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 2d9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMVK EGWMVHYTSR DNLRKRHYWR LDSKCLTLFQ NESGSKYYKE DATA SEQUENCE IPLSEILRIS SPRDFTNISQ GSNPHCFEII TDTMVYFVGE NNGDSSHNPV DATA SEQUENCE LAATGVGLDV AQSWEKAIRQ ALMSGPSSG 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 -0.010 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N -0.019 115.672 115.700 -0.015 0.000 2.570 2 S HA 0.334 4.796 4.470 -0.014 0.000 0.270 2 S C -0.333 174.255 174.600 -0.019 0.000 1.149 2 S CA -0.040 58.151 58.200 -0.016 0.000 0.837 2 S CB 1.496 64.687 63.200 -0.016 0.000 1.124 2 S HN -0.227 8.073 8.310 -0.016 0.000 0.465 3 S N 4.164 119.853 115.700 -0.019 0.000 2.694 3 S HA 0.178 4.634 4.470 -0.023 0.000 0.211 3 S C -1.324 173.261 174.600 -0.024 0.000 1.328 3 S CA 0.311 58.498 58.200 -0.022 0.000 1.236 3 S CB -0.370 62.818 63.200 -0.019 0.000 1.121 3 S HN 0.212 8.512 8.310 -0.017 0.000 0.517 4 G N 1.405 110.189 108.800 -0.027 0.000 2.182 4 G HA2 0.015 3.955 3.960 -0.033 0.000 0.293 4 G HA3 0.015 3.959 3.960 -0.027 0.000 0.293 4 G C -1.617 173.261 174.900 -0.037 0.000 1.409 4 G CA 0.364 45.446 45.100 -0.031 0.000 1.153 4 G HN -0.286 7.928 8.290 -0.027 0.060 0.586 5 S N 1.121 116.793 115.700 -0.047 0.000 2.625 5 S HA 0.229 4.666 4.470 -0.054 0.000 0.271 5 S C -0.693 173.858 174.600 -0.081 0.000 1.161 5 S CA -0.325 57.840 58.200 -0.058 0.000 0.820 5 S CB 1.016 64.182 63.200 -0.056 0.000 1.137 5 S HN -0.269 8.012 8.310 -0.048 0.000 0.470 6 S N 1.601 117.239 115.700 -0.104 0.000 2.544 6 S HA -0.013 4.369 4.470 -0.147 0.000 0.290 6 S C 0.142 174.647 174.600 -0.159 0.000 1.276 6 S CA 1.566 59.675 58.200 -0.152 0.000 1.075 6 S CB -0.075 63.004 63.200 -0.200 0.000 0.849 6 S HN 0.120 8.373 8.310 -0.095 0.000 0.494 7 G N 3.604 112.308 108.800 -0.161 0.000 3.819 7 G HA2 -0.157 3.704 3.960 -0.166 0.000 0.210 7 G HA3 -0.157 3.739 3.960 -0.107 0.000 0.210 7 G C 0.579 175.417 174.900 -0.104 0.000 1.018 7 G CA 0.596 45.615 45.100 -0.136 0.000 0.882 7 G HN 0.191 8.384 8.290 -0.161 0.000 0.377 8 M N 1.599 121.147 119.600 -0.086 0.000 2.159 8 M HA -0.103 4.345 4.480 -0.054 0.000 0.263 8 M C -1.000 175.260 176.300 -0.067 0.000 1.063 8 M CA 2.422 57.683 55.300 -0.065 0.000 1.110 8 M CB 0.597 33.165 32.600 -0.053 0.000 1.374 8 M HN -0.456 7.782 8.290 -0.088 0.000 0.411 9 V N -10.427 109.434 119.914 -0.089 0.000 2.663 9 V HA 0.381 4.566 4.120 -0.073 -0.109 0.286 9 V C -2.047 173.970 176.094 -0.127 0.000 1.085 9 V CA -2.004 60.245 62.300 -0.085 0.000 0.916 9 V CB 0.624 32.413 31.823 -0.057 0.000 1.039 9 V HN -0.753 7.361 8.190 -0.105 0.013 0.453 10 K N 6.604 126.905 120.400 -0.165 0.000 2.541 10 K HA 0.332 4.517 4.320 -0.225 0.000 0.250 10 K C -1.873 174.653 176.600 -0.124 0.000 0.950 10 K CA -1.056 55.066 56.287 -0.275 0.000 0.805 10 K CB 2.927 35.047 32.500 -0.634 0.000 1.166 10 K HN 0.618 8.792 8.250 -0.126 0.000 0.430 11 E N 3.436 123.612 120.200 -0.041 0.000 2.367 11 E HA 1.011 5.593 4.350 0.079 -0.185 0.273 11 E C -0.892 175.614 176.600 -0.157 0.000 0.903 11 E CA -2.202 54.175 56.400 -0.039 0.000 0.764 11 E CB 3.830 33.525 29.700 -0.007 0.000 1.252 11 E HN 0.167 8.488 8.360 -0.065 0.000 0.446 12 G N -0.394 107.959 108.800 -0.746 0.000 2.325 12 G HA2 0.096 3.633 3.960 -0.707 0.000 0.297 12 G HA3 0.096 4.060 3.960 0.006 0.000 0.297 12 G C -2.685 171.804 174.900 -0.685 0.000 1.448 12 G CA 0.419 45.137 45.100 -0.638 0.000 0.838 12 G HN 0.149 7.831 8.290 -1.013 0.000 0.579 13 W N -0.666 120.566 121.300 -0.113 0.000 2.345 13 W HA 0.093 4.982 4.660 0.105 -0.166 0.308 13 W C -1.401 175.021 176.519 -0.163 0.000 1.273 13 W CA 0.230 57.590 57.345 0.024 0.000 1.243 13 W CB 1.024 30.583 29.460 0.166 0.000 1.260 13 W HN -0.230 8.147 8.180 0.328 0.000 0.509 14 M N 3.012 122.542 119.600 -0.118 0.000 2.591 14 M HA 0.479 4.740 4.480 -0.365 0.000 0.306 14 M C -2.380 173.675 176.300 -0.408 0.000 1.190 14 M CA -2.512 52.475 55.300 -0.521 0.000 0.889 14 M CB 4.516 36.340 32.600 -1.294 0.000 1.728 14 M HN 0.702 9.000 8.290 0.013 0.000 0.458 15 V N 0.442 120.149 119.914 -0.344 0.000 2.555 15 V HA 1.051 5.365 4.120 -0.069 -0.236 0.302 15 V C -1.721 174.305 176.094 -0.114 0.000 1.038 15 V CA -3.267 58.944 62.300 -0.148 0.000 0.887 15 V CB 2.251 34.034 31.823 -0.067 0.000 0.991 15 V HN 0.120 8.090 8.190 -0.366 0.000 0.434 16 H N 2.511 121.513 119.070 -0.113 0.000 2.943 16 H HA 1.046 5.702 4.556 -0.084 -0.150 0.323 16 H C -2.458 172.964 175.328 0.155 0.000 1.296 16 H CA -2.246 53.778 56.048 -0.039 0.000 1.155 16 H CB 3.807 33.551 29.762 -0.030 0.000 1.882 16 H HN 0.391 8.776 8.280 0.174 0.000 0.553 17 Y N -6.768 113.402 120.300 -0.216 0.000 2.521 17 Y HA 0.356 4.630 4.550 -0.461 0.000 0.332 17 Y C -2.112 173.827 175.900 0.064 0.000 1.121 17 Y CA -1.381 56.573 58.100 -0.243 0.000 1.037 17 Y CB 1.883 40.236 38.460 -0.179 0.000 1.330 17 Y HN 0.163 8.306 8.280 -0.228 0.000 0.452 18 T N -1.344 113.319 114.554 0.182 0.000 2.902 18 T HA 0.461 5.227 4.350 0.463 -0.138 0.280 18 T C 0.938 175.809 174.700 0.286 0.000 0.992 18 T CA -2.611 59.679 62.100 0.317 0.000 1.015 18 T CB 1.532 70.570 68.868 0.283 0.000 1.044 18 T HN -0.152 8.148 8.240 0.100 0.000 0.520 19 S N 2.224 118.109 115.700 0.309 0.000 2.368 19 S HA -0.295 4.237 4.470 0.104 0.000 0.225 19 S C 1.629 176.294 174.600 0.109 0.000 1.030 19 S CA 2.695 61.011 58.200 0.195 0.000 0.999 19 S CB 0.172 63.513 63.200 0.236 0.000 0.844 19 S HN 0.379 8.916 8.310 0.379 0.000 0.459 20 R N -0.606 119.967 120.500 0.122 0.000 2.057 20 R HA -0.101 4.274 4.340 0.059 0.000 0.229 20 R C 0.396 176.732 176.300 0.060 0.000 1.136 20 R CA 1.843 57.991 56.100 0.080 0.000 0.952 20 R CB 0.284 30.636 30.300 0.087 0.000 0.848 20 R HN 0.060 8.426 8.270 0.161 0.000 0.430 21 D N -0.503 119.945 120.400 0.080 0.000 2.518 21 D HA 0.189 4.846 4.640 0.029 0.000 0.230 21 D C -0.315 176.012 176.300 0.045 0.000 1.138 21 D CA -0.360 53.672 54.000 0.052 0.000 0.964 21 D CB -0.181 40.657 40.800 0.063 0.000 1.011 21 D HN -0.566 7.873 8.370 0.115 0.000 0.517 22 N N 2.058 120.757 118.700 -0.002 0.000 2.430 22 N HA -0.297 4.584 4.740 0.009 -0.136 0.186 22 N C -0.555 174.903 175.510 -0.085 0.000 1.032 22 N CA 1.614 54.621 53.050 -0.072 0.000 0.893 22 N CB 0.406 38.781 38.487 -0.187 0.000 0.957 22 N HN -0.080 8.290 8.380 -0.017 0.000 0.442 23 L N 0.237 121.432 121.223 -0.047 0.000 2.825 23 L HA -0.213 4.086 4.340 -0.069 0.000 0.278 23 L C -0.156 176.687 176.870 -0.045 0.000 1.125 23 L CA 0.358 55.169 54.840 -0.047 0.000 1.023 23 L CB -0.145 41.902 42.059 -0.021 0.000 1.377 23 L HN -0.376 7.772 8.230 -0.028 0.065 0.471 24 R N 5.532 125.993 120.500 -0.064 0.000 2.697 24 R HA -0.161 4.340 4.340 -0.020 -0.173 0.265 24 R C -0.481 175.779 176.300 -0.068 0.000 1.009 24 R CA 1.510 57.579 56.100 -0.051 0.000 1.099 24 R CB 0.676 30.945 30.300 -0.053 0.000 0.965 24 R HN -0.122 8.092 8.270 -0.092 0.000 0.428 25 K N 3.555 123.896 120.400 -0.098 0.000 2.482 25 K HA 0.228 4.471 4.320 -0.129 0.000 0.251 25 K C -2.009 174.454 176.600 -0.229 0.000 0.936 25 K CA -0.988 55.212 56.287 -0.145 0.000 0.791 25 K CB 3.147 35.645 32.500 -0.004 0.000 1.213 25 K HN 0.409 8.595 8.250 -0.107 0.000 0.428 26 R N 6.200 126.482 120.500 -0.364 0.000 2.310 26 R HA 0.595 5.098 4.340 -0.049 -0.192 0.324 26 R C -0.929 175.322 176.300 -0.083 0.000 0.955 26 R CA -0.830 55.185 56.100 -0.142 0.000 0.830 26 R CB 1.555 31.861 30.300 0.011 0.000 1.154 26 R HN 0.506 8.578 8.270 -0.330 0.000 0.458 27 H N 3.582 122.994 119.070 0.570 0.000 3.016 27 H HA 0.305 5.280 4.556 0.700 0.000 0.362 27 H C -1.749 173.801 175.328 0.371 0.000 1.233 27 H CA -1.550 54.836 56.048 0.563 0.000 1.124 27 H CB 3.731 33.769 29.762 0.459 0.000 1.850 27 H HN 0.276 8.746 8.280 0.317 0.000 0.549 28 Y N 2.676 122.847 120.300 -0.215 0.000 2.644 28 Y HA -0.112 4.159 4.550 -0.702 -0.142 0.354 28 Y C -0.758 175.164 175.900 0.036 0.000 1.166 28 Y CA 0.580 58.360 58.100 -0.534 0.000 1.591 28 Y CB -0.610 37.299 38.460 -0.919 0.000 1.346 28 Y HN 0.122 8.399 8.280 -0.005 0.000 0.497 29 W N 7.508 128.617 121.300 -0.317 0.000 2.253 29 W HA -0.007 4.623 4.660 -0.051 0.000 0.322 29 W C -0.786 175.670 176.519 -0.106 0.000 1.342 29 W CA 0.344 57.557 57.345 -0.220 0.000 1.218 29 W CB 0.119 29.291 29.460 -0.480 0.000 1.205 29 W HN 0.562 8.801 8.180 0.097 0.000 0.551 30 R N 1.010 121.612 120.500 0.169 0.000 2.513 30 R HA 0.738 5.405 4.340 0.252 -0.176 0.301 30 R C -2.098 174.324 176.300 0.203 0.000 0.968 30 R CA -1.300 54.902 56.100 0.170 0.000 0.872 30 R CB 3.178 33.463 30.300 -0.025 0.000 1.177 30 R HN 0.925 9.234 8.270 0.064 0.000 0.444 31 L N 3.665 125.021 121.223 0.222 0.000 2.370 31 L HA 0.542 4.954 4.340 0.119 0.000 0.266 31 L C -2.647 174.230 176.870 0.011 0.000 1.002 31 L CA -1.013 53.910 54.840 0.138 0.000 0.818 31 L CB 4.249 46.446 42.059 0.231 0.000 1.325 31 L HN 0.839 9.081 8.230 0.197 0.107 0.418 32 D N 1.175 121.576 120.400 0.001 0.000 2.677 32 D HA 0.471 5.331 4.640 -0.048 -0.248 0.298 32 D C -0.938 175.347 176.300 -0.025 0.000 1.250 32 D CA -1.219 52.764 54.000 -0.027 0.000 0.888 32 D CB 3.248 44.035 40.800 -0.023 0.000 1.397 32 D HN -0.130 8.251 8.370 0.019 0.000 0.461 33 S N -0.482 115.199 115.700 -0.030 0.000 2.603 33 S HA -0.229 4.225 4.470 -0.027 0.000 0.229 33 S C 0.604 175.191 174.600 -0.022 0.000 0.972 33 S CA 0.982 59.166 58.200 -0.027 0.000 0.935 33 S CB 0.177 63.359 63.200 -0.029 0.000 0.769 33 S HN 0.328 8.618 8.310 -0.034 0.000 0.536 34 K N -1.720 118.668 120.400 -0.021 0.000 2.218 34 K HA 0.103 4.410 4.320 -0.022 0.000 0.214 34 K C -1.217 175.370 176.600 -0.022 0.000 1.033 34 K CA 1.118 57.392 56.287 -0.022 0.000 0.949 34 K CB 1.013 33.499 32.500 -0.024 0.000 0.993 34 K HN 0.044 8.182 8.250 -0.020 0.100 0.464 35 C N -4.209 115.078 119.300 -0.021 0.000 3.285 35 C HA 0.064 4.514 4.460 -0.017 0.000 0.325 35 C C -2.016 172.964 174.990 -0.016 0.000 1.304 35 C CA -1.131 57.872 59.018 -0.024 0.000 1.319 35 C CB 3.205 30.917 27.740 -0.046 0.000 1.640 35 C HN -0.322 7.896 8.230 -0.019 0.000 0.477 36 L N 4.590 125.802 121.223 -0.019 0.000 2.326 36 L HA 0.478 4.962 4.340 0.023 -0.130 0.278 36 L C -1.736 175.087 176.870 -0.078 0.000 1.092 36 L CA -0.549 54.279 54.840 -0.021 0.000 0.810 36 L CB 2.152 44.202 42.059 -0.016 0.000 1.153 36 L HN 0.241 8.457 8.230 -0.024 0.000 0.439 37 T N 7.463 121.987 114.554 -0.050 0.000 2.906 37 T HA 0.641 5.112 4.350 -0.077 -0.167 0.295 37 T C -1.870 172.820 174.700 -0.016 0.000 1.075 37 T CA -0.992 61.103 62.100 -0.008 0.000 1.005 37 T CB 3.235 72.195 68.868 0.155 0.000 1.136 37 T HN 1.022 9.259 8.240 -0.005 0.000 0.498 38 L N 1.006 122.240 121.223 0.017 0.000 2.346 38 L HA 0.281 4.597 4.340 -0.040 0.000 0.276 38 L C -1.916 175.139 176.870 0.308 0.000 1.006 38 L CA -0.484 54.372 54.840 0.027 0.000 0.817 38 L CB 3.648 45.600 42.059 -0.178 0.000 1.272 38 L HN 0.065 8.325 8.230 0.050 0.000 0.421 39 F N 2.537 122.525 119.950 0.063 0.000 2.434 39 F HA 0.477 5.040 4.527 0.059 0.000 0.355 39 F C 0.491 176.319 175.800 0.046 0.000 1.115 39 F CA -1.799 56.237 58.000 0.060 0.000 1.010 39 F CB 1.618 40.658 39.000 0.066 0.000 1.234 39 F HN -0.015 8.545 8.300 0.433 0.000 0.439 40 Q N 4.659 124.468 119.800 0.016 0.000 2.173 40 Q HA -0.417 3.821 4.340 -0.170 0.000 0.208 40 Q C -0.992 175.163 176.000 0.258 0.000 0.989 40 Q CA 2.958 58.748 55.803 -0.023 0.000 0.872 40 Q CB 0.248 28.876 28.738 -0.182 0.000 0.909 40 Q HN 0.470 8.675 8.270 -0.109 0.000 0.420 41 N N -4.800 114.029 118.700 0.216 0.000 2.732 41 N HA 0.084 5.145 4.740 0.536 0.000 0.259 41 N C -0.979 174.635 175.510 0.173 0.000 1.402 41 N CA -1.163 52.066 53.050 0.297 0.000 0.829 41 N CB 2.704 41.340 38.487 0.249 0.000 1.495 41 N HN -0.666 7.789 8.380 0.152 0.017 0.511 42 E N -0.190 120.083 120.200 0.122 0.000 2.216 42 E HA -0.154 4.075 4.350 -0.201 0.000 0.192 42 E C 0.359 176.990 176.600 0.051 0.000 0.988 42 E CA 1.762 58.128 56.400 -0.057 0.000 0.834 42 E CB -0.291 29.339 29.700 -0.116 0.000 0.772 42 E HN 0.358 8.897 8.360 0.298 0.000 0.479 43 S N 0.909 116.667 115.700 0.096 0.000 2.414 43 S HA -0.202 4.306 4.470 0.064 0.000 0.238 43 S C 0.696 175.352 174.600 0.094 0.000 1.055 43 S CA 1.850 60.098 58.200 0.081 0.000 1.174 43 S CB 0.115 63.361 63.200 0.076 0.000 1.087 43 S HN -0.290 8.071 8.310 0.126 0.025 0.428 44 G N -0.114 108.760 108.800 0.124 0.000 2.508 44 G HA2 -0.043 4.082 3.960 0.275 0.000 0.232 44 G HA3 -0.043 3.995 3.960 0.130 0.000 0.232 44 G C -1.331 173.605 174.900 0.060 0.000 1.450 44 G CA -0.568 44.621 45.100 0.149 0.000 0.923 44 G HN -0.150 8.211 8.290 0.117 0.000 0.559 45 S N 0.327 116.022 115.700 -0.008 0.000 2.664 45 S HA 0.190 4.638 4.470 -0.037 0.000 0.304 45 S C -0.578 173.919 174.600 -0.171 0.000 1.099 45 S CA -0.796 57.362 58.200 -0.070 0.000 1.003 45 S CB 2.643 65.805 63.200 -0.063 0.000 1.092 45 S HN -0.222 8.090 8.310 0.003 0.000 0.525 46 K N 2.338 122.659 120.400 -0.131 0.000 2.548 46 K HA -0.265 4.011 4.320 -0.073 0.000 0.277 46 K C -0.542 175.900 176.600 -0.265 0.000 1.001 46 K CA 0.659 56.862 56.287 -0.140 0.000 1.102 46 K CB 0.378 32.806 32.500 -0.120 0.000 0.848 46 K HN -0.064 8.133 8.250 -0.089 0.000 0.487 47 Y N 3.793 123.883 120.300 -0.349 0.000 2.641 47 Y HA -0.270 3.822 4.550 -0.763 0.000 0.351 47 Y C -0.728 175.064 175.900 -0.181 0.000 1.269 47 Y CA 0.120 57.967 58.100 -0.422 0.000 1.485 47 Y CB 0.173 38.456 38.460 -0.294 0.000 1.364 47 Y HN -0.080 8.244 8.280 0.073 0.000 0.651 48 Y N 2.592 122.615 120.300 -0.462 0.000 2.265 48 Y HA -0.011 4.203 4.550 -0.560 0.000 0.290 48 Y C -1.181 174.464 175.900 -0.425 0.000 1.137 48 Y CA -0.196 57.615 58.100 -0.481 0.000 1.147 48 Y CB 1.706 39.969 38.460 -0.329 0.000 1.104 48 Y HN 0.313 8.588 8.280 -0.008 0.000 0.514 49 K N -2.218 117.982 120.400 -0.334 0.000 2.523 49 K HA 0.288 4.606 4.320 -0.003 0.000 0.257 49 K C -2.636 173.946 176.600 -0.029 0.000 0.932 49 K CA -0.926 55.201 56.287 -0.267 0.000 0.812 49 K CB 3.001 35.017 32.500 -0.807 0.000 1.326 49 K HN -0.384 7.777 8.250 -0.149 0.000 0.433 50 E N 3.453 123.665 120.200 0.020 0.000 2.133 50 E HA 0.349 4.770 4.350 -0.128 -0.147 0.274 50 E C -0.633 175.904 176.600 -0.104 0.000 0.930 50 E CA -0.849 55.486 56.400 -0.109 0.000 0.770 50 E CB 1.346 30.919 29.700 -0.212 0.000 1.104 50 E HN 0.220 8.643 8.360 0.105 0.000 0.403 51 I N 5.568 126.066 120.570 -0.119 0.000 2.412 51 I HA 0.356 4.503 4.170 -0.039 0.000 0.279 51 I C -1.919 174.174 176.117 -0.040 0.000 1.063 51 I CA -3.190 58.068 61.300 -0.069 0.000 1.193 51 I CB 1.113 39.064 38.000 -0.082 0.000 1.370 51 I HN 0.683 8.695 8.210 -0.143 0.112 0.479 52 P HA 0.206 4.609 4.420 -0.029 0.000 0.271 52 P C 0.894 178.190 177.300 -0.007 0.000 1.220 52 P CA -0.662 62.424 63.100 -0.024 0.000 0.768 52 P CB 0.819 32.502 31.700 -0.028 0.000 0.848 53 L N 1.200 122.422 121.223 -0.002 0.000 2.171 53 L HA -0.460 3.891 4.340 0.019 0.000 0.216 53 L C 1.181 178.052 176.870 0.002 0.000 1.084 53 L CA 2.650 57.493 54.840 0.006 0.000 0.771 53 L CB -0.471 41.589 42.059 0.001 0.000 0.890 53 L HN 0.264 8.490 8.230 -0.007 0.000 0.437 54 S N -3.803 111.894 115.700 -0.005 0.000 2.343 54 S HA -0.358 4.108 4.470 -0.007 0.000 0.219 54 S C 1.537 176.133 174.600 -0.007 0.000 1.033 54 S CA 2.692 60.887 58.200 -0.007 0.000 1.014 54 S CB 0.319 63.512 63.200 -0.011 0.000 0.915 54 S HN -0.372 7.897 8.310 -0.009 0.036 0.435 55 E N 1.169 121.365 120.200 -0.005 0.000 2.048 55 E HA -0.334 4.009 4.350 -0.011 0.000 0.202 55 E C 1.661 178.256 176.600 -0.009 0.000 1.021 55 E CA 2.476 58.872 56.400 -0.006 0.000 0.825 55 E CB 0.098 29.800 29.700 0.003 0.000 0.756 55 E HN -0.640 7.716 8.360 -0.006 0.000 0.454 56 I N -0.116 120.458 120.570 0.007 0.000 3.051 56 I HA -0.438 3.864 4.170 0.003 -0.130 0.290 56 I C 0.818 176.934 176.117 -0.001 0.000 1.166 56 I CA 1.373 62.681 61.300 0.013 0.000 1.479 56 I CB -1.700 36.327 38.000 0.046 0.000 1.505 56 I HN -0.817 7.402 8.210 0.015 0.000 0.654 57 L N 7.005 128.216 121.223 -0.019 0.000 1.976 57 L HA -0.185 4.146 4.340 -0.016 0.000 0.209 57 L C 0.567 177.429 176.870 -0.013 0.000 1.071 57 L CA 2.063 56.891 54.840 -0.021 0.000 0.746 57 L CB 0.283 42.322 42.059 -0.033 0.000 0.890 57 L HN -0.108 8.101 8.230 -0.034 0.000 0.432 58 R N -8.461 112.031 120.500 -0.013 0.000 2.855 58 R HA 0.134 4.476 4.340 0.003 0.000 0.274 58 R C -2.732 173.571 176.300 0.006 0.000 0.997 58 R CA -1.147 54.951 56.100 -0.004 0.000 0.856 58 R CB 1.241 31.535 30.300 -0.010 0.000 1.378 58 R HN -0.735 7.521 8.270 -0.023 0.000 0.462 59 I N -0.527 120.053 120.570 0.017 0.000 2.412 59 I HA 0.685 5.072 4.170 0.057 -0.183 0.296 59 I C 0.481 176.607 176.117 0.015 0.000 0.987 59 I CA -2.819 58.507 61.300 0.043 0.000 1.180 59 I CB 1.049 39.092 38.000 0.072 0.000 1.340 59 I HN 0.248 8.464 8.210 0.010 0.000 0.455 60 S N 6.128 121.829 115.700 0.001 0.000 2.655 60 S HA 0.176 4.633 4.470 -0.021 0.000 0.265 60 S C -0.242 174.365 174.600 0.010 0.000 1.240 60 S CA -0.404 57.786 58.200 -0.017 0.000 0.986 60 S CB 0.885 64.045 63.200 -0.066 0.000 0.985 60 S HN 0.225 8.535 8.310 0.001 0.000 0.562 61 S N 0.093 115.792 115.700 -0.001 0.000 2.610 61 S HA 0.303 4.770 4.470 -0.006 0.000 0.273 61 S C -0.390 174.193 174.600 -0.029 0.000 1.274 61 S CA -2.375 55.818 58.200 -0.011 0.000 1.023 61 S CB 0.222 63.413 63.200 -0.015 0.000 0.962 61 S HN 0.086 8.390 8.310 -0.010 0.000 0.523 62 P HA 0.022 4.310 4.420 -0.220 0.000 0.234 62 P C -0.275 176.665 177.300 -0.600 0.000 1.167 62 P CA 0.377 63.312 63.100 -0.274 0.000 0.763 62 P CB 0.339 31.920 31.700 -0.199 0.000 0.835 63 R N -2.595 117.722 120.500 -0.305 0.000 2.168 63 R HA -0.343 3.891 4.340 -0.176 0.000 0.242 63 R C 0.294 176.369 176.300 -0.374 0.000 1.123 63 R CA 2.152 58.100 56.100 -0.253 0.000 0.928 63 R CB -0.302 29.959 30.300 -0.066 0.000 0.873 63 R HN -0.494 7.600 8.270 -0.150 0.086 0.434 64 D N -1.151 119.130 120.400 -0.198 0.000 2.402 64 D HA -0.186 4.443 4.640 -0.018 0.000 0.268 64 D C -0.391 175.822 176.300 -0.146 0.000 1.294 64 D CA 0.756 54.703 54.000 -0.088 0.000 0.945 64 D CB -0.906 39.903 40.800 0.014 0.000 1.112 64 D HN -0.182 8.119 8.370 -0.115 0.000 0.517 65 F N 5.263 125.295 119.950 0.137 0.000 2.701 65 F HA 0.229 4.888 4.527 0.221 0.000 0.315 65 F C -0.568 175.271 175.800 0.065 0.000 1.277 65 F CA -0.835 57.247 58.000 0.137 0.000 1.180 65 F CB -0.607 38.458 39.000 0.109 0.000 1.273 65 F HN -0.196 8.205 8.300 0.169 0.000 0.532 66 T N -2.166 112.477 114.554 0.148 0.000 3.186 66 T HA 0.289 4.670 4.350 0.052 0.000 0.320 66 T C -0.785 173.859 174.700 -0.094 0.000 0.955 66 T CA -0.769 61.352 62.100 0.034 0.000 1.030 66 T CB 1.105 69.979 68.868 0.009 0.000 1.013 66 T HN -0.300 7.939 8.240 0.095 0.058 0.454 67 N N 5.691 124.304 118.700 -0.145 0.000 2.684 67 N HA -0.012 4.380 4.740 -0.580 0.000 0.220 67 N C -0.225 175.018 175.510 -0.445 0.000 1.037 67 N CA 0.162 52.966 53.050 -0.410 0.000 0.975 67 N CB 0.541 38.834 38.487 -0.323 0.000 1.426 67 N HN 0.274 8.612 8.380 -0.070 0.000 0.450 68 I N -5.448 114.963 120.570 -0.265 0.000 3.076 68 I HA 0.390 4.401 4.170 -0.265 0.000 0.313 68 I C 1.150 177.185 176.117 -0.137 0.000 1.053 68 I CA -1.669 59.502 61.300 -0.215 0.000 1.048 68 I CB 1.564 39.463 38.000 -0.169 0.000 1.264 68 I HN -0.781 7.319 8.210 -0.184 0.000 0.498 69 S N -0.483 115.150 115.700 -0.113 0.000 2.359 69 S HA -0.222 4.201 4.470 -0.077 0.000 0.223 69 S C -0.019 174.546 174.600 -0.059 0.000 1.039 69 S CA 2.268 60.421 58.200 -0.078 0.000 1.042 69 S CB 0.272 63.432 63.200 -0.066 0.000 0.915 69 S HN 0.151 8.389 8.310 -0.121 0.000 0.439 70 Q N -1.663 118.103 119.800 -0.056 0.000 2.352 70 Q HA 0.122 4.441 4.340 -0.034 0.000 0.270 70 Q C -1.234 174.742 176.000 -0.039 0.000 1.006 70 Q CA -0.052 55.726 55.803 -0.040 0.000 0.880 70 Q CB 2.175 30.894 28.738 -0.033 0.000 1.392 70 Q HN -0.410 7.821 8.270 -0.065 0.000 0.401 71 G N 1.550 110.332 108.800 -0.030 0.000 2.324 71 G HA2 -0.006 3.939 3.960 -0.025 0.000 0.293 71 G HA3 -0.006 3.936 3.960 -0.031 0.000 0.293 71 G C -1.490 173.401 174.900 -0.016 0.000 1.297 71 G CA 0.333 45.418 45.100 -0.026 0.000 0.853 71 G HN 0.053 8.328 8.290 -0.024 0.000 0.535 72 S N -0.655 115.038 115.700 -0.013 0.000 2.751 72 S HA 0.206 4.668 4.470 -0.012 0.000 0.247 72 S C -0.970 173.633 174.600 0.005 0.000 1.103 72 S CA -0.319 57.875 58.200 -0.010 0.000 1.090 72 S CB -0.139 63.050 63.200 -0.017 0.000 0.928 72 S HN 0.034 8.335 8.310 -0.014 0.000 0.502 73 N N 1.424 120.135 118.700 0.019 0.000 2.844 73 N HA 0.435 5.460 4.740 0.041 -0.260 0.268 73 N C -2.003 173.560 175.510 0.089 0.000 1.574 73 N CA -2.077 50.997 53.050 0.040 0.000 0.838 73 N CB 1.273 39.772 38.487 0.020 0.000 1.177 73 N HN -0.299 8.026 8.380 0.011 0.061 0.495 74 P HA 0.074 4.860 4.420 0.285 -0.195 0.274 74 P C -1.258 176.239 177.300 0.327 0.000 1.260 74 P CA -0.625 62.647 63.100 0.287 0.000 0.793 74 P CB 1.069 33.002 31.700 0.387 0.000 1.048 75 H N -3.924 115.290 119.070 0.239 0.000 2.499 75 H HA 0.205 5.059 4.556 0.138 -0.215 0.352 75 H C -0.671 174.761 175.328 0.174 0.000 1.237 75 H CA -1.247 54.910 56.048 0.181 0.000 1.343 75 H CB 1.104 30.992 29.762 0.209 0.000 1.578 75 H HN 0.139 8.886 8.280 0.778 0.000 0.577 76 C N 0.244 119.447 119.300 -0.162 0.000 2.469 76 C HA 0.216 4.614 4.460 -0.105 0.000 0.309 76 C C -1.106 173.808 174.990 -0.127 0.000 1.385 76 C CA 0.227 59.189 59.018 -0.093 0.000 1.890 76 C CB 2.885 30.738 27.740 0.188 0.000 2.245 76 C HN -0.039 8.170 8.230 -0.035 0.000 0.530 77 F N -3.411 116.408 119.950 -0.219 0.000 2.715 77 F HA 0.312 4.741 4.527 -0.163 0.000 0.318 77 F C -3.160 172.687 175.800 0.078 0.000 1.141 77 F CA -2.354 55.590 58.000 -0.094 0.000 0.950 77 F CB 1.212 40.189 39.000 -0.037 0.000 1.374 77 F HN -0.676 7.482 8.300 -0.237 0.000 0.477 78 E N -1.849 118.370 120.200 0.032 0.000 2.292 78 E HA 0.500 4.724 4.350 -0.378 -0.101 0.272 78 E C -1.618 174.957 176.600 -0.043 0.000 0.881 78 E CA -1.296 54.974 56.400 -0.216 0.000 0.754 78 E CB 4.273 33.688 29.700 -0.476 0.000 1.201 78 E HN 0.247 8.736 8.360 0.216 0.000 0.425 79 I N 3.449 123.997 120.570 -0.036 0.000 2.287 79 I HA 0.043 4.283 4.170 0.117 0.000 0.290 79 I C -0.882 175.143 176.117 -0.153 0.000 1.069 79 I CA -0.165 61.171 61.300 0.060 0.000 1.237 79 I CB 0.234 38.389 38.000 0.258 0.000 1.418 79 I HN 0.791 8.849 8.210 -0.094 0.096 0.481 80 I N 10.444 130.925 120.570 -0.149 0.000 2.371 80 I HA 0.067 4.045 4.170 -0.320 0.000 0.290 80 I C -1.221 174.779 176.117 -0.194 0.000 1.028 80 I CA 0.146 61.316 61.300 -0.216 0.000 1.345 80 I CB -0.235 37.677 38.000 -0.147 0.000 1.407 80 I HN -0.143 8.024 8.210 -0.072 0.000 0.501 81 T N 3.098 117.483 114.554 -0.281 0.000 2.906 81 T HA 0.446 4.725 4.350 -0.118 0.000 0.295 81 T C -1.054 173.558 174.700 -0.146 0.000 1.075 81 T CA -2.830 59.155 62.100 -0.192 0.000 1.005 81 T CB 3.372 72.118 68.868 -0.202 0.000 1.136 81 T HN -0.395 7.610 8.240 -0.391 0.000 0.498 82 D N 0.442 120.794 120.400 -0.080 0.000 2.228 82 D HA -0.205 4.403 4.640 -0.053 0.000 0.203 82 D C 1.356 177.629 176.300 -0.046 0.000 0.988 82 D CA 3.048 57.016 54.000 -0.052 0.000 0.864 82 D CB -0.002 40.781 40.800 -0.029 0.000 0.928 82 D HN 0.716 9.048 8.370 -0.063 0.000 0.469 83 T N -3.876 110.649 114.554 -0.049 0.000 2.684 83 T HA -0.113 4.242 4.350 0.008 0.000 0.253 83 T C 0.024 174.705 174.700 -0.033 0.000 1.057 83 T CA 1.422 63.516 62.100 -0.009 0.000 1.162 83 T CB 0.894 69.798 68.868 0.059 0.000 0.868 83 T HN -0.018 8.140 8.240 -0.064 0.043 0.409 84 M N -2.843 116.675 119.600 -0.138 0.000 2.773 84 M HA 0.214 4.642 4.480 -0.088 0.000 0.270 84 M C -2.541 173.461 176.300 -0.497 0.000 1.238 84 M CA -0.631 54.577 55.300 -0.154 0.000 0.832 84 M CB 4.474 37.127 32.600 0.089 0.000 1.672 84 M HN -0.708 7.436 8.290 -0.244 0.000 0.480 85 V N 0.441 120.191 119.914 -0.273 0.000 2.498 85 V HA -0.080 3.848 4.120 -0.522 -0.120 0.279 85 V C -1.282 174.711 176.094 -0.168 0.000 1.048 85 V CA -0.114 61.972 62.300 -0.355 0.000 0.967 85 V CB 0.517 32.203 31.823 -0.230 0.000 0.988 85 V HN 0.131 8.276 8.190 -0.075 0.000 0.473 86 Y N 4.578 124.799 120.300 -0.131 0.000 2.352 86 Y HA 0.243 4.886 4.550 0.156 0.000 0.339 86 Y C -0.764 174.946 175.900 -0.317 0.000 0.992 86 Y CA -3.519 54.571 58.100 -0.016 0.000 1.100 86 Y CB 1.405 39.947 38.460 0.137 0.000 1.192 86 Y HN 0.387 8.297 8.280 -0.436 0.108 0.458 87 F N 1.929 121.683 119.950 -0.327 0.000 2.361 87 F HA 0.206 4.504 4.527 -0.382 0.000 0.364 87 F C -0.660 174.840 175.800 -0.500 0.000 1.120 87 F CA -0.916 56.699 58.000 -0.641 0.000 1.102 87 F CB 0.182 38.227 39.000 -1.591 0.000 1.183 87 F HN 0.495 8.898 8.300 0.172 0.000 0.476 88 V N 2.626 122.281 119.914 -0.431 0.000 2.628 88 V HA 0.601 4.662 4.120 -0.346 -0.148 0.306 88 V C -0.931 174.777 176.094 -0.643 0.000 1.045 88 V CA -1.554 60.381 62.300 -0.608 0.000 0.905 88 V CB 2.914 34.198 31.823 -0.899 0.000 0.997 88 V HN -0.077 7.764 8.190 -0.581 0.000 0.436 89 G N 4.298 112.912 108.800 -0.310 0.000 2.697 89 G HA2 -0.207 3.727 3.960 -0.042 0.000 0.684 89 G HA3 -0.207 3.717 3.960 -0.059 0.000 0.684 89 G C -2.721 172.197 174.900 0.031 0.000 1.274 89 G CA -0.272 44.776 45.100 -0.087 0.000 0.806 89 G HN -0.318 7.794 8.290 -0.296 0.000 0.644 90 E N 3.297 123.523 120.200 0.043 0.000 2.274 90 E HA 0.448 5.009 4.350 0.100 -0.151 0.269 90 E C -2.324 174.313 176.600 0.061 0.000 0.891 90 E CA -1.365 55.072 56.400 0.062 0.000 0.784 90 E CB 3.584 33.302 29.700 0.029 0.000 1.225 90 E HN 0.248 8.629 8.360 0.035 0.000 0.412 91 N N 6.960 125.705 118.700 0.075 0.000 2.457 91 N HA 0.197 4.969 4.740 0.053 0.000 0.250 91 N C -0.470 175.064 175.510 0.039 0.000 0.982 91 N CA -0.771 52.314 53.050 0.059 0.000 0.941 91 N CB 1.048 39.578 38.487 0.072 0.000 1.120 91 N HN 0.109 8.547 8.380 0.097 0.000 0.505 92 N N 5.019 123.736 118.700 0.028 0.000 2.300 92 N HA -0.075 4.673 4.740 0.014 0.000 0.179 92 N C 0.072 175.589 175.510 0.012 0.000 1.016 92 N CA 1.094 54.155 53.050 0.017 0.000 0.876 92 N CB 0.624 39.120 38.487 0.015 0.000 0.979 92 N HN 0.466 8.864 8.380 0.030 0.000 0.432 93 G N -1.068 107.741 108.800 0.014 0.000 2.857 93 G HA2 -0.198 3.766 3.960 0.006 0.000 0.166 93 G HA3 -0.198 3.764 3.960 0.003 0.000 0.166 93 G C -1.746 173.161 174.900 0.011 0.000 1.060 93 G CA -0.363 44.742 45.100 0.008 0.000 0.976 93 G HN -0.315 7.987 8.290 0.020 0.000 0.549 94 D N 0.825 121.235 120.400 0.016 0.000 2.521 94 D HA 0.075 4.726 4.640 0.018 0.000 0.195 94 D C -1.460 174.853 176.300 0.022 0.000 1.286 94 D CA 0.046 54.057 54.000 0.019 0.000 0.854 94 D CB 1.304 42.116 40.800 0.020 0.000 1.723 94 D HN -0.329 8.052 8.370 0.018 0.000 0.550 95 S N 6.010 121.726 115.700 0.026 0.000 2.790 95 S HA 0.298 4.945 4.470 0.022 -0.163 0.202 95 S C -1.028 173.602 174.600 0.050 0.000 1.383 95 S CA -0.295 57.923 58.200 0.030 0.000 1.026 95 S CB -0.043 63.175 63.200 0.030 0.000 1.253 95 S HN 0.155 8.480 8.310 0.025 0.000 0.489 96 S N 2.236 117.969 115.700 0.055 0.000 2.543 96 S HA 0.138 4.714 4.470 0.178 0.000 0.274 96 S C -1.856 172.813 174.600 0.115 0.000 1.149 96 S CA -1.147 57.122 58.200 0.115 0.000 0.866 96 S CB 1.785 65.039 63.200 0.090 0.000 1.111 96 S HN -0.425 8.053 8.310 0.032 -0.149 0.457 97 H N -0.362 118.720 119.070 0.020 0.000 3.138 97 H HA -0.116 4.456 4.556 0.026 0.000 0.275 97 H C -0.692 174.650 175.328 0.024 0.000 0.997 97 H CA 1.229 57.290 56.048 0.022 0.000 1.460 97 H CB -0.133 29.640 29.762 0.017 0.000 1.524 97 H HN 0.182 8.773 8.280 0.518 0.000 0.532 98 N N 5.964 124.716 118.700 0.086 0.000 2.716 98 N HA 0.300 5.087 4.740 0.078 0.000 0.253 98 N C -1.631 173.915 175.510 0.060 0.000 1.170 98 N CA -2.316 50.775 53.050 0.068 0.000 0.807 98 N CB 0.688 39.204 38.487 0.049 0.000 1.183 98 N HN 0.105 8.504 8.380 0.031 0.000 0.524 99 P HA 0.100 4.559 4.420 0.064 0.000 0.239 99 P C -0.791 176.545 177.300 0.060 0.000 1.184 99 P CA 1.016 64.156 63.100 0.065 0.000 0.760 99 P CB 0.433 32.173 31.700 0.067 0.000 0.884 100 V N -2.600 117.346 119.914 0.054 0.000 2.581 100 V HA -0.108 4.042 4.120 0.050 0.000 0.240 100 V C 1.407 177.530 176.094 0.049 0.000 1.054 100 V CA 1.959 64.288 62.300 0.048 0.000 1.076 100 V CB -0.011 31.835 31.823 0.039 0.000 0.748 100 V HN -0.287 7.822 8.190 0.053 0.113 0.474 101 L N -3.923 117.327 121.223 0.046 0.000 2.354 101 L HA 0.263 4.628 4.340 0.041 0.000 0.212 101 L C 1.173 178.077 176.870 0.057 0.000 1.091 101 L CA 1.670 56.537 54.840 0.044 0.000 0.828 101 L CB -0.362 41.717 42.059 0.033 0.000 0.973 101 L HN -0.882 7.375 8.230 0.045 0.000 0.461 102 A N -0.838 122.018 122.820 0.060 0.000 2.168 102 A HA -0.054 4.458 4.320 0.072 -0.149 0.215 102 A C 1.310 178.955 177.584 0.102 0.000 1.152 102 A CA 1.690 53.770 52.037 0.072 0.000 0.716 102 A CB -0.685 18.345 19.000 0.051 0.000 0.794 102 A HN 0.194 8.377 8.150 0.054 0.000 0.465 103 A N -2.045 120.835 122.820 0.101 0.000 1.865 103 A HA -0.278 4.118 4.320 0.127 0.000 0.217 103 A C 1.548 179.241 177.584 0.183 0.000 1.191 103 A CA 2.890 55.005 52.037 0.130 0.000 0.623 103 A CB -1.240 17.828 19.000 0.114 0.000 0.826 103 A HN 0.225 8.365 8.150 0.084 0.061 0.444 104 T N -5.348 109.308 114.554 0.169 0.000 2.833 104 T HA -0.267 4.282 4.350 0.331 0.000 0.269 104 T C 1.234 176.078 174.700 0.240 0.000 1.054 104 T CA 1.796 64.031 62.100 0.225 0.000 1.135 104 T CB 0.646 69.585 68.868 0.117 0.000 0.869 104 T HN -0.552 7.763 8.240 0.124 0.000 0.466 105 G N 0.677 109.577 108.800 0.166 0.000 2.159 105 G HA2 -0.253 3.885 3.960 0.186 0.000 0.170 105 G HA3 -0.253 3.950 3.960 0.129 -0.166 0.170 105 G C -1.136 173.803 174.900 0.064 0.000 1.007 105 G CA -0.398 44.785 45.100 0.140 0.000 0.672 105 G HN -0.673 7.590 8.290 0.139 0.111 0.507 106 V N 2.828 122.779 119.914 0.061 0.000 2.509 106 V HA 0.012 4.138 4.120 0.011 0.000 0.284 106 V C -1.092 175.026 176.094 0.039 0.000 1.047 106 V CA -1.055 61.264 62.300 0.032 0.000 0.952 106 V CB 1.011 32.847 31.823 0.022 0.000 0.988 106 V HN -0.921 7.315 8.190 0.077 0.000 0.469 107 G N 5.230 114.050 108.800 0.034 0.000 2.440 107 G HA2 -0.149 3.867 3.960 0.035 0.000 0.684 107 G HA3 -0.149 3.833 3.960 0.037 0.000 0.684 107 G C -1.288 173.643 174.900 0.052 0.000 1.309 107 G CA -0.546 44.578 45.100 0.039 0.000 0.931 107 G HN -0.633 7.672 8.290 0.026 0.000 0.612 108 L N 0.185 121.437 121.223 0.048 0.000 2.095 108 L HA -0.072 4.316 4.340 0.080 0.000 0.204 108 L C 0.608 177.507 176.870 0.048 0.000 1.080 108 L CA 2.176 57.051 54.840 0.059 0.000 0.759 108 L CB 0.541 42.630 42.059 0.051 0.000 0.914 108 L HN 0.588 8.841 8.230 0.039 0.000 0.439 109 D N -0.971 119.439 120.400 0.018 0.000 2.103 109 D HA -0.393 4.224 4.640 -0.038 0.000 0.190 109 D C 2.440 178.743 176.300 0.006 0.000 0.997 109 D CA 4.672 58.657 54.000 -0.025 0.000 0.833 109 D CB -0.728 40.024 40.800 -0.079 0.000 0.961 109 D HN 0.195 8.574 8.370 0.016 0.000 0.447 110 V N -0.835 119.108 119.914 0.048 0.000 2.332 110 V HA -0.411 3.764 4.120 0.090 0.000 0.248 110 V C 0.875 177.103 176.094 0.223 0.000 1.055 110 V CA 2.992 65.367 62.300 0.125 0.000 1.038 110 V CB -0.044 31.871 31.823 0.154 0.000 0.651 110 V HN -0.337 7.878 8.190 0.041 0.000 0.450 111 A N -0.431 122.500 122.820 0.186 0.000 1.883 111 A HA -0.440 4.071 4.320 0.317 0.000 0.217 111 A C 1.926 179.616 177.584 0.175 0.000 1.186 111 A CA 3.109 55.292 52.037 0.243 0.000 0.624 111 A CB -0.774 18.360 19.000 0.224 0.000 0.822 111 A HN -0.669 7.493 8.150 0.130 0.066 0.444 112 Q N -2.674 117.179 119.800 0.088 0.000 2.173 112 Q HA -0.400 3.933 4.340 -0.012 0.000 0.208 112 Q C 2.733 178.718 176.000 -0.025 0.000 0.989 112 Q CA 3.363 59.172 55.803 0.010 0.000 0.872 112 Q CB -0.697 28.041 28.738 -0.000 0.000 0.909 112 Q HN 0.441 8.763 8.270 0.086 0.000 0.420 113 S N -0.014 115.688 115.700 0.005 0.000 2.345 113 S HA -0.273 4.148 4.470 -0.083 0.000 0.220 113 S C 2.009 176.555 174.600 -0.089 0.000 1.031 113 S CA 3.236 61.399 58.200 -0.061 0.000 0.996 113 S CB -0.442 62.707 63.200 -0.086 0.000 0.882 113 S HN -0.767 7.461 8.310 0.044 0.109 0.445 114 W N 1.151 122.390 121.300 -0.101 0.000 2.332 114 W HA -0.393 4.229 4.660 -0.062 0.000 0.321 114 W C 1.773 178.128 176.519 -0.273 0.000 1.219 114 W CA 4.068 61.348 57.345 -0.109 0.000 1.277 114 W CB -0.280 29.173 29.460 -0.013 0.000 1.161 114 W HN -0.506 7.847 8.180 0.288 0.000 0.476 115 E N -1.894 118.113 120.200 -0.320 0.000 2.114 115 E HA -0.472 3.233 4.350 -1.075 0.000 0.199 115 E C 2.669 179.078 176.600 -0.318 0.000 1.008 115 E CA 3.354 59.304 56.400 -0.748 0.000 0.810 115 E CB -0.596 28.536 29.700 -0.946 0.000 0.739 115 E HN -0.024 8.199 8.360 -0.229 0.000 0.456 116 K N -2.292 117.991 120.400 -0.197 0.000 2.097 116 K HA -0.213 4.034 4.320 -0.121 0.000 0.205 116 K C 2.340 178.874 176.600 -0.111 0.000 1.050 116 K CA 2.465 58.675 56.287 -0.130 0.000 0.938 116 K CB -0.225 32.214 32.500 -0.102 0.000 0.718 116 K HN -0.572 7.563 8.250 -0.179 0.008 0.442 117 A N 0.990 123.736 122.820 -0.123 0.000 1.832 117 A HA -0.180 4.071 4.320 -0.116 0.000 0.214 117 A C 2.069 179.618 177.584 -0.059 0.000 1.200 117 A CA 2.921 54.886 52.037 -0.119 0.000 0.610 117 A CB -0.494 18.377 19.000 -0.216 0.000 0.842 117 A HN -0.114 7.838 8.150 -0.135 0.117 0.444 118 I N -1.956 118.614 120.570 -0.001 0.000 2.248 118 I HA -0.587 3.628 4.170 0.075 0.000 0.248 118 I C 2.071 178.195 176.117 0.011 0.000 1.107 118 I CA 4.185 65.520 61.300 0.058 0.000 1.373 118 I CB -0.227 37.867 38.000 0.157 0.000 1.055 118 I HN 0.132 8.351 8.210 0.015 0.000 0.418 119 R N -1.575 118.904 120.500 -0.036 0.000 2.075 119 R HA -0.394 3.937 4.340 -0.015 0.000 0.226 119 R C 1.711 177.990 176.300 -0.034 0.000 1.114 119 R CA 3.114 59.193 56.100 -0.036 0.000 0.972 119 R CB -0.031 30.231 30.300 -0.063 0.000 0.869 119 R HN -0.411 7.801 8.270 -0.071 0.015 0.437 120 Q N -0.293 119.479 119.800 -0.047 0.000 2.226 120 Q HA -0.246 4.071 4.340 -0.039 0.000 0.204 120 Q C 2.092 178.071 176.000 -0.035 0.000 0.975 120 Q CA 2.880 58.657 55.803 -0.044 0.000 0.866 120 Q CB 0.001 28.706 28.738 -0.056 0.000 0.915 120 Q HN 0.174 8.219 8.270 -0.060 0.189 0.440 121 A N -1.253 121.548 122.820 -0.031 0.000 2.014 121 A HA -0.152 4.151 4.320 -0.029 0.000 0.218 121 A C 1.794 179.369 177.584 -0.016 0.000 1.163 121 A CA 2.751 54.774 52.037 -0.023 0.000 0.652 121 A CB -0.864 18.125 19.000 -0.017 0.000 0.808 121 A HN 0.301 8.404 8.150 -0.031 0.028 0.449 122 L N -3.251 117.965 121.223 -0.011 0.000 2.012 122 L HA -0.389 3.948 4.340 -0.005 0.000 0.210 122 L C 1.499 178.362 176.870 -0.012 0.000 1.073 122 L CA 2.679 57.514 54.840 -0.008 0.000 0.748 122 L CB -0.022 42.034 42.059 -0.006 0.000 0.891 122 L HN -0.498 7.579 8.230 -0.012 0.146 0.431 123 M N -6.196 113.394 119.600 -0.016 0.000 2.287 123 M HA -0.084 4.388 4.480 -0.014 0.000 0.266 123 M C 1.265 177.554 176.300 -0.017 0.000 1.079 123 M CA 1.359 56.650 55.300 -0.016 0.000 1.146 123 M CB 0.226 32.816 32.600 -0.017 0.000 1.374 123 M HN -0.798 7.481 8.290 -0.018 0.000 0.435 124 S N 0.672 116.360 115.700 -0.020 0.000 2.390 124 S HA -0.312 4.145 4.470 -0.022 0.000 0.234 124 S C 1.484 176.073 174.600 -0.019 0.000 1.063 124 S CA 2.664 60.851 58.200 -0.021 0.000 1.108 124 S CB 0.164 63.349 63.200 -0.026 0.000 0.975 124 S HN -0.336 7.961 8.310 -0.022 0.000 0.442 125 G N 0.854 109.644 108.800 -0.017 0.000 2.527 125 G HA2 0.126 4.076 3.960 -0.016 0.000 0.248 125 G HA3 0.126 4.077 3.960 -0.015 0.000 0.248 125 G C -2.437 172.455 174.900 -0.014 0.000 1.231 125 G CA -1.284 43.806 45.100 -0.015 0.000 0.838 125 G HN -0.696 7.584 8.290 -0.017 0.000 0.570 126 P HA 0.130 4.543 4.420 -0.012 0.000 0.271 126 P C -0.888 176.406 177.300 -0.011 0.000 1.216 126 P CA -0.096 62.997 63.100 -0.012 0.000 0.771 126 P CB 0.581 32.275 31.700 -0.011 0.000 0.864 127 S N 3.615 119.309 115.700 -0.010 0.000 2.654 127 S HA 0.107 4.571 4.470 -0.010 0.000 0.283 127 S C 0.464 175.059 174.600 -0.009 0.000 1.180 127 S CA -0.721 57.473 58.200 -0.010 0.000 1.021 127 S CB 1.296 64.491 63.200 -0.009 0.000 1.018 127 S HN -0.038 8.266 8.310 -0.010 0.000 0.532 128 S N 0.759 116.454 115.700 -0.009 0.000 2.544 128 S HA -0.019 4.446 4.470 -0.008 0.000 0.290 128 S C 0.216 174.811 174.600 -0.007 0.000 1.276 128 S CA 0.605 58.800 58.200 -0.008 0.000 1.075 128 S CB 0.390 63.585 63.200 -0.008 0.000 0.849 128 S HN 0.165 8.469 8.310 -0.009 0.000 0.494 129 G N 0.000 108.796 108.800 -0.007 0.000 5.446 129 G HA2 0.000 nan 3.960 nan 0.000 0.244 129 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 129 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 129 G HN 0.000 8.286 8.290 -0.007 0.000 0.925