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 1yhq_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 1 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 2 D N 1.835 122.235 120.400 0.001 0.000 2.542 2 D HA 0.420 5.060 4.640 -0.000 0.000 0.252 2 D C 0.278 176.594 176.300 0.026 0.000 1.222 2 D CA -0.721 53.287 54.000 0.014 0.000 0.895 2 D CB 1.286 42.092 40.800 0.010 0.000 1.207 2 D HN 0.618 nan 8.370 nan 0.000 0.558 3 L N 2.657 123.915 121.223 0.059 0.000 2.769 3 L HA 0.085 4.425 4.340 -0.000 0.000 0.240 3 L C 2.126 179.100 176.870 0.173 0.000 1.163 3 L CA -0.120 54.790 54.840 0.116 0.000 0.962 3 L CB 0.119 42.287 42.059 0.182 0.000 1.258 3 L HN 0.276 nan 8.230 nan 0.000 0.513 4 S N 0.613 116.369 115.700 0.093 0.000 2.383 4 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 4 S C 2.185 176.830 174.600 0.075 0.000 1.030 4 S CA 1.033 59.274 58.200 0.068 0.000 1.002 4 S CB -0.234 62.984 63.200 0.030 0.000 0.829 4 S HN 0.405 nan 8.310 nan 0.000 0.467 5 A N 1.621 124.482 122.820 0.067 0.000 1.902 5 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 5 A C 2.313 179.951 177.584 0.090 0.000 1.181 5 A CA 1.649 53.720 52.037 0.058 0.000 0.623 5 A CB -0.879 18.142 19.000 0.036 0.000 0.818 5 A HN 0.502 nan 8.150 nan 0.000 0.443 6 Q N 0.033 119.909 119.800 0.127 0.000 2.124 6 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 6 Q C 2.037 178.260 176.000 0.371 0.000 0.977 6 Q CA 1.482 57.395 55.803 0.183 0.000 0.850 6 Q CB -0.154 28.626 28.738 0.069 0.000 0.901 6 Q HN 0.432 nan 8.270 nan 0.000 0.429 7 K N 0.275 120.886 120.400 0.352 0.000 2.063 7 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 7 K C 2.000 178.635 176.600 0.058 0.000 1.048 7 K CA 1.314 57.651 56.287 0.084 0.000 0.928 7 K CB -0.251 32.185 32.500 -0.106 0.000 0.713 7 K HN 0.213 nan 8.250 nan 0.000 0.442 8 R N 0.830 121.368 120.500 0.064 0.000 2.075 8 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 8 R C 2.404 178.737 176.300 0.056 0.000 1.126 8 R CA 0.850 56.975 56.100 0.041 0.000 0.963 8 R CB -0.132 30.188 30.300 0.033 0.000 0.858 8 R HN 0.086 nan 8.270 nan 0.000 0.435 9 L N 0.210 121.481 121.223 0.080 0.000 2.027 9 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 9 L C 2.747 179.671 176.870 0.088 0.000 1.074 9 L CA 1.213 56.096 54.840 0.071 0.000 0.745 9 L CB -0.593 41.505 42.059 0.064 0.000 0.898 9 L HN 0.304 nan 8.230 nan 0.000 0.433 10 A N 0.189 123.097 122.820 0.146 0.000 1.940 10 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 10 A C 2.529 180.173 177.584 0.101 0.000 1.176 10 A CA 1.785 53.923 52.037 0.168 0.000 0.631 10 A CB -0.680 18.527 19.000 0.345 0.000 0.814 10 A HN 0.413 nan 8.150 nan 0.000 0.446 11 A N -0.171 122.687 122.820 0.064 0.000 1.902 11 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 11 A C 1.839 179.443 177.584 0.033 0.000 1.181 11 A CA 2.182 54.238 52.037 0.032 0.000 0.623 11 A CB -0.674 18.330 19.000 0.008 0.000 0.818 11 A HN 0.629 nan 8.150 nan 0.000 0.443 12 D N -1.320 119.102 120.400 0.036 0.000 2.162 12 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 12 D C 1.743 178.063 176.300 0.033 0.000 0.967 12 D CA 1.147 55.165 54.000 0.030 0.000 0.840 12 D CB 0.012 40.828 40.800 0.027 0.000 0.972 12 D HN 0.112 nan 8.370 nan 0.000 0.482 13 V N 0.078 120.018 119.914 0.043 0.000 2.379 13 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 13 V C 1.989 178.109 176.094 0.043 0.000 1.044 13 V CA 1.325 63.650 62.300 0.042 0.000 1.036 13 V CB -0.261 31.591 31.823 0.049 0.000 0.664 13 V HN 0.312 nan 8.190 nan 0.000 0.453 14 L N -0.068 121.186 121.223 0.052 0.000 2.492 14 L HA 0.143 4.483 4.340 -0.000 0.000 0.223 14 L C 0.983 177.874 176.870 0.035 0.000 1.132 14 L CA 0.938 55.807 54.840 0.049 0.000 0.850 14 L CB -0.298 41.800 42.059 0.064 0.000 0.966 14 L HN 0.434 nan 8.230 nan 0.000 0.454 15 D N 1.242 121.660 120.400 0.031 0.000 2.927 15 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 15 D C -1.025 175.286 176.300 0.019 0.000 1.163 15 D CA 0.280 54.294 54.000 0.022 0.000 0.801 15 D CB -0.456 40.355 40.800 0.019 0.000 0.975 15 D HN 0.001 nan 8.370 nan 0.000 0.413 16 V N 0.177 120.102 119.914 0.018 0.000 3.178 16 V HA 0.637 4.757 4.120 -0.000 0.000 0.302 16 V C 1.110 177.208 176.094 0.006 0.000 1.262 16 V CA -0.584 61.724 62.300 0.013 0.000 1.030 16 V CB 2.020 33.854 31.823 0.018 0.000 1.074 16 V HN 0.397 nan 8.190 nan 0.000 0.438 17 G N 1.042 109.843 108.800 0.001 0.000 2.414 17 G HA2 0.161 4.121 3.960 -0.000 0.000 0.236 17 G HA3 0.161 4.121 3.960 -0.000 0.000 0.236 17 G C 0.646 175.537 174.900 -0.015 0.000 1.293 17 G CA -0.009 45.088 45.100 -0.005 0.000 0.869 17 G HN 0.886 nan 8.290 nan 0.000 0.556 18 K N 1.589 121.976 120.400 -0.023 0.000 2.113 18 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 18 K C 2.001 178.562 176.600 -0.064 0.000 1.047 18 K CA 1.393 57.652 56.287 -0.047 0.000 0.928 18 K CB -0.025 32.449 32.500 -0.044 0.000 0.716 18 K HN 0.460 nan 8.250 nan 0.000 0.446 19 N N 0.920 119.595 118.700 -0.042 0.000 2.519 19 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 19 N C 1.173 176.667 175.510 -0.027 0.000 1.062 19 N CA 0.857 53.884 53.050 -0.038 0.000 0.910 19 N CB 0.083 38.556 38.487 -0.022 0.000 0.958 19 N HN 0.258 nan 8.380 nan 0.000 0.445 20 R N 0.454 120.941 120.500 -0.020 0.000 2.362 20 R HA 0.102 4.442 4.340 -0.000 0.000 0.227 20 R C 0.528 176.837 176.300 0.016 0.000 0.905 20 R CA -0.123 55.978 56.100 0.003 0.000 1.067 20 R CB 0.596 30.900 30.300 0.006 0.000 1.078 20 R HN -0.009 nan 8.270 nan 0.000 0.516 21 V N -0.785 119.108 119.914 -0.034 0.000 2.583 21 V HA 0.295 4.415 4.120 -0.000 0.000 0.287 21 V C -0.980 175.085 176.094 -0.047 0.000 1.051 21 V CA -0.765 61.513 62.300 -0.037 0.000 1.010 21 V CB 1.017 32.761 31.823 -0.133 0.000 0.988 21 V HN 0.297 nan 8.190 nan 0.000 0.478 22 W N 6.878 128.114 121.300 -0.106 0.000 2.532 22 W HA 0.734 5.394 4.660 0.000 0.000 0.321 22 W C -1.669 174.947 176.519 0.162 0.000 1.037 22 W CA -1.193 56.126 57.345 -0.043 0.000 1.220 22 W CB 1.732 31.199 29.460 0.012 0.000 1.361 22 W HN 0.531 nan 8.180 nan 0.000 0.468 23 F N 5.753 125.336 119.950 -0.612 0.000 2.427 23 F HA 0.215 4.742 4.527 -0.000 0.000 0.346 23 F C 0.661 175.705 175.800 -1.260 0.000 1.120 23 F CA -1.794 55.810 58.000 -0.659 0.000 1.033 23 F CB 0.892 39.681 39.000 -0.352 0.000 1.126 23 F HN 0.332 nan 8.300 nan 0.000 0.462 24 N N 5.437 123.526 118.700 -1.018 0.000 2.440 24 N HA 0.013 4.753 4.740 -0.000 0.000 0.265 24 N C -1.806 173.460 175.510 -0.406 0.000 1.239 24 N CA -0.892 51.616 53.050 -0.902 0.000 0.909 24 N CB 1.268 39.586 38.487 -0.281 0.000 1.066 24 N HN 0.216 nan 8.380 nan 0.000 0.474 25 P HA -0.111 nan 4.420 nan 0.000 0.218 25 P C 0.163 177.417 177.300 -0.076 0.000 1.146 25 P CA 1.351 64.373 63.100 -0.130 0.000 0.813 25 P CB 0.264 31.934 31.700 -0.049 0.000 0.778 26 E N -1.078 119.090 120.200 -0.053 0.000 2.502 26 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 26 E C 0.912 177.484 176.600 -0.046 0.000 1.062 26 E CA 0.194 56.578 56.400 -0.027 0.000 0.867 26 E CB -0.001 29.703 29.700 0.008 0.000 0.888 26 E HN 0.277 nan 8.360 nan 0.000 0.510 27 R N 0.263 120.713 120.500 -0.084 0.000 2.659 27 R HA 0.153 4.493 4.340 -0.000 0.000 0.418 27 R C 0.909 177.132 176.300 -0.128 0.000 1.076 27 R CA -0.043 56.001 56.100 -0.094 0.000 1.093 27 R CB 0.411 30.654 30.300 -0.095 0.000 1.400 27 R HN 0.131 nan 8.270 nan 0.000 0.583 28 Q N 0.165 119.898 119.800 -0.111 0.000 2.181 28 Q HA -0.120 4.220 4.340 -0.000 0.000 0.205 28 Q C 1.998 177.936 176.000 -0.102 0.000 0.980 28 Q CA 1.776 57.513 55.803 -0.111 0.000 0.862 28 Q CB -0.024 28.673 28.738 -0.068 0.000 0.905 28 Q HN 0.451 nan 8.270 nan 0.000 0.429 29 G N 1.206 109.959 108.800 -0.079 0.000 2.402 29 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 29 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 29 G C 1.015 175.869 174.900 -0.078 0.000 1.162 29 G CA 0.911 45.971 45.100 -0.066 0.000 0.777 29 G HN 0.237 nan 8.290 nan 0.000 0.539 30 D N 0.656 121.003 120.400 -0.088 0.000 2.117 30 D HA -0.042 4.598 4.640 -0.000 0.000 0.198 30 D C 2.580 178.803 176.300 -0.129 0.000 0.982 30 D CA 0.513 54.458 54.000 -0.092 0.000 0.828 30 D CB -0.023 40.728 40.800 -0.082 0.000 0.967 30 D HN 0.351 nan 8.370 nan 0.000 0.464 31 I N 1.488 121.943 120.570 -0.191 0.000 2.394 31 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 31 I C 2.562 178.551 176.117 -0.214 0.000 1.136 31 I CA 0.647 61.773 61.300 -0.289 0.000 1.425 31 I CB -0.207 37.487 38.000 -0.510 0.000 1.079 31 I HN -0.104 nan 8.210 nan 0.000 0.425 32 A N 0.508 123.238 122.820 -0.149 0.000 1.940 32 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 32 A C 1.850 179.389 177.584 -0.074 0.000 1.176 32 A CA 1.938 53.918 52.037 -0.094 0.000 0.631 32 A CB -0.461 18.499 19.000 -0.067 0.000 0.814 32 A HN 0.357 nan 8.150 nan 0.000 0.446 33 D N 0.059 120.414 120.400 -0.075 0.000 2.347 33 D HA 0.180 4.820 4.640 -0.000 0.000 0.213 33 D C 0.869 177.135 176.300 -0.058 0.000 0.985 33 D CA 0.842 54.808 54.000 -0.056 0.000 0.879 33 D CB -0.269 40.501 40.800 -0.050 0.000 0.919 33 D HN 0.399 nan 8.370 nan 0.000 0.526 34 A N 1.256 124.028 122.820 -0.080 0.000 2.476 34 A HA 0.113 4.433 4.320 -0.000 0.000 0.275 34 A C 1.093 178.647 177.584 -0.050 0.000 1.133 34 A CA -0.034 51.960 52.037 -0.073 0.000 0.797 34 A CB -0.034 18.900 19.000 -0.111 0.000 1.081 34 A HN -0.021 nan 8.150 nan 0.000 0.510 35 I N 1.899 122.449 120.570 -0.032 0.000 2.947 35 I HA 0.016 4.186 4.170 -0.000 0.000 0.263 35 I C 1.706 177.816 176.117 -0.011 0.000 1.130 35 I CA 1.617 62.906 61.300 -0.019 0.000 1.448 35 I CB -1.191 36.799 38.000 -0.015 0.000 1.222 35 I HN 0.687 nan 8.210 nan 0.000 0.453 36 T N -1.453 113.095 114.554 -0.011 0.000 2.881 36 T HA 0.353 4.703 4.350 -0.000 0.000 0.278 36 T C 1.174 175.873 174.700 -0.001 0.000 0.982 36 T CA -0.482 61.615 62.100 -0.004 0.000 0.989 36 T CB 1.869 70.735 68.868 -0.004 0.000 1.058 36 T HN 0.012 nan 8.240 nan 0.000 0.529 37 R N -0.018 120.485 120.500 0.006 0.000 2.096 37 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 37 R C 2.383 178.688 176.300 0.008 0.000 1.127 37 R CA 1.431 57.538 56.100 0.012 0.000 0.968 37 R CB -0.345 29.964 30.300 0.015 0.000 0.861 37 R HN 0.787 nan 8.270 nan 0.000 0.440 38 E N 1.097 121.299 120.200 0.004 0.000 2.077 38 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 38 E C 1.211 177.809 176.600 -0.003 0.000 0.989 38 E CA 1.669 58.070 56.400 0.002 0.000 0.800 38 E CB -0.167 29.534 29.700 0.001 0.000 0.746 38 E HN 0.183 nan 8.360 nan 0.000 0.452 39 D N -0.541 119.853 120.400 -0.010 0.000 2.182 39 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 39 D C 1.948 178.232 176.300 -0.026 0.000 0.986 39 D CA 1.069 55.056 54.000 -0.021 0.000 0.847 39 D CB -0.092 40.690 40.800 -0.030 0.000 0.942 39 D HN 0.144 nan 8.370 nan 0.000 0.467 40 V N 1.009 120.914 119.914 -0.016 0.000 2.323 40 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 40 V C 2.443 178.544 176.094 0.010 0.000 1.041 40 V CA 1.363 63.657 62.300 -0.009 0.000 1.025 40 V CB -0.307 31.526 31.823 0.017 0.000 0.656 40 V HN 0.119 nan 8.190 nan 0.000 0.451 41 R N -0.077 120.433 120.500 0.016 0.000 2.105 41 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 41 R C 2.325 178.636 176.300 0.017 0.000 1.135 41 R CA 1.701 57.815 56.100 0.023 0.000 0.967 41 R CB -0.323 29.988 30.300 0.019 0.000 0.861 41 R HN 0.622 nan 8.270 nan 0.000 0.442 42 E N 1.121 121.325 120.200 0.006 0.000 2.051 42 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 42 E C 1.936 178.538 176.600 0.003 0.000 0.991 42 E CA 0.945 57.346 56.400 0.003 0.000 0.799 42 E CB 0.037 29.733 29.700 -0.006 0.000 0.748 42 E HN 0.291 nan 8.360 nan 0.000 0.449 43 L N 0.237 121.455 121.223 -0.007 0.000 2.201 43 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 43 L C 2.412 179.299 176.870 0.028 0.000 1.105 43 L CA 0.300 55.133 54.840 -0.011 0.000 0.775 43 L CB -0.085 41.937 42.059 -0.062 0.000 0.913 43 L HN 0.097 nan 8.230 nan 0.000 0.440 44 V N -0.317 119.622 119.914 0.042 0.000 2.358 44 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 44 V C 2.019 178.150 176.094 0.061 0.000 1.047 44 V CA 1.799 64.142 62.300 0.072 0.000 1.035 44 V CB -0.434 31.430 31.823 0.069 0.000 0.658 44 V HN 0.440 nan 8.190 nan 0.000 0.452 45 D N -0.108 120.317 120.400 0.041 0.000 2.178 45 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 45 D C 2.095 178.416 176.300 0.035 0.000 0.974 45 D CA 1.031 55.051 54.000 0.033 0.000 0.841 45 D CB -0.113 40.701 40.800 0.023 0.000 0.953 45 D HN 0.563 nan 8.370 nan 0.000 0.478 46 E N -0.312 119.910 120.200 0.036 0.000 2.427 46 E HA 0.093 4.443 4.350 -0.000 0.000 0.196 46 E C 1.288 177.926 176.600 0.062 0.000 1.028 46 E CA 0.465 56.888 56.400 0.038 0.000 0.864 46 E CB 0.214 29.930 29.700 0.026 0.000 0.813 46 E HN 0.293 nan 8.360 nan 0.000 0.514 47 G N 0.619 109.469 108.800 0.084 0.000 2.157 47 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.248 47 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.248 47 G C 1.012 176.045 174.900 0.222 0.000 0.979 47 G CA 0.375 45.553 45.100 0.129 0.000 0.650 47 G HN 0.419 nan 8.290 nan 0.000 0.529 48 A N -0.709 122.207 122.820 0.159 0.000 2.014 48 A HA 0.535 4.855 4.320 -0.000 0.000 0.218 48 A C 1.131 178.827 177.584 0.186 0.000 1.163 48 A CA 1.317 53.437 52.037 0.138 0.000 0.652 48 A CB 0.027 19.030 19.000 0.006 0.000 0.808 48 A HN 0.827 nan 8.150 nan 0.000 0.449 49 I N -0.039 120.665 120.570 0.223 0.000 2.418 49 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 49 I C -0.628 175.703 176.117 0.356 0.000 1.008 49 I CA -0.333 61.166 61.300 0.333 0.000 1.104 49 I CB 1.747 39.889 38.000 0.237 0.000 1.264 49 I HN 0.302 nan 8.210 nan 0.000 0.438 50 Q N 3.898 123.980 119.800 0.470 0.000 2.605 50 Q HA 0.825 5.165 4.340 -0.000 0.000 0.296 50 Q C -1.170 174.968 176.000 0.231 0.000 1.056 50 Q CA -1.076 54.900 55.803 0.288 0.000 0.778 50 Q CB 2.835 31.689 28.738 0.193 0.000 1.497 50 Q HN 0.723 nan 8.270 nan 0.000 0.443 51 A N 1.180 124.069 122.820 0.115 0.000 2.318 51 A HA 0.567 4.887 4.320 -0.000 0.000 0.317 51 A C -0.877 176.723 177.584 0.026 0.000 1.159 51 A CA -0.521 51.562 52.037 0.075 0.000 0.799 51 A CB 0.943 19.974 19.000 0.051 0.000 1.194 51 A HN 0.544 nan 8.150 nan 0.000 0.479 52 K N 1.273 121.687 120.400 0.024 0.000 2.219 52 K HA 0.222 4.542 4.320 -0.000 0.000 0.258 52 K C -0.438 176.153 176.600 -0.015 0.000 1.008 52 K CA 0.002 56.279 56.287 -0.017 0.000 0.928 52 K CB 0.400 32.900 32.500 0.000 0.000 0.983 52 K HN 0.723 nan 8.250 nan 0.000 0.484 53 D N 1.921 122.304 120.400 -0.027 0.000 2.264 53 D HA 0.079 4.719 4.640 -0.000 0.000 0.249 53 D C -0.423 175.869 176.300 -0.013 0.000 1.070 53 D CA -0.180 53.808 54.000 -0.020 0.000 0.912 53 D CB 1.061 41.846 40.800 -0.026 0.000 1.193 53 D HN 0.401 nan 8.370 nan 0.000 0.427 54 K N 0.220 120.615 120.400 -0.009 0.000 2.144 54 K HA 0.352 4.672 4.320 -0.000 0.000 0.270 54 K C 0.188 176.783 176.600 -0.007 0.000 1.005 54 K CA -0.848 55.435 56.287 -0.006 0.000 0.932 54 K CB 1.629 34.127 32.500 -0.003 0.000 1.021 54 K HN 0.286 nan 8.250 nan 0.000 0.462 55 K N 0.231 120.627 120.400 -0.006 0.000 2.109 55 K HA 0.545 4.865 4.320 -0.000 0.000 0.243 55 K C -0.421 176.176 176.600 -0.005 0.000 1.006 55 K CA -0.918 55.365 56.287 -0.006 0.000 0.917 55 K CB 1.390 33.886 32.500 -0.006 0.000 1.081 55 K HN 0.739 nan 8.250 nan 0.000 0.468 56 G N 0.860 109.657 108.800 -0.005 0.000 2.682 56 G HA2 0.249 4.209 3.960 -0.000 0.000 0.300 56 G HA3 0.249 4.209 3.960 -0.000 0.000 0.300 56 G C -1.478 173.420 174.900 -0.003 0.000 1.391 56 G CA -0.980 44.118 45.100 -0.003 0.000 0.990 56 G HN 0.570 nan 8.290 nan 0.000 0.501 57 N N 0.722 119.421 118.700 -0.002 0.000 2.492 57 N HA 0.254 4.994 4.740 -0.000 0.000 0.262 57 N C 0.556 176.065 175.510 -0.001 0.000 1.202 57 N CA 0.117 53.166 53.050 -0.001 0.000 0.926 57 N CB 1.057 39.544 38.487 -0.000 0.000 1.078 57 N HN 0.355 nan 8.380 nan 0.000 0.454 58 S N 1.665 117.364 115.700 -0.002 0.000 2.562 58 S HA 0.142 4.612 4.470 -0.000 0.000 0.281 58 S C 1.204 175.804 174.600 -0.001 0.000 1.333 58 S CA -0.247 57.952 58.200 -0.002 0.000 1.052 58 S CB 0.934 64.133 63.200 -0.002 0.000 0.884 58 S HN 0.432 nan 8.310 nan 0.000 0.506 59 R N 1.446 121.946 120.500 -0.001 0.000 2.509 59 R HA 0.150 4.490 4.340 -0.000 0.000 0.300 59 R C 2.004 178.305 176.300 0.000 0.000 0.985 59 R CA 0.001 56.101 56.100 0.001 0.000 1.092 59 R CB 0.085 30.386 30.300 0.001 0.000 1.237 59 R HN 0.796 nan 8.270 nan 0.000 0.546 60 G N 1.612 110.411 108.800 -0.001 0.000 2.480 60 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 60 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 60 G C 1.363 176.263 174.900 0.000 0.000 1.200 60 G CA 0.436 45.535 45.100 -0.001 0.000 0.782 60 G HN 0.235 nan 8.290 nan 0.000 0.554 61 R N 0.673 121.174 120.500 0.001 0.000 2.127 61 R HA -0.015 4.325 4.340 -0.000 0.000 0.238 61 R C 2.945 179.248 176.300 0.005 0.000 1.134 61 R CA 1.118 57.220 56.100 0.003 0.000 0.975 61 R CB -0.388 29.914 30.300 0.004 0.000 0.865 61 R HN 0.375 nan 8.270 nan 0.000 0.447 62 A N 1.341 124.164 122.820 0.005 0.000 1.873 62 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 62 A C 2.111 179.699 177.584 0.007 0.000 1.186 62 A CA 1.136 53.177 52.037 0.007 0.000 0.616 62 A CB -0.329 18.674 19.000 0.006 0.000 0.823 62 A HN 0.197 nan 8.150 nan 0.000 0.442 63 R N -0.296 120.207 120.500 0.004 0.000 2.091 63 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 63 R C 2.195 178.497 176.300 0.003 0.000 1.136 63 R CA 1.734 57.836 56.100 0.003 0.000 0.959 63 R CB -0.336 29.964 30.300 -0.000 0.000 0.856 63 R HN 0.680 nan 8.270 nan 0.000 0.437 64 E N 0.023 120.224 120.200 0.002 0.000 2.051 64 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 64 E C 2.120 178.727 176.600 0.011 0.000 0.991 64 E CA 0.937 57.338 56.400 0.002 0.000 0.799 64 E CB -0.071 29.630 29.700 0.002 0.000 0.748 64 E HN 0.225 nan 8.360 nan 0.000 0.449 65 R N 1.013 121.523 120.500 0.016 0.000 2.081 65 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 65 R C 2.200 178.517 176.300 0.028 0.000 1.131 65 R CA 1.653 57.768 56.100 0.025 0.000 0.960 65 R CB -0.027 30.286 30.300 0.022 0.000 0.856 65 R HN 0.191 nan 8.270 nan 0.000 0.436 66 Q N 0.103 119.915 119.800 0.020 0.000 2.135 66 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 66 Q C 2.028 178.042 176.000 0.022 0.000 0.981 66 Q CA 1.960 57.775 55.803 0.019 0.000 0.856 66 Q CB 0.082 28.828 28.738 0.013 0.000 0.902 66 Q HN 0.342 nan 8.270 nan 0.000 0.425 67 K N 0.217 120.626 120.400 0.015 0.000 2.057 67 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 67 K C 2.032 178.647 176.600 0.024 0.000 1.050 67 K CA 0.830 57.123 56.287 0.010 0.000 0.935 67 K CB 0.058 32.550 32.500 -0.014 0.000 0.715 67 K HN 0.008 nan 8.250 nan 0.000 0.439 68 K N 0.917 121.337 120.400 0.033 0.000 2.063 68 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 68 K C 2.112 178.768 176.600 0.093 0.000 1.048 68 K CA 1.385 57.714 56.287 0.070 0.000 0.928 68 K CB -0.173 32.391 32.500 0.107 0.000 0.713 68 K HN 0.181 nan 8.250 nan 0.000 0.442 69 R N 0.188 120.732 120.500 0.073 0.000 2.115 69 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 69 R C 2.290 178.613 176.300 0.039 0.000 1.100 69 R CA 0.872 57.009 56.100 0.062 0.000 0.980 69 R CB -0.207 30.122 30.300 0.048 0.000 0.875 69 R HN 0.147 nan 8.270 nan 0.000 0.445 70 A N 0.098 122.942 122.820 0.041 0.000 2.015 70 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 70 A C 1.669 179.274 177.584 0.035 0.000 1.163 70 A CA 0.842 52.898 52.037 0.032 0.000 0.646 70 A CB -0.398 18.623 19.000 0.036 0.000 0.806 70 A HN 0.404 nan 8.150 nan 0.000 0.448 71 Y N -0.101 120.128 120.300 -0.117 0.000 2.529 71 Y HA 0.301 4.851 4.550 -0.000 0.000 0.290 71 Y C 1.568 177.322 175.900 -0.243 0.000 1.177 71 Y CA 0.472 58.450 58.100 -0.204 0.000 1.305 71 Y CB -0.029 38.244 38.460 -0.312 0.000 1.047 71 Y HN 0.447 nan 8.280 nan 0.000 0.522 72 G N -0.605 108.122 108.800 -0.122 0.000 2.176 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 72 G C -0.037 174.953 174.900 0.151 0.000 0.986 72 G CA 0.209 45.271 45.100 -0.063 0.000 0.643 72 G HN 0.425 nan 8.290 nan 0.000 0.522 73 H N -0.480 118.639 119.070 0.080 0.000 2.523 73 H HA 0.635 5.191 4.556 -0.000 0.000 0.345 73 H C 1.301 176.660 175.328 0.052 0.000 1.261 73 H CA 0.059 56.154 56.048 0.078 0.000 1.343 73 H CB 0.370 30.207 29.762 0.125 0.000 1.650 73 H HN 0.330 nan 8.280 nan 0.000 0.591 74 Q N -0.519 119.381 119.800 0.167 0.000 2.481 74 Q HA -0.207 4.133 4.340 -0.000 0.000 0.272 74 Q C -0.390 175.649 176.000 0.065 0.000 1.157 74 Q CA 0.851 56.708 55.803 0.089 0.000 0.935 74 Q CB -0.830 27.962 28.738 0.089 0.000 1.338 74 Q HN 0.540 nan 8.270 nan 0.000 0.494 75 K N -0.911 119.526 120.400 0.061 0.000 2.734 75 K HA 0.227 4.547 4.320 -0.000 0.000 0.200 75 K C 0.519 177.136 176.600 0.030 0.000 1.120 75 K CA 0.224 56.536 56.287 0.042 0.000 1.067 75 K CB 1.135 33.661 32.500 0.044 0.000 0.771 75 K HN 0.248 nan 8.250 nan 0.000 0.481 76 G N 0.297 109.112 108.800 0.024 0.000 2.651 76 G HA2 0.232 4.192 3.960 -0.000 0.000 0.260 76 G HA3 0.232 4.192 3.960 -0.000 0.000 0.260 76 G C 1.119 176.026 174.900 0.011 0.000 1.216 76 G CA 0.054 45.161 45.100 0.013 0.000 0.913 76 G HN 0.172 nan 8.290 nan 0.000 0.535 77 A N -0.199 122.625 122.820 0.007 0.000 1.997 77 A HA -0.022 4.298 4.320 -0.000 0.000 0.221 77 A C 2.458 180.045 177.584 0.006 0.000 1.172 77 A CA 2.347 54.387 52.037 0.006 0.000 0.645 77 A CB -0.751 18.251 19.000 0.003 0.000 0.813 77 A HN 1.157 nan 8.150 nan 0.000 0.454 78 G N -1.969 106.834 108.800 0.005 0.000 2.744 78 G HA2 0.146 4.106 3.960 -0.000 0.000 0.211 78 G HA3 0.146 4.106 3.960 -0.000 0.000 0.211 78 G C 1.285 176.189 174.900 0.007 0.000 1.143 78 G CA 0.968 46.071 45.100 0.005 0.000 0.788 78 G HN 0.480 nan 8.290 nan 0.000 0.534 79 S N -0.472 115.234 115.700 0.010 0.000 2.523 79 S HA 0.230 4.700 4.470 -0.000 0.000 0.217 79 S C 0.989 175.596 174.600 0.013 0.000 0.996 79 S CA -0.477 57.731 58.200 0.013 0.000 0.921 79 S CB 0.481 63.692 63.200 0.018 0.000 0.829 79 S HN 0.321 nan 8.310 nan 0.000 0.495 80 R N 1.032 121.539 120.500 0.011 0.000 2.357 80 R HA 0.396 4.736 4.340 -0.000 0.000 0.296 80 R C 0.515 176.819 176.300 0.008 0.000 1.052 80 R CA -0.189 55.917 56.100 0.010 0.000 0.988 80 R CB 0.652 30.958 30.300 0.009 0.000 1.025 80 R HN -0.113 nan 8.270 nan 0.000 0.469 81 K N 0.577 120.982 120.400 0.008 0.000 2.462 81 K HA 0.204 4.524 4.320 -0.000 0.000 0.201 81 K C 0.478 177.081 176.600 0.005 0.000 1.268 81 K CA 0.379 56.670 56.287 0.006 0.000 0.933 81 K CB 0.904 33.408 32.500 0.007 0.000 1.162 81 K HN 0.701 nan 8.250 nan 0.000 0.527 82 G N 0.657 109.461 108.800 0.006 0.000 2.451 82 G HA2 0.319 4.279 3.960 -0.000 0.000 0.303 82 G HA3 0.319 4.279 3.960 -0.000 0.000 0.303 82 G C -0.875 174.028 174.900 0.005 0.000 1.166 82 G CA -0.374 44.729 45.100 0.006 0.000 0.884 82 G HN 0.009 nan 8.290 nan 0.000 0.514 83 K N 0.066 120.469 120.400 0.004 0.000 2.336 83 K HA 0.379 4.699 4.320 -0.000 0.000 0.262 83 K C 1.502 178.104 176.600 0.005 0.000 0.992 83 K CA 0.636 56.925 56.287 0.003 0.000 0.927 83 K CB 0.817 33.318 32.500 0.002 0.000 0.956 83 K HN 0.396 nan 8.250 nan 0.000 0.495 84 A N 2.638 125.461 122.820 0.004 0.000 1.883 84 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 84 A C 2.024 179.613 177.584 0.007 0.000 1.186 84 A CA 2.206 54.246 52.037 0.006 0.000 0.624 84 A CB -1.410 17.593 19.000 0.005 0.000 0.822 84 A HN 0.871 nan 8.150 nan 0.000 0.444 85 G N -1.208 107.595 108.800 0.006 0.000 2.498 85 G HA2 0.086 4.046 3.960 -0.000 0.000 0.219 85 G HA3 0.086 4.046 3.960 -0.000 0.000 0.219 85 G C 1.423 176.328 174.900 0.009 0.000 1.119 85 G CA 1.287 46.391 45.100 0.007 0.000 0.766 85 G HN 0.823 nan 8.290 nan 0.000 0.552 86 A N 0.429 123.253 122.820 0.007 0.000 1.984 86 A HA 0.245 4.565 4.320 -0.000 0.000 0.214 86 A C 2.368 179.957 177.584 0.010 0.000 1.173 86 A CA 0.699 52.741 52.037 0.008 0.000 0.673 86 A CB -0.103 18.901 19.000 0.006 0.000 0.830 86 A HN 0.303 nan 8.150 nan 0.000 0.453 87 R N -1.034 119.472 120.500 0.010 0.000 2.148 87 R HA 0.032 4.372 4.340 -0.000 0.000 0.223 87 R C 0.703 177.011 176.300 0.012 0.000 1.088 87 R CA 1.094 57.201 56.100 0.011 0.000 0.985 87 R CB 0.074 30.380 30.300 0.010 0.000 0.880 87 R HN 0.605 nan 8.270 nan 0.000 0.451 88 Q N 0.733 120.541 119.800 0.014 0.000 2.275 88 Q HA 0.111 4.451 4.340 -0.000 0.000 0.258 88 Q C -1.531 174.481 176.000 0.021 0.000 0.960 88 Q CA -0.485 55.328 55.803 0.017 0.000 0.801 88 Q CB 1.296 30.045 28.738 0.018 0.000 1.302 88 Q HN 0.010 nan 8.270 nan 0.000 0.433 89 N N 2.137 120.852 118.700 0.024 0.000 2.438 89 N HA -0.045 4.695 4.740 -0.000 0.000 0.267 89 N C 0.863 176.398 175.510 0.042 0.000 1.222 89 N CA 0.836 53.903 53.050 0.028 0.000 0.930 89 N CB 1.162 39.666 38.487 0.029 0.000 1.083 89 N HN 0.811 nan 8.380 nan 0.000 0.476 90 S N 4.264 119.987 115.700 0.038 0.000 2.370 90 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 90 S C 1.693 176.349 174.600 0.093 0.000 1.033 90 S CA 0.885 59.116 58.200 0.053 0.000 1.011 90 S CB -0.127 63.087 63.200 0.024 0.000 0.852 90 S HN 0.681 nan 8.310 nan 0.000 0.457 91 K N 1.072 121.520 120.400 0.080 0.000 2.057 91 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 91 K C 2.312 179.019 176.600 0.179 0.000 1.050 91 K CA 1.518 57.885 56.287 0.132 0.000 0.935 91 K CB -0.283 32.267 32.500 0.082 0.000 0.715 91 K HN 0.581 nan 8.250 nan 0.000 0.439 92 E N 0.563 120.827 120.200 0.106 0.000 2.077 92 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 92 E C 1.573 178.217 176.600 0.072 0.000 0.989 92 E CA 1.742 58.188 56.400 0.076 0.000 0.800 92 E CB -0.021 29.708 29.700 0.047 0.000 0.746 92 E HN 0.288 nan 8.360 nan 0.000 0.452 93 D N -0.316 120.138 120.400 0.089 0.000 2.117 93 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 93 D C 1.577 177.940 176.300 0.104 0.000 0.982 93 D CA 1.201 55.248 54.000 0.077 0.000 0.828 93 D CB -0.303 40.545 40.800 0.080 0.000 0.967 93 D HN 0.403 nan 8.370 nan 0.000 0.464 94 W N 1.693 122.985 121.300 -0.013 0.000 2.374 94 W HA -0.149 4.511 4.660 -0.000 0.000 0.288 94 W C 1.358 177.866 176.519 -0.017 0.000 1.218 94 W CA 1.211 58.546 57.345 -0.018 0.000 1.245 94 W CB -0.141 29.305 29.460 -0.023 0.000 1.126 94 W HN 0.078 nan 8.180 nan 0.000 0.545 95 E N 0.353 120.474 120.200 -0.131 0.000 2.072 95 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 95 E C 2.389 178.840 176.600 -0.249 0.000 0.985 95 E CA 1.614 57.863 56.400 -0.252 0.000 0.801 95 E CB -0.537 29.139 29.700 -0.040 0.000 0.750 95 E HN 0.083 nan 8.360 nan 0.000 0.452 96 S N 0.576 116.192 115.700 -0.140 0.000 2.343 96 S HA -0.169 4.301 4.470 -0.000 0.000 0.219 96 S C 1.991 176.496 174.600 -0.159 0.000 1.033 96 S CA 1.163 59.297 58.200 -0.111 0.000 1.014 96 S CB -0.011 63.157 63.200 -0.053 0.000 0.915 96 S HN 0.136 nan 8.310 nan 0.000 0.435 97 R N 0.218 120.613 120.500 -0.176 0.000 2.080 97 R HA -0.029 4.311 4.340 -0.000 0.000 0.236 97 R C 2.295 178.406 176.300 -0.314 0.000 1.137 97 R CA 1.608 57.596 56.100 -0.186 0.000 0.943 97 R CB -0.564 29.671 30.300 -0.109 0.000 0.846 97 R HN 0.376 nan 8.270 nan 0.000 0.431 98 I N 1.308 121.506 120.570 -0.621 0.000 2.286 98 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 98 I C 2.080 177.950 176.117 -0.412 0.000 1.115 98 I CA 1.494 62.359 61.300 -0.725 0.000 1.392 98 I CB -0.466 36.682 38.000 -1.420 0.000 1.065 98 I HN 0.171 nan 8.210 nan 0.000 0.418 99 R N 0.120 120.424 120.500 -0.327 0.000 2.075 99 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 99 R C 2.307 178.533 176.300 -0.124 0.000 1.126 99 R CA 1.459 57.450 56.100 -0.182 0.000 0.963 99 R CB -0.347 29.872 30.300 -0.135 0.000 0.858 99 R HN 0.386 nan 8.270 nan 0.000 0.435 100 A N 1.077 123.821 122.820 -0.127 0.000 1.902 100 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 100 A C 2.010 179.549 177.584 -0.075 0.000 1.181 100 A CA 1.327 53.314 52.037 -0.083 0.000 0.623 100 A CB -0.387 18.567 19.000 -0.076 0.000 0.818 100 A HN 0.346 nan 8.150 nan 0.000 0.443 101 Q N -0.937 118.800 119.800 -0.105 0.000 2.167 101 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 101 Q C 2.301 178.263 176.000 -0.063 0.000 0.970 101 Q CA 1.308 57.057 55.803 -0.090 0.000 0.855 101 Q CB -0.115 28.570 28.738 -0.089 0.000 0.911 101 Q HN 0.623 nan 8.270 nan 0.000 0.438 102 R N -0.352 120.107 120.500 -0.070 0.000 2.090 102 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 102 R C 2.257 178.616 176.300 0.098 0.000 1.110 102 R CA 1.426 57.542 56.100 0.026 0.000 0.973 102 R CB -0.078 30.227 30.300 0.010 0.000 0.869 102 R HN 0.158 nan 8.270 nan 0.000 0.440 103 T N 1.038 115.615 114.554 0.038 0.000 2.777 103 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 103 T C 1.650 176.380 174.700 0.050 0.000 1.040 103 T CA 1.362 63.489 62.100 0.045 0.000 1.141 103 T CB -0.075 68.798 68.868 0.009 0.000 0.868 103 T HN 0.053 nan 8.240 nan 0.000 0.444 104 K N 1.486 121.901 120.400 0.024 0.000 2.009 104 K HA 0.033 4.353 4.320 -0.000 0.000 0.210 104 K C 2.059 178.694 176.600 0.058 0.000 1.049 104 K CA 1.405 57.703 56.287 0.018 0.000 0.929 104 K CB -0.880 31.608 32.500 -0.021 0.000 0.714 104 K HN 0.291 nan 8.250 nan 0.000 0.440 105 L N 0.162 121.440 121.223 0.091 0.000 2.131 105 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 105 L C 2.743 179.825 176.870 0.355 0.000 1.092 105 L CA 1.355 56.311 54.840 0.194 0.000 0.759 105 L CB -0.373 41.775 42.059 0.149 0.000 0.903 105 L HN 0.268 nan 8.230 nan 0.000 0.435 106 R N 0.378 121.054 120.500 0.293 0.000 2.115 106 R HA -0.131 4.209 4.340 -0.000 0.000 0.226 106 R C 2.039 178.370 176.300 0.053 0.000 1.100 106 R CA 1.112 57.322 56.100 0.185 0.000 0.980 106 R CB 0.087 30.474 30.300 0.145 0.000 0.875 106 R HN 0.437 nan 8.270 nan 0.000 0.445 107 E N 0.423 120.657 120.200 0.056 0.000 2.072 107 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 107 E C 2.022 178.632 176.600 0.017 0.000 0.982 107 E CA 0.950 57.363 56.400 0.021 0.000 0.803 107 E CB -0.025 29.685 29.700 0.017 0.000 0.755 107 E HN 0.332 nan 8.360 nan 0.000 0.453 108 L N 0.715 121.963 121.223 0.042 0.000 2.191 108 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 108 L C 2.700 179.585 176.870 0.026 0.000 1.103 108 L CA 0.906 55.769 54.840 0.038 0.000 0.769 108 L CB -0.312 41.783 42.059 0.060 0.000 0.908 108 L HN 0.090 nan 8.230 nan 0.000 0.438 109 R N 0.175 120.679 120.500 0.007 0.000 2.062 109 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 109 R C 1.624 177.871 176.300 -0.088 0.000 1.125 109 R CA 1.339 57.393 56.100 -0.076 0.000 0.966 109 R CB 0.054 30.178 30.300 -0.293 0.000 0.861 109 R HN 0.278 nan 8.270 nan 0.000 0.433 110 D N 0.258 120.608 120.400 -0.083 0.000 2.312 110 D HA -0.148 4.492 4.640 -0.000 0.000 0.211 110 D C 1.284 177.560 176.300 -0.040 0.000 0.964 110 D CA 0.865 54.825 54.000 -0.067 0.000 0.877 110 D CB 0.069 40.834 40.800 -0.058 0.000 0.924 110 D HN 0.488 nan 8.370 nan 0.000 0.515 111 E N -0.179 120.004 120.200 -0.028 0.000 2.442 111 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 111 E C 1.250 177.841 176.600 -0.015 0.000 1.030 111 E CA 0.680 57.070 56.400 -0.017 0.000 0.869 111 E CB 0.205 29.900 29.700 -0.008 0.000 0.857 111 E HN 0.209 nan 8.360 nan 0.000 0.505 112 G N 0.103 108.892 108.800 -0.018 0.000 2.241 112 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 112 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 112 G C 1.146 176.044 174.900 -0.003 0.000 0.998 112 G CA 0.648 45.740 45.100 -0.014 0.000 0.621 112 G HN 0.349 nan 8.290 nan 0.000 0.519 113 T N 0.697 115.253 114.554 0.003 0.000 2.737 113 T HA 0.090 4.440 4.350 -0.000 0.000 0.269 113 T C 1.101 175.814 174.700 0.023 0.000 1.040 113 T CA 1.395 63.502 62.100 0.011 0.000 1.142 113 T CB -0.026 68.849 68.868 0.012 0.000 0.861 113 T HN 0.420 nan 8.240 nan 0.000 0.456 114 L N 1.414 122.658 121.223 0.035 0.000 2.346 114 L HA 0.439 4.779 4.340 -0.000 0.000 0.276 114 L C 0.327 177.228 176.870 0.052 0.000 1.006 114 L CA -0.946 53.932 54.840 0.063 0.000 0.817 114 L CB 1.906 44.038 42.059 0.121 0.000 1.272 114 L HN 0.081 nan 8.230 nan 0.000 0.421 115 S N -0.037 115.697 115.700 0.057 0.000 2.601 115 S HA 0.121 4.591 4.470 -0.000 0.000 0.271 115 S C 1.239 175.882 174.600 0.071 0.000 1.305 115 S CA -0.131 58.094 58.200 0.041 0.000 1.022 115 S CB 1.560 64.782 63.200 0.037 0.000 0.940 115 S HN 0.758 nan 8.310 nan 0.000 0.525 116 S N 1.972 117.691 115.700 0.032 0.000 2.392 116 S HA -0.238 4.232 4.470 -0.000 0.000 0.232 116 S C 1.958 176.640 174.600 0.136 0.000 1.041 116 S CA 1.623 59.850 58.200 0.046 0.000 1.026 116 S CB -1.501 61.694 63.200 -0.008 0.000 0.845 116 S HN 1.185 nan 8.310 nan 0.000 0.465 117 S N 1.775 117.532 115.700 0.096 0.000 2.414 117 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 117 S C 2.015 176.684 174.600 0.115 0.000 1.022 117 S CA 0.648 58.906 58.200 0.096 0.000 0.958 117 S CB -0.602 62.636 63.200 0.063 0.000 0.797 117 S HN 0.720 nan 8.310 nan 0.000 0.493 118 Q N -0.163 119.711 119.800 0.122 0.000 2.083 118 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 118 Q C 1.992 178.087 176.000 0.158 0.000 0.969 118 Q CA 1.474 57.351 55.803 0.123 0.000 0.838 118 Q CB -0.523 28.277 28.738 0.104 0.000 0.900 118 Q HN 0.750 nan 8.270 nan 0.000 0.436 119 Y N 2.023 122.357 120.300 0.056 0.000 2.097 119 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 119 Y C 2.528 178.487 175.900 0.098 0.000 1.152 119 Y CA 2.006 60.145 58.100 0.065 0.000 1.136 119 Y CB -0.106 38.367 38.460 0.022 0.000 0.975 119 Y HN -0.090 nan 8.280 nan 0.000 0.498 120 R N 1.180 121.759 120.500 0.132 0.000 2.094 120 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 120 R C 2.258 178.581 176.300 0.039 0.000 1.137 120 R CA 2.257 58.378 56.100 0.035 0.000 0.943 120 R CB -1.250 29.111 30.300 0.102 0.000 0.850 120 R HN 0.629 nan 8.270 nan 0.000 0.433 121 D N -0.370 120.076 120.400 0.076 0.000 2.104 121 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 121 D C 1.889 178.258 176.300 0.114 0.000 0.994 121 D CA 1.566 55.623 54.000 0.095 0.000 0.830 121 D CB 0.065 40.932 40.800 0.111 0.000 0.959 121 D HN 0.311 nan 8.370 nan 0.000 0.452 122 L N -0.324 120.967 121.223 0.113 0.000 2.056 122 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 122 L C 2.659 179.609 176.870 0.133 0.000 1.078 122 L CA 0.957 55.895 54.840 0.163 0.000 0.749 122 L CB -0.702 41.414 42.059 0.094 0.000 0.901 122 L HN 0.133 nan 8.230 nan 0.000 0.433 123 Y N 1.290 121.470 120.300 -0.200 0.000 2.128 123 Y HA -0.342 4.208 4.550 -0.000 0.000 0.284 123 Y C 2.290 178.144 175.900 -0.077 0.000 1.154 123 Y CA 2.011 59.965 58.100 -0.242 0.000 1.149 123 Y CB -0.127 38.019 38.460 -0.523 0.000 0.976 123 Y HN 0.220 nan 8.280 nan 0.000 0.505 124 D N -0.080 120.422 120.400 0.170 0.000 2.144 124 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 124 D C 1.988 178.287 176.300 -0.001 0.000 0.984 124 D CA 1.440 55.498 54.000 0.096 0.000 0.834 124 D CB -0.161 40.700 40.800 0.102 0.000 0.955 124 D HN 0.408 nan 8.370 nan 0.000 0.465 125 K N 0.353 120.751 120.400 -0.002 0.000 2.103 125 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 125 K C 2.104 178.575 176.600 -0.214 0.000 1.052 125 K CA 0.924 57.128 56.287 -0.138 0.000 0.945 125 K CB -0.002 32.383 32.500 -0.190 0.000 0.722 125 K HN 0.014 nan 8.250 nan 0.000 0.443 126 A N 1.237 124.054 122.820 -0.005 0.000 1.877 126 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 126 A C 2.406 179.980 177.584 -0.017 0.000 1.186 126 A CA 1.949 54.018 52.037 0.053 0.000 0.620 126 A CB -1.260 17.800 19.000 0.102 0.000 0.822 126 A HN 0.423 nan 8.150 nan 0.000 0.443 127 G N -0.887 107.857 108.800 -0.093 0.000 2.470 127 G HA2 0.078 4.038 3.960 -0.000 0.000 0.220 127 G HA3 0.078 4.038 3.960 -0.000 0.000 0.220 127 G C 1.230 176.178 174.900 0.080 0.000 1.121 127 G CA 1.100 46.203 45.100 0.006 0.000 0.766 127 G HN 0.795 nan 8.290 nan 0.000 0.553 128 G N -0.463 108.326 108.800 -0.019 0.000 3.088 128 G HA2 0.392 4.352 3.960 -0.000 0.000 0.212 128 G HA3 0.392 4.352 3.960 -0.000 0.000 0.212 128 G C 1.088 175.937 174.900 -0.085 0.000 1.173 128 G CA 0.415 45.477 45.100 -0.064 0.000 0.779 128 G HN 1.264 nan 8.290 nan 0.000 0.540 129 G N 0.444 109.246 108.800 0.003 0.000 2.298 129 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.287 129 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.287 129 G C 0.779 175.578 174.900 -0.168 0.000 1.075 129 G CA 0.392 45.512 45.100 0.032 0.000 0.960 129 G HN 0.375 nan 8.290 nan 0.000 0.502 130 E N -1.089 118.849 120.200 -0.436 0.000 2.250 130 E HA 0.115 4.465 4.350 -0.000 0.000 0.192 130 E C 0.729 176.867 176.600 -0.770 0.000 0.986 130 E CA 0.647 56.596 56.400 -0.751 0.000 0.849 130 E CB 0.130 29.082 29.700 -1.247 0.000 0.797 130 E HN 0.651 nan 8.360 nan 0.000 0.482 131 F N 1.076 120.979 119.950 -0.078 0.000 2.427 131 F HA 0.251 4.778 4.527 -0.000 0.000 0.346 131 F C 1.307 177.096 175.800 -0.017 0.000 1.120 131 F CA -0.962 56.999 58.000 -0.064 0.000 1.033 131 F CB 1.290 40.240 39.000 -0.084 0.000 1.126 131 F HN -0.284 nan 8.300 nan 0.000 0.462 132 D N 0.872 121.365 120.400 0.155 0.000 2.144 132 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 132 D C 0.865 177.218 176.300 0.088 0.000 0.984 132 D CA 1.418 55.478 54.000 0.100 0.000 0.834 132 D CB 0.207 41.050 40.800 0.072 0.000 0.955 132 D HN 0.535 nan 8.370 nan 0.000 0.465 133 S N -1.968 113.786 115.700 0.091 0.000 2.727 133 S HA 0.297 4.767 4.470 -0.000 0.000 0.278 133 S C 0.815 175.425 174.600 0.017 0.000 1.186 133 S CA -0.700 57.525 58.200 0.041 0.000 0.836 133 S CB 1.468 64.684 63.200 0.025 0.000 1.186 133 S HN -0.180 nan 8.310 nan 0.000 0.499 134 V N 1.455 121.358 119.914 -0.017 0.000 2.307 134 V HA -0.059 4.061 4.120 -0.000 0.000 0.245 134 V C 3.092 179.159 176.094 -0.046 0.000 1.045 134 V CA 2.567 64.838 62.300 -0.048 0.000 1.024 134 V CB -1.653 30.145 31.823 -0.042 0.000 0.651 134 V HN 1.003 nan 8.190 nan 0.000 0.449 135 A N 0.015 122.824 122.820 -0.018 0.000 1.892 135 A HA -0.355 3.965 4.320 -0.000 0.000 0.218 135 A C 2.031 179.616 177.584 0.003 0.000 1.188 135 A CA 2.491 54.523 52.037 -0.008 0.000 0.631 135 A CB -0.885 18.117 19.000 0.003 0.000 0.822 135 A HN 0.584 nan 8.150 nan 0.000 0.447 136 D N -1.147 119.269 120.400 0.027 0.000 2.218 136 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 136 D C 1.696 178.030 176.300 0.057 0.000 0.976 136 D CA 1.121 55.166 54.000 0.074 0.000 0.853 136 D CB -0.093 40.777 40.800 0.116 0.000 0.939 136 D HN 0.330 nan 8.370 nan 0.000 0.481 137 L N 0.659 121.826 121.223 -0.092 0.000 2.049 137 L HA 0.011 4.351 4.340 -0.000 0.000 0.203 137 L C 1.838 178.584 176.870 -0.207 0.000 1.074 137 L CA 1.663 56.252 54.840 -0.420 0.000 0.749 137 L CB -0.591 41.145 42.059 -0.538 0.000 0.907 137 L HN -0.026 nan 8.230 nan 0.000 0.439 138 E N -0.480 119.652 120.200 -0.112 0.000 2.118 138 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 138 E C 2.276 178.867 176.600 -0.014 0.000 0.992 138 E CA 1.318 57.684 56.400 -0.057 0.000 0.804 138 E CB -0.178 29.498 29.700 -0.039 0.000 0.741 138 E HN 0.459 nan 8.360 nan 0.000 0.458 139 R N -0.103 120.406 120.500 0.016 0.000 2.083 139 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 139 R C 2.347 178.690 176.300 0.071 0.000 1.137 139 R CA 1.558 57.684 56.100 0.042 0.000 0.951 139 R CB -0.431 29.907 30.300 0.063 0.000 0.851 139 R HN 0.291 nan 8.270 nan 0.000 0.434 140 Y N 1.321 121.616 120.300 -0.009 0.000 2.242 140 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 140 Y C 1.968 177.869 175.900 0.001 0.000 1.137 140 Y CA 1.275 59.396 58.100 0.035 0.000 1.181 140 Y CB -0.130 38.408 38.460 0.131 0.000 0.989 140 Y HN -0.040 nan 8.280 nan 0.000 0.527 141 I N 0.183 120.762 120.570 0.016 0.000 2.226 141 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 141 I C 0.638 176.690 176.117 -0.108 0.000 1.100 141 I CA 1.423 62.690 61.300 -0.056 0.000 1.374 141 I CB -0.440 37.548 38.000 -0.020 0.000 1.057 141 I HN 0.141 nan 8.210 nan 0.000 0.413 142 D N 2.523 122.877 120.400 -0.076 0.000 2.948 142 D HA 0.315 4.955 4.640 -0.000 0.000 0.241 142 D C 0.732 176.974 176.300 -0.097 0.000 1.198 142 D CA 0.629 54.589 54.000 -0.067 0.000 0.926 142 D CB -0.616 40.162 40.800 -0.037 0.000 1.151 142 D HN 0.348 nan 8.370 nan 0.000 0.441 143 A N 0.000 122.721 122.820 -0.165 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.922 52.037 -0.192 0.000 0.836 143 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486