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 1s72_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 68.856 68.868 -0.021 0.000 0.612 2 D N 1.770 122.171 120.400 0.001 0.000 2.473 2 D HA 0.389 5.029 4.640 -0.000 0.000 0.253 2 D C 0.293 176.609 176.300 0.027 0.000 1.233 2 D CA -0.757 53.251 54.000 0.013 0.000 0.908 2 D CB 1.063 41.868 40.800 0.010 0.000 1.170 2 D HN 0.618 nan 8.370 nan 0.000 0.558 3 L N 2.612 123.870 121.223 0.058 0.000 2.741 3 L HA 0.101 4.441 4.340 -0.000 0.000 0.237 3 L C 2.022 178.988 176.870 0.161 0.000 1.178 3 L CA -0.129 54.780 54.840 0.116 0.000 0.973 3 L CB -0.032 42.142 42.059 0.192 0.000 1.255 3 L HN 0.261 nan 8.230 nan 0.000 0.498 4 S N 0.587 116.337 115.700 0.085 0.000 2.382 4 S HA -0.205 4.265 4.470 -0.000 0.000 0.228 4 S C 2.198 176.839 174.600 0.068 0.000 1.027 4 S CA 1.021 59.257 58.200 0.061 0.000 0.991 4 S CB -0.210 63.008 63.200 0.028 0.000 0.823 4 S HN 0.426 nan 8.310 nan 0.000 0.469 5 A N 1.755 124.613 122.820 0.063 0.000 1.873 5 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 5 A C 2.310 179.946 177.584 0.088 0.000 1.186 5 A CA 1.592 53.662 52.037 0.055 0.000 0.616 5 A CB -0.904 18.118 19.000 0.035 0.000 0.823 5 A HN 0.490 nan 8.150 nan 0.000 0.442 6 Q N 0.105 119.978 119.800 0.121 0.000 2.135 6 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 6 Q C 2.029 178.237 176.000 0.347 0.000 0.981 6 Q CA 1.617 57.525 55.803 0.176 0.000 0.856 6 Q CB -0.168 28.620 28.738 0.083 0.000 0.902 6 Q HN 0.427 nan 8.270 nan 0.000 0.425 7 K N 0.276 120.866 120.400 0.317 0.000 2.063 7 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 7 K C 2.005 178.637 176.600 0.054 0.000 1.048 7 K CA 1.289 57.627 56.287 0.084 0.000 0.928 7 K CB -0.256 32.197 32.500 -0.078 0.000 0.713 7 K HN 0.218 nan 8.250 nan 0.000 0.442 8 R N 0.862 121.398 120.500 0.060 0.000 2.075 8 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 8 R C 2.407 178.738 176.300 0.052 0.000 1.126 8 R CA 0.889 57.012 56.100 0.038 0.000 0.963 8 R CB -0.155 30.163 30.300 0.031 0.000 0.858 8 R HN 0.079 nan 8.270 nan 0.000 0.435 9 L N 0.273 121.541 121.223 0.074 0.000 2.027 9 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 9 L C 2.781 179.702 176.870 0.085 0.000 1.074 9 L CA 1.236 56.117 54.840 0.068 0.000 0.745 9 L CB -0.625 41.472 42.059 0.063 0.000 0.898 9 L HN 0.292 nan 8.230 nan 0.000 0.433 10 A N 0.294 123.198 122.820 0.140 0.000 1.908 10 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 10 A C 2.555 180.197 177.584 0.097 0.000 1.181 10 A CA 1.906 54.041 52.037 0.164 0.000 0.627 10 A CB -0.776 18.423 19.000 0.332 0.000 0.818 10 A HN 0.410 nan 8.150 nan 0.000 0.445 11 A N -0.193 122.664 122.820 0.060 0.000 1.908 11 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 11 A C 1.854 179.458 177.584 0.033 0.000 1.181 11 A CA 2.294 54.349 52.037 0.030 0.000 0.627 11 A CB -0.742 18.262 19.000 0.007 0.000 0.818 11 A HN 0.622 nan 8.150 nan 0.000 0.445 12 D N -1.302 119.119 120.400 0.036 0.000 2.149 12 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 12 D C 1.762 178.082 176.300 0.033 0.000 0.972 12 D CA 1.170 55.188 54.000 0.030 0.000 0.835 12 D CB -0.014 40.802 40.800 0.027 0.000 0.966 12 D HN 0.127 nan 8.370 nan 0.000 0.476 13 V N 0.106 120.046 119.914 0.043 0.000 2.358 13 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 13 V C 2.038 178.157 176.094 0.043 0.000 1.047 13 V CA 1.375 63.701 62.300 0.042 0.000 1.035 13 V CB -0.307 31.546 31.823 0.050 0.000 0.658 13 V HN 0.312 nan 8.190 nan 0.000 0.452 14 L N -0.026 121.228 121.223 0.052 0.000 2.478 14 L HA 0.100 4.440 4.340 -0.000 0.000 0.223 14 L C 1.115 178.005 176.870 0.035 0.000 1.140 14 L CA 1.074 55.944 54.840 0.049 0.000 0.842 14 L CB -0.369 41.728 42.059 0.063 0.000 0.953 14 L HN 0.438 nan 8.230 nan 0.000 0.452 15 D N 0.842 121.260 120.400 0.030 0.000 2.746 15 D HA -0.160 4.480 4.640 -0.000 0.000 0.241 15 D C -0.871 175.440 176.300 0.018 0.000 1.140 15 D CA 0.284 54.297 54.000 0.021 0.000 0.707 15 D CB -0.679 40.132 40.800 0.019 0.000 1.034 15 D HN 0.006 nan 8.370 nan 0.000 0.423 16 V N -0.572 119.353 119.914 0.018 0.000 3.188 16 V HA 0.744 4.864 4.120 -0.000 0.000 0.305 16 V C 1.196 177.294 176.094 0.006 0.000 1.232 16 V CA -0.562 61.746 62.300 0.013 0.000 1.043 16 V CB 2.055 33.889 31.823 0.018 0.000 1.068 16 V HN 0.294 nan 8.190 nan 0.000 0.439 17 G N 0.583 109.384 108.800 0.001 0.000 2.432 17 G HA2 0.213 4.173 3.960 -0.000 0.000 0.239 17 G HA3 0.213 4.173 3.960 -0.000 0.000 0.239 17 G C 0.598 175.489 174.900 -0.016 0.000 1.291 17 G CA -0.153 44.944 45.100 -0.006 0.000 0.863 17 G HN 0.861 nan 8.290 nan 0.000 0.560 18 K N 1.552 121.938 120.400 -0.024 0.000 2.160 18 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 18 K C 1.947 178.507 176.600 -0.068 0.000 1.047 18 K CA 1.326 57.584 56.287 -0.049 0.000 0.930 18 K CB 0.010 32.482 32.500 -0.045 0.000 0.720 18 K HN 0.454 nan 8.250 nan 0.000 0.450 19 N N 0.936 119.610 118.700 -0.043 0.000 2.453 19 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 19 N C 1.321 176.815 175.510 -0.028 0.000 1.041 19 N CA 0.838 53.864 53.050 -0.039 0.000 0.900 19 N CB 0.077 38.551 38.487 -0.023 0.000 0.961 19 N HN 0.266 nan 8.380 nan 0.000 0.443 20 R N 0.724 121.212 120.500 -0.019 0.000 2.300 20 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 20 R C 0.545 176.856 176.300 0.017 0.000 0.920 20 R CA -0.080 56.022 56.100 0.003 0.000 1.046 20 R CB 0.334 30.638 30.300 0.006 0.000 0.984 20 R HN 0.023 nan 8.270 nan 0.000 0.493 21 V N -1.219 118.675 119.914 -0.034 0.000 2.555 21 V HA 0.213 4.333 4.120 -0.000 0.000 0.286 21 V C -0.642 175.418 176.094 -0.056 0.000 1.044 21 V CA -0.923 61.348 62.300 -0.050 0.000 1.026 21 V CB 0.677 32.392 31.823 -0.180 0.000 0.981 21 V HN 0.230 nan 8.190 nan 0.000 0.480 22 W N 6.161 127.390 121.300 -0.118 0.000 2.587 22 W HA 0.761 5.421 4.660 0.000 0.000 0.324 22 W C -1.632 174.983 176.519 0.160 0.000 1.040 22 W CA -1.240 56.076 57.345 -0.048 0.000 1.222 22 W CB 1.823 31.291 29.460 0.012 0.000 1.381 22 W HN 0.520 nan 8.180 nan 0.000 0.483 23 F N 5.741 125.298 119.950 -0.655 0.000 2.449 23 F HA 0.206 4.733 4.527 -0.000 0.000 0.342 23 F C 0.543 175.588 175.800 -1.259 0.000 1.127 23 F CA -1.868 55.726 58.000 -0.677 0.000 0.975 23 F CB 0.913 39.698 39.000 -0.359 0.000 1.146 23 F HN 0.322 nan 8.300 nan 0.000 0.444 24 N N 5.616 123.691 118.700 -1.041 0.000 2.414 24 N HA -0.007 4.733 4.740 -0.000 0.000 0.268 24 N C -1.771 173.497 175.510 -0.402 0.000 1.286 24 N CA -0.774 51.752 53.050 -0.874 0.000 0.896 24 N CB 1.193 39.537 38.487 -0.239 0.000 1.093 24 N HN 0.220 nan 8.380 nan 0.000 0.480 25 P HA -0.111 nan 4.420 nan 0.000 0.220 25 P C 0.166 177.419 177.300 -0.079 0.000 1.144 25 P CA 1.321 64.338 63.100 -0.138 0.000 0.800 25 P CB 0.265 31.928 31.700 -0.062 0.000 0.772 26 E N -1.000 119.166 120.200 -0.056 0.000 2.489 26 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 26 E C 0.958 177.531 176.600 -0.046 0.000 1.057 26 E CA 0.211 56.595 56.400 -0.028 0.000 0.866 26 E CB 0.002 29.707 29.700 0.008 0.000 0.916 26 E HN 0.293 nan 8.360 nan 0.000 0.500 27 R N 0.500 120.950 120.500 -0.083 0.000 2.700 27 R HA 0.166 4.506 4.340 -0.000 0.000 0.399 27 R C 0.970 177.193 176.300 -0.129 0.000 1.115 27 R CA -0.053 55.991 56.100 -0.094 0.000 1.058 27 R CB 0.388 30.631 30.300 -0.095 0.000 1.389 27 R HN 0.141 nan 8.270 nan 0.000 0.582 28 Q N 0.231 119.964 119.800 -0.111 0.000 2.096 28 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 28 Q C 2.072 178.011 176.000 -0.101 0.000 0.982 28 Q CA 1.817 57.554 55.803 -0.110 0.000 0.850 28 Q CB -0.084 28.613 28.738 -0.069 0.000 0.901 28 Q HN 0.464 nan 8.270 nan 0.000 0.422 29 G N 1.322 110.077 108.800 -0.076 0.000 2.418 29 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 29 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 29 G C 0.990 175.845 174.900 -0.076 0.000 1.158 29 G CA 1.109 46.171 45.100 -0.064 0.000 0.771 29 G HN 0.245 nan 8.290 nan 0.000 0.545 30 D N 0.601 120.948 120.400 -0.088 0.000 2.123 30 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 30 D C 2.595 178.816 176.300 -0.131 0.000 0.976 30 D CA 0.471 54.416 54.000 -0.093 0.000 0.831 30 D CB -0.097 40.653 40.800 -0.083 0.000 0.974 30 D HN 0.365 nan 8.370 nan 0.000 0.469 31 I N 1.434 121.887 120.570 -0.196 0.000 2.394 31 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 31 I C 2.523 178.513 176.117 -0.213 0.000 1.136 31 I CA 0.619 61.742 61.300 -0.295 0.000 1.425 31 I CB -0.206 37.472 38.000 -0.537 0.000 1.079 31 I HN -0.104 nan 8.210 nan 0.000 0.425 32 A N 0.585 123.316 122.820 -0.148 0.000 1.940 32 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 32 A C 1.900 179.441 177.584 -0.073 0.000 1.176 32 A CA 1.973 53.955 52.037 -0.092 0.000 0.631 32 A CB -0.497 18.464 19.000 -0.066 0.000 0.814 32 A HN 0.356 nan 8.150 nan 0.000 0.446 33 D N 0.102 120.457 120.400 -0.074 0.000 2.347 33 D HA 0.164 4.804 4.640 -0.000 0.000 0.215 33 D C 0.868 177.134 176.300 -0.057 0.000 0.976 33 D CA 0.857 54.823 54.000 -0.056 0.000 0.884 33 D CB -0.269 40.502 40.800 -0.049 0.000 0.915 33 D HN 0.413 nan 8.370 nan 0.000 0.526 34 A N 1.085 123.858 122.820 -0.079 0.000 2.484 34 A HA 0.138 4.458 4.320 -0.000 0.000 0.268 34 A C 1.023 178.579 177.584 -0.048 0.000 1.114 34 A CA 0.016 52.010 52.037 -0.072 0.000 0.780 34 A CB 0.133 19.067 19.000 -0.109 0.000 1.061 34 A HN 0.004 nan 8.150 nan 0.000 0.505 35 I N 1.676 122.227 120.570 -0.031 0.000 4.124 35 I HA 0.035 4.205 4.170 -0.000 0.000 0.311 35 I C 1.502 177.614 176.117 -0.009 0.000 1.259 35 I CA 1.450 62.740 61.300 -0.018 0.000 1.315 35 I CB -0.610 37.381 38.000 -0.015 0.000 1.223 35 I HN 0.715 nan 8.210 nan 0.000 0.441 36 T N -1.932 112.616 114.554 -0.010 0.000 2.952 36 T HA 0.411 4.761 4.350 -0.000 0.000 0.286 36 T C 1.101 175.801 174.700 0.001 0.000 1.024 36 T CA -0.494 61.604 62.100 -0.003 0.000 1.029 36 T CB 2.185 71.051 68.868 -0.003 0.000 1.094 36 T HN -0.034 nan 8.240 nan 0.000 0.515 37 R N -0.012 120.493 120.500 0.007 0.000 2.120 37 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 37 R C 2.288 178.594 176.300 0.010 0.000 1.123 37 R CA 1.432 57.540 56.100 0.013 0.000 0.975 37 R CB -0.290 30.020 30.300 0.016 0.000 0.866 37 R HN 0.772 nan 8.270 nan 0.000 0.446 38 E N 0.798 121.001 120.200 0.005 0.000 2.106 38 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 38 E C 1.152 177.751 176.600 -0.002 0.000 0.984 38 E CA 1.467 57.869 56.400 0.003 0.000 0.806 38 E CB -0.070 29.631 29.700 0.002 0.000 0.750 38 E HN 0.186 nan 8.360 nan 0.000 0.458 39 D N -0.568 119.827 120.400 -0.008 0.000 2.144 39 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 39 D C 1.941 178.226 176.300 -0.024 0.000 0.984 39 D CA 1.016 55.005 54.000 -0.019 0.000 0.834 39 D CB -0.121 40.662 40.800 -0.028 0.000 0.955 39 D HN 0.127 nan 8.370 nan 0.000 0.465 40 V N 1.212 121.117 119.914 -0.014 0.000 2.270 40 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 40 V C 2.452 178.553 176.094 0.011 0.000 1.043 40 V CA 1.459 63.755 62.300 -0.007 0.000 1.014 40 V CB -0.373 31.462 31.823 0.021 0.000 0.645 40 V HN 0.131 nan 8.190 nan 0.000 0.447 41 R N -0.082 120.429 120.500 0.018 0.000 2.117 41 R HA -0.245 4.095 4.340 -0.000 0.000 0.243 41 R C 2.320 178.631 176.300 0.018 0.000 1.143 41 R CA 1.874 57.988 56.100 0.024 0.000 0.968 41 R CB -0.358 29.954 30.300 0.020 0.000 0.863 41 R HN 0.650 nan 8.270 nan 0.000 0.444 42 E N 1.109 121.313 120.200 0.007 0.000 2.047 42 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 42 E C 1.997 178.599 176.600 0.003 0.000 0.987 42 E CA 0.881 57.282 56.400 0.003 0.000 0.799 42 E CB 0.018 29.714 29.700 -0.006 0.000 0.752 42 E HN 0.270 nan 8.360 nan 0.000 0.449 43 L N 0.328 121.545 121.223 -0.009 0.000 2.131 43 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 43 L C 2.443 179.328 176.870 0.025 0.000 1.092 43 L CA 0.435 55.266 54.840 -0.015 0.000 0.759 43 L CB -0.182 41.835 42.059 -0.069 0.000 0.903 43 L HN 0.117 nan 8.230 nan 0.000 0.435 44 V N -0.323 119.615 119.914 0.040 0.000 2.307 44 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 44 V C 1.971 178.101 176.094 0.060 0.000 1.045 44 V CA 1.862 64.205 62.300 0.071 0.000 1.024 44 V CB -0.461 31.403 31.823 0.070 0.000 0.651 44 V HN 0.442 nan 8.190 nan 0.000 0.449 45 D N -0.132 120.292 120.400 0.040 0.000 2.263 45 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 45 D C 1.923 178.244 176.300 0.034 0.000 0.971 45 D CA 0.932 54.952 54.000 0.033 0.000 0.867 45 D CB -0.102 40.712 40.800 0.022 0.000 0.929 45 D HN 0.572 nan 8.370 nan 0.000 0.492 46 E N -0.585 119.638 120.200 0.037 0.000 2.479 46 E HA 0.198 4.548 4.350 -0.000 0.000 0.193 46 E C 1.248 177.887 176.600 0.065 0.000 1.049 46 E CA 0.189 56.612 56.400 0.039 0.000 0.870 46 E CB 0.403 30.119 29.700 0.026 0.000 0.944 46 E HN 0.222 nan 8.360 nan 0.000 0.492 47 G N 1.109 109.960 108.800 0.084 0.000 2.168 47 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.263 47 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.263 47 G C 1.081 176.115 174.900 0.223 0.000 0.977 47 G CA 0.473 45.650 45.100 0.128 0.000 0.659 47 G HN 0.438 nan 8.290 nan 0.000 0.533 48 A N -0.801 122.116 122.820 0.163 0.000 2.015 48 A HA 0.516 4.836 4.320 -0.000 0.000 0.219 48 A C 1.138 178.836 177.584 0.191 0.000 1.163 48 A CA 1.307 53.431 52.037 0.144 0.000 0.646 48 A CB 0.051 19.058 19.000 0.011 0.000 0.806 48 A HN 0.816 nan 8.150 nan 0.000 0.448 49 I N -0.105 120.606 120.570 0.234 0.000 2.436 49 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 49 I C -0.689 175.647 176.117 0.366 0.000 1.010 49 I CA -0.378 61.130 61.300 0.347 0.000 1.098 49 I CB 1.810 39.958 38.000 0.247 0.000 1.266 49 I HN 0.307 nan 8.210 nan 0.000 0.434 50 Q N 3.954 124.039 119.800 0.475 0.000 2.605 50 Q HA 0.820 5.160 4.340 -0.000 0.000 0.296 50 Q C -1.163 174.972 176.000 0.226 0.000 1.056 50 Q CA -1.105 54.870 55.803 0.288 0.000 0.778 50 Q CB 2.831 31.682 28.738 0.187 0.000 1.497 50 Q HN 0.712 nan 8.270 nan 0.000 0.443 51 A N 1.209 124.097 122.820 0.113 0.000 2.318 51 A HA 0.549 4.869 4.320 -0.000 0.000 0.317 51 A C -0.826 176.774 177.584 0.026 0.000 1.159 51 A CA -0.513 51.567 52.037 0.072 0.000 0.799 51 A CB 0.872 19.901 19.000 0.049 0.000 1.194 51 A HN 0.541 nan 8.150 nan 0.000 0.479 52 K N 1.220 121.634 120.400 0.024 0.000 2.180 52 K HA 0.219 4.539 4.320 -0.000 0.000 0.251 52 K C -0.500 176.091 176.600 -0.015 0.000 1.014 52 K CA 0.010 56.288 56.287 -0.014 0.000 0.913 52 K CB 0.393 32.895 32.500 0.002 0.000 1.008 52 K HN 0.705 nan 8.250 nan 0.000 0.490 53 D N 2.122 122.506 120.400 -0.027 0.000 2.256 53 D HA 0.060 4.700 4.640 -0.000 0.000 0.250 53 D C -0.493 175.799 176.300 -0.013 0.000 1.093 53 D CA -0.175 53.813 54.000 -0.020 0.000 0.882 53 D CB 1.049 41.833 40.800 -0.026 0.000 1.185 53 D HN 0.371 nan 8.370 nan 0.000 0.437 54 K N 0.874 121.269 120.400 -0.008 0.000 2.249 54 K HA 0.277 4.597 4.320 -0.000 0.000 0.280 54 K C 0.269 176.865 176.600 -0.007 0.000 1.033 54 K CA -0.755 55.529 56.287 -0.006 0.000 0.946 54 K CB 1.397 33.896 32.500 -0.003 0.000 1.005 54 K HN 0.278 nan 8.250 nan 0.000 0.469 55 K N 0.653 121.049 120.400 -0.006 0.000 2.098 55 K HA 0.494 4.814 4.320 -0.000 0.000 0.244 55 K C -0.324 176.274 176.600 -0.004 0.000 1.014 55 K CA -0.885 55.398 56.287 -0.006 0.000 0.917 55 K CB 1.230 33.726 32.500 -0.006 0.000 1.072 55 K HN 0.720 nan 8.250 nan 0.000 0.477 56 G N 0.897 109.695 108.800 -0.004 0.000 2.662 56 G HA2 0.240 4.200 3.960 -0.000 0.000 0.302 56 G HA3 0.240 4.200 3.960 -0.000 0.000 0.302 56 G C -1.404 173.495 174.900 -0.002 0.000 1.389 56 G CA -0.985 44.113 45.100 -0.003 0.000 0.998 56 G HN 0.570 nan 8.290 nan 0.000 0.502 57 N N 0.743 119.443 118.700 -0.001 0.000 2.458 57 N HA 0.209 4.949 4.740 -0.000 0.000 0.258 57 N C 0.530 176.039 175.510 -0.001 0.000 1.219 57 N CA 0.180 53.230 53.050 -0.001 0.000 0.902 57 N CB 1.007 39.494 38.487 0.000 0.000 1.076 57 N HN 0.341 nan 8.380 nan 0.000 0.455 58 S N 1.741 117.440 115.700 -0.001 0.000 2.549 58 S HA 0.151 4.621 4.470 -0.000 0.000 0.279 58 S C 1.189 175.789 174.600 0.000 0.000 1.321 58 S CA -0.308 57.891 58.200 -0.001 0.000 1.054 58 S CB 0.878 64.077 63.200 -0.001 0.000 0.899 58 S HN 0.414 nan 8.310 nan 0.000 0.497 59 R N 1.683 122.183 120.500 0.001 0.000 2.507 59 R HA 0.149 4.489 4.340 -0.000 0.000 0.298 59 R C 1.982 178.283 176.300 0.002 0.000 0.999 59 R CA -0.046 56.055 56.100 0.002 0.000 1.082 59 R CB 0.040 30.341 30.300 0.002 0.000 1.246 59 R HN 0.793 nan 8.270 nan 0.000 0.553 60 G N 1.600 110.401 108.800 0.001 0.000 2.459 60 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 60 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 60 G C 1.400 176.301 174.900 0.002 0.000 1.183 60 G CA 0.399 45.499 45.100 0.001 0.000 0.776 60 G HN 0.251 nan 8.290 nan 0.000 0.552 61 R N 0.688 121.190 120.500 0.003 0.000 2.120 61 R HA 0.085 4.425 4.340 -0.000 0.000 0.234 61 R C 2.963 179.267 176.300 0.007 0.000 1.123 61 R CA 0.983 57.086 56.100 0.005 0.000 0.975 61 R CB -0.397 29.905 30.300 0.005 0.000 0.866 61 R HN 0.352 nan 8.270 nan 0.000 0.446 62 A N 1.661 124.485 122.820 0.007 0.000 1.877 62 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 62 A C 2.136 179.726 177.584 0.011 0.000 1.186 62 A CA 1.322 53.364 52.037 0.009 0.000 0.620 62 A CB -0.368 18.637 19.000 0.007 0.000 0.822 62 A HN 0.215 nan 8.150 nan 0.000 0.443 63 R N -0.376 120.129 120.500 0.008 0.000 2.096 63 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 63 R C 2.182 178.488 176.300 0.010 0.000 1.127 63 R CA 1.533 57.638 56.100 0.008 0.000 0.968 63 R CB -0.310 29.993 30.300 0.005 0.000 0.861 63 R HN 0.683 nan 8.270 nan 0.000 0.440 64 E N 0.217 120.423 120.200 0.009 0.000 2.051 64 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 64 E C 2.113 178.725 176.600 0.021 0.000 0.991 64 E CA 0.981 57.387 56.400 0.010 0.000 0.799 64 E CB -0.088 29.616 29.700 0.007 0.000 0.748 64 E HN 0.231 nan 8.360 nan 0.000 0.449 65 R N 1.095 121.608 120.500 0.022 0.000 2.083 65 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 65 R C 2.272 178.594 176.300 0.037 0.000 1.137 65 R CA 1.781 57.900 56.100 0.032 0.000 0.951 65 R CB -0.078 30.237 30.300 0.026 0.000 0.851 65 R HN 0.184 nan 8.270 nan 0.000 0.434 66 Q N 0.083 119.899 119.800 0.027 0.000 2.152 66 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 66 Q C 2.077 178.097 176.000 0.034 0.000 0.985 66 Q CA 2.060 57.880 55.803 0.027 0.000 0.863 66 Q CB 0.031 28.780 28.738 0.019 0.000 0.904 66 Q HN 0.360 nan 8.270 nan 0.000 0.422 67 K N 0.189 120.608 120.400 0.033 0.000 2.025 67 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 67 K C 2.059 178.700 176.600 0.069 0.000 1.049 67 K CA 0.829 57.138 56.287 0.037 0.000 0.933 67 K CB 0.056 32.565 32.500 0.014 0.000 0.714 67 K HN 0.017 nan 8.250 nan 0.000 0.438 68 K N 1.019 121.467 120.400 0.079 0.000 2.020 68 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 68 K C 2.122 178.805 176.600 0.138 0.000 1.050 68 K CA 1.507 57.881 56.287 0.145 0.000 0.929 68 K CB -0.337 32.254 32.500 0.150 0.000 0.714 68 K HN 0.189 nan 8.250 nan 0.000 0.443 69 R N 0.381 120.936 120.500 0.092 0.000 2.120 69 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 69 R C 2.334 178.651 176.300 0.029 0.000 1.123 69 R CA 1.083 57.219 56.100 0.059 0.000 0.975 69 R CB -0.343 29.985 30.300 0.046 0.000 0.866 69 R HN 0.208 nan 8.270 nan 0.000 0.446 70 A N 0.105 122.950 122.820 0.043 0.000 2.014 70 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 70 A C 1.704 179.304 177.584 0.027 0.000 1.163 70 A CA 0.797 52.852 52.037 0.030 0.000 0.652 70 A CB -0.397 18.628 19.000 0.041 0.000 0.808 70 A HN 0.416 nan 8.150 nan 0.000 0.449 71 Y N -0.113 120.119 120.300 -0.112 0.000 2.529 71 Y HA 0.307 4.857 4.550 -0.000 0.000 0.290 71 Y C 1.546 177.251 175.900 -0.325 0.000 1.177 71 Y CA 0.457 58.437 58.100 -0.199 0.000 1.305 71 Y CB -0.023 38.306 38.460 -0.218 0.000 1.047 71 Y HN 0.443 nan 8.280 nan 0.000 0.522 72 G N -0.598 108.063 108.800 -0.232 0.000 2.176 72 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 72 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 72 G C -0.016 174.820 174.900 -0.107 0.000 0.986 72 G CA 0.165 45.124 45.100 -0.234 0.000 0.643 72 G HN 0.433 nan 8.290 nan 0.000 0.522 73 H N -0.113 119.005 119.070 0.080 0.000 2.517 73 H HA 0.582 5.138 4.556 -0.000 0.000 0.346 73 H C 1.230 176.589 175.328 0.052 0.000 1.222 73 H CA 0.366 56.461 56.048 0.078 0.000 1.314 73 H CB 0.477 30.314 29.762 0.124 0.000 1.609 73 H HN 0.392 nan 8.280 nan 0.000 0.571 74 Q N -0.250 119.661 119.800 0.186 0.000 2.487 74 Q HA -0.193 4.147 4.340 -0.000 0.000 0.279 74 Q C -0.397 175.645 176.000 0.069 0.000 1.228 74 Q CA 0.714 56.576 55.803 0.097 0.000 0.873 74 Q CB -1.115 27.676 28.738 0.087 0.000 1.260 74 Q HN 0.566 nan 8.270 nan 0.000 0.471 75 K N -0.512 119.928 120.400 0.067 0.000 2.860 75 K HA 0.242 4.562 4.320 -0.000 0.000 0.204 75 K C 0.533 177.154 176.600 0.035 0.000 1.127 75 K CA 0.202 56.515 56.287 0.043 0.000 1.050 75 K CB 1.202 33.723 32.500 0.036 0.000 0.745 75 K HN 0.268 nan 8.250 nan 0.000 0.459 76 G N 0.184 109.006 108.800 0.036 0.000 2.616 76 G HA2 0.277 4.237 3.960 -0.000 0.000 0.268 76 G HA3 0.277 4.237 3.960 -0.000 0.000 0.268 76 G C 1.115 176.026 174.900 0.019 0.000 1.213 76 G CA 0.030 45.146 45.100 0.027 0.000 0.926 76 G HN 0.164 nan 8.290 nan 0.000 0.523 77 A N -0.425 122.404 122.820 0.015 0.000 1.997 77 A HA -0.023 4.297 4.320 -0.000 0.000 0.221 77 A C 2.447 180.037 177.584 0.010 0.000 1.172 77 A CA 2.376 54.420 52.037 0.011 0.000 0.645 77 A CB -0.815 18.191 19.000 0.009 0.000 0.813 77 A HN 1.163 nan 8.150 nan 0.000 0.454 78 G N -1.988 106.819 108.800 0.011 0.000 2.848 78 G HA2 0.156 4.116 3.960 -0.000 0.000 0.208 78 G HA3 0.156 4.116 3.960 -0.000 0.000 0.208 78 G C 1.271 176.178 174.900 0.011 0.000 1.152 78 G CA 0.979 46.085 45.100 0.010 0.000 0.789 78 G HN 0.482 nan 8.290 nan 0.000 0.531 79 S N -0.529 115.180 115.700 0.014 0.000 2.512 79 S HA 0.228 4.698 4.470 -0.000 0.000 0.216 79 S C 1.007 175.616 174.600 0.014 0.000 1.006 79 S CA -0.494 57.715 58.200 0.016 0.000 0.915 79 S CB 0.529 63.743 63.200 0.022 0.000 0.824 79 S HN 0.319 nan 8.310 nan 0.000 0.497 80 R N 1.104 121.611 120.500 0.013 0.000 2.410 80 R HA 0.383 4.723 4.340 -0.000 0.000 0.288 80 R C 0.531 176.837 176.300 0.009 0.000 1.051 80 R CA -0.148 55.959 56.100 0.011 0.000 1.021 80 R CB 0.612 30.918 30.300 0.010 0.000 1.032 80 R HN -0.109 nan 8.270 nan 0.000 0.481 81 K N 0.639 121.044 120.400 0.008 0.000 2.443 81 K HA 0.200 4.520 4.320 -0.000 0.000 0.200 81 K C 0.520 177.123 176.600 0.006 0.000 1.278 81 K CA 0.429 56.720 56.287 0.007 0.000 0.925 81 K CB 0.812 33.316 32.500 0.007 0.000 1.225 81 K HN 0.699 nan 8.250 nan 0.000 0.514 82 G N 0.638 109.441 108.800 0.006 0.000 2.477 82 G HA2 0.311 4.271 3.960 -0.000 0.000 0.304 82 G HA3 0.311 4.271 3.960 -0.000 0.000 0.304 82 G C -0.865 174.038 174.900 0.005 0.000 1.175 82 G CA -0.358 44.745 45.100 0.005 0.000 0.907 82 G HN 0.030 nan 8.290 nan 0.000 0.509 83 K N -0.089 120.314 120.400 0.004 0.000 2.276 83 K HA 0.419 4.739 4.320 -0.000 0.000 0.259 83 K C 1.515 178.117 176.600 0.004 0.000 1.001 83 K CA 0.555 56.844 56.287 0.003 0.000 0.927 83 K CB 0.871 33.372 32.500 0.002 0.000 0.969 83 K HN 0.387 nan 8.250 nan 0.000 0.490 84 A N 2.536 125.358 122.820 0.004 0.000 1.892 84 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 84 A C 2.029 179.616 177.584 0.006 0.000 1.188 84 A CA 2.306 54.346 52.037 0.005 0.000 0.631 84 A CB -1.451 17.551 19.000 0.004 0.000 0.822 84 A HN 0.882 nan 8.150 nan 0.000 0.447 85 G N -1.187 107.616 108.800 0.005 0.000 2.470 85 G HA2 0.086 4.046 3.960 -0.000 0.000 0.220 85 G HA3 0.086 4.046 3.960 -0.000 0.000 0.220 85 G C 1.539 176.444 174.900 0.008 0.000 1.121 85 G CA 1.296 46.400 45.100 0.006 0.000 0.766 85 G HN 0.819 nan 8.290 nan 0.000 0.553 86 A N 0.737 123.561 122.820 0.007 0.000 1.930 86 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 86 A C 2.414 180.003 177.584 0.008 0.000 1.176 86 A CA 1.066 53.107 52.037 0.007 0.000 0.632 86 A CB -0.207 18.796 19.000 0.006 0.000 0.819 86 A HN 0.322 nan 8.150 nan 0.000 0.445 87 R N -1.120 119.385 120.500 0.008 0.000 2.115 87 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 87 R C 0.828 177.134 176.300 0.010 0.000 1.100 87 R CA 1.166 57.271 56.100 0.009 0.000 0.980 87 R CB 0.041 30.346 30.300 0.008 0.000 0.875 87 R HN 0.616 nan 8.270 nan 0.000 0.445 88 Q N 0.800 120.607 119.800 0.012 0.000 2.269 88 Q HA 0.119 4.459 4.340 -0.000 0.000 0.263 88 Q C -1.498 174.513 176.000 0.019 0.000 0.983 88 Q CA -0.491 55.321 55.803 0.015 0.000 0.777 88 Q CB 1.325 30.072 28.738 0.015 0.000 1.273 88 Q HN 0.007 nan 8.270 nan 0.000 0.440 89 N N 2.178 120.891 118.700 0.022 0.000 2.427 89 N HA -0.044 4.696 4.740 -0.000 0.000 0.269 89 N C 0.848 176.383 175.510 0.041 0.000 1.235 89 N CA 0.742 53.808 53.050 0.027 0.000 0.934 89 N CB 1.111 39.614 38.487 0.027 0.000 1.121 89 N HN 0.805 nan 8.380 nan 0.000 0.480 90 S N 4.146 119.868 115.700 0.038 0.000 2.383 90 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 90 S C 1.680 176.337 174.600 0.094 0.000 1.030 90 S CA 0.798 59.031 58.200 0.054 0.000 1.002 90 S CB -0.066 63.149 63.200 0.026 0.000 0.829 90 S HN 0.600 nan 8.310 nan 0.000 0.467 91 K N 1.177 121.625 120.400 0.080 0.000 2.057 91 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 91 K C 2.293 178.999 176.600 0.176 0.000 1.050 91 K CA 1.555 57.919 56.287 0.128 0.000 0.935 91 K CB -0.375 32.170 32.500 0.076 0.000 0.715 91 K HN 0.614 nan 8.250 nan 0.000 0.439 92 E N 0.528 120.790 120.200 0.104 0.000 2.110 92 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 92 E C 1.578 178.221 176.600 0.070 0.000 0.988 92 E CA 1.631 58.075 56.400 0.075 0.000 0.804 92 E CB -0.036 29.691 29.700 0.045 0.000 0.745 92 E HN 0.266 nan 8.360 nan 0.000 0.458 93 D N -0.185 120.266 120.400 0.086 0.000 2.117 93 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 93 D C 1.591 177.950 176.300 0.099 0.000 0.987 93 D CA 1.173 55.217 54.000 0.074 0.000 0.829 93 D CB -0.311 40.535 40.800 0.077 0.000 0.961 93 D HN 0.408 nan 8.370 nan 0.000 0.460 94 W N 1.604 122.895 121.300 -0.015 0.000 2.363 94 W HA -0.140 4.520 4.660 -0.000 0.000 0.296 94 W C 1.382 177.890 176.519 -0.019 0.000 1.212 94 W CA 1.207 58.540 57.345 -0.020 0.000 1.260 94 W CB -0.120 29.325 29.460 -0.025 0.000 1.131 94 W HN 0.067 nan 8.180 nan 0.000 0.530 95 E N 0.369 120.472 120.200 -0.162 0.000 2.106 95 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 95 E C 2.383 178.825 176.600 -0.263 0.000 0.984 95 E CA 1.593 57.829 56.400 -0.273 0.000 0.806 95 E CB -0.522 29.150 29.700 -0.048 0.000 0.750 95 E HN 0.077 nan 8.360 nan 0.000 0.458 96 S N 0.636 116.245 115.700 -0.152 0.000 2.343 96 S HA -0.174 4.296 4.470 -0.000 0.000 0.219 96 S C 1.990 176.489 174.600 -0.170 0.000 1.033 96 S CA 1.184 59.312 58.200 -0.118 0.000 1.014 96 S CB -0.018 63.147 63.200 -0.059 0.000 0.915 96 S HN 0.141 nan 8.310 nan 0.000 0.435 97 R N 0.215 120.601 120.500 -0.192 0.000 2.080 97 R HA -0.019 4.321 4.340 -0.000 0.000 0.236 97 R C 2.268 178.369 176.300 -0.332 0.000 1.137 97 R CA 1.559 57.537 56.100 -0.202 0.000 0.943 97 R CB -0.539 29.686 30.300 -0.125 0.000 0.846 97 R HN 0.379 nan 8.270 nan 0.000 0.431 98 I N 1.212 121.391 120.570 -0.650 0.000 2.493 98 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 98 I C 2.007 177.879 176.117 -0.408 0.000 1.160 98 I CA 1.373 62.238 61.300 -0.726 0.000 1.445 98 I CB -0.409 36.750 38.000 -1.401 0.000 1.086 98 I HN 0.164 nan 8.210 nan 0.000 0.433 99 R N 0.046 120.353 120.500 -0.321 0.000 2.073 99 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 99 R C 2.304 178.534 176.300 -0.116 0.000 1.120 99 R CA 1.304 57.298 56.100 -0.175 0.000 0.967 99 R CB -0.263 29.958 30.300 -0.132 0.000 0.862 99 R HN 0.339 nan 8.270 nan 0.000 0.436 100 A N 1.026 123.773 122.820 -0.123 0.000 1.902 100 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 100 A C 2.004 179.548 177.584 -0.068 0.000 1.181 100 A CA 1.233 53.223 52.037 -0.078 0.000 0.623 100 A CB -0.363 18.593 19.000 -0.073 0.000 0.818 100 A HN 0.313 nan 8.150 nan 0.000 0.443 101 Q N -0.897 118.844 119.800 -0.097 0.000 2.119 101 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 101 Q C 2.335 178.308 176.000 -0.045 0.000 0.972 101 Q CA 1.387 57.144 55.803 -0.076 0.000 0.847 101 Q CB -0.113 28.578 28.738 -0.078 0.000 0.903 101 Q HN 0.617 nan 8.270 nan 0.000 0.433 102 R N -0.524 119.944 120.500 -0.054 0.000 2.090 102 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 102 R C 2.259 178.629 176.300 0.118 0.000 1.110 102 R CA 1.449 57.579 56.100 0.050 0.000 0.973 102 R CB -0.082 30.242 30.300 0.040 0.000 0.869 102 R HN 0.170 nan 8.270 nan 0.000 0.440 103 T N 1.060 115.645 114.554 0.051 0.000 2.777 103 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 103 T C 1.634 176.369 174.700 0.057 0.000 1.040 103 T CA 1.364 63.495 62.100 0.052 0.000 1.141 103 T CB -0.079 68.798 68.868 0.015 0.000 0.868 103 T HN 0.061 nan 8.240 nan 0.000 0.444 104 K N 1.580 122.001 120.400 0.034 0.000 1.991 104 K HA 0.003 4.323 4.320 -0.000 0.000 0.212 104 K C 2.073 178.715 176.600 0.070 0.000 1.049 104 K CA 1.470 57.773 56.287 0.027 0.000 0.932 104 K CB -0.953 31.542 32.500 -0.008 0.000 0.717 104 K HN 0.294 nan 8.250 nan 0.000 0.441 105 L N 0.260 121.551 121.223 0.114 0.000 2.079 105 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 105 L C 2.781 179.847 176.870 0.327 0.000 1.081 105 L CA 1.643 56.622 54.840 0.232 0.000 0.752 105 L CB -0.456 41.754 42.059 0.252 0.000 0.896 105 L HN 0.298 nan 8.230 nan 0.000 0.433 106 R N 0.480 121.141 120.500 0.268 0.000 2.096 106 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 106 R C 2.083 178.398 176.300 0.024 0.000 1.127 106 R CA 1.494 57.676 56.100 0.137 0.000 0.968 106 R CB 0.011 30.383 30.300 0.120 0.000 0.861 106 R HN 0.458 nan 8.270 nan 0.000 0.440 107 E N 0.355 120.578 120.200 0.039 0.000 2.072 107 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 107 E C 2.044 178.646 176.600 0.003 0.000 0.982 107 E CA 0.987 57.393 56.400 0.009 0.000 0.803 107 E CB -0.041 29.666 29.700 0.011 0.000 0.755 107 E HN 0.350 nan 8.360 nan 0.000 0.453 108 L N 0.779 122.018 121.223 0.028 0.000 2.265 108 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 108 L C 2.691 179.565 176.870 0.007 0.000 1.117 108 L CA 0.854 55.709 54.840 0.025 0.000 0.782 108 L CB -0.351 41.737 42.059 0.050 0.000 0.914 108 L HN 0.092 nan 8.230 nan 0.000 0.441 109 R N 0.238 120.723 120.500 -0.025 0.000 2.062 109 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 109 R C 1.780 178.015 176.300 -0.110 0.000 1.125 109 R CA 1.410 57.443 56.100 -0.112 0.000 0.966 109 R CB 0.050 30.132 30.300 -0.364 0.000 0.861 109 R HN 0.309 nan 8.270 nan 0.000 0.433 110 D N 0.503 120.842 120.400 -0.101 0.000 2.117 110 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 110 D C 1.582 177.853 176.300 -0.049 0.000 0.982 110 D CA 1.066 55.020 54.000 -0.078 0.000 0.828 110 D CB -0.296 40.464 40.800 -0.065 0.000 0.967 110 D HN 0.436 nan 8.370 nan 0.000 0.464 111 E N 0.349 120.528 120.200 -0.035 0.000 2.273 111 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 111 E C 1.230 177.817 176.600 -0.021 0.000 1.002 111 E CA 1.283 57.670 56.400 -0.022 0.000 0.828 111 E CB -0.036 29.655 29.700 -0.014 0.000 0.747 111 E HN 0.343 nan 8.360 nan 0.000 0.491 112 G N -0.914 107.871 108.800 -0.026 0.000 2.232 112 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.226 112 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.226 112 G C 1.070 175.965 174.900 -0.009 0.000 0.996 112 G CA 0.574 45.662 45.100 -0.020 0.000 0.626 112 G HN 0.340 nan 8.290 nan 0.000 0.509 113 T N 0.701 115.253 114.554 -0.004 0.000 2.849 113 T HA 0.138 4.488 4.350 -0.000 0.000 0.270 113 T C 1.025 175.734 174.700 0.016 0.000 1.066 113 T CA 1.340 63.443 62.100 0.005 0.000 1.130 113 T CB -0.020 68.852 68.868 0.006 0.000 0.864 113 T HN 0.419 nan 8.240 nan 0.000 0.481 114 L N 1.274 122.512 121.223 0.025 0.000 2.365 114 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 114 L C 0.231 177.124 176.870 0.039 0.000 1.000 114 L CA -0.984 53.887 54.840 0.052 0.000 0.819 114 L CB 2.027 44.151 42.059 0.108 0.000 1.284 114 L HN 0.043 nan 8.230 nan 0.000 0.418 115 S N -0.343 115.387 115.700 0.049 0.000 2.601 115 S HA 0.107 4.577 4.470 -0.000 0.000 0.271 115 S C 1.134 175.773 174.600 0.066 0.000 1.305 115 S CA -0.183 58.039 58.200 0.035 0.000 1.022 115 S CB 1.493 64.714 63.200 0.034 0.000 0.940 115 S HN 0.732 nan 8.310 nan 0.000 0.525 116 S N 1.224 116.942 115.700 0.030 0.000 2.520 116 S HA -0.161 4.309 4.470 -0.000 0.000 0.249 116 S C 1.664 176.347 174.600 0.139 0.000 0.983 116 S CA 1.012 59.246 58.200 0.056 0.000 0.958 116 S CB -1.015 62.181 63.200 -0.007 0.000 0.750 116 S HN 1.046 nan 8.310 nan 0.000 0.527 117 S N 1.216 116.979 115.700 0.106 0.000 2.456 117 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 117 S C 1.902 176.571 174.600 0.116 0.000 1.035 117 S CA 0.026 58.286 58.200 0.099 0.000 0.940 117 S CB -0.430 62.809 63.200 0.065 0.000 0.799 117 S HN 0.629 nan 8.310 nan 0.000 0.508 118 Q N 0.040 119.915 119.800 0.124 0.000 2.049 118 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 118 Q C 1.974 178.072 176.000 0.163 0.000 0.971 118 Q CA 1.489 57.367 55.803 0.126 0.000 0.833 118 Q CB -0.586 28.215 28.738 0.105 0.000 0.896 118 Q HN 0.715 nan 8.270 nan 0.000 0.434 119 Y N 2.153 122.489 120.300 0.059 0.000 2.040 119 Y HA -0.362 4.188 4.550 -0.000 0.000 0.275 119 Y C 2.522 178.485 175.900 0.106 0.000 1.171 119 Y CA 2.158 60.300 58.100 0.070 0.000 1.123 119 Y CB -0.189 38.287 38.460 0.027 0.000 0.963 119 Y HN -0.084 nan 8.280 nan 0.000 0.493 120 R N 1.160 121.711 120.500 0.085 0.000 2.113 120 R HA -0.230 4.110 4.340 -0.000 0.000 0.244 120 R C 2.236 178.544 176.300 0.013 0.000 1.142 120 R CA 2.252 58.341 56.100 -0.019 0.000 0.953 120 R CB -1.233 29.121 30.300 0.090 0.000 0.860 120 R HN 0.663 nan 8.270 nan 0.000 0.438 121 D N -0.467 119.973 120.400 0.066 0.000 2.117 121 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 121 D C 1.829 178.199 176.300 0.117 0.000 0.987 121 D CA 1.410 55.466 54.000 0.093 0.000 0.829 121 D CB 0.114 40.981 40.800 0.112 0.000 0.961 121 D HN 0.324 nan 8.370 nan 0.000 0.460 122 L N -0.406 120.886 121.223 0.116 0.000 2.095 122 L HA -0.127 4.213 4.340 -0.000 0.000 0.204 122 L C 2.585 179.544 176.870 0.148 0.000 1.080 122 L CA 0.642 55.585 54.840 0.173 0.000 0.759 122 L CB -0.631 41.494 42.059 0.109 0.000 0.914 122 L HN 0.087 nan 8.230 nan 0.000 0.439 123 Y N 1.349 121.538 120.300 -0.185 0.000 2.097 123 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 123 Y C 2.282 178.135 175.900 -0.078 0.000 1.152 123 Y CA 2.002 59.960 58.100 -0.236 0.000 1.136 123 Y CB -0.130 37.998 38.460 -0.554 0.000 0.975 123 Y HN 0.206 nan 8.280 nan 0.000 0.498 124 D N 0.024 120.519 120.400 0.158 0.000 2.123 124 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 124 D C 2.016 178.312 176.300 -0.008 0.000 0.992 124 D CA 1.621 55.673 54.000 0.087 0.000 0.833 124 D CB -0.205 40.651 40.800 0.092 0.000 0.954 124 D HN 0.402 nan 8.370 nan 0.000 0.455 125 K N 0.328 120.727 120.400 -0.001 0.000 2.097 125 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 125 K C 2.106 178.561 176.600 -0.241 0.000 1.050 125 K CA 0.964 57.171 56.287 -0.133 0.000 0.938 125 K CB -0.026 32.384 32.500 -0.150 0.000 0.718 125 K HN 0.030 nan 8.250 nan 0.000 0.442 126 A N 1.216 124.026 122.820 -0.018 0.000 1.877 126 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 126 A C 2.413 179.980 177.584 -0.029 0.000 1.186 126 A CA 1.926 53.983 52.037 0.033 0.000 0.620 126 A CB -1.219 17.859 19.000 0.131 0.000 0.822 126 A HN 0.420 nan 8.150 nan 0.000 0.443 127 G N -0.880 107.861 108.800 -0.099 0.000 2.470 127 G HA2 0.087 4.047 3.960 -0.000 0.000 0.220 127 G HA3 0.087 4.047 3.960 -0.000 0.000 0.220 127 G C 1.258 176.202 174.900 0.074 0.000 1.121 127 G CA 1.090 46.198 45.100 0.014 0.000 0.766 127 G HN 0.775 nan 8.290 nan 0.000 0.553 128 G N -0.435 108.344 108.800 -0.034 0.000 2.985 128 G HA2 0.383 4.343 3.960 -0.000 0.000 0.209 128 G HA3 0.383 4.343 3.960 -0.000 0.000 0.209 128 G C 1.109 175.945 174.900 -0.107 0.000 1.165 128 G CA 0.427 45.479 45.100 -0.079 0.000 0.776 128 G HN 1.303 nan 8.290 nan 0.000 0.541 129 G N 0.408 109.185 108.800 -0.038 0.000 2.256 129 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.272 129 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.272 129 G C 0.738 175.508 174.900 -0.216 0.000 1.076 129 G CA 0.349 45.437 45.100 -0.020 0.000 0.882 129 G HN 0.376 nan 8.290 nan 0.000 0.497 130 E N -1.101 118.787 120.200 -0.519 0.000 2.385 130 E HA 0.150 4.500 4.350 -0.000 0.000 0.194 130 E C 0.610 176.691 176.600 -0.864 0.000 1.013 130 E CA 0.600 56.511 56.400 -0.816 0.000 0.866 130 E CB 0.156 29.117 29.700 -1.232 0.000 0.832 130 E HN 0.661 nan 8.360 nan 0.000 0.500 131 F N 0.610 120.514 119.950 -0.077 0.000 2.482 131 F HA 0.285 4.812 4.527 -0.000 0.000 0.331 131 F C 1.159 176.950 175.800 -0.016 0.000 1.115 131 F CA -1.036 56.925 58.000 -0.064 0.000 0.955 131 F CB 1.450 40.399 39.000 -0.085 0.000 1.136 131 F HN -0.309 nan 8.300 nan 0.000 0.452 132 D N 0.738 121.230 120.400 0.152 0.000 2.224 132 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 132 D C 0.657 177.008 176.300 0.085 0.000 0.965 132 D CA 1.089 55.148 54.000 0.098 0.000 0.852 132 D CB 0.268 41.110 40.800 0.069 0.000 0.947 132 D HN 0.511 nan 8.370 nan 0.000 0.494 133 S N -2.140 113.615 115.700 0.092 0.000 2.661 133 S HA 0.258 4.728 4.470 -0.000 0.000 0.268 133 S C 0.727 175.340 174.600 0.022 0.000 1.162 133 S CA -0.723 57.502 58.200 0.042 0.000 0.817 133 S CB 1.381 64.597 63.200 0.026 0.000 1.141 133 S HN -0.202 nan 8.310 nan 0.000 0.477 134 V N 1.494 121.401 119.914 -0.012 0.000 2.261 134 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 134 V C 3.103 179.173 176.094 -0.039 0.000 1.047 134 V CA 2.751 65.027 62.300 -0.040 0.000 1.015 134 V CB -1.677 30.125 31.823 -0.036 0.000 0.642 134 V HN 1.043 nan 8.190 nan 0.000 0.446 135 A N -0.030 122.780 122.820 -0.016 0.000 1.884 135 A HA -0.385 3.935 4.320 -0.000 0.000 0.219 135 A C 2.033 179.618 177.584 0.002 0.000 1.197 135 A CA 2.647 54.680 52.037 -0.007 0.000 0.637 135 A CB -0.998 18.004 19.000 0.003 0.000 0.827 135 A HN 0.599 nan 8.150 nan 0.000 0.450 136 D N -1.129 119.287 120.400 0.025 0.000 2.149 136 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 136 D C 1.751 178.073 176.300 0.037 0.000 0.990 136 D CA 1.313 55.353 54.000 0.067 0.000 0.839 136 D CB -0.124 40.745 40.800 0.114 0.000 0.948 136 D HN 0.331 nan 8.370 nan 0.000 0.460 137 L N 0.777 121.939 121.223 -0.102 0.000 2.005 137 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 137 L C 1.884 178.632 176.870 -0.203 0.000 1.072 137 L CA 1.736 56.322 54.840 -0.423 0.000 0.744 137 L CB -0.627 41.125 42.059 -0.512 0.000 0.895 137 L HN 0.010 nan 8.230 nan 0.000 0.433 138 E N -0.509 119.626 120.200 -0.109 0.000 2.070 138 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 138 E C 2.296 178.886 176.600 -0.017 0.000 1.004 138 E CA 1.548 57.915 56.400 -0.055 0.000 0.805 138 E CB -0.167 29.511 29.700 -0.036 0.000 0.744 138 E HN 0.469 nan 8.360 nan 0.000 0.451 139 R N -0.150 120.357 120.500 0.011 0.000 2.080 139 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 139 R C 2.401 178.736 176.300 0.059 0.000 1.137 139 R CA 1.684 57.805 56.100 0.035 0.000 0.943 139 R CB -0.551 29.784 30.300 0.057 0.000 0.846 139 R HN 0.292 nan 8.270 nan 0.000 0.431 140 Y N 1.504 121.788 120.300 -0.028 0.000 2.207 140 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 140 Y C 1.986 177.873 175.900 -0.023 0.000 1.156 140 Y CA 1.378 59.482 58.100 0.006 0.000 1.182 140 Y CB -0.195 38.301 38.460 0.059 0.000 0.979 140 Y HN -0.004 nan 8.280 nan 0.000 0.521 141 I N 0.203 120.769 120.570 -0.008 0.000 2.264 141 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 141 I C 0.592 176.638 176.117 -0.118 0.000 1.111 141 I CA 1.488 62.744 61.300 -0.073 0.000 1.382 141 I CB -0.444 37.539 38.000 -0.029 0.000 1.060 141 I HN 0.177 nan 8.210 nan 0.000 0.418 142 D N 2.388 122.735 120.400 -0.087 0.000 2.977 142 D HA 0.365 5.005 4.640 -0.000 0.000 0.241 142 D C 0.692 176.928 176.300 -0.105 0.000 1.206 142 D CA 0.579 54.534 54.000 -0.075 0.000 0.902 142 D CB -0.462 40.313 40.800 -0.042 0.000 1.131 142 D HN 0.342 nan 8.370 nan 0.000 0.447 143 A N 0.000 122.712 122.820 -0.180 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.914 52.037 -0.204 0.000 0.836 143 A CB 0.000 18.931 19.000 -0.116 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486