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 1jj2_1_O DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA KGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 1 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 2 D N 1.760 122.160 120.400 0.001 0.000 2.473 2 D HA 0.394 5.034 4.640 -0.000 0.000 0.253 2 D C 0.265 176.581 176.300 0.027 0.000 1.233 2 D CA -0.764 53.244 54.000 0.013 0.000 0.908 2 D CB 1.089 41.895 40.800 0.010 0.000 1.170 2 D HN 0.619 nan 8.370 nan 0.000 0.558 3 L N 2.657 123.915 121.223 0.058 0.000 2.741 3 L HA 0.105 4.445 4.340 -0.000 0.000 0.237 3 L C 2.005 178.972 176.870 0.162 0.000 1.178 3 L CA -0.139 54.771 54.840 0.115 0.000 0.973 3 L CB -0.013 42.160 42.059 0.190 0.000 1.255 3 L HN 0.263 nan 8.230 nan 0.000 0.498 4 S N 0.553 116.304 115.700 0.085 0.000 2.382 4 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 4 S C 2.201 176.841 174.600 0.068 0.000 1.027 4 S CA 1.007 59.243 58.200 0.061 0.000 0.991 4 S CB -0.204 63.013 63.200 0.029 0.000 0.823 4 S HN 0.424 nan 8.310 nan 0.000 0.469 5 A N 1.778 124.635 122.820 0.063 0.000 1.873 5 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 5 A C 2.309 179.945 177.584 0.087 0.000 1.186 5 A CA 1.609 53.679 52.037 0.055 0.000 0.616 5 A CB -0.906 18.115 19.000 0.035 0.000 0.823 5 A HN 0.495 nan 8.150 nan 0.000 0.442 6 Q N 0.103 119.975 119.800 0.121 0.000 2.135 6 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 6 Q C 2.026 178.230 176.000 0.341 0.000 0.981 6 Q CA 1.605 57.515 55.803 0.179 0.000 0.856 6 Q CB -0.167 28.626 28.738 0.092 0.000 0.902 6 Q HN 0.429 nan 8.270 nan 0.000 0.425 7 K N 0.299 120.882 120.400 0.305 0.000 2.063 7 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 7 K C 2.005 178.634 176.600 0.048 0.000 1.048 7 K CA 1.296 57.627 56.287 0.073 0.000 0.928 7 K CB -0.262 32.192 32.500 -0.077 0.000 0.713 7 K HN 0.218 nan 8.250 nan 0.000 0.442 8 R N 0.867 121.401 120.500 0.056 0.000 2.075 8 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 8 R C 2.402 178.732 176.300 0.050 0.000 1.126 8 R CA 0.890 57.012 56.100 0.036 0.000 0.963 8 R CB -0.148 30.169 30.300 0.029 0.000 0.858 8 R HN 0.082 nan 8.270 nan 0.000 0.435 9 L N 0.233 121.500 121.223 0.073 0.000 2.027 9 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 9 L C 2.777 179.697 176.870 0.084 0.000 1.074 9 L CA 1.217 56.098 54.840 0.068 0.000 0.745 9 L CB -0.619 41.478 42.059 0.064 0.000 0.898 9 L HN 0.291 nan 8.230 nan 0.000 0.433 10 A N 0.300 123.202 122.820 0.137 0.000 1.908 10 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 10 A C 2.554 180.193 177.584 0.092 0.000 1.181 10 A CA 1.907 54.039 52.037 0.159 0.000 0.627 10 A CB -0.781 18.409 19.000 0.317 0.000 0.818 10 A HN 0.410 nan 8.150 nan 0.000 0.445 11 A N -0.186 122.667 122.820 0.055 0.000 1.908 11 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 11 A C 1.857 179.460 177.584 0.030 0.000 1.181 11 A CA 2.318 54.371 52.037 0.026 0.000 0.627 11 A CB -0.748 18.255 19.000 0.004 0.000 0.818 11 A HN 0.616 nan 8.150 nan 0.000 0.445 12 D N -1.322 119.099 120.400 0.034 0.000 2.149 12 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 12 D C 1.752 178.071 176.300 0.032 0.000 0.972 12 D CA 1.163 55.180 54.000 0.029 0.000 0.835 12 D CB -0.011 40.804 40.800 0.026 0.000 0.966 12 D HN 0.125 nan 8.370 nan 0.000 0.476 13 V N 0.061 120.001 119.914 0.042 0.000 2.358 13 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 13 V C 2.026 178.145 176.094 0.042 0.000 1.047 13 V CA 1.332 63.657 62.300 0.042 0.000 1.035 13 V CB -0.281 31.572 31.823 0.050 0.000 0.658 13 V HN 0.307 nan 8.190 nan 0.000 0.452 14 L N -0.062 121.191 121.223 0.050 0.000 2.478 14 L HA 0.114 4.454 4.340 -0.000 0.000 0.223 14 L C 1.108 177.998 176.870 0.033 0.000 1.140 14 L CA 1.034 55.903 54.840 0.047 0.000 0.842 14 L CB -0.341 41.755 42.059 0.061 0.000 0.953 14 L HN 0.427 nan 8.230 nan 0.000 0.452 15 D N 0.884 121.301 120.400 0.029 0.000 2.705 15 D HA -0.160 4.480 4.640 -0.000 0.000 0.240 15 D C -0.841 175.470 176.300 0.017 0.000 1.137 15 D CA 0.285 54.297 54.000 0.020 0.000 0.677 15 D CB -0.665 40.146 40.800 0.018 0.000 1.049 15 D HN 0.009 nan 8.370 nan 0.000 0.427 16 V N -0.624 119.300 119.914 0.017 0.000 3.159 16 V HA 0.754 4.874 4.120 -0.000 0.000 0.308 16 V C 1.214 177.311 176.094 0.005 0.000 1.190 16 V CA -0.545 61.762 62.300 0.012 0.000 1.037 16 V CB 2.042 33.875 31.823 0.016 0.000 1.060 16 V HN 0.283 nan 8.190 nan 0.000 0.437 17 G N 0.460 109.259 108.800 -0.000 0.000 2.441 17 G HA2 0.230 4.190 3.960 -0.000 0.000 0.243 17 G HA3 0.230 4.190 3.960 -0.000 0.000 0.243 17 G C 0.581 175.470 174.900 -0.017 0.000 1.281 17 G CA -0.182 44.913 45.100 -0.007 0.000 0.854 17 G HN 0.853 nan 8.290 nan 0.000 0.560 18 K N 1.479 121.864 120.400 -0.025 0.000 2.160 18 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 18 K C 1.936 178.495 176.600 -0.068 0.000 1.047 18 K CA 1.307 57.563 56.287 -0.051 0.000 0.930 18 K CB 0.011 32.483 32.500 -0.046 0.000 0.720 18 K HN 0.447 nan 8.250 nan 0.000 0.450 19 N N 0.938 119.612 118.700 -0.043 0.000 2.453 19 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 19 N C 1.315 176.809 175.510 -0.027 0.000 1.041 19 N CA 0.838 53.865 53.050 -0.039 0.000 0.900 19 N CB 0.081 38.555 38.487 -0.022 0.000 0.961 19 N HN 0.268 nan 8.380 nan 0.000 0.443 20 R N 0.691 121.179 120.500 -0.020 0.000 2.300 20 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 20 R C 0.544 176.852 176.300 0.015 0.000 0.920 20 R CA -0.084 56.017 56.100 0.002 0.000 1.046 20 R CB 0.355 30.658 30.300 0.005 0.000 0.984 20 R HN 0.022 nan 8.270 nan 0.000 0.493 21 V N -1.191 118.701 119.914 -0.036 0.000 2.637 21 V HA 0.203 4.323 4.120 -0.000 0.000 0.296 21 V C -0.644 175.415 176.094 -0.059 0.000 1.046 21 V CA -0.891 61.376 62.300 -0.056 0.000 1.066 21 V CB 0.672 32.379 31.823 -0.192 0.000 0.968 21 V HN 0.229 nan 8.190 nan 0.000 0.483 22 W N 6.132 127.356 121.300 -0.127 0.000 2.587 22 W HA 0.758 5.418 4.660 0.000 0.000 0.324 22 W C -1.633 174.975 176.519 0.149 0.000 1.040 22 W CA -1.253 56.060 57.345 -0.053 0.000 1.222 22 W CB 1.826 31.292 29.460 0.010 0.000 1.381 22 W HN 0.519 nan 8.180 nan 0.000 0.483 23 F N 5.828 125.393 119.950 -0.642 0.000 2.449 23 F HA 0.204 4.731 4.527 -0.000 0.000 0.342 23 F C 0.571 175.635 175.800 -1.227 0.000 1.127 23 F CA -1.857 55.744 58.000 -0.665 0.000 0.975 23 F CB 0.849 39.637 39.000 -0.353 0.000 1.146 23 F HN 0.323 nan 8.300 nan 0.000 0.444 24 N N 5.662 123.741 118.700 -1.034 0.000 2.374 24 N HA -0.022 4.718 4.740 -0.000 0.000 0.269 24 N C -1.760 173.506 175.510 -0.406 0.000 1.310 24 N CA -0.712 51.813 53.050 -0.875 0.000 0.877 24 N CB 1.163 39.501 38.487 -0.248 0.000 1.096 24 N HN 0.223 nan 8.380 nan 0.000 0.484 25 P HA -0.109 nan 4.420 nan 0.000 0.220 25 P C 0.156 177.408 177.300 -0.081 0.000 1.144 25 P CA 1.314 64.330 63.100 -0.140 0.000 0.800 25 P CB 0.260 31.922 31.700 -0.063 0.000 0.772 26 E N -1.006 119.159 120.200 -0.059 0.000 2.489 26 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 26 E C 0.921 177.493 176.600 -0.048 0.000 1.057 26 E CA 0.191 56.573 56.400 -0.030 0.000 0.866 26 E CB 0.010 29.714 29.700 0.006 0.000 0.916 26 E HN 0.290 nan 8.360 nan 0.000 0.500 27 R N 0.497 120.945 120.500 -0.086 0.000 2.690 27 R HA 0.166 4.506 4.340 -0.000 0.000 0.419 27 R C 0.949 177.169 176.300 -0.133 0.000 1.090 27 R CA -0.048 55.994 56.100 -0.097 0.000 1.064 27 R CB 0.396 30.637 30.300 -0.098 0.000 1.391 27 R HN 0.140 nan 8.270 nan 0.000 0.586 28 Q N 0.196 119.927 119.800 -0.114 0.000 2.084 28 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 28 Q C 2.065 178.002 176.000 -0.104 0.000 0.978 28 Q CA 1.789 57.523 55.803 -0.114 0.000 0.844 28 Q CB -0.061 28.635 28.738 -0.071 0.000 0.898 28 Q HN 0.461 nan 8.270 nan 0.000 0.426 29 G N 1.336 110.089 108.800 -0.078 0.000 2.418 29 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 29 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 29 G C 0.995 175.849 174.900 -0.077 0.000 1.158 29 G CA 1.087 46.148 45.100 -0.065 0.000 0.771 29 G HN 0.243 nan 8.290 nan 0.000 0.545 30 D N 0.597 120.943 120.400 -0.090 0.000 2.123 30 D HA -0.031 4.609 4.640 -0.000 0.000 0.200 30 D C 2.592 178.813 176.300 -0.133 0.000 0.976 30 D CA 0.466 54.410 54.000 -0.094 0.000 0.831 30 D CB -0.080 40.669 40.800 -0.085 0.000 0.974 30 D HN 0.364 nan 8.370 nan 0.000 0.469 31 I N 1.421 121.873 120.570 -0.198 0.000 2.394 31 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 31 I C 2.522 178.509 176.117 -0.216 0.000 1.136 31 I CA 0.598 61.720 61.300 -0.297 0.000 1.425 31 I CB -0.204 37.470 38.000 -0.543 0.000 1.079 31 I HN -0.105 nan 8.210 nan 0.000 0.425 32 A N 0.577 123.307 122.820 -0.151 0.000 1.940 32 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 32 A C 1.891 179.431 177.584 -0.074 0.000 1.176 32 A CA 1.937 53.918 52.037 -0.094 0.000 0.631 32 A CB -0.481 18.478 19.000 -0.067 0.000 0.814 32 A HN 0.351 nan 8.150 nan 0.000 0.446 33 D N 0.108 120.463 120.400 -0.075 0.000 2.347 33 D HA 0.163 4.803 4.640 -0.000 0.000 0.215 33 D C 0.870 177.135 176.300 -0.057 0.000 0.976 33 D CA 0.858 54.824 54.000 -0.056 0.000 0.884 33 D CB -0.267 40.503 40.800 -0.050 0.000 0.915 33 D HN 0.409 nan 8.370 nan 0.000 0.526 34 A N 1.110 123.883 122.820 -0.079 0.000 2.484 34 A HA 0.131 4.451 4.320 -0.000 0.000 0.268 34 A C 1.025 178.581 177.584 -0.047 0.000 1.114 34 A CA 0.012 52.006 52.037 -0.071 0.000 0.780 34 A CB 0.089 19.023 19.000 -0.109 0.000 1.061 34 A HN 0.003 nan 8.150 nan 0.000 0.505 35 I N 1.729 122.281 120.570 -0.030 0.000 3.883 35 I HA 0.036 4.206 4.170 -0.000 0.000 0.305 35 I C 1.500 177.612 176.117 -0.009 0.000 1.247 35 I CA 1.441 62.731 61.300 -0.017 0.000 1.350 35 I CB -0.615 37.376 38.000 -0.015 0.000 1.194 35 I HN 0.711 nan 8.210 nan 0.000 0.441 36 T N -2.040 112.508 114.554 -0.009 0.000 2.952 36 T HA 0.419 4.769 4.350 -0.000 0.000 0.286 36 T C 1.101 175.802 174.700 0.001 0.000 1.024 36 T CA -0.507 61.591 62.100 -0.002 0.000 1.029 36 T CB 2.226 71.092 68.868 -0.003 0.000 1.094 36 T HN -0.041 nan 8.240 nan 0.000 0.515 37 R N -0.019 120.486 120.500 0.008 0.000 2.096 37 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 37 R C 2.287 178.594 176.300 0.011 0.000 1.127 37 R CA 1.462 57.570 56.100 0.014 0.000 0.968 37 R CB -0.296 30.014 30.300 0.016 0.000 0.861 37 R HN 0.772 nan 8.270 nan 0.000 0.440 38 E N 0.799 121.003 120.200 0.006 0.000 2.106 38 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 38 E C 1.134 177.734 176.600 -0.001 0.000 0.984 38 E CA 1.487 57.889 56.400 0.004 0.000 0.806 38 E CB -0.078 29.624 29.700 0.002 0.000 0.750 38 E HN 0.180 nan 8.360 nan 0.000 0.458 39 D N -0.637 119.758 120.400 -0.007 0.000 2.144 39 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 39 D C 1.924 178.211 176.300 -0.022 0.000 0.984 39 D CA 1.014 55.003 54.000 -0.018 0.000 0.834 39 D CB -0.148 40.636 40.800 -0.027 0.000 0.955 39 D HN 0.119 nan 8.370 nan 0.000 0.465 40 V N 1.066 120.972 119.914 -0.012 0.000 2.270 40 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 40 V C 2.422 178.524 176.094 0.014 0.000 1.043 40 V CA 1.483 63.781 62.300 -0.004 0.000 1.014 40 V CB -0.369 31.469 31.823 0.025 0.000 0.645 40 V HN 0.137 nan 8.190 nan 0.000 0.447 41 R N -0.076 120.435 120.500 0.020 0.000 2.117 41 R HA -0.250 4.090 4.340 -0.000 0.000 0.243 41 R C 2.316 178.627 176.300 0.019 0.000 1.143 41 R CA 1.893 58.008 56.100 0.025 0.000 0.968 41 R CB -0.372 29.940 30.300 0.021 0.000 0.863 41 R HN 0.654 nan 8.270 nan 0.000 0.444 42 E N 1.116 121.321 120.200 0.008 0.000 2.051 42 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 42 E C 1.992 178.595 176.600 0.004 0.000 0.991 42 E CA 0.897 57.299 56.400 0.004 0.000 0.799 42 E CB 0.016 29.713 29.700 -0.005 0.000 0.748 42 E HN 0.276 nan 8.360 nan 0.000 0.449 43 L N 0.315 121.534 121.223 -0.008 0.000 2.131 43 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 43 L C 2.440 179.326 176.870 0.027 0.000 1.092 43 L CA 0.403 55.235 54.840 -0.013 0.000 0.759 43 L CB -0.166 41.853 42.059 -0.066 0.000 0.903 43 L HN 0.116 nan 8.230 nan 0.000 0.435 44 V N -0.313 119.627 119.914 0.042 0.000 2.307 44 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 44 V C 1.972 178.103 176.094 0.061 0.000 1.045 44 V CA 1.854 64.197 62.300 0.072 0.000 1.024 44 V CB -0.457 31.408 31.823 0.071 0.000 0.651 44 V HN 0.443 nan 8.190 nan 0.000 0.449 45 D N -0.128 120.296 120.400 0.041 0.000 2.263 45 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 45 D C 1.893 178.214 176.300 0.035 0.000 0.971 45 D CA 0.924 54.944 54.000 0.033 0.000 0.867 45 D CB -0.096 40.717 40.800 0.023 0.000 0.929 45 D HN 0.570 nan 8.370 nan 0.000 0.492 46 E N -0.539 119.684 120.200 0.038 0.000 2.479 46 E HA 0.202 4.552 4.350 -0.000 0.000 0.193 46 E C 1.229 177.868 176.600 0.065 0.000 1.049 46 E CA 0.141 56.565 56.400 0.040 0.000 0.870 46 E CB 0.387 30.102 29.700 0.026 0.000 0.944 46 E HN 0.216 nan 8.360 nan 0.000 0.492 47 G N 1.146 109.997 108.800 0.084 0.000 2.175 47 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.265 47 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.265 47 G C 1.082 176.114 174.900 0.220 0.000 0.979 47 G CA 0.495 45.672 45.100 0.128 0.000 0.663 47 G HN 0.444 nan 8.290 nan 0.000 0.533 48 A N -0.822 122.093 122.820 0.159 0.000 2.014 48 A HA 0.516 4.836 4.320 -0.000 0.000 0.218 48 A C 1.133 178.830 177.584 0.188 0.000 1.163 48 A CA 1.294 53.415 52.037 0.139 0.000 0.652 48 A CB 0.062 19.067 19.000 0.010 0.000 0.808 48 A HN 0.816 nan 8.150 nan 0.000 0.449 49 I N -0.027 120.684 120.570 0.235 0.000 2.447 49 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 49 I C -0.718 175.615 176.117 0.360 0.000 1.023 49 I CA -0.367 61.143 61.300 0.350 0.000 1.083 49 I CB 1.787 39.943 38.000 0.260 0.000 1.245 49 I HN 0.305 nan 8.210 nan 0.000 0.434 50 Q N 4.001 124.080 119.800 0.466 0.000 2.605 50 Q HA 0.830 5.170 4.340 -0.000 0.000 0.296 50 Q C -1.108 175.024 176.000 0.220 0.000 1.056 50 Q CA -1.109 54.862 55.803 0.281 0.000 0.778 50 Q CB 2.851 31.698 28.738 0.182 0.000 1.497 50 Q HN 0.711 nan 8.270 nan 0.000 0.443 51 A N 1.185 124.071 122.820 0.109 0.000 2.318 51 A HA 0.544 4.864 4.320 -0.000 0.000 0.317 51 A C -0.831 176.768 177.584 0.024 0.000 1.159 51 A CA -0.521 51.558 52.037 0.069 0.000 0.799 51 A CB 0.893 19.921 19.000 0.047 0.000 1.194 51 A HN 0.545 nan 8.150 nan 0.000 0.479 52 K N 1.236 121.649 120.400 0.022 0.000 2.180 52 K HA 0.217 4.537 4.320 -0.000 0.000 0.251 52 K C -0.512 176.079 176.600 -0.016 0.000 1.014 52 K CA -0.002 56.275 56.287 -0.016 0.000 0.913 52 K CB 0.395 32.896 32.500 0.001 0.000 1.008 52 K HN 0.705 nan 8.250 nan 0.000 0.490 53 D N 2.185 122.568 120.400 -0.028 0.000 2.256 53 D HA 0.060 4.700 4.640 -0.000 0.000 0.250 53 D C -0.484 175.808 176.300 -0.014 0.000 1.093 53 D CA -0.163 53.825 54.000 -0.021 0.000 0.882 53 D CB 1.043 41.826 40.800 -0.027 0.000 1.185 53 D HN 0.376 nan 8.370 nan 0.000 0.437 54 K N 0.823 121.218 120.400 -0.009 0.000 2.249 54 K HA 0.288 4.608 4.320 -0.000 0.000 0.280 54 K C 0.241 176.837 176.600 -0.008 0.000 1.033 54 K CA -0.764 55.519 56.287 -0.007 0.000 0.946 54 K CB 1.392 33.890 32.500 -0.004 0.000 1.005 54 K HN 0.274 nan 8.250 nan 0.000 0.469 55 K N 0.577 120.973 120.400 -0.007 0.000 2.098 55 K HA 0.504 4.824 4.320 -0.000 0.000 0.244 55 K C -0.331 176.266 176.600 -0.005 0.000 1.014 55 K CA -0.905 55.378 56.287 -0.007 0.000 0.917 55 K CB 1.303 33.799 32.500 -0.006 0.000 1.072 55 K HN 0.719 nan 8.250 nan 0.000 0.477 56 G N 0.929 109.726 108.800 -0.005 0.000 2.638 56 G HA2 0.247 4.207 3.960 -0.000 0.000 0.302 56 G HA3 0.247 4.207 3.960 -0.000 0.000 0.302 56 G C -1.385 173.513 174.900 -0.003 0.000 1.365 56 G CA -0.993 44.105 45.100 -0.003 0.000 0.987 56 G HN 0.574 nan 8.290 nan 0.000 0.495 57 N N 0.726 119.425 118.700 -0.002 0.000 2.483 57 N HA 0.220 4.960 4.740 -0.000 0.000 0.264 57 N C 0.511 176.020 175.510 -0.002 0.000 1.197 57 N CA 0.146 53.195 53.050 -0.002 0.000 0.927 57 N CB 1.057 39.543 38.487 -0.001 0.000 1.065 57 N HN 0.334 nan 8.380 nan 0.000 0.461 58 S N 1.709 117.408 115.700 -0.002 0.000 2.549 58 S HA 0.134 4.604 4.470 -0.000 0.000 0.283 58 S C 1.206 175.806 174.600 -0.000 0.000 1.320 58 S CA -0.259 57.940 58.200 -0.001 0.000 1.058 58 S CB 0.822 64.021 63.200 -0.001 0.000 0.882 58 S HN 0.415 nan 8.310 nan 0.000 0.498 59 R N 1.724 122.224 120.500 -0.000 0.000 2.468 59 R HA 0.147 4.487 4.340 -0.000 0.000 0.280 59 R C 1.998 178.299 176.300 0.001 0.000 0.963 59 R CA -0.029 56.072 56.100 0.001 0.000 1.083 59 R CB 0.051 30.351 30.300 0.001 0.000 1.200 59 R HN 0.789 nan 8.270 nan 0.000 0.541 60 G N 1.628 110.429 108.800 0.001 0.000 2.480 60 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 60 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 60 G C 1.390 176.291 174.900 0.003 0.000 1.200 60 G CA 0.401 45.502 45.100 0.002 0.000 0.782 60 G HN 0.251 nan 8.290 nan 0.000 0.554 61 R N 0.703 121.205 120.500 0.003 0.000 2.120 61 R HA 0.091 4.431 4.340 -0.000 0.000 0.234 61 R C 2.931 179.235 176.300 0.006 0.000 1.123 61 R CA 0.964 57.067 56.100 0.004 0.000 0.975 61 R CB -0.370 29.933 30.300 0.004 0.000 0.866 61 R HN 0.356 nan 8.270 nan 0.000 0.446 62 A N 1.636 124.459 122.820 0.004 0.000 1.877 62 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 62 A C 2.119 179.706 177.584 0.005 0.000 1.186 62 A CA 1.191 53.231 52.037 0.005 0.000 0.620 62 A CB -0.333 18.669 19.000 0.003 0.000 0.822 62 A HN 0.206 nan 8.150 nan 0.000 0.443 63 R N -0.340 120.163 120.500 0.004 0.000 2.096 63 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 63 R C 2.158 178.462 176.300 0.007 0.000 1.127 63 R CA 1.515 57.617 56.100 0.004 0.000 0.968 63 R CB -0.303 29.999 30.300 0.003 0.000 0.861 63 R HN 0.677 nan 8.270 nan 0.000 0.440 64 E N 0.256 120.461 120.200 0.008 0.000 2.051 64 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 64 E C 2.114 178.724 176.600 0.016 0.000 0.991 64 E CA 0.960 57.368 56.400 0.012 0.000 0.799 64 E CB -0.085 29.622 29.700 0.012 0.000 0.748 64 E HN 0.228 nan 8.360 nan 0.000 0.449 65 R N 1.110 121.619 120.500 0.015 0.000 2.083 65 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 65 R C 2.274 178.584 176.300 0.017 0.000 1.137 65 R CA 1.811 57.922 56.100 0.019 0.000 0.951 65 R CB -0.088 30.221 30.300 0.015 0.000 0.851 65 R HN 0.184 nan 8.270 nan 0.000 0.434 66 Q N 0.071 119.878 119.800 0.010 0.000 2.152 66 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 66 Q C 2.076 178.078 176.000 0.003 0.000 0.985 66 Q CA 2.075 57.882 55.803 0.006 0.000 0.863 66 Q CB 0.021 28.761 28.738 0.003 0.000 0.904 66 Q HN 0.369 nan 8.270 nan 0.000 0.422 67 K N 0.182 120.586 120.400 0.006 0.000 2.025 67 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 67 K C 2.059 178.660 176.600 0.002 0.000 1.049 67 K CA 0.805 57.093 56.287 0.002 0.000 0.933 67 K CB 0.060 32.565 32.500 0.008 0.000 0.714 67 K HN 0.015 nan 8.250 nan 0.000 0.438 68 K N 1.029 121.445 120.400 0.026 0.000 2.020 68 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 68 K C 2.115 178.723 176.600 0.014 0.000 1.050 68 K CA 1.502 57.824 56.287 0.057 0.000 0.929 68 K CB -0.328 32.230 32.500 0.097 0.000 0.714 68 K HN 0.187 nan 8.250 nan 0.000 0.443 69 R N 0.372 120.881 120.500 0.016 0.000 2.120 69 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 69 R C 2.334 178.616 176.300 -0.031 0.000 1.123 69 R CA 1.049 57.150 56.100 0.001 0.000 0.975 69 R CB -0.325 29.982 30.300 0.011 0.000 0.866 69 R HN 0.206 nan 8.270 nan 0.000 0.446 70 A N 1.458 124.258 122.820 -0.033 0.000 1.968 70 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 70 A C 2.012 179.552 177.584 -0.073 0.000 1.169 70 A CA 1.303 53.316 52.037 -0.040 0.000 0.638 70 A CB -0.140 18.843 19.000 -0.028 0.000 0.812 70 A HN 0.114 nan 8.150 nan 0.000 0.446 71 K N -0.860 119.472 120.400 -0.112 0.000 2.459 71 K HA 0.190 4.510 4.320 -0.000 0.000 0.193 71 K C 0.946 177.354 176.600 -0.319 0.000 1.030 71 K CA 1.185 57.353 56.287 -0.198 0.000 1.026 71 K CB -0.298 32.070 32.500 -0.219 0.000 0.809 71 K HN 0.805 nan 8.250 nan 0.000 0.504 72 G N -0.012 108.653 108.800 -0.225 0.000 2.176 72 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 72 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 72 G C -0.374 174.463 174.900 -0.105 0.000 0.986 72 G CA 0.148 45.143 45.100 -0.174 0.000 0.643 72 G HN 0.417 nan 8.290 nan 0.000 0.522 73 H N -0.112 118.960 119.070 0.002 0.000 2.523 73 H HA 0.579 5.135 4.556 -0.000 0.000 0.345 73 H C 1.221 176.550 175.328 0.002 0.000 1.261 73 H CA 0.353 56.402 56.048 0.002 0.000 1.343 73 H CB 0.402 30.165 29.762 0.002 0.000 1.650 73 H HN 0.388 nan 8.280 nan 0.000 0.591 74 Q N -0.238 119.651 119.800 0.149 0.000 2.468 74 Q HA -0.198 4.142 4.340 -0.000 0.000 0.289 74 Q C -0.405 175.626 176.000 0.051 0.000 1.299 74 Q CA 0.713 56.559 55.803 0.071 0.000 0.838 74 Q CB -1.130 27.644 28.738 0.061 0.000 1.195 74 Q HN 0.561 nan 8.270 nan 0.000 0.456 75 K N -0.611 119.820 120.400 0.053 0.000 2.895 75 K HA 0.230 4.550 4.320 -0.000 0.000 0.200 75 K C 0.512 177.131 176.600 0.031 0.000 1.133 75 K CA 0.196 56.504 56.287 0.035 0.000 1.060 75 K CB 1.200 33.719 32.500 0.031 0.000 0.735 75 K HN 0.275 nan 8.250 nan 0.000 0.451 76 G N 0.183 109.001 108.800 0.029 0.000 2.616 76 G HA2 0.288 4.248 3.960 -0.000 0.000 0.268 76 G HA3 0.288 4.248 3.960 -0.000 0.000 0.268 76 G C 1.122 176.031 174.900 0.016 0.000 1.213 76 G CA 0.043 45.157 45.100 0.022 0.000 0.926 76 G HN 0.157 nan 8.290 nan 0.000 0.523 77 A N -0.357 122.471 122.820 0.013 0.000 1.997 77 A HA -0.035 4.285 4.320 -0.000 0.000 0.221 77 A C 2.466 180.055 177.584 0.008 0.000 1.172 77 A CA 2.417 54.460 52.037 0.010 0.000 0.645 77 A CB -0.845 18.159 19.000 0.008 0.000 0.813 77 A HN 1.169 nan 8.150 nan 0.000 0.454 78 G N -1.989 106.815 108.800 0.007 0.000 2.744 78 G HA2 0.136 4.096 3.960 -0.000 0.000 0.211 78 G HA3 0.136 4.096 3.960 -0.000 0.000 0.211 78 G C 1.307 176.212 174.900 0.007 0.000 1.143 78 G CA 1.007 46.110 45.100 0.006 0.000 0.788 78 G HN 0.488 nan 8.290 nan 0.000 0.534 79 S N -0.511 115.195 115.700 0.010 0.000 2.523 79 S HA 0.230 4.700 4.470 -0.000 0.000 0.217 79 S C 1.002 175.608 174.600 0.010 0.000 0.996 79 S CA -0.490 57.717 58.200 0.011 0.000 0.921 79 S CB 0.507 63.716 63.200 0.015 0.000 0.829 79 S HN 0.323 nan 8.310 nan 0.000 0.495 80 R N 1.049 121.555 120.500 0.010 0.000 2.410 80 R HA 0.394 4.734 4.340 -0.000 0.000 0.288 80 R C 0.520 176.824 176.300 0.007 0.000 1.051 80 R CA -0.169 55.937 56.100 0.009 0.000 1.021 80 R CB 0.612 30.917 30.300 0.009 0.000 1.032 80 R HN -0.112 nan 8.270 nan 0.000 0.481 81 K N 0.532 120.936 120.400 0.006 0.000 2.443 81 K HA 0.203 4.523 4.320 -0.000 0.000 0.200 81 K C 0.496 177.099 176.600 0.005 0.000 1.278 81 K CA 0.414 56.703 56.287 0.005 0.000 0.925 81 K CB 0.862 33.364 32.500 0.005 0.000 1.225 81 K HN 0.700 nan 8.250 nan 0.000 0.514 82 G N 0.625 109.428 108.800 0.005 0.000 2.477 82 G HA2 0.318 4.278 3.960 -0.000 0.000 0.304 82 G HA3 0.318 4.278 3.960 -0.000 0.000 0.304 82 G C -0.878 174.025 174.900 0.005 0.000 1.175 82 G CA -0.356 44.747 45.100 0.005 0.000 0.907 82 G HN 0.023 nan 8.290 nan 0.000 0.509 83 K N -0.075 120.328 120.400 0.004 0.000 2.276 83 K HA 0.420 4.740 4.320 -0.000 0.000 0.259 83 K C 1.513 178.116 176.600 0.005 0.000 1.001 83 K CA 0.552 56.841 56.287 0.004 0.000 0.927 83 K CB 0.883 33.384 32.500 0.002 0.000 0.969 83 K HN 0.389 nan 8.250 nan 0.000 0.490 84 A N 2.574 125.397 122.820 0.005 0.000 1.892 84 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 84 A C 2.031 179.620 177.584 0.008 0.000 1.188 84 A CA 2.318 54.359 52.037 0.007 0.000 0.631 84 A CB -1.463 17.541 19.000 0.006 0.000 0.822 84 A HN 0.884 nan 8.150 nan 0.000 0.447 85 G N -1.197 107.606 108.800 0.006 0.000 2.470 85 G HA2 0.084 4.044 3.960 -0.000 0.000 0.220 85 G HA3 0.084 4.044 3.960 -0.000 0.000 0.220 85 G C 1.539 176.444 174.900 0.009 0.000 1.121 85 G CA 1.304 46.408 45.100 0.008 0.000 0.766 85 G HN 0.824 nan 8.290 nan 0.000 0.553 86 A N 0.724 123.548 122.820 0.007 0.000 1.930 86 A HA 0.164 4.484 4.320 -0.000 0.000 0.215 86 A C 2.414 180.003 177.584 0.009 0.000 1.176 86 A CA 1.064 53.105 52.037 0.007 0.000 0.632 86 A CB -0.206 18.797 19.000 0.006 0.000 0.819 86 A HN 0.322 nan 8.150 nan 0.000 0.445 87 R N -1.119 119.387 120.500 0.009 0.000 2.115 87 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 87 R C 0.831 177.138 176.300 0.011 0.000 1.100 87 R CA 1.170 57.276 56.100 0.009 0.000 0.980 87 R CB 0.039 30.345 30.300 0.009 0.000 0.875 87 R HN 0.614 nan 8.270 nan 0.000 0.445 88 Q N 0.788 120.596 119.800 0.013 0.000 2.269 88 Q HA 0.119 4.459 4.340 -0.000 0.000 0.263 88 Q C -1.500 174.512 176.000 0.021 0.000 0.983 88 Q CA -0.490 55.323 55.803 0.017 0.000 0.777 88 Q CB 1.341 30.090 28.738 0.019 0.000 1.273 88 Q HN 0.011 nan 8.270 nan 0.000 0.440 89 N N 2.157 120.871 118.700 0.024 0.000 2.427 89 N HA -0.043 4.697 4.740 -0.000 0.000 0.269 89 N C 0.842 176.377 175.510 0.042 0.000 1.235 89 N CA 0.719 53.786 53.050 0.028 0.000 0.934 89 N CB 1.109 39.613 38.487 0.028 0.000 1.121 89 N HN 0.801 nan 8.380 nan 0.000 0.480 90 S N 4.056 119.779 115.700 0.039 0.000 2.400 90 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 90 S C 1.663 176.320 174.600 0.095 0.000 1.025 90 S CA 0.784 59.017 58.200 0.055 0.000 0.993 90 S CB -0.038 63.179 63.200 0.028 0.000 0.808 90 S HN 0.595 nan 8.310 nan 0.000 0.478 91 K N 1.146 121.596 120.400 0.082 0.000 2.062 91 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 91 K C 2.266 178.970 176.600 0.173 0.000 1.051 91 K CA 1.448 57.812 56.287 0.129 0.000 0.941 91 K CB -0.351 32.196 32.500 0.078 0.000 0.719 91 K HN 0.595 nan 8.250 nan 0.000 0.440 92 E N 0.531 120.793 120.200 0.103 0.000 2.110 92 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 92 E C 1.556 178.198 176.600 0.071 0.000 0.988 92 E CA 1.576 58.021 56.400 0.074 0.000 0.804 92 E CB -0.016 29.711 29.700 0.045 0.000 0.745 92 E HN 0.264 nan 8.360 nan 0.000 0.458 93 D N -0.185 120.268 120.400 0.088 0.000 2.117 93 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 93 D C 1.583 177.944 176.300 0.102 0.000 0.982 93 D CA 1.127 55.173 54.000 0.077 0.000 0.828 93 D CB -0.290 40.558 40.800 0.081 0.000 0.967 93 D HN 0.391 nan 8.370 nan 0.000 0.464 94 W N 1.611 122.904 121.300 -0.012 0.000 2.363 94 W HA -0.140 4.520 4.660 -0.000 0.000 0.296 94 W C 1.372 177.881 176.519 -0.017 0.000 1.212 94 W CA 1.193 58.528 57.345 -0.018 0.000 1.260 94 W CB -0.117 29.329 29.460 -0.023 0.000 1.131 94 W HN 0.069 nan 8.180 nan 0.000 0.530 95 E N 0.341 120.449 120.200 -0.153 0.000 2.106 95 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 95 E C 2.386 178.833 176.600 -0.255 0.000 0.984 95 E CA 1.576 57.817 56.400 -0.264 0.000 0.806 95 E CB -0.498 29.176 29.700 -0.043 0.000 0.750 95 E HN 0.077 nan 8.360 nan 0.000 0.458 96 S N 0.634 116.246 115.700 -0.147 0.000 2.343 96 S HA -0.168 4.302 4.470 -0.000 0.000 0.219 96 S C 1.989 176.490 174.600 -0.165 0.000 1.033 96 S CA 1.156 59.288 58.200 -0.114 0.000 1.014 96 S CB -0.013 63.154 63.200 -0.055 0.000 0.915 96 S HN 0.139 nan 8.310 nan 0.000 0.435 97 R N 0.220 120.609 120.500 -0.185 0.000 2.080 97 R HA -0.018 4.322 4.340 -0.000 0.000 0.236 97 R C 2.262 178.368 176.300 -0.324 0.000 1.137 97 R CA 1.546 57.530 56.100 -0.195 0.000 0.943 97 R CB -0.522 29.707 30.300 -0.117 0.000 0.846 97 R HN 0.380 nan 8.270 nan 0.000 0.431 98 I N 1.190 121.378 120.570 -0.636 0.000 2.493 98 I HA -0.206 3.964 4.170 -0.000 0.000 0.254 98 I C 1.992 177.866 176.117 -0.405 0.000 1.160 98 I CA 1.366 62.233 61.300 -0.721 0.000 1.445 98 I CB -0.397 36.757 38.000 -1.409 0.000 1.086 98 I HN 0.160 nan 8.210 nan 0.000 0.433 99 R N 0.056 120.366 120.500 -0.316 0.000 2.090 99 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 99 R C 2.303 178.535 176.300 -0.113 0.000 1.110 99 R CA 1.290 57.286 56.100 -0.172 0.000 0.973 99 R CB -0.259 29.963 30.300 -0.130 0.000 0.869 99 R HN 0.338 nan 8.270 nan 0.000 0.440 100 A N 1.058 123.806 122.820 -0.119 0.000 1.902 100 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 100 A C 2.008 179.554 177.584 -0.064 0.000 1.181 100 A CA 1.246 53.238 52.037 -0.075 0.000 0.623 100 A CB -0.369 18.590 19.000 -0.070 0.000 0.818 100 A HN 0.313 nan 8.150 nan 0.000 0.443 101 Q N -0.896 118.848 119.800 -0.093 0.000 2.119 101 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 101 Q C 2.340 178.317 176.000 -0.039 0.000 0.972 101 Q CA 1.394 57.154 55.803 -0.071 0.000 0.847 101 Q CB -0.119 28.576 28.738 -0.071 0.000 0.903 101 Q HN 0.616 nan 8.270 nan 0.000 0.433 102 R N -0.489 119.981 120.500 -0.049 0.000 2.090 102 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 102 R C 2.256 178.630 176.300 0.123 0.000 1.110 102 R CA 1.461 57.594 56.100 0.056 0.000 0.973 102 R CB -0.091 30.236 30.300 0.045 0.000 0.869 102 R HN 0.175 nan 8.270 nan 0.000 0.440 103 T N 1.042 115.629 114.554 0.055 0.000 2.777 103 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 103 T C 1.636 176.371 174.700 0.059 0.000 1.040 103 T CA 1.348 63.481 62.100 0.055 0.000 1.141 103 T CB -0.078 68.800 68.868 0.017 0.000 0.868 103 T HN 0.061 nan 8.240 nan 0.000 0.444 104 K N 1.588 122.010 120.400 0.037 0.000 1.991 104 K HA -0.001 4.319 4.320 -0.000 0.000 0.212 104 K C 2.074 178.717 176.600 0.071 0.000 1.049 104 K CA 1.475 57.779 56.287 0.029 0.000 0.932 104 K CB -0.950 31.547 32.500 -0.005 0.000 0.717 104 K HN 0.295 nan 8.250 nan 0.000 0.441 105 L N 0.233 121.527 121.223 0.118 0.000 2.079 105 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 105 L C 2.781 179.844 176.870 0.321 0.000 1.081 105 L CA 1.658 56.639 54.840 0.236 0.000 0.752 105 L CB -0.464 41.755 42.059 0.266 0.000 0.896 105 L HN 0.297 nan 8.230 nan 0.000 0.433 106 R N 0.485 121.145 120.500 0.268 0.000 2.096 106 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 106 R C 2.085 178.397 176.300 0.020 0.000 1.127 106 R CA 1.539 57.718 56.100 0.133 0.000 0.968 106 R CB 0.006 30.377 30.300 0.118 0.000 0.861 106 R HN 0.465 nan 8.270 nan 0.000 0.440 107 E N 0.323 120.546 120.200 0.037 0.000 2.072 107 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 107 E C 2.057 178.658 176.600 0.002 0.000 0.982 107 E CA 0.977 57.382 56.400 0.008 0.000 0.803 107 E CB -0.045 29.661 29.700 0.011 0.000 0.755 107 E HN 0.348 nan 8.360 nan 0.000 0.453 108 L N 0.805 122.044 121.223 0.026 0.000 2.191 108 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 108 L C 2.706 179.579 176.870 0.005 0.000 1.103 108 L CA 0.893 55.747 54.840 0.024 0.000 0.769 108 L CB -0.363 41.725 42.059 0.049 0.000 0.908 108 L HN 0.095 nan 8.230 nan 0.000 0.438 109 R N 0.248 120.731 120.500 -0.028 0.000 2.062 109 R HA -0.120 4.220 4.340 -0.000 0.000 0.226 109 R C 1.798 178.031 176.300 -0.112 0.000 1.125 109 R CA 1.446 57.477 56.100 -0.114 0.000 0.966 109 R CB 0.032 30.111 30.300 -0.368 0.000 0.861 109 R HN 0.309 nan 8.270 nan 0.000 0.433 110 D N 0.495 120.832 120.400 -0.104 0.000 2.117 110 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 110 D C 1.593 177.863 176.300 -0.050 0.000 0.982 110 D CA 1.087 55.039 54.000 -0.080 0.000 0.828 110 D CB -0.269 40.490 40.800 -0.067 0.000 0.967 110 D HN 0.447 nan 8.370 nan 0.000 0.464 111 E N 0.309 120.487 120.200 -0.037 0.000 2.267 111 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 111 E C 1.255 177.842 176.600 -0.022 0.000 0.998 111 E CA 1.293 57.679 56.400 -0.023 0.000 0.830 111 E CB -0.010 29.682 29.700 -0.015 0.000 0.751 111 E HN 0.335 nan 8.360 nan 0.000 0.491 112 G N -0.880 107.905 108.800 -0.026 0.000 2.232 112 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.226 112 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.226 112 G C 1.095 175.989 174.900 -0.010 0.000 0.996 112 G CA 0.540 45.628 45.100 -0.021 0.000 0.626 112 G HN 0.334 nan 8.290 nan 0.000 0.509 113 T N 0.787 115.339 114.554 -0.004 0.000 2.849 113 T HA 0.130 4.480 4.350 -0.000 0.000 0.270 113 T C 1.002 175.711 174.700 0.016 0.000 1.066 113 T CA 1.346 63.449 62.100 0.005 0.000 1.130 113 T CB -0.034 68.837 68.868 0.006 0.000 0.864 113 T HN 0.418 nan 8.240 nan 0.000 0.481 114 L N 1.231 122.469 121.223 0.024 0.000 2.365 114 L HA 0.437 4.777 4.340 -0.000 0.000 0.273 114 L C 0.228 177.122 176.870 0.039 0.000 1.000 114 L CA -0.981 53.890 54.840 0.052 0.000 0.819 114 L CB 2.053 44.177 42.059 0.108 0.000 1.284 114 L HN 0.040 nan 8.230 nan 0.000 0.418 115 S N -0.316 115.414 115.700 0.050 0.000 2.601 115 S HA 0.109 4.579 4.470 -0.000 0.000 0.271 115 S C 1.145 175.786 174.600 0.069 0.000 1.305 115 S CA -0.169 58.053 58.200 0.037 0.000 1.022 115 S CB 1.505 64.726 63.200 0.035 0.000 0.940 115 S HN 0.733 nan 8.310 nan 0.000 0.525 116 S N 1.270 116.991 115.700 0.034 0.000 2.488 116 S HA -0.165 4.305 4.470 -0.000 0.000 0.246 116 S C 1.694 176.381 174.600 0.146 0.000 0.992 116 S CA 1.052 59.289 58.200 0.062 0.000 0.963 116 S CB -1.039 62.161 63.200 -0.000 0.000 0.754 116 S HN 1.044 nan 8.310 nan 0.000 0.519 117 S N 1.292 117.057 115.700 0.108 0.000 2.441 117 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 117 S C 1.922 176.592 174.600 0.117 0.000 1.043 117 S CA 0.079 58.339 58.200 0.100 0.000 0.948 117 S CB -0.460 62.780 63.200 0.066 0.000 0.810 117 S HN 0.625 nan 8.310 nan 0.000 0.504 118 Q N 0.082 119.957 119.800 0.125 0.000 2.049 118 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 118 Q C 1.986 178.085 176.000 0.165 0.000 0.971 118 Q CA 1.549 57.428 55.803 0.127 0.000 0.833 118 Q CB -0.580 28.222 28.738 0.106 0.000 0.896 118 Q HN 0.718 nan 8.270 nan 0.000 0.434 119 Y N 2.079 122.415 120.300 0.060 0.000 2.053 119 Y HA -0.360 4.190 4.550 -0.000 0.000 0.277 119 Y C 2.514 178.478 175.900 0.107 0.000 1.159 119 Y CA 2.154 60.297 58.100 0.072 0.000 1.125 119 Y CB -0.191 38.286 38.460 0.028 0.000 0.969 119 Y HN -0.085 nan 8.280 nan 0.000 0.492 120 R N 1.150 121.695 120.500 0.075 0.000 2.096 120 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 120 R C 2.228 178.535 176.300 0.010 0.000 1.139 120 R CA 2.239 58.322 56.100 -0.028 0.000 0.952 120 R CB -1.216 29.134 30.300 0.085 0.000 0.854 120 R HN 0.658 nan 8.270 nan 0.000 0.436 121 D N -0.464 119.975 120.400 0.065 0.000 2.117 121 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 121 D C 1.828 178.199 176.300 0.118 0.000 0.987 121 D CA 1.384 55.439 54.000 0.093 0.000 0.829 121 D CB 0.117 40.984 40.800 0.113 0.000 0.961 121 D HN 0.322 nan 8.370 nan 0.000 0.460 122 L N -0.382 120.913 121.223 0.120 0.000 2.095 122 L HA -0.129 4.211 4.340 -0.000 0.000 0.204 122 L C 2.577 179.539 176.870 0.154 0.000 1.080 122 L CA 0.637 55.584 54.840 0.180 0.000 0.759 122 L CB -0.620 41.512 42.059 0.121 0.000 0.914 122 L HN 0.089 nan 8.230 nan 0.000 0.439 123 Y N 1.379 121.572 120.300 -0.179 0.000 2.097 123 Y HA -0.341 4.209 4.550 -0.000 0.000 0.282 123 Y C 2.299 178.153 175.900 -0.076 0.000 1.152 123 Y CA 2.022 59.985 58.100 -0.229 0.000 1.136 123 Y CB -0.149 37.986 38.460 -0.540 0.000 0.975 123 Y HN 0.203 nan 8.280 nan 0.000 0.498 124 D N 0.049 120.544 120.400 0.158 0.000 2.123 124 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 124 D C 2.025 178.318 176.300 -0.012 0.000 0.992 124 D CA 1.677 55.728 54.000 0.084 0.000 0.833 124 D CB -0.220 40.634 40.800 0.090 0.000 0.954 124 D HN 0.404 nan 8.370 nan 0.000 0.455 125 K N 0.291 120.687 120.400 -0.007 0.000 2.097 125 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 125 K C 2.108 178.556 176.600 -0.254 0.000 1.050 125 K CA 0.976 57.178 56.287 -0.141 0.000 0.938 125 K CB -0.033 32.372 32.500 -0.157 0.000 0.718 125 K HN 0.037 nan 8.250 nan 0.000 0.442 126 A N 1.184 123.983 122.820 -0.036 0.000 1.877 126 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 126 A C 2.405 179.968 177.584 -0.035 0.000 1.186 126 A CA 1.914 53.962 52.037 0.018 0.000 0.620 126 A CB -1.201 17.878 19.000 0.131 0.000 0.822 126 A HN 0.420 nan 8.150 nan 0.000 0.443 127 G N -0.932 107.807 108.800 -0.102 0.000 2.470 127 G HA2 0.105 4.065 3.960 -0.000 0.000 0.220 127 G HA3 0.105 4.065 3.960 -0.000 0.000 0.220 127 G C 1.233 176.180 174.900 0.077 0.000 1.121 127 G CA 1.076 46.186 45.100 0.017 0.000 0.766 127 G HN 0.768 nan 8.290 nan 0.000 0.553 128 G N -0.482 108.298 108.800 -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 1.112 175.947 174.900 -0.107 0.000 1.165 128 G CA 0.418 45.470 45.100 -0.079 0.000 0.776 128 G HN 1.287 nan 8.290 nan 0.000 0.541 129 G N 0.415 109.193 108.800 -0.036 0.000 2.256 129 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.272 129 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.272 129 G C 0.750 175.524 174.900 -0.210 0.000 1.076 129 G CA 0.364 45.452 45.100 -0.019 0.000 0.882 129 G HN 0.375 nan 8.290 nan 0.000 0.497 130 E N -1.081 118.813 120.200 -0.510 0.000 2.385 130 E HA 0.150 4.500 4.350 -0.000 0.000 0.194 130 E C 0.624 176.732 176.600 -0.820 0.000 1.013 130 E CA 0.588 56.516 56.400 -0.787 0.000 0.866 130 E CB 0.149 29.134 29.700 -1.191 0.000 0.832 130 E HN 0.659 nan 8.360 nan 0.000 0.500 131 F N 0.668 120.575 119.950 -0.073 0.000 2.467 131 F HA 0.281 4.808 4.527 -0.000 0.000 0.336 131 F C 1.162 176.955 175.800 -0.012 0.000 1.123 131 F CA -1.035 56.929 58.000 -0.060 0.000 0.964 131 F CB 1.436 40.388 39.000 -0.080 0.000 1.136 131 F HN -0.307 nan 8.300 nan 0.000 0.447 132 D N 0.752 121.247 120.400 0.159 0.000 2.224 132 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 132 D C 0.656 177.010 176.300 0.090 0.000 0.965 132 D CA 1.062 55.124 54.000 0.103 0.000 0.852 132 D CB 0.270 41.115 40.800 0.075 0.000 0.947 132 D HN 0.512 nan 8.370 nan 0.000 0.494 133 S N -2.177 113.581 115.700 0.096 0.000 2.661 133 S HA 0.253 4.723 4.470 -0.000 0.000 0.268 133 S C 0.715 175.330 174.600 0.026 0.000 1.162 133 S CA -0.718 57.510 58.200 0.047 0.000 0.817 133 S CB 1.347 64.566 63.200 0.031 0.000 1.141 133 S HN -0.204 nan 8.310 nan 0.000 0.477 134 V N 1.484 121.393 119.914 -0.008 0.000 2.261 134 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 134 V C 3.103 179.175 176.094 -0.037 0.000 1.047 134 V CA 2.720 64.998 62.300 -0.036 0.000 1.015 134 V CB -1.660 30.144 31.823 -0.032 0.000 0.642 134 V HN 1.041 nan 8.190 nan 0.000 0.446 135 A N -0.053 122.759 122.820 -0.013 0.000 1.884 135 A HA -0.377 3.943 4.320 -0.000 0.000 0.219 135 A C 2.030 179.616 177.584 0.004 0.000 1.197 135 A CA 2.614 54.649 52.037 -0.004 0.000 0.637 135 A CB -0.951 18.053 19.000 0.007 0.000 0.827 135 A HN 0.598 nan 8.150 nan 0.000 0.450 136 D N -1.130 119.286 120.400 0.026 0.000 2.182 136 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 136 D C 1.753 178.072 176.300 0.031 0.000 0.986 136 D CA 1.263 55.303 54.000 0.067 0.000 0.847 136 D CB -0.115 40.755 40.800 0.115 0.000 0.942 136 D HN 0.328 nan 8.370 nan 0.000 0.467 137 L N 0.795 121.953 121.223 -0.107 0.000 2.023 137 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 137 L C 1.876 178.623 176.870 -0.205 0.000 1.073 137 L CA 1.736 56.319 54.840 -0.429 0.000 0.745 137 L CB -0.633 41.118 42.059 -0.513 0.000 0.900 137 L HN 0.007 nan 8.230 nan 0.000 0.435 138 E N -0.500 119.635 120.200 -0.109 0.000 2.097 138 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 138 E C 2.296 178.885 176.600 -0.019 0.000 1.000 138 E CA 1.563 57.930 56.400 -0.055 0.000 0.804 138 E CB -0.170 29.509 29.700 -0.035 0.000 0.740 138 E HN 0.474 nan 8.360 nan 0.000 0.454 139 R N -0.159 120.346 120.500 0.009 0.000 2.083 139 R HA -0.190 4.149 4.340 -0.000 0.000 0.237 139 R C 2.399 178.734 176.300 0.058 0.000 1.137 139 R CA 1.639 57.759 56.100 0.034 0.000 0.951 139 R CB -0.534 29.800 30.300 0.056 0.000 0.851 139 R HN 0.291 nan 8.270 nan 0.000 0.434 140 Y N 1.504 121.786 120.300 -0.030 0.000 2.207 140 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 140 Y C 1.979 177.865 175.900 -0.023 0.000 1.156 140 Y CA 1.361 59.463 58.100 0.004 0.000 1.182 140 Y CB -0.194 38.299 38.460 0.054 0.000 0.979 140 Y HN -0.009 nan 8.280 nan 0.000 0.521 141 I N 0.225 120.787 120.570 -0.012 0.000 2.264 141 I HA -0.287 3.882 4.170 -0.000 0.000 0.248 141 I C 0.654 176.699 176.117 -0.121 0.000 1.111 141 I CA 1.504 62.758 61.300 -0.076 0.000 1.382 141 I CB -0.426 37.557 38.000 -0.029 0.000 1.060 141 I HN 0.185 nan 8.210 nan 0.000 0.418 142 D N 2.264 122.611 120.400 -0.089 0.000 2.856 142 D HA 0.359 4.999 4.640 -0.000 0.000 0.242 142 D C 0.709 176.946 176.300 -0.105 0.000 1.226 142 D CA 0.592 54.547 54.000 -0.076 0.000 0.855 142 D CB -0.429 40.346 40.800 -0.043 0.000 1.065 142 D HN 0.341 nan 8.370 nan 0.000 0.462 143 A N 0.000 122.710 122.820 -0.184 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 -0.205 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