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 1vq9_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 -0.006 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 D N 2.233 122.637 120.400 0.007 0.000 2.473 2 D HA 0.346 4.986 4.640 -0.000 0.000 0.253 2 D C 0.371 176.692 176.300 0.034 0.000 1.233 2 D CA -0.600 53.411 54.000 0.018 0.000 0.908 2 D CB 1.243 42.051 40.800 0.012 0.000 1.170 2 D HN 0.631 nan 8.370 nan 0.000 0.558 3 L N 2.673 123.936 121.223 0.066 0.000 2.700 3 L HA 0.061 4.401 4.340 -0.000 0.000 0.234 3 L C 2.134 179.103 176.870 0.164 0.000 1.156 3 L CA -0.104 54.815 54.840 0.131 0.000 0.946 3 L CB -0.024 42.173 42.059 0.231 0.000 1.216 3 L HN 0.252 nan 8.230 nan 0.000 0.493 4 S N 0.363 116.112 115.700 0.081 0.000 2.399 4 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 4 S C 2.169 176.808 174.600 0.064 0.000 1.022 4 S CA 0.895 59.127 58.200 0.053 0.000 0.983 4 S CB -0.130 63.083 63.200 0.020 0.000 0.803 4 S HN 0.412 nan 8.310 nan 0.000 0.480 5 A N 1.686 124.545 122.820 0.064 0.000 1.873 5 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 5 A C 2.302 179.938 177.584 0.087 0.000 1.186 5 A CA 1.521 53.591 52.037 0.055 0.000 0.616 5 A CB -0.859 18.163 19.000 0.037 0.000 0.823 5 A HN 0.490 nan 8.150 nan 0.000 0.442 6 Q N 0.065 119.938 119.800 0.122 0.000 2.135 6 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 6 Q C 2.014 178.220 176.000 0.344 0.000 0.981 6 Q CA 1.517 57.422 55.803 0.169 0.000 0.856 6 Q CB -0.135 28.653 28.738 0.083 0.000 0.902 6 Q HN 0.423 nan 8.270 nan 0.000 0.425 7 K N 0.252 120.852 120.400 0.333 0.000 2.063 7 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 7 K C 1.989 178.638 176.600 0.080 0.000 1.048 7 K CA 1.215 57.574 56.287 0.119 0.000 0.928 7 K CB -0.248 32.186 32.500 -0.109 0.000 0.713 7 K HN 0.210 nan 8.250 nan 0.000 0.442 8 R N 0.889 121.431 120.500 0.070 0.000 2.081 8 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 8 R C 2.387 178.722 176.300 0.059 0.000 1.131 8 R CA 0.991 57.119 56.100 0.046 0.000 0.960 8 R CB -0.161 30.160 30.300 0.035 0.000 0.856 8 R HN 0.086 nan 8.270 nan 0.000 0.436 9 L N 0.129 121.400 121.223 0.079 0.000 2.072 9 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 9 L C 2.759 179.681 176.870 0.087 0.000 1.079 9 L CA 1.103 55.984 54.840 0.069 0.000 0.752 9 L CB -0.586 41.509 42.059 0.059 0.000 0.906 9 L HN 0.292 nan 8.230 nan 0.000 0.436 10 A N 0.461 123.368 122.820 0.144 0.000 1.865 10 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 10 A C 2.518 180.171 177.584 0.114 0.000 1.191 10 A CA 1.864 54.006 52.037 0.175 0.000 0.623 10 A CB -0.848 18.371 19.000 0.365 0.000 0.826 10 A HN 0.385 nan 8.150 nan 0.000 0.444 11 A N -0.734 122.135 122.820 0.082 0.000 2.076 11 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 11 A C 1.741 179.349 177.584 0.041 0.000 1.160 11 A CA 2.191 54.255 52.037 0.045 0.000 0.653 11 A CB -0.611 18.400 19.000 0.018 0.000 0.801 11 A HN 0.667 nan 8.150 nan 0.000 0.455 12 D N -1.537 118.890 120.400 0.045 0.000 2.201 12 D HA -0.052 4.588 4.640 -0.000 0.000 0.209 12 D C 1.808 178.130 176.300 0.037 0.000 0.961 12 D CA 1.045 55.067 54.000 0.035 0.000 0.861 12 D CB 0.077 40.895 40.800 0.032 0.000 0.997 12 D HN 0.108 nan 8.370 nan 0.000 0.486 13 V N 0.369 120.311 119.914 0.046 0.000 2.358 13 V HA -0.058 4.062 4.120 -0.000 0.000 0.246 13 V C 1.808 177.929 176.094 0.045 0.000 1.047 13 V CA 1.334 63.660 62.300 0.042 0.000 1.035 13 V CB -0.376 31.475 31.823 0.046 0.000 0.658 13 V HN 0.290 nan 8.190 nan 0.000 0.452 14 L N 0.480 121.738 121.223 0.057 0.000 2.610 14 L HA 0.144 4.484 4.340 -0.000 0.000 0.232 14 L C 1.025 177.919 176.870 0.041 0.000 1.149 14 L CA 1.021 55.894 54.840 0.055 0.000 0.872 14 L CB -0.738 41.366 42.059 0.075 0.000 0.992 14 L HN 0.570 nan 8.230 nan 0.000 0.447 15 D N 0.442 120.863 120.400 0.035 0.000 2.803 15 D HA -0.169 4.471 4.640 -0.000 0.000 0.233 15 D C -0.886 175.428 176.300 0.023 0.000 1.182 15 D CA 0.363 54.379 54.000 0.026 0.000 0.726 15 D CB -0.518 40.295 40.800 0.022 0.000 0.987 15 D HN 0.003 nan 8.370 nan 0.000 0.412 16 V N -0.512 119.417 119.914 0.024 0.000 3.232 16 V HA 0.818 4.938 4.120 -0.000 0.000 0.303 16 V C 1.213 177.315 176.094 0.013 0.000 1.311 16 V CA -0.766 61.545 62.300 0.019 0.000 1.061 16 V CB 1.945 33.783 31.823 0.025 0.000 1.085 16 V HN 0.344 nan 8.190 nan 0.000 0.447 17 G N 0.144 108.948 108.800 0.007 0.000 2.442 17 G HA2 0.308 4.268 3.960 -0.000 0.000 0.249 17 G HA3 0.308 4.268 3.960 -0.000 0.000 0.249 17 G C 0.546 175.440 174.900 -0.009 0.000 1.263 17 G CA -0.201 44.899 45.100 -0.000 0.000 0.846 17 G HN 0.833 nan 8.290 nan 0.000 0.555 18 K N 1.408 121.797 120.400 -0.017 0.000 2.144 18 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 18 K C 1.870 178.435 176.600 -0.060 0.000 1.047 18 K CA 1.522 57.784 56.287 -0.042 0.000 0.927 18 K CB 0.012 32.487 32.500 -0.041 0.000 0.716 18 K HN 0.447 nan 8.250 nan 0.000 0.454 19 N N 0.664 119.341 118.700 -0.038 0.000 2.609 19 N HA -0.099 4.641 4.740 -0.000 0.000 0.190 19 N C 1.033 176.529 175.510 -0.023 0.000 1.157 19 N CA 0.803 53.832 53.050 -0.036 0.000 0.918 19 N CB 0.149 38.624 38.487 -0.021 0.000 0.978 19 N HN 0.251 nan 8.380 nan 0.000 0.448 20 R N 0.036 120.526 120.500 -0.016 0.000 2.404 20 R HA 0.119 4.459 4.340 -0.000 0.000 0.237 20 R C 0.379 176.697 176.300 0.029 0.000 0.907 20 R CA -0.111 55.995 56.100 0.010 0.000 1.063 20 R CB 0.866 31.174 30.300 0.013 0.000 1.134 20 R HN -0.040 nan 8.270 nan 0.000 0.529 21 V N -0.047 119.858 119.914 -0.015 0.000 2.530 21 V HA 0.256 4.376 4.120 -0.000 0.000 0.282 21 V C -1.002 175.076 176.094 -0.027 0.000 1.048 21 V CA -0.611 61.689 62.300 -0.001 0.000 0.997 21 V CB 0.849 32.635 31.823 -0.062 0.000 0.987 21 V HN 0.301 nan 8.190 nan 0.000 0.477 22 W N 7.418 128.680 121.300 -0.063 0.000 2.529 22 W HA 0.720 5.380 4.660 0.000 0.000 0.321 22 W C -1.574 175.076 176.519 0.217 0.000 1.047 22 W CA -1.158 56.178 57.345 -0.014 0.000 1.216 22 W CB 1.660 31.136 29.460 0.026 0.000 1.357 22 W HN 0.519 nan 8.180 nan 0.000 0.489 23 F N 5.700 125.281 119.950 -0.615 0.000 2.444 23 F HA 0.202 4.729 4.527 -0.000 0.000 0.342 23 F C 0.556 175.601 175.800 -1.260 0.000 1.121 23 F CA -1.859 55.751 58.000 -0.650 0.000 0.997 23 F CB 0.912 39.702 39.000 -0.350 0.000 1.130 23 F HN 0.329 nan 8.300 nan 0.000 0.454 24 N N 5.463 123.575 118.700 -0.979 0.000 2.440 24 N HA 0.027 4.767 4.740 -0.000 0.000 0.265 24 N C -1.785 173.489 175.510 -0.393 0.000 1.239 24 N CA -1.056 51.480 53.050 -0.856 0.000 0.909 24 N CB 1.235 39.593 38.487 -0.216 0.000 1.066 24 N HN 0.208 nan 8.380 nan 0.000 0.474 25 P HA -0.134 nan 4.420 nan 0.000 0.217 25 P C 0.242 177.495 177.300 -0.079 0.000 1.148 25 P CA 1.420 64.437 63.100 -0.137 0.000 0.828 25 P CB 0.254 31.917 31.700 -0.061 0.000 0.783 26 E N -1.092 119.076 120.200 -0.053 0.000 2.502 26 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 26 E C 0.873 177.447 176.600 -0.043 0.000 1.062 26 E CA 0.252 56.635 56.400 -0.027 0.000 0.867 26 E CB -0.049 29.655 29.700 0.006 0.000 0.888 26 E HN 0.282 nan 8.360 nan 0.000 0.510 27 R N 0.501 120.954 120.500 -0.078 0.000 2.748 27 R HA 0.166 4.506 4.340 -0.000 0.000 0.395 27 R C 0.886 177.114 176.300 -0.119 0.000 1.128 27 R CA -0.045 56.002 56.100 -0.088 0.000 1.042 27 R CB 0.418 30.665 30.300 -0.088 0.000 1.392 27 R HN 0.153 nan 8.270 nan 0.000 0.582 28 Q N -0.056 119.687 119.800 -0.096 0.000 2.119 28 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 28 Q C 2.031 177.981 176.000 -0.084 0.000 0.972 28 Q CA 1.651 57.400 55.803 -0.090 0.000 0.847 28 Q CB 0.043 28.749 28.738 -0.053 0.000 0.903 28 Q HN 0.470 nan 8.270 nan 0.000 0.433 29 G N 1.458 110.219 108.800 -0.066 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 1.010 175.869 174.900 -0.067 0.000 1.171 29 G CA 1.087 46.154 45.100 -0.055 0.000 0.775 29 G HN 0.254 nan 8.290 nan 0.000 0.543 30 D N 0.596 120.949 120.400 -0.079 0.000 2.123 30 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 30 D C 2.599 178.827 176.300 -0.121 0.000 0.976 30 D CA 0.445 54.394 54.000 -0.085 0.000 0.831 30 D CB -0.052 40.702 40.800 -0.076 0.000 0.974 30 D HN 0.356 nan 8.370 nan 0.000 0.469 31 I N 1.547 122.011 120.570 -0.178 0.000 2.286 31 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 31 I C 2.529 178.533 176.117 -0.188 0.000 1.115 31 I CA 0.725 61.863 61.300 -0.270 0.000 1.392 31 I CB -0.240 37.477 38.000 -0.472 0.000 1.065 31 I HN -0.099 nan 8.210 nan 0.000 0.418 32 A N 0.191 122.935 122.820 -0.126 0.000 2.019 32 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 32 A C 1.839 179.387 177.584 -0.060 0.000 1.164 32 A CA 1.716 53.708 52.037 -0.075 0.000 0.644 32 A CB -0.414 18.554 19.000 -0.053 0.000 0.805 32 A HN 0.377 nan 8.150 nan 0.000 0.449 33 D N -0.017 120.344 120.400 -0.064 0.000 2.348 33 D HA 0.186 4.826 4.640 -0.000 0.000 0.211 33 D C 0.820 177.090 176.300 -0.050 0.000 0.998 33 D CA 0.731 54.702 54.000 -0.048 0.000 0.873 33 D CB -0.102 40.672 40.800 -0.043 0.000 0.925 33 D HN 0.385 nan 8.370 nan 0.000 0.524 34 A N 1.532 124.310 122.820 -0.070 0.000 2.473 34 A HA 0.082 4.402 4.320 -0.000 0.000 0.282 34 A C 1.200 178.758 177.584 -0.043 0.000 1.163 34 A CA -0.026 51.971 52.037 -0.067 0.000 0.827 34 A CB -0.119 18.819 19.000 -0.105 0.000 1.098 34 A HN -0.018 nan 8.150 nan 0.000 0.515 35 I N 2.037 122.590 120.570 -0.029 0.000 2.681 35 I HA 0.002 4.172 4.170 -0.000 0.000 0.247 35 I C 1.813 177.924 176.117 -0.010 0.000 1.091 35 I CA 1.745 63.035 61.300 -0.017 0.000 1.442 35 I CB -1.520 36.472 38.000 -0.013 0.000 1.219 35 I HN 0.675 nan 8.210 nan 0.000 0.451 36 T N -1.084 113.464 114.554 -0.010 0.000 2.881 36 T HA 0.310 4.660 4.350 -0.000 0.000 0.278 36 T C 1.184 175.882 174.700 -0.003 0.000 0.982 36 T CA -0.458 61.639 62.100 -0.004 0.000 0.989 36 T CB 1.714 70.580 68.868 -0.004 0.000 1.058 36 T HN 0.054 nan 8.240 nan 0.000 0.529 37 R N -0.013 120.490 120.500 0.004 0.000 2.096 37 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 37 R C 2.358 178.661 176.300 0.005 0.000 1.127 37 R CA 1.334 57.439 56.100 0.009 0.000 0.968 37 R CB -0.337 29.971 30.300 0.013 0.000 0.861 37 R HN 0.762 nan 8.270 nan 0.000 0.440 38 E N 1.026 121.227 120.200 0.002 0.000 2.153 38 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 38 E C 1.139 177.736 176.600 -0.006 0.000 0.988 38 E CA 1.473 57.873 56.400 -0.000 0.000 0.811 38 E CB -0.115 29.585 29.700 -0.001 0.000 0.746 38 E HN 0.194 nan 8.360 nan 0.000 0.466 39 D N -0.714 119.679 120.400 -0.012 0.000 2.144 39 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 39 D C 1.925 178.206 176.300 -0.031 0.000 0.978 39 D CA 1.079 55.065 54.000 -0.024 0.000 0.833 39 D CB -0.020 40.762 40.800 -0.031 0.000 0.961 39 D HN 0.139 nan 8.370 nan 0.000 0.470 40 V N 1.243 121.143 119.914 -0.022 0.000 2.379 40 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 40 V C 2.459 178.552 176.094 -0.002 0.000 1.044 40 V CA 1.323 63.611 62.300 -0.021 0.000 1.036 40 V CB -0.349 31.478 31.823 0.008 0.000 0.664 40 V HN 0.119 nan 8.190 nan 0.000 0.453 41 R N -0.067 120.438 120.500 0.008 0.000 2.105 41 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 41 R C 2.349 178.655 176.300 0.010 0.000 1.135 41 R CA 1.792 57.901 56.100 0.015 0.000 0.967 41 R CB -0.344 29.964 30.300 0.014 0.000 0.861 41 R HN 0.610 nan 8.270 nan 0.000 0.442 42 E N 1.030 121.230 120.200 -0.001 0.000 2.031 42 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 42 E C 2.019 178.617 176.600 -0.004 0.000 0.994 42 E CA 1.027 57.425 56.400 -0.003 0.000 0.800 42 E CB -0.006 29.688 29.700 -0.011 0.000 0.752 42 E HN 0.266 nan 8.360 nan 0.000 0.447 43 L N 0.283 121.495 121.223 -0.019 0.000 2.191 43 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 43 L C 2.399 179.275 176.870 0.010 0.000 1.103 43 L CA 0.382 55.206 54.840 -0.027 0.000 0.769 43 L CB -0.151 41.858 42.059 -0.084 0.000 0.908 43 L HN 0.112 nan 8.230 nan 0.000 0.438 44 V N -0.412 119.518 119.914 0.026 0.000 2.270 44 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 44 V C 2.041 178.166 176.094 0.052 0.000 1.043 44 V CA 1.874 64.209 62.300 0.059 0.000 1.014 44 V CB -0.452 31.406 31.823 0.059 0.000 0.645 44 V HN 0.443 nan 8.190 nan 0.000 0.447 45 D N -0.116 120.304 120.400 0.034 0.000 2.218 45 D HA -0.165 4.475 4.640 -0.000 0.000 0.204 45 D C 2.053 178.371 176.300 0.030 0.000 0.976 45 D CA 1.088 55.105 54.000 0.028 0.000 0.853 45 D CB -0.104 40.707 40.800 0.019 0.000 0.939 45 D HN 0.584 nan 8.370 nan 0.000 0.481 46 E N -0.339 119.879 120.200 0.030 0.000 2.427 46 E HA 0.093 4.443 4.350 -0.000 0.000 0.196 46 E C 1.333 177.967 176.600 0.056 0.000 1.028 46 E CA 0.389 56.808 56.400 0.032 0.000 0.864 46 E CB 0.223 29.934 29.700 0.019 0.000 0.813 46 E HN 0.282 nan 8.360 nan 0.000 0.514 47 G N 0.769 109.615 108.800 0.076 0.000 2.162 47 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.260 47 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.260 47 G C 1.023 176.047 174.900 0.207 0.000 0.976 47 G CA 0.426 45.596 45.100 0.118 0.000 0.655 47 G HN 0.429 nan 8.290 nan 0.000 0.533 48 A N -0.774 122.135 122.820 0.148 0.000 2.014 48 A HA 0.548 4.868 4.320 -0.000 0.000 0.218 48 A C 1.137 178.830 177.584 0.181 0.000 1.163 48 A CA 1.285 53.402 52.037 0.133 0.000 0.652 48 A CB 0.069 19.069 19.000 -0.001 0.000 0.808 48 A HN 0.793 nan 8.150 nan 0.000 0.449 49 I N -0.142 120.549 120.570 0.201 0.000 2.436 49 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 49 I C -0.773 175.549 176.117 0.342 0.000 1.010 49 I CA -0.361 61.121 61.300 0.304 0.000 1.098 49 I CB 1.834 39.939 38.000 0.176 0.000 1.266 49 I HN 0.294 nan 8.210 nan 0.000 0.434 50 Q N 3.873 123.943 119.800 0.451 0.000 2.462 50 Q HA 0.727 5.067 4.340 -0.000 0.000 0.285 50 Q C -1.188 174.951 176.000 0.232 0.000 1.035 50 Q CA -1.002 54.966 55.803 0.274 0.000 0.799 50 Q CB 2.828 31.673 28.738 0.178 0.000 1.452 50 Q HN 0.734 nan 8.270 nan 0.000 0.404 51 A N 1.522 124.415 122.820 0.122 0.000 2.274 51 A HA 0.490 4.810 4.320 -0.000 0.000 0.309 51 A C -0.578 177.031 177.584 0.041 0.000 1.226 51 A CA -0.377 51.711 52.037 0.086 0.000 0.853 51 A CB 0.570 19.605 19.000 0.058 0.000 1.146 51 A HN 0.572 nan 8.150 nan 0.000 0.518 52 K N 1.611 122.036 120.400 0.043 0.000 2.219 52 K HA 0.159 4.479 4.320 -0.000 0.000 0.258 52 K C -0.389 176.208 176.600 -0.006 0.000 1.008 52 K CA -0.142 56.146 56.287 0.001 0.000 0.928 52 K CB 0.411 32.924 32.500 0.023 0.000 0.983 52 K HN 0.719 nan 8.250 nan 0.000 0.484 53 D N 2.319 122.705 120.400 -0.022 0.000 2.382 53 D HA 0.026 4.666 4.640 -0.000 0.000 0.245 53 D C -0.272 176.023 176.300 -0.009 0.000 1.120 53 D CA 0.076 54.066 54.000 -0.016 0.000 0.890 53 D CB 0.927 41.712 40.800 -0.024 0.000 1.201 53 D HN 0.421 nan 8.370 nan 0.000 0.433 54 K N 0.733 121.130 120.400 -0.005 0.000 2.098 54 K HA 0.334 4.654 4.320 -0.000 0.000 0.257 54 K C 0.042 176.640 176.600 -0.004 0.000 0.999 54 K CA -0.810 55.475 56.287 -0.003 0.000 0.924 54 K CB 1.826 34.326 32.500 -0.000 0.000 1.028 54 K HN 0.148 nan 8.250 nan 0.000 0.466 55 K N 0.448 120.846 120.400 -0.003 0.000 2.087 55 K HA 0.392 4.712 4.320 -0.000 0.000 0.255 55 K C -0.756 175.842 176.600 -0.003 0.000 0.988 55 K CA -0.764 55.521 56.287 -0.004 0.000 0.915 55 K CB 1.397 33.895 32.500 -0.003 0.000 1.043 55 K HN 0.871 nan 8.250 nan 0.000 0.457 56 G N 2.166 110.964 108.800 -0.003 0.000 2.687 56 G HA2 0.232 4.192 3.960 -0.000 0.000 0.301 56 G HA3 0.232 4.192 3.960 -0.000 0.000 0.301 56 G C -1.374 173.525 174.900 -0.002 0.000 1.416 56 G CA -0.769 44.330 45.100 -0.002 0.000 1.005 56 G HN 0.612 nan 8.290 nan 0.000 0.509 57 N N 0.821 119.520 118.700 -0.001 0.000 2.513 57 N HA 0.256 4.996 4.740 -0.000 0.000 0.268 57 N C 0.582 176.092 175.510 -0.000 0.000 1.180 57 N CA 0.004 53.054 53.050 -0.000 0.000 0.948 57 N CB 1.145 39.632 38.487 0.001 0.000 1.083 57 N HN 0.384 nan 8.380 nan 0.000 0.455 58 S N 1.629 117.329 115.700 -0.001 0.000 2.549 58 S HA 0.135 4.605 4.470 -0.000 0.000 0.283 58 S C 1.217 175.817 174.600 0.001 0.000 1.320 58 S CA -0.262 57.938 58.200 -0.001 0.000 1.058 58 S CB 1.156 64.355 63.200 -0.001 0.000 0.882 58 S HN 0.442 nan 8.310 nan 0.000 0.498 59 R N 1.272 121.773 120.500 0.001 0.000 2.472 59 R HA 0.141 4.481 4.340 -0.000 0.000 0.279 59 R C 2.089 178.391 176.300 0.002 0.000 0.953 59 R CA 0.063 56.164 56.100 0.002 0.000 1.088 59 R CB 0.034 30.335 30.300 0.003 0.000 1.197 59 R HN 0.817 nan 8.270 nan 0.000 0.536 60 G N 1.451 110.252 108.800 0.001 0.000 2.459 60 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 60 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 60 G C 1.380 176.281 174.900 0.002 0.000 1.183 60 G CA 0.436 45.537 45.100 0.001 0.000 0.776 60 G HN 0.236 nan 8.290 nan 0.000 0.552 61 R N 0.619 121.121 120.500 0.003 0.000 2.127 61 R HA 0.026 4.366 4.340 -0.000 0.000 0.238 61 R C 2.956 179.260 176.300 0.007 0.000 1.134 61 R CA 1.052 57.154 56.100 0.004 0.000 0.975 61 R CB -0.348 29.954 30.300 0.004 0.000 0.865 61 R HN 0.378 nan 8.270 nan 0.000 0.447 62 A N 1.429 124.253 122.820 0.007 0.000 1.841 62 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 62 A C 2.095 179.685 177.584 0.010 0.000 1.195 62 A CA 1.117 53.159 52.037 0.009 0.000 0.611 62 A CB -0.406 18.599 19.000 0.008 0.000 0.835 62 A HN 0.181 nan 8.150 nan 0.000 0.443 63 R N -0.244 120.261 120.500 0.008 0.000 2.119 63 R HA -0.204 4.136 4.340 -0.000 0.000 0.246 63 R C 2.179 178.485 176.300 0.009 0.000 1.146 63 R CA 1.867 57.971 56.100 0.008 0.000 0.962 63 R CB -0.374 29.929 30.300 0.004 0.000 0.863 63 R HN 0.687 nan 8.270 nan 0.000 0.442 64 E N -0.166 120.039 120.200 0.008 0.000 2.077 64 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 64 E C 2.120 178.732 176.600 0.019 0.000 0.989 64 E CA 0.902 57.308 56.400 0.010 0.000 0.800 64 E CB -0.057 29.647 29.700 0.007 0.000 0.746 64 E HN 0.252 nan 8.360 nan 0.000 0.452 65 R N 0.927 121.440 120.500 0.022 0.000 2.092 65 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 65 R C 2.163 178.484 176.300 0.035 0.000 1.119 65 R CA 1.327 57.446 56.100 0.031 0.000 0.970 65 R CB 0.018 30.334 30.300 0.026 0.000 0.864 65 R HN 0.143 nan 8.270 nan 0.000 0.440 66 Q N -0.035 119.781 119.800 0.026 0.000 2.234 66 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 66 Q C 1.748 177.767 176.000 0.032 0.000 0.980 66 Q CA 1.686 57.505 55.803 0.026 0.000 0.869 66 Q CB 0.188 28.937 28.738 0.018 0.000 0.912 66 Q HN 0.322 nan 8.270 nan 0.000 0.436 67 K N -0.066 120.353 120.400 0.032 0.000 2.005 67 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 67 K C 1.953 178.592 176.600 0.065 0.000 1.044 67 K CA 0.628 56.936 56.287 0.036 0.000 0.942 67 K CB 0.108 32.616 32.500 0.012 0.000 0.727 67 K HN -0.044 nan 8.250 nan 0.000 0.439 68 K N 1.154 121.599 120.400 0.075 0.000 2.074 68 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 68 K C 2.125 178.810 176.600 0.142 0.000 1.048 68 K CA 1.475 57.847 56.287 0.142 0.000 0.926 68 K CB -0.286 32.308 32.500 0.156 0.000 0.713 68 K HN 0.161 nan 8.250 nan 0.000 0.444 69 R N 0.233 120.790 120.500 0.095 0.000 2.090 69 R HA -0.003 4.337 4.340 -0.000 0.000 0.228 69 R C 2.380 178.703 176.300 0.039 0.000 1.110 69 R CA 1.048 57.189 56.100 0.067 0.000 0.973 69 R CB -0.294 30.036 30.300 0.050 0.000 0.869 69 R HN 0.210 nan 8.270 nan 0.000 0.440 70 A N -0.044 122.804 122.820 0.047 0.000 1.969 70 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 70 A C 1.744 179.346 177.584 0.029 0.000 1.169 70 A CA 0.936 52.993 52.037 0.032 0.000 0.635 70 A CB -0.481 18.544 19.000 0.040 0.000 0.810 70 A HN 0.435 nan 8.150 nan 0.000 0.445 71 Y N -0.051 120.183 120.300 -0.110 0.000 2.583 71 Y HA 0.276 4.826 4.550 -0.000 0.000 0.293 71 Y C 1.586 177.308 175.900 -0.297 0.000 1.157 71 Y CA 0.582 58.562 58.100 -0.201 0.000 1.315 71 Y CB -0.067 38.241 38.460 -0.253 0.000 1.021 71 Y HN 0.459 nan 8.280 nan 0.000 0.536 72 G N -0.743 107.953 108.800 -0.173 0.000 2.176 72 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 72 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 72 G C -0.014 174.879 174.900 -0.011 0.000 0.986 72 G CA 0.161 45.165 45.100 -0.161 0.000 0.643 72 G HN 0.425 nan 8.290 nan 0.000 0.522 73 H N -0.374 118.751 119.070 0.092 0.000 2.517 73 H HA 0.604 5.160 4.556 -0.000 0.000 0.346 73 H C 1.288 176.649 175.328 0.055 0.000 1.222 73 H CA 0.247 56.346 56.048 0.085 0.000 1.314 73 H CB 0.512 30.350 29.762 0.127 0.000 1.609 73 H HN 0.342 nan 8.280 nan 0.000 0.571 74 Q N -0.398 119.509 119.800 0.179 0.000 2.494 74 Q HA -0.191 4.149 4.340 -0.000 0.000 0.272 74 Q C -0.441 175.600 176.000 0.069 0.000 1.145 74 Q CA 0.808 56.668 55.803 0.095 0.000 0.943 74 Q CB -0.829 27.962 28.738 0.089 0.000 1.338 74 Q HN 0.548 nan 8.270 nan 0.000 0.492 75 K N -0.822 119.619 120.400 0.069 0.000 2.860 75 K HA 0.249 4.569 4.320 -0.000 0.000 0.204 75 K C 0.457 177.080 176.600 0.037 0.000 1.127 75 K CA 0.228 56.543 56.287 0.046 0.000 1.050 75 K CB 1.183 33.708 32.500 0.041 0.000 0.745 75 K HN 0.225 nan 8.250 nan 0.000 0.459 76 G N 0.262 109.084 108.800 0.036 0.000 2.634 76 G HA2 0.275 4.235 3.960 -0.000 0.000 0.255 76 G HA3 0.275 4.235 3.960 -0.000 0.000 0.255 76 G C 1.129 176.040 174.900 0.019 0.000 1.205 76 G CA -0.010 45.106 45.100 0.026 0.000 0.884 76 G HN 0.167 nan 8.290 nan 0.000 0.549 77 A N 0.102 122.931 122.820 0.014 0.000 1.997 77 A HA -0.048 4.272 4.320 -0.000 0.000 0.221 77 A C 2.457 180.047 177.584 0.010 0.000 1.172 77 A CA 2.380 54.424 52.037 0.011 0.000 0.645 77 A CB -0.811 18.194 19.000 0.009 0.000 0.813 77 A HN 1.208 nan 8.150 nan 0.000 0.454 78 G N -1.961 106.846 108.800 0.010 0.000 2.848 78 G HA2 0.166 4.126 3.960 -0.000 0.000 0.208 78 G HA3 0.166 4.126 3.960 -0.000 0.000 0.208 78 G C 1.142 176.048 174.900 0.010 0.000 1.152 78 G CA 0.965 46.070 45.100 0.009 0.000 0.789 78 G HN 0.480 nan 8.290 nan 0.000 0.531 79 S N -0.660 115.048 115.700 0.014 0.000 2.559 79 S HA 0.256 4.726 4.470 -0.000 0.000 0.226 79 S C 0.878 175.486 174.600 0.014 0.000 1.000 79 S CA -0.511 57.698 58.200 0.015 0.000 0.948 79 S CB 0.654 63.866 63.200 0.021 0.000 0.870 79 S HN 0.313 nan 8.310 nan 0.000 0.497 80 R N 0.927 121.434 120.500 0.013 0.000 2.404 80 R HA 0.451 4.791 4.340 -0.000 0.000 0.291 80 R C 0.459 176.765 176.300 0.009 0.000 1.025 80 R CA -0.268 55.839 56.100 0.011 0.000 0.991 80 R CB 0.771 31.078 30.300 0.011 0.000 1.053 80 R HN -0.120 nan 8.270 nan 0.000 0.479 81 K N 0.465 120.870 120.400 0.008 0.000 2.443 81 K HA 0.207 4.527 4.320 -0.000 0.000 0.200 81 K C 0.460 177.064 176.600 0.006 0.000 1.278 81 K CA 0.350 56.641 56.287 0.007 0.000 0.925 81 K CB 0.865 33.369 32.500 0.007 0.000 1.225 81 K HN 0.699 nan 8.250 nan 0.000 0.514 82 G N 0.943 109.747 108.800 0.007 0.000 2.448 82 G HA2 0.278 4.238 3.960 -0.000 0.000 0.285 82 G HA3 0.278 4.238 3.960 -0.000 0.000 0.285 82 G C -0.761 174.142 174.900 0.006 0.000 1.176 82 G CA -0.312 44.791 45.100 0.006 0.000 0.852 82 G HN 0.028 nan 8.290 nan 0.000 0.530 83 K N 0.479 120.881 120.400 0.004 0.000 2.336 83 K HA 0.364 4.684 4.320 -0.000 0.000 0.262 83 K C 1.533 178.136 176.600 0.005 0.000 0.992 83 K CA 0.651 56.940 56.287 0.004 0.000 0.927 83 K CB 0.710 33.212 32.500 0.002 0.000 0.956 83 K HN 0.400 nan 8.250 nan 0.000 0.495 84 A N 2.642 125.464 122.820 0.005 0.000 1.873 84 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 84 A C 2.082 179.670 177.584 0.007 0.000 1.193 84 A CA 2.246 54.286 52.037 0.006 0.000 0.629 84 A CB -1.564 17.439 19.000 0.005 0.000 0.826 84 A HN 0.890 nan 8.150 nan 0.000 0.447 85 G N -1.052 107.751 108.800 0.006 0.000 2.479 85 G HA2 0.031 3.991 3.960 -0.000 0.000 0.220 85 G HA3 0.031 3.991 3.960 -0.000 0.000 0.220 85 G C 1.496 176.401 174.900 0.008 0.000 1.115 85 G CA 1.396 46.500 45.100 0.007 0.000 0.757 85 G HN 0.864 nan 8.290 nan 0.000 0.560 86 A N 0.343 123.167 122.820 0.007 0.000 2.021 86 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 86 A C 2.376 179.966 177.584 0.009 0.000 1.163 86 A CA 0.847 52.888 52.037 0.008 0.000 0.676 86 A CB -0.150 18.854 19.000 0.006 0.000 0.818 86 A HN 0.320 nan 8.150 nan 0.000 0.453 87 R N -1.104 119.402 120.500 0.009 0.000 2.148 87 R HA 0.034 4.374 4.340 -0.000 0.000 0.223 87 R C 0.690 176.997 176.300 0.011 0.000 1.088 87 R CA 1.059 57.164 56.100 0.010 0.000 0.985 87 R CB 0.084 30.390 30.300 0.009 0.000 0.880 87 R HN 0.614 nan 8.270 nan 0.000 0.451 88 Q N 0.568 120.376 119.800 0.013 0.000 2.275 88 Q HA 0.122 4.462 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 -0.383 55.430 55.803 0.016 0.000 0.801 88 Q CB 1.397 30.145 28.738 0.016 0.000 1.302 88 Q HN 0.108 nan 8.270 nan 0.000 0.433 89 N N 1.936 120.650 118.700 0.023 0.000 2.452 89 N HA -0.046 4.694 4.740 -0.000 0.000 0.266 89 N C 1.059 176.594 175.510 0.041 0.000 1.209 89 N CA 0.577 53.644 53.050 0.028 0.000 0.929 89 N CB 0.807 39.312 38.487 0.029 0.000 1.063 89 N HN 0.762 nan 8.380 nan 0.000 0.472 90 S N 4.154 119.877 115.700 0.039 0.000 2.356 90 S HA -0.225 4.245 4.470 -0.000 0.000 0.223 90 S C 1.781 176.438 174.600 0.095 0.000 1.032 90 S CA 0.915 59.148 58.200 0.055 0.000 1.005 90 S CB -0.232 62.984 63.200 0.028 0.000 0.867 90 S HN 0.734 nan 8.310 nan 0.000 0.449 91 K N 1.236 121.683 120.400 0.078 0.000 2.097 91 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 91 K C 2.315 179.017 176.600 0.171 0.000 1.049 91 K CA 1.593 57.955 56.287 0.125 0.000 0.933 91 K CB -0.268 32.276 32.500 0.072 0.000 0.717 91 K HN 0.578 nan 8.250 nan 0.000 0.442 92 E N 0.315 120.576 120.200 0.102 0.000 2.110 92 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 92 E C 1.524 178.168 176.600 0.073 0.000 0.988 92 E CA 1.695 58.141 56.400 0.076 0.000 0.804 92 E CB -0.002 29.726 29.700 0.047 0.000 0.745 92 E HN 0.357 nan 8.360 nan 0.000 0.458 93 D N -0.323 120.130 120.400 0.090 0.000 2.103 93 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 93 D C 1.608 177.968 176.300 0.100 0.000 0.978 93 D CA 1.172 55.218 54.000 0.076 0.000 0.829 93 D CB -0.321 40.526 40.800 0.078 0.000 0.981 93 D HN 0.384 nan 8.370 nan 0.000 0.464 94 W N 1.821 123.113 121.300 -0.012 0.000 2.342 94 W HA -0.170 4.490 4.660 -0.000 0.000 0.297 94 W C 1.357 177.867 176.519 -0.015 0.000 1.213 94 W CA 1.324 58.659 57.345 -0.016 0.000 1.251 94 W CB -0.166 29.282 29.460 -0.021 0.000 1.136 94 W HN 0.097 nan 8.180 nan 0.000 0.526 95 E N 0.318 120.473 120.200 -0.075 0.000 2.072 95 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 95 E C 2.381 178.848 176.600 -0.221 0.000 0.985 95 E CA 1.638 57.921 56.400 -0.195 0.000 0.801 95 E CB -0.605 29.093 29.700 -0.004 0.000 0.750 95 E HN 0.099 nan 8.360 nan 0.000 0.452 96 S N 0.601 116.226 115.700 -0.125 0.000 2.353 96 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 96 S C 1.981 176.486 174.600 -0.159 0.000 1.035 96 S CA 1.229 59.366 58.200 -0.104 0.000 1.025 96 S CB -0.005 63.164 63.200 -0.051 0.000 0.902 96 S HN 0.133 nan 8.310 nan 0.000 0.440 97 R N 0.213 120.597 120.500 -0.193 0.000 2.082 97 R HA -0.012 4.329 4.340 -0.000 0.000 0.228 97 R C 2.294 178.387 176.300 -0.346 0.000 1.140 97 R CA 1.672 57.640 56.100 -0.220 0.000 0.920 97 R CB -0.684 29.519 30.300 -0.162 0.000 0.828 97 R HN 0.363 nan 8.270 nan 0.000 0.430 98 I N 1.498 121.666 120.570 -0.670 0.000 2.399 98 I HA -0.283 3.887 4.170 -0.000 0.000 0.254 98 I C 2.042 177.912 176.117 -0.411 0.000 1.146 98 I CA 1.537 62.401 61.300 -0.727 0.000 1.412 98 I CB -0.512 36.669 38.000 -1.364 0.000 1.076 98 I HN 0.216 nan 8.210 nan 0.000 0.432 99 R N -0.138 120.169 120.500 -0.321 0.000 2.090 99 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 99 R C 2.289 178.515 176.300 -0.124 0.000 1.110 99 R CA 1.252 57.246 56.100 -0.175 0.000 0.973 99 R CB -0.248 29.975 30.300 -0.128 0.000 0.869 99 R HN 0.366 nan 8.270 nan 0.000 0.440 100 A N 1.237 123.975 122.820 -0.135 0.000 1.877 100 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 100 A C 1.985 179.520 177.584 -0.082 0.000 1.186 100 A CA 1.234 53.216 52.037 -0.091 0.000 0.620 100 A CB -0.361 18.587 19.000 -0.087 0.000 0.822 100 A HN 0.322 nan 8.150 nan 0.000 0.443 101 Q N -0.923 118.808 119.800 -0.114 0.000 2.224 101 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 101 Q C 2.224 178.185 176.000 -0.065 0.000 0.970 101 Q CA 1.143 56.888 55.803 -0.097 0.000 0.865 101 Q CB -0.090 28.586 28.738 -0.104 0.000 0.922 101 Q HN 0.613 nan 8.270 nan 0.000 0.445 102 R N -0.289 120.170 120.500 -0.068 0.000 2.100 102 R HA 0.001 4.341 4.340 -0.000 0.000 0.220 102 R C 2.212 178.573 176.300 0.102 0.000 1.091 102 R CA 1.359 57.478 56.100 0.033 0.000 0.986 102 R CB -0.010 30.295 30.300 0.009 0.000 0.888 102 R HN 0.130 nan 8.270 nan 0.000 0.444 103 T N 1.154 115.730 114.554 0.037 0.000 2.821 103 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 103 T C 1.614 176.338 174.700 0.040 0.000 1.046 103 T CA 1.333 63.457 62.100 0.039 0.000 1.139 103 T CB -0.057 68.814 68.868 0.005 0.000 0.871 103 T HN 0.050 nan 8.240 nan 0.000 0.454 104 K N 1.679 122.091 120.400 0.021 0.000 1.985 104 K HA 0.055 4.375 4.320 -0.000 0.000 0.210 104 K C 2.010 178.643 176.600 0.055 0.000 1.047 104 K CA 1.400 57.695 56.287 0.013 0.000 0.932 104 K CB -0.880 31.606 32.500 -0.023 0.000 0.716 104 K HN 0.295 nan 8.250 nan 0.000 0.439 105 L N 0.101 121.388 121.223 0.106 0.000 2.265 105 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 105 L C 2.668 179.719 176.870 0.302 0.000 1.117 105 L CA 1.089 56.068 54.840 0.230 0.000 0.782 105 L CB -0.323 41.913 42.059 0.295 0.000 0.914 105 L HN 0.225 nan 8.230 nan 0.000 0.441 106 R N 0.051 120.680 120.500 0.214 0.000 2.119 106 R HA -0.096 4.244 4.340 -0.000 0.000 0.222 106 R C 2.095 178.386 176.300 -0.015 0.000 1.088 106 R CA 0.875 57.018 56.100 0.073 0.000 0.984 106 R CB 0.150 30.498 30.300 0.080 0.000 0.884 106 R HN 0.440 nan 8.270 nan 0.000 0.447 107 E N 0.371 120.580 120.200 0.015 0.000 2.046 107 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 107 E C 2.030 178.622 176.600 -0.013 0.000 0.982 107 E CA 0.848 57.244 56.400 -0.008 0.000 0.800 107 E CB -0.031 29.669 29.700 -0.001 0.000 0.756 107 E HN 0.257 nan 8.360 nan 0.000 0.449 108 L N 0.887 122.116 121.223 0.010 0.000 2.081 108 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 108 L C 2.795 179.660 176.870 -0.009 0.000 1.080 108 L CA 1.265 56.111 54.840 0.011 0.000 0.754 108 L CB -0.399 41.683 42.059 0.039 0.000 0.893 108 L HN 0.126 nan 8.230 nan 0.000 0.433 109 R N 0.100 120.576 120.500 -0.041 0.000 2.062 109 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 109 R C 1.914 178.146 176.300 -0.114 0.000 1.136 109 R CA 1.754 57.782 56.100 -0.119 0.000 0.948 109 R CB -0.113 29.967 30.300 -0.366 0.000 0.845 109 R HN 0.333 nan 8.270 nan 0.000 0.430 110 D N 0.751 121.084 120.400 -0.113 0.000 2.144 110 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 110 D C 1.300 177.568 176.300 -0.055 0.000 0.984 110 D CA 1.492 55.441 54.000 -0.086 0.000 0.834 110 D CB -0.148 40.607 40.800 -0.075 0.000 0.955 110 D HN 0.610 nan 8.370 nan 0.000 0.465 111 E N 0.065 120.240 120.200 -0.041 0.000 2.463 111 E HA 0.140 4.490 4.350 -0.000 0.000 0.191 111 E C 1.208 177.793 176.600 -0.025 0.000 1.083 111 E CA 0.585 56.968 56.400 -0.028 0.000 0.872 111 E CB -0.180 29.507 29.700 -0.021 0.000 0.966 111 E HN 0.159 nan 8.360 nan 0.000 0.491 112 G N 0.803 109.584 108.800 -0.032 0.000 2.212 112 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.266 112 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.266 112 G C 1.048 175.940 174.900 -0.014 0.000 0.978 112 G CA 0.760 45.845 45.100 -0.025 0.000 0.632 112 G HN 0.385 nan 8.290 nan 0.000 0.537 113 T N 0.167 114.715 114.554 -0.010 0.000 2.803 113 T HA 0.159 4.509 4.350 -0.000 0.000 0.269 113 T C 1.078 175.785 174.700 0.011 0.000 1.052 113 T CA 1.320 63.419 62.100 -0.001 0.000 1.136 113 T CB 0.060 68.929 68.868 0.000 0.000 0.864 113 T HN 0.426 nan 8.240 nan 0.000 0.467 114 L N 1.183 122.418 121.223 0.019 0.000 2.362 114 L HA 0.447 4.787 4.340 -0.000 0.000 0.271 114 L C 0.182 177.077 176.870 0.041 0.000 1.002 114 L CA -0.988 53.881 54.840 0.048 0.000 0.818 114 L CB 2.051 44.172 42.059 0.103 0.000 1.298 114 L HN 0.042 nan 8.230 nan 0.000 0.420 115 S N -0.348 115.384 115.700 0.053 0.000 2.584 115 S HA 0.137 4.607 4.470 -0.000 0.000 0.273 115 S C 1.213 175.862 174.600 0.081 0.000 1.311 115 S CA -0.131 58.095 58.200 0.043 0.000 1.034 115 S CB 1.578 64.800 63.200 0.036 0.000 0.939 115 S HN 0.774 nan 8.310 nan 0.000 0.513 116 S N 2.713 118.445 115.700 0.052 0.000 2.389 116 S HA -0.247 4.223 4.470 -0.000 0.000 0.231 116 S C 1.770 176.471 174.600 0.169 0.000 1.052 116 S CA 1.741 59.998 58.200 0.095 0.000 1.053 116 S CB -1.619 61.602 63.200 0.036 0.000 0.886 116 S HN 1.024 nan 8.310 nan 0.000 0.456 117 S N 1.533 117.296 115.700 0.104 0.000 2.481 117 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 117 S C 1.884 176.544 174.600 0.099 0.000 0.996 117 S CA 0.636 58.891 58.200 0.091 0.000 0.942 117 S CB -0.394 62.842 63.200 0.060 0.000 0.768 117 S HN 0.720 nan 8.310 nan 0.000 0.520 118 Q N -0.047 119.823 119.800 0.116 0.000 2.165 118 Q HA 0.030 4.370 4.340 -0.000 0.000 0.197 118 Q C 1.897 177.984 176.000 0.146 0.000 0.952 118 Q CA 1.041 56.912 55.803 0.112 0.000 0.848 118 Q CB -0.404 28.390 28.738 0.093 0.000 0.931 118 Q HN 0.686 nan 8.270 nan 0.000 0.470 119 Y N 2.003 122.334 120.300 0.051 0.000 2.128 119 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 119 Y C 2.400 178.359 175.900 0.099 0.000 1.154 119 Y CA 1.876 60.014 58.100 0.063 0.000 1.149 119 Y CB -0.047 38.426 38.460 0.022 0.000 0.976 119 Y HN -0.106 nan 8.280 nan 0.000 0.505 120 R N 0.808 121.286 120.500 -0.036 0.000 2.073 120 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 120 R C 2.019 178.306 176.300 -0.021 0.000 1.134 120 R CA 2.159 58.191 56.100 -0.114 0.000 0.952 120 R CB -1.107 29.206 30.300 0.022 0.000 0.850 120 R HN 0.556 nan 8.270 nan 0.000 0.433 121 D N -0.766 119.661 120.400 0.044 0.000 2.123 121 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 121 D C 1.780 178.153 176.300 0.120 0.000 0.992 121 D CA 1.407 55.459 54.000 0.086 0.000 0.833 121 D CB 0.033 40.897 40.800 0.107 0.000 0.954 121 D HN 0.263 nan 8.370 nan 0.000 0.455 122 L N -0.761 120.534 121.223 0.120 0.000 2.072 122 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 122 L C 2.152 179.108 176.870 0.144 0.000 1.079 122 L CA 0.785 55.734 54.840 0.181 0.000 0.752 122 L CB -0.590 41.541 42.059 0.119 0.000 0.906 122 L HN 0.202 nan 8.230 nan 0.000 0.436 123 Y N 1.399 121.593 120.300 -0.177 0.000 2.097 123 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 123 Y C 2.337 178.196 175.900 -0.068 0.000 1.152 123 Y CA 1.991 59.959 58.100 -0.220 0.000 1.136 123 Y CB -0.105 38.046 38.460 -0.516 0.000 0.975 123 Y HN 0.229 nan 8.280 nan 0.000 0.498 124 D N -0.152 120.352 120.400 0.172 0.000 2.218 124 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 124 D C 1.908 178.226 176.300 0.030 0.000 0.976 124 D CA 1.240 55.303 54.000 0.105 0.000 0.853 124 D CB -0.157 40.703 40.800 0.100 0.000 0.939 124 D HN 0.429 nan 8.370 nan 0.000 0.481 125 K N 0.417 120.846 120.400 0.048 0.000 2.116 125 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 125 K C 2.097 178.652 176.600 -0.074 0.000 1.052 125 K CA 0.769 57.034 56.287 -0.036 0.000 0.952 125 K CB 0.092 32.581 32.500 -0.018 0.000 0.729 125 K HN -0.006 nan 8.250 nan 0.000 0.446 126 A N 1.145 124.029 122.820 0.107 0.000 1.877 126 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 126 A C 2.371 179.976 177.584 0.036 0.000 1.186 126 A CA 1.904 54.024 52.037 0.137 0.000 0.620 126 A CB -1.209 17.833 19.000 0.071 0.000 0.822 126 A HN 0.411 nan 8.150 nan 0.000 0.443 127 G N -0.894 107.878 108.800 -0.046 0.000 2.470 127 G HA2 0.091 4.051 3.960 -0.000 0.000 0.220 127 G HA3 0.091 4.051 3.960 -0.000 0.000 0.220 127 G C 1.214 176.184 174.900 0.116 0.000 1.121 127 G CA 1.086 46.222 45.100 0.060 0.000 0.766 127 G HN 0.782 nan 8.290 nan 0.000 0.553 128 G N -0.498 108.313 108.800 0.018 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 1.099 175.966 174.900 -0.055 0.000 1.173 128 G CA 0.405 45.483 45.100 -0.037 0.000 0.779 128 G HN 1.265 nan 8.290 nan 0.000 0.540 129 G N 0.388 109.214 108.800 0.043 0.000 2.272 129 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.280 129 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.280 129 G C 0.782 175.595 174.900 -0.144 0.000 1.067 129 G CA 0.391 45.529 45.100 0.063 0.000 0.902 129 G HN 0.388 nan 8.290 nan 0.000 0.500 130 E N -1.169 118.798 120.200 -0.388 0.000 2.230 130 E HA 0.115 4.465 4.350 -0.000 0.000 0.192 130 E C 0.564 176.620 176.600 -0.907 0.000 0.987 130 E CA 0.659 56.594 56.400 -0.775 0.000 0.841 130 E CB 0.143 29.095 29.700 -1.247 0.000 0.783 130 E HN 0.636 nan 8.360 nan 0.000 0.481 131 F N 0.791 120.697 119.950 -0.075 0.000 2.444 131 F HA 0.247 4.774 4.527 -0.000 0.000 0.342 131 F C 1.198 176.985 175.800 -0.021 0.000 1.121 131 F CA -0.953 57.009 58.000 -0.064 0.000 0.997 131 F CB 1.353 40.307 39.000 -0.077 0.000 1.130 131 F HN -0.299 nan 8.300 nan 0.000 0.454 132 D N 0.768 121.251 120.400 0.139 0.000 2.219 132 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 132 D C 0.735 177.083 176.300 0.081 0.000 0.970 132 D CA 1.195 55.249 54.000 0.090 0.000 0.851 132 D CB 0.246 41.083 40.800 0.062 0.000 0.943 132 D HN 0.527 nan 8.370 nan 0.000 0.488 133 S N -2.357 113.398 115.700 0.092 0.000 2.683 133 S HA 0.235 4.705 4.470 -0.000 0.000 0.269 133 S C 0.742 175.352 174.600 0.018 0.000 1.165 133 S CA -0.648 57.576 58.200 0.039 0.000 0.840 133 S CB 1.186 64.400 63.200 0.023 0.000 1.169 133 S HN -0.202 nan 8.310 nan 0.000 0.490 134 V N 1.395 121.298 119.914 -0.019 0.000 2.307 134 V HA -0.037 4.083 4.120 -0.000 0.000 0.245 134 V C 3.042 179.110 176.094 -0.043 0.000 1.045 134 V CA 2.506 64.778 62.300 -0.046 0.000 1.024 134 V CB -1.553 30.245 31.823 -0.042 0.000 0.651 134 V HN 1.035 nan 8.190 nan 0.000 0.449 135 A N -0.438 122.372 122.820 -0.017 0.000 2.070 135 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 135 A C 1.949 179.539 177.584 0.010 0.000 1.159 135 A CA 1.988 54.021 52.037 -0.007 0.000 0.656 135 A CB -0.544 18.457 19.000 0.001 0.000 0.800 135 A HN 0.583 nan 8.150 nan 0.000 0.453 136 D N -1.137 119.280 120.400 0.029 0.000 2.249 136 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 136 D C 1.702 178.044 176.300 0.071 0.000 0.962 136 D CA 0.593 54.644 54.000 0.085 0.000 0.860 136 D CB -0.022 40.858 40.800 0.134 0.000 0.955 136 D HN 0.285 nan 8.370 nan 0.000 0.505 137 L N 0.820 121.985 121.223 -0.098 0.000 2.044 137 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 137 L C 1.796 178.540 176.870 -0.211 0.000 1.075 137 L CA 1.735 56.304 54.840 -0.452 0.000 0.747 137 L CB -0.498 41.259 42.059 -0.503 0.000 0.903 137 L HN -0.030 nan 8.230 nan 0.000 0.435 138 E N -0.582 119.555 120.200 -0.106 0.000 2.077 138 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 138 E C 2.281 178.876 176.600 -0.008 0.000 0.989 138 E CA 1.265 57.633 56.400 -0.052 0.000 0.800 138 E CB -0.227 29.451 29.700 -0.036 0.000 0.746 138 E HN 0.433 nan 8.360 nan 0.000 0.452 139 R N -0.156 120.359 120.500 0.025 0.000 2.105 139 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 139 R C 2.296 178.658 176.300 0.102 0.000 1.135 139 R CA 1.503 57.638 56.100 0.059 0.000 0.967 139 R CB -0.367 29.980 30.300 0.078 0.000 0.861 139 R HN 0.285 nan 8.270 nan 0.000 0.442 140 Y N 1.297 121.601 120.300 0.007 0.000 2.153 140 Y HA -0.115 4.435 4.550 0.000 0.000 0.289 140 Y C 2.039 177.947 175.900 0.013 0.000 1.127 140 Y CA 1.221 59.355 58.100 0.056 0.000 1.131 140 Y CB -0.299 38.261 38.460 0.167 0.000 0.995 140 Y HN -0.096 nan 8.280 nan 0.000 0.505 141 I N 0.325 120.891 120.570 -0.007 0.000 2.248 141 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 141 I C 0.657 176.707 176.117 -0.112 0.000 1.107 141 I CA 1.653 62.898 61.300 -0.091 0.000 1.373 141 I CB -0.525 37.451 38.000 -0.041 0.000 1.055 141 I HN 0.179 nan 8.210 nan 0.000 0.418 142 D N 2.102 122.459 120.400 -0.071 0.000 2.826 142 D HA 0.345 4.985 4.640 -0.000 0.000 0.247 142 D C 0.681 176.933 176.300 -0.080 0.000 1.238 142 D CA 0.768 54.732 54.000 -0.059 0.000 0.894 142 D CB -0.572 40.210 40.800 -0.030 0.000 1.100 142 D HN 0.397 nan 8.370 nan 0.000 0.453 143 A N 0.000 122.735 122.820 -0.142 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.942 52.037 -0.158 0.000 0.836 143 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486