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 1v95_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPVD CSVIVVNKQT KDYAESVGRK VRDLGMVVDL IFLNTEVSLS DATA SEQUENCE QALEDVSRGG SPFAIVITQQ HQIHRSCTVN IMFGTPQEHR NMPQADAMVL DATA SEQUENCE VARNYERYKN ECREKEREEI ARQASGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -2.020 113.681 115.700 0.001 0.000 4.476 2 S HA 0.317 4.788 4.470 0.001 0.000 0.193 2 S C 0.512 175.113 174.600 0.002 0.000 1.131 2 S CA 0.605 58.806 58.200 0.002 0.000 1.198 2 S CB 0.919 64.120 63.200 0.002 0.000 1.566 2 S HN 0.273 8.584 8.310 0.002 0.000 0.507 3 S N -1.009 114.692 115.700 0.003 0.000 3.916 3 S HA 0.368 4.840 4.470 0.003 0.000 0.231 3 S C -1.180 173.422 174.600 0.004 0.000 1.161 3 S CA 0.764 58.966 58.200 0.003 0.000 0.938 3 S CB 1.729 64.931 63.200 0.004 0.000 1.170 3 S HN 0.053 8.364 8.310 0.003 0.000 0.508 4 G N 2.551 111.354 108.800 0.004 0.000 3.129 4 G HA2 -0.145 3.817 3.960 0.004 0.000 0.385 4 G HA3 -0.145 3.818 3.960 0.004 0.000 0.385 4 G C -0.407 174.497 174.900 0.006 0.000 1.046 4 G CA -0.443 44.660 45.100 0.005 0.000 0.933 4 G HN -0.387 7.906 8.290 0.004 0.000 0.424 5 S N 1.341 117.045 115.700 0.006 0.000 2.341 5 S HA 0.070 4.545 4.470 0.008 0.000 0.216 5 S C 0.481 175.086 174.600 0.009 0.000 1.034 5 S CA 1.330 59.535 58.200 0.008 0.000 0.964 5 S CB 0.749 63.954 63.200 0.008 0.000 0.882 5 S HN 0.327 8.641 8.310 0.006 0.000 0.469 6 S N -2.603 113.101 115.700 0.008 0.000 5.361 6 S HA 0.022 4.496 4.470 0.007 0.000 0.140 6 S C -1.307 173.296 174.600 0.004 0.000 1.100 6 S CA 0.226 58.430 58.200 0.007 0.000 1.373 6 S CB 0.925 64.130 63.200 0.009 0.000 1.803 6 S HN -0.207 8.107 8.310 0.007 0.000 0.495 7 G N 1.588 110.391 108.800 0.005 0.000 2.587 7 G HA2 -0.106 3.856 3.960 0.004 0.000 0.212 7 G HA3 -0.106 3.856 3.960 0.003 0.000 0.212 7 G C -3.116 171.785 174.900 0.001 0.000 1.327 7 G CA -0.716 44.386 45.100 0.003 0.000 0.898 7 G HN -0.435 7.859 8.290 0.006 0.000 0.551 8 P HA 0.017 4.433 4.420 -0.008 0.000 0.280 8 P C -1.447 175.841 177.300 -0.020 0.000 1.244 8 P CA -0.460 62.636 63.100 -0.007 0.000 0.784 8 P CB 0.648 32.348 31.700 0.000 0.000 0.913 9 V N 4.024 123.917 119.914 -0.035 0.000 2.333 9 V HA 0.007 4.100 4.120 -0.044 0.000 0.274 9 V C 0.200 176.233 176.094 -0.103 0.000 1.028 9 V CA -0.776 61.493 62.300 -0.052 0.000 0.851 9 V CB 1.617 33.418 31.823 -0.038 0.000 1.000 9 V HN -0.339 7.832 8.190 -0.031 0.000 0.456 10 D N 7.979 128.302 120.400 -0.129 0.000 2.170 10 D HA -0.303 4.140 4.640 -0.329 0.000 0.193 10 D C -0.442 175.703 176.300 -0.259 0.000 1.004 10 D CA 3.934 57.782 54.000 -0.253 0.000 0.860 10 D CB 0.302 40.962 40.800 -0.233 0.000 0.931 10 D HN 0.704 9.019 8.370 -0.091 0.000 0.448 11 C N -2.007 117.226 119.300 -0.112 0.000 2.781 11 C HA 0.515 5.241 4.460 0.045 -0.239 0.348 11 C C -1.872 173.104 174.990 -0.024 0.000 1.051 11 C CA -1.470 57.544 59.018 -0.007 0.000 1.347 11 C CB 1.407 29.178 27.740 0.053 0.000 1.846 11 C HN 0.158 8.329 8.230 -0.104 -0.003 0.473 12 S N 7.314 123.006 115.700 -0.014 0.000 2.537 12 S HA 0.236 4.686 4.470 -0.034 0.000 0.275 12 S C -1.413 173.169 174.600 -0.029 0.000 1.272 12 S CA -0.246 57.939 58.200 -0.025 0.000 1.050 12 S CB 1.393 64.582 63.200 -0.019 0.000 0.961 12 S HN 0.429 8.738 8.310 -0.001 0.000 0.496 13 V N 7.093 126.976 119.914 -0.053 0.000 2.407 13 V HA -0.018 4.172 4.120 -0.055 -0.103 0.278 13 V C -1.405 174.633 176.094 -0.093 0.000 1.037 13 V CA 0.027 62.284 62.300 -0.071 0.000 0.900 13 V CB 0.722 32.493 31.823 -0.086 0.000 0.983 13 V HN 0.970 9.011 8.190 -0.058 0.114 0.459 14 I N 8.069 128.596 120.570 -0.072 0.000 2.312 14 I HA 0.142 4.259 4.170 -0.088 0.000 0.290 14 I C -2.045 174.023 176.117 -0.081 0.000 1.008 14 I CA -2.204 59.054 61.300 -0.070 0.000 1.226 14 I CB -0.070 37.912 38.000 -0.030 0.000 1.371 14 I HN 1.242 9.288 8.210 -0.056 0.130 0.468 15 V N 9.140 128.968 119.914 -0.143 0.000 2.385 15 V HA 0.449 4.535 4.120 -0.057 0.000 0.277 15 V C -0.689 175.361 176.094 -0.075 0.000 1.012 15 V CA -2.076 60.142 62.300 -0.137 0.000 0.832 15 V CB 1.854 33.509 31.823 -0.280 0.000 1.028 15 V HN 0.329 8.408 8.190 -0.185 0.000 0.436 16 V N 7.713 127.624 119.914 -0.005 0.000 2.358 16 V HA -0.204 3.937 4.120 0.036 0.000 0.246 16 V C -0.670 175.461 176.094 0.061 0.000 1.047 16 V CA 1.557 63.875 62.300 0.030 0.000 1.035 16 V CB 0.128 31.968 31.823 0.029 0.000 0.658 16 V HN -0.345 7.848 8.190 0.005 0.000 0.452 17 N N -1.750 116.980 118.700 0.050 0.000 2.381 17 N HA -0.094 4.685 4.740 0.064 0.000 0.254 17 N C 0.835 176.429 175.510 0.140 0.000 1.264 17 N CA 0.528 53.618 53.050 0.067 0.000 0.942 17 N CB 1.411 39.915 38.487 0.029 0.000 1.190 17 N HN -0.194 8.203 8.380 0.029 0.000 0.495 18 K N -1.186 119.300 120.400 0.143 0.000 2.240 18 K HA 0.053 4.615 4.320 0.403 0.000 0.202 18 K C 1.082 177.785 176.600 0.171 0.000 1.053 18 K CA 1.563 57.979 56.287 0.215 0.000 0.973 18 K CB 0.082 32.654 32.500 0.120 0.000 0.924 18 K HN 0.221 8.526 8.250 0.092 0.000 0.477 19 Q N -0.766 119.087 119.800 0.089 0.000 2.197 19 Q HA -0.280 4.096 4.340 0.059 0.000 0.211 19 Q C 1.530 177.578 176.000 0.079 0.000 0.993 19 Q CA 3.144 58.983 55.803 0.060 0.000 0.883 19 Q CB -0.126 28.623 28.738 0.018 0.000 0.916 19 Q HN 0.220 8.529 8.270 0.065 0.000 0.418 20 T N -7.999 106.600 114.554 0.074 0.000 3.467 20 T HA 0.038 4.442 4.350 0.090 0.000 0.232 20 T C -0.150 174.661 174.700 0.185 0.000 0.876 20 T CA -0.821 61.329 62.100 0.084 0.000 0.939 20 T CB -1.283 67.562 68.868 -0.038 0.000 1.165 20 T HN -0.058 8.212 8.240 0.063 0.008 0.615 21 K N 2.278 122.825 120.400 0.246 0.000 2.128 21 K HA -0.126 4.473 4.320 0.465 0.000 0.202 21 K C 0.856 177.609 176.600 0.255 0.000 1.050 21 K CA 3.056 59.568 56.287 0.375 0.000 0.966 21 K CB 0.609 33.340 32.500 0.386 0.000 0.759 21 K HN -0.396 7.883 8.250 0.199 0.090 0.454 22 D N -1.124 119.391 120.400 0.192 0.000 2.144 22 D HA -0.124 4.590 4.640 0.124 0.000 0.207 22 D C 1.251 177.637 176.300 0.143 0.000 0.970 22 D CA 3.236 57.321 54.000 0.141 0.000 0.853 22 D CB -0.230 40.637 40.800 0.111 0.000 1.007 22 D HN -0.310 8.168 8.370 0.179 0.000 0.469 23 Y N -0.201 120.120 120.300 0.035 0.000 2.139 23 Y HA -0.487 4.072 4.550 0.015 0.000 0.282 23 Y C 0.582 176.484 175.900 0.003 0.000 1.179 23 Y CA 3.337 61.448 58.100 0.019 0.000 1.161 23 Y CB -0.168 38.305 38.460 0.023 0.000 0.970 23 Y HN -0.036 8.423 8.280 0.297 0.000 0.511 24 A N -3.889 119.108 122.820 0.295 0.000 1.968 24 A HA -0.234 4.138 4.320 0.087 0.000 0.217 24 A C 2.002 179.579 177.584 -0.011 0.000 1.169 24 A CA 2.530 54.641 52.037 0.123 0.000 0.638 24 A CB -0.836 18.216 19.000 0.086 0.000 0.812 24 A HN -0.495 7.863 8.150 0.348 0.001 0.446 25 E N -2.631 117.588 120.200 0.032 0.000 2.401 25 E HA -0.282 4.079 4.350 0.017 0.000 0.199 25 E C 1.913 178.497 176.600 -0.027 0.000 1.023 25 E CA 2.685 59.098 56.400 0.022 0.000 0.859 25 E CB -0.307 29.436 29.700 0.072 0.000 0.780 25 E HN -0.320 7.983 8.360 0.091 0.111 0.523 26 S N -0.114 115.539 115.700 -0.078 0.000 2.357 26 S HA -0.107 4.319 4.470 -0.075 0.000 0.209 26 S C 1.694 176.212 174.600 -0.138 0.000 1.023 26 S CA 2.477 60.608 58.200 -0.115 0.000 0.933 26 S CB 0.411 63.511 63.200 -0.166 0.000 0.897 26 S HN -0.721 7.347 8.310 -0.098 0.183 0.529 27 V N 2.642 122.430 119.914 -0.210 0.000 2.418 27 V HA -0.414 3.600 4.120 -0.176 0.000 0.258 27 V C 1.466 177.491 176.094 -0.114 0.000 1.088 27 V CA 3.242 65.434 62.300 -0.180 0.000 1.091 27 V CB -0.451 31.247 31.823 -0.208 0.000 0.669 27 V HN -0.670 7.332 8.190 -0.314 0.000 0.461 28 G N -3.157 105.587 108.800 -0.094 0.000 2.394 28 G HA2 -0.257 3.661 3.960 -0.070 0.000 0.214 28 G HA3 -0.257 3.666 3.960 -0.061 0.000 0.214 28 G C 0.550 175.411 174.900 -0.064 0.000 1.176 28 G CA 1.702 46.759 45.100 -0.071 0.000 0.786 28 G HN -0.073 8.141 8.290 -0.096 0.018 0.533 29 R N 0.661 121.126 120.500 -0.058 0.000 2.148 29 R HA -0.334 3.980 4.340 -0.043 0.000 0.227 29 R C 1.902 178.168 176.300 -0.057 0.000 1.103 29 R CA 2.433 58.504 56.100 -0.049 0.000 0.983 29 R CB -0.843 29.435 30.300 -0.038 0.000 0.874 29 R HN -0.601 7.555 8.270 -0.060 0.078 0.451 30 K N -0.694 119.664 120.400 -0.071 0.000 2.063 30 K HA -0.254 4.030 4.320 -0.060 0.000 0.208 30 K C 2.215 178.772 176.600 -0.070 0.000 1.048 30 K CA 2.938 59.183 56.287 -0.071 0.000 0.928 30 K CB -0.408 32.041 32.500 -0.086 0.000 0.713 30 K HN 0.403 8.387 8.250 -0.082 0.217 0.442 31 V N -3.185 116.681 119.914 -0.080 0.000 2.626 31 V HA -0.313 3.751 4.120 -0.092 0.000 0.252 31 V C 2.110 178.136 176.094 -0.112 0.000 1.067 31 V CA 3.404 65.647 62.300 -0.095 0.000 1.081 31 V CB -0.484 31.285 31.823 -0.090 0.000 0.686 31 V HN -0.776 7.282 8.190 -0.081 0.083 0.468 32 R N -0.479 119.969 120.500 -0.086 0.000 2.119 32 R HA -0.082 4.457 4.340 -0.100 -0.259 0.222 32 R C 2.807 179.072 176.300 -0.058 0.000 1.088 32 R CA 2.916 58.970 56.100 -0.076 0.000 0.984 32 R CB -0.383 29.885 30.300 -0.053 0.000 0.884 32 R HN -0.633 7.433 8.270 -0.073 0.160 0.447 33 D N 0.521 120.892 120.400 -0.048 0.000 2.309 33 D HA -0.188 4.438 4.640 -0.022 0.000 0.212 33 D C 0.647 176.934 176.300 -0.021 0.000 0.968 33 D CA 2.690 56.672 54.000 -0.030 0.000 0.882 33 D CB -0.099 40.684 40.800 -0.028 0.000 0.918 33 D HN -0.095 8.134 8.370 -0.053 0.109 0.503 34 L N -3.266 117.933 121.223 -0.041 0.000 2.509 34 L HA 0.212 4.562 4.340 0.017 0.000 0.222 34 L C 0.775 177.642 176.870 -0.006 0.000 1.123 34 L CA -0.011 54.819 54.840 -0.017 0.000 0.856 34 L CB 0.507 42.544 42.059 -0.036 0.000 0.985 34 L HN -0.797 7.222 8.230 -0.068 0.170 0.456 35 G N -2.646 106.124 108.800 -0.050 0.000 2.141 35 G HA2 -0.380 3.603 3.960 -0.009 0.000 0.195 35 G HA3 -0.380 3.619 3.960 0.065 0.000 0.195 35 G C -1.494 173.330 174.900 -0.126 0.000 1.012 35 G CA -0.138 44.951 45.100 -0.018 0.000 0.696 35 G HN -0.013 8.028 8.290 -0.066 0.210 0.508 36 M N -0.817 118.622 119.600 -0.269 0.000 2.294 36 M HA 0.252 4.624 4.480 -0.397 -0.130 0.335 36 M C -0.558 175.630 176.300 -0.187 0.000 1.079 36 M CA -0.811 54.256 55.300 -0.389 0.000 0.982 36 M CB 3.200 35.433 32.600 -0.611 0.000 1.651 36 M HN -0.752 7.409 8.290 -0.216 0.000 0.437 37 V N 4.699 124.535 119.914 -0.130 0.000 2.529 37 V HA -0.185 3.899 4.120 -0.059 0.000 0.292 37 V C -1.439 174.606 176.094 -0.083 0.000 1.028 37 V CA 1.664 63.919 62.300 -0.076 0.000 1.074 37 V CB 0.196 31.993 31.823 -0.042 0.000 0.958 37 V HN 0.463 8.918 8.190 -0.119 -0.336 0.481 38 V N 6.440 126.317 119.914 -0.061 0.000 2.876 38 V HA 0.519 4.800 4.120 -0.056 -0.194 0.312 38 V C -1.187 174.886 176.094 -0.035 0.000 1.085 38 V CA -2.237 60.030 62.300 -0.054 0.000 0.945 38 V CB 4.078 35.865 31.823 -0.061 0.000 1.017 38 V HN -0.163 7.997 8.190 -0.050 0.000 0.428 39 D N 4.097 124.478 120.400 -0.033 0.000 2.559 39 D HA 0.227 4.862 4.640 -0.008 0.000 0.250 39 D C -2.377 173.900 176.300 -0.039 0.000 1.135 39 D CA -1.328 52.660 54.000 -0.020 0.000 0.955 39 D CB 3.823 44.617 40.800 -0.010 0.000 1.442 39 D HN 0.105 8.452 8.370 -0.039 0.000 0.471 40 L N 0.714 121.919 121.223 -0.031 0.000 2.333 40 L HA 0.333 4.702 4.340 -0.163 -0.126 0.280 40 L C -0.872 175.927 176.870 -0.118 0.000 1.004 40 L CA -0.462 54.304 54.840 -0.123 0.000 0.820 40 L CB 2.528 44.511 42.059 -0.126 0.000 1.247 40 L HN 0.215 8.452 8.230 0.012 0.000 0.416 41 I N 5.547 125.997 120.570 -0.200 0.000 2.328 41 I HA 0.145 4.320 4.170 0.008 0.000 0.287 41 I C -1.922 174.080 176.117 -0.192 0.000 1.012 41 I CA -0.667 60.572 61.300 -0.101 0.000 1.195 41 I CB 1.522 39.493 38.000 -0.049 0.000 1.350 41 I HN 0.786 8.854 8.210 -0.237 0.000 0.464 42 F N 6.866 126.828 119.950 0.020 0.000 2.405 42 F HA 0.480 5.230 4.527 0.024 -0.209 0.355 42 F C 0.531 176.341 175.800 0.017 0.000 1.121 42 F CA -0.969 57.043 58.000 0.020 0.000 1.112 42 F CB 1.501 40.511 39.000 0.018 0.000 1.126 42 F HN 0.369 8.841 8.300 0.287 0.000 0.481 43 L N 5.771 127.097 121.223 0.171 0.000 2.935 43 L HA 0.220 4.623 4.340 0.105 0.000 0.243 43 L C -0.991 175.942 176.870 0.105 0.000 1.313 43 L CA -1.281 53.624 54.840 0.109 0.000 0.969 43 L CB -0.490 41.605 42.059 0.061 0.000 1.320 43 L HN -0.107 8.210 8.230 0.145 0.000 0.511 44 N N 2.231 121.006 118.700 0.125 0.000 2.394 44 N HA -0.181 4.616 4.740 0.095 0.000 0.288 44 N C 0.350 175.892 175.510 0.053 0.000 1.272 44 N CA 0.364 53.466 53.050 0.087 0.000 1.004 44 N CB -1.020 37.504 38.487 0.063 0.000 1.393 44 N HN -0.291 8.182 8.380 0.155 0.000 0.488 45 T N -0.058 114.523 114.554 0.046 0.000 3.946 45 T HA -0.483 3.885 4.350 0.029 0.000 0.356 45 T C -2.102 172.616 174.700 0.030 0.000 0.758 45 T CA 2.024 64.143 62.100 0.031 0.000 1.911 45 T CB -0.876 68.006 68.868 0.023 0.000 1.835 45 T HN 0.097 8.366 8.240 0.050 0.000 0.807 46 E N 0.094 120.316 120.200 0.037 0.000 2.275 46 E HA 0.226 4.592 4.350 0.027 0.000 0.270 46 E C -0.583 176.036 176.600 0.033 0.000 0.882 46 E CA -1.107 55.313 56.400 0.034 0.000 0.758 46 E CB 2.272 31.996 29.700 0.039 0.000 1.195 46 E HN -0.700 7.601 8.360 0.044 0.086 0.419 47 V N 1.189 121.119 119.914 0.026 0.000 0.747 47 V HA -0.440 3.692 4.120 0.020 0.000 0.099 47 V C -1.581 174.526 176.094 0.023 0.000 0.790 47 V CA 1.153 63.467 62.300 0.023 0.000 3.086 47 V CB -0.614 31.224 31.823 0.025 0.000 0.264 47 V HN 0.031 8.235 8.190 0.023 0.000 0.072 48 S N -2.422 113.291 115.700 0.022 0.000 2.806 48 S HA 0.331 4.814 4.470 0.022 0.000 0.306 48 S C 0.104 174.717 174.600 0.021 0.000 1.167 48 S CA -0.717 57.495 58.200 0.021 0.000 0.847 48 S CB 2.354 65.565 63.200 0.018 0.000 1.216 48 S HN -0.318 8.005 8.310 0.021 0.000 0.532 49 L N 1.535 122.771 121.223 0.021 0.000 1.976 49 L HA -0.300 4.051 4.340 0.018 0.000 0.209 49 L C 1.181 178.062 176.870 0.019 0.000 1.071 49 L CA 3.379 58.231 54.840 0.020 0.000 0.746 49 L CB -0.389 41.685 42.059 0.024 0.000 0.890 49 L HN 0.416 8.659 8.230 0.021 0.000 0.432 50 S N -1.023 114.688 115.700 0.019 0.000 2.380 50 S HA -0.395 4.086 4.470 0.019 0.000 0.229 50 S C 1.433 176.044 174.600 0.018 0.000 1.050 50 S CA 3.381 61.592 58.200 0.018 0.000 1.100 50 S CB -1.004 62.206 63.200 0.016 0.000 0.984 50 S HN -0.113 8.208 8.310 0.019 0.000 0.434 51 Q N 0.606 120.416 119.800 0.018 0.000 2.197 51 Q HA -0.344 4.007 4.340 0.017 0.000 0.211 51 Q C 2.280 178.291 176.000 0.018 0.000 0.993 51 Q CA 3.540 59.354 55.803 0.018 0.000 0.883 51 Q CB -0.893 27.856 28.738 0.019 0.000 0.916 51 Q HN 0.408 8.688 8.270 0.018 0.000 0.418 52 A N -1.216 121.614 122.820 0.018 0.000 1.903 52 A HA -0.113 4.217 4.320 0.017 0.000 0.213 52 A C 1.958 179.552 177.584 0.016 0.000 1.185 52 A CA 2.622 54.668 52.037 0.016 0.000 0.628 52 A CB -0.591 18.415 19.000 0.011 0.000 0.830 52 A HN 0.257 8.275 8.150 0.018 0.142 0.446 53 L N -1.502 119.732 121.223 0.018 0.000 2.079 53 L HA -0.521 3.832 4.340 0.022 0.000 0.210 53 L C 2.001 178.884 176.870 0.023 0.000 1.081 53 L CA 3.321 58.173 54.840 0.021 0.000 0.752 53 L CB -0.571 41.502 42.059 0.022 0.000 0.896 53 L HN 0.226 8.269 8.230 0.018 0.198 0.433 54 E N -0.705 119.507 120.200 0.021 0.000 2.077 54 E HA -0.486 3.878 4.350 0.023 0.000 0.193 54 E C 1.508 178.120 176.600 0.021 0.000 0.989 54 E CA 3.467 59.880 56.400 0.021 0.000 0.800 54 E CB -0.275 29.436 29.700 0.019 0.000 0.746 54 E HN 0.762 9.017 8.360 0.020 0.116 0.452 55 D N -0.809 119.602 120.400 0.019 0.000 2.234 55 D HA -0.121 4.530 4.640 0.018 0.000 0.205 55 D C 2.652 178.963 176.300 0.017 0.000 0.962 55 D CA 2.348 56.358 54.000 0.018 0.000 0.855 55 D CB -0.082 40.727 40.800 0.017 0.000 0.951 55 D HN -0.710 7.577 8.370 0.018 0.094 0.500 56 V N 0.650 120.576 119.914 0.019 0.000 2.261 56 V HA -0.519 3.608 4.120 0.012 0.000 0.246 56 V C 1.639 177.748 176.094 0.024 0.000 1.047 56 V CA 4.465 66.776 62.300 0.018 0.000 1.015 56 V CB -0.326 31.511 31.823 0.022 0.000 0.642 56 V HN 0.231 8.197 8.190 0.019 0.235 0.446 57 S N -0.231 115.488 115.700 0.033 0.000 2.335 57 S HA -0.217 4.284 4.470 0.051 0.000 0.216 57 S C 2.763 177.385 174.600 0.036 0.000 1.032 57 S CA 3.385 61.610 58.200 0.043 0.000 1.000 57 S CB 0.262 63.490 63.200 0.046 0.000 0.928 57 S HN -0.298 8.031 8.310 0.032 0.000 0.434 58 R N 1.227 121.745 120.500 0.029 0.000 2.154 58 R HA -0.244 4.112 4.340 0.027 0.000 0.248 58 R C 1.835 178.148 176.300 0.021 0.000 1.155 58 R CA 2.370 58.485 56.100 0.025 0.000 0.979 58 R CB -0.713 29.600 30.300 0.021 0.000 0.869 58 R HN -0.225 8.062 8.270 0.028 0.000 0.452 59 G N -3.131 105.680 108.800 0.018 0.000 2.421 59 G HA2 -0.076 3.891 3.960 0.012 0.000 0.217 59 G HA3 -0.076 3.972 3.960 0.010 -0.082 0.217 59 G C -0.429 174.477 174.900 0.012 0.000 1.143 59 G CA 0.015 45.123 45.100 0.013 0.000 0.784 59 G HN -0.039 8.048 8.290 0.019 0.214 0.541 60 G N -0.817 107.992 108.800 0.016 0.000 2.428 60 G HA2 -0.255 3.743 3.960 0.031 0.000 0.199 60 G HA3 -0.255 3.713 3.960 0.012 0.000 0.199 60 G C -0.113 174.785 174.900 -0.003 0.000 1.005 60 G CA -0.574 44.536 45.100 0.017 0.000 0.671 60 G HN -0.222 7.929 8.290 0.021 0.152 0.485 61 S N 4.306 119.995 115.700 -0.018 0.000 3.106 61 S HA 0.008 4.624 4.470 -0.101 -0.206 0.363 61 S C -0.732 173.840 174.600 -0.048 0.000 1.191 61 S CA -1.231 56.938 58.200 -0.053 0.000 1.191 61 S CB 0.491 63.678 63.200 -0.023 0.000 0.884 61 S HN -0.414 7.833 8.310 -0.008 0.059 0.526 62 P HA 0.028 4.500 4.420 0.088 0.000 0.219 62 P C -1.181 176.187 177.300 0.114 0.000 1.154 62 P CA 1.365 64.380 63.100 -0.141 0.000 0.826 62 P CB 0.614 31.938 31.700 -0.627 0.000 0.795 63 F N -2.625 117.304 119.950 -0.036 0.000 2.495 63 F HA 0.413 5.057 4.527 -0.027 -0.133 0.327 63 F C -1.888 173.881 175.800 -0.050 0.000 1.103 63 F CA -3.715 54.257 58.000 -0.047 0.000 0.949 63 F CB 2.133 41.083 39.000 -0.083 0.000 1.142 63 F HN -0.624 7.515 8.300 -0.269 0.000 0.457 64 A N 2.214 125.122 122.820 0.147 0.000 2.335 64 A HA 0.843 5.386 4.320 0.043 -0.196 0.304 64 A C -1.830 175.762 177.584 0.014 0.000 1.118 64 A CA -1.852 50.219 52.037 0.057 0.000 0.757 64 A CB 2.968 21.994 19.000 0.043 0.000 1.188 64 A HN 0.346 8.582 8.150 0.144 0.000 0.460 65 I N 4.550 125.112 120.570 -0.013 0.000 2.385 65 I HA 0.228 4.513 4.170 -0.062 -0.152 0.294 65 I C -1.208 174.874 176.117 -0.058 0.000 0.988 65 I CA -0.577 60.693 61.300 -0.050 0.000 1.265 65 I CB 2.883 40.848 38.000 -0.058 0.000 1.388 65 I HN 1.009 9.098 8.210 -0.011 0.114 0.480 66 V N 7.725 127.579 119.914 -0.100 0.000 2.427 66 V HA 0.239 4.435 4.120 -0.036 -0.098 0.286 66 V C -1.912 174.096 176.094 -0.144 0.000 1.034 66 V CA -0.563 61.681 62.300 -0.093 0.000 0.893 66 V CB 2.376 34.160 31.823 -0.066 0.000 0.982 66 V HN -0.230 7.954 8.190 -0.139 -0.078 0.452 67 I N 5.079 125.652 120.570 0.004 0.000 2.785 67 I HA 0.381 4.600 4.170 0.082 0.000 0.302 67 I C -1.598 174.613 176.117 0.156 0.000 1.069 67 I CA -1.872 59.480 61.300 0.087 0.000 1.045 67 I CB 3.253 41.306 38.000 0.089 0.000 1.236 67 I HN 0.827 9.047 8.210 0.017 0.000 0.429 68 T N 1.106 115.745 114.554 0.143 0.000 2.774 68 T HA 0.175 4.531 4.350 0.010 0.000 0.325 68 T C -0.088 174.565 174.700 -0.078 0.000 1.753 68 T CA -0.951 61.175 62.100 0.044 0.000 1.024 68 T CB 1.909 70.823 68.868 0.078 0.000 1.628 68 T HN 0.058 8.356 8.240 0.097 0.000 0.497 69 Q N 3.861 123.605 119.800 -0.092 0.000 1.991 69 Q HA -0.486 3.764 4.340 -0.150 0.000 0.213 69 Q C 1.798 177.707 176.000 -0.152 0.000 1.022 69 Q CA 5.113 60.842 55.803 -0.125 0.000 0.877 69 Q CB -0.254 28.433 28.738 -0.084 0.000 0.970 69 Q HN 0.525 8.760 8.270 -0.059 0.000 0.414 70 Q N -2.118 117.603 119.800 -0.132 0.000 1.998 70 Q HA -0.362 3.898 4.340 -0.132 0.000 0.209 70 Q C 2.267 178.234 176.000 -0.054 0.000 1.002 70 Q CA 3.368 59.103 55.803 -0.113 0.000 0.858 70 Q CB -0.653 28.022 28.738 -0.104 0.000 0.932 70 Q HN 0.534 8.730 8.270 -0.123 0.000 0.416 71 H N -1.914 117.156 119.070 -0.000 0.000 2.437 71 H HA -0.307 4.365 4.556 0.135 -0.036 0.296 71 H C 2.906 178.160 175.328 -0.123 0.000 1.121 71 H CA 3.260 59.317 56.048 0.016 0.000 1.255 71 H CB -0.558 29.212 29.762 0.013 0.000 1.366 71 H HN 0.307 8.441 8.280 -0.244 0.000 0.512 72 Q N -0.661 118.958 119.800 -0.302 0.000 2.050 72 Q HA -0.308 3.142 4.340 -1.484 0.000 0.202 72 Q C 1.958 177.857 176.000 -0.169 0.000 0.980 72 Q CA 2.820 58.242 55.803 -0.635 0.000 0.840 72 Q CB -0.122 28.259 28.738 -0.594 0.000 0.898 72 Q HN -0.072 7.887 8.270 -0.257 0.157 0.424 73 I N -1.095 119.373 120.570 -0.171 0.000 2.072 73 I HA -0.514 3.582 4.170 -0.123 0.000 0.235 73 I C 1.804 177.845 176.117 -0.127 0.000 1.058 73 I CA 3.694 64.877 61.300 -0.195 0.000 1.320 73 I CB -0.083 37.706 38.000 -0.351 0.000 1.047 73 I HN -0.192 7.811 8.210 -0.201 0.087 0.397 74 H N -3.787 115.305 119.070 0.038 0.000 2.489 74 H HA -0.286 4.300 4.556 0.050 0.000 0.295 74 H C 0.451 175.849 175.328 0.117 0.000 1.082 74 H CA 2.177 58.266 56.048 0.067 0.000 1.295 74 H CB -0.107 29.695 29.762 0.066 0.000 1.380 74 H HN -0.530 7.545 8.280 -0.342 0.000 0.548 75 R N -5.424 115.236 120.500 0.268 0.000 3.423 75 R HA -0.389 4.442 4.340 0.618 -0.121 0.271 75 R C -2.294 174.177 176.300 0.286 0.000 1.093 75 R CA 0.761 57.077 56.100 0.360 0.000 0.730 75 R CB -2.424 28.020 30.300 0.239 0.000 1.190 75 R HN 0.039 8.264 8.270 0.205 0.168 0.437 76 S N -5.046 110.839 115.700 0.309 0.000 2.541 76 S HA 0.705 5.246 4.470 0.118 0.000 0.280 76 S C -1.427 173.219 174.600 0.075 0.000 1.112 76 S CA -1.536 56.774 58.200 0.183 0.000 0.925 76 S CB 3.413 66.710 63.200 0.162 0.000 1.067 76 S HN -0.509 8.027 8.310 0.376 0.000 0.479 77 C N -0.845 118.396 119.300 -0.099 0.000 2.668 77 C HA 0.643 4.635 4.460 -0.890 -0.066 0.355 77 C C -1.029 173.791 174.990 -0.284 0.000 1.277 77 C CA -3.504 55.291 59.018 -0.371 0.000 1.787 77 C CB 3.796 31.423 27.740 -0.189 0.000 2.233 77 C HN -0.064 8.136 8.230 -0.050 0.000 0.495 78 T N 1.801 116.178 114.554 -0.295 0.000 2.788 78 T HA 0.269 4.668 4.350 -0.067 -0.090 0.296 78 T C -0.665 173.990 174.700 -0.076 0.000 1.009 78 T CA 0.197 62.227 62.100 -0.117 0.000 0.949 78 T CB 1.010 69.845 68.868 -0.056 0.000 0.946 78 T HN -0.172 7.918 8.240 -0.368 -0.071 0.453 79 V N 9.230 129.109 119.914 -0.059 0.000 2.389 79 V HA -0.117 4.147 4.120 -0.070 -0.185 0.264 79 V C -1.562 174.520 176.094 -0.021 0.000 1.049 79 V CA -0.608 61.645 62.300 -0.079 0.000 0.932 79 V CB 0.145 31.854 31.823 -0.190 0.000 1.011 79 V HN 0.116 8.281 8.190 -0.043 0.000 0.475 80 N N 7.967 126.670 118.700 0.004 0.000 2.476 80 N HA 0.374 5.138 4.740 0.040 0.000 0.257 80 N C -0.511 175.043 175.510 0.073 0.000 0.970 80 N CA -1.404 51.667 53.050 0.035 0.000 0.938 80 N CB 1.754 40.261 38.487 0.032 0.000 1.144 80 N HN 0.092 8.477 8.380 0.008 0.000 0.500 81 I N 3.772 124.380 120.570 0.065 0.000 2.638 81 I HA 0.076 4.650 4.170 0.345 -0.197 0.286 81 I C -0.096 176.082 176.117 0.101 0.000 1.088 81 I CA 1.401 62.783 61.300 0.137 0.000 1.397 81 I CB 0.905 38.906 38.000 0.001 0.000 1.414 81 I HN -0.227 8.005 8.210 0.036 0.000 0.566 82 M N 2.252 121.949 119.600 0.161 0.000 2.449 82 M HA 0.167 4.697 4.480 0.084 0.000 0.262 82 M C -0.419 175.980 176.300 0.165 0.000 1.152 82 M CA -0.786 54.592 55.300 0.129 0.000 1.104 82 M CB 1.261 33.937 32.600 0.128 0.000 1.416 82 M HN 0.738 9.088 8.290 0.271 0.102 0.519 83 F N -0.981 119.041 119.950 0.119 0.000 2.470 83 F HA 0.169 4.753 4.527 0.095 0.000 0.329 83 F C -0.454 175.431 175.800 0.142 0.000 1.072 83 F CA -0.695 57.379 58.000 0.124 0.000 0.989 83 F CB 1.869 40.962 39.000 0.156 0.000 1.193 83 F HN -0.873 7.596 8.300 0.281 0.000 0.481 84 G N 1.715 110.606 108.800 0.152 0.000 2.752 84 G HA2 -0.370 3.676 3.960 0.144 0.000 0.234 84 G HA3 -0.370 3.482 3.960 -0.180 0.000 0.234 84 G C -0.781 174.066 174.900 -0.088 0.000 1.367 84 G CA -0.797 44.298 45.100 -0.008 0.000 0.879 84 G HN -0.035 8.472 8.290 0.362 0.000 0.563 85 T N 1.410 115.923 114.554 -0.067 0.000 2.902 85 T HA -0.157 4.179 4.350 -0.023 0.000 0.317 85 T C -1.050 173.605 174.700 -0.076 0.000 1.064 85 T CA 0.471 62.539 62.100 -0.052 0.000 1.130 85 T CB 0.195 69.039 68.868 -0.040 0.000 1.073 85 T HN -0.210 8.007 8.240 -0.040 0.000 0.524 86 P HA -0.006 4.389 4.420 -0.041 0.000 0.268 86 P C -1.661 175.607 177.300 -0.054 0.000 1.541 86 P CA -0.197 62.878 63.100 -0.041 0.000 1.093 86 P CB -0.319 31.367 31.700 -0.023 0.000 1.551 87 Q N 3.556 123.321 119.800 -0.060 0.000 2.372 87 Q HA 0.205 4.483 4.340 -0.102 0.000 0.259 87 Q C -1.576 174.404 176.000 -0.033 0.000 0.993 87 Q CA -1.038 54.725 55.803 -0.066 0.000 0.854 87 Q CB 1.839 30.562 28.738 -0.026 0.000 1.231 87 Q HN -0.205 8.025 8.270 -0.066 0.000 0.462 88 E N 5.937 126.080 120.200 -0.095 0.000 2.102 88 E HA 0.214 4.570 4.350 0.010 0.000 0.263 88 E C -1.119 175.411 176.600 -0.118 0.000 0.894 88 E CA -0.935 55.434 56.400 -0.053 0.000 0.746 88 E CB 1.124 30.799 29.700 -0.042 0.000 1.129 88 E HN 0.464 8.740 8.360 -0.140 0.000 0.416 89 H N 6.675 125.707 119.070 -0.064 0.000 2.782 89 H HA 0.183 4.706 4.556 -0.055 0.000 0.285 89 H C -1.040 174.260 175.328 -0.047 0.000 1.093 89 H CA 0.318 56.328 56.048 -0.063 0.000 1.410 89 H CB 0.759 30.468 29.762 -0.088 0.000 1.439 89 H HN -0.253 8.143 8.280 0.193 0.000 0.469 90 R N 3.375 123.891 120.500 0.026 0.000 2.346 90 R HA -0.017 4.347 4.340 0.040 0.000 0.311 90 R C -0.866 175.453 176.300 0.032 0.000 0.983 90 R CA -0.639 55.477 56.100 0.026 0.000 0.880 90 R CB 1.164 31.466 30.300 0.003 0.000 1.100 90 R HN 0.149 8.403 8.270 -0.028 0.000 0.453 91 N N 2.280 121.008 118.700 0.047 0.000 2.441 91 N HA -0.436 4.346 4.740 0.070 0.000 0.292 91 N C -1.526 174.003 175.510 0.031 0.000 1.378 91 N CA 1.386 54.460 53.050 0.040 0.000 0.651 91 N CB -0.655 37.835 38.487 0.006 0.000 0.926 91 N HN 0.226 8.647 8.380 0.068 0.000 0.517 92 M N 2.396 122.011 119.600 0.025 0.000 2.324 92 M HA 0.449 4.940 4.480 0.019 0.000 0.288 92 M C -3.344 172.958 176.300 0.004 0.000 1.097 92 M CA -3.026 52.280 55.300 0.011 0.000 0.928 92 M CB 3.851 36.446 32.600 -0.009 0.000 1.648 92 M HN -0.367 7.936 8.290 0.022 0.000 0.460 93 P HA 0.330 4.765 4.420 0.024 0.000 0.275 93 P C 0.444 177.731 177.300 -0.022 0.000 1.227 93 P CA -0.907 62.197 63.100 0.006 0.000 0.781 93 P CB 1.130 32.836 31.700 0.010 0.000 0.906 94 Q N 7.197 126.982 119.800 -0.025 0.000 2.028 94 Q HA -0.609 3.690 4.340 -0.069 0.000 0.213 94 Q C 1.949 177.916 176.000 -0.055 0.000 1.017 94 Q CA 4.991 60.761 55.803 -0.055 0.000 0.875 94 Q CB -0.453 28.242 28.738 -0.071 0.000 0.962 94 Q HN 0.497 8.763 8.270 -0.006 0.000 0.413 95 A N -1.319 121.478 122.820 -0.039 0.000 1.894 95 A HA -0.473 3.825 4.320 -0.037 0.000 0.220 95 A C 2.344 179.903 177.584 -0.042 0.000 1.237 95 A CA 3.311 55.327 52.037 -0.035 0.000 0.660 95 A CB -1.170 17.817 19.000 -0.021 0.000 0.835 95 A HN 0.311 8.442 8.150 -0.030 0.000 0.461 96 D N -1.103 119.273 120.400 -0.040 0.000 2.087 96 D HA -0.322 4.292 4.640 -0.043 0.000 0.192 96 D C 2.241 178.487 176.300 -0.090 0.000 0.993 96 D CA 3.882 57.851 54.000 -0.052 0.000 0.828 96 D CB -0.192 40.584 40.800 -0.040 0.000 0.968 96 D HN -0.720 7.568 8.370 -0.030 0.064 0.448 97 A N 0.176 122.936 122.820 -0.101 0.000 1.903 97 A HA -0.386 3.814 4.320 -0.200 0.000 0.219 97 A C 2.462 179.965 177.584 -0.135 0.000 1.191 97 A CA 3.329 55.279 52.037 -0.144 0.000 0.638 97 A CB -0.545 18.381 19.000 -0.123 0.000 0.823 97 A HN 0.531 8.520 8.150 -0.078 0.114 0.451 98 M N -4.044 115.500 119.600 -0.094 0.000 2.202 98 M HA -0.337 4.096 4.480 -0.079 0.000 0.262 98 M C 2.550 178.815 176.300 -0.057 0.000 1.063 98 M CA 2.146 57.402 55.300 -0.073 0.000 1.097 98 M CB -1.193 31.374 32.600 -0.055 0.000 1.382 98 M HN 0.748 8.799 8.290 -0.082 0.190 0.413 99 V N 0.403 120.279 119.914 -0.062 0.000 2.446 99 V HA -0.317 3.792 4.120 -0.018 0.000 0.244 99 V C 1.571 177.623 176.094 -0.070 0.000 1.039 99 V CA 3.645 65.919 62.300 -0.044 0.000 1.045 99 V CB 0.118 31.919 31.823 -0.036 0.000 0.681 99 V HN 0.195 8.182 8.190 -0.071 0.160 0.459 100 L N 0.041 121.181 121.223 -0.139 0.000 2.191 100 L HA -0.255 3.981 4.340 -0.174 0.000 0.212 100 L C 1.802 178.516 176.870 -0.259 0.000 1.103 100 L CA 3.354 58.056 54.840 -0.231 0.000 0.769 100 L CB -0.077 41.748 42.059 -0.390 0.000 0.908 100 L HN 0.527 8.484 8.230 -0.146 0.186 0.438 101 V N 0.128 119.916 119.914 -0.210 0.000 2.426 101 V HA -0.269 3.612 4.120 -0.398 0.000 0.242 101 V C 0.810 176.946 176.094 0.068 0.000 1.036 101 V CA 3.026 65.221 62.300 -0.175 0.000 1.044 101 V CB 0.085 31.820 31.823 -0.146 0.000 0.688 101 V HN 0.447 8.322 8.190 -0.168 0.214 0.462 102 A N -0.258 122.595 122.820 0.055 0.000 1.972 102 A HA -0.159 4.303 4.320 0.236 0.000 0.219 102 A C 2.337 180.035 177.584 0.190 0.000 1.169 102 A CA 2.904 55.032 52.037 0.151 0.000 0.635 102 A CB -0.543 18.504 19.000 0.077 0.000 0.810 102 A HN 0.229 8.241 8.150 -0.009 0.133 0.446 103 R N -2.658 117.902 120.500 0.100 0.000 2.051 103 R HA -0.259 4.136 4.340 0.091 0.000 0.225 103 R C 2.025 178.413 176.300 0.146 0.000 1.155 103 R CA 3.296 59.450 56.100 0.090 0.000 0.945 103 R CB -0.249 30.069 30.300 0.031 0.000 0.840 103 R HN 0.412 8.570 8.270 0.037 0.134 0.432 104 N N -0.233 118.546 118.700 0.132 0.000 2.018 104 N HA -0.361 4.514 4.740 0.224 0.000 0.196 104 N C 2.010 177.809 175.510 0.481 0.000 1.043 104 N CA 3.502 56.706 53.050 0.256 0.000 0.856 104 N CB 0.108 38.657 38.487 0.104 0.000 1.042 104 N HN -0.601 7.690 8.380 0.028 0.106 0.423 105 Y N 0.621 121.167 120.300 0.410 0.000 2.029 105 Y HA -0.560 4.285 4.550 0.491 0.000 0.269 105 Y C 1.512 177.608 175.900 0.326 0.000 1.201 105 Y CA 3.117 61.469 58.100 0.420 0.000 1.115 105 Y CB -0.416 38.213 38.460 0.282 0.000 0.945 105 Y HN 0.445 8.953 8.280 0.563 0.110 0.497 106 E N -2.870 117.350 120.200 0.034 0.000 2.068 106 E HA -0.542 3.587 4.350 -0.368 0.000 0.207 106 E C 2.686 179.246 176.600 -0.067 0.000 1.032 106 E CA 3.768 60.092 56.400 -0.128 0.000 0.839 106 E CB -0.649 29.051 29.700 0.001 0.000 0.758 106 E HN -0.596 7.904 8.360 0.234 0.000 0.457 107 R N -1.006 119.539 120.500 0.075 0.000 2.070 107 R HA -0.280 4.076 4.340 0.027 0.000 0.232 107 R C 2.366 178.715 176.300 0.082 0.000 1.138 107 R CA 3.046 59.201 56.100 0.091 0.000 0.936 107 R CB -0.144 30.256 30.300 0.167 0.000 0.839 107 R HN -0.554 7.736 8.270 0.138 0.063 0.429 108 Y N 1.178 121.525 120.300 0.078 0.000 2.132 108 Y HA -0.457 3.985 4.550 -0.180 0.000 0.280 108 Y C 1.864 177.619 175.900 -0.242 0.000 1.193 108 Y CA 2.925 60.953 58.100 -0.119 0.000 1.157 108 Y CB -0.357 38.082 38.460 -0.035 0.000 0.966 108 Y HN 0.562 9.006 8.280 0.469 0.117 0.511 109 K N -2.058 118.120 120.400 -0.369 0.000 2.026 109 K HA -0.462 3.415 4.320 -0.739 0.000 0.208 109 K C 2.163 178.545 176.600 -0.362 0.000 1.048 109 K CA 3.889 59.882 56.287 -0.489 0.000 0.929 109 K CB -0.304 31.947 32.500 -0.415 0.000 0.713 109 K HN 0.478 8.561 8.250 -0.107 0.103 0.439 110 N N -1.393 117.168 118.700 -0.233 0.000 2.184 110 N HA -0.321 4.331 4.740 -0.147 0.000 0.190 110 N C 2.694 178.101 175.510 -0.172 0.000 1.011 110 N CA 2.936 55.892 53.050 -0.157 0.000 0.867 110 N CB -0.815 37.621 38.487 -0.086 0.000 0.993 110 N HN -0.403 7.780 8.380 -0.188 0.085 0.433 111 E N -1.398 118.664 120.200 -0.231 0.000 2.340 111 E HA -0.065 4.198 4.350 -0.146 0.000 0.194 111 E C 1.061 177.464 176.600 -0.329 0.000 0.996 111 E CA 1.604 57.870 56.400 -0.223 0.000 0.869 111 E CB 0.504 30.104 29.700 -0.166 0.000 0.835 111 E HN -0.416 7.645 8.360 -0.275 0.134 0.493 112 C N 0.313 119.299 119.300 -0.523 0.000 2.667 112 C HA -0.265 3.878 4.460 -0.528 0.000 0.287 112 C C 1.447 176.254 174.990 -0.305 0.000 1.256 112 C CA 3.320 62.006 59.018 -0.552 0.000 1.738 112 C CB 0.366 27.595 27.740 -0.851 0.000 2.113 112 C HN 0.057 7.680 8.230 -0.612 0.239 0.470 113 R N -1.539 118.804 120.500 -0.261 0.000 2.143 113 R HA -0.355 3.898 4.340 -0.144 0.000 0.239 113 R C 1.356 177.577 176.300 -0.131 0.000 1.126 113 R CA 2.827 58.829 56.100 -0.164 0.000 0.927 113 R CB 0.009 30.226 30.300 -0.138 0.000 0.860 113 R HN -0.101 7.988 8.270 -0.301 0.000 0.433 114 E N -4.922 115.200 120.200 -0.130 0.000 4.374 114 E HA -0.395 3.899 4.350 -0.094 0.000 0.182 114 E C -0.440 176.118 176.600 -0.071 0.000 1.240 114 E CA 2.400 58.742 56.400 -0.096 0.000 2.386 114 E CB -0.404 29.240 29.700 -0.092 0.000 1.805 114 E HN -0.094 8.178 8.360 -0.147 0.000 0.421 115 K N -2.694 117.666 120.400 -0.066 0.000 2.711 115 K HA 0.107 4.398 4.320 -0.049 0.000 0.294 115 K C -2.238 174.334 176.600 -0.046 0.000 1.037 115 K CA -0.644 55.612 56.287 -0.050 0.000 0.858 115 K CB 2.753 35.229 32.500 -0.040 0.000 1.521 115 K HN -0.219 7.924 8.250 -0.073 0.063 0.386 116 E N 1.052 121.229 120.200 -0.037 0.000 2.168 116 E HA -0.243 4.085 4.350 -0.035 0.000 0.254 116 E C -0.650 175.933 176.600 -0.030 0.000 1.228 116 E CA 1.044 57.424 56.400 -0.032 0.000 0.956 116 E CB -0.418 29.267 29.700 -0.026 0.000 1.031 116 E HN 0.387 8.726 8.360 -0.034 0.000 0.441 117 R N 2.195 122.676 120.500 -0.032 0.000 1.602 117 R HA -0.290 4.031 4.340 -0.031 0.000 0.389 117 R C -0.539 175.744 176.300 -0.028 0.000 1.286 117 R CA 0.487 56.570 56.100 -0.029 0.000 1.170 117 R CB -1.164 29.123 30.300 -0.022 0.000 3.387 117 R HN -0.091 8.157 8.270 -0.037 0.000 0.484 118 E N 2.662 122.843 120.200 -0.031 0.000 2.492 118 E HA -0.245 4.085 4.350 -0.032 0.000 0.266 118 E C 0.335 176.922 176.600 -0.022 0.000 1.187 118 E CA 0.605 56.988 56.400 -0.029 0.000 1.036 118 E CB 0.675 30.357 29.700 -0.030 0.000 0.994 118 E HN 0.115 8.454 8.360 -0.034 0.000 0.468 119 E N 0.059 120.247 120.200 -0.020 0.000 2.130 119 E HA -0.268 4.072 4.350 -0.015 0.000 0.196 119 E C 0.331 176.923 176.600 -0.013 0.000 0.998 119 E CA 1.738 58.129 56.400 -0.015 0.000 0.806 119 E CB 0.011 29.703 29.700 -0.013 0.000 0.738 119 E HN 0.035 8.382 8.360 -0.021 0.000 0.459 120 I N -0.664 119.898 120.570 -0.014 0.000 2.821 120 I HA -0.213 3.951 4.170 -0.010 0.000 0.294 120 I C -1.239 174.871 176.117 -0.011 0.000 1.210 120 I CA 1.544 62.837 61.300 -0.011 0.000 1.430 120 I CB 0.839 38.832 38.000 -0.012 0.000 1.356 120 I HN -0.250 7.945 8.210 -0.015 0.006 0.563 121 A N 7.195 130.009 122.820 -0.009 0.000 3.201 121 A HA 0.245 4.559 4.320 -0.010 0.000 0.312 121 A C -0.790 176.790 177.584 -0.007 0.000 1.011 121 A CA -0.343 51.688 52.037 -0.009 0.000 0.987 121 A CB 0.422 19.417 19.000 -0.008 0.000 1.060 121 A HN 0.282 8.427 8.150 -0.008 0.000 0.505 122 R N -0.857 119.639 120.500 -0.007 0.000 2.808 122 R HA 0.160 4.496 4.340 -0.005 0.000 0.254 122 R C -1.418 174.878 176.300 -0.006 0.000 1.145 122 R CA -0.021 56.075 56.100 -0.006 0.000 1.066 122 R CB 1.273 31.570 30.300 -0.005 0.000 1.268 122 R HN 0.018 8.283 8.270 -0.008 0.000 0.447 123 Q N 5.169 124.966 119.800 -0.005 0.000 2.389 123 Q HA 0.110 4.446 4.340 -0.005 0.000 0.201 123 Q C -0.887 175.111 176.000 -0.003 0.000 0.956 123 Q CA 0.357 56.158 55.803 -0.005 0.000 0.871 123 Q CB 0.348 29.083 28.738 -0.005 0.000 0.990 123 Q HN 0.436 8.704 8.270 -0.005 0.000 0.554 124 A N 0.227 123.046 122.820 -0.003 0.000 2.203 124 A HA -0.225 4.094 4.320 -0.002 0.000 0.279 124 A C -1.139 176.445 177.584 -0.001 0.000 1.396 124 A CA 0.077 52.112 52.037 -0.002 0.000 0.747 124 A CB -1.652 17.347 19.000 -0.002 0.000 1.151 124 A HN -0.156 7.992 8.150 -0.003 0.000 0.345 125 S N -1.990 113.710 115.700 -0.001 0.000 3.209 125 S HA -0.329 4.141 4.470 -0.000 0.000 0.787 125 S C 0.042 174.642 174.600 -0.000 0.000 0.904 125 S CA 0.351 58.551 58.200 -0.000 0.000 1.341 125 S CB 0.165 63.366 63.200 0.000 0.000 1.100 125 S HN -0.006 8.303 8.310 -0.001 0.000 0.534 126 G N 3.740 112.540 108.800 -0.000 0.000 2.606 126 G HA2 0.464 4.423 3.960 -0.001 0.000 0.262 126 G HA3 0.464 4.423 3.960 -0.001 0.000 0.262 126 G C -2.534 172.367 174.900 0.001 0.000 1.394 126 G CA -1.330 43.770 45.100 -0.000 0.000 1.044 126 G HN 0.037 8.326 8.290 -0.000 0.000 0.553 127 P HA 0.085 4.507 4.420 0.004 0.000 0.276 127 P C -0.984 176.318 177.300 0.004 0.000 1.261 127 P CA -0.576 62.526 63.100 0.003 0.000 0.800 127 P CB 0.369 32.072 31.700 0.004 0.000 1.066 128 S N -0.996 114.707 115.700 0.005 0.000 3.394 128 S HA -0.213 4.261 4.470 0.006 0.000 0.490 128 S C -0.597 174.006 174.600 0.005 0.000 0.702 128 S CA 0.939 59.142 58.200 0.006 0.000 1.358 128 S CB 0.019 63.222 63.200 0.006 0.000 1.128 128 S HN -0.006 8.307 8.310 0.006 0.000 0.775 129 S N 2.344 118.047 115.700 0.005 0.000 3.624 129 S HA 0.092 4.564 4.470 0.004 0.000 0.244 129 S C 0.107 174.710 174.600 0.005 0.000 1.115 129 S CA 0.094 58.297 58.200 0.004 0.000 0.820 129 S CB 1.124 64.327 63.200 0.004 0.000 0.964 129 S HN 0.088 8.401 8.310 0.005 0.000 0.508 130 G N 0.000 108.803 108.800 0.005 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 130 G CA 0.000 45.103 45.100 0.005 0.000 0.502 130 G HN 0.000 8.293 8.290 0.005 0.000 0.925