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 2cri_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAK HEQILVLDPP SDLKFKGPFT DVVTTNLKLQ NPSDRKVCFK DATA SEQUENCE VKTTAPRRYC VRPNSGIIDP GSIVTVSVML QPFDYDPNEK SKHKFMVQTI DATA SEQUENCE FAPPNISDME AVWKEAKPDE LMDSKLRCVF EMPNENDKLN DSGPSSG 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 0.795 116.494 115.700 -0.002 0.000 2.689 2 S HA 0.135 4.605 4.470 0.000 0.000 0.274 2 S C -0.180 174.421 174.600 0.002 0.000 1.176 2 S CA 0.005 58.205 58.200 0.000 0.000 1.014 2 S CB 1.307 64.508 63.200 0.001 0.000 1.071 2 S HN 0.017 8.326 8.310 -0.002 0.000 0.478 3 S N 4.893 120.595 115.700 0.004 0.000 2.596 3 S HA -0.017 4.457 4.470 0.007 0.000 0.298 3 S C -0.200 174.403 174.600 0.006 0.000 1.255 3 S CA 1.209 59.412 58.200 0.006 0.000 1.083 3 S CB 0.305 63.510 63.200 0.008 0.000 0.837 3 S HN 0.126 8.438 8.310 0.003 0.000 0.499 4 G N 4.255 113.059 108.800 0.007 0.000 2.269 4 G HA2 -0.020 3.944 3.960 0.007 0.000 0.297 4 G HA3 -0.020 3.942 3.960 0.005 0.000 0.297 4 G C -1.534 173.368 174.900 0.004 0.000 1.340 4 G CA -0.031 45.072 45.100 0.006 0.000 1.240 4 G HN -0.033 8.262 8.290 0.007 0.000 0.596 5 S N 2.772 118.475 115.700 0.005 0.000 2.489 5 S HA 0.231 4.699 4.470 -0.004 0.000 0.291 5 S C 0.873 175.472 174.600 -0.003 0.000 1.151 5 S CA -0.778 57.422 58.200 -0.000 0.000 1.082 5 S CB 1.346 64.548 63.200 0.004 0.000 1.019 5 S HN -0.056 8.258 8.310 0.007 0.000 0.492 6 S N 4.985 120.680 115.700 -0.010 0.000 2.475 6 S HA 0.180 4.648 4.470 -0.004 0.000 0.249 6 S C -0.126 174.466 174.600 -0.014 0.000 1.298 6 S CA -0.435 57.760 58.200 -0.008 0.000 1.125 6 S CB -0.233 62.963 63.200 -0.006 0.000 1.054 6 S HN 0.424 8.725 8.310 -0.016 0.000 0.484 7 G N 3.329 112.123 108.800 -0.010 0.000 2.692 7 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.686 7 G HA3 -0.257 3.694 3.960 -0.014 0.000 0.686 7 G C -1.696 173.194 174.900 -0.016 0.000 1.243 7 G CA -0.844 44.249 45.100 -0.011 0.000 0.782 7 G HN 0.111 8.398 8.290 -0.005 0.000 0.625 8 M N 1.888 121.484 119.600 -0.007 0.000 2.167 8 M HA 0.254 4.732 4.480 -0.004 0.000 0.333 8 M C -0.486 175.814 176.300 0.000 0.000 1.030 8 M CA -0.868 54.433 55.300 0.001 0.000 0.963 8 M CB 0.104 32.714 32.600 0.017 0.000 1.589 8 M HN 0.164 8.453 8.290 -0.002 0.000 0.431 9 A N 4.130 126.945 122.820 -0.009 0.000 2.437 9 A HA 0.396 4.724 4.320 0.014 0.000 0.292 9 A C -1.475 176.157 177.584 0.080 0.000 1.173 9 A CA -0.475 51.564 52.037 0.004 0.000 0.785 9 A CB 1.932 20.903 19.000 -0.047 0.000 1.351 9 A HN 0.122 8.256 8.150 -0.026 0.000 0.431 10 K N 2.339 122.795 120.400 0.093 0.000 2.264 10 K HA 0.173 4.597 4.320 0.173 0.000 0.277 10 K C -0.956 175.774 176.600 0.217 0.000 1.067 10 K CA -0.086 56.288 56.287 0.144 0.000 0.900 10 K CB -0.760 31.789 32.500 0.082 0.000 1.124 10 K HN 0.134 8.418 8.250 0.057 0.000 0.469 11 H N 2.414 121.498 119.070 0.023 0.000 3.083 11 H HA 0.189 4.760 4.556 0.026 0.000 0.339 11 H C -0.918 174.429 175.328 0.032 0.000 1.020 11 H CA -0.727 55.337 56.048 0.026 0.000 1.360 11 H CB 0.933 30.708 29.762 0.023 0.000 1.811 11 H HN 0.149 8.647 8.280 0.363 0.000 0.493 12 E N 5.929 126.083 120.200 -0.076 0.000 2.028 12 E HA 0.136 4.366 4.350 -0.200 0.000 0.266 12 E C -1.633 174.920 176.600 -0.078 0.000 0.962 12 E CA -0.787 55.547 56.400 -0.110 0.000 0.784 12 E CB 0.054 29.747 29.700 -0.012 0.000 1.114 12 E HN 0.201 8.576 8.360 0.026 0.000 0.414 13 Q N 2.496 122.207 119.800 -0.147 0.000 2.394 13 Q HA 0.131 4.450 4.340 -0.035 0.000 0.273 13 Q C -1.066 174.900 176.000 -0.058 0.000 1.089 13 Q CA -0.630 55.132 55.803 -0.068 0.000 0.812 13 Q CB 1.854 30.576 28.738 -0.025 0.000 1.353 13 Q HN 0.117 8.222 8.270 -0.276 0.000 0.438 14 I N 3.999 124.525 120.570 -0.073 0.000 3.616 14 I HA 0.115 4.282 4.170 -0.005 0.000 0.296 14 I C -1.589 174.487 176.117 -0.068 0.000 1.226 14 I CA -1.628 59.629 61.300 -0.071 0.000 1.394 14 I CB 2.544 40.415 38.000 -0.215 0.000 1.171 14 I HN 0.677 8.826 8.210 -0.102 0.000 0.442 15 L N 0.641 121.818 121.223 -0.078 0.000 2.276 15 L HA 0.057 4.373 4.340 -0.040 0.000 0.286 15 L C -0.589 176.271 176.870 -0.018 0.000 1.061 15 L CA -0.645 54.168 54.840 -0.044 0.000 0.807 15 L CB 0.767 42.803 42.059 -0.038 0.000 1.177 15 L HN -0.393 7.781 8.230 -0.093 0.000 0.429 16 V N 5.331 125.237 119.914 -0.012 0.000 2.356 16 V HA -0.058 4.070 4.120 0.014 0.000 0.258 16 V C -0.994 175.092 176.094 -0.013 0.000 1.065 16 V CA -0.408 61.891 62.300 -0.001 0.000 0.935 16 V CB -0.619 31.206 31.823 0.003 0.000 1.061 16 V HN 0.230 8.411 8.190 -0.015 0.000 0.484 17 L N 8.864 130.085 121.223 -0.004 0.000 2.461 17 L HA -0.142 4.172 4.340 -0.043 0.000 0.272 17 L C -0.422 176.434 176.870 -0.024 0.000 1.197 17 L CA 1.350 56.179 54.840 -0.018 0.000 0.836 17 L CB 0.638 42.701 42.059 0.007 0.000 1.105 17 L HN 0.116 8.355 8.230 0.015 0.000 0.477 18 D N 2.429 122.802 120.400 -0.046 0.000 2.736 18 D HA 0.368 5.087 4.640 -0.037 -0.101 0.243 18 D C -2.596 173.659 176.300 -0.075 0.000 1.304 18 D CA -1.988 51.982 54.000 -0.050 0.000 0.934 18 D CB 3.404 44.176 40.800 -0.048 0.000 1.382 18 D HN 0.529 8.863 8.370 -0.061 0.000 0.571 19 P HA 0.277 4.672 4.420 -0.041 0.000 0.271 19 P C -2.248 175.034 177.300 -0.030 0.000 1.216 19 P CA -1.335 61.735 63.100 -0.049 0.000 0.771 19 P CB 0.283 31.951 31.700 -0.054 0.000 0.864 20 P HA -0.093 4.372 4.420 0.011 -0.039 0.219 20 P C 0.809 178.114 177.300 0.007 0.000 1.150 20 P CA 1.155 64.258 63.100 0.005 0.000 0.814 20 P CB 0.518 32.225 31.700 0.013 0.000 0.787 21 S N -1.504 114.196 115.700 -0.001 0.000 2.309 21 S HA -0.148 4.323 4.470 0.000 0.000 0.206 21 S C -1.057 173.544 174.600 0.002 0.000 1.028 21 S CA 1.980 60.180 58.200 -0.000 0.000 0.972 21 S CB 0.521 63.720 63.200 -0.002 0.000 0.961 21 S HN 0.008 8.291 8.310 -0.006 0.023 0.449 22 D N -3.637 116.760 120.400 -0.005 0.000 2.756 22 D HA 0.082 4.725 4.640 0.006 0.000 0.226 22 D C -1.566 174.718 176.300 -0.027 0.000 1.186 22 D CA -1.286 52.712 54.000 -0.003 0.000 0.845 22 D CB 2.471 43.275 40.800 0.007 0.000 1.610 22 D HN -0.628 7.735 8.370 -0.011 0.000 0.465 23 L N 1.149 122.351 121.223 -0.034 0.000 2.259 23 L HA 0.319 4.581 4.340 -0.131 0.000 0.288 23 L C -1.069 175.771 176.870 -0.051 0.000 1.051 23 L CA -0.831 53.950 54.840 -0.099 0.000 0.824 23 L CB 1.173 43.129 42.059 -0.171 0.000 1.206 23 L HN -0.135 8.089 8.230 -0.011 0.000 0.429 24 K N 6.724 127.067 120.400 -0.095 0.000 2.258 24 K HA 0.017 4.514 4.320 0.080 -0.129 0.264 24 K C -0.716 175.806 176.600 -0.130 0.000 1.007 24 K CA 1.239 57.513 56.287 -0.021 0.000 0.941 24 K CB 0.874 33.356 32.500 -0.030 0.000 0.966 24 K HN 0.039 8.219 8.250 -0.116 0.000 0.480 25 F N -0.646 119.276 119.950 -0.047 0.000 2.499 25 F HA 0.253 4.769 4.527 -0.018 0.000 0.333 25 F C -0.680 175.164 175.800 0.073 0.000 1.138 25 F CA -1.435 56.571 58.000 0.009 0.000 0.945 25 F CB 3.262 42.275 39.000 0.020 0.000 1.181 25 F HN 0.166 8.624 8.300 0.263 0.000 0.435 26 K N 6.464 126.932 120.400 0.113 0.000 2.316 26 K HA 0.232 4.567 4.320 0.026 0.000 0.289 26 K C 0.032 176.655 176.600 0.038 0.000 1.070 26 K CA -0.953 55.359 56.287 0.042 0.000 0.928 26 K CB 0.911 33.396 32.500 -0.024 0.000 1.039 26 K HN 0.311 8.566 8.250 0.008 0.000 0.480 27 G N 6.104 114.836 108.800 -0.112 0.000 2.466 27 G HA2 -0.053 3.817 3.960 -0.151 0.000 0.279 27 G HA3 -0.053 3.464 3.960 -0.738 0.000 0.279 27 G C -1.659 173.124 174.900 -0.196 0.000 1.410 27 G CA -1.036 43.873 45.100 -0.319 0.000 1.065 27 G HN -0.356 7.842 8.290 -0.153 0.000 0.547 28 P HA -0.083 3.913 4.420 -0.707 0.000 0.282 28 P C -1.431 175.671 177.300 -0.330 0.000 1.286 28 P CA -0.727 62.117 63.100 -0.428 0.000 0.777 28 P CB 1.125 32.669 31.700 -0.259 0.000 1.184 29 F N -6.474 113.359 119.950 -0.195 0.000 2.717 29 F HA 0.172 4.580 4.527 -0.198 0.000 0.295 29 F C 1.504 177.169 175.800 -0.226 0.000 1.117 29 F CA 0.280 58.121 58.000 -0.265 0.000 1.361 29 F CB 0.472 39.191 39.000 -0.468 0.000 1.112 29 F HN 0.332 8.342 8.300 -0.484 0.000 0.594 30 T N -2.810 111.730 114.554 -0.023 0.000 3.194 30 T HA -0.171 4.162 4.350 -0.028 0.000 0.251 30 T C -1.001 173.694 174.700 -0.009 0.000 1.132 30 T CA 1.481 63.565 62.100 -0.026 0.000 1.028 30 T CB -0.380 68.465 68.868 -0.037 0.000 0.976 30 T HN 0.025 8.218 8.240 -0.079 0.000 0.535 31 D N -1.871 118.531 120.400 0.003 0.000 2.596 31 D HA 0.089 4.740 4.640 0.018 0.000 0.262 31 D C -1.301 175.022 176.300 0.040 0.000 1.210 31 D CA -1.420 52.588 54.000 0.013 0.000 0.873 31 D CB 3.072 43.867 40.800 -0.008 0.000 1.408 31 D HN -0.855 7.412 8.370 0.008 0.107 0.441 32 V N 1.302 121.239 119.914 0.039 0.000 2.644 32 V HA -0.229 4.051 4.120 0.064 -0.122 0.305 32 V C 0.082 176.211 176.094 0.058 0.000 1.053 32 V CA 1.778 64.108 62.300 0.051 0.000 1.186 32 V CB 0.033 31.879 31.823 0.039 0.000 0.895 32 V HN 0.111 8.318 8.190 0.028 0.000 0.490 33 V N 8.177 128.144 119.914 0.088 0.000 2.966 33 V HA 0.279 4.450 4.120 0.087 0.000 0.317 33 V C -0.874 175.276 176.094 0.093 0.000 1.070 33 V CA -1.439 60.930 62.300 0.116 0.000 1.008 33 V CB 2.399 34.358 31.823 0.227 0.000 1.070 33 V HN 0.414 8.659 8.190 0.091 0.000 0.457 34 T N 6.553 121.147 114.554 0.066 0.000 2.965 34 T HA 0.266 4.635 4.350 0.033 0.000 0.306 34 T C -1.361 173.304 174.700 -0.058 0.000 0.991 34 T CA -0.230 61.880 62.100 0.016 0.000 1.001 34 T CB 1.542 70.409 68.868 -0.001 0.000 0.984 34 T HN 0.527 8.807 8.240 0.067 0.000 0.446 35 T N 8.280 122.757 114.554 -0.128 0.000 2.840 35 T HA 0.189 4.358 4.350 -0.301 0.000 0.287 35 T C -1.674 172.872 174.700 -0.256 0.000 0.991 35 T CA -0.908 60.987 62.100 -0.342 0.000 0.964 35 T CB 2.058 70.353 68.868 -0.955 0.000 0.954 35 T HN 0.161 8.369 8.240 -0.055 0.000 0.438 36 N N 7.482 126.055 118.700 -0.212 0.000 2.434 36 N HA 0.539 5.437 4.740 -0.115 -0.227 0.272 36 N C -1.139 174.264 175.510 -0.179 0.000 1.040 36 N CA 0.064 53.024 53.050 -0.150 0.000 0.956 36 N CB 1.511 39.936 38.487 -0.104 0.000 1.108 36 N HN 0.381 8.633 8.380 -0.213 0.000 0.481 37 L N 5.181 126.313 121.223 -0.151 0.000 2.276 37 L HA 0.290 4.525 4.340 -0.176 0.000 0.286 37 L C -1.609 175.186 176.870 -0.125 0.000 1.024 37 L CA -1.091 53.656 54.840 -0.155 0.000 0.826 37 L CB 2.167 44.133 42.059 -0.156 0.000 1.211 37 L HN 0.896 8.946 8.230 -0.117 0.110 0.422 38 K N 6.588 126.920 120.400 -0.113 0.000 2.234 38 K HA 0.413 4.894 4.320 -0.094 -0.217 0.282 38 K C -1.349 175.189 176.600 -0.104 0.000 1.039 38 K CA -0.349 55.880 56.287 -0.096 0.000 0.928 38 K CB 1.237 33.693 32.500 -0.074 0.000 1.039 38 K HN 0.406 8.587 8.250 -0.115 0.000 0.470 39 L N 3.071 124.222 121.223 -0.119 0.000 2.345 39 L HA 0.350 4.626 4.340 -0.106 0.000 0.274 39 L C -1.283 175.537 176.870 -0.082 0.000 0.999 39 L CA -1.013 53.749 54.840 -0.130 0.000 0.849 39 L CB 1.169 43.077 42.059 -0.252 0.000 1.220 39 L HN 0.483 8.644 8.230 -0.115 0.000 0.422 40 Q N 5.083 124.852 119.800 -0.052 0.000 2.259 40 Q HA 0.146 4.600 4.340 -0.025 -0.129 0.249 40 Q C -1.721 174.267 176.000 -0.020 0.000 0.914 40 Q CA -0.496 55.290 55.803 -0.029 0.000 0.904 40 Q CB 2.987 31.713 28.738 -0.019 0.000 1.213 40 Q HN 0.407 8.647 8.270 -0.051 0.000 0.428 41 N N 4.370 123.067 118.700 -0.005 0.000 2.626 41 N HA 0.504 5.240 4.740 -0.006 0.000 0.249 41 N C -1.338 174.181 175.510 0.015 0.000 1.021 41 N CA -3.434 49.618 53.050 0.004 0.000 0.886 41 N CB 1.088 39.585 38.487 0.017 0.000 1.149 41 N HN -0.273 8.106 8.380 -0.002 0.000 0.517 42 P HA 0.030 4.463 4.420 0.022 0.000 0.221 42 P C -0.001 177.325 177.300 0.043 0.000 1.150 42 P CA 0.763 63.879 63.100 0.026 0.000 0.800 42 P CB 0.520 32.234 31.700 0.024 0.000 0.787 43 S N 0.224 115.959 115.700 0.059 0.000 2.587 43 S HA -0.158 4.374 4.470 0.102 0.000 0.260 43 S C -0.324 174.324 174.600 0.081 0.000 1.353 43 S CA 0.571 58.831 58.200 0.100 0.000 0.995 43 S CB 2.053 65.357 63.200 0.173 0.000 0.912 43 S HN -0.541 7.903 8.310 0.045 -0.108 0.568 44 D N -1.071 119.381 120.400 0.087 0.000 2.559 44 D HA 0.212 4.884 4.640 0.053 0.000 0.234 44 D C -1.077 175.266 176.300 0.070 0.000 1.226 44 D CA -0.522 53.516 54.000 0.063 0.000 0.830 44 D CB -0.155 40.672 40.800 0.043 0.000 1.028 44 D HN 0.168 8.600 8.370 0.104 0.000 0.492 45 R N -2.327 118.237 120.500 0.106 0.000 2.698 45 R HA 0.248 4.634 4.340 0.076 0.000 0.275 45 R C -1.399 174.973 176.300 0.120 0.000 1.001 45 R CA -2.405 53.763 56.100 0.112 0.000 0.896 45 R CB 2.496 32.879 30.300 0.139 0.000 1.218 45 R HN -0.781 7.488 8.270 0.128 0.078 0.462 46 K N 1.639 122.092 120.400 0.087 0.000 2.518 46 K HA -0.200 4.158 4.320 0.065 0.000 0.276 46 K C -0.904 175.740 176.600 0.073 0.000 0.974 46 K CA 1.389 57.718 56.287 0.069 0.000 0.986 46 K CB 0.570 33.096 32.500 0.043 0.000 0.901 46 K HN 0.218 8.510 8.250 0.071 0.000 0.497 47 V N 1.656 121.596 119.914 0.044 0.000 2.777 47 V HA 0.218 4.406 4.120 -0.033 -0.088 0.306 47 V C -1.334 174.789 176.094 0.049 0.000 1.112 47 V CA -0.449 61.847 62.300 -0.006 0.000 0.917 47 V CB 4.060 35.828 31.823 -0.092 0.000 1.018 47 V HN -0.153 8.074 8.190 0.063 0.000 0.426 48 C N 5.138 124.429 119.300 -0.014 0.000 2.401 48 C HA 0.599 5.248 4.460 0.021 -0.176 0.365 48 C C -1.017 174.203 174.990 0.383 0.000 1.250 48 C CA -0.754 58.292 59.018 0.045 0.000 2.131 48 C CB 1.326 28.912 27.740 -0.256 0.000 2.445 48 C HN 0.960 9.039 8.230 -0.100 0.091 0.550 49 F N 0.823 121.036 119.950 0.438 0.000 2.540 49 F HA 0.947 5.889 4.527 0.378 -0.188 0.317 49 F C -1.945 173.925 175.800 0.116 0.000 1.104 49 F CA -2.831 55.355 58.000 0.309 0.000 0.913 49 F CB 3.089 42.169 39.000 0.134 0.000 1.170 49 F HN 0.586 8.737 8.300 -0.248 0.000 0.450 50 K N 3.135 123.489 120.400 -0.076 0.000 2.449 50 K HA 0.343 4.421 4.320 -0.403 0.000 0.257 50 K C -1.065 175.437 176.600 -0.163 0.000 0.989 50 K CA -1.735 54.282 56.287 -0.451 0.000 0.916 50 K CB 2.094 33.866 32.500 -1.213 0.000 1.136 50 K HN 0.658 8.803 8.250 0.026 0.121 0.439 51 V N 6.481 126.392 119.914 -0.006 0.000 2.439 51 V HA -0.152 3.937 4.120 -0.052 0.000 0.271 51 V C -0.581 175.389 176.094 -0.206 0.000 1.040 51 V CA 0.733 63.017 62.300 -0.027 0.000 1.002 51 V CB -0.947 30.977 31.823 0.168 0.000 1.000 51 V HN -0.172 8.052 8.190 0.057 0.000 0.477 52 K N 9.167 129.329 120.400 -0.397 0.000 2.507 52 K HA 0.362 4.505 4.320 -0.296 0.000 0.251 52 K C -1.908 174.319 176.600 -0.621 0.000 0.943 52 K CA -1.501 54.547 56.287 -0.398 0.000 0.794 52 K CB 3.213 35.533 32.500 -0.300 0.000 1.188 52 K HN -0.225 7.734 8.250 -0.485 0.000 0.428 53 T N 2.275 116.536 114.554 -0.487 0.000 2.907 53 T HA 0.426 4.428 4.350 -0.580 0.000 0.290 53 T C 0.224 174.761 174.700 -0.271 0.000 1.066 53 T CA -2.779 59.035 62.100 -0.477 0.000 1.012 53 T CB 1.745 70.366 68.868 -0.413 0.000 1.184 53 T HN 0.161 8.207 8.240 -0.322 0.000 0.522 54 T N 1.985 116.398 114.554 -0.235 0.000 3.085 54 T HA -0.064 4.177 4.350 -0.182 0.000 0.263 54 T C 0.012 174.595 174.700 -0.194 0.000 1.127 54 T CA 0.934 62.909 62.100 -0.208 0.000 1.103 54 T CB 0.093 68.822 68.868 -0.232 0.000 0.921 54 T HN 0.200 8.303 8.240 -0.229 0.000 0.510 55 A N 1.597 124.325 122.820 -0.153 0.000 3.204 55 A HA 0.529 4.830 4.320 -0.032 0.000 0.327 55 A C -1.565 176.068 177.584 0.081 0.000 0.998 55 A CA -2.722 49.311 52.037 -0.007 0.000 0.891 55 A CB 0.242 19.379 19.000 0.227 0.000 1.061 55 A HN -0.703 7.266 8.150 -0.213 0.053 0.478 56 P HA -0.010 4.475 4.420 0.109 0.000 0.234 56 P C -0.400 176.963 177.300 0.106 0.000 1.167 56 P CA 0.693 63.834 63.100 0.068 0.000 0.763 56 P CB 0.295 31.995 31.700 -0.001 0.000 0.835 57 R N -3.243 117.314 120.500 0.095 0.000 2.140 57 R HA -0.102 4.276 4.340 0.065 0.000 0.213 57 R C 1.063 177.422 176.300 0.100 0.000 1.059 57 R CA 1.043 57.188 56.100 0.075 0.000 1.000 57 R CB 0.379 30.701 30.300 0.036 0.000 0.910 57 R HN 0.002 8.244 8.270 0.081 0.076 0.455 58 R N -1.694 118.902 120.500 0.160 0.000 2.552 58 R HA 0.111 4.480 4.340 0.048 0.000 0.314 58 R C -1.856 174.514 176.300 0.118 0.000 1.041 58 R CA -0.701 55.462 56.100 0.105 0.000 1.076 58 R CB 0.624 30.908 30.300 -0.028 0.000 1.290 58 R HN -0.592 7.808 8.270 0.216 0.000 0.563 59 Y N -1.124 119.226 120.300 0.084 0.000 2.433 59 Y HA 0.357 5.133 4.550 0.148 -0.137 0.337 59 Y C -0.917 175.060 175.900 0.128 0.000 1.026 59 Y CA -0.212 57.969 58.100 0.135 0.000 1.037 59 Y CB 3.820 42.394 38.460 0.189 0.000 1.245 59 Y HN -0.887 7.490 8.280 0.299 0.083 0.443 60 C N 6.205 125.641 119.300 0.226 0.000 2.409 60 C HA 0.297 4.858 4.460 0.168 0.000 0.297 60 C C -1.882 173.220 174.990 0.187 0.000 1.083 60 C CA -1.700 57.421 59.018 0.173 0.000 1.515 60 C CB 0.753 28.559 27.740 0.110 0.000 1.869 60 C HN 1.062 9.299 8.230 0.178 0.101 0.413 61 V N 8.784 128.825 119.914 0.212 0.000 2.465 61 V HA 0.472 4.923 4.120 0.198 -0.211 0.279 61 V C -1.170 175.016 176.094 0.153 0.000 1.045 61 V CA -0.221 62.203 62.300 0.207 0.000 0.938 61 V CB 1.197 33.182 31.823 0.270 0.000 0.986 61 V HN 0.348 8.666 8.190 0.213 0.000 0.467 62 R N 6.260 126.841 120.500 0.135 0.000 2.508 62 R HA 0.405 4.912 4.340 0.121 -0.095 0.283 62 R C -2.494 173.876 176.300 0.115 0.000 1.120 62 R CA -3.132 53.037 56.100 0.115 0.000 0.958 62 R CB 3.768 34.120 30.300 0.087 0.000 1.215 62 R HN 0.454 8.802 8.270 0.131 0.000 0.427 63 P HA 0.276 4.763 4.420 0.111 0.000 0.271 63 P C -1.169 176.249 177.300 0.197 0.000 1.218 63 P CA -0.239 62.953 63.100 0.152 0.000 0.780 63 P CB 1.024 32.824 31.700 0.165 0.000 0.901 64 N N -1.892 116.889 118.700 0.135 0.000 2.521 64 N HA -0.151 4.692 4.740 0.173 0.000 0.188 64 N C -0.897 174.671 175.510 0.096 0.000 1.146 64 N CA 0.764 53.889 53.050 0.125 0.000 0.893 64 N CB -0.027 38.496 38.487 0.060 0.000 0.975 64 N HN 0.434 8.871 8.380 0.095 0.000 0.451 65 S N -5.645 110.082 115.700 0.045 0.000 2.643 65 S HA 0.458 4.786 4.470 -0.456 -0.132 0.266 65 S C -1.342 172.968 174.600 -0.483 0.000 1.130 65 S CA -1.173 56.852 58.200 -0.291 0.000 0.817 65 S CB 2.368 65.439 63.200 -0.215 0.000 1.107 65 S HN -0.729 7.556 8.310 0.089 0.078 0.471 66 G N -1.801 106.463 108.800 -0.893 0.000 2.369 66 G HA2 -0.050 3.776 3.960 -0.224 0.000 0.293 66 G HA3 -0.050 3.755 3.960 -0.259 0.000 0.293 66 G C -3.456 171.148 174.900 -0.494 0.000 1.301 66 G CA 0.087 44.892 45.100 -0.491 0.000 0.913 66 G HN -0.367 7.303 8.290 -1.033 0.000 0.540 67 I N -0.736 119.793 120.570 -0.068 0.000 2.433 67 I HA 0.648 5.078 4.170 0.082 -0.211 0.292 67 I C -0.120 176.122 176.117 0.209 0.000 1.001 67 I CA -1.124 60.219 61.300 0.072 0.000 1.119 67 I CB 2.528 40.544 38.000 0.026 0.000 1.289 67 I HN 0.063 8.265 8.210 -0.013 0.000 0.438 68 I N 7.975 128.702 120.570 0.263 0.000 2.291 68 I HA -0.055 4.230 4.170 0.192 0.000 0.290 68 I C -1.195 174.986 176.117 0.107 0.000 1.050 68 I CA -0.930 60.486 61.300 0.194 0.000 1.245 68 I CB 0.298 38.397 38.000 0.165 0.000 1.405 68 I HN 0.146 8.523 8.210 0.278 0.000 0.478 69 D N 8.634 129.084 120.400 0.084 0.000 2.515 69 D HA -0.152 4.522 4.640 0.057 0.000 0.230 69 D C -1.621 174.710 176.300 0.052 0.000 1.181 69 D CA 0.400 54.436 54.000 0.059 0.000 0.875 69 D CB 0.028 40.856 40.800 0.048 0.000 1.213 69 D HN 0.007 8.432 8.370 0.090 0.000 0.478 70 P HA -0.292 4.159 4.420 0.051 0.000 0.271 70 P C -0.078 177.244 177.300 0.036 0.000 1.233 70 P CA 0.272 63.400 63.100 0.047 0.000 0.764 70 P CB 0.180 31.910 31.700 0.050 0.000 0.825 71 G N 5.345 114.164 108.800 0.032 0.000 2.212 71 G HA2 -0.444 3.635 3.960 0.022 0.000 0.255 71 G HA3 -0.444 3.530 3.960 0.023 0.000 0.255 71 G C -1.206 173.706 174.900 0.020 0.000 1.062 71 G CA 0.351 45.465 45.100 0.024 0.000 0.815 71 G HN 0.090 8.401 8.290 0.034 0.000 0.497 72 S N -1.634 114.078 115.700 0.020 0.000 2.638 72 S HA 0.277 4.754 4.470 0.012 0.000 0.274 72 S C -1.769 172.836 174.600 0.008 0.000 1.157 72 S CA -1.214 56.995 58.200 0.016 0.000 0.826 72 S CB 3.168 66.382 63.200 0.024 0.000 1.139 72 S HN -0.561 7.762 8.310 0.022 0.000 0.474 73 I N 0.558 121.129 120.570 0.001 0.000 2.509 73 I HA 0.404 4.781 4.170 -0.022 -0.220 0.293 73 I C -0.564 175.544 176.117 -0.014 0.000 1.020 73 I CA -1.254 60.038 61.300 -0.014 0.000 1.088 73 I CB 2.523 40.511 38.000 -0.021 0.000 1.267 73 I HN 0.048 8.260 8.210 0.004 0.000 0.430 74 V N 7.114 127.006 119.914 -0.037 0.000 2.581 74 V HA 0.301 4.419 4.120 -0.003 0.000 0.303 74 V C -1.005 175.053 176.094 -0.061 0.000 1.041 74 V CA -1.596 60.684 62.300 -0.032 0.000 0.907 74 V CB 3.093 34.900 31.823 -0.027 0.000 0.994 74 V HN 0.210 8.364 8.190 -0.060 0.000 0.442 75 T N 8.648 123.181 114.554 -0.034 0.000 2.853 75 T HA 0.132 4.584 4.350 -0.066 -0.141 0.317 75 T C -1.094 173.590 174.700 -0.027 0.000 1.059 75 T CA -0.484 61.590 62.100 -0.043 0.000 0.954 75 T CB 0.015 68.864 68.868 -0.031 0.000 0.994 75 T HN 0.227 8.462 8.240 -0.010 0.000 0.479 76 V N 7.672 127.558 119.914 -0.047 0.000 2.546 76 V HA -0.037 4.103 4.120 0.034 0.000 0.284 76 V C -0.859 175.232 176.094 -0.004 0.000 1.050 76 V CA -0.592 61.705 62.300 -0.005 0.000 0.981 76 V CB 1.115 32.932 31.823 -0.010 0.000 0.990 76 V HN 0.584 8.725 8.190 -0.083 0.000 0.474 77 S N 7.528 123.246 115.700 0.031 0.000 2.410 77 S HA 0.176 4.641 4.470 -0.008 0.000 0.304 77 S C -1.281 173.356 174.600 0.061 0.000 1.095 77 S CA 0.357 58.572 58.200 0.026 0.000 1.089 77 S CB 0.036 63.256 63.200 0.033 0.000 0.968 77 S HN 0.169 8.512 8.310 0.056 0.000 0.480 78 V N 8.165 128.106 119.914 0.045 0.000 2.259 78 V HA 0.143 4.514 4.120 0.183 -0.141 0.267 78 V C -1.002 175.180 176.094 0.146 0.000 1.051 78 V CA -0.501 61.879 62.300 0.133 0.000 0.830 78 V CB 0.123 32.033 31.823 0.144 0.000 1.080 78 V HN 0.938 9.016 8.190 -0.017 0.102 0.467 79 M N 7.396 127.071 119.600 0.125 0.000 2.185 79 M HA 0.201 4.915 4.480 0.096 -0.177 0.357 79 M C -1.430 174.898 176.300 0.047 0.000 1.260 79 M CA -0.143 55.213 55.300 0.093 0.000 1.124 79 M CB 1.658 34.300 32.600 0.070 0.000 1.600 79 M HN 0.534 8.900 8.290 0.127 0.000 0.467 80 L N 4.675 125.914 121.223 0.027 0.000 2.265 80 L HA 0.443 4.683 4.340 -0.386 -0.132 0.289 80 L C -0.897 175.969 176.870 -0.007 0.000 1.033 80 L CA -1.795 52.958 54.840 -0.146 0.000 0.814 80 L CB 2.077 44.046 42.059 -0.149 0.000 1.203 80 L HN -0.086 8.095 8.230 0.104 0.112 0.423 81 Q N 7.292 127.084 119.800 -0.012 0.000 2.349 81 Q HA -0.013 4.367 4.340 0.067 0.000 0.287 81 Q C -2.085 174.020 176.000 0.175 0.000 1.044 81 Q CA -1.538 54.309 55.803 0.074 0.000 0.918 81 Q CB -0.778 27.999 28.738 0.064 0.000 1.242 81 Q HN -0.337 7.879 8.270 -0.089 0.000 0.405 82 P HA 0.044 4.697 4.420 0.115 -0.164 0.270 82 P C -1.304 176.115 177.300 0.199 0.000 1.242 82 P CA -0.072 63.109 63.100 0.134 0.000 0.768 82 P CB 0.179 31.922 31.700 0.072 0.000 0.820 83 F N 3.032 122.988 119.950 0.010 0.000 2.643 83 F HA 0.291 4.820 4.527 0.002 0.000 0.314 83 F C -2.054 173.753 175.800 0.011 0.000 1.096 83 F CA -2.560 55.435 58.000 -0.007 0.000 0.953 83 F CB 2.333 41.305 39.000 -0.046 0.000 1.345 83 F HN -0.316 7.926 8.300 -0.097 0.000 0.468 84 D N 1.664 122.083 120.400 0.030 0.000 2.357 84 D HA -0.202 4.380 4.640 -0.097 0.000 0.265 84 D C -1.592 174.596 176.300 -0.186 0.000 1.334 84 D CA 1.026 54.988 54.000 -0.063 0.000 0.984 84 D CB -1.010 39.812 40.800 0.036 0.000 1.077 84 D HN 0.070 8.576 8.370 0.226 0.000 0.514 85 Y N 2.865 122.814 120.300 -0.585 0.000 2.319 85 Y HA -0.037 4.163 4.550 -0.582 0.000 0.328 85 Y C -1.488 174.273 175.900 -0.230 0.000 1.133 85 Y CA 0.307 58.044 58.100 -0.606 0.000 1.265 85 Y CB 1.280 39.236 38.460 -0.839 0.000 1.218 85 Y HN -0.504 7.606 8.280 -0.282 0.000 0.508 86 D N 7.450 127.292 120.400 -0.930 0.000 2.256 86 D HA 0.379 4.845 4.640 -0.291 0.000 0.246 86 D C -1.048 174.727 176.300 -0.876 0.000 1.042 86 D CA -3.403 50.228 54.000 -0.615 0.000 0.841 86 D CB 3.326 43.922 40.800 -0.341 0.000 1.223 86 D HN -0.032 7.690 8.370 -1.081 0.000 0.470 87 P HA -0.017 4.513 4.420 0.184 0.000 0.223 87 P C -0.679 176.582 177.300 -0.064 0.000 1.151 87 P CA 0.956 64.047 63.100 -0.015 0.000 0.787 87 P CB 0.640 32.398 31.700 0.096 0.000 0.788 88 N N -2.385 116.245 118.700 -0.117 0.000 2.453 88 N HA 0.072 4.791 4.740 -0.034 0.000 0.270 88 N C -0.606 174.842 175.510 -0.104 0.000 1.195 88 N CA -0.865 52.142 53.050 -0.073 0.000 0.902 88 N CB -0.372 38.088 38.487 -0.045 0.000 1.186 88 N HN -0.408 8.123 8.380 -0.152 -0.242 0.510 89 E N 1.809 121.901 120.200 -0.180 0.000 2.404 89 E HA -0.020 4.241 4.350 -0.149 0.000 0.261 89 E C -0.586 175.983 176.600 -0.053 0.000 1.074 89 E CA 0.165 56.466 56.400 -0.165 0.000 0.917 89 E CB 0.851 30.370 29.700 -0.302 0.000 0.965 89 E HN -0.485 7.641 8.360 -0.251 0.083 0.433 90 K N 0.939 121.327 120.400 -0.020 0.000 2.087 90 K HA 0.197 4.528 4.320 0.018 0.000 0.255 90 K C 1.010 177.646 176.600 0.061 0.000 0.988 90 K CA -0.889 55.409 56.287 0.019 0.000 0.915 90 K CB 0.951 33.458 32.500 0.012 0.000 1.043 90 K HN 0.171 8.402 8.250 -0.031 0.000 0.457 91 S N 3.991 119.730 115.700 0.066 0.000 4.175 91 S HA -0.070 4.477 4.470 0.129 0.000 0.193 91 S C -0.135 174.514 174.600 0.082 0.000 1.373 91 S CA 0.548 58.802 58.200 0.091 0.000 0.908 91 S CB -0.937 62.306 63.200 0.071 0.000 1.547 91 S HN 0.408 8.747 8.310 0.049 0.000 0.440 92 K N 0.542 121.006 120.400 0.108 0.000 2.157 92 K HA 0.169 4.507 4.320 0.030 0.000 0.207 92 K C 0.890 177.532 176.600 0.070 0.000 1.030 92 K CA 0.105 56.430 56.287 0.063 0.000 0.965 92 K CB 0.546 33.065 32.500 0.033 0.000 0.877 92 K HN -0.332 7.954 8.250 0.147 0.053 0.460 93 H N 0.321 119.411 119.070 0.034 0.000 3.152 93 H HA -0.265 4.285 4.556 -0.010 0.000 0.328 93 H C -0.445 174.896 175.328 0.022 0.000 1.032 93 H CA 2.219 58.285 56.048 0.031 0.000 1.337 93 H CB 0.403 30.233 29.762 0.114 0.000 1.256 93 H HN -0.045 8.457 8.280 0.370 0.000 0.599 94 K N 0.531 120.976 120.400 0.075 0.000 2.551 94 K HA 0.177 4.556 4.320 0.099 0.000 0.269 94 K C -2.930 173.711 176.600 0.067 0.000 0.949 94 K CA -0.729 55.595 56.287 0.061 0.000 0.849 94 K CB 4.195 36.699 32.500 0.007 0.000 1.411 94 K HN 0.213 8.467 8.250 0.007 0.000 0.432 95 F N 3.279 123.189 119.950 -0.067 0.000 2.445 95 F HA 0.313 4.769 4.527 -0.118 0.000 0.348 95 F C -2.469 173.303 175.800 -0.046 0.000 1.125 95 F CA -0.995 56.959 58.000 -0.077 0.000 0.983 95 F CB 3.192 42.162 39.000 -0.049 0.000 1.198 95 F HN 0.717 9.128 8.300 0.185 0.000 0.436 96 M N 7.222 126.632 119.600 -0.317 0.000 2.114 96 M HA 0.626 5.302 4.480 -0.054 -0.228 0.332 96 M C -1.645 174.502 176.300 -0.254 0.000 1.014 96 M CA -0.938 54.250 55.300 -0.187 0.000 0.956 96 M CB 2.167 34.675 32.600 -0.154 0.000 1.551 96 M HN -0.082 7.889 8.290 -0.532 0.000 0.427 97 V N 3.807 123.675 119.914 -0.077 0.000 2.398 97 V HA 0.276 4.331 4.120 -0.109 0.000 0.286 97 V C -1.379 174.717 176.094 0.004 0.000 1.026 97 V CA -1.937 60.345 62.300 -0.030 0.000 0.868 97 V CB 0.584 32.461 31.823 0.090 0.000 0.982 97 V HN -0.124 8.069 8.190 0.004 0.000 0.443 98 Q N 7.766 127.560 119.800 -0.010 0.000 2.230 98 Q HA 0.604 5.137 4.340 0.058 -0.159 0.253 98 Q C -0.675 175.436 176.000 0.185 0.000 0.919 98 Q CA -0.982 54.847 55.803 0.044 0.000 0.908 98 Q CB 2.886 31.591 28.738 -0.055 0.000 1.245 98 Q HN 0.290 8.525 8.270 -0.058 0.000 0.437 99 T N 1.603 116.285 114.554 0.213 0.000 2.952 99 T HA 0.946 5.727 4.350 0.382 -0.202 0.305 99 T C -1.876 172.894 174.700 0.117 0.000 1.064 99 T CA -1.915 60.318 62.100 0.221 0.000 1.008 99 T CB 3.258 72.175 68.868 0.083 0.000 1.078 99 T HN 0.999 9.229 8.240 0.159 0.105 0.459 100 I N 2.075 122.665 120.570 0.033 0.000 2.743 100 I HA 0.454 4.536 4.170 -0.147 0.000 0.292 100 I C -2.527 173.480 176.117 -0.183 0.000 1.343 100 I CA -1.062 60.175 61.300 -0.104 0.000 1.038 100 I CB 3.823 41.790 38.000 -0.055 0.000 1.311 100 I HN 0.780 9.047 8.210 0.096 0.000 0.426 101 F N 5.673 125.596 119.950 -0.045 0.000 2.628 101 F HA -0.106 4.519 4.527 -0.025 -0.113 0.346 101 F C 0.345 176.076 175.800 -0.115 0.000 1.188 101 F CA 1.620 59.588 58.000 -0.054 0.000 1.376 101 F CB 0.011 38.988 39.000 -0.039 0.000 1.104 101 F HN 0.594 8.864 8.300 -0.050 0.000 0.616 102 A N 1.610 124.483 122.820 0.089 0.000 2.324 102 A HA 0.334 4.593 4.320 -0.102 0.000 0.330 102 A C -2.248 175.334 177.584 -0.003 0.000 1.165 102 A CA -2.572 49.451 52.037 -0.024 0.000 0.813 102 A CB 0.318 19.292 19.000 -0.044 0.000 1.197 102 A HN -0.117 8.124 8.150 0.151 0.000 0.484 103 P HA 0.276 4.679 4.420 -0.028 0.000 0.273 103 P C -0.664 176.619 177.300 -0.027 0.000 1.250 103 P CA -1.539 61.540 63.100 -0.036 0.000 0.793 103 P CB -0.993 30.675 31.700 -0.054 0.000 1.011 104 P HA -0.091 4.322 4.420 -0.012 0.000 0.223 104 P C -0.790 176.499 177.300 -0.019 0.000 1.151 104 P CA 1.625 64.714 63.100 -0.018 0.000 0.787 104 P CB 0.354 32.042 31.700 -0.019 0.000 0.788 105 N N -4.143 114.542 118.700 -0.025 0.000 2.275 105 N HA -0.059 4.670 4.740 -0.019 0.000 0.236 105 N C -0.765 174.726 175.510 -0.031 0.000 1.154 105 N CA -1.313 51.722 53.050 -0.024 0.000 0.866 105 N CB -0.491 37.983 38.487 -0.022 0.000 1.093 105 N HN -0.375 7.953 8.380 -0.029 0.034 0.515 106 I N 2.610 123.156 120.570 -0.039 0.000 3.138 106 I HA -0.320 3.809 4.170 -0.068 0.000 0.286 106 I C -1.247 174.846 176.117 -0.041 0.000 1.194 106 I CA 1.222 62.489 61.300 -0.054 0.000 1.392 106 I CB -1.202 36.760 38.000 -0.064 0.000 1.476 106 I HN -0.650 7.368 8.210 -0.035 0.170 0.579 107 S N 7.227 122.904 115.700 -0.038 0.000 2.811 107 S HA 0.101 4.558 4.470 -0.020 0.000 0.237 107 S C -0.586 174.001 174.600 -0.022 0.000 1.038 107 S CA 1.190 59.375 58.200 -0.025 0.000 0.881 107 S CB 1.221 64.410 63.200 -0.018 0.000 0.815 107 S HN -0.126 8.158 8.310 -0.044 0.000 0.582 108 D N 1.890 122.275 120.400 -0.025 0.000 2.329 108 D HA 0.211 4.849 4.640 -0.004 0.000 0.232 108 D C 0.318 176.602 176.300 -0.025 0.000 1.088 108 D CA -0.427 53.565 54.000 -0.014 0.000 0.835 108 D CB 0.951 41.747 40.800 -0.005 0.000 1.078 108 D HN 0.029 8.381 8.370 -0.030 0.000 0.495 109 M N 4.577 124.175 119.600 -0.003 0.000 2.099 109 M HA -0.287 4.122 4.480 -0.118 0.000 0.262 109 M C 1.382 177.741 176.300 0.098 0.000 1.067 109 M CA 2.367 57.671 55.300 0.007 0.000 1.124 109 M CB -0.391 32.273 32.600 0.106 0.000 1.353 109 M HN 0.479 8.776 8.290 0.013 0.000 0.410 110 E N -0.118 120.159 120.200 0.128 0.000 2.233 110 E HA -0.336 4.146 4.350 0.219 0.000 0.199 110 E C 1.616 178.276 176.600 0.100 0.000 1.004 110 E CA 2.775 59.259 56.400 0.140 0.000 0.819 110 E CB -0.873 28.875 29.700 0.080 0.000 0.738 110 E HN 0.414 8.831 8.360 0.094 0.000 0.478 111 A N -3.020 119.825 122.820 0.042 0.000 1.930 111 A HA -0.120 4.216 4.320 0.028 0.000 0.215 111 A C 1.673 179.249 177.584 -0.014 0.000 1.176 111 A CA 2.567 54.612 52.037 0.014 0.000 0.632 111 A CB -0.563 18.433 19.000 -0.006 0.000 0.819 111 A HN 0.006 8.037 8.150 0.028 0.136 0.445 112 V N 0.299 120.164 119.914 -0.080 0.000 2.229 112 V HA -0.322 3.712 4.120 -0.143 0.000 0.243 112 V C 1.790 177.792 176.094 -0.152 0.000 1.042 112 V CA 2.796 64.980 62.300 -0.194 0.000 1.000 112 V CB -0.565 31.018 31.823 -0.401 0.000 0.637 112 V HN -0.393 7.643 8.190 -0.080 0.106 0.446 113 W N -1.794 119.496 121.300 -0.016 0.000 2.331 113 W HA -0.377 4.275 4.660 -0.013 0.000 0.291 113 W C 1.751 178.263 176.519 -0.012 0.000 1.214 113 W CA 2.764 60.099 57.345 -0.017 0.000 1.228 113 W CB -0.573 28.870 29.460 -0.028 0.000 1.135 113 W HN -0.185 7.880 8.180 -0.191 0.000 0.537 114 K N -2.431 118.082 120.400 0.188 0.000 1.991 114 K HA -0.314 4.076 4.320 0.117 0.000 0.207 114 K C 1.529 178.171 176.600 0.069 0.000 1.045 114 K CA 3.109 59.462 56.287 0.110 0.000 0.937 114 K CB 0.182 32.727 32.500 0.075 0.000 0.720 114 K HN -0.629 7.607 8.250 0.165 0.113 0.438 115 E N -2.277 117.945 120.200 0.037 0.000 2.118 115 E HA -0.233 4.128 4.350 0.018 0.000 0.195 115 E C 0.901 177.514 176.600 0.022 0.000 0.992 115 E CA 1.350 57.760 56.400 0.016 0.000 0.804 115 E CB 0.383 30.078 29.700 -0.008 0.000 0.741 115 E HN -0.491 7.886 8.360 0.028 0.000 0.458 116 A N 0.806 123.642 122.820 0.027 0.000 2.567 116 A HA -0.197 4.133 4.320 0.016 0.000 0.240 116 A C -0.917 176.706 177.584 0.064 0.000 1.053 116 A CA 0.676 52.737 52.037 0.040 0.000 0.755 116 A CB 0.347 19.383 19.000 0.060 0.000 0.978 116 A HN -0.277 7.871 8.150 0.020 0.013 0.507 117 K N 2.230 122.660 120.400 0.050 0.000 2.118 117 K HA 0.229 4.577 4.320 0.046 0.000 0.264 117 K C 0.015 176.650 176.600 0.058 0.000 1.000 117 K CA -2.543 53.773 56.287 0.047 0.000 0.929 117 K CB -0.091 32.429 32.500 0.033 0.000 1.021 117 K HN -0.096 8.179 8.250 0.041 0.000 0.463 118 P HA -0.059 4.397 4.420 0.059 0.000 0.239 118 P C -0.845 176.481 177.300 0.044 0.000 1.184 118 P CA 1.217 64.346 63.100 0.048 0.000 0.760 118 P CB 0.225 31.945 31.700 0.033 0.000 0.884 119 D N -3.517 116.908 120.400 0.041 0.000 2.367 119 D HA 0.059 4.721 4.640 0.035 0.000 0.207 119 D C 0.254 176.580 176.300 0.045 0.000 1.034 119 D CA 0.847 54.869 54.000 0.037 0.000 0.861 119 D CB 0.439 41.255 40.800 0.028 0.000 0.943 119 D HN 0.298 8.601 8.370 0.040 0.091 0.515 120 E N -1.777 118.456 120.200 0.054 0.000 2.399 120 E HA 0.083 4.471 4.350 0.063 0.000 0.205 120 E C 0.306 176.960 176.600 0.089 0.000 0.906 120 E CA 0.158 56.597 56.400 0.066 0.000 0.998 120 E CB 1.992 31.727 29.700 0.058 0.000 1.002 120 E HN -0.538 7.691 8.360 0.056 0.165 0.501 121 L N 1.475 122.754 121.223 0.095 0.000 2.513 121 L HA -0.241 4.184 4.340 0.141 0.000 0.272 121 L C -0.468 176.464 176.870 0.103 0.000 1.187 121 L CA 0.578 55.492 54.840 0.124 0.000 0.895 121 L CB 0.194 42.343 42.059 0.150 0.000 1.147 121 L HN -0.610 7.671 8.230 0.084 0.000 0.483 122 M N 5.132 124.794 119.600 0.103 0.000 2.188 122 M HA 0.203 4.726 4.480 0.070 0.000 0.357 122 M C -1.205 175.140 176.300 0.076 0.000 1.204 122 M CA -0.543 54.802 55.300 0.075 0.000 1.095 122 M CB 1.008 33.637 32.600 0.048 0.000 1.604 122 M HN -0.178 8.182 8.290 0.117 0.000 0.464 123 D N 1.690 122.129 120.400 0.064 0.000 2.493 123 D HA 0.814 5.662 4.640 0.050 -0.178 0.239 123 D C -0.674 175.666 176.300 0.066 0.000 1.049 123 D CA -1.362 52.669 54.000 0.052 0.000 1.008 123 D CB 3.996 44.813 40.800 0.028 0.000 1.398 123 D HN 0.159 8.568 8.370 0.065 0.000 0.513 124 S N -0.219 115.515 115.700 0.056 0.000 2.547 124 S HA 0.220 4.749 4.470 0.098 0.000 0.281 124 S C -1.428 173.205 174.600 0.054 0.000 1.118 124 S CA -1.330 56.916 58.200 0.076 0.000 0.947 124 S CB 1.926 65.179 63.200 0.088 0.000 1.053 124 S HN 0.048 8.379 8.310 0.035 0.000 0.482 125 K N 7.108 127.535 120.400 0.045 0.000 2.284 125 K HA 0.022 4.361 4.320 0.031 0.000 0.287 125 K C -0.993 175.637 176.600 0.051 0.000 1.081 125 K CA -0.055 56.252 56.287 0.034 0.000 0.910 125 K CB 0.366 32.873 32.500 0.012 0.000 1.088 125 K HN 0.333 8.610 8.250 0.045 0.000 0.478 126 L N 5.101 126.378 121.223 0.090 0.000 2.370 126 L HA 0.390 4.770 4.340 0.067 0.000 0.266 126 L C -2.402 174.540 176.870 0.119 0.000 1.002 126 L CA -1.865 53.040 54.840 0.108 0.000 0.818 126 L CB 4.542 46.696 42.059 0.158 0.000 1.325 126 L HN 0.598 8.888 8.230 0.099 0.000 0.418 127 R N 0.126 120.671 120.500 0.076 0.000 2.562 127 R HA 0.420 4.812 4.340 0.085 0.000 0.298 127 R C -1.839 174.474 176.300 0.021 0.000 0.961 127 R CA -2.365 53.772 56.100 0.060 0.000 0.881 127 R CB 1.770 32.097 30.300 0.046 0.000 1.159 127 R HN 0.373 8.676 8.270 0.055 0.000 0.450 128 C N 3.755 123.033 119.300 -0.037 0.000 2.303 128 C HA 0.277 4.930 4.460 0.044 -0.166 0.341 128 C C -0.458 174.278 174.990 -0.424 0.000 1.244 128 C CA -0.608 58.316 59.018 -0.158 0.000 1.765 128 C CB 0.720 28.255 27.740 -0.342 0.000 2.379 128 C HN 0.548 8.772 8.230 -0.010 0.000 0.530 129 V N 6.837 126.635 119.914 -0.194 0.000 2.370 129 V HA 0.097 4.117 4.120 -0.166 0.000 0.279 129 V C -1.572 174.441 176.094 -0.135 0.000 1.029 129 V CA -1.121 61.088 62.300 -0.152 0.000 0.870 129 V CB 0.889 32.731 31.823 0.032 0.000 0.984 129 V HN 0.276 8.477 8.190 0.018 0.000 0.451 130 F N 6.586 126.636 119.950 0.166 0.000 2.413 130 F HA -0.013 4.715 4.527 0.335 0.000 0.359 130 F C 0.073 176.104 175.800 0.385 0.000 1.122 130 F CA -0.514 57.618 58.000 0.219 0.000 1.160 130 F CB 0.053 38.906 39.000 -0.245 0.000 1.146 130 F HN 0.441 8.844 8.300 0.171 0.000 0.514 131 E N 2.576 123.068 120.200 0.487 0.000 2.243 131 E HA 0.255 4.741 4.350 0.226 0.000 0.260 131 E C -1.001 175.588 176.600 -0.018 0.000 0.985 131 E CA -1.976 54.561 56.400 0.228 0.000 0.858 131 E CB 3.328 33.098 29.700 0.116 0.000 1.210 131 E HN 0.636 9.175 8.360 0.482 0.110 0.411 132 M N -0.063 119.455 119.600 -0.137 0.000 2.472 132 M HA 0.300 4.416 4.480 -0.606 0.000 0.331 132 M C -1.571 174.607 176.300 -0.204 0.000 1.170 132 M CA -2.716 52.390 55.300 -0.322 0.000 1.009 132 M CB 0.309 32.752 32.600 -0.261 0.000 1.672 132 M HN 0.261 8.523 8.290 -0.045 0.000 0.453 133 P HA -0.027 4.322 4.420 -0.118 0.000 0.223 133 P C -1.090 176.144 177.300 -0.110 0.000 1.151 133 P CA 0.749 63.759 63.100 -0.149 0.000 0.787 133 P CB 0.401 32.006 31.700 -0.158 0.000 0.788 134 N N 0.521 119.151 118.700 -0.118 0.000 2.349 134 N HA -0.244 4.451 4.740 -0.075 0.000 0.296 134 N C -0.107 175.368 175.510 -0.060 0.000 1.304 134 N CA 0.955 53.955 53.050 -0.082 0.000 1.051 134 N CB -0.651 37.789 38.487 -0.079 0.000 1.466 134 N HN -0.155 8.095 8.380 -0.155 0.037 0.487 135 E N 3.538 123.707 120.200 -0.051 0.000 2.369 135 E HA -0.106 4.222 4.350 -0.037 0.000 0.255 135 E C -0.571 176.011 176.600 -0.030 0.000 1.172 135 E CA -0.716 55.661 56.400 -0.038 0.000 0.932 135 E CB 0.567 30.245 29.700 -0.036 0.000 1.040 135 E HN -0.126 8.196 8.360 -0.055 0.005 0.454 136 N N -0.327 118.359 118.700 -0.023 0.000 2.606 136 N HA -0.057 4.672 4.740 -0.019 0.000 0.208 136 N C -1.500 174.000 175.510 -0.016 0.000 1.046 136 N CA 0.469 53.508 53.050 -0.018 0.000 0.891 136 N CB 0.894 39.373 38.487 -0.013 0.000 1.344 136 N HN 0.218 8.585 8.380 -0.022 0.000 0.437 137 D N -0.172 120.218 120.400 -0.016 0.000 2.763 137 D HA 0.128 4.759 4.640 -0.015 0.000 0.235 137 D C -1.153 175.137 176.300 -0.016 0.000 1.334 137 D CA -0.454 53.537 54.000 -0.015 0.000 0.950 137 D CB 1.333 42.126 40.800 -0.012 0.000 1.433 137 D HN -0.199 8.161 8.370 -0.017 0.000 0.580 138 K N 3.484 123.874 120.400 -0.017 0.000 2.600 138 K HA -0.236 4.072 4.320 -0.020 0.000 0.280 138 K C -0.978 175.612 176.600 -0.016 0.000 0.971 138 K CA 0.741 57.017 56.287 -0.018 0.000 1.053 138 K CB 0.568 33.058 32.500 -0.017 0.000 0.856 138 K HN 0.278 8.518 8.250 -0.017 0.000 0.495 139 L N 3.068 124.281 121.223 -0.018 0.000 2.362 139 L HA 0.326 4.658 4.340 -0.014 0.000 0.275 139 L C -0.837 176.023 176.870 -0.016 0.000 0.998 139 L CA 0.162 54.992 54.840 -0.016 0.000 0.820 139 L CB 1.431 43.479 42.059 -0.017 0.000 1.270 139 L HN 0.124 8.342 8.230 -0.020 0.000 0.415 140 N N 4.484 123.176 118.700 -0.014 0.000 2.474 140 N HA 0.014 4.745 4.740 -0.015 0.000 0.224 140 N C -1.063 174.439 175.510 -0.013 0.000 1.092 140 N CA 0.256 53.297 53.050 -0.014 0.000 0.844 140 N CB 1.094 39.574 38.487 -0.012 0.000 1.381 140 N HN 0.383 8.755 8.380 -0.013 0.000 0.458 141 D N -2.264 118.129 120.400 -0.012 0.000 2.622 141 D HA 0.073 4.706 4.640 -0.012 0.000 0.255 141 D C -1.501 174.793 176.300 -0.010 0.000 1.246 141 D CA -0.176 53.818 54.000 -0.011 0.000 0.795 141 D CB 1.977 42.771 40.800 -0.010 0.000 1.369 141 D HN -0.570 7.793 8.370 -0.012 0.000 0.425 142 S N 0.908 116.602 115.700 -0.009 0.000 2.667 142 S HA 0.182 4.647 4.470 -0.008 0.000 0.251 142 S C -0.680 173.916 174.600 -0.007 0.000 1.075 142 S CA 0.137 58.332 58.200 -0.008 0.000 1.130 142 S CB 0.518 63.713 63.200 -0.008 0.000 0.795 142 S HN 0.167 8.471 8.310 -0.010 0.000 0.462 143 G N 1.692 110.488 108.800 -0.007 0.000 3.178 143 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.134 143 G HA3 -0.042 3.914 3.960 -0.005 0.000 0.134 143 G C -2.928 171.969 174.900 -0.006 0.000 1.143 143 G CA 0.588 45.684 45.100 -0.006 0.000 1.487 143 G HN -0.371 7.808 8.290 -0.007 0.106 0.711 144 P HA 0.450 4.867 4.420 -0.005 0.000 0.272 144 P C -1.137 176.159 177.300 -0.006 0.000 1.240 144 P CA -0.423 62.674 63.100 -0.006 0.000 0.791 144 P CB 0.994 32.691 31.700 -0.005 0.000 0.978 145 S N -0.543 115.153 115.700 -0.006 0.000 2.441 145 S HA -0.025 4.440 4.470 -0.007 0.000 0.224 145 S C 0.210 174.806 174.600 -0.007 0.000 1.043 145 S CA 1.190 59.386 58.200 -0.007 0.000 0.948 145 S CB -0.481 62.715 63.200 -0.006 0.000 0.810 145 S HN 0.396 8.702 8.310 -0.006 0.000 0.504 146 S N 1.006 116.703 115.700 -0.006 0.000 2.549 146 S HA 0.092 4.558 4.470 -0.006 0.000 0.278 146 S C 0.497 175.093 174.600 -0.007 0.000 1.344 146 S CA 0.866 59.062 58.200 -0.006 0.000 1.025 146 S CB 0.287 63.484 63.200 -0.005 0.000 0.851 146 S HN -0.028 8.278 8.310 -0.006 0.000 0.530 147 G N 0.000 108.796 108.800 -0.007 0.000 5.446 147 G HA2 0.000 nan 3.960 nan 0.000 0.244 147 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 147 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 147 G HN 0.000 8.286 8.290 -0.006 0.000 0.925