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 2eyv_1_A DATA FIRST_RESID 2 DATA SEQUENCE GAMGDSEERS SWYWGRLSRQ EAVALLQGQR HGVFLVRDSS TSPGDYVLSV DATA SEQUENCE SENSRVSHYI INSSGPRPPV PPSPAQPPPG VSPSRLRIGD QEFDSLPALL DATA SEQUENCE EFYKIHYLDT TTLIEPVSRS RQGR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 2 G C 0.000 174.910 174.900 0.017 0.000 0.946 2 G CA 0.000 45.108 45.100 0.014 0.000 0.502 3 A N -0.183 122.650 122.820 0.022 0.000 2.601 3 A HA 0.254 4.589 4.320 0.024 0.000 0.291 3 A C -0.335 177.270 177.584 0.034 0.000 1.075 3 A CA -0.464 51.590 52.037 0.028 0.000 0.671 3 A CB 1.003 20.023 19.000 0.032 0.000 1.277 3 A HN 0.135 8.299 8.150 0.023 0.000 0.417 4 M N -0.260 119.362 119.600 0.038 0.000 2.207 4 M HA -0.216 4.284 4.480 0.033 0.000 0.296 4 M C -0.568 175.766 176.300 0.056 0.000 1.012 4 M CA 1.200 56.525 55.300 0.041 0.000 1.088 4 M CB 0.389 33.013 32.600 0.040 0.000 1.407 4 M HN -0.133 8.178 8.290 0.036 0.000 0.425 5 G N 0.615 109.451 108.800 0.059 0.000 3.175 5 G HA2 -0.004 4.017 3.960 0.102 0.000 0.235 5 G HA3 -0.004 3.998 3.960 0.070 0.000 0.235 5 G C -2.035 172.912 174.900 0.079 0.000 3.842 5 G CA -0.344 44.803 45.100 0.079 0.000 0.513 5 G HN 0.239 8.559 8.290 0.050 0.000 0.341 6 D N 0.373 120.835 120.400 0.103 0.000 2.449 6 D HA 0.392 5.075 4.640 0.073 0.000 0.250 6 D C -0.447 175.977 176.300 0.206 0.000 1.050 6 D CA -1.429 52.638 54.000 0.111 0.000 1.024 6 D CB 2.159 43.011 40.800 0.086 0.000 1.218 6 D HN -0.567 7.865 8.370 0.104 0.000 0.566 7 S N -1.689 114.098 115.700 0.145 0.000 2.475 7 S HA -0.094 4.386 4.470 0.016 0.000 0.224 7 S C 0.982 175.755 174.600 0.289 0.000 1.042 7 S CA 1.678 59.926 58.200 0.081 0.000 0.935 7 S CB 0.743 63.895 63.200 -0.080 0.000 0.801 7 S HN 0.412 8.776 8.310 0.090 0.000 0.509 8 E N 0.826 121.169 120.200 0.239 0.000 2.216 8 E HA -0.203 4.285 4.350 0.230 0.000 0.192 8 E C -0.104 176.663 176.600 0.279 0.000 0.988 8 E CA 1.643 58.184 56.400 0.234 0.000 0.834 8 E CB -0.553 29.207 29.700 0.100 0.000 0.772 8 E HN 0.037 8.488 8.360 0.152 0.000 0.479 9 E N 0.112 120.434 120.200 0.205 0.000 2.159 9 E HA -0.110 4.189 4.350 -0.085 0.000 0.272 9 E C 0.407 176.693 176.600 -0.523 0.000 1.138 9 E CA -0.973 55.391 56.400 -0.060 0.000 0.915 9 E CB -0.505 29.160 29.700 -0.058 0.000 1.028 9 E HN -0.406 8.068 8.360 0.225 0.022 0.423 10 R N 6.365 126.404 120.500 -0.769 0.000 2.115 10 R HA -0.241 1.843 4.340 -3.760 0.000 0.230 10 R C 0.386 175.993 176.300 -1.155 0.000 1.111 10 R CA 2.782 57.863 56.100 -1.698 0.000 0.976 10 R CB -0.930 28.738 30.300 -1.053 0.000 0.870 10 R HN -0.007 8.014 8.270 -0.414 0.000 0.445 11 S N -3.281 112.064 115.700 -0.592 0.000 2.547 11 S HA -0.153 4.141 4.470 -0.293 0.000 0.235 11 S C 0.868 175.242 174.600 -0.378 0.000 0.980 11 S CA 2.080 60.067 58.200 -0.355 0.000 0.941 11 S CB -0.385 62.706 63.200 -0.183 0.000 0.763 11 S HN 0.238 8.247 8.310 -0.470 0.019 0.532 12 S N -0.343 115.052 115.700 -0.508 0.000 2.460 12 S HA 0.078 4.451 4.470 -0.161 0.000 0.226 12 S C 0.410 174.773 174.600 -0.395 0.000 1.057 12 S CA 1.439 59.461 58.200 -0.298 0.000 0.948 12 S CB 1.290 64.436 63.200 -0.090 0.000 0.822 12 S HN -0.371 7.294 8.310 -0.718 0.214 0.512 13 W N -3.336 117.756 121.300 -0.347 0.000 2.764 13 W HA 0.147 4.512 4.660 -0.491 0.000 0.427 13 W C -2.594 173.601 176.519 -0.539 0.000 0.896 13 W CA -1.889 55.205 57.345 -0.419 0.000 2.307 13 W CB 0.214 29.566 29.460 -0.180 0.000 1.192 13 W HN -0.780 6.634 8.180 -1.277 0.000 0.731 14 Y N -0.253 119.387 120.300 -1.100 0.000 2.421 14 Y HA 0.174 4.358 4.550 -0.609 0.000 0.339 14 Y C -2.078 173.330 175.900 -0.820 0.000 0.996 14 Y CA -1.723 55.874 58.100 -0.838 0.000 1.046 14 Y CB 2.465 40.537 38.460 -0.647 0.000 1.226 14 Y HN -0.955 6.621 8.280 -1.041 0.079 0.445 15 W N 6.051 127.118 121.300 -0.388 0.000 3.797 15 W HA 0.130 4.641 4.660 -0.248 0.000 0.217 15 W C -0.540 175.667 176.519 -0.521 0.000 0.934 15 W CA 0.013 57.156 57.345 -0.337 0.000 2.464 15 W CB 1.387 30.760 29.460 -0.146 0.000 1.165 15 W HN 0.006 7.792 8.180 -0.657 0.000 0.677 16 G N -3.339 105.321 108.800 -0.235 0.000 2.356 16 G HA2 -0.015 3.687 3.960 -0.429 0.000 0.281 16 G HA3 -0.015 3.872 3.960 -0.121 0.000 0.281 16 G C -2.802 172.069 174.900 -0.047 0.000 1.246 16 G CA -0.189 44.774 45.100 -0.229 0.000 0.889 16 G HN -0.606 7.659 8.290 -0.043 0.000 0.486 17 R N 1.173 121.670 120.500 -0.004 0.000 2.267 17 R HA 0.019 4.561 4.340 0.060 -0.166 0.319 17 R C -1.237 175.079 176.300 0.027 0.000 1.067 17 R CA 0.419 56.539 56.100 0.032 0.000 0.936 17 R CB 0.333 30.649 30.300 0.025 0.000 1.006 17 R HN 0.136 8.394 8.270 -0.018 0.000 0.452 18 L N 6.418 127.664 121.223 0.039 0.000 2.446 18 L HA 0.106 4.451 4.340 0.009 0.000 0.268 18 L C -0.986 175.889 176.870 0.007 0.000 0.975 18 L CA -0.989 53.865 54.840 0.023 0.000 0.848 18 L CB 2.628 44.711 42.059 0.040 0.000 1.225 18 L HN 0.265 8.528 8.230 0.055 0.000 0.410 19 S N 2.496 118.189 115.700 -0.010 0.000 2.687 19 S HA -0.171 4.278 4.470 -0.034 0.000 0.248 19 S C 1.303 175.878 174.600 -0.042 0.000 1.390 19 S CA 0.770 58.952 58.200 -0.029 0.000 0.963 19 S CB 0.930 64.112 63.200 -0.030 0.000 0.957 19 S HN 0.281 8.585 8.310 -0.010 0.000 0.584 20 R N 0.523 120.984 120.500 -0.065 0.000 2.066 20 R HA -0.300 3.988 4.340 -0.086 0.000 0.232 20 R C 1.965 178.237 176.300 -0.047 0.000 1.131 20 R CA 3.470 59.524 56.100 -0.076 0.000 0.955 20 R CB -0.594 29.646 30.300 -0.100 0.000 0.851 20 R HN 0.514 8.743 8.270 -0.068 0.000 0.432 21 Q N -1.067 118.709 119.800 -0.039 0.000 2.123 21 Q HA -0.111 4.212 4.340 -0.029 0.000 0.199 21 Q C 2.080 178.064 176.000 -0.027 0.000 0.966 21 Q CA 2.845 58.629 55.803 -0.030 0.000 0.845 21 Q CB -0.830 27.892 28.738 -0.027 0.000 0.907 21 Q HN 0.482 8.728 8.270 -0.042 0.000 0.439 22 E N 0.066 120.250 120.200 -0.027 0.000 2.047 22 E HA -0.224 4.110 4.350 -0.028 0.000 0.191 22 E C 1.977 178.563 176.600 -0.023 0.000 0.987 22 E CA 2.370 58.755 56.400 -0.025 0.000 0.799 22 E CB -0.845 28.842 29.700 -0.022 0.000 0.752 22 E HN 0.285 8.628 8.360 -0.028 0.000 0.449 23 A N -0.843 121.968 122.820 -0.014 0.000 1.902 23 A HA -0.210 4.114 4.320 0.007 0.000 0.217 23 A C 2.448 180.026 177.584 -0.009 0.000 1.181 23 A CA 3.087 55.123 52.037 -0.000 0.000 0.623 23 A CB -0.544 18.464 19.000 0.013 0.000 0.818 23 A HN 0.223 8.245 8.150 -0.017 0.117 0.443 24 V N -1.978 117.925 119.914 -0.018 0.000 2.453 24 V HA -0.337 3.773 4.120 -0.016 0.000 0.247 24 V C 1.045 177.126 176.094 -0.021 0.000 1.048 24 V CA 1.889 64.177 62.300 -0.019 0.000 1.049 24 V CB -0.746 31.064 31.823 -0.021 0.000 0.672 24 V HN -0.516 7.661 8.190 -0.022 0.000 0.457 25 A N -1.604 121.201 122.820 -0.025 0.000 1.915 25 A HA -0.200 4.106 4.320 -0.024 0.000 0.220 25 A C 2.007 179.571 177.584 -0.033 0.000 1.198 25 A CA 2.789 54.810 52.037 -0.028 0.000 0.647 25 A CB -0.243 18.738 19.000 -0.031 0.000 0.825 25 A HN -0.173 7.851 8.150 -0.025 0.110 0.456 26 L N -8.180 113.019 121.223 -0.041 0.000 2.357 26 L HA 0.106 4.414 4.340 -0.052 0.000 0.211 26 L C 0.660 177.506 176.870 -0.039 0.000 1.075 26 L CA 1.070 55.877 54.840 -0.054 0.000 0.830 26 L CB 1.106 43.110 42.059 -0.091 0.000 0.996 26 L HN -0.868 7.333 8.230 -0.040 0.005 0.467 27 L N -0.678 120.531 121.223 -0.023 0.000 2.888 27 L HA 0.172 4.514 4.340 0.003 0.000 0.237 27 L C -0.093 176.774 176.870 -0.005 0.000 1.288 27 L CA -0.860 53.978 54.840 -0.004 0.000 1.110 27 L CB 0.064 42.130 42.059 0.011 0.000 1.441 27 L HN -0.292 7.757 8.230 -0.024 0.167 0.474 28 Q N 1.379 121.174 119.800 -0.008 0.000 3.254 28 Q HA -0.029 4.307 4.340 -0.006 0.000 0.315 28 Q C 0.187 176.191 176.000 0.006 0.000 1.405 28 Q CA -2.182 53.618 55.803 -0.004 0.000 0.966 28 Q CB -2.198 26.535 28.738 -0.007 0.000 1.706 28 Q HN -0.586 7.655 8.270 -0.014 0.021 0.525 29 G N 2.705 111.513 108.800 0.013 0.000 2.325 29 G HA2 -0.328 3.656 3.960 0.040 0.000 0.274 29 G HA3 -0.328 3.652 3.960 0.033 0.000 0.274 29 G C -0.572 174.348 174.900 0.033 0.000 0.921 29 G CA 0.821 45.939 45.100 0.031 0.000 1.340 29 G HN -0.161 8.065 8.290 0.007 0.069 0.447 30 Q N 1.581 121.399 119.800 0.029 0.000 1.961 30 Q HA -0.107 4.241 4.340 0.013 0.000 0.197 30 Q C 0.391 176.401 176.000 0.016 0.000 0.977 30 Q CA 1.832 57.645 55.803 0.017 0.000 0.830 30 Q CB 0.685 29.426 28.738 0.005 0.000 0.896 30 Q HN 0.231 8.520 8.270 0.033 0.000 0.437 31 R N -2.177 118.327 120.500 0.007 0.000 2.549 31 R HA 0.077 4.353 4.340 -0.106 0.000 0.267 31 R C 0.861 177.184 176.300 0.038 0.000 1.045 31 R CA -0.908 55.155 56.100 -0.061 0.000 1.115 31 R CB 1.091 31.321 30.300 -0.116 0.000 1.121 31 R HN -0.172 8.113 8.270 0.024 0.000 0.543 32 H N -2.619 116.486 119.070 0.057 0.000 2.450 32 H HA -0.313 4.276 4.556 0.056 0.000 0.291 32 H C -0.355 175.026 175.328 0.089 0.000 1.128 32 H CA 1.295 57.380 56.048 0.062 0.000 1.203 32 H CB 0.173 29.967 29.762 0.052 0.000 1.356 32 H HN 0.447 8.406 8.280 -0.536 0.000 0.503 33 G N -5.408 103.510 108.800 0.196 0.000 2.287 33 G HA2 0.108 4.200 3.960 0.219 0.000 0.303 33 G HA3 0.108 4.217 3.960 0.248 0.000 0.303 33 G C -2.660 172.394 174.900 0.257 0.000 2.212 33 G CA -0.250 44.987 45.100 0.228 0.000 0.928 33 G HN -0.716 7.613 8.290 0.127 0.037 0.440 34 V N -1.970 118.108 119.914 0.273 0.000 2.628 34 V HA 0.943 5.389 4.120 0.301 -0.145 0.306 34 V C -2.330 174.053 176.094 0.481 0.000 1.045 34 V CA -3.363 59.127 62.300 0.318 0.000 0.905 34 V CB 2.850 34.784 31.823 0.186 0.000 0.997 34 V HN -0.037 8.279 8.190 0.210 0.000 0.436 35 F N 3.149 123.163 119.950 0.106 0.000 2.507 35 F HA 0.611 5.295 4.527 0.118 -0.086 0.327 35 F C -1.281 174.636 175.800 0.195 0.000 1.068 35 F CA -1.876 56.198 58.000 0.123 0.000 0.965 35 F CB 3.439 42.487 39.000 0.080 0.000 1.192 35 F HN -0.448 8.160 8.300 0.513 0.000 0.476 36 L N -1.828 119.593 121.223 0.329 0.000 2.445 36 L HA 0.602 5.226 4.340 0.473 0.000 0.262 36 L C -2.861 174.199 176.870 0.316 0.000 0.974 36 L CA -0.995 54.077 54.840 0.388 0.000 0.822 36 L CB 4.456 46.753 42.059 0.397 0.000 1.339 36 L HN 1.089 9.329 8.230 0.203 0.112 0.409 37 V N 4.745 124.851 119.914 0.320 0.000 2.350 37 V HA 0.138 4.442 4.120 0.307 0.000 0.276 37 V C -1.130 175.181 176.094 0.361 0.000 1.028 37 V CA -0.487 62.020 62.300 0.344 0.000 0.860 37 V CB 0.577 32.673 31.823 0.455 0.000 0.990 37 V HN 0.374 8.724 8.190 0.267 0.000 0.453 38 R N 7.076 127.767 120.500 0.318 0.000 2.457 38 R HA 0.291 4.901 4.340 0.231 -0.132 0.284 38 R C -1.403 175.098 176.300 0.336 0.000 1.024 38 R CA -1.458 54.799 56.100 0.262 0.000 1.025 38 R CB 2.712 33.117 30.300 0.176 0.000 1.063 38 R HN 0.574 9.017 8.270 0.289 0.000 0.493 39 D N 5.205 125.755 120.400 0.249 0.000 2.453 39 D HA 0.083 5.023 4.640 0.499 0.000 0.223 39 D C -0.366 176.033 176.300 0.166 0.000 1.183 39 D CA -0.954 53.219 54.000 0.290 0.000 0.933 39 D CB 0.015 40.915 40.800 0.167 0.000 1.038 39 D HN 0.250 8.612 8.370 0.151 0.098 0.513 40 S N 4.966 120.754 115.700 0.148 0.000 2.560 40 S HA -0.131 4.377 4.470 0.063 0.000 0.276 40 S C -0.166 174.449 174.600 0.025 0.000 1.350 40 S CA 1.483 59.719 58.200 0.060 0.000 1.024 40 S CB 0.609 63.819 63.200 0.017 0.000 0.864 40 S HN -0.351 8.084 8.310 0.209 0.000 0.536 41 S N 0.414 116.120 115.700 0.009 0.000 3.730 41 S HA 0.141 4.611 4.470 0.001 0.000 0.218 41 S C 0.615 175.210 174.600 -0.009 0.000 1.053 41 S CA 1.390 59.591 58.200 0.001 0.000 0.878 41 S CB 0.517 63.721 63.200 0.007 0.000 1.064 41 S HN 0.195 8.512 8.310 0.011 0.000 0.583 42 T N 2.948 117.499 114.554 -0.005 0.000 2.592 42 T HA -0.231 4.116 4.350 -0.005 0.000 0.267 42 T C 0.183 174.877 174.700 -0.011 0.000 1.060 42 T CA 1.848 63.944 62.100 -0.006 0.000 1.167 42 T CB -0.049 68.818 68.868 -0.001 0.000 0.863 42 T HN -0.229 8.010 8.240 -0.002 0.000 0.431 43 S N 0.720 116.411 115.700 -0.015 0.000 2.558 43 S HA -0.050 4.412 4.470 -0.014 0.000 0.287 43 S C -0.497 174.078 174.600 -0.042 0.000 1.321 43 S CA -0.363 57.822 58.200 -0.026 0.000 1.048 43 S CB 0.660 63.837 63.200 -0.037 0.000 0.844 43 S HN -0.327 7.977 8.310 -0.010 0.000 0.512 44 P HA -0.002 4.401 4.420 -0.028 0.000 0.226 44 P C -0.872 176.392 177.300 -0.061 0.000 1.153 44 P CA 0.561 63.640 63.100 -0.036 0.000 0.777 44 P CB 0.700 32.388 31.700 -0.020 0.000 0.794 45 G N -1.417 107.323 108.800 -0.101 0.000 4.713 45 G HA2 0.032 3.863 3.960 -0.216 0.000 0.227 45 G HA3 0.032 3.925 3.960 -0.111 0.000 0.227 45 G C -2.692 172.036 174.900 -0.287 0.000 2.776 45 G CA -0.058 44.937 45.100 -0.175 0.000 0.692 45 G HN -0.298 7.892 8.290 -0.090 0.046 0.221 46 D N -1.055 119.156 120.400 -0.315 0.000 2.414 46 D HA 0.381 4.888 4.640 -0.222 0.000 0.241 46 D C -1.239 174.781 176.300 -0.466 0.000 1.008 46 D CA -0.692 53.140 54.000 -0.280 0.000 1.001 46 D CB 3.956 44.720 40.800 -0.060 0.000 1.277 46 D HN -0.786 7.439 8.370 -0.241 0.000 0.538 47 Y N -2.431 117.915 120.300 0.078 0.000 2.425 47 Y HA 0.169 4.787 4.550 0.114 0.000 0.344 47 Y C -0.971 175.002 175.900 0.121 0.000 0.969 47 Y CA -0.903 57.256 58.100 0.099 0.000 1.052 47 Y CB 3.229 41.733 38.460 0.072 0.000 1.215 47 Y HN -0.081 8.298 8.280 0.166 0.000 0.451 48 V N 2.109 122.194 119.914 0.285 0.000 2.427 48 V HA 0.306 4.705 4.120 0.221 -0.147 0.286 48 V C -1.746 174.495 176.094 0.245 0.000 1.034 48 V CA -1.052 61.387 62.300 0.231 0.000 0.893 48 V CB 1.445 33.373 31.823 0.176 0.000 0.982 48 V HN 0.407 8.780 8.190 0.306 0.000 0.452 49 L N 7.778 129.138 121.223 0.228 0.000 2.313 49 L HA 0.556 5.033 4.340 0.228 0.000 0.283 49 L C -2.170 174.789 176.870 0.148 0.000 1.013 49 L CA -1.165 53.806 54.840 0.219 0.000 0.816 49 L CB 3.147 45.350 42.059 0.239 0.000 1.236 49 L HN 1.106 9.362 8.230 0.234 0.114 0.419 50 S N 5.855 121.616 115.700 0.102 0.000 2.451 50 S HA 0.967 5.623 4.470 -0.086 -0.237 0.301 50 S C -1.664 172.811 174.600 -0.209 0.000 1.116 50 S CA -1.618 56.566 58.200 -0.028 0.000 1.093 50 S CB 1.584 64.800 63.200 0.027 0.000 1.017 50 S HN 1.000 9.304 8.310 0.159 0.101 0.482 51 V N 2.398 122.053 119.914 -0.432 0.000 2.604 51 V HA 0.481 3.767 4.120 -1.390 0.000 0.305 51 V C -2.260 173.526 176.094 -0.513 0.000 1.043 51 V CA -2.551 59.152 62.300 -0.996 0.000 0.888 51 V CB 3.398 34.397 31.823 -1.373 0.000 0.995 51 V HN 0.990 8.867 8.190 -0.337 0.112 0.429 52 S N 4.473 119.941 115.700 -0.388 0.000 2.475 52 S HA 0.677 5.299 4.470 -0.107 -0.217 0.298 52 S C -0.810 173.783 174.600 -0.013 0.000 1.119 52 S CA -2.038 56.094 58.200 -0.113 0.000 1.085 52 S CB 2.293 65.484 63.200 -0.016 0.000 1.028 52 S HN -0.073 7.942 8.310 -0.491 0.000 0.489 53 E N 4.604 124.812 120.200 0.013 0.000 2.388 53 E HA 0.208 4.619 4.350 0.102 0.000 0.280 53 E C -1.524 175.107 176.600 0.051 0.000 1.019 53 E CA -0.402 56.038 56.400 0.067 0.000 0.806 53 E CB 3.415 33.167 29.700 0.088 0.000 1.246 53 E HN -0.478 7.769 8.360 -0.009 0.108 0.443 54 N N 3.480 122.219 118.700 0.065 0.000 2.701 54 N HA -0.417 4.355 4.740 0.052 0.000 0.252 54 N C -0.581 174.949 175.510 0.035 0.000 1.002 54 N CA 0.963 54.042 53.050 0.048 0.000 0.758 54 N CB -1.717 36.795 38.487 0.041 0.000 0.937 54 N HN 0.860 9.291 8.380 0.084 0.000 0.538 55 S N -8.227 107.494 115.700 0.036 0.000 3.749 55 S HA -0.501 3.985 4.470 0.026 0.000 0.348 55 S C -1.294 173.313 174.600 0.012 0.000 1.045 55 S CA 1.300 59.515 58.200 0.024 0.000 1.051 55 S CB -0.471 62.743 63.200 0.022 0.000 0.898 55 S HN 0.119 8.445 8.310 0.048 0.013 0.472 56 R N -1.491 119.013 120.500 0.006 0.000 2.987 56 R HA 0.467 4.803 4.340 -0.008 0.000 0.248 56 R C -1.830 174.452 176.300 -0.031 0.000 1.264 56 R CA -1.835 54.260 56.100 -0.009 0.000 1.026 56 R CB 3.424 33.720 30.300 -0.007 0.000 1.286 56 R HN -0.096 8.079 8.270 0.012 0.102 0.483 57 V N -0.361 119.525 119.914 -0.047 0.000 2.610 57 V HA 0.344 4.640 4.120 -0.108 -0.241 0.288 57 V C -1.303 174.734 176.094 -0.096 0.000 1.055 57 V CA -0.115 62.140 62.300 -0.076 0.000 0.902 57 V CB 2.337 34.132 31.823 -0.047 0.000 1.030 57 V HN 0.315 8.483 8.190 -0.037 0.000 0.448 58 S N 7.082 122.667 115.700 -0.193 0.000 2.578 58 S HA 0.460 4.786 4.470 -0.239 0.000 0.283 58 S C -1.729 172.582 174.600 -0.482 0.000 1.195 58 S CA -0.972 57.017 58.200 -0.352 0.000 1.050 58 S CB 1.871 64.802 63.200 -0.448 0.000 1.012 58 S HN 0.666 8.749 8.310 -0.215 0.098 0.511 59 H N 2.935 121.649 119.070 -0.593 0.000 2.489 59 H HA 0.726 5.263 4.556 -0.347 -0.190 0.343 59 H C -1.547 173.435 175.328 -0.577 0.000 1.086 59 H CA -2.269 53.511 56.048 -0.446 0.000 1.198 59 H CB 1.727 31.372 29.762 -0.194 0.000 1.490 59 H HN 0.227 8.083 8.280 -0.705 0.000 0.504 60 Y N 2.130 122.446 120.300 0.026 0.000 2.361 60 Y HA 0.120 4.633 4.550 -0.062 0.000 0.337 60 Y C -1.254 174.697 175.900 0.086 0.000 0.965 60 Y CA -1.752 56.350 58.100 0.004 0.000 1.091 60 Y CB 2.453 40.909 38.460 -0.008 0.000 1.182 60 Y HN 0.914 9.092 8.280 0.021 0.114 0.450 61 I N 3.583 124.296 120.570 0.237 0.000 2.416 61 I HA 0.072 4.475 4.170 0.195 -0.116 0.288 61 I C -0.752 175.472 176.117 0.179 0.000 1.051 61 I CA -1.537 59.878 61.300 0.191 0.000 1.375 61 I CB -0.026 38.064 38.000 0.150 0.000 1.407 61 I HN 0.778 9.122 8.210 0.222 0.000 0.516 62 I N 8.077 128.759 120.570 0.187 0.000 2.339 62 I HA 0.184 4.536 4.170 0.158 -0.087 0.290 62 I C -1.369 174.852 176.117 0.174 0.000 0.994 62 I CA -1.086 60.322 61.300 0.181 0.000 1.191 62 I CB 1.005 39.121 38.000 0.194 0.000 1.343 62 I HN 0.983 9.316 8.210 0.205 0.000 0.458 63 N N 7.861 126.645 118.700 0.139 0.000 2.479 63 N HA 0.293 5.094 4.740 0.102 0.000 0.285 63 N C -1.167 174.419 175.510 0.128 0.000 1.075 63 N CA -0.103 53.016 53.050 0.115 0.000 0.967 63 N CB 2.430 40.969 38.487 0.086 0.000 1.137 63 N HN 0.681 9.055 8.380 0.133 0.085 0.472 64 S N 3.610 119.383 115.700 0.122 0.000 2.130 64 S HA 0.334 4.988 4.470 0.118 -0.113 0.165 64 S C 0.467 175.118 174.600 0.084 0.000 1.677 64 S CA -0.800 57.476 58.200 0.126 0.000 1.227 64 S CB 0.782 64.105 63.200 0.205 0.000 1.115 64 S HN 0.302 8.671 8.310 0.098 0.000 0.452 65 S N 4.119 119.858 115.700 0.065 0.000 2.401 65 S HA -0.293 4.201 4.470 0.041 0.000 0.236 65 S C 0.916 175.542 174.600 0.043 0.000 1.058 65 S CA 2.929 61.157 58.200 0.046 0.000 1.151 65 S CB 0.179 63.401 63.200 0.037 0.000 1.049 65 S HN 0.134 8.485 8.310 0.068 0.000 0.432 66 G N 1.739 110.566 108.800 0.045 0.000 2.332 66 G HA2 -0.239 3.742 3.960 0.035 0.000 0.277 66 G HA3 -0.239 3.751 3.960 0.050 0.000 0.277 66 G C -2.232 172.687 174.900 0.031 0.000 0.884 66 G CA -0.275 44.849 45.100 0.040 0.000 1.251 66 G HN -0.423 7.896 8.290 0.047 0.000 0.462 67 P HA 0.070 4.502 4.420 0.019 0.000 0.269 67 P C -0.657 176.653 177.300 0.017 0.000 1.263 67 P CA -0.727 62.385 63.100 0.019 0.000 0.813 67 P CB -0.004 31.705 31.700 0.015 0.000 0.868 68 R N 7.681 128.191 120.500 0.017 0.000 2.082 68 R HA -0.251 4.098 4.340 0.016 0.000 0.234 68 R C -1.514 174.793 176.300 0.011 0.000 1.136 68 R CA 1.329 57.438 56.100 0.015 0.000 0.935 68 R CB -1.865 28.444 30.300 0.014 0.000 0.842 68 R HN 0.003 8.283 8.270 0.017 0.000 0.430 69 P HA 0.191 4.615 4.420 0.007 0.000 0.271 69 P C -1.988 175.316 177.300 0.007 0.000 1.226 69 P CA -1.529 61.575 63.100 0.008 0.000 0.765 69 P CB -0.467 31.237 31.700 0.008 0.000 0.835 70 P HA 0.022 4.445 4.420 0.005 0.000 0.271 70 P C -1.690 175.612 177.300 0.004 0.000 1.216 70 P CA -0.023 63.080 63.100 0.005 0.000 0.776 70 P CB 0.972 32.674 31.700 0.004 0.000 0.881 71 V N -1.998 117.919 119.914 0.004 0.000 2.498 71 V HA 0.443 4.565 4.120 0.003 0.000 0.283 71 V C -2.181 173.914 176.094 0.002 0.000 1.015 71 V CA -3.387 58.915 62.300 0.003 0.000 0.867 71 V CB 1.110 32.935 31.823 0.004 0.000 1.025 71 V HN -0.336 7.856 8.190 0.004 0.000 0.441 72 P HA 0.360 4.780 4.420 -0.000 0.000 0.271 72 P C -1.413 175.887 177.300 -0.000 0.000 1.216 72 P CA -1.470 61.630 63.100 0.000 0.000 0.771 72 P CB 0.810 32.511 31.700 0.000 0.000 0.864 73 P HA 0.025 4.444 4.420 -0.001 0.000 0.226 73 P C -0.530 176.769 177.300 -0.001 0.000 1.153 73 P CA 0.653 63.752 63.100 -0.001 0.000 0.777 73 P CB 0.349 32.048 31.700 -0.003 0.000 0.794 74 S N 0.089 115.788 115.700 -0.001 0.000 2.654 74 S HA 0.255 4.724 4.470 -0.001 0.000 0.283 74 S C -0.905 173.695 174.600 -0.001 0.000 1.180 74 S CA -2.490 55.709 58.200 -0.001 0.000 1.021 74 S CB 1.305 64.504 63.200 -0.002 0.000 1.018 74 S HN -0.476 7.780 8.310 -0.001 0.053 0.532 75 P HA -0.062 4.359 4.420 0.000 0.000 0.219 75 P C -1.057 176.243 177.300 -0.000 0.000 1.150 75 P CA 0.882 63.982 63.100 -0.000 0.000 0.814 75 P CB 0.357 32.057 31.700 -0.000 0.000 0.787 76 A N -0.421 122.399 122.820 -0.000 0.000 2.466 76 A HA 0.300 4.620 4.320 0.000 0.000 0.291 76 A C -1.584 175.999 177.584 -0.000 0.000 1.234 76 A CA -0.165 51.871 52.037 -0.000 0.000 0.752 76 A CB 0.486 19.486 19.000 -0.000 0.000 1.153 76 A HN -0.337 7.791 8.150 -0.001 0.022 0.458 77 Q N 2.366 122.166 119.800 -0.000 0.000 2.616 77 Q HA 0.111 4.451 4.340 -0.001 0.000 0.254 77 Q C -2.862 173.138 176.000 -0.000 0.000 0.975 77 Q CA -1.428 54.374 55.803 -0.000 0.000 0.976 77 Q CB 2.337 31.075 28.738 -0.001 0.000 1.594 77 Q HN 0.048 8.318 8.270 0.000 0.000 0.425 78 P HA 0.251 4.672 4.420 0.001 0.000 0.271 78 P C -1.841 175.459 177.300 0.000 0.000 1.216 78 P CA -1.121 61.979 63.100 0.000 0.000 0.771 78 P CB -0.264 31.437 31.700 0.000 0.000 0.864 79 P HA 0.196 4.617 4.420 0.001 0.000 0.271 79 P C -1.394 175.907 177.300 0.001 0.000 1.220 79 P CA -1.355 61.746 63.100 0.001 0.000 0.768 79 P CB -0.335 31.366 31.700 0.002 0.000 0.848 80 P HA 0.011 4.431 4.420 0.000 0.000 0.306 80 P C -1.149 176.152 177.300 0.001 0.000 1.301 80 P CA -0.444 62.657 63.100 0.001 0.000 0.744 80 P CB 0.936 32.636 31.700 0.000 0.000 1.400 81 G N -2.383 106.418 108.800 0.001 0.000 2.532 81 G HA2 0.041 4.003 3.960 0.003 0.000 0.198 81 G HA3 0.041 4.003 3.960 0.002 0.000 0.198 81 G C -0.636 174.265 174.900 0.002 0.000 1.301 81 G CA 0.205 45.306 45.100 0.002 0.000 0.651 81 G HN 0.071 8.362 8.290 0.001 0.000 0.972 82 V N -1.594 118.321 119.914 0.001 0.000 2.320 82 V HA 0.362 4.483 4.120 0.002 0.000 0.265 82 V C -1.301 174.793 176.094 0.001 0.000 1.048 82 V CA -0.303 61.997 62.300 0.001 0.000 0.865 82 V CB -0.096 31.727 31.823 -0.000 0.000 1.043 82 V HN -0.432 7.759 8.190 0.001 0.000 0.474 83 S N 7.617 123.319 115.700 0.002 0.000 2.647 83 S HA 0.341 4.811 4.470 0.000 0.000 0.300 83 S C -1.547 173.055 174.600 0.004 0.000 1.129 83 S CA -2.701 55.500 58.200 0.002 0.000 1.029 83 S CB 0.876 64.079 63.200 0.003 0.000 1.007 83 S HN 0.212 8.524 8.310 0.003 0.000 0.484 84 P HA 0.141 4.563 4.420 0.004 0.000 0.272 84 P C -0.497 176.807 177.300 0.007 0.000 1.223 84 P CA -0.513 62.589 63.100 0.003 0.000 0.784 84 P CB 0.460 32.158 31.700 -0.003 0.000 0.923 85 S N 1.450 117.157 115.700 0.012 0.000 2.603 85 S HA 0.057 4.539 4.470 0.021 0.000 0.268 85 S C -0.453 174.159 174.600 0.021 0.000 1.317 85 S CA 0.285 58.497 58.200 0.020 0.000 1.012 85 S CB 1.153 64.369 63.200 0.026 0.000 0.926 85 S HN 0.140 8.456 8.310 0.010 0.000 0.539 86 R N -0.392 120.126 120.500 0.030 0.000 2.621 86 R HA 0.209 4.566 4.340 0.028 0.000 0.292 86 R C -1.766 174.567 176.300 0.055 0.000 0.969 86 R CA -0.963 55.157 56.100 0.033 0.000 0.887 86 R CB 2.138 32.452 30.300 0.023 0.000 1.180 86 R HN 0.109 8.400 8.270 0.034 0.000 0.450 87 L N 2.744 124.010 121.223 0.072 0.000 2.410 87 L HA 0.570 5.088 4.340 0.098 -0.119 0.270 87 L C -2.647 174.305 176.870 0.136 0.000 0.983 87 L CA -0.532 54.368 54.840 0.100 0.000 0.822 87 L CB 4.499 46.612 42.059 0.090 0.000 1.285 87 L HN -0.027 8.244 8.230 0.069 0.000 0.409 88 R N 5.997 126.577 120.500 0.133 0.000 2.621 88 R HA 0.584 5.125 4.340 0.196 -0.084 0.292 88 R C -2.764 173.633 176.300 0.162 0.000 0.969 88 R CA -1.355 54.836 56.100 0.151 0.000 0.887 88 R CB 4.198 34.556 30.300 0.097 0.000 1.180 88 R HN 1.081 9.317 8.270 0.121 0.107 0.450 89 I N 4.976 125.666 120.570 0.200 0.000 2.466 89 I HA 0.454 4.710 4.170 0.142 0.000 0.289 89 I C -0.878 175.316 176.117 0.130 0.000 1.026 89 I CA -1.798 59.599 61.300 0.162 0.000 1.078 89 I CB 3.307 41.395 38.000 0.147 0.000 1.249 89 I HN 0.716 8.980 8.210 0.260 0.103 0.429 90 G N 10.022 118.881 108.800 0.099 0.000 2.698 90 G HA2 -0.505 3.505 3.960 0.083 0.000 0.337 90 G HA3 -0.505 3.465 3.960 0.016 0.000 0.337 90 G C -0.500 174.438 174.900 0.064 0.000 1.196 90 G CA 1.838 46.978 45.100 0.066 0.000 0.965 90 G HN 0.318 8.677 8.290 0.116 0.000 0.550 91 D N 4.672 125.105 120.400 0.055 0.000 2.501 91 D HA 0.228 4.896 4.640 0.047 0.000 0.224 91 D C -1.227 175.110 176.300 0.062 0.000 1.202 91 D CA -0.266 53.764 54.000 0.051 0.000 0.829 91 D CB 0.555 41.376 40.800 0.034 0.000 1.023 91 D HN 0.192 8.587 8.370 0.042 0.000 0.499 92 Q N -0.741 119.125 119.800 0.109 0.000 2.423 92 Q HA 0.403 4.755 4.340 0.021 0.000 0.278 92 Q C -1.849 174.217 176.000 0.110 0.000 1.097 92 Q CA -1.483 54.385 55.803 0.107 0.000 0.809 92 Q CB 3.521 32.418 28.738 0.265 0.000 1.391 92 Q HN 0.159 8.326 8.270 0.131 0.181 0.428 93 E N -0.257 119.889 120.200 -0.090 0.000 2.235 93 E HA 0.222 4.633 4.350 0.102 0.000 0.265 93 E C -1.044 175.345 176.600 -0.352 0.000 0.940 93 E CA -0.970 55.386 56.400 -0.074 0.000 0.819 93 E CB 2.741 32.381 29.700 -0.100 0.000 1.206 93 E HN 0.246 8.474 8.360 -0.220 0.000 0.409 94 F N 0.527 120.443 119.950 -0.056 0.000 2.923 94 F HA 0.308 4.746 4.527 -0.148 0.000 0.323 94 F C -1.000 174.752 175.800 -0.080 0.000 1.189 94 F CA -0.503 57.439 58.000 -0.097 0.000 0.930 94 F CB 2.880 41.828 39.000 -0.086 0.000 1.414 94 F HN 0.821 9.211 8.300 0.150 0.000 0.496 95 D N -2.029 118.458 120.400 0.146 0.000 2.262 95 D HA 0.070 4.726 4.640 0.027 0.000 0.212 95 D C -0.076 176.252 176.300 0.048 0.000 0.964 95 D CA 1.688 55.719 54.000 0.051 0.000 0.875 95 D CB 0.938 41.746 40.800 0.013 0.000 0.996 95 D HN 0.226 8.731 8.370 0.224 0.000 0.497 96 S N -4.214 111.512 115.700 0.043 0.000 2.703 96 S HA 0.176 4.650 4.470 0.006 0.000 0.273 96 S C -0.518 174.031 174.600 -0.085 0.000 1.178 96 S CA -1.084 57.111 58.200 -0.009 0.000 0.838 96 S CB 3.244 66.434 63.200 -0.016 0.000 1.178 96 S HN -0.849 7.503 8.310 0.070 0.000 0.494 97 L N 2.549 123.693 121.223 -0.132 0.000 2.012 97 L HA -0.084 4.098 4.340 -0.264 0.000 0.210 97 L C 0.020 176.653 176.870 -0.395 0.000 1.073 97 L CA 4.349 59.028 54.840 -0.268 0.000 0.748 97 L CB -3.059 38.848 42.059 -0.253 0.000 0.891 97 L HN 0.571 8.745 8.230 -0.093 0.000 0.431 98 P HA -0.021 4.125 4.420 -0.457 0.000 0.223 98 P C 1.259 178.432 177.300 -0.211 0.000 1.151 98 P CA 2.113 65.045 63.100 -0.281 0.000 0.787 98 P CB -0.742 30.901 31.700 -0.096 0.000 0.788 99 A N -1.490 121.238 122.820 -0.154 0.000 1.873 99 A HA -0.128 4.174 4.320 -0.030 0.000 0.215 99 A C 2.354 179.829 177.584 -0.182 0.000 1.186 99 A CA 2.861 54.856 52.037 -0.070 0.000 0.616 99 A CB -0.678 18.347 19.000 0.042 0.000 0.823 99 A HN 0.089 8.006 8.150 -0.139 0.149 0.442 100 L N -4.559 116.310 121.223 -0.589 0.000 2.131 100 L HA -0.197 2.928 4.340 -2.025 0.000 0.206 100 L C 1.996 178.556 176.870 -0.517 0.000 1.087 100 L CA 3.336 57.387 54.840 -1.315 0.000 0.767 100 L CB -0.385 40.681 42.059 -1.656 0.000 0.917 100 L HN -0.677 7.274 8.230 -0.466 0.000 0.441 101 L N -2.172 118.803 121.223 -0.414 0.000 2.141 101 L HA -0.363 3.818 4.340 -0.266 0.000 0.209 101 L C 2.188 178.905 176.870 -0.256 0.000 1.094 101 L CA 3.065 57.696 54.840 -0.349 0.000 0.763 101 L CB -0.588 41.129 42.059 -0.571 0.000 0.908 101 L HN -0.171 7.781 8.230 -0.463 0.000 0.437 102 E N -2.783 117.293 120.200 -0.208 0.000 2.076 102 E HA -0.226 4.028 4.350 -0.159 0.000 0.190 102 E C 1.563 178.123 176.600 -0.066 0.000 0.979 102 E CA 2.265 58.589 56.400 -0.126 0.000 0.807 102 E CB 0.264 29.919 29.700 -0.074 0.000 0.761 102 E HN -0.466 7.641 8.360 -0.230 0.115 0.454 103 F N -1.070 118.764 119.950 -0.193 0.000 2.325 103 F HA -0.271 4.180 4.527 -0.127 0.000 0.299 103 F C 0.804 176.481 175.800 -0.205 0.000 1.090 103 F CA 2.722 60.625 58.000 -0.162 0.000 1.392 103 F CB 0.938 39.913 39.000 -0.042 0.000 1.053 103 F HN -0.563 7.774 8.300 0.061 0.000 0.521 104 Y N -3.472 116.797 120.300 -0.053 0.000 2.458 104 Y HA 0.008 4.525 4.550 -0.054 0.000 0.256 104 Y C 0.781 176.506 175.900 -0.290 0.000 1.159 104 Y CA -0.290 57.731 58.100 -0.131 0.000 1.261 104 Y CB 0.052 38.441 38.460 -0.118 0.000 1.119 104 Y HN -0.310 7.920 8.280 -0.032 0.031 0.524 105 K N -1.049 119.246 120.400 -0.176 0.000 2.360 105 K HA -0.278 3.859 4.320 -0.305 0.000 0.201 105 K C -0.133 176.296 176.600 -0.285 0.000 1.046 105 K CA 2.787 58.921 56.287 -0.254 0.000 0.945 105 K CB -0.448 31.921 32.500 -0.218 0.000 0.750 105 K HN -0.416 7.549 8.250 -0.160 0.188 0.464 106 I N -12.224 108.139 120.570 -0.345 0.000 4.442 106 I HA 0.211 4.186 4.170 -0.325 0.000 0.331 106 I C -1.877 173.974 176.117 -0.443 0.000 1.364 106 I CA -0.913 60.144 61.300 -0.405 0.000 1.207 106 I CB 0.689 38.416 38.000 -0.454 0.000 1.298 106 I HN -0.839 7.091 8.210 -0.356 0.066 0.463 107 H N -1.117 117.801 119.070 -0.253 0.000 2.710 107 H HA 0.322 4.684 4.556 -0.324 0.000 0.361 107 H C -0.720 174.540 175.328 -0.114 0.000 1.175 107 H CA -3.015 52.919 56.048 -0.189 0.000 1.206 107 H CB 3.741 33.459 29.762 -0.073 0.000 1.750 107 H HN -0.806 7.212 8.280 -0.203 0.140 0.553 108 Y N 0.104 120.560 120.300 0.259 0.000 2.335 108 Y HA -0.018 4.703 4.550 0.078 -0.124 0.331 108 Y C 0.814 176.735 175.900 0.034 0.000 1.094 108 Y CA 0.321 58.493 58.100 0.121 0.000 1.253 108 Y CB 0.421 38.930 38.460 0.082 0.000 1.203 108 Y HN 0.501 9.037 8.280 0.427 0.000 0.508 109 L N 0.187 121.326 121.223 -0.140 0.000 2.221 109 L HA 0.080 3.787 4.340 -1.056 0.000 0.202 109 L C 0.167 176.893 176.870 -0.240 0.000 1.074 109 L CA 1.491 55.955 54.840 -0.627 0.000 0.795 109 L CB 0.782 42.338 42.059 -0.837 0.000 0.960 109 L HN -0.088 8.127 8.230 -0.024 0.000 0.458 110 D N -1.669 118.688 120.400 -0.072 0.000 3.093 110 D HA 0.165 4.780 4.640 -0.043 0.000 0.206 110 D C 0.016 176.347 176.300 0.053 0.000 1.512 110 D CA 1.240 55.227 54.000 -0.021 0.000 1.420 110 D CB 2.538 43.329 40.800 -0.014 0.000 1.166 110 D HN -0.421 7.957 8.370 0.014 0.000 0.285 111 T N -2.149 112.466 114.554 0.101 0.000 3.460 111 T HA 0.315 4.687 4.350 0.037 0.000 0.304 111 T C -1.510 173.289 174.700 0.165 0.000 0.991 111 T CA 0.167 62.320 62.100 0.088 0.000 0.975 111 T CB 0.406 69.312 68.868 0.064 0.000 1.196 111 T HN -0.134 8.183 8.240 0.128 0.000 0.490 112 T N -0.692 114.044 114.554 0.303 0.000 2.843 112 T HA 0.090 4.758 4.350 0.530 0.000 0.337 112 T C -2.549 172.406 174.700 0.424 0.000 1.754 112 T CA -0.748 61.611 62.100 0.431 0.000 1.052 112 T CB 1.153 70.202 68.868 0.301 0.000 1.588 112 T HN -0.717 7.699 8.240 0.294 0.000 0.493 113 T N 2.740 117.406 114.554 0.187 0.000 2.793 113 T HA 0.190 4.495 4.350 -0.349 -0.165 0.299 113 T C -1.112 173.475 174.700 -0.190 0.000 1.038 113 T CA -0.299 61.650 62.100 -0.251 0.000 0.948 113 T CB 1.036 69.583 68.868 -0.534 0.000 1.231 113 T HN 0.006 8.403 8.240 0.262 0.000 0.538 114 L N 0.426 121.392 121.223 -0.427 0.000 2.362 114 L HA 0.326 3.906 4.340 -1.266 0.000 0.275 114 L C -2.235 174.367 176.870 -0.447 0.000 0.998 114 L CA -1.209 53.139 54.840 -0.820 0.000 0.820 114 L CB 2.686 44.158 42.059 -0.978 0.000 1.270 114 L HN 0.047 8.047 8.230 -0.383 0.000 0.415 115 I N -0.942 119.430 120.570 -0.330 0.000 3.294 115 I HA 0.386 4.467 4.170 -0.148 0.000 0.311 115 I C -1.096 174.981 176.117 -0.066 0.000 1.111 115 I CA -2.497 58.724 61.300 -0.131 0.000 0.976 115 I CB 3.004 40.991 38.000 -0.022 0.000 1.260 115 I HN -0.027 7.950 8.210 -0.389 0.000 0.474 116 E N -0.330 119.861 120.200 -0.014 0.000 2.598 116 E HA -0.170 4.197 4.350 0.028 0.000 0.273 116 E C -1.737 174.931 176.600 0.113 0.000 1.029 116 E CA -0.471 55.953 56.400 0.040 0.000 0.985 116 E CB -0.908 28.819 29.700 0.045 0.000 0.988 116 E HN 0.137 8.484 8.360 -0.021 0.000 0.460 117 P HA 0.046 4.832 4.420 0.308 -0.181 0.272 117 P C -0.547 176.945 177.300 0.320 0.000 1.223 117 P CA -0.605 62.671 63.100 0.293 0.000 0.784 117 P CB 0.817 32.722 31.700 0.342 0.000 0.923 118 V N 2.141 122.276 119.914 0.368 0.000 2.740 118 V HA -0.145 4.072 4.120 0.161 0.000 0.303 118 V C 0.055 176.254 176.094 0.175 0.000 1.054 118 V CA 0.062 62.505 62.300 0.239 0.000 1.106 118 V CB 1.234 33.173 31.823 0.194 0.000 0.957 118 V HN 0.069 8.515 8.190 0.427 0.000 0.486 119 S N 6.872 122.581 115.700 0.014 0.000 2.593 119 S HA -0.226 4.230 4.470 -0.023 0.000 0.303 119 S C 0.481 174.799 174.600 -0.470 0.000 1.267 119 S CA 1.850 59.982 58.200 -0.112 0.000 1.047 119 S CB 0.717 63.850 63.200 -0.113 0.000 0.777 119 S HN 0.313 8.636 8.310 0.021 0.000 0.498 120 R N 3.907 124.030 120.500 -0.628 0.000 2.148 120 R HA -0.041 2.484 4.340 -3.025 0.000 0.223 120 R C 0.037 175.875 176.300 -0.771 0.000 1.088 120 R CA 0.865 56.157 56.100 -1.346 0.000 0.985 120 R CB -0.114 29.813 30.300 -0.621 0.000 0.880 120 R HN 0.261 8.365 8.270 -0.278 0.000 0.451 121 S N -0.157 115.294 115.700 -0.415 0.000 2.722 121 S HA 0.290 4.596 4.470 -0.273 0.000 0.292 121 S C -0.024 174.439 174.600 -0.228 0.000 1.135 121 S CA -1.531 56.508 58.200 -0.267 0.000 1.003 121 S CB 1.925 65.029 63.200 -0.160 0.000 1.067 121 S HN -0.596 7.485 8.310 -0.334 0.029 0.546 122 R N -0.899 119.502 120.500 -0.165 0.000 2.978 122 R HA 0.042 4.299 4.340 -0.139 0.000 0.298 122 R C -0.560 175.687 176.300 -0.089 0.000 1.296 122 R CA -0.236 55.788 56.100 -0.126 0.000 1.181 122 R CB -0.988 29.250 30.300 -0.105 0.000 1.348 122 R HN 0.426 8.607 8.270 -0.148 0.000 0.585 123 Q N -0.524 119.223 119.800 -0.088 0.000 2.295 123 Q HA 0.120 4.428 4.340 -0.053 0.000 0.268 123 Q C -0.563 175.403 176.000 -0.057 0.000 1.010 123 Q CA -0.439 55.327 55.803 -0.062 0.000 0.856 123 Q CB 2.901 31.607 28.738 -0.054 0.000 1.349 123 Q HN -0.655 7.447 8.270 -0.109 0.102 0.412 124 G N 3.885 112.659 108.800 -0.043 0.000 2.396 124 G HA2 0.177 4.113 3.960 -0.039 0.000 0.292 124 G HA3 0.177 4.120 3.960 -0.028 0.000 0.292 124 G C -0.744 174.139 174.900 -0.028 0.000 1.106 124 G CA -0.043 45.037 45.100 -0.034 0.000 1.055 124 G HN 0.410 8.677 8.290 -0.038 0.000 0.424 125 R N 0.000 120.484 120.500 -0.027 0.000 2.786 125 R HA 0.000 4.329 4.340 -0.019 0.000 0.208 125 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 125 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 125 R HN 0.000 8.251 8.270 -0.032 0.000 0.535