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 1vql_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 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 2 D N 2.224 122.628 120.400 0.007 0.000 2.542 2 D HA 0.381 5.021 4.640 -0.000 0.000 0.252 2 D C 0.332 176.652 176.300 0.034 0.000 1.222 2 D CA -0.656 53.355 54.000 0.018 0.000 0.895 2 D CB 1.367 42.174 40.800 0.013 0.000 1.207 2 D HN 0.635 nan 8.370 nan 0.000 0.558 3 L N 2.743 124.007 121.223 0.068 0.000 2.769 3 L HA 0.074 4.414 4.340 -0.000 0.000 0.240 3 L C 2.145 179.116 176.870 0.168 0.000 1.163 3 L CA -0.146 54.772 54.840 0.131 0.000 0.962 3 L CB 0.056 42.252 42.059 0.229 0.000 1.258 3 L HN 0.267 nan 8.230 nan 0.000 0.513 4 S N 0.579 116.330 115.700 0.086 0.000 2.400 4 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 4 S C 2.142 176.783 174.600 0.067 0.000 1.025 4 S CA 1.035 59.269 58.200 0.057 0.000 0.993 4 S CB -0.165 63.049 63.200 0.024 0.000 0.808 4 S HN 0.420 nan 8.310 nan 0.000 0.478 5 A N 1.552 124.412 122.820 0.067 0.000 1.897 5 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 5 A C 2.301 179.940 177.584 0.091 0.000 1.181 5 A CA 1.434 53.506 52.037 0.058 0.000 0.620 5 A CB -0.850 18.172 19.000 0.038 0.000 0.821 5 A HN 0.484 nan 8.150 nan 0.000 0.443 6 Q N 0.162 120.038 119.800 0.126 0.000 2.135 6 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 6 Q C 2.016 178.235 176.000 0.366 0.000 0.981 6 Q CA 1.613 57.520 55.803 0.173 0.000 0.856 6 Q CB -0.144 28.636 28.738 0.070 0.000 0.902 6 Q HN 0.432 nan 8.270 nan 0.000 0.425 7 K N 0.178 120.791 120.400 0.354 0.000 2.057 7 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 7 K C 2.001 178.651 176.600 0.083 0.000 1.049 7 K CA 1.240 57.603 56.287 0.126 0.000 0.931 7 K CB -0.273 32.165 32.500 -0.104 0.000 0.714 7 K HN 0.214 nan 8.250 nan 0.000 0.440 8 R N 0.941 121.484 120.500 0.072 0.000 2.081 8 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 8 R C 2.375 178.711 176.300 0.059 0.000 1.131 8 R CA 0.983 57.111 56.100 0.047 0.000 0.960 8 R CB -0.159 30.162 30.300 0.035 0.000 0.856 8 R HN 0.092 nan 8.270 nan 0.000 0.436 9 L N 0.088 121.358 121.223 0.079 0.000 2.072 9 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 9 L C 2.736 179.658 176.870 0.087 0.000 1.079 9 L CA 1.085 55.967 54.840 0.069 0.000 0.752 9 L CB -0.537 41.558 42.059 0.060 0.000 0.906 9 L HN 0.291 nan 8.230 nan 0.000 0.436 10 A N 0.295 123.201 122.820 0.143 0.000 1.902 10 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 10 A C 2.530 180.179 177.584 0.109 0.000 1.181 10 A CA 1.739 53.878 52.037 0.170 0.000 0.623 10 A CB -0.678 18.533 19.000 0.351 0.000 0.818 10 A HN 0.390 nan 8.150 nan 0.000 0.443 11 A N -0.440 122.425 122.820 0.075 0.000 1.972 11 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 11 A C 1.813 179.421 177.584 0.040 0.000 1.169 11 A CA 2.134 54.197 52.037 0.042 0.000 0.635 11 A CB -0.577 18.435 19.000 0.019 0.000 0.810 11 A HN 0.581 nan 8.150 nan 0.000 0.446 12 D N -1.191 119.235 120.400 0.043 0.000 2.137 12 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 12 D C 1.811 178.132 176.300 0.036 0.000 0.970 12 D CA 1.244 55.264 54.000 0.034 0.000 0.837 12 D CB -0.004 40.814 40.800 0.031 0.000 0.981 12 D HN 0.115 nan 8.370 nan 0.000 0.475 13 V N 0.108 120.049 119.914 0.045 0.000 2.515 13 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 13 V C 1.830 177.951 176.094 0.044 0.000 1.058 13 V CA 1.311 63.637 62.300 0.042 0.000 1.064 13 V CB -0.270 31.581 31.823 0.047 0.000 0.675 13 V HN 0.289 nan 8.190 nan 0.000 0.461 14 L N -0.006 121.249 121.223 0.054 0.000 2.558 14 L HA 0.211 4.551 4.340 -0.000 0.000 0.225 14 L C 1.088 177.981 176.870 0.038 0.000 1.128 14 L CA 0.936 55.807 54.840 0.051 0.000 0.868 14 L CB -0.276 41.824 42.059 0.068 0.000 1.006 14 L HN 0.448 nan 8.230 nan 0.000 0.454 15 D N 1.299 121.719 120.400 0.033 0.000 2.746 15 D HA -0.164 4.476 4.640 -0.000 0.000 0.241 15 D C -0.912 175.401 176.300 0.022 0.000 1.140 15 D CA 0.205 54.219 54.000 0.024 0.000 0.707 15 D CB -0.432 40.380 40.800 0.020 0.000 1.034 15 D HN 0.038 nan 8.370 nan 0.000 0.423 16 V N -0.409 119.519 119.914 0.023 0.000 3.206 16 V HA 0.693 4.813 4.120 -0.000 0.000 0.305 16 V C 1.086 177.187 176.094 0.012 0.000 1.257 16 V CA -0.526 61.785 62.300 0.018 0.000 1.057 16 V CB 1.936 33.773 31.823 0.023 0.000 1.075 16 V HN 0.306 nan 8.190 nan 0.000 0.443 17 G N 0.213 109.016 108.800 0.006 0.000 2.442 17 G HA2 0.291 4.251 3.960 -0.000 0.000 0.249 17 G HA3 0.291 4.251 3.960 -0.000 0.000 0.249 17 G C 0.554 175.449 174.900 -0.009 0.000 1.263 17 G CA -0.191 44.908 45.100 -0.001 0.000 0.846 17 G HN 0.824 nan 8.290 nan 0.000 0.555 18 K N 1.353 121.743 120.400 -0.017 0.000 2.127 18 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 18 K C 1.946 178.510 176.600 -0.060 0.000 1.047 18 K CA 1.482 57.745 56.287 -0.041 0.000 0.927 18 K CB 0.006 32.481 32.500 -0.042 0.000 0.716 18 K HN 0.464 nan 8.250 nan 0.000 0.450 19 N N 0.689 119.366 118.700 -0.038 0.000 2.519 19 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 19 N C 1.186 176.683 175.510 -0.022 0.000 1.062 19 N CA 0.833 53.862 53.050 -0.035 0.000 0.910 19 N CB 0.104 38.578 38.487 -0.021 0.000 0.958 19 N HN 0.256 nan 8.380 nan 0.000 0.445 20 R N 0.312 120.803 120.500 -0.014 0.000 2.334 20 R HA 0.104 4.444 4.340 -0.000 0.000 0.212 20 R C 0.570 176.887 176.300 0.029 0.000 0.897 20 R CA -0.121 55.985 56.100 0.010 0.000 1.056 20 R CB 0.638 30.946 30.300 0.012 0.000 1.046 20 R HN -0.014 nan 8.270 nan 0.000 0.513 21 V N -0.493 119.413 119.914 -0.013 0.000 2.686 21 V HA 0.245 4.365 4.120 -0.000 0.000 0.295 21 V C -0.986 175.103 176.094 -0.009 0.000 1.055 21 V CA -0.621 61.679 62.300 0.000 0.000 1.050 21 V CB 0.966 32.747 31.823 -0.069 0.000 0.984 21 V HN 0.301 nan 8.190 nan 0.000 0.482 22 W N 6.885 128.141 121.300 -0.073 0.000 2.532 22 W HA 0.723 5.383 4.660 0.000 0.000 0.321 22 W C -1.698 174.935 176.519 0.190 0.000 1.037 22 W CA -1.190 56.139 57.345 -0.026 0.000 1.220 22 W CB 1.774 31.245 29.460 0.018 0.000 1.361 22 W HN 0.526 nan 8.180 nan 0.000 0.468 23 F N 5.801 125.387 119.950 -0.607 0.000 2.427 23 F HA 0.210 4.737 4.527 -0.000 0.000 0.346 23 F C 0.658 175.725 175.800 -1.221 0.000 1.120 23 F CA -1.790 55.824 58.000 -0.643 0.000 1.033 23 F CB 0.835 39.625 39.000 -0.349 0.000 1.126 23 F HN 0.335 nan 8.300 nan 0.000 0.462 24 N N 5.499 123.621 118.700 -0.963 0.000 2.411 24 N HA 0.002 4.742 4.740 -0.000 0.000 0.265 24 N C -1.792 173.480 175.510 -0.397 0.000 1.266 24 N CA -0.909 51.630 53.050 -0.852 0.000 0.889 24 N CB 1.249 39.591 38.487 -0.242 0.000 1.069 24 N HN 0.215 nan 8.380 nan 0.000 0.476 25 P HA -0.116 nan 4.420 nan 0.000 0.217 25 P C 0.183 177.437 177.300 -0.077 0.000 1.148 25 P CA 1.411 64.430 63.100 -0.134 0.000 0.828 25 P CB 0.241 31.907 31.700 -0.056 0.000 0.783 26 E N -1.041 119.127 120.200 -0.052 0.000 2.502 26 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 26 E C 0.800 177.374 176.600 -0.043 0.000 1.062 26 E CA 0.214 56.597 56.400 -0.027 0.000 0.867 26 E CB -0.057 29.647 29.700 0.005 0.000 0.888 26 E HN 0.278 nan 8.360 nan 0.000 0.510 27 R N 0.327 120.780 120.500 -0.079 0.000 2.690 27 R HA 0.162 4.502 4.340 -0.000 0.000 0.419 27 R C 0.849 177.077 176.300 -0.120 0.000 1.090 27 R CA -0.042 56.004 56.100 -0.089 0.000 1.064 27 R CB 0.407 30.652 30.300 -0.091 0.000 1.391 27 R HN 0.134 nan 8.270 nan 0.000 0.586 28 Q N 0.113 119.854 119.800 -0.099 0.000 2.124 28 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 28 Q C 2.046 177.991 176.000 -0.090 0.000 0.977 28 Q CA 1.740 57.486 55.803 -0.095 0.000 0.850 28 Q CB 0.013 28.717 28.738 -0.056 0.000 0.901 28 Q HN 0.475 nan 8.270 nan 0.000 0.429 29 G N 1.353 110.111 108.800 -0.070 0.000 2.421 29 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 29 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 29 G C 0.997 175.854 174.900 -0.072 0.000 1.171 29 G CA 1.082 46.146 45.100 -0.059 0.000 0.775 29 G HN 0.253 nan 8.290 nan 0.000 0.543 30 D N 0.639 120.989 120.400 -0.083 0.000 2.123 30 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 30 D C 2.596 178.820 176.300 -0.126 0.000 0.976 30 D CA 0.476 54.423 54.000 -0.089 0.000 0.831 30 D CB -0.072 40.680 40.800 -0.080 0.000 0.974 30 D HN 0.361 nan 8.370 nan 0.000 0.469 31 I N 1.516 121.975 120.570 -0.186 0.000 2.286 31 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 31 I C 2.513 178.508 176.117 -0.204 0.000 1.115 31 I CA 0.740 61.869 61.300 -0.284 0.000 1.392 31 I CB -0.241 37.457 38.000 -0.503 0.000 1.065 31 I HN -0.098 nan 8.210 nan 0.000 0.418 32 A N 0.279 123.016 122.820 -0.139 0.000 2.019 32 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 32 A C 1.831 179.375 177.584 -0.066 0.000 1.164 32 A CA 1.678 53.665 52.037 -0.085 0.000 0.644 32 A CB -0.400 18.564 19.000 -0.059 0.000 0.805 32 A HN 0.369 nan 8.150 nan 0.000 0.449 33 D N 0.124 120.482 120.400 -0.070 0.000 2.333 33 D HA 0.168 4.808 4.640 -0.000 0.000 0.208 33 D C 0.928 177.196 176.300 -0.054 0.000 0.984 33 D CA 0.808 54.776 54.000 -0.052 0.000 0.873 33 D CB -0.218 40.554 40.800 -0.047 0.000 0.935 33 D HN 0.382 nan 8.370 nan 0.000 0.521 34 A N 1.514 124.289 122.820 -0.075 0.000 2.496 34 A HA 0.077 4.397 4.320 -0.000 0.000 0.278 34 A C 1.175 178.731 177.584 -0.047 0.000 1.137 34 A CA 0.017 52.012 52.037 -0.069 0.000 0.805 34 A CB -0.117 18.819 19.000 -0.106 0.000 1.077 34 A HN -0.009 nan 8.150 nan 0.000 0.513 35 I N 2.030 122.582 120.570 -0.031 0.000 2.685 35 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 35 I C 1.756 177.867 176.117 -0.011 0.000 1.102 35 I CA 1.669 62.958 61.300 -0.018 0.000 1.442 35 I CB -1.415 36.577 38.000 -0.014 0.000 1.194 35 I HN 0.683 nan 8.210 nan 0.000 0.448 36 T N -1.278 113.270 114.554 -0.011 0.000 2.881 36 T HA 0.327 4.677 4.350 -0.000 0.000 0.278 36 T C 1.166 175.865 174.700 -0.003 0.000 0.982 36 T CA -0.472 61.625 62.100 -0.005 0.000 0.989 36 T CB 1.762 70.627 68.868 -0.005 0.000 1.058 36 T HN 0.018 nan 8.240 nan 0.000 0.529 37 R N -0.035 120.467 120.500 0.004 0.000 2.096 37 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 37 R C 2.396 178.699 176.300 0.005 0.000 1.127 37 R CA 1.392 57.497 56.100 0.009 0.000 0.968 37 R CB -0.336 29.972 30.300 0.013 0.000 0.861 37 R HN 0.791 nan 8.270 nan 0.000 0.440 38 E N 0.974 121.175 120.200 0.002 0.000 2.077 38 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 38 E C 1.174 177.770 176.600 -0.006 0.000 0.989 38 E CA 1.583 57.983 56.400 -0.000 0.000 0.800 38 E CB -0.128 29.571 29.700 -0.001 0.000 0.746 38 E HN 0.180 nan 8.360 nan 0.000 0.452 39 D N -0.610 119.782 120.400 -0.013 0.000 2.178 39 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 39 D C 1.928 178.209 176.300 -0.032 0.000 0.980 39 D CA 1.032 55.018 54.000 -0.024 0.000 0.842 39 D CB -0.049 40.732 40.800 -0.032 0.000 0.948 39 D HN 0.137 nan 8.370 nan 0.000 0.472 40 V N 1.075 120.975 119.914 -0.023 0.000 2.323 40 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 40 V C 2.448 178.541 176.094 -0.001 0.000 1.041 40 V CA 1.383 63.671 62.300 -0.020 0.000 1.025 40 V CB -0.318 31.510 31.823 0.008 0.000 0.656 40 V HN 0.125 nan 8.190 nan 0.000 0.451 41 R N -0.101 120.404 120.500 0.008 0.000 2.105 41 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 41 R C 2.332 178.638 176.300 0.011 0.000 1.135 41 R CA 1.745 57.855 56.100 0.016 0.000 0.967 41 R CB -0.345 29.964 30.300 0.014 0.000 0.861 41 R HN 0.599 nan 8.270 nan 0.000 0.442 42 E N 1.006 121.206 120.200 -0.000 0.000 2.038 42 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 42 E C 1.973 178.571 176.600 -0.004 0.000 1.000 42 E CA 1.130 57.528 56.400 -0.003 0.000 0.803 42 E CB -0.023 29.670 29.700 -0.012 0.000 0.750 42 E HN 0.263 nan 8.360 nan 0.000 0.448 43 L N 0.138 121.351 121.223 -0.018 0.000 2.201 43 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 43 L C 2.359 179.237 176.870 0.012 0.000 1.105 43 L CA 0.313 55.139 54.840 -0.025 0.000 0.775 43 L CB -0.121 41.890 42.059 -0.080 0.000 0.913 43 L HN 0.100 nan 8.230 nan 0.000 0.440 44 V N -0.306 119.625 119.914 0.028 0.000 2.307 44 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 44 V C 2.081 178.208 176.094 0.055 0.000 1.045 44 V CA 1.883 64.219 62.300 0.060 0.000 1.024 44 V CB -0.439 31.420 31.823 0.059 0.000 0.651 44 V HN 0.425 nan 8.190 nan 0.000 0.449 45 D N 0.036 120.457 120.400 0.036 0.000 2.097 45 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 45 D C 2.157 178.477 176.300 0.033 0.000 0.989 45 D CA 1.225 55.243 54.000 0.030 0.000 0.827 45 D CB -0.305 40.507 40.800 0.020 0.000 0.966 45 D HN 0.525 nan 8.370 nan 0.000 0.456 46 E N -0.259 119.959 120.200 0.030 0.000 2.331 46 E HA -0.046 4.304 4.350 -0.000 0.000 0.199 46 E C 1.305 177.939 176.600 0.056 0.000 1.008 46 E CA 0.690 57.110 56.400 0.032 0.000 0.843 46 E CB -0.062 29.650 29.700 0.019 0.000 0.761 46 E HN 0.388 nan 8.360 nan 0.000 0.507 47 G N 0.089 108.934 108.800 0.075 0.000 2.179 47 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 47 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 47 G C 1.010 176.030 174.900 0.201 0.000 0.977 47 G CA 0.427 45.598 45.100 0.118 0.000 0.641 47 G HN 0.442 nan 8.290 nan 0.000 0.533 48 A N -0.693 122.211 122.820 0.140 0.000 2.067 48 A HA 0.533 4.853 4.320 -0.000 0.000 0.219 48 A C 1.103 178.780 177.584 0.155 0.000 1.158 48 A CA 1.305 53.414 52.037 0.120 0.000 0.661 48 A CB 0.012 19.009 19.000 -0.005 0.000 0.801 48 A HN 0.825 nan 8.150 nan 0.000 0.452 49 I N -0.156 120.531 120.570 0.195 0.000 2.466 49 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 49 I C -0.699 175.618 176.117 0.334 0.000 1.026 49 I CA -0.358 61.118 61.300 0.294 0.000 1.078 49 I CB 1.839 39.947 38.000 0.181 0.000 1.249 49 I HN 0.285 nan 8.210 nan 0.000 0.429 50 Q N 3.875 123.946 119.800 0.451 0.000 2.544 50 Q HA 0.800 5.140 4.340 -0.000 0.000 0.291 50 Q C -1.127 175.014 176.000 0.235 0.000 1.068 50 Q CA -1.080 54.894 55.803 0.285 0.000 0.785 50 Q CB 2.878 31.737 28.738 0.201 0.000 1.481 50 Q HN 0.718 nan 8.270 nan 0.000 0.430 51 A N 1.378 124.272 122.820 0.122 0.000 2.273 51 A HA 0.482 4.802 4.320 -0.000 0.000 0.315 51 A C -0.735 176.871 177.584 0.036 0.000 1.256 51 A CA -0.488 51.600 52.037 0.084 0.000 0.851 51 A CB 0.639 19.674 19.000 0.059 0.000 1.172 51 A HN 0.563 nan 8.150 nan 0.000 0.508 52 K N 1.887 122.309 120.400 0.037 0.000 2.380 52 K HA 0.111 4.431 4.320 -0.000 0.000 0.267 52 K C -0.349 176.245 176.600 -0.010 0.000 0.990 52 K CA 0.104 56.386 56.287 -0.008 0.000 0.946 52 K CB 0.372 32.879 32.500 0.011 0.000 0.937 52 K HN 0.719 nan 8.250 nan 0.000 0.491 53 D N 2.588 122.972 120.400 -0.026 0.000 2.341 53 D HA 0.032 4.672 4.640 -0.000 0.000 0.245 53 D C -0.274 176.019 176.300 -0.012 0.000 1.106 53 D CA 0.050 54.039 54.000 -0.019 0.000 0.905 53 D CB 0.961 41.745 40.800 -0.026 0.000 1.202 53 D HN 0.433 nan 8.370 nan 0.000 0.426 54 K N 0.411 120.807 120.400 -0.007 0.000 2.098 54 K HA 0.361 4.681 4.320 -0.000 0.000 0.261 54 K C 0.096 176.692 176.600 -0.006 0.000 0.987 54 K CA -0.867 55.417 56.287 -0.005 0.000 0.916 54 K CB 1.550 34.049 32.500 -0.002 0.000 1.039 54 K HN 0.259 nan 8.250 nan 0.000 0.455 55 K N 0.072 120.469 120.400 -0.005 0.000 2.106 55 K HA 0.547 4.867 4.320 -0.000 0.000 0.246 55 K C -0.469 176.129 176.600 -0.004 0.000 0.987 55 K CA -0.970 55.313 56.287 -0.006 0.000 0.904 55 K CB 1.539 34.036 32.500 -0.005 0.000 1.071 55 K HN 0.731 nan 8.250 nan 0.000 0.453 56 G N 1.105 109.903 108.800 -0.004 0.000 2.662 56 G HA2 0.248 4.208 3.960 -0.000 0.000 0.302 56 G HA3 0.248 4.208 3.960 -0.000 0.000 0.302 56 G C -1.367 173.531 174.900 -0.002 0.000 1.389 56 G CA -0.958 44.141 45.100 -0.003 0.000 0.998 56 G HN 0.575 nan 8.290 nan 0.000 0.502 57 N N 0.719 119.418 118.700 -0.001 0.000 2.458 57 N HA 0.224 4.964 4.740 -0.000 0.000 0.258 57 N C 0.597 176.107 175.510 -0.001 0.000 1.219 57 N CA 0.135 53.184 53.050 -0.001 0.000 0.902 57 N CB 0.981 39.469 38.487 0.000 0.000 1.076 57 N HN 0.368 nan 8.380 nan 0.000 0.455 58 S N 1.600 117.299 115.700 -0.001 0.000 2.564 58 S HA 0.179 4.649 4.470 -0.000 0.000 0.278 58 S C 1.168 175.768 174.600 0.000 0.000 1.333 58 S CA -0.319 57.881 58.200 -0.001 0.000 1.048 58 S CB 1.113 64.312 63.200 -0.001 0.000 0.900 58 S HN 0.441 nan 8.310 nan 0.000 0.505 59 R N 1.109 121.609 120.500 0.000 0.000 2.543 59 R HA 0.160 4.500 4.340 -0.000 0.000 0.323 59 R C 1.979 178.280 176.300 0.002 0.000 1.002 59 R CA -0.015 56.086 56.100 0.002 0.000 1.106 59 R CB 0.102 30.403 30.300 0.002 0.000 1.280 59 R HN 0.808 nan 8.270 nan 0.000 0.549 60 G N 1.417 110.218 108.800 0.001 0.000 2.480 60 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 60 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 60 G C 1.378 176.280 174.900 0.002 0.000 1.200 60 G CA 0.418 45.519 45.100 0.001 0.000 0.782 60 G HN 0.228 nan 8.290 nan 0.000 0.554 61 R N 0.577 121.079 120.500 0.003 0.000 2.159 61 R HA 0.025 4.365 4.340 -0.000 0.000 0.237 61 R C 2.910 179.214 176.300 0.007 0.000 1.131 61 R CA 1.004 57.107 56.100 0.005 0.000 0.982 61 R CB -0.291 30.012 30.300 0.004 0.000 0.868 61 R HN 0.382 nan 8.270 nan 0.000 0.453 62 A N 1.192 124.017 122.820 0.007 0.000 1.897 62 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 62 A C 2.063 179.654 177.584 0.010 0.000 1.181 62 A CA 0.910 52.952 52.037 0.009 0.000 0.620 62 A CB -0.240 18.765 19.000 0.008 0.000 0.821 62 A HN 0.176 nan 8.150 nan 0.000 0.443 63 R N -0.156 120.348 120.500 0.008 0.000 2.091 63 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 63 R C 2.145 178.451 176.300 0.009 0.000 1.136 63 R CA 1.624 57.729 56.100 0.007 0.000 0.959 63 R CB -0.309 29.994 30.300 0.004 0.000 0.856 63 R HN 0.662 nan 8.270 nan 0.000 0.437 64 E N 0.161 120.366 120.200 0.009 0.000 2.051 64 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 64 E C 2.114 178.727 176.600 0.021 0.000 0.991 64 E CA 0.962 57.369 56.400 0.010 0.000 0.799 64 E CB -0.072 29.633 29.700 0.008 0.000 0.748 64 E HN 0.230 nan 8.360 nan 0.000 0.449 65 R N 1.036 121.550 120.500 0.023 0.000 2.091 65 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 65 R C 2.226 178.549 176.300 0.037 0.000 1.136 65 R CA 1.731 57.850 56.100 0.033 0.000 0.959 65 R CB -0.040 30.276 30.300 0.026 0.000 0.856 65 R HN 0.189 nan 8.270 nan 0.000 0.437 66 Q N 0.091 119.908 119.800 0.028 0.000 2.096 66 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 66 Q C 2.078 178.099 176.000 0.034 0.000 0.982 66 Q CA 1.981 57.800 55.803 0.027 0.000 0.850 66 Q CB 0.049 28.798 28.738 0.019 0.000 0.901 66 Q HN 0.347 nan 8.270 nan 0.000 0.422 67 K N 0.341 120.759 120.400 0.030 0.000 2.002 67 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 67 K C 2.053 178.689 176.600 0.060 0.000 1.048 67 K CA 0.955 57.260 56.287 0.030 0.000 0.930 67 K CB 0.006 32.509 32.500 0.005 0.000 0.714 67 K HN 0.011 nan 8.250 nan 0.000 0.438 68 K N 0.937 121.381 120.400 0.073 0.000 2.074 68 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 68 K C 2.143 178.831 176.600 0.146 0.000 1.048 68 K CA 1.498 57.869 56.287 0.140 0.000 0.926 68 K CB -0.278 32.312 32.500 0.150 0.000 0.713 68 K HN 0.198 nan 8.250 nan 0.000 0.444 69 R N 0.194 120.752 120.500 0.097 0.000 2.090 69 R HA 0.013 4.353 4.340 -0.000 0.000 0.228 69 R C 2.342 178.670 176.300 0.045 0.000 1.110 69 R CA 0.972 57.115 56.100 0.072 0.000 0.973 69 R CB -0.272 30.060 30.300 0.053 0.000 0.869 69 R HN 0.185 nan 8.270 nan 0.000 0.440 70 A N 0.013 122.863 122.820 0.051 0.000 2.015 70 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 70 A C 1.618 179.229 177.584 0.045 0.000 1.163 70 A CA 0.845 52.905 52.037 0.039 0.000 0.646 70 A CB -0.390 18.636 19.000 0.043 0.000 0.806 70 A HN 0.420 nan 8.150 nan 0.000 0.448 71 Y N 0.004 120.241 120.300 -0.104 0.000 2.490 71 Y HA 0.321 4.871 4.550 -0.000 0.000 0.281 71 Y C 1.518 177.251 175.900 -0.279 0.000 1.174 71 Y CA 0.259 58.244 58.100 -0.193 0.000 1.295 71 Y CB -0.172 38.139 38.460 -0.249 0.000 1.062 71 Y HN 0.442 nan 8.280 nan 0.000 0.522 72 G N -0.213 108.487 108.800 -0.166 0.000 2.157 72 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 72 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 72 G C -0.035 174.872 174.900 0.012 0.000 0.979 72 G CA 0.265 45.276 45.100 -0.149 0.000 0.650 72 G HN 0.437 nan 8.290 nan 0.000 0.529 73 H N -0.538 118.571 119.070 0.066 0.000 2.517 73 H HA 0.606 5.162 4.556 -0.000 0.000 0.346 73 H C 1.258 176.615 175.328 0.048 0.000 1.222 73 H CA 0.067 56.157 56.048 0.070 0.000 1.314 73 H CB 0.563 30.398 29.762 0.122 0.000 1.609 73 H HN 0.345 nan 8.280 nan 0.000 0.571 74 Q N -0.197 119.703 119.800 0.167 0.000 2.475 74 Q HA -0.198 4.142 4.340 -0.000 0.000 0.280 74 Q C -0.428 175.611 176.000 0.065 0.000 1.234 74 Q CA 0.774 56.629 55.803 0.087 0.000 0.873 74 Q CB -0.834 27.955 28.738 0.085 0.000 1.256 74 Q HN 0.542 nan 8.270 nan 0.000 0.475 75 K N -1.030 119.407 120.400 0.062 0.000 2.895 75 K HA 0.217 4.537 4.320 -0.000 0.000 0.200 75 K C 0.481 177.101 176.600 0.032 0.000 1.133 75 K CA 0.212 56.524 56.287 0.042 0.000 1.060 75 K CB 1.149 33.674 32.500 0.041 0.000 0.735 75 K HN 0.253 nan 8.250 nan 0.000 0.451 76 G N 0.337 109.154 108.800 0.029 0.000 2.634 76 G HA2 0.259 4.219 3.960 -0.000 0.000 0.255 76 G HA3 0.259 4.219 3.960 -0.000 0.000 0.255 76 G C 1.150 176.058 174.900 0.014 0.000 1.205 76 G CA 0.097 45.209 45.100 0.019 0.000 0.884 76 G HN 0.158 nan 8.290 nan 0.000 0.549 77 A N 0.079 122.905 122.820 0.010 0.000 1.927 77 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 77 A C 2.551 180.139 177.584 0.007 0.000 1.185 77 A CA 2.500 54.542 52.037 0.008 0.000 0.639 77 A CB -1.048 17.956 19.000 0.006 0.000 0.820 77 A HN 1.276 nan 8.150 nan 0.000 0.451 78 G N -1.821 106.983 108.800 0.007 0.000 2.625 78 G HA2 0.082 4.042 3.960 -0.000 0.000 0.214 78 G HA3 0.082 4.042 3.960 -0.000 0.000 0.214 78 G C 1.261 176.165 174.900 0.008 0.000 1.132 78 G CA 1.081 46.185 45.100 0.006 0.000 0.782 78 G HN 0.495 nan 8.290 nan 0.000 0.538 79 S N -0.645 115.061 115.700 0.011 0.000 2.539 79 S HA 0.249 4.719 4.470 -0.000 0.000 0.221 79 S C 0.898 175.506 174.600 0.012 0.000 0.987 79 S CA -0.494 57.714 58.200 0.013 0.000 0.929 79 S CB 0.542 63.753 63.200 0.018 0.000 0.832 79 S HN 0.333 nan 8.310 nan 0.000 0.492 80 R N 0.849 121.356 120.500 0.011 0.000 2.428 80 R HA 0.445 4.785 4.340 -0.000 0.000 0.294 80 R C 0.436 176.741 176.300 0.008 0.000 1.000 80 R CA -0.316 55.790 56.100 0.010 0.000 0.960 80 R CB 0.790 31.096 30.300 0.009 0.000 1.076 80 R HN -0.126 nan 8.270 nan 0.000 0.475 81 K N 0.557 120.962 120.400 0.007 0.000 2.403 81 K HA 0.206 4.526 4.320 -0.000 0.000 0.199 81 K C 0.535 177.138 176.600 0.005 0.000 1.199 81 K CA 0.408 56.699 56.287 0.006 0.000 0.924 81 K CB 0.758 33.262 32.500 0.006 0.000 1.137 81 K HN 0.702 nan 8.250 nan 0.000 0.510 82 G N 0.797 109.601 108.800 0.006 0.000 2.476 82 G HA2 0.286 4.246 3.960 -0.000 0.000 0.286 82 G HA3 0.286 4.246 3.960 -0.000 0.000 0.286 82 G C -0.797 174.105 174.900 0.005 0.000 1.177 82 G CA -0.335 44.768 45.100 0.005 0.000 0.870 82 G HN 0.013 nan 8.290 nan 0.000 0.528 83 K N 0.213 120.615 120.400 0.004 0.000 2.336 83 K HA 0.379 4.699 4.320 -0.000 0.000 0.262 83 K C 1.515 178.117 176.600 0.004 0.000 0.992 83 K CA 0.620 56.909 56.287 0.003 0.000 0.927 83 K CB 0.787 33.288 32.500 0.001 0.000 0.956 83 K HN 0.395 nan 8.250 nan 0.000 0.495 84 A N 2.729 125.551 122.820 0.003 0.000 1.892 84 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 84 A C 2.021 179.609 177.584 0.006 0.000 1.188 84 A CA 2.279 54.319 52.037 0.005 0.000 0.631 84 A CB -1.439 17.563 19.000 0.004 0.000 0.822 84 A HN 0.871 nan 8.150 nan 0.000 0.447 85 G N -1.290 107.512 108.800 0.005 0.000 2.498 85 G HA2 0.108 4.068 3.960 -0.000 0.000 0.219 85 G HA3 0.108 4.068 3.960 -0.000 0.000 0.219 85 G C 1.460 176.365 174.900 0.008 0.000 1.119 85 G CA 1.256 46.360 45.100 0.006 0.000 0.766 85 G HN 0.823 nan 8.290 nan 0.000 0.552 86 A N 0.480 123.304 122.820 0.007 0.000 1.984 86 A HA 0.229 4.549 4.320 -0.000 0.000 0.214 86 A C 2.362 179.951 177.584 0.009 0.000 1.173 86 A CA 0.804 52.846 52.037 0.007 0.000 0.673 86 A CB -0.154 18.850 19.000 0.006 0.000 0.830 86 A HN 0.298 nan 8.150 nan 0.000 0.453 87 R N -1.108 119.397 120.500 0.009 0.000 2.115 87 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 87 R C 0.718 177.025 176.300 0.011 0.000 1.100 87 R CA 1.136 57.242 56.100 0.010 0.000 0.980 87 R CB 0.078 30.383 30.300 0.009 0.000 0.875 87 R HN 0.611 nan 8.270 nan 0.000 0.445 88 Q N 0.559 120.367 119.800 0.013 0.000 2.275 88 Q HA 0.113 4.453 4.340 -0.000 0.000 0.258 88 Q C -1.555 174.457 176.000 0.020 0.000 0.960 88 Q CA -0.381 55.432 55.803 0.016 0.000 0.801 88 Q CB 1.383 30.131 28.738 0.017 0.000 1.302 88 Q HN 0.120 nan 8.270 nan 0.000 0.433 89 N N 2.053 120.766 118.700 0.023 0.000 2.438 89 N HA -0.046 4.694 4.740 -0.000 0.000 0.267 89 N C 0.986 176.520 175.510 0.040 0.000 1.222 89 N CA 0.590 53.656 53.050 0.027 0.000 0.930 89 N CB 0.831 39.335 38.487 0.028 0.000 1.083 89 N HN 0.754 nan 8.380 nan 0.000 0.476 90 S N 4.129 119.851 115.700 0.037 0.000 2.368 90 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 90 S C 1.743 176.398 174.600 0.091 0.000 1.030 90 S CA 0.816 59.047 58.200 0.051 0.000 0.999 90 S CB -0.179 63.035 63.200 0.023 0.000 0.844 90 S HN 0.720 nan 8.310 nan 0.000 0.459 91 K N 1.239 121.687 120.400 0.079 0.000 2.097 91 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 91 K C 2.273 178.983 176.600 0.183 0.000 1.050 91 K CA 1.489 57.855 56.287 0.132 0.000 0.938 91 K CB -0.234 32.316 32.500 0.083 0.000 0.718 91 K HN 0.580 nan 8.250 nan 0.000 0.442 92 E N 0.503 120.768 120.200 0.108 0.000 2.110 92 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 92 E C 1.496 178.141 176.600 0.074 0.000 0.988 92 E CA 1.643 58.090 56.400 0.078 0.000 0.804 92 E CB 0.005 29.734 29.700 0.048 0.000 0.745 92 E HN 0.335 nan 8.360 nan 0.000 0.458 93 D N -0.426 120.029 120.400 0.092 0.000 2.183 93 D HA -0.168 4.472 4.640 -0.000 0.000 0.203 93 D C 1.568 177.936 176.300 0.113 0.000 0.969 93 D CA 1.028 55.076 54.000 0.080 0.000 0.842 93 D CB -0.237 40.611 40.800 0.079 0.000 0.957 93 D HN 0.404 nan 8.370 nan 0.000 0.484 94 W N 1.623 122.914 121.300 -0.014 0.000 2.388 94 W HA -0.110 4.550 4.660 -0.000 0.000 0.294 94 W C 1.346 177.855 176.519 -0.018 0.000 1.212 94 W CA 1.021 58.355 57.345 -0.019 0.000 1.271 94 W CB -0.108 29.338 29.460 -0.024 0.000 1.126 94 W HN 0.032 nan 8.180 nan 0.000 0.535 95 E N 0.471 120.605 120.200 -0.111 0.000 2.077 95 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 95 E C 2.366 178.820 176.600 -0.242 0.000 0.989 95 E CA 1.728 57.987 56.400 -0.236 0.000 0.800 95 E CB -0.536 29.142 29.700 -0.036 0.000 0.746 95 E HN 0.085 nan 8.360 nan 0.000 0.452 96 S N 0.491 116.109 115.700 -0.136 0.000 2.348 96 S HA -0.166 4.304 4.470 -0.000 0.000 0.221 96 S C 1.986 176.492 174.600 -0.157 0.000 1.033 96 S CA 1.156 59.291 58.200 -0.108 0.000 1.010 96 S CB -0.008 63.162 63.200 -0.050 0.000 0.891 96 S HN 0.141 nan 8.310 nan 0.000 0.442 97 R N 0.171 120.564 120.500 -0.178 0.000 2.070 97 R HA -0.013 4.327 4.340 -0.000 0.000 0.233 97 R C 2.279 178.386 176.300 -0.322 0.000 1.137 97 R CA 1.544 57.530 56.100 -0.190 0.000 0.945 97 R CB -0.503 29.733 30.300 -0.107 0.000 0.845 97 R HN 0.374 nan 8.270 nan 0.000 0.430 98 I N 1.261 121.449 120.570 -0.637 0.000 2.286 98 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 98 I C 2.023 177.899 176.117 -0.401 0.000 1.115 98 I CA 1.474 62.338 61.300 -0.726 0.000 1.392 98 I CB -0.441 36.733 38.000 -1.376 0.000 1.065 98 I HN 0.156 nan 8.210 nan 0.000 0.418 99 R N 0.092 120.402 120.500 -0.316 0.000 2.092 99 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 99 R C 2.274 178.506 176.300 -0.114 0.000 1.119 99 R CA 1.383 57.380 56.100 -0.172 0.000 0.970 99 R CB -0.298 29.925 30.300 -0.129 0.000 0.864 99 R HN 0.375 nan 8.270 nan 0.000 0.440 100 A N 0.853 123.601 122.820 -0.120 0.000 1.930 100 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 100 A C 1.982 179.527 177.584 -0.065 0.000 1.175 100 A CA 1.161 53.153 52.037 -0.075 0.000 0.627 100 A CB -0.289 18.669 19.000 -0.070 0.000 0.815 100 A HN 0.310 nan 8.150 nan 0.000 0.443 101 Q N -0.875 118.869 119.800 -0.095 0.000 2.123 101 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 101 Q C 2.319 178.295 176.000 -0.041 0.000 0.966 101 Q CA 1.272 57.033 55.803 -0.071 0.000 0.845 101 Q CB -0.085 28.609 28.738 -0.072 0.000 0.907 101 Q HN 0.615 nan 8.270 nan 0.000 0.439 102 R N -0.525 119.945 120.500 -0.050 0.000 2.115 102 R HA -0.032 4.308 4.340 -0.000 0.000 0.226 102 R C 2.232 178.598 176.300 0.111 0.000 1.100 102 R CA 1.430 57.562 56.100 0.052 0.000 0.980 102 R CB -0.089 30.238 30.300 0.044 0.000 0.875 102 R HN 0.165 nan 8.270 nan 0.000 0.445 103 T N 1.047 115.629 114.554 0.047 0.000 2.777 103 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 103 T C 1.654 176.387 174.700 0.055 0.000 1.040 103 T CA 1.393 63.523 62.100 0.049 0.000 1.141 103 T CB -0.077 68.800 68.868 0.014 0.000 0.868 103 T HN 0.064 nan 8.240 nan 0.000 0.444 104 K N 1.444 121.864 120.400 0.033 0.000 2.009 104 K HA 0.027 4.347 4.320 -0.000 0.000 0.210 104 K C 2.058 178.699 176.600 0.068 0.000 1.049 104 K CA 1.401 57.704 56.287 0.027 0.000 0.929 104 K CB -0.841 31.655 32.500 -0.008 0.000 0.714 104 K HN 0.294 nan 8.250 nan 0.000 0.440 105 L N 0.028 121.316 121.223 0.108 0.000 2.131 105 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 105 L C 2.734 179.813 176.870 0.348 0.000 1.092 105 L CA 1.296 56.264 54.840 0.214 0.000 0.759 105 L CB -0.360 41.815 42.059 0.194 0.000 0.903 105 L HN 0.245 nan 8.230 nan 0.000 0.435 106 R N 0.230 120.899 120.500 0.282 0.000 2.115 106 R HA -0.127 4.213 4.340 -0.000 0.000 0.226 106 R C 2.083 178.413 176.300 0.050 0.000 1.100 106 R CA 1.098 57.300 56.100 0.171 0.000 0.980 106 R CB 0.106 30.487 30.300 0.135 0.000 0.875 106 R HN 0.448 nan 8.270 nan 0.000 0.445 107 E N 0.258 120.492 120.200 0.056 0.000 2.072 107 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 107 E C 2.017 178.627 176.600 0.017 0.000 0.982 107 E CA 0.818 57.231 56.400 0.021 0.000 0.803 107 E CB 0.009 29.720 29.700 0.018 0.000 0.755 107 E HN 0.307 nan 8.360 nan 0.000 0.453 108 L N 0.797 122.045 121.223 0.042 0.000 2.131 108 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 108 L C 2.741 179.625 176.870 0.023 0.000 1.092 108 L CA 1.041 55.903 54.840 0.038 0.000 0.759 108 L CB -0.352 41.744 42.059 0.061 0.000 0.903 108 L HN 0.105 nan 8.230 nan 0.000 0.435 109 R N 0.253 120.758 120.500 0.008 0.000 2.057 109 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 109 R C 1.809 178.054 176.300 -0.091 0.000 1.136 109 R CA 1.613 57.666 56.100 -0.078 0.000 0.952 109 R CB -0.043 30.077 30.300 -0.301 0.000 0.848 109 R HN 0.282 nan 8.270 nan 0.000 0.430 110 D N 0.341 120.687 120.400 -0.089 0.000 2.263 110 D HA -0.182 4.458 4.640 -0.000 0.000 0.208 110 D C 1.483 177.757 176.300 -0.043 0.000 0.971 110 D CA 1.023 54.980 54.000 -0.071 0.000 0.867 110 D CB -0.079 40.685 40.800 -0.061 0.000 0.929 110 D HN 0.505 nan 8.370 nan 0.000 0.492 111 E N -0.072 120.110 120.200 -0.030 0.000 2.358 111 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 111 E C 1.266 177.856 176.600 -0.017 0.000 1.010 111 E CA 0.845 57.234 56.400 -0.019 0.000 0.856 111 E CB 0.125 29.819 29.700 -0.010 0.000 0.795 111 E HN 0.249 nan 8.360 nan 0.000 0.504 112 G N -0.172 108.616 108.800 -0.021 0.000 2.234 112 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.235 112 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.235 112 G C 1.118 176.015 174.900 -0.006 0.000 0.997 112 G CA 0.583 45.673 45.100 -0.016 0.000 0.623 112 G HN 0.345 nan 8.290 nan 0.000 0.514 113 T N 0.717 115.271 114.554 -0.000 0.000 2.803 113 T HA 0.129 4.479 4.350 -0.000 0.000 0.269 113 T C 1.080 175.791 174.700 0.019 0.000 1.052 113 T CA 1.357 63.462 62.100 0.007 0.000 1.136 113 T CB 0.007 68.880 68.868 0.009 0.000 0.864 113 T HN 0.426 nan 8.240 nan 0.000 0.467 114 L N 1.357 122.598 121.223 0.031 0.000 2.365 114 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 114 L C 0.228 177.126 176.870 0.046 0.000 1.000 114 L CA -0.982 53.893 54.840 0.059 0.000 0.819 114 L CB 1.986 44.118 42.059 0.121 0.000 1.284 114 L HN 0.069 nan 8.230 nan 0.000 0.418 115 S N -0.341 115.391 115.700 0.054 0.000 2.601 115 S HA 0.132 4.602 4.470 -0.000 0.000 0.271 115 S C 1.189 175.830 174.600 0.069 0.000 1.305 115 S CA -0.154 58.069 58.200 0.038 0.000 1.022 115 S CB 1.575 64.796 63.200 0.034 0.000 0.940 115 S HN 0.753 nan 8.310 nan 0.000 0.525 116 S N 1.920 117.637 115.700 0.028 0.000 2.407 116 S HA -0.223 4.247 4.470 -0.000 0.000 0.235 116 S C 1.844 176.532 174.600 0.145 0.000 1.036 116 S CA 1.495 59.723 58.200 0.046 0.000 1.013 116 S CB -1.371 61.821 63.200 -0.013 0.000 0.820 116 S HN 1.085 nan 8.310 nan 0.000 0.476 117 S N 1.561 117.322 115.700 0.102 0.000 2.436 117 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 117 S C 1.945 176.615 174.600 0.117 0.000 1.014 117 S CA 0.465 58.725 58.200 0.100 0.000 0.950 117 S CB -0.515 62.724 63.200 0.065 0.000 0.784 117 S HN 0.694 nan 8.310 nan 0.000 0.504 118 Q N -0.144 119.730 119.800 0.124 0.000 2.137 118 Q HA 0.004 4.344 4.340 -0.000 0.000 0.198 118 Q C 1.902 177.998 176.000 0.159 0.000 0.960 118 Q CA 1.276 57.152 55.803 0.122 0.000 0.847 118 Q CB -0.438 28.359 28.738 0.098 0.000 0.915 118 Q HN 0.761 nan 8.270 nan 0.000 0.448 119 Y N 1.661 121.996 120.300 0.058 0.000 2.181 119 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 119 Y C 2.395 178.358 175.900 0.105 0.000 1.146 119 Y CA 1.618 59.760 58.100 0.070 0.000 1.164 119 Y CB 0.056 38.531 38.460 0.025 0.000 0.982 119 Y HN -0.117 nan 8.280 nan 0.000 0.515 120 R N 0.902 121.468 120.500 0.110 0.000 2.073 120 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 120 R C 1.987 178.312 176.300 0.042 0.000 1.134 120 R CA 2.146 58.261 56.100 0.025 0.000 0.952 120 R CB -1.075 29.286 30.300 0.102 0.000 0.850 120 R HN 0.572 nan 8.270 nan 0.000 0.433 121 D N -0.834 119.614 120.400 0.080 0.000 2.123 121 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 121 D C 1.782 178.158 176.300 0.127 0.000 0.992 121 D CA 1.318 55.379 54.000 0.102 0.000 0.833 121 D CB 0.045 40.916 40.800 0.119 0.000 0.954 121 D HN 0.257 nan 8.370 nan 0.000 0.455 122 L N -0.745 120.554 121.223 0.127 0.000 2.072 122 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 122 L C 2.164 179.121 176.870 0.146 0.000 1.079 122 L CA 0.823 55.775 54.840 0.188 0.000 0.752 122 L CB -0.591 41.544 42.059 0.126 0.000 0.906 122 L HN 0.195 nan 8.230 nan 0.000 0.436 123 Y N 1.285 121.470 120.300 -0.191 0.000 2.128 123 Y HA -0.336 4.214 4.550 -0.000 0.000 0.284 123 Y C 2.325 178.177 175.900 -0.080 0.000 1.154 123 Y CA 1.984 59.942 58.100 -0.236 0.000 1.149 123 Y CB -0.118 38.030 38.460 -0.521 0.000 0.976 123 Y HN 0.237 nan 8.280 nan 0.000 0.505 124 D N -0.082 120.409 120.400 0.151 0.000 2.144 124 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 124 D C 1.966 178.258 176.300 -0.014 0.000 0.984 124 D CA 1.361 55.408 54.000 0.079 0.000 0.834 124 D CB -0.184 40.672 40.800 0.094 0.000 0.955 124 D HN 0.425 nan 8.370 nan 0.000 0.465 125 K N 0.572 120.967 120.400 -0.008 0.000 2.097 125 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 125 K C 2.124 178.586 176.600 -0.231 0.000 1.050 125 K CA 0.901 57.105 56.287 -0.139 0.000 0.938 125 K CB 0.013 32.414 32.500 -0.165 0.000 0.718 125 K HN 0.006 nan 8.250 nan 0.000 0.442 126 A N 1.263 124.058 122.820 -0.042 0.000 1.877 126 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 126 A C 2.414 179.977 177.584 -0.035 0.000 1.186 126 A CA 1.934 53.975 52.037 0.005 0.000 0.620 126 A CB -1.224 17.809 19.000 0.055 0.000 0.822 126 A HN 0.419 nan 8.150 nan 0.000 0.443 127 G N -0.789 107.949 108.800 -0.103 0.000 2.448 127 G HA2 0.062 4.022 3.960 -0.000 0.000 0.219 127 G HA3 0.062 4.022 3.960 -0.000 0.000 0.219 127 G C 1.259 176.202 174.900 0.072 0.000 1.127 127 G CA 1.097 46.197 45.100 0.000 0.000 0.766 127 G HN 0.797 nan 8.290 nan 0.000 0.552 128 G N -0.433 108.349 108.800 -0.030 0.000 3.088 128 G HA2 0.390 4.350 3.960 -0.000 0.000 0.212 128 G HA3 0.390 4.350 3.960 -0.000 0.000 0.212 128 G C 1.126 175.967 174.900 -0.097 0.000 1.173 128 G CA 0.407 45.462 45.100 -0.074 0.000 0.779 128 G HN 1.295 nan 8.290 nan 0.000 0.540 129 G N 0.354 109.151 108.800 -0.005 0.000 2.246 129 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 129 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 129 G C 0.842 175.641 174.900 -0.169 0.000 1.055 129 G CA 0.424 45.537 45.100 0.022 0.000 0.851 129 G HN 0.389 nan 8.290 nan 0.000 0.500 130 E N -1.071 118.872 120.200 -0.429 0.000 2.216 130 E HA 0.083 4.433 4.350 -0.000 0.000 0.192 130 E C 0.704 176.821 176.600 -0.805 0.000 0.988 130 E CA 0.726 56.669 56.400 -0.763 0.000 0.834 130 E CB 0.074 29.021 29.700 -1.255 0.000 0.772 130 E HN 0.657 nan 8.360 nan 0.000 0.479 131 F N 0.838 120.744 119.950 -0.073 0.000 2.444 131 F HA 0.245 4.772 4.527 -0.000 0.000 0.342 131 F C 1.221 177.013 175.800 -0.013 0.000 1.121 131 F CA -1.000 56.964 58.000 -0.061 0.000 0.997 131 F CB 1.322 40.276 39.000 -0.077 0.000 1.130 131 F HN -0.300 nan 8.300 nan 0.000 0.454 132 D N 0.839 121.331 120.400 0.155 0.000 2.218 132 D HA -0.073 4.567 4.640 -0.000 0.000 0.204 132 D C 0.775 177.130 176.300 0.091 0.000 0.976 132 D CA 1.310 55.371 54.000 0.101 0.000 0.853 132 D CB 0.206 41.049 40.800 0.072 0.000 0.939 132 D HN 0.532 nan 8.370 nan 0.000 0.481 133 S N -2.334 113.423 115.700 0.096 0.000 2.703 133 S HA 0.263 4.733 4.470 -0.000 0.000 0.273 133 S C 0.757 175.372 174.600 0.025 0.000 1.178 133 S CA -0.680 57.548 58.200 0.046 0.000 0.838 133 S CB 1.322 64.540 63.200 0.029 0.000 1.178 133 S HN -0.196 nan 8.310 nan 0.000 0.494 134 V N 1.464 121.372 119.914 -0.009 0.000 2.261 134 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 134 V C 3.091 179.160 176.094 -0.042 0.000 1.047 134 V CA 2.667 64.945 62.300 -0.037 0.000 1.015 134 V CB -1.611 30.192 31.823 -0.033 0.000 0.642 134 V HN 1.020 nan 8.190 nan 0.000 0.446 135 A N -0.178 122.632 122.820 -0.018 0.000 1.908 135 A HA -0.339 3.981 4.320 -0.000 0.000 0.218 135 A C 2.018 179.599 177.584 -0.004 0.000 1.181 135 A CA 2.404 54.434 52.037 -0.011 0.000 0.627 135 A CB -0.806 18.195 19.000 0.001 0.000 0.818 135 A HN 0.595 nan 8.150 nan 0.000 0.445 136 D N -0.994 119.417 120.400 0.018 0.000 2.178 136 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 136 D C 1.741 178.047 176.300 0.010 0.000 0.980 136 D CA 1.204 55.242 54.000 0.063 0.000 0.842 136 D CB -0.104 40.768 40.800 0.121 0.000 0.948 136 D HN 0.325 nan 8.370 nan 0.000 0.472 137 L N 0.692 121.824 121.223 -0.153 0.000 2.044 137 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 137 L C 1.808 178.519 176.870 -0.266 0.000 1.075 137 L CA 1.671 56.190 54.840 -0.535 0.000 0.747 137 L CB -0.542 41.183 42.059 -0.557 0.000 0.903 137 L HN -0.004 nan 8.230 nan 0.000 0.435 138 E N -0.445 119.675 120.200 -0.134 0.000 2.051 138 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 138 E C 2.259 178.838 176.600 -0.034 0.000 0.991 138 E CA 1.312 57.669 56.400 -0.072 0.000 0.799 138 E CB -0.219 29.454 29.700 -0.046 0.000 0.748 138 E HN 0.456 nan 8.360 nan 0.000 0.449 139 R N -0.210 120.288 120.500 -0.004 0.000 2.127 139 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 139 R C 2.223 178.559 176.300 0.059 0.000 1.134 139 R CA 1.283 57.400 56.100 0.028 0.000 0.975 139 R CB -0.280 30.050 30.300 0.049 0.000 0.865 139 R HN 0.300 nan 8.270 nan 0.000 0.447 140 Y N 1.117 121.385 120.300 -0.053 0.000 2.243 140 Y HA -0.047 4.503 4.550 0.000 0.000 0.293 140 Y C 1.974 177.853 175.900 -0.034 0.000 1.124 140 Y CA 1.001 59.095 58.100 -0.011 0.000 1.159 140 Y CB -0.138 38.337 38.460 0.025 0.000 1.008 140 Y HN -0.116 nan 8.280 nan 0.000 0.527 141 I N 0.384 120.916 120.570 -0.063 0.000 2.208 141 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 141 I C 0.756 176.788 176.117 -0.142 0.000 1.097 141 I CA 1.636 62.865 61.300 -0.118 0.000 1.363 141 I CB -0.460 37.505 38.000 -0.057 0.000 1.051 141 I HN 0.193 nan 8.210 nan 0.000 0.413 142 D N 2.165 122.505 120.400 -0.099 0.000 2.490 142 D HA 0.289 4.929 4.640 -0.000 0.000 0.255 142 D C 0.791 177.028 176.300 -0.104 0.000 1.248 142 D CA 0.743 54.696 54.000 -0.079 0.000 0.887 142 D CB -0.520 40.252 40.800 -0.045 0.000 0.978 142 D HN 0.372 nan 8.370 nan 0.000 0.491 143 A N 0.000 122.711 122.820 -0.182 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.918 52.037 -0.198 0.000 0.836 143 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486