 8.270 -0.097 0.168 0.430 58 N N -4.778 113.775 118.700 -0.245 0.000 2.636 58 N HA 0.035 4.673 4.740 -0.170 0.000 0.261 58 N C -2.388 172.829 175.510 -0.489 0.000 1.195 58 N CA 0.285 53.191 53.050 -0.241 0.000 0.902 58 N CB 3.249 41.671 38.487 -0.109 0.000 1.627 58 N HN 0.141 8.196 8.380 -0.356 0.112 0.491 59 C N -0.350 118.806 119.300 -0.240 0.000 3.323 59 C HA 0.206 4.618 4.460 -0.079 0.000 0.324 59 C C -1.315 173.691 174.990 0.026 0.000 1.428 59 C CA -1.461 57.489 59.018 -0.113 0.000 1.368 59 C CB 2.261 29.957 27.740 -0.072 0.000 1.731 59 C HN 0.285 8.432 8.230 -0.138 0.000 0.455 60 M N 2.839 122.494 119.600 0.092 0.000 2.234 60 M HA -0.326 4.193 4.480 0.065 0.000 0.409 60 M C -1.725 174.591 176.300 0.027 0.000 1.378 60 M CA 1.863 57.201 55.300 0.062 0.000 0.815 60 M CB 0.041 32.681 32.600 0.067 0.000 1.971 60 M HN 0.241 8.623 8.290 0.152 0.000 0.506 61 N N 4.806 123.516 118.700 0.015 0.000 2.999 61 N HA -0.036 4.705 4.740 0.002 0.000 0.244 61 N C -1.500 174.007 175.510 -0.006 0.000 1.106 61 N CA 0.098 53.149 53.050 0.001 0.000 1.018 61 N CB 1.145 39.628 38.487 -0.007 0.000 1.600 61 N HN -0.225 8.166 8.380 0.018 0.000 0.621 62 R N 3.983 124.478 120.500 -0.009 0.000 3.563 62 R HA -0.137 4.189 4.340 -0.022 0.000 0.297 62 R C -1.787 174.502 176.300 -0.018 0.000 0.645 62 R CA 1.523 57.612 56.100 -0.017 0.000 1.048 62 R CB -0.168 30.121 30.300 -0.018 0.000 0.914 62 R HN 0.468 8.733 8.270 -0.007 0.000 0.358 63 S N 1.838 117.525 115.700 -0.022 0.000 2.567 63 S HA 0.022 4.481 4.470 -0.018 0.000 0.270 63 S C -1.445 173.140 174.600 -0.024 0.000 1.152 63 S CA -0.524 57.664 58.200 -0.019 0.000 0.835 63 S CB 1.432 64.623 63.200 -0.014 0.000 1.115 63 S HN -0.231 8.063 8.310 -0.026 0.000 0.459 64 E N 1.498 121.687 120.200 -0.017 0.000 2.481 64 E HA -0.118 4.216 4.350 -0.028 0.000 0.263 64 E C -0.694 175.894 176.600 -0.020 0.000 0.992 64 E CA 0.329 56.719 56.400 -0.016 0.000 0.938 64 E CB 0.719 30.420 29.700 0.002 0.000 0.933 64 E HN -0.082 8.270 8.360 -0.012 0.000 0.453 65 Q N 3.299 123.079 119.800 -0.035 0.000 2.292 65 Q HA -0.198 4.088 4.340 -0.090 0.000 0.290 65 Q C -0.827 175.135 176.000 -0.063 0.000 1.161 65 Q CA 0.904 56.663 55.803 -0.073 0.000 0.974 65 Q CB -0.256 28.435 28.738 -0.078 0.000 1.136 65 Q HN 0.242 8.490 8.270 -0.037 0.000 0.398 66 V N 0.173 120.027 119.914 -0.099 0.000 3.166 66 V HA 0.433 4.751 4.120 0.188 -0.086 0.317 66 V C -1.495 174.506 176.094 -0.155 0.000 1.136 66 V CA -3.397 58.911 62.300 0.014 0.000 1.035 66 V CB 2.271 34.130 31.823 0.060 0.000 1.110 66 V HN -0.438 7.685 8.190 -0.112 0.000 0.450 67 F N -0.966 119.071 119.950 0.146 0.000 2.561 67 F HA 0.351 4.956 4.527 0.129 0.000 0.321 67 F C -0.661 175.280 175.800 0.236 0.000 1.065 67 F CA -1.435 56.676 58.000 0.185 0.000 0.934 67 F CB 3.910 43.035 39.000 0.208 0.000 1.215 67 F HN 0.685 9.175 8.300 0.524 0.125 0.471 68 T N 3.685 118.462 114.554 0.372 0.000 2.807 68 T HA 0.515 5.296 4.350 0.271 -0.268 0.279 68 T C -0.500 174.416 174.700 0.359 0.000 0.993 68 T CA -1.471 60.817 62.100 0.313 0.000 0.970 68 T CB 1.788 70.809 68.868 0.255 0.000 0.950 68 T HN 0.042 8.476 8.240 0.323 0.000 0.441 69 C N 5.929 125.469 119.300 0.400 0.000 2.835 69 C HA -0.152 4.531 4.460 0.372 0.000 0.340 69 C C 1.128 176.275 174.990 0.260 0.000 1.387 69 C CA 1.297 60.541 59.018 0.377 0.000 2.196 69 C CB 0.925 28.930 27.740 0.441 0.000 2.473 69 C HN 0.107 8.627 8.230 0.360 -0.074 0.757 70 S N -0.729 115.080 115.700 0.183 0.000 2.603 70 S HA 0.197 4.783 4.470 0.194 0.000 0.232 70 S C -0.459 174.147 174.600 0.011 0.000 1.016 70 S CA 1.435 59.708 58.200 0.122 0.000 0.976 70 S CB 0.166 63.418 63.200 0.087 0.000 0.921 70 S HN 0.609 9.030 8.310 0.186 0.000 0.516 71 V N -0.554 119.312 119.914 -0.080 0.000 3.058 71 V HA 0.187 4.201 4.120 -0.176 0.000 0.233 71 V C 0.228 176.273 176.094 -0.082 0.000 1.255 71 V CA 1.447 63.588 62.300 -0.265 0.000 1.267 71 V CB 1.914 33.136 31.823 -1.002 0.000 1.049 71 V HN 0.067 8.265 8.190 0.014 0.000 0.486 72 C N -4.373 114.981 119.300 0.090 0.000 3.183 72 C HA 0.260 4.787 4.460 0.112 0.000 0.285 72 C C -0.256 174.818 174.990 0.139 0.000 1.313 72 C CA -1.732 57.392 59.018 0.177 0.000 1.711 72 C CB 1.135 29.078 27.740 0.338 0.000 2.135 72 C HN -0.133 8.197 8.230 0.167 0.000 0.651 73 Q N -2.473 117.421 119.800 0.158 0.000 2.475 73 Q HA -0.435 4.210 4.340 0.213 -0.177 0.280 73 Q C -0.573 175.484 176.000 0.095 0.000 1.234 73 Q CA 0.765 56.661 55.803 0.155 0.000 0.873 73 Q CB -2.748 26.058 28.738 0.114 0.000 1.256 73 Q HN 0.033 8.356 8.270 0.173 0.051 0.475 74 E N -2.010 118.234 120.200 0.073 0.000 2.718 74 E HA -0.172 4.075 4.350 -0.171 0.000 0.263 74 E C -0.530 175.849 176.600 -0.369 0.000 1.434 74 E CA 0.522 56.793 56.400 -0.214 0.000 1.106 74 E CB 1.019 30.441 29.700 -0.463 0.000 1.029 74 E HN -0.383 8.084 8.360 0.197 0.011 0.631 75 T N -3.923 110.160 114.554 -0.784 0.000 2.879 75 T HA 0.816 5.237 4.350 -0.244 -0.219 0.290 75 T C -1.023 173.150 174.700 -0.878 0.000 0.993 75 T CA -1.793 59.977 62.100 -0.550 0.000 0.975 75 T CB 1.986 70.700 68.868 -0.256 0.000 0.981 75 T HN -0.192 7.482 8.240 -0.944 0.000 0.439 76 F N 3.928 123.930 119.950 0.087 0.000 2.579 76 F HA 0.357 4.912 4.527 0.046 0.000 0.325 76 F C 0.334 176.262 175.800 0.212 0.000 1.162 76 F CA -0.799 57.259 58.000 0.097 0.000 0.946 76 F CB 2.866 41.891 39.000 0.042 0.000 1.211 76 F HN 0.621 9.027 8.300 0.176 0.000 0.447 77 R N 2.527 123.191 120.500 0.273 0.000 2.293 77 R HA -0.163 4.317 4.340 0.234 0.000 0.219 77 R C -0.717 175.779 176.300 0.328 0.000 1.091 77 R CA 1.418 57.665 56.100 0.245 0.000 1.004 77 R CB 0.118 30.499 30.300 0.135 0.000 0.865 77 R HN 0.387 8.772 8.270 0.192 0.000 0.469 78 R N -3.624 117.048 120.500 0.287 0.000 2.892 78 R HA 0.117 4.592 4.340 0.225 0.000 0.265 78 R C -0.375 175.720 176.300 -0.341 0.000 1.025 78 R CA -1.969 54.199 56.100 0.113 0.000 0.982 78 R CB 3.041 33.366 30.300 0.043 0.000 1.185 78 R HN -0.764 7.612 8.270 0.294 0.070 0.484 79 R N 1.199 121.289 120.500 -0.682 0.000 2.057 79 R HA -0.203 2.772 4.340 -2.276 0.000 0.224 79 R C 1.969 177.929 176.300 -0.567 0.000 1.136 79 R CA 3.320 58.695 56.100 -1.208 0.000 0.968 79 R CB -0.184 29.645 30.300 -0.785 0.000 0.863 79 R HN 0.568 8.662 8.270 -0.294 0.000 0.433 80 M N -0.608 118.809 119.600 -0.305 0.000 2.082 80 M HA -0.267 4.101 4.480 -0.187 0.000 0.258 80 M C 1.334 177.500 176.300 -0.223 0.000 1.069 80 M CA 3.497 58.676 55.300 -0.201 0.000 1.102 80 M CB -1.008 31.523 32.600 -0.115 0.000 1.336 80 M HN -0.062 8.084 8.290 -0.241 0.000 0.404 81 E N -2.494 117.583 120.200 -0.205 0.000 2.068 81 E HA -0.380 3.904 4.350 -0.110 0.000 0.207 81 E C 2.696 179.027 176.600 -0.450 0.000 1.032 81 E CA 3.176 59.463 56.400 -0.188 0.000 0.839 81 E CB -1.276 28.416 29.700 -0.014 0.000 0.758 81 E HN 0.378 8.635 8.360 -0.171 0.000 0.457 82 L N -1.587 119.179 121.223 -0.763 0.000 2.043 82 L HA -0.316 2.756 4.340 -2.114 0.000 0.212 82 L C 1.428 178.023 176.870 -0.459 0.000 1.075 82 L CA 3.394 57.593 54.840 -1.069 0.000 0.752 82 L CB -0.607 41.028 42.059 -0.708 0.000 0.891 82 L HN -0.565 7.304 8.230 -0.602 0.000 0.432 83 R N -2.706 117.613 120.500 -0.302 0.000 2.091 83 R HA -0.306 3.962 4.340 -0.120 0.000 0.238 83 R C 2.938 179.163 176.300 -0.126 0.000 1.136 83 R CA 2.726 58.728 56.100 -0.162 0.000 0.959 83 R CB -0.880 29.341 30.300 -0.132 0.000 0.856 83 R HN -0.705 7.274 8.270 -0.337 0.089 0.437 84 L N -5.274 115.865 121.223 -0.141 0.000 2.465 84 L HA -0.140 4.143 4.340 -0.095 0.000 0.224 84 L C 0.688 177.517 176.870 -0.068 0.000 1.145 84 L CA 1.584 56.365 54.840 -0.098 0.000 0.834 84 L CB -0.779 41.229 42.059 -0.086 0.000 0.944 84 L HN -0.298 7.738 8.230 -0.179 0.086 0.451 85 H N -0.897 118.052 119.070 -0.202 0.000 2.418 85 H HA -0.032 4.482 4.556 -0.069 0.000 0.300 85 H C 1.982 177.267 175.328 -0.073 0.000 1.041 85 H CA 2.504 58.472 56.048 -0.134 0.000 1.364 85 H CB 1.447 31.081 29.762 -0.214 0.000 1.439 85 H HN -0.610 7.395 8.280 -0.128 0.199 0.540 86 M N -0.954 118.646 119.600 -0.001 0.000 2.144 86 M HA -0.386 4.254 4.480 0.266 0.000 0.260 86 M C 2.493 178.774 176.300 -0.033 0.000 1.067 86 M CA 3.461 58.803 55.300 0.070 0.000 1.095 86 M CB -0.805 31.835 32.600 0.068 0.000 1.365 86 M HN 0.470 8.762 8.290 0.003 0.000 0.406 87 V N -2.337 117.527 119.914 -0.083 0.000 2.380 87 V HA -0.329 3.761 4.120 -0.050 0.000 0.251 87 V C 1.353 177.373 176.094 -0.124 0.000 1.063 87 V CA 3.229 65.479 62.300 -0.083 0.000 1.055 87 V CB -0.834 30.939 31.823 -0.083 0.000 0.657 87 V HN -0.487 7.635 8.190 -0.083 0.018 0.455 88 S N -2.203 113.351 115.700 -0.244 0.000 2.399 88 S HA -0.291 4.058 4.470 -0.202 0.000 0.231 88 S C 1.192 175.622 174.600 -0.282 0.000 1.022 88 S CA 2.938 60.954 58.200 -0.307 0.000 0.983 88 S CB -0.080 62.827 63.200 -0.488 0.000 0.803 88 S HN -0.240 7.760 8.310 -0.299 0.130 0.480 89 H N -1.149 117.836 119.070 -0.141 0.000 2.403 89 H HA -0.011 4.507 4.556 -0.063 0.000 0.298 89 H C 1.394 176.689 175.328 -0.054 0.000 1.059 89 H CA 2.280 58.282 56.048 -0.075 0.000 1.363 89 H CB 0.589 30.325 29.762 -0.043 0.000 1.410 89 H HN -0.199 7.804 8.280 -0.207 0.153 0.528 90 T N -2.090 112.497 114.554 0.055 0.000 3.243 90 T HA 0.180 4.542 4.350 0.019 0.000 0.264 90 T C 0.408 175.096 174.700 -0.019 0.000 1.000 90 T CA -0.984 61.124 62.100 0.013 0.000 0.901 90 T CB -0.233 68.636 68.868 0.001 0.000 1.083 90 T HN -0.536 7.638 8.240 0.037 0.089 0.559 91 G N 1.740 110.521 108.800 -0.032 0.000 4.754 91 G HA2 -0.476 3.455 3.960 -0.048 0.000 0.222 91 G HA3 -0.476 3.464 3.960 -0.033 0.000 0.222 91 G C -1.515 173.355 174.900 -0.051 0.000 1.377 91 G CA 1.176 46.251 45.100 -0.042 0.000 0.942 91 G HN -0.379 7.806 8.290 -0.034 0.085 0.671 92 E N -0.850 119.324 120.200 -0.044 0.000 2.445 92 E HA 0.227 4.545 4.350 -0.054 0.000 0.279 92 E C -1.686 174.890 176.600 -0.040 0.000 1.018 92 E CA -1.866 54.508 56.400 -0.045 0.000 0.816 92 E CB 2.321 32.000 29.700 -0.035 0.000 1.356 92 E HN -0.091 8.190 8.360 -0.040 0.055 0.462 93 M N -0.032 119.549 119.600 -0.033 0.000 2.247 93 M HA -0.113 4.359 4.480 -0.014 0.000 0.318 93 M C -0.735 175.547 176.300 -0.030 0.000 1.054 93 M CA 0.722 56.015 55.300 -0.012 0.000 1.117 93 M CB -0.407 32.202 32.600 0.015 0.000 1.515 93 M HN 0.270 8.537 8.290 -0.038 0.000 0.442 94 P HA -0.065 4.215 4.420 -0.233 0.000 0.219 94 P C -0.944 176.107 177.300 -0.416 0.000 1.150 94 P CA 1.249 64.185 63.100 -0.273 0.000 0.814 94 P CB 0.784 32.265 31.700 -0.365 0.000 0.787 95 Y N -1.905 118.440 120.300 0.075 0.000 2.468 95 Y HA 0.202 4.791 4.550 0.065 0.000 0.342 95 Y C -1.159 174.846 175.900 0.175 0.000 1.021 95 Y CA -1.277 56.886 58.100 0.105 0.000 1.079 95 Y CB 3.044 41.567 38.460 0.105 0.000 1.226 95 Y HN -0.331 8.038 8.280 0.183 0.021 0.460 96 K N 0.036 120.622 120.400 0.310 0.000 2.536 96 K HA 0.388 5.070 4.320 0.362 -0.145 0.269 96 K C -1.578 175.168 176.600 0.245 0.000 0.965 96 K CA -1.479 54.971 56.287 0.272 0.000 0.860 96 K CB 3.978 36.561 32.500 0.140 0.000 1.423 96 K HN -0.102 8.313 8.250 0.275 0.000 0.438 97 C N 0.608 120.075 119.300 0.278 0.000 2.517 97 C HA 0.185 4.764 4.460 0.197 0.000 0.357 97 C C 0.970 176.046 174.990 0.142 0.000 1.485 97 C CA -0.732 58.431 59.018 0.243 0.000 2.148 97 C CB 0.998 28.976 27.740 0.396 0.000 2.019 97 C HN 0.398 8.760 8.230 0.297 0.046 0.576 98 S N 0.786 116.542 115.700 0.094 0.000 2.830 98 S HA 0.154 4.651 4.470 0.045 0.000 0.249 98 S C 0.390 174.989 174.600 -0.001 0.000 1.084 98 S CA 1.551 59.770 58.200 0.032 0.000 0.852 98 S CB 0.779 63.978 63.200 -0.002 0.000 0.802 98 S HN 0.676 9.045 8.310 0.099 0.000 0.481 99 S N 1.782 117.434 115.700 -0.081 0.000 2.357 99 S HA -0.101 4.311 4.470 -0.096 0.000 0.221 99 S C 0.734 175.360 174.600 0.044 0.000 1.031 99 S CA 2.887 61.006 58.200 -0.136 0.000 0.982 99 S CB 0.532 63.395 63.200 -0.561 0.000 0.853 99 S HN 0.544 8.780 8.310 -0.124 0.000 0.458 100 C N -2.768 116.649 119.300 0.193 0.000 2.791 100 C HA 0.292 4.854 4.460 0.170 0.000 0.288 100 C C -0.312 174.774 174.990 0.159 0.000 1.271 100 C CA -1.592 57.565 59.018 0.231 0.000 1.726 100 C CB 1.065 29.022 27.740 0.361 0.000 2.145 100 C HN -0.051 8.333 8.230 0.257 0.000 0.572 101 S N -0.843 114.955 115.700 0.164 0.000 3.695 101 S HA -0.361 4.298 4.470 0.119 -0.118 0.310 101 S C -0.394 174.267 174.600 0.102 0.000 1.166 101 S CA 1.265 59.535 58.200 0.116 0.000 0.882 101 S CB -1.281 61.960 63.200 0.068 0.000 0.949 101 S HN -0.202 8.227 8.310 0.198 0.000 0.540 102 Q N -1.425 118.463 119.800 0.147 0.000 2.870 102 Q HA -0.168 4.126 4.340 -0.075 0.000 0.193 102 Q C -0.842 175.134 176.000 -0.039 0.000 1.148 102 Q CA 1.195 56.990 55.803 -0.013 0.000 1.212 102 Q CB 1.068 29.729 28.738 -0.129 0.000 1.290 102 Q HN -0.702 7.698 8.270 0.250 0.021 0.686 103 Q N -2.419 117.134 119.800 -0.411 0.000 2.359 103 Q HA 0.678 5.229 4.340 0.079 -0.163 0.274 103 Q C -1.107 174.483 176.000 -0.685 0.000 1.074 103 Q CA -1.216 54.432 55.803 -0.260 0.000 0.810 103 Q CB 4.298 32.935 28.738 -0.168 0.000 1.342 103 Q HN 0.060 7.898 8.270 -0.720 0.000 0.427 104 F N -0.494 119.472 119.950 0.027 0.000 2.662 104 F HA 0.276 4.798 4.527 -0.007 0.000 0.312 104 F C -0.849 175.043 175.800 0.154 0.000 1.113 104 F CA -1.496 56.529 58.000 0.041 0.000 0.951 104 F CB 3.615 42.612 39.000 -0.005 0.000 1.344 104 F HN 0.871 9.282 8.300 0.353 0.102 0.462 105 M N -1.578 118.207 119.600 0.310 0.000 2.534 105 M HA 0.063 4.713 4.480 0.283 0.000 0.263 105 M C -0.807 175.732 176.300 0.398 0.000 1.152 105 M CA -0.521 54.951 55.300 0.286 0.000 1.145 105 M CB 0.819 33.496 32.600 0.129 0.000 1.333 105 M HN 0.616 9.060 8.290 0.256 0.000 0.477 106 Q N -3.010 116.882 119.800 0.153 0.000 2.348 106 Q HA 0.200 4.540 4.340 0.000 0.000 0.271 106 Q C -0.273 175.185 176.000 -0.904 0.000 1.067 106 Q CA -1.281 54.412 55.803 -0.183 0.000 0.839 106 Q CB 2.487 31.173 28.738 -0.087 0.000 1.354 106 Q HN -0.570 7.795 8.270 0.158 0.000 0.447 107 K N 3.546 123.194 120.400 -1.254 0.000 2.025 107 K HA -0.389 2.916 4.320 -1.692 0.000 0.207 107 K C 1.172 177.452 176.600 -0.533 0.000 1.049 107 K CA 4.061 59.657 56.287 -1.153 0.000 0.933 107 K CB -0.083 32.063 32.500 -0.590 0.000 0.714 107 K HN 0.605 8.383 8.250 -0.787 0.000 0.438 108 K N -2.425 117.775 120.400 -0.333 0.000 2.103 108 K HA -0.302 3.908 4.320 -0.183 0.000 0.207 108 K C 1.698 178.172 176.600 -0.209 0.000 1.048 108 K CA 3.105 59.268 56.287 -0.207 0.000 0.930 108 K CB -1.553 30.870 32.500 -0.127 0.000 0.716 108 K HN -0.053 8.013 8.250 -0.307 0.000 0.444 109 D N -2.104 118.167 120.400 -0.215 0.000 2.149 109 D HA -0.215 4.389 4.640 -0.060 0.000 0.198 109 D C 1.989 178.047 176.300 -0.404 0.000 0.990 109 D CA 2.978 56.892 54.000 -0.142 0.000 0.839 109 D CB -0.414 40.403 40.800 0.029 0.000 0.948 109 D HN 0.187 8.407 8.370 -0.231 0.012 0.460 110 L N -0.514 120.285 121.223 -0.706 0.000 2.049 110 L HA -0.197 2.850 4.340 -2.154 0.000 0.203 110 L C 1.136 177.741 176.870 -0.441 0.000 1.074 110 L CA 2.806 56.996 54.840 -1.085 0.000 0.749 110 L CB -0.095 41.475 42.059 -0.815 0.000 0.907 110 L HN -0.669 7.100 8.230 -0.567 0.120 0.439 111 Q N -1.215 118.414 119.800 -0.286 0.000 2.062 111 Q HA -0.542 3.730 4.340 -0.114 0.000 0.209 111 Q C 2.761 178.699 176.000 -0.104 0.000 0.996 111 Q CA 3.584 59.297 55.803 -0.149 0.000 0.859 111 Q CB -0.393 28.269 28.738 -0.127 0.000 0.920 111 Q HN -0.051 8.024 8.270 -0.325 0.000 0.415 112 S N -1.727 113.910 115.700 -0.105 0.000 2.368 112 S HA -0.373 4.065 4.470 -0.052 0.000 0.225 112 S C 1.810 176.390 174.600 -0.033 0.000 1.030 112 S CA 2.878 61.043 58.200 -0.057 0.000 0.999 112 S CB 0.036 63.212 63.200 -0.041 0.000 0.844 112 S HN 0.002 8.228 8.310 -0.139 0.000 0.459 113 H N 1.790 120.781 119.070 -0.131 0.000 2.387 113 H HA -0.245 4.302 4.556 -0.015 0.000 0.299 113 H C 2.145 177.450 175.328 -0.038 0.000 1.099 113 H CA 3.251 59.261 56.048 -0.063 0.000 1.315 113 H CB -0.025 29.710 29.762 -0.046 0.000 1.380 113 H HN -0.610 7.565 8.280 -0.037 0.082 0.513 114 M N -3.316 116.204 119.600 -0.133 0.000 2.514 114 M HA -0.069 4.399 4.480 -0.020 0.000 0.258 114 M C 0.796 177.078 176.300 -0.030 0.000 1.119 114 M CA 2.710 57.998 55.300 -0.021 0.000 1.111 114 M CB 0.462 33.127 32.600 0.108 0.000 1.390 114 M HN -0.136 8.022 8.290 -0.027 0.115 0.475 115 I N -2.209 118.325 120.570 -0.061 0.000 3.603 115 I HA -0.199 3.956 4.170 -0.026 0.000 0.297 115 I C 0.441 176.525 176.117 -0.055 0.000 1.269 115 I CA 1.616 62.890 61.300 -0.043 0.000 1.361 115 I CB -0.020 37.957 38.000 -0.039 0.000 1.063 115 I HN -0.859 7.124 8.210 -0.072 0.183 0.448 116 K N -1.343 119.003 120.400 -0.091 0.000 2.309 116 K HA 0.076 4.362 4.320 -0.058 0.000 0.210 116 K C 1.195 177.716 176.600 -0.132 0.000 1.114 116 K CA 1.194 57.430 56.287 -0.086 0.000 0.912 116 K CB 0.657 33.120 32.500 -0.061 0.000 1.198 116 K HN -0.449 7.573 8.250 -0.127 0.152 0.471 117 L N -1.899 119.171 121.223 -0.255 0.000 2.027 117 L HA -0.272 3.941 4.340 -0.213 0.000 0.206 117 L C 2.500 179.158 176.870 -0.353 0.000 1.074 117 L CA 3.264 57.891 54.840 -0.356 0.000 0.745 117 L CB -0.161 41.536 42.059 -0.604 0.000 0.898 117 L HN -0.335 7.717 8.230 -0.297 0.000 0.433 118 H N -4.082 114.865 119.070 -0.206 0.000 2.520 118 H HA 0.066 4.568 4.556 -0.091 0.000 0.279 118 H C 0.242 175.521 175.328 -0.083 0.000 0.990 118 H CA 0.869 56.842 56.048 -0.125 0.000 1.288 118 H CB 0.881 30.568 29.762 -0.126 0.000 1.446 118 H HN -0.764 7.282 8.280 -0.391 0.000 0.538 119 S N -1.394 114.315 115.700 0.014 0.000 2.592 119 S HA 0.073 4.549 4.470 0.011 0.000 0.243 119 S C -0.247 174.339 174.600 -0.022 0.000 1.160 119 S CA -0.929 57.271 58.200 -0.000 0.000 1.145 119 S CB 0.027 63.226 63.200 -0.003 0.000 0.909 119 S HN -0.108 8.181 8.310 -0.035 0.000 0.487 120 G N 1.148 109.929 108.800 -0.032 0.000 2.616 120 G HA2 0.180 4.067 3.960 -0.035 0.000 0.268 120 G HA3 0.180 4.166 3.960 -0.040 -0.050 0.268 120 G C -1.088 173.801 174.900 -0.020 0.000 1.213 120 G CA -1.992 43.088 45.100 -0.033 0.000 0.926 120 G HN -0.650 7.561 8.290 -0.033 0.059 0.523 121 P HA -0.013 4.400 4.420 -0.011 0.000 0.239 121 P C -0.849 176.445 177.300 -0.010 0.000 1.184 121 P CA 0.421 63.514 63.100 -0.012 0.000 0.760 121 P CB 0.167 31.860 31.700 -0.012 0.000 0.884 122 S N 0.019 115.713 115.700 -0.011 0.000 2.681 122 S HA 0.132 4.599 4.470 -0.006 0.000 0.299 122 S C -0.653 173.944 174.600 -0.005 0.000 1.113 122 S CA -1.024 57.171 58.200 -0.008 0.000 1.013 122 S CB 1.144 64.338 63.200 -0.010 0.000 1.076 122 S HN -0.520 7.686 8.310 -0.015 0.095 0.534 123 S N 1.199 116.898 115.700 -0.002 0.000 2.519 123 S HA 0.223 4.695 4.470 0.003 0.000 0.245 123 S C -0.091 174.511 174.600 0.004 0.000 1.152 123 S CA -0.088 58.114 58.200 0.002 0.000 1.175 123 S CB 0.264 63.465 63.200 0.002 0.000 0.829 123 S HN -0.052 8.257 8.310 -0.002 0.000 0.472 124 G N 0.000 108.802 108.800 0.003 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 124 G CA 0.000 45.103 45.100 0.006 0.000 0.502 124 G HN 0.000 8.205 8.290 -0.001 0.084 0.925