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 2g46_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFNDRVIVKK SPLGGYGVFA RKSFEKGELV EECLCIVRHN DDWGTALEDY DATA SEQUENCE LFSRKNMSAM ALGFGAIFNH SKDPNARHEL TAGLKRMRIF TIKPIAIGEE DATA SEQUENCE ITISYGDDYW LSRPRLTQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.325 4.480 -0.258 0.000 0.227 1 M C 0.000 176.109 176.300 -0.319 0.000 1.140 1 M CA 0.000 55.113 55.300 -0.311 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 F N -0.756 119.173 119.950 -0.035 0.000 2.459 2 F HA 0.098 4.613 4.527 -0.019 0.000 0.346 2 F C -0.880 174.900 175.800 -0.033 0.000 1.128 2 F CA -1.192 56.792 58.000 -0.027 0.000 1.268 2 F CB 0.234 39.224 39.000 -0.017 0.000 1.161 2 F HN -0.451 7.470 8.300 -0.631 0.000 0.583 3 N N 2.914 121.731 118.700 0.196 0.000 2.277 3 N HA 0.183 5.004 4.740 0.134 0.000 0.286 3 N C -0.096 175.502 175.510 0.148 0.000 1.140 3 N CA -0.137 52.987 53.050 0.123 0.000 0.799 3 N CB 3.960 42.448 38.487 0.001 0.000 1.596 3 N HN 0.204 8.707 8.380 0.205 0.000 0.473 4 D N 2.236 122.710 120.400 0.123 0.000 2.271 4 D HA -0.271 4.419 4.640 0.082 0.000 0.207 4 D C 1.205 177.556 176.300 0.086 0.000 0.983 4 D CA 2.971 57.024 54.000 0.089 0.000 0.878 4 D CB -0.012 40.828 40.800 0.067 0.000 0.920 4 D HN 0.523 8.963 8.370 0.116 0.000 0.479 5 R N -2.477 118.100 120.500 0.128 0.000 2.128 5 R HA 0.010 4.449 4.340 0.164 0.000 0.211 5 R C -0.521 175.948 176.300 0.281 0.000 1.067 5 R CA 1.625 57.867 56.100 0.236 0.000 1.010 5 R CB 0.966 31.451 30.300 0.307 0.000 0.922 5 R HN 0.128 8.420 8.270 0.115 0.047 0.457 6 V N -11.208 108.833 119.914 0.212 0.000 3.096 6 V HA 0.847 5.268 4.120 0.240 -0.156 0.310 6 V C -2.398 173.800 176.094 0.173 0.000 1.438 6 V CA -3.102 59.332 62.300 0.223 0.000 1.042 6 V CB 3.698 35.665 31.823 0.240 0.000 1.069 6 V HN -0.971 7.229 8.190 0.158 0.085 0.470 7 I N -3.583 117.105 120.570 0.198 0.000 3.066 7 I HA 0.371 4.626 4.170 0.141 0.000 0.307 7 I C -2.746 173.473 176.117 0.169 0.000 1.366 7 I CA -1.407 59.993 61.300 0.167 0.000 0.972 7 I CB 4.426 42.523 38.000 0.161 0.000 1.307 7 I HN 0.128 8.488 8.210 0.250 0.000 0.470 8 V N 3.445 123.438 119.914 0.133 0.000 2.481 8 V HA 0.133 4.386 4.120 0.221 0.000 0.286 8 V C -1.576 174.530 176.094 0.021 0.000 1.042 8 V CA -0.552 61.844 62.300 0.160 0.000 0.928 8 V CB 0.888 32.857 31.823 0.243 0.000 0.986 8 V HN 0.157 8.423 8.190 0.127 0.000 0.462 9 K N 6.878 127.271 120.400 -0.013 0.000 2.464 9 K HA 0.233 4.386 4.320 -0.278 0.000 0.253 9 K C -1.112 175.336 176.600 -0.253 0.000 0.933 9 K CA -1.798 54.352 56.287 -0.228 0.000 0.801 9 K CB 2.991 35.184 32.500 -0.511 0.000 1.271 9 K HN 0.359 8.672 8.250 0.105 0.000 0.430 10 K N 1.388 121.444 120.400 -0.574 0.000 3.653 10 K HA -0.331 3.637 4.320 -0.587 0.000 0.275 10 K C -1.625 174.748 176.600 -0.379 0.000 0.962 10 K CA 1.120 57.111 56.287 -0.493 0.000 0.773 10 K CB -2.590 29.705 32.500 -0.342 0.000 1.463 10 K HN 0.461 8.148 8.250 -0.939 0.000 0.450 11 S N 0.134 115.634 115.700 -0.333 0.000 2.715 11 S HA 0.466 4.621 4.470 -0.525 0.000 0.307 11 S C -0.346 174.156 174.600 -0.164 0.000 1.119 11 S CA -2.612 55.368 58.200 -0.366 0.000 0.937 11 S CB 1.364 64.379 63.200 -0.307 0.000 1.150 11 S HN -0.723 7.420 8.310 -0.279 0.000 0.521 12 P HA 0.023 4.412 4.420 -0.052 0.000 0.223 12 P C -0.329 176.978 177.300 0.012 0.000 1.151 12 P CA 1.922 65.000 63.100 -0.036 0.000 0.787 12 P CB 0.424 32.118 31.700 -0.010 0.000 0.788 13 L N -4.053 117.203 121.223 0.055 0.000 3.443 13 L HA 0.217 4.588 4.340 0.051 0.000 0.339 13 L C -1.404 175.531 176.870 0.108 0.000 1.326 13 L CA -0.418 54.467 54.840 0.075 0.000 0.920 13 L CB 1.236 43.347 42.059 0.086 0.000 1.364 13 L HN -0.502 7.737 8.230 0.080 0.039 0.612 14 G N -1.229 107.633 108.800 0.104 0.000 2.612 14 G HA2 0.305 4.349 3.960 0.141 0.000 0.298 14 G HA3 0.305 4.410 3.960 0.242 0.000 0.298 14 G C -0.936 174.004 174.900 0.067 0.000 1.336 14 G CA -0.574 44.611 45.100 0.143 0.000 0.953 14 G HN -1.063 7.158 8.290 0.048 0.098 0.482 15 G N 0.488 109.355 108.800 0.111 0.000 2.792 15 G HA2 -0.095 3.935 3.960 0.117 0.000 0.147 15 G HA3 -0.095 4.001 3.960 0.227 0.000 0.147 15 G C -0.898 174.011 174.900 0.015 0.000 1.838 15 G CA 0.471 45.654 45.100 0.139 0.000 0.980 15 G HN 0.312 8.690 8.290 0.145 0.000 0.436 16 Y N 0.431 120.773 120.300 0.069 0.000 2.635 16 Y HA 0.289 5.022 4.550 0.032 -0.163 0.373 16 Y C -1.230 174.700 175.900 0.051 0.000 1.000 16 Y CA -1.024 57.096 58.100 0.034 0.000 1.219 16 Y CB -1.041 37.407 38.460 -0.020 0.000 1.294 16 Y HN 0.088 8.612 8.280 0.406 0.000 0.612 17 G N -2.072 106.845 108.800 0.195 0.000 2.753 17 G HA2 0.410 4.722 3.960 0.184 0.000 0.285 17 G HA3 0.410 4.679 3.960 0.258 -0.154 0.285 17 G C -2.352 172.713 174.900 0.275 0.000 1.344 17 G CA -1.993 43.245 45.100 0.229 0.000 1.050 17 G HN -0.733 7.659 8.290 0.170 0.000 0.532 18 V N -1.805 118.305 119.914 0.326 0.000 2.713 18 V HA 0.461 4.880 4.120 0.340 -0.095 0.307 18 V C -1.035 175.337 176.094 0.463 0.000 1.052 18 V CA -1.238 61.284 62.300 0.370 0.000 0.967 18 V CB 2.422 34.461 31.823 0.360 0.000 1.019 18 V HN -0.462 7.932 8.190 0.341 0.000 0.459 19 F N 4.301 124.336 119.950 0.140 0.000 2.444 19 F HA 0.352 5.106 4.527 0.117 -0.157 0.342 19 F C -1.449 174.438 175.800 0.146 0.000 1.121 19 F CA -2.159 55.913 58.000 0.120 0.000 0.997 19 F CB 3.327 42.376 39.000 0.082 0.000 1.130 19 F HN 0.831 9.418 8.300 0.479 0.000 0.454 20 A N 6.311 129.215 122.820 0.140 0.000 2.650 20 A HA 0.436 4.963 4.320 0.346 0.000 0.320 20 A C -0.060 177.573 177.584 0.081 0.000 1.466 20 A CA -1.356 50.806 52.037 0.209 0.000 1.099 20 A CB -0.164 18.965 19.000 0.215 0.000 1.136 20 A HN 1.013 9.002 8.150 -0.050 0.131 0.532 21 R N 3.708 124.264 120.500 0.094 0.000 2.200 21 R HA -0.304 4.068 4.340 0.053 0.000 0.234 21 R C 0.580 176.786 176.300 -0.156 0.000 1.127 21 R CA 2.580 58.686 56.100 0.010 0.000 0.989 21 R CB 0.226 30.550 30.300 0.039 0.000 0.869 21 R HN 0.169 8.540 8.270 0.169 0.000 0.459 22 K N -3.362 116.799 120.400 -0.398 0.000 2.179 22 K HA 0.063 4.099 4.320 -0.474 0.000 0.238 22 K C -0.301 176.017 176.600 -0.470 0.000 1.033 22 K CA 0.065 55.920 56.287 -0.720 0.000 0.926 22 K CB 1.001 32.298 32.500 -2.006 0.000 1.151 22 K HN -0.757 7.234 8.250 -0.359 0.043 0.492 23 S N -3.987 111.497 115.700 -0.361 0.000 2.903 23 S HA -0.251 3.950 4.470 -0.448 0.000 0.270 23 S C -1.130 173.220 174.600 -0.416 0.000 1.366 23 S CA 1.360 59.327 58.200 -0.389 0.000 0.991 23 S CB -0.890 62.215 63.200 -0.158 0.000 1.237 23 S HN 0.664 8.701 8.310 -0.189 0.160 0.712 24 F N -0.905 119.052 119.950 0.012 0.000 2.497 24 F HA 0.310 4.846 4.527 0.016 0.000 0.331 24 F C -0.427 175.384 175.800 0.017 0.000 1.060 24 F CA -1.537 56.473 58.000 0.016 0.000 0.989 24 F CB 2.484 41.495 39.000 0.017 0.000 1.245 24 F HN -0.582 7.661 8.300 -0.095 0.000 0.486 25 E N 0.349 120.703 120.200 0.256 0.000 2.568 25 E HA 0.163 4.579 4.350 0.111 0.000 0.242 25 E C -0.158 176.510 176.600 0.113 0.000 0.945 25 E CA -1.293 55.189 56.400 0.138 0.000 0.918 25 E CB 2.856 32.621 29.700 0.108 0.000 1.386 25 E HN 0.197 8.737 8.360 0.299 0.000 0.426 26 K N 1.102 121.546 120.400 0.074 0.000 2.219 26 K HA -0.171 4.324 4.320 0.052 -0.144 0.280 26 K C 0.060 176.690 176.600 0.050 0.000 1.104 26 K CA 0.336 56.653 56.287 0.051 0.000 0.925 26 K CB -0.627 31.889 32.500 0.027 0.000 1.261 26 K HN 0.303 8.591 8.250 0.063 0.000 0.445 27 G N 5.735 114.582 108.800 0.077 0.000 2.618 27 G HA2 -0.258 3.765 3.960 0.104 0.000 0.180 27 G HA3 -0.258 3.727 3.960 0.042 0.000 0.180 27 G C -1.686 173.358 174.900 0.239 0.000 1.092 27 G CA -0.319 44.849 45.100 0.113 0.000 0.856 27 G HN -0.060 8.282 8.290 0.086 0.000 0.496 28 E N -0.322 120.002 120.200 0.207 0.000 2.165 28 E HA 0.222 4.633 4.350 0.102 0.000 0.266 28 E C -1.112 175.379 176.600 -0.181 0.000 0.889 28 E CA -2.190 54.243 56.400 0.056 0.000 0.756 28 E CB 2.161 31.858 29.700 -0.004 0.000 1.131 28 E HN -0.849 7.677 8.360 0.161 -0.069 0.411 29 L N 6.807 127.811 121.223 -0.364 0.000 2.623 29 L HA -0.168 3.520 4.340 -1.291 -0.123 0.281 29 L C 0.000 176.557 176.870 -0.522 0.000 1.150 29 L CA 0.389 54.757 54.840 -0.787 0.000 0.965 29 L CB -1.607 40.033 42.059 -0.698 0.000 1.303 29 L HN 0.642 8.769 8.230 -0.171 0.000 0.467 30 V N 6.017 125.600 119.914 -0.551 0.000 2.427 30 V HA -0.305 3.400 4.120 -0.693 0.000 0.248 30 V C 0.240 176.162 176.094 -0.286 0.000 1.051 30 V CA 1.877 63.860 62.300 -0.529 0.000 1.048 30 V CB 0.370 31.884 31.823 -0.516 0.000 0.666 30 V HN 1.087 8.861 8.190 -0.547 0.088 0.456 31 E N -5.127 114.922 120.200 -0.252 0.000 2.409 31 E HA 0.161 4.410 4.350 -0.168 0.000 0.280 31 E C -2.800 173.707 176.600 -0.155 0.000 1.079 31 E CA -0.148 56.151 56.400 -0.168 0.000 0.840 31 E CB 3.362 32.997 29.700 -0.109 0.000 1.309 31 E HN -0.723 7.453 8.360 -0.306 0.000 0.447 32 E N -0.058 120.070 120.200 -0.120 0.000 2.363 32 E HA 0.612 5.023 4.350 -0.067 -0.101 0.281 32 E C -1.724 174.840 176.600 -0.060 0.000 0.953 32 E CA -0.962 55.385 56.400 -0.088 0.000 0.778 32 E CB 3.065 32.697 29.700 -0.114 0.000 1.220 32 E HN 0.196 8.485 8.360 -0.118 0.000 0.431 33 C N -0.017 119.262 119.300 -0.036 0.000 3.336 33 C HA 0.363 4.803 4.460 -0.033 0.000 0.352 33 C C -2.199 172.780 174.990 -0.018 0.000 1.567 33 C CA -1.259 57.743 59.018 -0.026 0.000 1.328 33 C CB 4.272 32.005 27.740 -0.011 0.000 1.922 33 C HN 0.676 8.889 8.230 -0.029 0.000 0.439 34 L N -1.267 119.950 121.223 -0.010 0.000 2.416 34 L HA 0.231 4.568 4.340 -0.005 0.000 0.263 34 L C -1.068 175.803 176.870 0.001 0.000 1.065 34 L CA -0.003 54.835 54.840 -0.004 0.000 0.798 34 L CB 1.754 43.813 42.059 -0.001 0.000 1.267 34 L HN 0.286 8.512 8.230 -0.007 0.000 0.467 35 C N -4.194 115.112 119.300 0.010 0.000 3.335 35 C HA 0.325 4.888 4.460 0.039 -0.079 0.356 35 C C -1.485 173.529 174.990 0.041 0.000 1.570 35 C CA -2.118 56.919 59.018 0.031 0.000 1.271 35 C CB 4.159 31.912 27.740 0.021 0.000 1.873 35 C HN -0.263 7.972 8.230 0.008 0.000 0.439 36 I N 1.835 122.452 120.570 0.078 0.000 2.569 36 I HA 0.226 4.380 4.170 -0.026 0.000 0.296 36 I C -1.514 174.595 176.117 -0.013 0.000 1.028 36 I CA -1.047 60.262 61.300 0.015 0.000 1.082 36 I CB 2.904 40.931 38.000 0.045 0.000 1.264 36 I HN -0.056 8.233 8.210 0.132 0.000 0.429 37 V N 5.085 124.931 119.914 -0.114 0.000 2.304 37 V HA 0.175 4.286 4.120 -0.016 0.000 0.278 37 V C -0.849 175.066 176.094 -0.297 0.000 1.018 37 V CA -0.760 61.474 62.300 -0.110 0.000 0.814 37 V CB -0.397 31.396 31.823 -0.050 0.000 1.021 37 V HN 0.282 8.389 8.190 -0.137 0.000 0.440 38 R N 6.165 126.373 120.500 -0.487 0.000 2.888 38 R HA 0.418 4.430 4.340 -0.546 0.000 0.266 38 R C -1.405 174.739 176.300 -0.261 0.000 1.020 38 R CA -2.851 52.808 56.100 -0.734 0.000 0.963 38 R CB 3.850 32.997 30.300 -1.922 0.000 1.197 38 R HN 0.140 8.203 8.270 -0.346 0.000 0.481 39 H N -0.523 118.412 119.070 -0.225 0.000 2.581 39 H HA -0.056 4.513 4.556 0.022 0.000 0.369 39 H C 0.484 175.921 175.328 0.182 0.000 1.351 39 H CA -0.305 55.742 56.048 -0.002 0.000 1.434 39 H CB 1.772 31.530 29.762 -0.007 0.000 1.558 39 H HN 0.255 8.432 8.280 -0.171 0.000 0.608 40 N N -0.572 118.291 118.700 0.271 0.000 2.158 40 N HA -0.324 4.617 4.740 0.335 0.000 0.248 40 N C 0.393 176.049 175.510 0.244 0.000 1.258 40 N CA 1.679 54.881 53.050 0.254 0.000 0.924 40 N CB 0.044 38.599 38.487 0.113 0.000 0.982 40 N HN 0.196 8.656 8.380 0.133 0.000 0.414 41 D N -3.723 116.765 120.400 0.146 0.000 3.496 41 D HA -0.345 4.344 4.640 0.081 0.000 0.238 41 D C 0.450 176.827 176.300 0.129 0.000 1.707 41 D CA 2.099 56.172 54.000 0.121 0.000 1.150 41 D CB -0.184 40.695 40.800 0.132 0.000 0.759 41 D HN 0.012 8.445 8.370 0.106 0.000 0.936 42 D N 0.813 121.287 120.400 0.123 0.000 2.172 42 D HA -0.306 4.369 4.640 0.059 0.000 0.196 42 D C 1.587 177.976 176.300 0.147 0.000 0.999 42 D CA 2.998 57.062 54.000 0.107 0.000 0.856 42 D CB -0.330 40.535 40.800 0.108 0.000 0.934 42 D HN 0.227 8.664 8.370 0.112 0.000 0.453 43 W N 0.010 121.324 121.300 0.023 0.000 2.332 43 W HA -0.386 4.285 4.660 0.019 0.000 0.321 43 W C 1.494 178.023 176.519 0.018 0.000 1.219 43 W CA 2.586 59.946 57.345 0.025 0.000 1.277 43 W CB -0.269 29.217 29.460 0.043 0.000 1.161 43 W HN -0.678 7.707 8.180 0.372 0.018 0.476 44 G N -2.247 106.496 108.800 -0.096 0.000 2.450 44 G HA2 -0.480 3.225 3.960 -0.425 0.000 0.220 44 G HA3 -0.480 3.443 3.960 -0.062 0.000 0.220 44 G C 0.614 175.385 174.900 -0.216 0.000 1.130 44 G CA 1.979 46.943 45.100 -0.225 0.000 0.760 44 G HN -0.378 8.041 8.290 0.215 0.000 0.557 45 T N 3.593 118.071 114.554 -0.126 0.000 2.623 45 T HA -0.359 3.926 4.350 -0.109 0.000 0.254 45 T C 2.306 176.911 174.700 -0.158 0.000 1.075 45 T CA 4.675 66.708 62.100 -0.111 0.000 1.177 45 T CB -0.114 68.725 68.868 -0.048 0.000 0.869 45 T HN -0.643 7.447 8.240 -0.055 0.117 0.403 46 A N 2.364 125.104 122.820 -0.133 0.000 1.927 46 A HA -0.222 4.034 4.320 -0.106 0.000 0.220 46 A C 1.442 178.880 177.584 -0.243 0.000 1.185 46 A CA 2.991 54.944 52.037 -0.140 0.000 0.639 46 A CB -0.405 18.552 19.000 -0.072 0.000 0.820 46 A HN 0.133 8.235 8.150 -0.081 0.000 0.451 47 L N -3.224 117.747 121.223 -0.419 0.000 2.653 47 L HA 0.208 4.317 4.340 -0.385 0.000 0.232 47 L C -0.242 176.368 176.870 -0.434 0.000 1.169 47 L CA -0.849 53.675 54.840 -0.526 0.000 0.951 47 L CB -0.806 40.607 42.059 -1.078 0.000 1.181 47 L HN -0.246 7.691 8.230 -0.480 0.005 0.460 48 E N -0.079 119.921 120.200 -0.333 0.000 1.909 48 E HA -0.231 3.989 4.350 -0.250 -0.021 0.253 48 E C -0.917 175.494 176.600 -0.316 0.000 1.268 48 E CA 0.816 57.055 56.400 -0.269 0.000 0.999 48 E CB -1.279 28.301 29.700 -0.200 0.000 1.072 48 E HN 0.040 8.007 8.360 -0.293 0.218 0.428 49 D N 2.653 122.837 120.400 -0.359 0.000 1.974 49 D HA -0.023 4.323 4.640 -0.490 0.000 0.164 49 D C -0.368 175.617 176.300 -0.525 0.000 1.481 49 D CA 1.292 54.932 54.000 -0.601 0.000 0.943 49 D CB 1.211 41.456 40.800 -0.924 0.000 2.977 49 D HN 0.214 8.395 8.370 -0.295 0.011 0.214 50 Y N 1.113 121.384 120.300 -0.049 0.000 2.723 50 Y HA 0.202 4.780 4.550 0.046 0.000 0.374 50 Y C -1.739 174.188 175.900 0.046 0.000 1.062 50 Y CA -1.801 56.310 58.100 0.019 0.000 1.321 50 Y CB -1.021 37.447 38.460 0.013 0.000 1.405 50 Y HN -0.196 7.827 8.280 -0.428 0.000 0.583 51 L N 0.626 121.888 121.223 0.066 0.000 2.298 51 L HA 0.436 4.996 4.340 0.196 -0.103 0.284 51 L C -0.853 176.050 176.870 0.056 0.000 1.013 51 L CA -1.158 53.732 54.840 0.083 0.000 0.824 51 L CB 1.687 43.698 42.059 -0.079 0.000 1.221 51 L HN -0.028 8.187 8.230 -0.025 0.000 0.418 52 F N 5.603 125.575 119.950 0.036 0.000 2.462 52 F HA 0.057 4.544 4.527 -0.067 0.000 0.354 52 F C -0.476 175.357 175.800 0.055 0.000 1.192 52 F CA -0.706 57.298 58.000 0.007 0.000 1.173 52 F CB -0.355 38.662 39.000 0.029 0.000 1.402 52 F HN 0.032 8.652 8.300 0.534 0.000 0.595 53 S N 5.411 121.148 115.700 0.063 0.000 2.585 53 S HA 0.104 4.788 4.470 0.176 -0.109 0.277 53 S C -0.722 173.928 174.600 0.084 0.000 1.241 53 S CA -0.501 57.762 58.200 0.105 0.000 1.041 53 S CB 2.330 65.564 63.200 0.058 0.000 0.987 53 S HN -0.251 7.994 8.310 -0.108 0.000 0.512 54 R N 1.301 121.862 120.500 0.102 0.000 2.944 54 R HA 0.163 4.550 4.340 0.078 0.000 0.233 54 R C 0.460 176.793 176.300 0.056 0.000 1.346 54 R CA -1.706 54.443 56.100 0.082 0.000 1.082 54 R CB 2.231 32.588 30.300 0.095 0.000 1.434 54 R HN -0.162 8.179 8.270 0.118 0.000 0.510 55 K N 1.978 122.405 120.400 0.045 0.000 2.243 55 K HA -0.091 4.244 4.320 0.025 0.000 0.232 55 K C -1.017 175.596 176.600 0.023 0.000 1.237 55 K CA 0.879 57.184 56.287 0.029 0.000 1.161 55 K CB -1.921 30.595 32.500 0.026 0.000 1.505 55 K HN 0.107 8.387 8.250 0.049 0.000 0.271 56 N N -0.812 117.899 118.700 0.018 0.000 2.466 56 N HA -0.095 4.655 4.740 0.016 0.000 0.331 56 N C -1.213 174.284 175.510 -0.021 0.000 1.149 56 N CA 0.492 53.541 53.050 -0.001 0.000 2.034 56 N CB 0.955 39.426 38.487 -0.027 0.000 2.182 56 N HN 0.460 8.809 8.380 0.025 0.046 1.142 57 M N -3.241 116.380 119.600 0.035 0.000 3.782 57 M HA 0.398 4.885 4.480 0.011 0.000 0.341 57 M C -2.365 174.023 176.300 0.146 0.000 1.544 57 M CA -0.173 55.173 55.300 0.078 0.000 0.892 57 M CB 2.355 35.053 32.600 0.163 0.000 2.101 57 M HN -0.694 7.628 8.290 0.055 0.000 0.498 58 S N -1.579 114.267 115.700 0.244 0.000 2.605 58 S HA 0.404 5.020 4.470 0.244 0.000 0.308 58 S C -1.643 173.267 174.600 0.516 0.000 1.113 58 S CA -1.054 57.358 58.200 0.352 0.000 1.049 58 S CB 1.777 65.231 63.200 0.424 0.000 1.001 58 S HN 0.054 8.519 8.310 0.258 0.000 0.480 59 A N 4.406 127.476 122.820 0.417 0.000 2.288 59 A HA 0.556 5.158 4.320 0.347 -0.074 0.328 59 A C -1.885 176.028 177.584 0.548 0.000 1.123 59 A CA -1.849 50.437 52.037 0.415 0.000 0.861 59 A CB 3.254 22.406 19.000 0.253 0.000 1.272 59 A HN 0.458 8.697 8.150 0.325 0.106 0.490 60 M N -1.339 118.585 119.600 0.540 0.000 2.423 60 M HA 0.234 4.950 4.480 0.393 0.000 0.335 60 M C -0.803 175.654 176.300 0.261 0.000 1.177 60 M CA -2.198 53.374 55.300 0.452 0.000 1.038 60 M CB 3.667 36.616 32.600 0.582 0.000 1.641 60 M HN 0.237 8.656 8.290 0.417 0.121 0.455 61 A N 4.935 127.887 122.820 0.221 0.000 2.807 61 A HA 0.102 4.370 4.320 -0.087 0.000 0.307 61 A C -0.488 177.105 177.584 0.015 0.000 1.532 61 A CA -0.735 51.328 52.037 0.045 0.000 1.215 61 A CB -1.075 17.983 19.000 0.097 0.000 1.127 61 A HN -0.117 8.194 8.150 0.268 0.000 0.543 62 L N 4.439 125.675 121.223 0.022 0.000 1.944 62 L HA -0.121 4.415 4.340 0.029 -0.179 0.218 62 L C 0.695 177.577 176.870 0.019 0.000 1.075 62 L CA 2.059 56.917 54.840 0.029 0.000 0.767 62 L CB -0.158 41.936 42.059 0.059 0.000 0.890 62 L HN -0.541 7.702 8.230 0.022 0.000 0.434 63 G N -3.612 105.199 108.800 0.018 0.000 2.441 63 G HA2 -0.052 4.000 3.960 0.152 0.000 0.258 63 G HA3 -0.052 3.950 3.960 0.071 0.000 0.258 63 G C 0.483 175.466 174.900 0.139 0.000 1.487 63 G CA -0.206 44.955 45.100 0.101 0.000 1.058 63 G HN -0.730 7.555 8.290 -0.008 0.000 0.552 64 F N 0.537 120.356 119.950 -0.219 0.000 2.783 64 F HA 0.064 4.380 4.527 -0.352 0.000 0.338 64 F C 0.178 175.624 175.800 -0.589 0.000 1.178 64 F CA -1.353 56.408 58.000 -0.400 0.000 1.343 64 F CB -2.110 36.629 39.000 -0.435 0.000 1.496 64 F HN 0.422 8.917 8.300 0.325 0.000 0.583 65 G N -0.530 108.137 108.800 -0.222 0.000 2.551 65 G HA2 -0.009 4.077 3.960 0.210 0.000 0.216 65 G HA3 -0.009 3.641 3.960 -0.517 0.000 0.216 65 G C -0.640 174.318 174.900 0.096 0.000 1.137 65 G CA 0.193 45.191 45.100 -0.170 0.000 0.798 65 G HN -0.346 7.750 8.290 -0.172 0.090 0.536 66 A N 0.287 123.063 122.820 -0.072 0.000 1.878 66 A HA -0.120 4.412 4.320 0.354 0.000 0.213 66 A C 0.831 178.303 177.584 -0.186 0.000 1.192 66 A CA 2.028 54.048 52.037 -0.028 0.000 0.619 66 A CB 0.464 19.188 19.000 -0.461 0.000 0.837 66 A HN -0.469 7.513 8.150 -0.235 0.027 0.446 67 I N -7.547 112.749 120.570 -0.457 0.000 2.479 67 I HA -0.327 3.677 4.170 -0.276 0.000 0.258 67 I C 0.181 176.226 176.117 -0.120 0.000 1.165 67 I CA 1.024 62.111 61.300 -0.355 0.000 1.422 67 I CB -1.027 36.665 38.000 -0.514 0.000 1.087 67 I HN -0.442 7.405 8.210 -0.605 0.000 0.441 68 F N 1.016 121.011 119.950 0.075 0.000 2.518 68 F HA -0.087 4.502 4.527 0.102 0.000 0.375 68 F C -0.172 175.685 175.800 0.096 0.000 1.097 68 F CA 0.546 58.603 58.000 0.095 0.000 1.108 68 F CB -1.468 37.586 39.000 0.089 0.000 1.078 68 F HN -0.578 7.479 8.300 -0.329 0.046 0.564 69 N N 2.026 120.902 118.700 0.295 0.000 2.366 69 N HA -0.031 4.879 4.740 0.284 0.000 0.277 69 N C -1.127 174.484 175.510 0.168 0.000 1.275 69 N CA -0.748 52.448 53.050 0.244 0.000 0.964 69 N CB 1.785 40.411 38.487 0.231 0.000 1.167 69 N HN -0.411 8.157 8.380 0.312 0.000 0.568 70 H N -0.806 118.307 119.070 0.071 0.000 2.556 70 H HA 0.221 4.807 4.556 -0.191 -0.145 0.310 70 H C -0.868 174.480 175.328 0.033 0.000 1.057 70 H CA -0.987 55.041 56.048 -0.034 0.000 1.264 70 H CB 1.060 30.872 29.762 0.083 0.000 1.404 70 H HN 0.103 8.582 8.280 0.331 0.000 0.462 71 S N 6.029 121.838 115.700 0.182 0.000 2.600 71 S HA 0.184 4.687 4.470 0.055 0.000 0.300 71 S C -0.307 174.301 174.600 0.012 0.000 1.087 71 S CA -1.437 56.804 58.200 0.069 0.000 0.965 71 S CB 1.814 65.058 63.200 0.072 0.000 1.089 71 S HN 0.217 8.674 8.310 0.244 0.000 0.496 72 K N 1.136 121.532 120.400 -0.007 0.000 2.288 72 K HA -0.102 4.192 4.320 -0.043 0.000 0.201 72 K C -0.463 176.140 176.600 0.005 0.000 1.048 72 K CA 1.126 57.403 56.287 -0.016 0.000 0.956 72 K CB -0.089 32.405 32.500 -0.009 0.000 0.746 72 K HN 0.287 8.540 8.250 0.005 0.000 0.461 73 D N -1.107 119.301 120.400 0.014 0.000 2.849 73 D HA 0.322 4.970 4.640 0.014 0.000 0.314 73 D C -2.859 173.451 176.300 0.016 0.000 1.210 73 D CA -2.571 51.437 54.000 0.014 0.000 0.756 73 D CB 0.711 41.517 40.800 0.009 0.000 1.222 73 D HN -0.782 7.561 8.370 0.017 0.037 0.521 74 P HA 0.032 4.465 4.420 0.021 0.000 0.264 74 P C -0.594 176.709 177.300 0.004 0.000 1.229 74 P CA -0.064 63.046 63.100 0.016 0.000 0.780 74 P CB 0.432 32.141 31.700 0.015 0.000 0.808 75 N N 2.711 121.415 118.700 0.007 0.000 2.322 75 N HA 0.089 4.933 4.740 0.011 -0.098 0.216 75 N C -1.594 173.921 175.510 0.008 0.000 1.144 75 N CA -0.182 52.875 53.050 0.013 0.000 0.830 75 N CB -0.002 38.501 38.487 0.026 0.000 1.034 75 N HN 0.462 8.848 8.380 0.010 0.000 0.484 76 A N -3.418 119.388 122.820 -0.024 0.000 2.566 76 A HA 0.215 4.608 4.320 -0.035 -0.094 0.297 76 A C -2.975 174.541 177.584 -0.114 0.000 1.059 76 A CA -0.355 51.645 52.037 -0.061 0.000 0.691 76 A CB 2.796 21.753 19.000 -0.071 0.000 1.282 76 A HN -0.589 7.440 8.150 -0.029 0.103 0.401 77 R N -0.678 119.767 120.500 -0.091 0.000 3.212 77 R HA 0.326 4.630 4.340 -0.059 0.000 0.240 77 R C -1.932 174.359 176.300 -0.015 0.000 1.470 77 R CA -2.158 53.899 56.100 -0.072 0.000 1.041 77 R CB 4.016 34.255 30.300 -0.101 0.000 1.494 77 R HN -0.097 8.146 8.270 -0.045 0.000 0.502 78 H N -4.219 114.815 119.070 -0.060 0.000 2.977 78 H HA 0.653 5.326 4.556 0.027 -0.101 0.350 78 H C -1.786 173.602 175.328 0.100 0.000 1.238 78 H CA -1.825 54.227 56.048 0.007 0.000 1.124 78 H CB 3.065 32.786 29.762 -0.067 0.000 1.866 78 H HN 0.017 7.985 8.280 -0.520 0.000 0.550 79 E N -1.383 118.924 120.200 0.178 0.000 2.359 79 E HA 0.282 4.617 4.350 -0.025 0.000 0.266 79 E C -2.188 174.496 176.600 0.139 0.000 0.920 79 E CA -1.784 54.682 56.400 0.110 0.000 0.788 79 E CB 3.391 33.232 29.700 0.235 0.000 1.279 79 E HN 0.256 8.643 8.360 0.248 0.122 0.438 80 L N 1.413 122.694 121.223 0.096 0.000 2.409 80 L HA 0.630 5.216 4.340 0.099 -0.186 0.272 80 L C 0.567 177.476 176.870 0.065 0.000 0.980 80 L CA -1.571 53.326 54.840 0.096 0.000 0.826 80 L CB 3.193 45.323 42.059 0.118 0.000 1.268 80 L HN 0.210 8.474 8.230 0.056 0.000 0.407 81 T N 2.650 117.238 114.554 0.057 0.000 2.750 81 T HA -0.033 4.340 4.350 0.039 0.000 0.351 81 T C 0.162 174.883 174.700 0.035 0.000 1.082 81 T CA -1.055 61.070 62.100 0.041 0.000 1.022 81 T CB 0.548 69.437 68.868 0.035 0.000 1.249 81 T HN -0.062 8.212 8.240 0.058 0.000 0.520 82 A N 0.565 123.401 122.820 0.026 0.000 2.594 82 A HA -0.285 4.049 4.320 0.023 0.000 0.291 82 A C -0.262 177.338 177.584 0.027 0.000 1.374 82 A CA 0.906 52.957 52.037 0.023 0.000 1.025 82 A CB -2.081 16.928 19.000 0.016 0.000 1.072 82 A HN 0.144 8.308 8.150 0.023 0.000 0.555 83 G N 1.149 109.971 108.800 0.036 0.000 2.498 83 G HA2 -0.231 3.757 3.960 0.047 0.000 0.651 83 G HA3 -0.231 3.749 3.960 0.033 0.000 0.651 83 G C -1.055 173.878 174.900 0.055 0.000 1.284 83 G CA -0.862 44.264 45.100 0.042 0.000 0.950 83 G HN -0.557 7.756 8.290 0.039 0.000 0.511 84 L N 1.099 122.359 121.223 0.062 0.000 2.934 84 L HA 0.060 4.456 4.340 0.094 0.000 0.233 84 L C -1.032 175.869 176.870 0.053 0.000 1.358 84 L CA -0.232 54.655 54.840 0.079 0.000 1.233 84 L CB -1.526 40.597 42.059 0.107 0.000 1.594 84 L HN 0.254 8.518 8.230 0.057 0.000 0.439 85 K N -1.563 118.860 120.400 0.037 0.000 2.312 85 K HA 0.086 4.415 4.320 0.015 0.000 0.230 85 K C 0.081 176.692 176.600 0.018 0.000 1.048 85 K CA 0.417 56.716 56.287 0.020 0.000 0.938 85 K CB 1.151 33.659 32.500 0.012 0.000 1.139 85 K HN -0.570 7.621 8.250 0.040 0.083 0.461 86 R N 0.513 121.025 120.500 0.020 0.000 2.389 86 R HA -0.072 4.272 4.340 0.006 0.000 0.295 86 R C -1.026 175.288 176.300 0.024 0.000 1.075 86 R CA 0.517 56.626 56.100 0.016 0.000 1.005 86 R CB 0.787 31.098 30.300 0.018 0.000 0.987 86 R HN -0.387 7.897 8.270 0.022 0.000 0.452 87 M N 5.970 125.575 119.600 0.008 0.000 2.311 87 M HA 0.723 5.401 4.480 0.048 -0.170 0.325 87 M C -1.338 174.971 176.300 0.014 0.000 1.061 87 M CA -0.819 54.489 55.300 0.012 0.000 0.957 87 M CB 3.954 36.520 32.600 -0.056 0.000 1.646 87 M HN 0.559 8.847 8.290 -0.004 0.000 0.434 88 R N 1.605 122.138 120.500 0.054 0.000 2.892 88 R HA 0.519 4.896 4.340 -0.079 -0.084 0.265 88 R C -0.806 175.492 176.300 -0.004 0.000 1.025 88 R CA -1.747 54.341 56.100 -0.019 0.000 0.982 88 R CB 4.142 34.452 30.300 0.017 0.000 1.185 88 R HN 0.629 8.965 8.270 0.110 0.000 0.484 89 I N 0.969 121.435 120.570 -0.174 0.000 2.495 89 I HA 0.318 4.643 4.170 -0.019 -0.166 0.277 89 I C -1.703 174.229 176.117 -0.307 0.000 1.045 89 I CA -0.813 60.407 61.300 -0.133 0.000 1.135 89 I CB 1.288 39.259 38.000 -0.049 0.000 1.241 89 I HN 0.533 8.553 8.210 -0.317 0.000 0.469 90 F N 6.261 126.136 119.950 -0.125 0.000 2.321 90 F HA 0.366 4.898 4.527 -0.160 -0.101 0.318 90 F C 0.392 176.091 175.800 -0.168 0.000 1.129 90 F CA -1.215 56.697 58.000 -0.146 0.000 1.074 90 F CB 2.773 41.705 39.000 -0.113 0.000 1.432 90 F HN -0.148 8.274 8.300 0.202 0.000 0.502 91 T N 1.953 116.564 114.554 0.095 0.000 3.253 91 T HA 0.242 4.575 4.350 -0.028 0.000 0.391 91 T C -1.234 173.490 174.700 0.041 0.000 1.527 91 T CA -1.397 60.710 62.100 0.011 0.000 1.268 91 T CB -0.668 68.190 68.868 -0.017 0.000 1.126 91 T HN 0.132 8.581 8.240 0.218 -0.078 0.620 92 I N 0.982 121.562 120.570 0.018 0.000 2.818 92 I HA -0.287 3.879 4.170 -0.007 0.000 0.285 92 I C -1.301 174.823 176.117 0.011 0.000 1.160 92 I CA 0.899 62.199 61.300 -0.001 0.000 1.370 92 I CB -0.934 37.052 38.000 -0.023 0.000 1.440 92 I HN 0.029 8.242 8.210 0.006 0.000 0.555 93 K N 2.354 122.765 120.400 0.019 0.000 5.768 93 K HA -0.232 4.102 4.320 0.023 0.000 0.816 93 K C -2.538 174.094 176.600 0.052 0.000 2.295 93 K CA -0.777 55.526 56.287 0.027 0.000 1.687 93 K CB -2.088 30.423 32.500 0.018 0.000 2.715 93 K HN -0.252 8.009 8.250 0.017 0.000 0.182 94 P HA -0.275 4.384 4.420 0.129 -0.161 0.266 94 P C -0.761 176.593 177.300 0.091 0.000 1.180 94 P CA 0.340 63.495 63.100 0.091 0.000 0.765 94 P CB 0.390 32.128 31.700 0.064 0.000 0.806 95 I N 0.228 120.880 120.570 0.136 0.000 2.693 95 I HA 0.161 4.370 4.170 0.065 0.000 0.303 95 I C -0.998 175.136 176.117 0.028 0.000 1.025 95 I CA -1.663 59.698 61.300 0.101 0.000 1.086 95 I CB 3.837 41.961 38.000 0.207 0.000 1.268 95 I HN -0.114 8.096 8.210 0.198 0.119 0.440 96 A N 3.870 126.687 122.820 -0.005 0.000 2.281 96 A HA 0.330 4.619 4.320 -0.052 0.000 0.329 96 A C -1.147 176.397 177.584 -0.068 0.000 1.122 96 A CA -1.713 50.300 52.037 -0.041 0.000 0.850 96 A CB 1.709 20.693 19.000 -0.027 0.000 1.207 96 A HN 0.177 8.328 8.150 0.002 0.000 0.495 97 I N -0.388 120.132 120.570 -0.082 0.000 2.664 97 I HA -0.517 3.829 4.170 -0.108 -0.241 0.284 97 I C 1.538 177.634 176.117 -0.035 0.000 1.154 97 I CA 2.061 63.315 61.300 -0.077 0.000 1.402 97 I CB -0.956 37.003 38.000 -0.069 0.000 1.395 97 I HN 0.078 8.241 8.210 -0.077 0.000 0.545 98 G N 6.111 114.898 108.800 -0.022 0.000 2.151 98 G HA2 -0.307 3.699 3.960 0.076 0.000 0.156 98 G HA3 -0.307 3.658 3.960 0.008 0.000 0.156 98 G C -0.963 173.849 174.900 -0.147 0.000 1.017 98 G CA -0.477 44.616 45.100 -0.011 0.000 0.686 98 G HN 0.496 8.773 8.290 -0.022 0.000 0.503 99 E N -0.005 120.088 120.200 -0.178 0.000 2.284 99 E HA 0.278 4.492 4.350 -0.226 0.000 0.255 99 E C -1.606 174.736 176.600 -0.430 0.000 1.052 99 E CA -2.237 54.025 56.400 -0.231 0.000 0.904 99 E CB 2.864 32.514 29.700 -0.082 0.000 1.217 99 E HN -0.707 7.590 8.360 -0.105 0.000 0.438 100 E N 0.840 120.848 120.200 -0.319 0.000 2.165 100 E HA 0.526 4.767 4.350 -0.449 -0.160 0.266 100 E C -0.893 175.694 176.600 -0.021 0.000 0.889 100 E CA -1.448 54.782 56.400 -0.282 0.000 0.756 100 E CB 1.609 31.168 29.700 -0.236 0.000 1.131 100 E HN 0.195 8.436 8.360 -0.199 0.000 0.411 101 I N 8.532 129.163 120.570 0.102 0.000 2.371 101 I HA 0.178 4.402 4.170 0.091 0.000 0.290 101 I C -1.248 175.037 176.117 0.280 0.000 1.028 101 I CA 0.213 61.618 61.300 0.175 0.000 1.345 101 I CB 0.294 38.454 38.000 0.266 0.000 1.407 101 I HN 0.690 8.852 8.210 0.129 0.125 0.501 102 T N 2.002 116.631 114.554 0.124 0.000 2.711 102 T HA 0.304 4.957 4.350 0.505 0.000 0.302 102 T C -2.282 172.356 174.700 -0.103 0.000 1.373 102 T CA -1.651 60.548 62.100 0.164 0.000 1.000 102 T CB 2.850 71.821 68.868 0.170 0.000 1.483 102 T HN -0.037 8.216 8.240 0.021 0.000 0.499 103 I N -6.890 113.629 120.570 -0.086 0.000 2.994 103 I HA 0.525 4.634 4.170 -0.101 0.000 0.306 103 I C -1.665 174.284 176.117 -0.281 0.000 1.195 103 I CA -1.999 59.218 61.300 -0.137 0.000 1.001 103 I CB 3.197 41.130 38.000 -0.111 0.000 1.244 103 I HN -0.373 7.858 8.210 0.035 0.000 0.437 104 S N 0.685 116.241 115.700 -0.241 0.000 2.546 104 S HA 0.008 4.043 4.470 -0.725 0.000 0.265 104 S C -0.828 173.299 174.600 -0.788 0.000 1.190 104 S CA 0.138 58.046 58.200 -0.486 0.000 1.014 104 S CB 0.699 63.877 63.200 -0.037 0.000 1.087 104 S HN 0.133 8.389 8.310 -0.090 0.000 0.525 105 Y N -0.722 119.389 120.300 -0.315 0.000 3.154 105 Y HA 0.315 4.643 4.550 -0.369 0.000 0.179 105 Y C 0.176 176.008 175.900 -0.113 0.000 0.900 105 Y CA -0.720 57.212 58.100 -0.281 0.000 1.743 105 Y CB 1.233 39.537 38.460 -0.259 0.000 1.362 105 Y HN 0.149 8.277 8.280 -0.253 0.000 0.414 106 G N -1.073 107.839 108.800 0.188 0.000 2.334 106 G HA2 -0.113 3.916 3.960 0.116 0.000 0.249 106 G HA3 -0.113 3.896 3.960 0.082 0.000 0.249 106 G C -1.826 173.160 174.900 0.143 0.000 1.327 106 G CA -0.569 44.606 45.100 0.125 0.000 0.979 106 G HN -0.525 7.939 8.290 0.290 0.000 0.471 107 D N 0.528 120.989 120.400 0.103 0.000 2.126 107 D HA -0.136 4.569 4.640 0.109 0.000 0.190 107 D C 0.297 176.675 176.300 0.130 0.000 1.001 107 D CA 1.640 55.703 54.000 0.105 0.000 0.841 107 D CB 0.130 40.974 40.800 0.073 0.000 0.949 107 D HN 0.036 8.454 8.370 0.079 0.000 0.446 108 D N -2.593 117.877 120.400 0.117 0.000 2.376 108 D HA -0.095 4.628 4.640 0.140 0.000 0.268 108 D C -0.832 175.588 176.300 0.200 0.000 1.252 108 D CA -0.067 54.019 54.000 0.143 0.000 1.041 108 D CB 1.080 41.951 40.800 0.118 0.000 1.109 108 D HN -0.275 8.147 8.370 0.086 0.000 0.552 109 Y N -2.940 117.246 120.300 -0.191 0.000 2.783 109 Y HA -0.304 3.839 4.550 -0.679 0.000 0.114 109 Y C -1.154 174.647 175.900 -0.165 0.000 1.818 109 Y CA 0.431 58.254 58.100 -0.460 0.000 1.160 109 Y CB -1.189 36.810 38.460 -0.769 0.000 1.792 109 Y HN 0.286 8.660 8.280 0.157 0.000 0.304 110 W N 1.820 123.154 121.300 0.057 0.000 2.237 110 W HA 0.086 4.866 4.660 0.200 0.000 0.335 110 W C -0.831 175.828 176.519 0.233 0.000 1.230 110 W CA -1.499 55.933 57.345 0.145 0.000 1.253 110 W CB 0.438 29.925 29.460 0.045 0.000 1.129 110 W HN -0.333 7.350 8.180 -0.828 0.000 0.590 111 L N 1.580 123.168 121.223 0.608 0.000 2.121 111 L HA -0.090 4.497 4.340 0.412 0.000 0.200 111 L C 0.150 177.348 176.870 0.546 0.000 1.132 111 L CA 2.194 57.264 54.840 0.383 0.000 0.782 111 L CB 0.795 42.803 42.059 -0.084 0.000 0.940 111 L HN 0.038 8.579 8.230 0.518 0.000 0.458 112 S N -4.334 111.563 115.700 0.328 0.000 6.857 112 S HA 0.009 4.605 4.470 0.210 0.000 0.074 112 S C -1.117 173.529 174.600 0.077 0.000 1.363 112 S CA -0.232 58.096 58.200 0.213 0.000 1.202 112 S CB 0.415 63.728 63.200 0.188 0.000 1.621 112 S HN -0.383 8.060 8.310 0.221 0.000 0.554 113 R N 4.464 124.996 120.500 0.054 0.000 2.221 113 R HA 0.417 4.763 4.340 0.011 0.000 0.327 113 R C -2.018 174.298 176.300 0.026 0.000 1.033 113 R CA -2.654 53.461 56.100 0.024 0.000 0.887 113 R CB 0.373 30.684 30.300 0.018 0.000 1.057 113 R HN 0.186 8.490 8.270 0.057 0.000 0.455 114 P HA 0.021 4.465 4.420 0.040 0.000 0.235 114 P C -1.239 176.073 177.300 0.019 0.000 1.720 114 P CA -0.067 63.049 63.100 0.027 0.000 1.003 114 P CB -0.913 30.800 31.700 0.021 0.000 1.968 115 R N -0.814 119.696 120.500 0.016 0.000 2.767 115 R HA 0.249 4.596 4.340 0.012 0.000 0.377 115 R C -0.944 175.363 176.300 0.012 0.000 1.151 115 R CA -1.920 54.187 56.100 0.012 0.000 1.046 115 R CB -0.559 29.746 30.300 0.009 0.000 1.404 115 R HN 0.330 8.548 8.270 0.016 0.062 0.580 116 L N -1.296 119.938 121.223 0.018 0.000 3.100 116 L HA 0.252 4.601 4.340 0.014 0.000 0.259 116 L C -0.749 176.134 176.870 0.022 0.000 1.316 116 L CA -0.040 54.812 54.840 0.019 0.000 0.992 116 L CB -0.300 41.775 42.059 0.026 0.000 1.390 116 L HN -0.359 7.818 8.230 0.022 0.067 0.550 117 T N -0.341 114.223 114.554 0.018 0.000 2.942 117 T HA 0.152 4.512 4.350 0.017 0.000 0.327 117 T C -1.206 173.502 174.700 0.012 0.000 1.360 117 T CA -0.254 61.855 62.100 0.017 0.000 1.055 117 T CB 2.021 70.901 68.868 0.019 0.000 1.261 117 T HN -0.741 7.446 8.240 0.015 0.062 0.485 118 Q N 2.435 122.241 119.800 0.011 0.000 2.186 118 Q HA 0.199 4.544 4.340 0.008 0.000 0.241 118 Q C -0.910 175.095 176.000 0.008 0.000 0.849 118 Q CA -0.491 55.317 55.803 0.009 0.000 1.053 118 Q CB 0.691 29.433 28.738 0.008 0.000 1.146 118 Q HN 0.222 8.499 8.270 0.012 0.000 0.475 119 N N 0.000 118.705 118.700 0.009 0.000 1.763 119 N HA 0.000 4.744 4.740 0.007 0.000 0.220 119 N CA 0.000 53.055 53.050 0.008 0.000 0.885 119 N CB 0.000 38.492 38.487 0.009 0.000 1.341 119 N HN 0.000 8.312 8.380 0.010 0.074 0.667