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 2d89_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPNA SQSLLVWCKE VTKNYRGVKI TNFTTSWRNG LSFCAILHHF DATA SEQUENCE RPDLIDYKSL NPQDIKENNK KAYDGFASIG ISRLLEPSDM VLLAIPDKLT DATA SEQUENCE VMTYLYQIRA HFSSGPSSG 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 2.050 117.751 115.700 0.003 0.000 2.554 2 S HA 0.169 4.642 4.470 0.005 0.000 0.278 2 S C -0.615 173.984 174.600 -0.002 0.000 1.242 2 S CA -0.197 58.005 58.200 0.002 0.000 1.051 2 S CB 0.903 64.104 63.200 0.002 0.000 0.986 2 S HN 0.036 8.348 8.310 0.002 0.000 0.502 3 S N 2.580 118.278 115.700 -0.002 0.000 2.750 3 S HA 0.085 4.549 4.470 -0.010 0.000 0.276 3 S C 0.006 174.602 174.600 -0.007 0.000 1.165 3 S CA 0.424 58.620 58.200 -0.008 0.000 1.047 3 S CB 1.085 64.278 63.200 -0.012 0.000 1.056 3 S HN 0.204 8.515 8.310 0.001 0.000 0.481 4 G N 3.468 112.263 108.800 -0.008 0.000 2.916 4 G HA2 0.052 4.010 3.960 -0.004 0.000 0.280 4 G HA3 0.052 4.008 3.960 -0.007 0.000 0.280 4 G C -0.442 174.451 174.900 -0.012 0.000 0.758 4 G CA -0.289 44.806 45.100 -0.007 0.000 1.993 4 G HN 0.402 8.686 8.290 -0.010 0.000 0.564 5 S N 0.762 116.456 115.700 -0.011 0.000 3.486 5 S HA -0.450 4.010 4.470 -0.016 0.000 0.371 5 S C -0.828 173.757 174.600 -0.026 0.000 1.001 5 S CA 1.046 59.236 58.200 -0.016 0.000 1.164 5 S CB -0.380 62.813 63.200 -0.012 0.000 0.911 5 S HN -0.007 8.263 8.310 -0.007 0.036 0.472 6 S N 1.537 117.220 115.700 -0.029 0.000 2.665 6 S HA 0.072 4.520 4.470 -0.036 0.000 0.230 6 S C -0.100 174.470 174.600 -0.050 0.000 1.326 6 S CA -0.684 57.495 58.200 -0.036 0.000 1.055 6 S CB -0.874 62.308 63.200 -0.030 0.000 1.178 6 S HN -0.763 7.524 8.310 -0.025 0.008 0.489 7 G N 3.736 112.500 108.800 -0.061 0.000 2.381 7 G HA2 -0.292 3.611 3.960 -0.096 0.000 0.281 7 G HA3 -0.292 3.614 3.960 -0.091 0.000 0.281 7 G C -2.343 172.497 174.900 -0.100 0.000 0.984 7 G CA -0.638 44.410 45.100 -0.088 0.000 1.339 7 G HN -0.435 7.821 8.290 -0.055 0.000 0.485 8 P HA -0.041 4.341 4.420 -0.064 0.000 0.269 8 P C -1.612 175.603 177.300 -0.142 0.000 1.252 8 P CA -0.168 62.881 63.100 -0.085 0.000 0.780 8 P CB -0.106 31.562 31.700 -0.053 0.000 0.829 9 N N 3.435 122.048 118.700 -0.145 0.000 2.264 9 N HA 0.109 4.672 4.740 -0.296 0.000 0.288 9 N C -2.085 173.371 175.510 -0.090 0.000 1.094 9 N CA -0.278 52.634 53.050 -0.229 0.000 0.817 9 N CB 2.395 40.671 38.487 -0.351 0.000 1.604 9 N HN -0.079 8.239 8.380 -0.102 0.000 0.473 10 A N 1.034 123.854 122.820 -0.000 0.000 2.544 10 A HA 0.171 4.515 4.320 0.040 0.000 0.291 10 A C -0.754 176.925 177.584 0.158 0.000 1.055 10 A CA -0.232 51.848 52.037 0.072 0.000 0.651 10 A CB 1.058 20.097 19.000 0.065 0.000 1.296 10 A HN -0.264 7.904 8.150 0.030 0.000 0.431 11 S N -0.401 115.370 115.700 0.118 0.000 2.355 11 S HA -0.006 4.509 4.470 0.075 0.000 0.216 11 S C 1.443 176.146 174.600 0.172 0.000 1.037 11 S CA 1.355 59.626 58.200 0.118 0.000 0.955 11 S CB 0.654 63.918 63.200 0.107 0.000 0.877 11 S HN 0.273 8.638 8.310 0.091 0.000 0.488 12 Q N 1.022 120.912 119.800 0.151 0.000 2.061 12 Q HA -0.289 4.157 4.340 0.177 0.000 0.204 12 Q C 2.018 178.123 176.000 0.175 0.000 0.984 12 Q CA 3.237 59.134 55.803 0.156 0.000 0.846 12 Q CB -0.607 28.197 28.738 0.110 0.000 0.902 12 Q HN 0.304 8.646 8.270 0.121 0.000 0.421 13 S N -0.319 115.477 115.700 0.159 0.000 2.381 13 S HA -0.295 4.275 4.470 0.167 0.000 0.230 13 S C 2.227 176.972 174.600 0.241 0.000 1.052 13 S CA 3.241 61.547 58.200 0.177 0.000 1.068 13 S CB -0.766 62.523 63.200 0.148 0.000 0.918 13 S HN 0.120 8.512 8.310 0.136 0.000 0.448 14 L N 1.208 122.570 121.223 0.232 0.000 1.961 14 L HA -0.204 4.285 4.340 0.248 0.000 0.209 14 L C 1.486 178.611 176.870 0.424 0.000 1.075 14 L CA 2.731 57.722 54.840 0.251 0.000 0.749 14 L CB -0.214 41.826 42.059 -0.030 0.000 0.890 14 L HN -0.898 7.453 8.230 0.203 0.000 0.433 15 L N -1.994 119.555 121.223 0.544 0.000 2.171 15 L HA -0.392 4.182 4.340 0.392 0.000 0.216 15 L C 2.436 179.436 176.870 0.215 0.000 1.084 15 L CA 3.046 58.122 54.840 0.394 0.000 0.771 15 L CB -0.239 41.977 42.059 0.262 0.000 0.890 15 L HN -0.597 7.971 8.230 0.563 0.000 0.437 16 V N -1.361 118.687 119.914 0.223 0.000 2.379 16 V HA -0.421 3.747 4.120 0.079 0.000 0.243 16 V C 0.944 177.140 176.094 0.169 0.000 1.035 16 V CA 5.381 67.771 62.300 0.149 0.000 1.035 16 V CB -0.137 31.769 31.823 0.138 0.000 0.673 16 V HN -0.063 8.147 8.190 0.258 0.135 0.457 17 W N 1.055 122.406 121.300 0.086 0.000 2.305 17 W HA -0.440 4.261 4.660 0.069 0.000 0.308 17 W C 1.802 178.354 176.519 0.055 0.000 1.226 17 W CA 4.810 62.206 57.345 0.086 0.000 1.253 17 W CB 0.108 29.646 29.460 0.130 0.000 1.146 17 W HN 0.036 8.406 8.180 0.431 0.069 0.507 18 C N -3.997 115.504 119.300 0.335 0.000 2.476 18 C HA -0.426 4.046 4.460 0.019 0.000 0.278 18 C C 1.923 176.810 174.990 -0.172 0.000 1.274 18 C CA 2.564 61.661 59.018 0.132 0.000 1.713 18 C CB -0.038 27.942 27.740 0.400 0.000 2.039 18 C HN 0.101 8.620 8.230 0.492 0.005 0.484 19 K N 0.647 120.983 120.400 -0.107 0.000 2.283 19 K HA -0.264 3.919 4.320 -0.228 0.000 0.202 19 K C 1.326 177.786 176.600 -0.233 0.000 1.048 19 K CA 2.838 59.020 56.287 -0.176 0.000 0.948 19 K CB -0.347 32.092 32.500 -0.101 0.000 0.742 19 K HN -0.572 7.621 8.250 0.010 0.063 0.458 20 E N -0.824 119.224 120.200 -0.255 0.000 2.014 20 E HA -0.249 3.973 4.350 -0.213 0.000 0.190 20 E C 2.530 178.831 176.600 -0.497 0.000 0.980 20 E CA 3.068 59.290 56.400 -0.297 0.000 0.807 20 E CB 0.212 29.760 29.700 -0.253 0.000 0.770 20 E HN -0.124 7.964 8.360 -0.208 0.147 0.451 21 V N -7.103 112.361 119.914 -0.750 0.000 2.828 21 V HA -0.200 3.052 4.120 -1.447 0.000 0.260 21 V C 0.354 175.646 176.094 -1.338 0.000 1.101 21 V CA 2.518 64.065 62.300 -1.255 0.000 1.123 21 V CB 0.272 31.378 31.823 -1.195 0.000 0.704 21 V HN -0.595 7.150 8.190 -0.741 0.000 0.493 22 T N -7.611 106.404 114.554 -0.898 0.000 3.174 22 T HA 0.179 3.544 4.350 -1.643 0.000 0.269 22 T C 0.962 175.451 174.700 -0.352 0.000 1.017 22 T CA -1.772 59.766 62.100 -0.936 0.000 0.899 22 T CB 0.333 68.689 68.868 -0.854 0.000 1.077 22 T HN -0.749 6.928 8.240 -0.685 0.151 0.552 23 K N 2.149 122.386 120.400 -0.272 0.000 2.097 23 K HA -0.217 4.063 4.320 -0.128 -0.037 0.206 23 K C 0.446 177.034 176.600 -0.020 0.000 1.049 23 K CA 2.646 58.856 56.287 -0.128 0.000 0.933 23 K CB -0.541 31.883 32.500 -0.126 0.000 0.717 23 K HN 0.054 7.883 8.250 -0.394 0.185 0.442 24 N N -1.568 117.171 118.700 0.066 0.000 2.714 24 N HA 0.104 4.857 4.740 0.022 0.000 0.298 24 N C -1.097 174.473 175.510 0.101 0.000 1.298 24 N CA -0.493 52.600 53.050 0.072 0.000 1.007 24 N CB -0.929 37.581 38.487 0.038 0.000 1.318 24 N HN 0.052 8.460 8.380 0.065 0.011 0.516 25 Y N 0.159 120.385 120.300 -0.124 0.000 2.650 25 Y HA 0.097 4.590 4.550 -0.096 0.000 0.331 25 Y C -0.383 175.484 175.900 -0.055 0.000 1.082 25 Y CA -0.887 57.149 58.100 -0.108 0.000 1.171 25 Y CB 2.497 40.850 38.460 -0.178 0.000 1.326 25 Y HN -0.750 7.560 8.280 0.188 0.083 0.513 26 R N 0.265 120.845 120.500 0.132 0.000 2.387 26 R HA 0.141 4.501 4.340 0.034 0.000 0.314 26 R C 0.200 176.550 176.300 0.082 0.000 0.958 26 R CA -0.795 55.345 56.100 0.065 0.000 0.846 26 R CB 0.660 30.968 30.300 0.014 0.000 1.147 26 R HN 0.240 8.617 8.270 0.178 0.000 0.447 27 G N 4.095 112.910 108.800 0.024 0.000 2.198 27 G HA2 -0.198 3.746 3.960 -0.027 0.000 0.257 27 G HA3 -0.198 3.754 3.960 -0.014 0.000 0.257 27 G C -0.380 174.515 174.900 -0.008 0.000 1.042 27 G CA -0.216 44.881 45.100 -0.005 0.000 0.791 27 G HN 0.393 8.688 8.290 0.007 0.000 0.502 28 V N -0.190 119.716 119.914 -0.013 0.000 2.257 28 V HA 0.031 4.082 4.120 -0.115 0.000 0.269 28 V C -1.055 174.950 176.094 -0.147 0.000 1.040 28 V CA -0.529 61.717 62.300 -0.090 0.000 0.813 28 V CB -0.064 31.699 31.823 -0.100 0.000 1.065 28 V HN -0.333 7.838 8.190 0.002 0.021 0.457 29 K N 7.979 128.275 120.400 -0.173 0.000 2.540 29 K HA 0.265 4.491 4.320 -0.157 0.000 0.218 29 K C -1.030 175.427 176.600 -0.238 0.000 1.017 29 K CA -1.340 54.845 56.287 -0.171 0.000 1.029 29 K CB 0.569 32.996 32.500 -0.121 0.000 1.348 29 K HN 0.272 8.416 8.250 -0.177 0.000 0.508 30 I N 7.465 127.861 120.570 -0.291 0.000 2.906 30 I HA -0.144 3.728 4.170 -0.498 0.000 0.312 30 I C 0.395 176.339 176.117 -0.290 0.000 1.169 30 I CA 0.236 61.312 61.300 -0.375 0.000 2.267 30 I CB -2.140 35.645 38.000 -0.358 0.000 1.624 30 I HN 0.670 8.721 8.210 -0.264 0.000 1.067 31 T N 4.985 119.399 114.554 -0.234 0.000 2.896 31 T HA -0.174 4.095 4.350 -0.135 0.000 0.263 31 T C -0.457 174.152 174.700 -0.153 0.000 1.050 31 T CA 1.969 63.976 62.100 -0.156 0.000 1.140 31 T CB 0.571 69.377 68.868 -0.104 0.000 0.877 31 T HN 0.403 8.459 8.240 -0.240 0.040 0.457 32 N N -1.079 117.523 118.700 -0.164 0.000 2.571 32 N HA 0.080 4.776 4.740 -0.073 0.000 0.273 32 N C -1.458 174.040 175.510 -0.019 0.000 1.340 32 N CA -1.361 51.645 53.050 -0.072 0.000 0.789 32 N CB 1.701 40.208 38.487 0.032 0.000 1.514 32 N HN -0.741 7.525 8.380 -0.189 0.000 0.499 33 F N -3.556 116.551 119.950 0.260 0.000 2.664 33 F HA 0.191 5.150 4.527 0.720 0.000 0.303 33 F C 0.277 176.235 175.800 0.263 0.000 1.092 33 F CA 0.072 58.260 58.000 0.313 0.000 1.305 33 F CB 0.520 39.535 39.000 0.024 0.000 1.054 33 F HN 0.327 8.806 8.300 0.298 0.000 0.565 34 T N -4.725 110.053 114.554 0.374 0.000 3.156 34 T HA 0.067 4.575 4.350 0.264 0.000 0.236 34 T C 1.157 176.015 174.700 0.265 0.000 0.978 34 T CA 2.215 64.478 62.100 0.271 0.000 1.240 34 T CB 0.147 69.121 68.868 0.176 0.000 0.951 34 T HN -0.298 8.048 8.240 0.300 0.074 0.420 35 T N 1.310 115.974 114.554 0.184 0.000 2.814 35 T HA -0.034 4.398 4.350 0.136 0.000 0.254 35 T C 2.075 176.827 174.700 0.086 0.000 1.037 35 T CA 3.740 65.913 62.100 0.123 0.000 1.143 35 T CB -0.628 68.276 68.868 0.061 0.000 0.866 35 T HN -0.401 7.933 8.240 0.156 0.000 0.431 36 S N 2.637 118.333 115.700 -0.006 0.000 2.421 36 S HA -0.378 3.958 4.470 -0.223 0.000 0.239 36 S C 1.051 175.433 174.600 -0.363 0.000 1.054 36 S CA 4.079 62.124 58.200 -0.258 0.000 1.035 36 S CB -0.034 62.886 63.200 -0.466 0.000 0.840 36 S HN 0.169 8.848 8.310 0.020 -0.357 0.475 37 W N -5.681 115.617 121.300 -0.003 0.000 2.915 37 W HA 0.196 4.854 4.660 -0.004 0.000 0.276 37 W C 1.165 177.807 176.519 0.205 0.000 1.215 37 W CA 0.299 57.672 57.345 0.048 0.000 1.514 37 W CB 0.032 29.476 29.460 -0.028 0.000 1.017 37 W HN -0.303 8.052 8.180 0.355 0.038 0.598 38 R N 1.081 121.793 120.500 0.354 0.000 2.159 38 R HA -0.572 3.947 4.340 0.297 0.000 0.252 38 R C 0.805 177.247 176.300 0.236 0.000 1.144 38 R CA 3.148 59.409 56.100 0.267 0.000 0.961 38 R CB -0.344 30.060 30.300 0.173 0.000 0.877 38 R HN -0.578 7.743 8.270 0.317 0.140 0.444 39 N N -3.650 115.158 118.700 0.180 0.000 2.109 39 N HA -0.107 4.708 4.740 0.125 0.000 0.188 39 N C 0.233 175.862 175.510 0.198 0.000 1.034 39 N CA 1.112 54.247 53.050 0.141 0.000 0.846 39 N CB 0.626 39.156 38.487 0.072 0.000 1.010 39 N HN -0.793 7.673 8.380 0.146 0.001 0.425 40 G N -2.400 106.560 108.800 0.267 0.000 2.189 40 G HA2 -0.245 4.204 3.960 0.733 0.000 0.113 40 G HA3 -0.245 3.906 3.960 0.318 0.000 0.113 40 G C -0.893 174.185 174.900 0.296 0.000 1.038 40 G CA -0.228 45.113 45.100 0.401 0.000 0.704 40 G HN -0.198 8.221 8.290 0.215 0.000 0.490 41 L N -0.310 121.000 121.223 0.145 0.000 2.062 41 L HA -0.200 4.249 4.340 0.181 0.000 0.202 41 L C 1.119 178.069 176.870 0.134 0.000 1.079 41 L CA 3.188 58.101 54.840 0.122 0.000 0.755 41 L CB -0.036 42.020 42.059 -0.005 0.000 0.913 41 L HN -0.894 7.553 8.230 0.076 -0.171 0.445 42 S N -1.246 114.313 115.700 -0.235 0.000 2.402 42 S HA -0.350 3.906 4.470 -0.357 0.000 0.233 42 S C 1.841 176.449 174.600 0.013 0.000 1.030 42 S CA 3.792 61.713 58.200 -0.464 0.000 1.003 42 S CB -0.752 61.502 63.200 -1.577 0.000 0.813 42 S HN -0.084 7.985 8.310 -0.402 0.000 0.477 43 F N -0.265 119.904 119.950 0.364 0.000 2.134 43 F HA -0.160 4.838 4.527 0.785 0.000 0.299 43 F C 1.579 177.678 175.800 0.498 0.000 1.097 43 F CA 3.704 62.068 58.000 0.606 0.000 1.264 43 F CB -0.472 38.858 39.000 0.550 0.000 1.001 43 F HN -0.060 8.369 8.300 0.250 0.021 0.479 44 C N -1.066 118.552 119.300 0.529 0.000 2.467 44 C HA -0.372 4.280 4.460 0.320 0.000 0.279 44 C C 1.241 176.391 174.990 0.267 0.000 1.347 44 C CA 4.051 63.320 59.018 0.418 0.000 1.748 44 C CB -0.316 27.724 27.740 0.499 0.000 1.977 44 C HN -0.386 8.057 8.230 0.505 0.090 0.501 45 A N 1.096 123.939 122.820 0.039 0.000 1.877 45 A HA -0.337 3.357 4.320 -1.044 0.000 0.216 45 A C 1.443 178.858 177.584 -0.283 0.000 1.186 45 A CA 3.319 55.033 52.037 -0.537 0.000 0.620 45 A CB -0.725 17.872 19.000 -0.673 0.000 0.822 45 A HN 0.360 8.565 8.150 0.216 0.074 0.443 46 I N -1.479 119.073 120.570 -0.031 0.000 2.099 46 I HA -0.538 3.524 4.170 -0.180 0.000 0.239 46 I C 1.733 178.086 176.117 0.393 0.000 1.066 46 I CA 4.292 65.681 61.300 0.150 0.000 1.324 46 I CB -0.050 38.263 38.000 0.521 0.000 1.037 46 I HN -0.236 8.022 8.210 0.079 0.000 0.401 47 L N -2.104 119.416 121.223 0.495 0.000 2.189 47 L HA -0.439 4.228 4.340 0.546 0.000 0.214 47 L C 1.396 178.425 176.870 0.266 0.000 1.097 47 L CA 2.945 57.980 54.840 0.325 0.000 0.764 47 L CB -0.497 41.434 42.059 -0.212 0.000 0.900 47 L HN -0.735 7.839 8.230 0.574 0.000 0.436 48 H N -1.873 117.280 119.070 0.138 0.000 2.462 48 H HA -0.200 4.578 4.556 0.094 -0.165 0.292 48 H C 0.992 176.396 175.328 0.125 0.000 1.049 48 H CA 3.085 59.198 56.048 0.108 0.000 1.334 48 H CB 0.134 29.927 29.762 0.051 0.000 1.404 48 H HN -0.404 7.918 8.280 0.293 0.134 0.544 49 H N -0.734 118.413 119.070 0.128 0.000 2.290 49 H HA -0.226 4.402 4.556 0.121 0.000 0.298 49 H C 1.558 176.696 175.328 -0.318 0.000 1.087 49 H CA 2.882 58.851 56.048 -0.131 0.000 1.291 49 H CB 0.159 29.585 29.762 -0.560 0.000 1.369 49 H HN -0.416 7.891 8.280 0.291 0.147 0.492 50 F N -3.194 116.693 119.950 -0.106 0.000 2.118 50 F HA -0.113 4.268 4.527 -0.243 0.000 0.293 50 F C 0.458 176.194 175.800 -0.107 0.000 1.102 50 F CA 2.964 60.864 58.000 -0.167 0.000 1.247 50 F CB 0.731 39.626 39.000 -0.175 0.000 1.017 50 F HN -0.781 7.509 8.300 -0.016 0.000 0.475 51 R N -2.805 117.776 120.500 0.134 0.000 2.443 51 R HA 0.465 4.793 4.340 -0.021 0.000 0.287 51 R C -1.871 174.350 176.300 -0.131 0.000 1.425 51 R CA -2.671 53.437 56.100 0.013 0.000 1.300 51 R CB 0.045 30.388 30.300 0.072 0.000 1.129 51 R HN -0.461 7.946 8.270 0.229 0.000 0.577 52 P HA -0.027 3.641 4.420 -1.304 -0.030 0.234 52 P C -1.497 175.600 177.300 -0.338 0.000 1.167 52 P CA 0.908 63.516 63.100 -0.820 0.000 0.763 52 P CB 0.269 31.386 31.700 -0.972 0.000 0.835 53 D N -4.200 116.107 120.400 -0.155 0.000 2.388 53 D HA 0.066 4.681 4.640 -0.042 0.000 0.221 53 D C -0.362 175.926 176.300 -0.020 0.000 1.133 53 D CA 0.775 54.740 54.000 -0.059 0.000 0.831 53 D CB -0.714 40.062 40.800 -0.040 0.000 0.962 53 D HN -0.230 7.969 8.370 -0.141 0.086 0.502 54 L N -2.210 119.002 121.223 -0.019 0.000 2.388 54 L HA 0.068 4.411 4.340 0.005 0.000 0.209 54 L C -0.185 176.698 176.870 0.023 0.000 1.061 54 L CA 1.185 56.026 54.840 0.002 0.000 0.834 54 L CB 1.376 43.431 42.059 -0.007 0.000 1.029 54 L HN -0.699 7.415 8.230 -0.049 0.087 0.473 55 I N -4.859 115.749 120.570 0.063 0.000 3.436 55 I HA 0.080 4.293 4.170 0.072 0.000 0.296 55 I C -0.692 175.519 176.117 0.158 0.000 1.143 55 I CA -1.437 59.929 61.300 0.111 0.000 1.009 55 I CB 2.506 40.603 38.000 0.161 0.000 1.301 55 I HN -0.775 7.471 8.210 0.060 0.000 0.503 56 D N 0.126 120.620 120.400 0.157 0.000 2.559 56 D HA 0.182 4.907 4.640 0.142 0.000 0.234 56 D C 0.304 176.699 176.300 0.158 0.000 1.226 56 D CA 0.100 54.182 54.000 0.137 0.000 0.830 56 D CB 0.520 41.362 40.800 0.069 0.000 1.028 56 D HN 0.387 8.841 8.370 0.139 0.000 0.492 57 Y N 1.778 122.149 120.300 0.118 0.000 2.365 57 Y HA -0.501 4.069 4.550 0.032 0.000 0.287 57 Y C 1.061 176.930 175.900 -0.052 0.000 1.162 57 Y CA 3.500 61.622 58.100 0.037 0.000 1.260 57 Y CB -0.041 38.438 38.460 0.031 0.000 0.976 57 Y HN 0.369 8.818 8.280 0.412 0.079 0.548 58 K N -3.180 117.323 120.400 0.172 0.000 2.147 58 K HA -0.368 3.985 4.320 0.055 0.000 0.205 58 K C 0.699 177.289 176.600 -0.017 0.000 1.049 58 K CA 2.348 58.682 56.287 0.078 0.000 0.936 58 K CB -0.268 32.307 32.500 0.125 0.000 0.722 58 K HN 0.060 8.407 8.250 0.264 0.061 0.446 59 S N -3.504 112.177 115.700 -0.031 0.000 2.809 59 S HA 0.114 4.542 4.470 -0.071 0.000 0.248 59 S C -0.968 173.576 174.600 -0.094 0.000 1.071 59 S CA -0.595 57.570 58.200 -0.058 0.000 1.059 59 S CB 0.290 63.477 63.200 -0.023 0.000 0.923 59 S HN -0.193 7.982 8.310 0.004 0.137 0.516 60 L N 0.290 121.404 121.223 -0.181 0.000 2.569 60 L HA 0.128 4.398 4.340 -0.116 0.000 0.247 60 L C -0.970 175.765 176.870 -0.223 0.000 1.135 60 L CA -0.228 54.490 54.840 -0.203 0.000 0.812 60 L CB 1.327 43.217 42.059 -0.283 0.000 1.431 60 L HN -0.801 7.180 8.230 -0.245 0.102 0.499 61 N N -3.308 115.282 118.700 -0.183 0.000 3.265 61 N HA 0.246 4.876 4.740 -0.183 0.000 0.235 61 N C -2.059 173.394 175.510 -0.095 0.000 1.343 61 N CA -0.602 52.362 53.050 -0.144 0.000 0.904 61 N CB 2.382 40.811 38.487 -0.096 0.000 1.492 61 N HN -0.046 8.242 8.380 -0.153 0.000 0.504 62 P HA 0.033 4.435 4.420 -0.030 0.000 0.239 62 P C -1.324 175.965 177.300 -0.020 0.000 1.184 62 P CA 1.064 64.140 63.100 -0.040 0.000 0.760 62 P CB 0.456 32.131 31.700 -0.042 0.000 0.884 63 Q N -4.530 115.255 119.800 -0.025 0.000 2.451 63 Q HA -0.131 4.205 4.340 -0.007 0.000 0.206 63 Q C 0.003 176.003 176.000 -0.000 0.000 0.947 63 Q CA 0.013 55.809 55.803 -0.012 0.000 0.937 63 Q CB -0.944 27.783 28.738 -0.018 0.000 1.025 63 Q HN -0.094 8.038 8.270 -0.041 0.114 0.511 64 D N 0.304 120.705 120.400 0.002 0.000 2.440 64 D HA 0.258 4.909 4.640 0.019 0.000 0.239 64 D C -1.263 175.061 176.300 0.039 0.000 1.084 64 D CA -0.247 53.764 54.000 0.017 0.000 0.843 64 D CB 1.481 42.286 40.800 0.010 0.000 1.097 64 D HN -0.641 7.658 8.370 -0.009 0.066 0.531 65 I N 2.342 122.943 120.570 0.051 0.000 2.729 65 I HA -0.086 4.241 4.170 0.094 -0.101 0.256 65 I C 1.120 177.290 176.117 0.090 0.000 1.115 65 I CA 1.616 62.964 61.300 0.079 0.000 1.446 65 I CB 1.347 39.394 38.000 0.079 0.000 1.176 65 I HN 0.314 8.550 8.210 0.043 0.000 0.446 66 K N 0.322 120.765 120.400 0.072 0.000 1.984 66 K HA -0.330 4.152 4.320 0.099 -0.103 0.209 66 K C 1.802 178.440 176.600 0.063 0.000 1.046 66 K CA 3.643 59.976 56.287 0.077 0.000 0.934 66 K CB -0.340 32.197 32.500 0.062 0.000 0.717 66 K HN 0.058 8.344 8.250 0.060 0.000 0.438 67 E N -0.414 119.813 120.200 0.046 0.000 2.013 67 E HA -0.462 3.909 4.350 0.035 0.000 0.202 67 E C 1.902 178.517 176.600 0.024 0.000 1.018 67 E CA 3.935 60.355 56.400 0.034 0.000 0.834 67 E CB -0.807 28.909 29.700 0.027 0.000 0.770 67 E HN 0.451 8.837 8.360 0.044 0.000 0.459 68 N N -3.070 115.652 118.700 0.037 0.000 2.139 68 N HA -0.397 4.380 4.740 0.061 0.000 0.199 68 N C 2.080 177.604 175.510 0.022 0.000 1.003 68 N CA 3.157 56.242 53.050 0.058 0.000 0.892 68 N CB -0.752 37.788 38.487 0.089 0.000 1.039 68 N HN 0.379 8.782 8.380 0.038 0.000 0.461 69 N N 0.133 118.818 118.700 -0.025 0.000 2.109 69 N HA -0.342 4.183 4.740 -0.358 0.000 0.188 69 N C 1.324 176.489 175.510 -0.575 0.000 1.034 69 N CA 3.423 56.300 53.050 -0.289 0.000 0.846 69 N CB 0.228 38.694 38.487 -0.034 0.000 1.010 69 N HN -0.713 7.589 8.380 0.033 0.097 0.425 70 K N 1.398 121.716 120.400 -0.137 0.000 2.044 70 K HA -0.396 4.051 4.320 0.212 0.000 0.210 70 K C 2.113 178.685 176.600 -0.047 0.000 1.049 70 K CA 2.759 59.054 56.287 0.013 0.000 0.927 70 K CB -0.383 32.162 32.500 0.074 0.000 0.713 70 K HN 0.318 8.393 8.250 -0.021 0.163 0.443 71 K N -2.163 118.208 120.400 -0.049 0.000 2.044 71 K HA -0.372 3.951 4.320 0.004 0.000 0.210 71 K C 2.208 178.774 176.600 -0.057 0.000 1.049 71 K CA 3.406 59.681 56.287 -0.021 0.000 0.927 71 K CB -0.363 32.145 32.500 0.014 0.000 0.713 71 K HN 0.211 8.330 8.250 -0.037 0.109 0.443 72 A N -0.412 122.332 122.820 -0.128 0.000 1.828 72 A HA -0.227 3.983 4.320 -0.182 0.000 0.215 72 A C 2.231 179.856 177.584 0.069 0.000 1.203 72 A CA 2.861 54.845 52.037 -0.089 0.000 0.614 72 A CB -0.848 18.175 19.000 0.039 0.000 0.844 72 A HN -0.768 7.192 8.150 -0.177 0.084 0.445 73 Y N -3.037 117.389 120.300 0.211 0.000 2.219 73 Y HA -0.304 4.447 4.550 0.336 0.000 0.283 73 Y C 3.244 179.218 175.900 0.123 0.000 1.191 73 Y CA 0.864 59.073 58.100 0.182 0.000 1.199 73 Y CB -1.762 36.709 38.460 0.018 0.000 0.972 73 Y HN -0.326 7.467 8.280 -0.812 0.000 0.527 74 D N -1.783 118.723 120.400 0.176 0.000 2.117 74 D HA -0.223 4.485 4.640 0.114 0.000 0.198 74 D C 1.447 177.783 176.300 0.059 0.000 0.982 74 D CA 3.195 57.255 54.000 0.100 0.000 0.828 74 D CB -0.545 40.289 40.800 0.057 0.000 0.967 74 D HN -0.258 8.059 8.370 0.116 0.122 0.464 75 G N -2.347 106.447 108.800 -0.010 0.000 2.404 75 G HA2 -0.145 3.795 3.960 -0.033 0.000 0.213 75 G HA3 -0.145 3.701 3.960 -0.191 0.000 0.213 75 G C 2.199 177.075 174.900 -0.040 0.000 1.189 75 G CA 1.015 46.066 45.100 -0.082 0.000 0.796 75 G HN -0.221 7.948 8.290 -0.036 0.099 0.532 76 F N 2.969 122.985 119.950 0.110 0.000 2.065 76 F HA -0.374 4.146 4.527 -0.011 0.000 0.298 76 F C 2.096 177.902 175.800 0.011 0.000 1.112 76 F CA 2.806 60.840 58.000 0.057 0.000 1.212 76 F CB -0.683 38.404 39.000 0.145 0.000 0.975 76 F HN 0.186 8.372 8.300 -0.190 0.000 0.476 77 A N -4.208 118.781 122.820 0.282 0.000 2.216 77 A HA -0.195 4.351 4.320 0.140 -0.142 0.214 77 A C 1.015 178.650 177.584 0.085 0.000 1.160 77 A CA 1.502 53.635 52.037 0.161 0.000 0.725 77 A CB -1.273 17.821 19.000 0.157 0.000 0.784 77 A HN -0.293 8.074 8.150 0.361 0.000 0.472 78 S N -1.385 114.357 115.700 0.071 0.000 2.387 78 S HA -0.179 4.315 4.470 0.041 0.000 0.226 78 S C 1.309 175.924 174.600 0.024 0.000 1.026 78 S CA 2.454 60.678 58.200 0.039 0.000 0.972 78 S CB 0.198 63.415 63.200 0.028 0.000 0.814 78 S HN -0.264 7.865 8.310 0.089 0.234 0.477 79 I N -5.746 114.823 120.570 -0.002 0.000 2.876 79 I HA 0.195 4.378 4.170 0.021 0.000 0.264 79 I C 0.761 176.880 176.117 0.004 0.000 1.204 79 I CA 0.149 61.440 61.300 -0.016 0.000 1.485 79 I CB 0.978 38.903 38.000 -0.125 0.000 1.103 79 I HN -0.680 7.526 8.210 -0.007 0.000 0.446 80 G N -0.353 108.443 108.800 -0.006 0.000 2.207 80 G HA2 -0.201 3.775 3.960 0.026 0.000 0.193 80 G HA3 -0.201 3.781 3.960 0.036 0.000 0.193 80 G C -1.145 173.761 174.900 0.011 0.000 1.050 80 G CA -0.404 44.707 45.100 0.019 0.000 0.780 80 G HN -0.695 7.466 8.290 -0.006 0.125 0.504 81 I N 2.207 122.781 120.570 0.007 0.000 2.282 81 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 81 I C -0.089 176.098 176.117 0.117 0.000 1.090 81 I CA -1.136 60.182 61.300 0.029 0.000 1.231 81 I CB -0.428 37.567 38.000 -0.008 0.000 1.434 81 I HN -0.571 7.650 8.210 0.018 0.000 0.487 82 S N 7.637 123.385 115.700 0.079 0.000 2.599 82 S HA -0.194 4.297 4.470 0.036 0.000 0.303 82 S C -0.581 174.072 174.600 0.089 0.000 1.267 82 S CA 1.230 59.466 58.200 0.060 0.000 1.055 82 S CB 0.684 63.899 63.200 0.025 0.000 0.790 82 S HN 0.272 8.611 8.310 0.049 0.000 0.500 83 R N 2.525 122.998 120.500 -0.046 0.000 2.265 83 R HA 0.057 4.173 4.340 -0.374 0.000 0.314 83 R C -1.521 174.539 176.300 -0.399 0.000 1.053 83 R CA -0.442 55.482 56.100 -0.294 0.000 0.931 83 R CB 0.162 30.270 30.300 -0.321 0.000 1.024 83 R HN 0.405 8.648 8.270 -0.046 0.000 0.457 84 L N 1.106 121.930 121.223 -0.666 0.000 2.526 84 L HA 0.031 4.200 4.340 -0.285 0.000 0.210 84 L C -0.448 176.121 176.870 -0.503 0.000 1.048 84 L CA 0.359 54.938 54.840 -0.435 0.000 0.852 84 L CB 0.699 42.621 42.059 -0.227 0.000 1.128 84 L HN 0.306 7.804 8.230 -1.221 0.000 0.482 85 L N -1.049 119.696 121.223 -0.797 0.000 2.360 85 L HA 0.024 4.161 4.340 -0.338 0.000 0.271 85 L C -0.766 175.626 176.870 -0.797 0.000 1.057 85 L CA -0.684 53.811 54.840 -0.575 0.000 0.803 85 L CB 1.431 43.291 42.059 -0.330 0.000 1.207 85 L HN -0.521 6.948 8.230 -1.269 0.000 0.445 86 E N 2.281 122.256 120.200 -0.375 0.000 2.207 86 E HA 0.463 4.537 4.350 -0.460 0.000 0.270 86 E C -1.334 175.306 176.600 0.068 0.000 0.927 86 E CA -3.642 52.609 56.400 -0.249 0.000 0.799 86 E CB 0.702 30.320 29.700 -0.138 0.000 1.172 86 E HN 0.244 8.478 8.360 -0.210 0.000 0.404 87 P HA -0.034 4.579 4.420 0.322 0.000 0.216 87 P C 1.002 178.386 177.300 0.140 0.000 1.153 87 P CA 2.370 65.635 63.100 0.275 0.000 0.844 87 P CB 0.421 32.274 31.700 0.255 0.000 0.787 88 S N -0.334 115.421 115.700 0.090 0.000 2.348 88 S HA -0.300 4.207 4.470 0.063 0.000 0.221 88 S C 1.522 176.155 174.600 0.055 0.000 1.033 88 S CA 3.541 61.777 58.200 0.060 0.000 1.010 88 S CB -0.998 62.224 63.200 0.037 0.000 0.891 88 S HN -0.215 8.144 8.310 0.082 0.000 0.442 89 D N 2.365 122.790 120.400 0.042 0.000 2.204 89 D HA -0.345 4.311 4.640 0.027 0.000 0.189 89 D C 2.174 178.510 176.300 0.061 0.000 1.006 89 D CA 3.107 57.129 54.000 0.037 0.000 0.855 89 D CB -0.477 40.335 40.800 0.019 0.000 0.946 89 D HN -0.007 8.381 8.370 0.029 0.000 0.448 90 M N -3.430 116.224 119.600 0.091 0.000 2.116 90 M HA -0.436 4.113 4.480 0.114 0.000 0.255 90 M C 1.939 178.291 176.300 0.087 0.000 1.075 90 M CA 2.812 58.179 55.300 0.112 0.000 1.087 90 M CB -0.594 32.099 32.600 0.156 0.000 1.340 90 M HN -0.722 7.629 8.290 0.101 0.000 0.402 91 V N -4.302 115.657 119.914 0.074 0.000 2.407 91 V HA -0.241 3.914 4.120 0.059 0.000 0.245 91 V C 1.758 177.879 176.094 0.046 0.000 1.041 91 V CA 1.442 63.777 62.300 0.058 0.000 1.040 91 V CB -0.201 31.653 31.823 0.052 0.000 0.671 91 V HN -0.124 7.986 8.190 0.077 0.126 0.455 92 L N -2.733 118.514 121.223 0.041 0.000 2.189 92 L HA -0.345 4.012 4.340 0.028 0.000 0.214 92 L C 0.579 177.468 176.870 0.032 0.000 1.097 92 L CA 2.467 57.326 54.840 0.032 0.000 0.764 92 L CB -0.134 41.940 42.059 0.026 0.000 0.900 92 L HN -0.281 7.794 8.230 0.045 0.181 0.436 93 L N -7.364 113.883 121.223 0.040 0.000 2.171 93 L HA 0.410 4.770 4.340 0.034 0.000 0.253 93 L C -1.249 175.650 176.870 0.048 0.000 1.054 93 L CA -1.718 53.146 54.840 0.040 0.000 0.927 93 L CB 0.743 42.827 42.059 0.041 0.000 1.513 93 L HN -0.468 7.754 8.230 0.047 0.036 0.471 94 A N -2.841 120.007 122.820 0.047 0.000 1.941 94 A HA 0.067 4.417 4.320 0.050 0.000 0.214 94 A C 0.291 177.914 177.584 0.064 0.000 1.368 94 A CA 1.482 53.550 52.037 0.050 0.000 0.651 94 A CB 0.789 19.813 19.000 0.041 0.000 1.064 94 A HN 0.045 8.221 8.150 0.043 0.000 0.492 95 I N -0.675 119.933 120.570 0.064 0.000 2.354 95 I HA 0.236 4.462 4.170 0.092 0.000 0.292 95 I C -1.778 174.389 176.117 0.084 0.000 0.989 95 I CA -3.664 57.684 61.300 0.079 0.000 1.188 95 I CB -1.223 36.819 38.000 0.070 0.000 1.342 95 I HN -0.264 7.979 8.210 0.054 0.000 0.457 96 P HA 0.084 4.558 4.420 0.090 0.000 0.282 96 P C -1.607 175.746 177.300 0.089 0.000 1.286 96 P CA -0.796 62.368 63.100 0.108 0.000 0.777 96 P CB 0.688 32.483 31.700 0.158 0.000 1.184 97 D N -0.092 120.352 120.400 0.072 0.000 2.380 97 D HA 0.112 4.782 4.640 0.050 0.000 0.230 97 D C 0.459 176.788 176.300 0.049 0.000 1.154 97 D CA -0.461 53.569 54.000 0.051 0.000 0.859 97 D CB 0.119 40.937 40.800 0.029 0.000 1.045 97 D HN 0.126 8.539 8.370 0.072 0.000 0.495 98 K N 6.173 126.607 120.400 0.056 0.000 2.089 98 K HA -0.417 3.946 4.320 0.072 0.000 0.210 98 K C 1.545 178.135 176.600 -0.016 0.000 1.048 98 K CA 3.500 59.815 56.287 0.046 0.000 0.926 98 K CB 0.105 32.645 32.500 0.067 0.000 0.714 98 K HN 0.341 8.629 8.250 0.062 0.000 0.448 99 L N -3.234 117.985 121.223 -0.006 0.000 2.017 99 L HA -0.241 4.081 4.340 -0.031 0.000 0.208 99 L C 1.741 178.596 176.870 -0.024 0.000 1.073 99 L CA 3.442 58.271 54.840 -0.018 0.000 0.745 99 L CB -1.521 40.536 42.059 -0.003 0.000 0.894 99 L HN -0.108 8.123 8.230 0.011 0.006 0.432 100 T N 1.057 115.606 114.554 -0.009 0.000 2.614 100 T HA -0.358 3.988 4.350 -0.007 0.000 0.263 100 T C 2.365 177.064 174.700 -0.001 0.000 1.055 100 T CA 4.124 66.221 62.100 -0.006 0.000 1.162 100 T CB -0.479 68.387 68.868 -0.004 0.000 0.863 100 T HN -0.397 7.774 8.240 0.001 0.069 0.414 101 V N 1.786 121.705 119.914 0.009 0.000 2.222 101 V HA -0.647 3.555 4.120 0.136 0.000 0.252 101 V C 1.811 177.816 176.094 -0.149 0.000 1.060 101 V CA 4.733 67.041 62.300 0.013 0.000 1.027 101 V CB -0.559 31.265 31.823 0.002 0.000 0.644 101 V HN 0.215 8.418 8.190 0.022 0.000 0.448 102 M N -2.041 117.378 119.600 -0.303 0.000 2.103 102 M HA -0.550 3.408 4.480 -0.870 0.000 0.255 102 M C 2.184 178.245 176.300 -0.399 0.000 1.074 102 M CA 4.020 58.975 55.300 -0.575 0.000 1.090 102 M CB -0.431 31.843 32.600 -0.544 0.000 1.325 102 M HN -0.231 7.922 8.290 -0.229 0.000 0.403 103 T N 1.060 115.556 114.554 -0.096 0.000 2.635 103 T HA -0.436 4.042 4.350 0.214 0.000 0.267 103 T C 1.943 176.675 174.700 0.053 0.000 1.040 103 T CA 4.343 66.481 62.100 0.062 0.000 1.156 103 T CB -0.469 68.427 68.868 0.048 0.000 0.863 103 T HN -0.505 7.607 8.240 -0.084 0.077 0.430 104 Y N 2.875 123.113 120.300 -0.102 0.000 2.128 104 Y HA -0.405 4.093 4.550 -0.087 0.000 0.284 104 Y C 1.724 177.542 175.900 -0.138 0.000 1.154 104 Y CA 2.712 60.754 58.100 -0.096 0.000 1.149 104 Y CB -0.387 38.038 38.460 -0.059 0.000 0.976 104 Y HN -0.548 7.808 8.280 0.127 0.000 0.505 105 L N -1.703 119.329 121.223 -0.317 0.000 1.971 105 L HA -0.626 3.408 4.340 -0.511 0.000 0.215 105 L C 1.988 178.579 176.870 -0.465 0.000 1.072 105 L CA 3.637 58.173 54.840 -0.507 0.000 0.758 105 L CB -0.412 41.238 42.059 -0.681 0.000 0.889 105 L HN 0.034 8.142 8.230 -0.203 0.000 0.433 106 Y N -3.460 116.633 120.300 -0.345 0.000 2.132 106 Y HA -0.577 3.763 4.550 -0.350 0.000 0.280 106 Y C 2.486 178.185 175.900 -0.335 0.000 1.193 106 Y CA 3.329 61.237 58.100 -0.321 0.000 1.157 106 Y CB -1.338 36.980 38.460 -0.238 0.000 0.966 106 Y HN 0.058 8.013 8.280 -0.541 0.000 0.511 107 Q N -2.143 117.564 119.800 -0.154 0.000 1.985 107 Q HA -0.400 3.863 4.340 -0.128 0.000 0.207 107 Q C 2.432 178.253 176.000 -0.298 0.000 0.996 107 Q CA 3.341 59.025 55.803 -0.199 0.000 0.851 107 Q CB -0.997 27.630 28.738 -0.186 0.000 0.921 107 Q HN -0.577 7.516 8.270 -0.135 0.096 0.418 108 I N -0.087 120.203 120.570 -0.467 0.000 2.091 108 I HA -0.541 3.353 4.170 -0.460 0.000 0.239 108 I C 1.857 177.755 176.117 -0.364 0.000 1.061 108 I CA 4.097 65.122 61.300 -0.458 0.000 1.317 108 I CB -0.769 36.890 38.000 -0.568 0.000 1.031 108 I HN -0.732 7.123 8.210 -0.591 0.000 0.401 109 R N -0.617 119.482 120.500 -0.669 0.000 2.139 109 R HA -0.460 2.759 4.340 -1.869 0.000 0.243 109 R C 2.208 178.217 176.300 -0.485 0.000 1.145 109 R CA 3.422 58.817 56.100 -1.176 0.000 0.976 109 R CB -0.154 29.317 30.300 -1.383 0.000 0.866 109 R HN -0.327 7.560 8.270 -0.638 0.000 0.449 110 A N -1.221 121.420 122.820 -0.298 0.000 1.872 110 A HA -0.172 4.222 4.320 -0.146 -0.161 0.214 110 A C 1.311 178.826 177.584 -0.115 0.000 1.187 110 A CA 2.579 54.518 52.037 -0.164 0.000 0.614 110 A CB -0.799 18.119 19.000 -0.137 0.000 0.826 110 A HN 0.060 7.899 8.150 -0.312 0.124 0.442 111 H N 0.398 119.309 119.070 -0.265 0.000 2.252 111 H HA -0.420 3.999 4.556 -0.228 0.000 0.292 111 H C 2.269 177.444 175.328 -0.255 0.000 1.082 111 H CA 3.759 59.613 56.048 -0.324 0.000 1.229 111 H CB 0.089 29.526 29.762 -0.541 0.000 1.353 111 H HN -0.182 8.020 8.280 -0.129 0.000 0.488 112 F N -4.078 115.939 119.950 0.113 0.000 2.134 112 F HA -0.205 4.329 4.527 0.011 0.000 0.299 112 F C 0.731 176.584 175.800 0.088 0.000 1.097 112 F CA 2.665 60.719 58.000 0.089 0.000 1.264 112 F CB 0.438 39.547 39.000 0.180 0.000 1.001 112 F HN -0.702 7.495 8.300 -0.173 0.000 0.479 113 S N -0.521 115.340 115.700 0.268 0.000 2.505 113 S HA 0.096 4.680 4.470 0.190 0.000 0.280 113 S C -0.616 174.007 174.600 0.039 0.000 1.197 113 S CA -1.686 56.622 58.200 0.180 0.000 1.138 113 S CB -0.111 63.241 63.200 0.254 0.000 1.010 113 S HN -0.420 8.028 8.310 0.230 0.000 0.480 114 S N 7.674 123.378 115.700 0.006 0.000 2.542 114 S HA -0.205 4.315 4.470 -0.066 -0.089 0.287 114 S C 0.746 175.329 174.600 -0.027 0.000 1.315 114 S CA 1.360 59.540 58.200 -0.034 0.000 1.037 114 S CB 0.529 63.710 63.200 -0.031 0.000 0.822 114 S HN 0.447 8.770 8.310 0.021 0.000 0.513 115 G N 3.773 112.544 108.800 -0.048 0.000 3.206 115 G HA2 0.049 3.987 3.960 -0.036 0.000 0.111 115 G HA3 0.049 3.975 3.960 -0.057 0.000 0.111 115 G C -2.809 172.051 174.900 -0.067 0.000 1.043 115 G CA 0.344 45.414 45.100 -0.051 0.000 1.273 115 G HN -0.011 8.244 8.290 -0.058 0.000 0.502 116 P HA 0.083 4.446 4.420 -0.095 0.000 0.271 116 P C -1.153 176.099 177.300 -0.079 0.000 1.216 116 P CA -0.201 62.840 63.100 -0.098 0.000 0.771 116 P CB 0.575 32.195 31.700 -0.133 0.000 0.864 117 S N 1.881 117.539 115.700 -0.069 0.000 2.252 117 S HA 0.107 4.543 4.470 -0.056 0.000 0.187 117 S C -0.329 174.239 174.600 -0.053 0.000 1.587 117 S CA -0.932 57.234 58.200 -0.056 0.000 1.215 117 S CB -0.265 62.907 63.200 -0.047 0.000 1.085 117 S HN 0.060 8.327 8.310 -0.071 0.000 0.466 118 S N 4.318 119.986 115.700 -0.054 0.000 2.545 118 S HA 0.102 4.542 4.470 -0.050 0.000 0.275 118 S C 0.448 175.025 174.600 -0.038 0.000 1.299 118 S CA 0.664 58.835 58.200 -0.049 0.000 1.048 118 S CB 0.605 63.775 63.200 -0.050 0.000 0.938 118 S HN 0.380 8.655 8.310 -0.057 0.000 0.496 119 G N 0.000 108.779 108.800 -0.034 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.944 3.960 -0.026 0.000 0.244 119 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 119 G HN 0.000 8.268 8.290 -0.036 0.000 0.925