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 2eec_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFKV RVGEPGQAGN PALVSAYGTG LEGGTTGIQS EFFINTTRAG DATA SEQUENCE PGTLSVTIEG PSKVKMDCQE TPEGYKVMYT PMAPGNYLIS VKYGGPNHIV DATA SEQUENCE GSPFKAKVTG QRLVSPGSAN ETSSI 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -0.579 115.119 115.700 -0.005 0.000 2.615 2 S HA 0.727 5.193 4.470 -0.006 0.000 0.268 2 S C -0.895 173.701 174.600 -0.007 0.000 1.146 2 S CA -0.631 57.565 58.200 -0.006 0.000 0.818 2 S CB 1.647 64.844 63.200 -0.007 0.000 1.111 2 S HN 1.180 9.487 8.310 -0.004 0.000 0.465 3 S N 0.035 115.730 115.700 -0.009 0.000 2.625 3 S HA 0.232 4.696 4.470 -0.009 0.000 0.271 3 S C -0.437 174.155 174.600 -0.014 0.000 1.161 3 S CA -0.448 57.746 58.200 -0.010 0.000 0.820 3 S CB 1.193 64.388 63.200 -0.009 0.000 1.137 3 S HN 0.131 8.436 8.310 -0.010 0.000 0.470 4 G N -0.139 108.651 108.800 -0.017 0.000 2.601 4 G HA2 0.305 4.251 3.960 -0.024 0.000 0.317 4 G HA3 0.305 4.250 3.960 -0.025 0.000 0.317 4 G C -0.716 174.164 174.900 -0.033 0.000 1.246 4 G CA -0.364 44.721 45.100 -0.024 0.000 1.012 4 G HN -0.038 8.243 8.290 -0.015 0.000 0.494 5 S N -0.538 115.135 115.700 -0.045 0.000 2.664 5 S HA 0.298 4.733 4.470 -0.057 0.000 0.304 5 S C -1.064 173.477 174.600 -0.097 0.000 1.099 5 S CA -0.636 57.526 58.200 -0.064 0.000 1.003 5 S CB 1.229 64.391 63.200 -0.062 0.000 1.092 5 S HN -0.157 8.127 8.310 -0.044 0.000 0.525 6 S N 0.362 115.974 115.700 -0.145 0.000 2.616 6 S HA 0.561 4.889 4.470 -0.236 0.000 0.276 6 S C -1.348 172.986 174.600 -0.444 0.000 1.159 6 S CA -0.468 57.581 58.200 -0.252 0.000 1.000 6 S CB 1.448 64.529 63.200 -0.199 0.000 1.117 6 S HN 0.415 8.647 8.310 -0.131 0.000 0.464 7 G N 2.321 110.771 108.800 -0.584 0.000 3.176 7 G HA2 0.448 3.930 3.960 -0.795 0.000 0.272 7 G HA3 0.448 4.186 3.960 -0.368 0.000 0.272 7 G C -2.213 172.029 174.900 -1.096 0.000 1.349 7 G CA -0.067 44.593 45.100 -0.734 0.000 0.953 7 G HN 0.063 8.083 8.290 -0.450 0.000 0.559 8 F N -0.066 119.884 119.950 -0.001 0.000 2.653 8 F HA 0.144 4.671 4.527 -0.000 0.000 0.327 8 F C -0.773 175.026 175.800 -0.000 0.000 1.195 8 F CA -0.128 57.872 58.000 -0.000 0.000 0.993 8 F CB 2.036 41.036 39.000 -0.000 0.000 1.259 8 F HN -0.144 8.095 8.300 -0.101 0.000 0.478 9 K N 5.535 126.017 120.400 0.137 0.000 2.527 9 K HA 0.324 4.696 4.320 0.085 0.000 0.240 9 K C -1.429 175.216 176.600 0.074 0.000 0.989 9 K CA -0.283 56.054 56.287 0.082 0.000 0.985 9 K CB -0.211 32.312 32.500 0.039 0.000 1.221 9 K HN 0.324 8.648 8.250 0.124 0.000 0.458 10 V N 0.591 120.547 119.914 0.070 0.000 2.789 10 V HA 0.237 4.383 4.120 0.043 0.000 0.311 10 V C -0.698 175.416 176.094 0.033 0.000 1.073 10 V CA -0.453 61.876 62.300 0.048 0.000 0.921 10 V CB 1.837 33.688 31.823 0.046 0.000 1.009 10 V HN 0.137 8.374 8.190 0.077 0.000 0.426 11 R N 5.084 125.599 120.500 0.025 0.000 2.500 11 R HA 0.208 4.559 4.340 0.019 0.000 0.277 11 R C -0.419 175.890 176.300 0.014 0.000 1.026 11 R CA -0.922 55.189 56.100 0.018 0.000 1.058 11 R CB 0.844 31.153 30.300 0.016 0.000 1.078 11 R HN 0.232 8.517 8.270 0.024 0.000 0.509 12 V N 3.374 123.295 119.914 0.012 0.000 2.393 12 V HA -0.147 3.978 4.120 0.007 0.000 0.257 12 V C 0.514 176.613 176.094 0.008 0.000 1.040 12 V CA 0.697 63.002 62.300 0.009 0.000 1.097 12 V CB -0.494 31.334 31.823 0.008 0.000 1.101 12 V HN 0.371 8.568 8.190 0.012 0.000 0.479 13 G N 7.002 115.807 108.800 0.008 0.000 3.314 13 G HA2 0.100 4.065 3.960 0.008 0.000 0.238 13 G HA3 0.100 4.065 3.960 0.008 0.000 0.238 13 G C -0.849 174.055 174.900 0.007 0.000 1.184 13 G CA -0.090 45.015 45.100 0.008 0.000 0.806 13 G HN 0.025 8.320 8.290 0.007 0.000 0.536 14 E N -1.194 119.010 120.200 0.007 0.000 2.312 14 E HA 0.165 4.519 4.350 0.007 0.000 0.267 14 E C -1.473 175.132 176.600 0.008 0.000 0.894 14 E CA -2.290 54.114 56.400 0.007 0.000 0.773 14 E CB 2.163 31.866 29.700 0.006 0.000 1.241 14 E HN -0.213 8.052 8.360 0.007 0.099 0.432 15 P HA -0.022 4.404 4.420 0.011 0.000 0.226 15 P C 0.516 177.823 177.300 0.013 0.000 1.153 15 P CA 0.677 63.784 63.100 0.012 0.000 0.777 15 P CB 0.840 32.548 31.700 0.014 0.000 0.794 16 G N -0.400 108.407 108.800 0.012 0.000 4.890 16 G HA2 -0.291 3.674 3.960 0.008 0.000 0.221 16 G HA3 -0.291 3.676 3.960 0.011 0.000 0.221 16 G C -0.873 174.036 174.900 0.015 0.000 1.472 16 G CA -0.157 44.949 45.100 0.011 0.000 0.962 16 G HN -0.051 8.193 8.290 0.010 0.052 0.671 17 Q N 3.050 122.863 119.800 0.021 0.000 2.342 17 Q HA 0.152 4.509 4.340 0.029 0.000 0.267 17 Q C -1.635 174.387 176.000 0.036 0.000 1.038 17 Q CA -0.650 55.171 55.803 0.030 0.000 0.832 17 Q CB 1.759 30.517 28.738 0.033 0.000 1.323 17 Q HN -0.172 8.066 8.270 0.020 0.043 0.448 18 A N 3.451 126.299 122.820 0.047 0.000 2.532 18 A HA 0.098 4.447 4.320 0.049 0.000 0.296 18 A C -0.758 176.875 177.584 0.082 0.000 1.058 18 A CA -0.054 52.015 52.037 0.053 0.000 0.729 18 A CB 1.083 20.105 19.000 0.038 0.000 1.285 18 A HN 0.292 8.472 8.150 0.050 0.000 0.396 19 G N 1.538 110.396 108.800 0.098 0.000 2.249 19 G HA2 -0.244 3.865 3.960 0.248 0.000 0.281 19 G HA3 -0.244 3.787 3.960 0.117 0.000 0.281 19 G C -1.184 173.816 174.900 0.167 0.000 0.862 19 G CA 0.792 45.989 45.100 0.161 0.000 1.237 19 G HN 0.078 8.412 8.290 0.073 0.000 0.340 20 N N 5.314 124.128 118.700 0.189 0.000 2.573 20 N HA 0.250 5.049 4.740 0.098 0.000 0.262 20 N C -1.202 174.342 175.510 0.057 0.000 1.029 20 N CA -3.224 49.887 53.050 0.102 0.000 0.882 20 N CB 1.700 40.212 38.487 0.041 0.000 1.204 20 N HN -0.187 8.326 8.380 0.221 0.000 0.519 21 P HA -0.050 4.366 4.420 -0.008 0.000 0.221 21 P C -0.046 177.247 177.300 -0.012 0.000 1.150 21 P CA 1.317 64.467 63.100 0.082 0.000 0.800 21 P CB 0.569 32.374 31.700 0.175 0.000 0.787 22 A N -1.932 120.892 122.820 0.008 0.000 1.902 22 A HA -0.166 4.171 4.320 0.030 0.000 0.217 22 A C 1.471 179.052 177.584 -0.004 0.000 1.181 22 A CA 2.301 54.346 52.037 0.013 0.000 0.623 22 A CB -0.735 18.276 19.000 0.018 0.000 0.818 22 A HN -0.412 7.898 8.150 0.022 -0.146 0.443 23 L N -3.410 117.795 121.223 -0.031 0.000 2.129 23 L HA -0.288 4.045 4.340 -0.012 0.000 0.212 23 L C 0.258 177.099 176.870 -0.048 0.000 1.087 23 L CA 1.039 55.857 54.840 -0.038 0.000 0.757 23 L CB 0.085 42.112 42.059 -0.053 0.000 0.896 23 L HN -0.845 7.572 8.230 -0.030 -0.205 0.434 24 V N -2.716 117.134 119.914 -0.106 0.000 2.557 24 V HA -0.254 3.976 4.120 -0.100 -0.170 0.301 24 V C -0.195 175.920 176.094 0.035 0.000 1.026 24 V CA 1.624 63.873 62.300 -0.085 0.000 1.137 24 V CB -0.665 31.072 31.823 -0.144 0.000 0.917 24 V HN -0.938 7.034 8.190 -0.152 0.127 0.484 25 S N 6.381 122.127 115.700 0.077 0.000 2.568 25 S HA 0.346 4.900 4.470 0.139 0.000 0.293 25 S C -1.756 172.935 174.600 0.152 0.000 1.089 25 S CA -1.224 57.060 58.200 0.140 0.000 0.945 25 S CB 3.147 66.451 63.200 0.172 0.000 1.077 25 S HN -0.355 7.991 8.310 0.061 0.000 0.485 26 A N 1.844 124.744 122.820 0.134 0.000 2.398 26 A HA 0.655 5.108 4.320 -0.024 -0.148 0.301 26 A C -1.776 175.804 177.584 -0.006 0.000 1.041 26 A CA -0.732 51.300 52.037 -0.008 0.000 0.711 26 A CB 3.005 21.927 19.000 -0.131 0.000 1.240 26 A HN 0.210 8.445 8.150 0.142 0.000 0.420 27 Y N -0.216 120.087 120.300 0.005 0.000 2.624 27 Y HA 0.324 4.800 4.550 -0.124 0.000 0.334 27 Y C -2.202 173.755 175.900 0.094 0.000 1.155 27 Y CA -1.126 56.967 58.100 -0.012 0.000 1.046 27 Y CB 1.530 40.003 38.460 0.020 0.000 1.316 27 Y HN -0.146 7.906 8.280 -0.379 0.000 0.457 28 G N -1.150 107.788 108.800 0.229 0.000 2.455 28 G HA2 -0.093 4.010 3.960 0.238 0.000 0.223 28 G HA3 -0.093 3.954 3.960 0.144 0.000 0.223 28 G C -1.251 173.704 174.900 0.091 0.000 1.226 28 G CA 0.587 45.789 45.100 0.171 0.000 0.948 28 G HN -0.432 7.981 8.290 0.204 0.000 0.478 29 T N 3.025 117.604 114.554 0.041 0.000 2.971 29 T HA 0.353 4.710 4.350 0.012 0.000 0.252 29 T C 1.624 176.314 174.700 -0.016 0.000 1.022 29 T CA 1.001 63.103 62.100 0.003 0.000 0.980 29 T CB 0.768 69.621 68.868 -0.023 0.000 1.044 29 T HN -0.203 8.055 8.240 0.030 0.000 0.501 30 G N 1.626 110.426 108.800 -0.001 0.000 2.421 30 G HA2 -0.092 3.810 3.960 -0.097 0.000 0.217 30 G HA3 -0.092 3.877 3.960 0.014 0.000 0.217 30 G C -0.030 174.919 174.900 0.082 0.000 1.143 30 G CA 1.373 46.471 45.100 -0.003 0.000 0.784 30 G HN -0.614 7.700 8.290 0.041 0.000 0.541 31 L N -2.623 118.598 121.223 -0.003 0.000 2.313 31 L HA -0.160 4.145 4.340 -0.057 0.000 0.214 31 L C 1.491 178.336 176.870 -0.042 0.000 1.119 31 L CA 1.033 55.820 54.840 -0.089 0.000 0.809 31 L CB -0.193 41.699 42.059 -0.279 0.000 0.933 31 L HN -0.287 7.917 8.230 -0.012 0.019 0.449 32 E N -2.827 117.361 120.200 -0.020 0.000 2.085 32 E HA -0.263 4.078 4.350 -0.015 0.000 0.194 32 E C 0.518 177.118 176.600 0.000 0.000 0.994 32 E CA 1.773 58.167 56.400 -0.010 0.000 0.801 32 E CB -0.002 29.694 29.700 -0.006 0.000 0.743 32 E HN 0.114 8.321 8.360 -0.015 0.144 0.453 33 G N -4.492 104.313 108.800 0.009 0.000 2.488 33 G HA2 0.140 4.113 3.960 0.021 0.000 0.301 33 G HA3 0.140 4.104 3.960 0.006 0.000 0.301 33 G C -1.920 172.991 174.900 0.019 0.000 1.339 33 G CA -0.389 44.719 45.100 0.014 0.000 0.803 33 G HN -1.031 7.265 8.290 0.010 0.000 0.482 34 G N -0.627 108.175 108.800 0.004 0.000 2.468 34 G HA2 0.389 4.349 3.960 -0.001 0.000 0.320 34 G HA3 0.389 4.312 3.960 -0.061 0.000 0.320 34 G C -1.110 173.767 174.900 -0.038 0.000 1.137 34 G CA -0.613 44.471 45.100 -0.026 0.000 0.984 34 G HN -0.189 8.104 8.290 0.006 0.000 0.462 35 T N 9.845 124.373 114.554 -0.044 0.000 2.832 35 T HA 0.175 4.506 4.350 -0.031 0.000 0.313 35 T C -0.474 174.198 174.700 -0.047 0.000 1.035 35 T CA -0.657 61.417 62.100 -0.043 0.000 0.950 35 T CB 0.531 69.370 68.868 -0.049 0.000 0.984 35 T HN 0.098 8.310 8.240 -0.046 0.000 0.486 36 T N 8.274 122.808 114.554 -0.034 0.000 2.750 36 T HA -0.138 4.358 4.350 -0.030 -0.165 0.286 36 T C 0.553 175.243 174.700 -0.016 0.000 0.911 36 T CA 0.650 62.736 62.100 -0.023 0.000 1.130 36 T CB -1.192 67.673 68.868 -0.005 0.000 0.873 36 T HN 0.116 8.340 8.240 -0.026 0.000 0.536 37 G N 6.539 115.328 108.800 -0.019 0.000 2.336 37 G HA2 -0.190 3.764 3.960 -0.010 0.000 0.194 37 G HA3 -0.190 3.761 3.960 -0.014 0.000 0.194 37 G C -1.072 173.810 174.900 -0.030 0.000 0.999 37 G CA -0.333 44.757 45.100 -0.017 0.000 0.669 37 G HN -0.103 8.174 8.290 -0.022 0.000 0.482 38 I N 1.922 122.465 120.570 -0.045 0.000 2.493 38 I HA 0.106 4.245 4.170 -0.053 0.000 0.298 38 I C -1.798 174.262 176.117 -0.095 0.000 0.998 38 I CA -1.119 60.144 61.300 -0.062 0.000 1.137 38 I CB 2.377 40.339 38.000 -0.062 0.000 1.310 38 I HN -0.671 7.451 8.210 -0.046 0.061 0.445 39 Q N 6.001 125.738 119.800 -0.104 0.000 2.349 39 Q HA 0.028 4.269 4.340 -0.165 0.000 0.254 39 Q C -0.990 174.889 176.000 -0.203 0.000 0.980 39 Q CA -0.356 55.358 55.803 -0.148 0.000 0.924 39 Q CB 0.249 28.919 28.738 -0.112 0.000 1.209 39 Q HN 0.258 8.478 8.270 -0.085 0.000 0.445 40 S N 8.005 123.510 115.700 -0.325 0.000 2.651 40 S HA 0.250 4.579 4.470 -0.234 0.000 0.291 40 S C -1.421 172.945 174.600 -0.391 0.000 1.141 40 S CA -0.963 57.030 58.200 -0.345 0.000 1.027 40 S CB 1.927 64.888 63.200 -0.397 0.000 1.043 40 S HN 0.017 8.081 8.310 -0.410 0.000 0.530 41 E N -0.555 119.473 120.200 -0.286 0.000 2.390 41 E HA 0.910 5.218 4.350 -0.397 -0.196 0.277 41 E C -1.758 174.699 176.600 -0.239 0.000 0.939 41 E CA -1.617 54.580 56.400 -0.339 0.000 0.769 41 E CB 3.653 33.122 29.700 -0.385 0.000 1.251 41 E HN -0.118 8.111 8.360 -0.219 0.000 0.450 42 F N -2.922 116.850 119.950 -0.296 0.000 2.581 42 F HA 0.386 4.733 4.527 -0.300 0.000 0.311 42 F C -2.554 173.042 175.800 -0.340 0.000 1.113 42 F CA -1.321 56.508 58.000 -0.285 0.000 0.935 42 F CB 2.384 41.290 39.000 -0.157 0.000 1.232 42 F HN -0.240 7.546 8.300 -0.855 0.000 0.445 43 F N 0.271 120.149 119.950 -0.120 0.000 2.382 43 F HA 0.186 4.603 4.527 -0.183 0.000 0.331 43 F C -0.447 175.242 175.800 -0.185 0.000 1.121 43 F CA -0.729 57.129 58.000 -0.236 0.000 1.183 43 F CB 2.200 40.995 39.000 -0.342 0.000 1.207 43 F HN -0.245 7.982 8.300 -0.122 0.000 0.555 44 I N 1.587 122.264 120.570 0.178 0.000 2.359 44 I HA 0.130 4.497 4.170 0.144 -0.110 0.284 44 I C -1.276 174.886 176.117 0.076 0.000 1.018 44 I CA -1.132 60.265 61.300 0.161 0.000 1.173 44 I CB 1.024 39.193 38.000 0.282 0.000 1.326 44 I HN 0.031 8.390 8.210 0.249 0.000 0.462 45 N N 7.566 126.298 118.700 0.054 0.000 2.406 45 N HA -0.084 4.679 4.740 0.039 0.000 0.274 45 N C -0.191 175.335 175.510 0.026 0.000 1.249 45 N CA 0.650 53.740 53.050 0.066 0.000 0.951 45 N CB 0.551 39.134 38.487 0.160 0.000 1.241 45 N HN 0.281 8.687 8.380 0.043 0.000 0.485 46 T N 1.868 116.417 114.554 -0.008 0.000 3.339 46 T HA 0.316 4.627 4.350 -0.065 0.000 0.292 46 T C 0.405 175.087 174.700 -0.031 0.000 1.012 46 T CA -0.724 61.359 62.100 -0.028 0.000 0.937 46 T CB 0.664 69.545 68.868 0.021 0.000 1.164 46 T HN -0.460 7.765 8.240 -0.024 0.000 0.509 47 T N -0.294 114.243 114.554 -0.030 0.000 2.937 47 T HA -0.218 4.115 4.350 -0.028 0.000 0.260 47 T C 1.272 175.963 174.700 -0.014 0.000 1.051 47 T CA 2.081 64.166 62.100 -0.025 0.000 1.141 47 T CB 0.064 68.915 68.868 -0.028 0.000 0.879 47 T HN 0.087 8.314 8.240 -0.021 0.000 0.459 48 R N 0.199 120.688 120.500 -0.018 0.000 2.119 48 R HA -0.057 4.279 4.340 -0.007 0.000 0.222 48 R C 0.510 176.799 176.300 -0.018 0.000 1.088 48 R CA 1.534 57.625 56.100 -0.015 0.000 0.984 48 R CB -0.733 29.557 30.300 -0.016 0.000 0.884 48 R HN 0.211 8.469 8.270 -0.020 0.000 0.447 49 A N -3.882 118.904 122.820 -0.055 0.000 1.840 49 A HA -0.080 4.206 4.320 -0.056 0.000 0.214 49 A C -0.015 177.609 177.584 0.066 0.000 1.198 49 A CA 0.948 52.935 52.037 -0.082 0.000 0.608 49 A CB 0.677 19.440 19.000 -0.394 0.000 0.839 49 A HN -0.072 8.035 8.150 -0.072 0.000 0.443 50 G N -4.089 104.764 108.800 0.088 0.000 2.339 50 G HA2 -0.059 3.951 3.960 0.084 0.000 0.381 50 G HA3 -0.059 4.006 3.960 0.176 0.000 0.381 50 G C -2.740 172.274 174.900 0.190 0.000 1.400 50 G CA -0.433 44.752 45.100 0.141 0.000 1.002 50 G HN -0.891 7.419 8.290 0.033 0.000 0.633 51 P HA -0.019 4.477 4.420 0.126 0.000 0.239 51 P C 0.191 177.613 177.300 0.203 0.000 1.184 51 P CA -0.026 63.161 63.100 0.144 0.000 0.760 51 P CB 0.418 32.171 31.700 0.088 0.000 0.884 52 G N 0.465 109.396 108.800 0.220 0.000 2.902 52 G HA2 -0.274 3.707 3.960 0.035 0.000 0.240 52 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.240 52 G C -0.479 174.488 174.900 0.112 0.000 1.244 52 G CA -0.338 44.819 45.100 0.095 0.000 0.862 52 G HN -0.278 8.058 8.290 0.253 0.106 0.603 53 T N 0.149 114.674 114.554 -0.049 0.000 2.860 53 T HA 0.019 4.386 4.350 0.030 0.000 0.299 53 T C -0.569 174.117 174.700 -0.023 0.000 1.045 53 T CA 0.808 62.888 62.100 -0.033 0.000 1.071 53 T CB 0.706 69.526 68.868 -0.080 0.000 0.985 53 T HN -0.055 8.109 8.240 -0.126 0.000 0.537 54 L N -1.203 120.007 121.223 -0.022 0.000 2.409 54 L HA 0.757 5.278 4.340 0.127 -0.105 0.255 54 L C -1.723 175.125 176.870 -0.036 0.000 1.027 54 L CA -1.746 53.125 54.840 0.051 0.000 0.834 54 L CB 3.444 45.596 42.059 0.155 0.000 1.426 54 L HN 0.047 8.209 8.230 -0.114 0.000 0.411 55 S N -1.052 114.667 115.700 0.032 0.000 2.546 55 S HA 0.388 4.842 4.470 -0.027 0.000 0.274 55 S C -2.401 172.237 174.600 0.063 0.000 1.121 55 S CA -0.416 57.793 58.200 0.015 0.000 0.887 55 S CB 3.444 66.651 63.200 0.012 0.000 1.094 55 S HN 0.206 8.577 8.310 0.102 0.000 0.474 56 V N 3.516 123.463 119.914 0.056 0.000 2.612 56 V HA 0.670 5.050 4.120 0.121 -0.188 0.301 56 V C -1.270 174.866 176.094 0.070 0.000 1.059 56 V CA -1.335 61.026 62.300 0.102 0.000 0.886 56 V CB 3.109 35.028 31.823 0.161 0.000 1.007 56 V HN 0.226 8.431 8.190 0.025 0.000 0.426 57 T N 10.114 124.703 114.554 0.060 0.000 2.876 57 T HA 0.330 4.698 4.350 0.031 0.000 0.289 57 T C -1.719 172.994 174.700 0.022 0.000 1.014 57 T CA -0.616 61.502 62.100 0.030 0.000 0.986 57 T CB 3.042 71.915 68.868 0.008 0.000 1.021 57 T HN 0.165 8.444 8.240 0.066 0.000 0.458 58 I N 4.928 125.503 120.570 0.008 0.000 2.498 58 I HA 0.708 5.083 4.170 -0.017 -0.215 0.290 58 I C -1.552 174.552 176.117 -0.021 0.000 1.032 58 I CA -1.187 60.105 61.300 -0.014 0.000 1.073 58 I CB 2.441 40.413 38.000 -0.046 0.000 1.251 58 I HN 0.437 8.654 8.210 0.011 0.000 0.426 59 E N 4.384 124.558 120.200 -0.044 0.000 2.303 59 E HA 0.459 4.755 4.350 -0.089 0.000 0.254 59 E C -0.469 175.986 176.600 -0.241 0.000 0.979 59 E CA -2.431 53.908 56.400 -0.102 0.000 0.843 59 E CB 4.059 33.702 29.700 -0.095 0.000 1.245 59 E HN 0.643 8.872 8.360 -0.032 0.111 0.413 60 G N -1.633 106.961 108.800 -0.343 0.000 2.361 60 G HA2 -0.103 3.661 3.960 -0.586 0.000 0.305 60 G HA3 -0.103 3.059 3.960 -1.331 0.000 0.305 60 G C -2.543 172.088 174.900 -0.449 0.000 1.367 60 G CA -0.459 44.235 45.100 -0.678 0.000 0.951 60 G HN -0.083 8.069 8.290 -0.230 0.000 0.615 61 P HA -0.039 4.290 4.420 -0.151 0.000 0.226 61 P C -1.193 176.030 177.300 -0.129 0.000 1.153 61 P CA 0.561 63.539 63.100 -0.203 0.000 0.777 61 P CB 0.729 32.347 31.700 -0.137 0.000 0.794 62 S N -1.333 114.281 115.700 -0.143 0.000 2.733 62 S HA 0.122 4.592 4.470 0.001 0.000 0.294 62 S C -0.802 173.836 174.600 0.064 0.000 1.149 62 S CA -0.851 57.357 58.200 0.014 0.000 1.034 62 S CB 1.808 65.080 63.200 0.119 0.000 1.015 62 S HN -0.249 7.806 8.310 -0.346 0.047 0.486 63 K N 5.010 125.434 120.400 0.040 0.000 2.339 63 K HA -0.147 4.199 4.320 0.043 0.000 0.260 63 K C -0.758 175.916 176.600 0.122 0.000 0.989 63 K CA 0.737 57.060 56.287 0.060 0.000 0.888 63 K CB 0.769 33.290 32.500 0.034 0.000 0.983 63 K HN 0.357 8.618 8.250 0.017 0.000 0.515 64 V N -5.714 114.270 119.914 0.117 0.000 2.932 64 V HA 0.221 4.415 4.120 0.124 0.000 0.307 64 V C -1.064 175.091 176.094 0.102 0.000 1.147 64 V CA -1.517 60.862 62.300 0.133 0.000 0.951 64 V CB 2.731 34.667 31.823 0.188 0.000 1.031 64 V HN -0.113 8.131 8.190 0.089 0.000 0.426 65 K N 6.135 126.588 120.400 0.089 0.000 2.245 65 K HA -0.043 4.310 4.320 0.055 0.000 0.281 65 K C -0.470 176.179 176.600 0.082 0.000 1.079 65 K CA -0.401 55.926 56.287 0.067 0.000 1.000 65 K CB -0.422 32.106 32.500 0.047 0.000 1.038 65 K HN 0.434 8.737 8.250 0.089 0.000 0.430 66 M N 6.158 125.804 119.600 0.077 0.000 2.211 66 M HA 0.005 4.695 4.480 0.127 -0.134 0.356 66 M C -0.164 176.164 176.300 0.045 0.000 1.216 66 M CA 0.747 56.098 55.300 0.084 0.000 1.134 66 M CB 1.294 33.940 32.600 0.076 0.000 1.564 66 M HN -0.234 8.094 8.290 0.064 0.000 0.463 67 D N 3.698 124.116 120.400 0.030 0.000 2.457 67 D HA 0.372 5.015 4.640 0.005 0.000 0.240 67 D C -2.281 174.009 176.300 -0.016 0.000 1.041 67 D CA -0.467 53.533 54.000 -0.000 0.000 0.861 67 D CB 3.498 44.288 40.800 -0.017 0.000 1.394 67 D HN 0.009 8.405 8.370 0.043 0.000 0.473 68 C N 0.888 120.181 119.300 -0.010 0.000 2.551 68 C HA 0.722 5.398 4.460 -0.016 -0.226 0.332 68 C C -1.520 173.482 174.990 0.020 0.000 1.139 68 C CA -1.564 57.452 59.018 -0.003 0.000 1.328 68 C CB 2.488 30.223 27.740 -0.009 0.000 1.903 68 C HN 0.423 8.650 8.230 -0.004 0.000 0.459 69 Q N 6.201 126.029 119.800 0.046 0.000 2.413 69 Q HA 0.317 4.691 4.340 0.055 0.000 0.276 69 Q C -1.649 174.433 176.000 0.137 0.000 1.099 69 Q CA -1.319 54.523 55.803 0.066 0.000 0.814 69 Q CB 4.244 33.002 28.738 0.032 0.000 1.379 69 Q HN 0.098 8.395 8.270 0.044 0.000 0.436 70 E N 3.755 124.030 120.200 0.125 0.000 2.129 70 E HA -0.036 4.470 4.350 0.261 0.000 0.283 70 E C -0.694 175.947 176.600 0.069 0.000 1.080 70 E CA 0.166 56.654 56.400 0.147 0.000 0.867 70 E CB 0.077 29.848 29.700 0.118 0.000 1.056 70 E HN 0.252 8.664 8.360 0.088 0.000 0.404 71 T N 5.031 119.598 114.554 0.022 0.000 2.912 71 T HA 0.444 4.801 4.350 0.012 0.000 0.288 71 T C -0.683 173.962 174.700 -0.092 0.000 1.030 71 T CA -3.653 58.439 62.100 -0.014 0.000 1.020 71 T CB 1.103 69.995 68.868 0.040 0.000 1.056 71 T HN -0.254 7.988 8.240 0.004 0.000 0.480 72 P HA -0.012 4.360 4.420 -0.079 0.000 0.226 72 P C -0.356 176.871 177.300 -0.122 0.000 1.153 72 P CA 1.359 64.408 63.100 -0.086 0.000 0.777 72 P CB 0.390 32.053 31.700 -0.061 0.000 0.794 73 E N -2.464 117.647 120.200 -0.149 0.000 2.364 73 E HA -0.042 4.222 4.350 -0.144 0.000 0.196 73 E C -0.461 176.027 176.600 -0.187 0.000 0.990 73 E CA -0.027 56.270 56.400 -0.171 0.000 0.886 73 E CB 0.712 30.260 29.700 -0.254 0.000 0.866 73 E HN 0.024 8.250 8.360 -0.133 0.054 0.493 74 G N -3.120 105.518 108.800 -0.270 0.000 2.070 74 G HA2 -0.022 3.539 3.960 -0.665 0.000 0.076 74 G HA3 -0.022 3.954 3.960 -0.264 -0.175 0.076 74 G C -2.358 172.053 174.900 -0.815 0.000 0.735 74 G CA 0.171 44.972 45.100 -0.500 0.000 1.158 74 G HN -0.596 7.438 8.290 -0.237 0.113 0.393 75 Y N -0.774 119.580 120.300 0.090 0.000 2.399 75 Y HA 0.465 5.184 4.550 0.052 -0.138 0.327 75 Y C -1.438 174.471 175.900 0.014 0.000 1.111 75 Y CA -0.829 57.307 58.100 0.059 0.000 1.047 75 Y CB 3.500 41.996 38.460 0.060 0.000 1.259 75 Y HN -0.318 7.983 8.280 0.034 0.000 0.434 76 K N 3.032 123.491 120.400 0.099 0.000 2.172 76 K HA 0.243 4.425 4.320 -0.229 0.000 0.276 76 K C -1.555 174.903 176.600 -0.238 0.000 1.013 76 K CA -1.446 54.761 56.287 -0.132 0.000 0.913 76 K CB 1.736 34.157 32.500 -0.132 0.000 1.055 76 K HN -0.115 8.219 8.250 0.139 0.000 0.461 77 V N 6.468 126.050 119.914 -0.552 0.000 2.444 77 V HA 0.585 4.774 4.120 -0.243 -0.215 0.294 77 V C -1.402 174.413 176.094 -0.465 0.000 1.022 77 V CA -1.460 60.536 62.300 -0.506 0.000 0.850 77 V CB 1.451 32.876 31.823 -0.663 0.000 0.992 77 V HN -0.378 7.324 8.190 -0.813 0.000 0.426 78 M N 7.525 127.000 119.600 -0.207 0.000 2.243 78 M HA 0.616 5.106 4.480 -0.285 -0.181 0.324 78 M C -1.540 174.753 176.300 -0.011 0.000 1.031 78 M CA -0.853 54.341 55.300 -0.177 0.000 0.949 78 M CB 2.543 35.044 32.600 -0.165 0.000 1.615 78 M HN -0.233 7.977 8.290 -0.134 0.000 0.430 79 Y N -0.093 120.182 120.300 -0.042 0.000 2.433 79 Y HA 0.599 5.301 4.550 -0.007 -0.155 0.337 79 Y C -1.957 173.929 175.900 -0.022 0.000 1.026 79 Y CA -2.097 56.000 58.100 -0.006 0.000 1.037 79 Y CB 2.759 41.246 38.460 0.045 0.000 1.245 79 Y HN 0.163 8.171 8.280 -0.455 0.000 0.443 80 T N 6.195 120.814 114.554 0.108 0.000 2.842 80 T HA 0.521 4.843 4.350 -0.047 0.000 0.308 80 T C -1.662 173.092 174.700 0.089 0.000 1.041 80 T CA -2.918 59.201 62.100 0.031 0.000 0.964 80 T CB 0.394 69.250 68.868 -0.019 0.000 0.972 80 T HN 0.342 8.665 8.240 0.138 0.000 0.460 81 P HA 0.166 4.630 4.420 0.072 0.000 0.271 81 P C -1.502 175.814 177.300 0.027 0.000 1.218 81 P CA -0.212 62.895 63.100 0.012 0.000 0.780 81 P CB 1.366 32.947 31.700 -0.199 0.000 0.901 82 M N 0.511 120.152 119.600 0.068 0.000 2.538 82 M HA 0.131 4.633 4.480 0.036 0.000 0.259 82 M C -1.709 174.632 176.300 0.068 0.000 1.217 82 M CA 0.563 55.898 55.300 0.058 0.000 1.131 82 M CB 2.051 34.688 32.600 0.061 0.000 1.382 82 M HN 0.480 8.840 8.290 0.116 0.000 0.520 83 A N -1.471 121.419 122.820 0.117 0.000 2.386 83 A HA 0.635 5.005 4.320 0.083 0.000 0.311 83 A C -2.771 174.921 177.584 0.179 0.000 1.068 83 A CA -3.248 48.863 52.037 0.124 0.000 0.743 83 A CB 1.359 20.429 19.000 0.117 0.000 1.258 83 A HN -0.475 7.773 8.150 0.165 0.000 0.429 84 P HA -0.097 4.400 4.420 0.128 0.000 0.273 84 P C -0.188 177.244 177.300 0.218 0.000 1.250 84 P CA -0.421 62.766 63.100 0.146 0.000 0.793 84 P CB 0.774 32.523 31.700 0.081 0.000 1.011 85 G N -2.674 106.260 108.800 0.223 0.000 2.325 85 G HA2 -0.219 3.804 3.960 0.105 0.000 0.285 85 G HA3 -0.219 3.824 3.960 0.139 0.000 0.285 85 G C -2.933 172.115 174.900 0.246 0.000 1.303 85 G CA -0.470 44.739 45.100 0.181 0.000 0.970 85 G HN -0.485 7.915 8.290 0.184 0.000 0.490 86 N N 0.562 119.328 118.700 0.109 0.000 2.434 86 N HA 0.247 5.095 4.740 0.181 0.000 0.272 86 N C -1.659 173.876 175.510 0.041 0.000 1.040 86 N CA -1.132 51.984 53.050 0.110 0.000 0.956 86 N CB 0.474 38.976 38.487 0.026 0.000 1.108 86 N HN -0.013 8.380 8.380 0.021 0.000 0.481 87 Y N 0.327 120.620 120.300 -0.013 0.000 2.468 87 Y HA 0.220 4.864 4.550 -0.040 -0.118 0.342 87 Y C -1.402 174.476 175.900 -0.038 0.000 1.021 87 Y CA -0.886 57.192 58.100 -0.036 0.000 1.079 87 Y CB 3.733 42.159 38.460 -0.056 0.000 1.226 87 Y HN -0.205 8.277 8.280 0.338 0.000 0.460 88 L N 0.797 122.055 121.223 0.059 0.000 2.385 88 L HA 0.755 5.321 4.340 0.043 -0.201 0.273 88 L C -1.802 175.071 176.870 0.006 0.000 0.990 88 L CA -1.212 53.639 54.840 0.017 0.000 0.821 88 L CB 4.453 46.491 42.059 -0.036 0.000 1.279 88 L HN -0.186 8.052 8.230 0.012 0.000 0.412 89 I N 6.228 126.814 120.570 0.026 0.000 2.411 89 I HA 0.560 4.928 4.170 0.019 -0.187 0.284 89 I C -0.862 175.224 176.117 -0.052 0.000 1.012 89 I CA -1.052 60.276 61.300 0.047 0.000 1.119 89 I CB 1.376 39.474 38.000 0.164 0.000 1.261 89 I HN 0.220 8.461 8.210 0.051 0.000 0.448 90 S N 7.991 123.655 115.700 -0.060 0.000 2.541 90 S HA 0.322 4.633 4.470 -0.264 0.000 0.283 90 S C -1.628 172.952 174.600 -0.033 0.000 1.196 90 S CA -0.491 57.636 58.200 -0.121 0.000 1.062 90 S CB 1.348 64.502 63.200 -0.076 0.000 1.009 90 S HN 0.523 8.822 8.310 -0.018 0.000 0.502 91 V N 4.999 124.878 119.914 -0.058 0.000 2.419 91 V HA 0.300 4.660 4.120 0.115 -0.171 0.287 91 V C -1.560 174.591 176.094 0.094 0.000 1.017 91 V CA -0.819 61.524 62.300 0.071 0.000 0.844 91 V CB 1.368 33.283 31.823 0.152 0.000 1.011 91 V HN 0.431 8.526 8.190 -0.157 0.000 0.429 92 K N 6.723 127.189 120.400 0.111 0.000 2.156 92 K HA 0.423 4.822 4.320 0.132 0.000 0.254 92 K C -2.104 174.613 176.600 0.194 0.000 0.950 92 K CA -1.375 54.986 56.287 0.124 0.000 0.849 92 K CB 3.288 35.829 32.500 0.070 0.000 1.100 92 K HN -0.186 8.124 8.250 0.099 0.000 0.434 93 Y N 1.221 121.545 120.300 0.039 0.000 2.399 93 Y HA 0.104 4.681 4.550 0.045 0.000 0.327 93 Y C 0.058 175.975 175.900 0.028 0.000 1.111 93 Y CA -0.108 58.020 58.100 0.046 0.000 1.047 93 Y CB 3.050 41.554 38.460 0.073 0.000 1.259 93 Y HN -0.348 8.053 8.280 0.202 0.000 0.434 94 G N 8.086 116.536 108.800 -0.583 0.000 2.550 94 G HA2 -0.447 3.209 3.960 -0.507 0.000 0.233 94 G HA3 -0.447 3.276 3.960 -0.396 0.000 0.233 94 G C -0.746 174.052 174.900 -0.171 0.000 1.170 94 G CA 0.255 45.088 45.100 -0.444 0.000 0.693 94 G HN 0.220 8.165 8.290 -0.575 0.000 0.512 95 G N -1.129 107.622 108.800 -0.083 0.000 2.664 95 G HA2 0.185 4.112 3.960 -0.056 0.000 0.303 95 G HA3 0.185 4.120 3.960 -0.043 0.000 0.303 95 G C -2.952 171.935 174.900 -0.021 0.000 1.243 95 G CA -0.169 44.903 45.100 -0.048 0.000 0.826 95 G HN -0.658 7.495 8.290 -0.046 0.109 0.498 96 P HA -0.035 4.387 4.420 0.004 0.000 0.230 96 P C -1.045 176.239 177.300 -0.027 0.000 1.158 96 P CA 0.374 63.468 63.100 -0.011 0.000 0.769 96 P CB 0.194 31.886 31.700 -0.013 0.000 0.807 97 N N -0.299 118.360 118.700 -0.068 0.000 2.475 97 N HA -0.058 4.486 4.740 -0.327 0.000 0.267 97 N C -0.505 174.923 175.510 -0.136 0.000 1.169 97 N CA 0.361 53.300 53.050 -0.185 0.000 0.947 97 N CB 0.654 39.058 38.487 -0.137 0.000 1.061 97 N HN -0.193 8.099 8.380 -0.046 0.060 0.466 98 H N -0.508 118.565 119.070 0.005 0.000 2.603 98 H HA 0.250 4.926 4.556 0.002 -0.119 0.370 98 H C 0.256 175.587 175.328 0.006 0.000 1.225 98 H CA -0.847 55.194 56.048 -0.012 0.000 1.410 98 H CB 0.935 30.655 29.762 -0.069 0.000 1.495 98 H HN 0.072 7.688 8.280 -1.107 0.000 0.602 99 I N -5.247 115.411 120.570 0.146 0.000 3.021 99 I HA 0.168 4.479 4.170 0.084 -0.090 0.303 99 I C 0.100 176.290 176.117 0.121 0.000 1.044 99 I CA -1.105 60.260 61.300 0.110 0.000 1.266 99 I CB 1.070 39.137 38.000 0.112 0.000 1.447 99 I HN -0.388 7.902 8.210 0.134 0.000 0.593 100 V N 1.588 121.568 119.914 0.111 0.000 2.763 100 V HA -0.337 3.852 4.120 0.114 0.000 0.306 100 V C 1.354 177.548 176.094 0.166 0.000 1.059 100 V CA 2.174 64.544 62.300 0.117 0.000 1.138 100 V CB -0.396 31.482 31.823 0.091 0.000 0.940 100 V HN 0.344 8.587 8.190 0.089 0.000 0.489 101 G N 6.270 115.163 108.800 0.155 0.000 2.317 101 G HA2 -0.288 3.789 3.960 0.195 0.000 0.227 101 G HA3 -0.288 3.913 3.960 0.402 0.000 0.227 101 G C -0.830 174.196 174.900 0.211 0.000 1.042 101 G CA 0.203 45.462 45.100 0.265 0.000 0.623 101 G HN 0.313 8.670 8.290 0.111 0.000 0.509 102 S N 2.315 117.917 115.700 -0.163 0.000 2.632 102 S HA 0.310 4.134 4.470 -1.193 -0.070 0.267 102 S C -1.530 172.814 174.600 -0.426 0.000 1.276 102 S CA -1.557 56.180 58.200 -0.771 0.000 0.998 102 S CB 0.722 63.328 63.200 -0.990 0.000 0.953 102 S HN -0.670 7.514 8.310 -0.044 0.100 0.547 103 P HA -0.018 3.940 4.420 -0.771 0.000 0.272 103 P C -1.332 175.720 177.300 -0.414 0.000 1.240 103 P CA -0.309 62.467 63.100 -0.539 0.000 0.791 103 P CB 0.700 32.209 31.700 -0.319 0.000 0.978 104 F N -0.615 119.294 119.950 -0.069 0.000 2.404 104 F HA 0.175 4.670 4.527 -0.053 0.000 0.354 104 F C -0.198 175.577 175.800 -0.041 0.000 1.122 104 F CA -1.789 56.174 58.000 -0.061 0.000 1.080 104 F CB 0.847 39.791 39.000 -0.092 0.000 1.131 104 F HN -0.244 7.769 8.300 -0.478 0.000 0.471 105 K N 6.365 126.854 120.400 0.149 0.000 2.354 105 K HA 0.435 4.954 4.320 0.082 -0.150 0.257 105 K C -1.136 175.518 176.600 0.091 0.000 1.062 105 K CA -1.106 55.234 56.287 0.089 0.000 0.971 105 K CB 0.269 32.799 32.500 0.050 0.000 1.305 105 K HN 0.392 8.739 8.250 0.162 0.000 0.449 106 A N 6.955 129.836 122.820 0.102 0.000 2.312 106 A HA 0.335 4.694 4.320 0.065 0.000 0.326 106 A C -1.770 175.871 177.584 0.096 0.000 1.172 106 A CA -0.931 51.156 52.037 0.085 0.000 0.821 106 A CB 2.193 21.241 19.000 0.081 0.000 1.166 106 A HN -0.102 8.119 8.150 0.118 0.000 0.493 107 K N 3.214 123.655 120.400 0.069 0.000 2.240 107 K HA 0.247 4.630 4.320 0.106 0.000 0.271 107 K C -0.922 175.708 176.600 0.050 0.000 1.018 107 K CA -0.852 55.479 56.287 0.073 0.000 0.874 107 K CB 1.017 33.548 32.500 0.052 0.000 1.098 107 K HN 0.274 8.555 8.250 0.053 0.000 0.458 108 V N 7.925 127.876 119.914 0.062 0.000 2.427 108 V HA 0.358 4.552 4.120 -0.013 -0.082 0.286 108 V C -0.434 175.682 176.094 0.036 0.000 1.034 108 V CA -0.806 61.500 62.300 0.011 0.000 0.893 108 V CB 0.763 32.540 31.823 -0.076 0.000 0.982 108 V HN -0.021 8.243 8.190 0.125 0.000 0.452 109 T N 4.100 118.664 114.554 0.017 0.000 2.807 109 T HA 0.301 4.670 4.350 0.032 0.000 0.277 109 T C -1.110 173.599 174.700 0.014 0.000 1.006 109 T CA -2.002 60.111 62.100 0.021 0.000 1.006 109 T CB 2.284 71.162 68.868 0.016 0.000 1.274 109 T HN 0.256 8.498 8.240 0.002 0.000 0.569 110 G N -1.527 107.282 108.800 0.015 0.000 3.316 110 G HA2 -0.261 3.705 3.960 0.010 0.000 0.445 110 G HA3 -0.261 3.703 3.960 0.007 0.000 0.445 110 G C -0.922 173.988 174.900 0.017 0.000 1.002 110 G CA -0.468 44.639 45.100 0.012 0.000 0.818 110 G HN -0.145 8.155 8.290 0.016 0.000 0.404 111 Q N 0.756 120.567 119.800 0.018 0.000 2.380 111 Q HA -0.211 4.145 4.340 0.026 0.000 0.338 111 Q C 0.357 176.370 176.000 0.021 0.000 1.193 111 Q CA 0.462 56.278 55.803 0.021 0.000 1.023 111 Q CB 1.036 29.784 28.738 0.016 0.000 1.252 111 Q HN 0.121 8.400 8.270 0.015 0.000 0.422 112 R N -2.717 117.799 120.500 0.027 0.000 2.829 112 R HA -0.222 4.293 4.340 0.032 -0.156 0.267 112 R C 0.181 176.492 176.300 0.019 0.000 0.985 112 R CA 0.372 56.489 56.100 0.028 0.000 1.128 112 R CB 0.182 30.500 30.300 0.031 0.000 1.010 112 R HN 0.002 8.289 8.270 0.029 0.000 0.449 113 L N 0.118 121.352 121.223 0.018 0.000 2.475 113 L HA 0.024 4.370 4.340 0.009 0.000 0.253 113 L C 0.230 177.107 176.870 0.011 0.000 1.198 113 L CA 0.085 54.932 54.840 0.012 0.000 0.814 113 L CB 0.396 42.461 42.059 0.010 0.000 1.134 113 L HN 0.230 8.473 8.230 0.022 0.000 0.478 114 V N 2.034 121.953 119.914 0.008 0.000 2.409 114 V HA 0.210 4.335 4.120 0.009 0.000 0.291 114 V C -0.499 175.599 176.094 0.006 0.000 1.020 114 V CA -0.022 62.283 62.300 0.008 0.000 0.848 114 V CB 0.595 32.421 31.823 0.006 0.000 0.990 114 V HN 0.136 8.330 8.190 0.007 0.000 0.430 115 S N 6.118 121.823 115.700 0.007 0.000 2.543 115 S HA 0.323 4.796 4.470 0.005 0.000 0.274 115 S C -2.456 172.148 174.600 0.006 0.000 1.149 115 S CA -1.279 56.924 58.200 0.006 0.000 0.866 115 S CB 2.046 65.250 63.200 0.007 0.000 1.111 115 S HN 0.238 8.553 8.310 0.008 0.000 0.457 116 P HA 0.164 4.587 4.420 0.005 0.000 0.269 116 P C -1.025 176.278 177.300 0.005 0.000 1.252 116 P CA -0.126 62.977 63.100 0.005 0.000 0.780 116 P CB 0.142 31.844 31.700 0.004 0.000 0.829 117 G N 2.817 111.620 108.800 0.006 0.000 2.795 117 G HA2 -0.037 3.926 3.960 0.005 0.000 0.127 117 G HA3 -0.037 3.927 3.960 0.007 0.000 0.127 117 G C -1.508 173.396 174.900 0.006 0.000 1.203 117 G CA 0.501 45.605 45.100 0.006 0.000 1.145 117 G HN -0.200 8.093 8.290 0.006 0.000 0.580 118 S N 0.155 115.859 115.700 0.007 0.000 3.682 118 S HA -0.200 4.274 4.470 0.007 0.000 0.354 118 S C -1.257 173.346 174.600 0.005 0.000 1.034 118 S CA 0.013 58.217 58.200 0.007 0.000 1.084 118 S CB -0.004 63.200 63.200 0.007 0.000 0.903 118 S HN -0.031 8.284 8.310 0.008 0.000 0.470 119 A N 0.725 123.548 122.820 0.005 0.000 2.274 119 A HA 0.098 4.420 4.320 0.004 0.000 0.309 119 A C -0.348 177.239 177.584 0.004 0.000 1.226 119 A CA -0.437 51.603 52.037 0.004 0.000 0.853 119 A CB 0.711 19.713 19.000 0.004 0.000 1.146 119 A HN -0.342 7.805 8.150 0.005 0.007 0.518 120 N N 2.601 121.303 118.700 0.003 0.000 2.472 120 N HA 0.035 4.777 4.740 0.003 0.000 0.277 120 N C -0.175 175.337 175.510 0.003 0.000 1.081 120 N CA 0.069 53.120 53.050 0.003 0.000 0.973 120 N CB 1.098 39.587 38.487 0.003 0.000 1.105 120 N HN 0.263 8.645 8.380 0.003 0.000 0.470 121 E N 3.004 123.205 120.200 0.002 0.000 2.392 121 E HA 0.014 4.365 4.350 0.002 0.000 0.259 121 E C -0.418 176.183 176.600 0.002 0.000 1.108 121 E CA -0.324 56.077 56.400 0.002 0.000 0.916 121 E CB 0.999 30.700 29.700 0.002 0.000 0.989 121 E HN 0.155 8.517 8.360 0.003 0.000 0.432 122 T N 0.621 115.176 114.554 0.002 0.000 2.802 122 T HA -0.143 4.207 4.350 0.001 0.000 0.305 122 T C 0.636 175.337 174.700 0.001 0.000 1.053 122 T CA 0.760 62.860 62.100 0.001 0.000 1.058 122 T CB 0.477 69.346 68.868 0.001 0.000 0.988 122 T HN -0.036 8.205 8.240 0.002 0.000 0.539 123 S N 2.192 117.892 115.700 0.001 0.000 3.614 123 S HA -0.195 4.275 4.470 0.001 0.000 0.360 123 S C 0.236 174.836 174.600 0.001 0.000 1.023 123 S CA 0.380 58.581 58.200 0.001 0.000 1.114 123 S CB -0.434 62.766 63.200 0.001 0.000 0.907 123 S HN 0.458 8.769 8.310 0.001 0.000 0.470 124 S N 0.391 116.092 115.700 0.001 0.000 2.368 124 S HA -0.301 4.169 4.470 0.001 0.000 0.226 124 S C 1.325 175.925 174.600 0.000 0.000 1.044 124 S CA 1.872 60.072 58.200 0.001 0.000 1.062 124 S CB 0.227 63.428 63.200 0.001 0.000 0.931 124 S HN 0.112 8.415 8.310 0.001 0.007 0.440 125 I N 0.000 120.570 120.570 0.000 0.000 2.984 125 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 125 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 125 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 125 I HN 0.000 8.210 8.210 0.000 0.000 0.494