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 1q86_1_Q 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 0.000 174.701 174.700 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 1.870 122.275 120.400 0.007 0.000 2.402 2 D HA 0.368 5.008 4.640 -0.000 0.000 0.252 2 D C 0.414 176.735 176.300 0.034 0.000 1.294 2 D CA -0.799 53.211 54.000 0.017 0.000 0.948 2 D CB 0.709 41.517 40.800 0.012 0.000 1.202 2 D HN 0.602 nan 8.370 nan 0.000 0.561 3 L N 2.354 123.617 121.223 0.065 0.000 2.629 3 L HA 0.091 4.431 4.340 -0.000 0.000 0.230 3 L C 1.954 178.926 176.870 0.170 0.000 1.151 3 L CA -0.006 54.914 54.840 0.133 0.000 0.924 3 L CB -0.222 41.975 42.059 0.229 0.000 1.137 3 L HN 0.276 nan 8.230 nan 0.000 0.457 4 S N 0.239 115.988 115.700 0.082 0.000 2.399 4 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 4 S C 2.218 176.855 174.600 0.062 0.000 1.022 4 S CA 0.835 59.066 58.200 0.052 0.000 0.983 4 S CB -0.162 63.049 63.200 0.019 0.000 0.803 4 S HN 0.425 nan 8.310 nan 0.000 0.480 5 A N 1.953 124.811 122.820 0.063 0.000 1.858 5 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 5 A C 2.327 179.961 177.584 0.084 0.000 1.190 5 A CA 1.731 53.801 52.037 0.054 0.000 0.617 5 A CB -0.948 18.074 19.000 0.036 0.000 0.827 5 A HN 0.495 nan 8.150 nan 0.000 0.443 6 Q N 0.020 119.894 119.800 0.122 0.000 2.061 6 Q HA -0.148 4.191 4.340 -0.000 0.000 0.204 6 Q C 2.092 178.279 176.000 0.311 0.000 0.984 6 Q CA 1.669 57.577 55.803 0.176 0.000 0.846 6 Q CB -0.215 28.590 28.738 0.113 0.000 0.902 6 Q HN 0.417 nan 8.270 nan 0.000 0.421 7 K N 0.445 121.043 120.400 0.330 0.000 2.089 7 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 7 K C 2.009 178.639 176.600 0.049 0.000 1.048 7 K CA 1.591 57.920 56.287 0.070 0.000 0.926 7 K CB -0.331 32.097 32.500 -0.119 0.000 0.714 7 K HN 0.234 nan 8.250 nan 0.000 0.448 8 R N 0.736 121.269 120.500 0.054 0.000 2.092 8 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 8 R C 2.444 178.775 176.300 0.053 0.000 1.119 8 R CA 0.874 56.995 56.100 0.036 0.000 0.970 8 R CB -0.132 30.185 30.300 0.028 0.000 0.864 8 R HN 0.105 nan 8.270 nan 0.000 0.440 9 L N 0.197 121.467 121.223 0.078 0.000 2.027 9 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 9 L C 2.743 179.666 176.870 0.089 0.000 1.074 9 L CA 1.219 56.103 54.840 0.073 0.000 0.745 9 L CB -0.556 41.543 42.059 0.067 0.000 0.898 9 L HN 0.305 nan 8.230 nan 0.000 0.433 10 A N 0.169 123.078 122.820 0.148 0.000 1.883 10 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 10 A C 2.486 180.132 177.584 0.104 0.000 1.186 10 A CA 1.852 53.990 52.037 0.168 0.000 0.624 10 A CB -0.799 18.406 19.000 0.341 0.000 0.822 10 A HN 0.415 nan 8.150 nan 0.000 0.444 11 A N -0.612 122.250 122.820 0.069 0.000 2.019 11 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 11 A C 1.786 179.391 177.584 0.036 0.000 1.164 11 A CA 2.216 54.275 52.037 0.037 0.000 0.644 11 A CB -0.536 18.470 19.000 0.010 0.000 0.805 11 A HN 0.610 nan 8.150 nan 0.000 0.449 12 D N -1.495 118.929 120.400 0.040 0.000 2.201 12 D HA -0.053 4.587 4.640 -0.000 0.000 0.209 12 D C 1.796 178.116 176.300 0.034 0.000 0.961 12 D CA 1.085 55.104 54.000 0.032 0.000 0.861 12 D CB -0.012 40.805 40.800 0.028 0.000 0.997 12 D HN 0.066 nan 8.370 nan 0.000 0.486 13 V N 0.364 120.304 119.914 0.043 0.000 2.307 13 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 13 V C 2.103 178.223 176.094 0.043 0.000 1.045 13 V CA 1.419 63.744 62.300 0.042 0.000 1.024 13 V CB -0.350 31.501 31.823 0.047 0.000 0.651 13 V HN 0.297 nan 8.190 nan 0.000 0.449 14 L N 0.047 121.302 121.223 0.054 0.000 2.552 14 L HA 0.070 4.410 4.340 -0.000 0.000 0.227 14 L C 1.033 177.926 176.870 0.039 0.000 1.146 14 L CA 1.034 55.906 54.840 0.052 0.000 0.858 14 L CB -0.480 41.621 42.059 0.070 0.000 0.969 14 L HN 0.461 nan 8.230 nan 0.000 0.451 15 D N 1.060 121.480 120.400 0.033 0.000 2.812 15 D HA -0.163 4.477 4.640 -0.000 0.000 0.237 15 D C -0.922 175.392 176.300 0.022 0.000 1.162 15 D CA 0.305 54.320 54.000 0.025 0.000 0.740 15 D CB -0.547 40.266 40.800 0.021 0.000 1.000 15 D HN 0.010 nan 8.370 nan 0.000 0.416 16 V N -0.405 119.523 119.914 0.023 0.000 3.188 16 V HA 0.687 4.807 4.120 -0.000 0.000 0.305 16 V C 1.119 177.220 176.094 0.012 0.000 1.232 16 V CA -0.619 61.692 62.300 0.018 0.000 1.043 16 V CB 2.060 33.898 31.823 0.025 0.000 1.068 16 V HN 0.317 nan 8.190 nan 0.000 0.439 17 G N 0.704 109.508 108.800 0.006 0.000 2.340 17 G HA2 0.202 4.162 3.960 -0.000 0.000 0.245 17 G HA3 0.202 4.162 3.960 -0.000 0.000 0.245 17 G C 0.665 175.558 174.900 -0.011 0.000 1.294 17 G CA -0.071 45.028 45.100 -0.002 0.000 0.896 17 G HN 0.874 nan 8.290 nan 0.000 0.522 18 K N 1.894 122.282 120.400 -0.020 0.000 2.127 18 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 18 K C 1.945 178.506 176.600 -0.064 0.000 1.050 18 K CA 1.727 57.988 56.287 -0.045 0.000 0.929 18 K CB -0.031 32.442 32.500 -0.044 0.000 0.715 18 K HN 0.486 nan 8.250 nan 0.000 0.457 19 N N 0.660 119.335 118.700 -0.042 0.000 2.585 19 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 19 N C 1.224 176.720 175.510 -0.024 0.000 1.102 19 N CA 0.837 53.864 53.050 -0.038 0.000 0.920 19 N CB 0.096 38.569 38.487 -0.023 0.000 0.963 19 N HN 0.292 nan 8.380 nan 0.000 0.447 20 R N 0.351 120.843 120.500 -0.014 0.000 2.308 20 R HA 0.095 4.435 4.340 -0.000 0.000 0.202 20 R C 0.558 176.879 176.300 0.034 0.000 0.898 20 R CA -0.098 56.010 56.100 0.013 0.000 1.046 20 R CB 0.516 30.826 30.300 0.016 0.000 1.026 20 R HN 0.005 nan 8.270 nan 0.000 0.512 21 V N -0.953 118.955 119.914 -0.011 0.000 2.637 21 V HA 0.177 4.297 4.120 -0.000 0.000 0.296 21 V C -0.688 175.405 176.094 -0.001 0.000 1.046 21 V CA -0.745 61.557 62.300 0.003 0.000 1.066 21 V CB 0.693 32.462 31.823 -0.090 0.000 0.968 21 V HN 0.260 nan 8.190 nan 0.000 0.483 22 W N 6.317 127.591 121.300 -0.043 0.000 2.532 22 W HA 0.732 5.392 4.660 -0.000 0.000 0.321 22 W C -1.539 175.129 176.519 0.249 0.000 1.037 22 W CA -1.268 56.084 57.345 0.012 0.000 1.220 22 W CB 1.718 31.201 29.460 0.039 0.000 1.361 22 W HN 0.530 nan 8.180 nan 0.000 0.468 23 F N 5.984 125.539 119.950 -0.659 0.000 2.411 23 F HA 0.202 4.729 4.527 -0.000 0.000 0.352 23 F C 0.703 175.700 175.800 -1.339 0.000 1.123 23 F CA -1.763 55.820 58.000 -0.694 0.000 1.044 23 F CB 0.782 39.557 39.000 -0.373 0.000 1.135 23 F HN 0.344 nan 8.300 nan 0.000 0.461 24 N N 5.676 123.705 118.700 -1.119 0.000 2.411 24 N HA -0.014 4.726 4.740 -0.000 0.000 0.265 24 N C -1.801 173.455 175.510 -0.423 0.000 1.266 24 N CA -0.753 51.725 53.050 -0.954 0.000 0.889 24 N CB 1.279 39.642 38.487 -0.207 0.000 1.069 24 N HN 0.213 nan 8.380 nan 0.000 0.476 25 P HA -0.105 nan 4.420 nan 0.000 0.218 25 P C 0.168 177.426 177.300 -0.069 0.000 1.148 25 P CA 1.363 64.386 63.100 -0.128 0.000 0.822 25 P CB 0.239 31.915 31.700 -0.041 0.000 0.784 26 E N -0.937 119.240 120.200 -0.039 0.000 2.502 26 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 26 E C 0.914 177.493 176.600 -0.036 0.000 1.062 26 E CA 0.213 56.603 56.400 -0.017 0.000 0.867 26 E CB -0.041 29.670 29.700 0.018 0.000 0.888 26 E HN 0.307 nan 8.360 nan 0.000 0.510 27 R N 0.315 120.772 120.500 -0.072 0.000 2.659 27 R HA 0.164 4.504 4.340 -0.000 0.000 0.418 27 R C 1.055 177.283 176.300 -0.120 0.000 1.076 27 R CA -0.069 55.980 56.100 -0.085 0.000 1.093 27 R CB 0.390 30.639 30.300 -0.086 0.000 1.400 27 R HN 0.127 nan 8.270 nan 0.000 0.583 28 Q N 0.400 120.138 119.800 -0.104 0.000 2.061 28 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 28 Q C 2.092 178.036 176.000 -0.094 0.000 0.984 28 Q CA 1.937 57.678 55.803 -0.102 0.000 0.846 28 Q CB -0.145 28.556 28.738 -0.061 0.000 0.902 28 Q HN 0.478 nan 8.270 nan 0.000 0.421 29 G N 1.489 110.247 108.800 -0.069 0.000 2.476 29 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 29 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 29 G C 1.028 175.886 174.900 -0.070 0.000 1.164 29 G CA 1.268 46.333 45.100 -0.057 0.000 0.768 29 G HN 0.279 nan 8.290 nan 0.000 0.560 30 D N 0.592 120.943 120.400 -0.081 0.000 2.117 30 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 30 D C 2.617 178.844 176.300 -0.123 0.000 0.982 30 D CA 0.675 54.623 54.000 -0.086 0.000 0.828 30 D CB -0.101 40.651 40.800 -0.079 0.000 0.967 30 D HN 0.387 nan 8.370 nan 0.000 0.464 31 I N 1.376 121.837 120.570 -0.182 0.000 2.493 31 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 31 I C 2.567 178.566 176.117 -0.197 0.000 1.160 31 I CA 0.559 61.694 61.300 -0.275 0.000 1.445 31 I CB -0.259 37.443 38.000 -0.496 0.000 1.086 31 I HN -0.107 nan 8.210 nan 0.000 0.433 32 A N 0.789 123.531 122.820 -0.130 0.000 1.933 32 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 32 A C 1.900 179.446 177.584 -0.063 0.000 1.175 32 A CA 1.814 53.804 52.037 -0.078 0.000 0.628 32 A CB -0.468 18.500 19.000 -0.054 0.000 0.814 32 A HN 0.351 nan 8.150 nan 0.000 0.444 33 D N 0.379 120.740 120.400 -0.066 0.000 2.312 33 D HA 0.116 4.756 4.640 -0.000 0.000 0.211 33 D C 0.942 177.211 176.300 -0.052 0.000 0.964 33 D CA 0.920 54.890 54.000 -0.050 0.000 0.877 33 D CB -0.348 40.424 40.800 -0.045 0.000 0.924 33 D HN 0.407 nan 8.370 nan 0.000 0.515 34 A N 1.156 123.931 122.820 -0.074 0.000 2.484 34 A HA 0.126 4.446 4.320 -0.000 0.000 0.268 34 A C 1.049 178.606 177.584 -0.045 0.000 1.114 34 A CA 0.013 52.009 52.037 -0.069 0.000 0.780 34 A CB 0.037 18.972 19.000 -0.108 0.000 1.061 34 A HN 0.016 nan 8.150 nan 0.000 0.505 35 I N 1.743 122.296 120.570 -0.029 0.000 3.883 35 I HA 0.037 4.207 4.170 -0.000 0.000 0.305 35 I C 1.413 177.525 176.117 -0.009 0.000 1.247 35 I CA 1.371 62.661 61.300 -0.016 0.000 1.350 35 I CB -0.439 37.553 38.000 -0.013 0.000 1.194 35 I HN 0.703 nan 8.210 nan 0.000 0.441 36 T N -2.049 112.499 114.554 -0.010 0.000 2.925 36 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 36 T C 1.101 175.800 174.700 -0.001 0.000 1.021 36 T CA -0.537 61.561 62.100 -0.004 0.000 1.042 36 T CB 2.377 71.242 68.868 -0.004 0.000 1.037 36 T HN -0.020 nan 8.240 nan 0.000 0.481 37 R N 0.354 120.857 120.500 0.006 0.000 2.103 37 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 37 R C 2.266 178.570 176.300 0.007 0.000 1.142 37 R CA 1.946 58.052 56.100 0.011 0.000 0.960 37 R CB -0.398 29.910 30.300 0.014 0.000 0.858 37 R HN 0.801 nan 8.270 nan 0.000 0.439 38 E N 0.834 121.036 120.200 0.003 0.000 2.085 38 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 38 E C 1.340 177.938 176.600 -0.004 0.000 0.994 38 E CA 1.741 58.142 56.400 0.001 0.000 0.801 38 E CB -0.208 29.492 29.700 -0.000 0.000 0.743 38 E HN 0.197 nan 8.360 nan 0.000 0.453 39 D N -0.640 119.754 120.400 -0.011 0.000 2.158 39 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 39 D C 1.964 178.247 176.300 -0.029 0.000 0.995 39 D CA 1.235 55.222 54.000 -0.022 0.000 0.846 39 D CB -0.247 40.535 40.800 -0.029 0.000 0.941 39 D HN 0.123 nan 8.370 nan 0.000 0.456 40 V N 1.216 121.118 119.914 -0.020 0.000 2.237 40 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 40 V C 2.466 178.560 176.094 0.000 0.000 1.046 40 V CA 1.650 63.941 62.300 -0.016 0.000 1.007 40 V CB -0.407 31.424 31.823 0.014 0.000 0.638 40 V HN 0.163 nan 8.190 nan 0.000 0.445 41 R N -0.013 120.494 120.500 0.011 0.000 2.119 41 R HA -0.273 4.067 4.340 -0.000 0.000 0.246 41 R C 2.322 178.629 176.300 0.012 0.000 1.146 41 R CA 2.036 58.147 56.100 0.018 0.000 0.962 41 R CB -0.499 29.810 30.300 0.015 0.000 0.863 41 R HN 0.659 nan 8.270 nan 0.000 0.442 42 E N 1.101 121.302 120.200 0.002 0.000 2.077 42 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 42 E C 1.973 178.571 176.600 -0.003 0.000 0.989 42 E CA 0.809 57.209 56.400 -0.001 0.000 0.800 42 E CB 0.034 29.729 29.700 -0.009 0.000 0.746 42 E HN 0.308 nan 8.360 nan 0.000 0.452 43 L N 0.207 121.420 121.223 -0.016 0.000 2.291 43 L HA -0.103 4.237 4.340 -0.000 0.000 0.214 43 L C 2.265 179.142 176.870 0.012 0.000 1.120 43 L CA 0.137 54.962 54.840 -0.025 0.000 0.799 43 L CB 0.064 42.074 42.059 -0.081 0.000 0.925 43 L HN 0.110 nan 8.230 nan 0.000 0.446 44 V N -0.431 119.499 119.914 0.028 0.000 2.323 44 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 44 V C 1.923 178.048 176.094 0.052 0.000 1.041 44 V CA 1.710 64.045 62.300 0.059 0.000 1.025 44 V CB -0.354 31.504 31.823 0.059 0.000 0.656 44 V HN 0.424 nan 8.190 nan 0.000 0.451 45 D N 0.010 120.430 120.400 0.034 0.000 2.263 45 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 45 D C 1.823 178.140 176.300 0.029 0.000 0.971 45 D CA 0.938 54.955 54.000 0.028 0.000 0.867 45 D CB -0.092 40.720 40.800 0.019 0.000 0.929 45 D HN 0.565 nan 8.370 nan 0.000 0.492 46 E N -0.305 119.914 120.200 0.031 0.000 2.465 46 E HA 0.190 4.540 4.350 -0.000 0.000 0.191 46 E C 1.158 177.793 176.600 0.058 0.000 1.053 46 E CA 0.043 56.462 56.400 0.033 0.000 0.869 46 E CB 0.291 30.003 29.700 0.021 0.000 0.977 46 E HN 0.198 nan 8.360 nan 0.000 0.483 47 G N 1.301 110.145 108.800 0.073 0.000 2.212 47 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.267 47 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.267 47 G C 0.994 176.015 174.900 0.201 0.000 1.002 47 G CA 0.529 45.697 45.100 0.114 0.000 0.729 47 G HN 0.447 nan 8.290 nan 0.000 0.517 48 A N -1.011 121.901 122.820 0.153 0.000 2.067 48 A HA 0.568 4.888 4.320 -0.000 0.000 0.217 48 A C 1.109 178.807 177.584 0.189 0.000 1.156 48 A CA 1.089 53.215 52.037 0.148 0.000 0.683 48 A CB 0.186 19.191 19.000 0.009 0.000 0.808 48 A HN 0.735 nan 8.150 nan 0.000 0.455 49 I N 0.111 120.805 120.570 0.207 0.000 2.436 49 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 49 I C -0.771 175.547 176.117 0.335 0.000 1.010 49 I CA -0.353 61.126 61.300 0.299 0.000 1.098 49 I CB 1.813 39.916 38.000 0.173 0.000 1.266 49 I HN 0.307 nan 8.210 nan 0.000 0.434 50 Q N 4.002 124.069 119.800 0.446 0.000 2.553 50 Q HA 0.802 5.142 4.340 -0.000 0.000 0.293 50 Q C -1.203 174.941 176.000 0.240 0.000 1.038 50 Q CA -1.058 54.911 55.803 0.277 0.000 0.777 50 Q CB 2.823 31.672 28.738 0.185 0.000 1.487 50 Q HN 0.712 nan 8.270 nan 0.000 0.426 51 A N 1.285 124.182 122.820 0.127 0.000 2.303 51 A HA 0.554 4.874 4.320 -0.000 0.000 0.320 51 A C -0.753 176.858 177.584 0.045 0.000 1.192 51 A CA -0.514 51.577 52.037 0.091 0.000 0.821 51 A CB 0.839 19.876 19.000 0.062 0.000 1.188 51 A HN 0.555 nan 8.150 nan 0.000 0.492 52 K N 1.138 121.565 120.400 0.045 0.000 2.230 52 K HA 0.175 4.495 4.320 -0.000 0.000 0.253 52 K C -0.491 176.106 176.600 -0.004 0.000 1.008 52 K CA 0.185 56.473 56.287 0.002 0.000 0.910 52 K CB 0.350 32.861 32.500 0.018 0.000 0.994 52 K HN 0.702 nan 8.250 nan 0.000 0.495 53 D N 2.013 122.402 120.400 -0.019 0.000 2.256 53 D HA 0.067 4.707 4.640 -0.000 0.000 0.250 53 D C -0.553 175.742 176.300 -0.008 0.000 1.093 53 D CA -0.224 53.767 54.000 -0.014 0.000 0.882 53 D CB 1.095 41.882 40.800 -0.022 0.000 1.185 53 D HN 0.362 nan 8.370 nan 0.000 0.437 54 K N 1.089 121.486 120.400 -0.004 0.000 2.276 54 K HA 0.263 4.583 4.320 -0.000 0.000 0.283 54 K C 0.279 176.877 176.600 -0.004 0.000 1.044 54 K CA -0.739 55.547 56.287 -0.002 0.000 0.944 54 K CB 1.418 33.918 32.500 0.000 0.000 1.012 54 K HN 0.271 nan 8.250 nan 0.000 0.472 55 K N 0.950 121.348 120.400 -0.004 0.000 2.098 55 K HA 0.488 4.808 4.320 -0.000 0.000 0.244 55 K C -0.312 176.286 176.600 -0.003 0.000 1.014 55 K CA -0.836 55.449 56.287 -0.004 0.000 0.917 55 K CB 1.189 33.686 32.500 -0.004 0.000 1.072 55 K HN 0.720 nan 8.250 nan 0.000 0.477 56 G N 0.734 109.532 108.800 -0.003 0.000 2.620 56 G HA2 0.255 4.215 3.960 -0.000 0.000 0.301 56 G HA3 0.255 4.215 3.960 -0.000 0.000 0.301 56 G C -1.459 173.440 174.900 -0.002 0.000 1.347 56 G CA -1.020 44.078 45.100 -0.002 0.000 0.971 56 G HN 0.579 nan 8.290 nan 0.000 0.488 57 N N 0.587 119.287 118.700 -0.001 0.000 2.483 57 N HA 0.272 5.012 4.740 -0.000 0.000 0.264 57 N C 0.400 175.910 175.510 -0.001 0.000 1.197 57 N CA 0.141 53.191 53.050 -0.001 0.000 0.927 57 N CB 1.086 39.573 38.487 0.000 0.000 1.065 57 N HN 0.319 nan 8.380 nan 0.000 0.461 58 S N 1.810 117.510 115.700 -0.001 0.000 2.531 58 S HA 0.128 4.598 4.470 -0.000 0.000 0.279 58 S C 1.198 175.798 174.600 0.000 0.000 1.305 58 S CA -0.283 57.917 58.200 -0.001 0.000 1.058 58 S CB 0.697 63.896 63.200 -0.001 0.000 0.899 58 S HN 0.412 nan 8.310 nan 0.000 0.493 59 R N 2.038 122.538 120.500 0.000 0.000 2.427 59 R HA 0.125 4.465 4.340 -0.000 0.000 0.262 59 R C 2.046 178.346 176.300 0.001 0.000 0.943 59 R CA -0.005 56.095 56.100 0.001 0.000 1.081 59 R CB -0.058 30.242 30.300 0.001 0.000 1.166 59 R HN 0.793 nan 8.270 nan 0.000 0.534 60 G N 1.801 110.601 108.800 0.001 0.000 2.511 60 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 60 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 60 G C 1.338 176.240 174.900 0.003 0.000 1.218 60 G CA 0.446 45.547 45.100 0.001 0.000 0.788 60 G HN 0.273 nan 8.290 nan 0.000 0.560 61 R N 0.817 121.319 120.500 0.003 0.000 2.127 61 R HA 0.024 4.364 4.340 -0.000 0.000 0.238 61 R C 2.917 179.220 176.300 0.005 0.000 1.134 61 R CA 1.018 57.121 56.100 0.005 0.000 0.975 61 R CB -0.447 29.855 30.300 0.004 0.000 0.865 61 R HN 0.362 nan 8.270 nan 0.000 0.447 62 A N 1.796 124.618 122.820 0.004 0.000 1.858 62 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 62 A C 2.159 179.746 177.584 0.004 0.000 1.190 62 A CA 1.359 53.398 52.037 0.004 0.000 0.617 62 A CB -0.388 18.614 19.000 0.003 0.000 0.827 62 A HN 0.233 nan 8.150 nan 0.000 0.443 63 R N -0.334 120.168 120.500 0.003 0.000 2.083 63 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 63 R C 2.196 178.498 176.300 0.004 0.000 1.137 63 R CA 1.613 57.714 56.100 0.003 0.000 0.951 63 R CB -0.422 29.879 30.300 0.001 0.000 0.851 63 R HN 0.679 nan 8.270 nan 0.000 0.434 64 E N 0.259 120.462 120.200 0.006 0.000 2.097 64 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 64 E C 2.140 178.748 176.600 0.013 0.000 1.000 64 E CA 1.118 57.524 56.400 0.010 0.000 0.804 64 E CB -0.121 29.585 29.700 0.011 0.000 0.740 64 E HN 0.248 nan 8.360 nan 0.000 0.454 65 R N 0.983 121.491 120.500 0.013 0.000 2.073 65 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 65 R C 2.307 178.614 176.300 0.012 0.000 1.134 65 R CA 1.734 57.843 56.100 0.016 0.000 0.952 65 R CB -0.050 30.258 30.300 0.013 0.000 0.850 65 R HN 0.192 nan 8.270 nan 0.000 0.433 66 Q N 0.169 119.973 119.800 0.006 0.000 2.112 66 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 66 Q C 2.097 178.095 176.000 -0.004 0.000 0.987 66 Q CA 2.112 57.916 55.803 0.001 0.000 0.858 66 Q CB -0.001 28.737 28.738 -0.000 0.000 0.905 66 Q HN 0.348 nan 8.270 nan 0.000 0.420 67 K N 0.456 120.854 120.400 -0.003 0.000 1.978 67 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 67 K C 2.063 178.652 176.600 -0.019 0.000 1.049 67 K CA 1.079 57.360 56.287 -0.010 0.000 0.939 67 K CB -0.099 32.399 32.500 -0.003 0.000 0.721 67 K HN 0.019 nan 8.250 nan 0.000 0.441 68 K N 0.999 121.402 120.400 0.004 0.000 2.077 68 K HA -0.211 4.109 4.320 -0.000 0.000 0.213 68 K C 2.115 178.705 176.600 -0.017 0.000 1.051 68 K CA 1.627 57.927 56.287 0.022 0.000 0.929 68 K CB -0.377 32.170 32.500 0.077 0.000 0.715 68 K HN 0.228 nan 8.250 nan 0.000 0.451 69 R N 0.058 120.558 120.500 -0.000 0.000 2.148 69 R HA 0.006 4.346 4.340 -0.000 0.000 0.223 69 R C 2.300 178.579 176.300 -0.035 0.000 1.088 69 R CA 0.873 56.969 56.100 -0.006 0.000 0.985 69 R CB -0.200 30.105 30.300 0.007 0.000 0.880 69 R HN 0.208 nan 8.270 nan 0.000 0.451 70 A N 1.406 124.201 122.820 -0.042 0.000 1.968 70 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 70 A C 1.969 179.506 177.584 -0.079 0.000 1.169 70 A CA 1.150 53.159 52.037 -0.046 0.000 0.638 70 A CB -0.086 18.893 19.000 -0.035 0.000 0.812 70 A HN 0.119 nan 8.150 nan 0.000 0.446 71 K N -0.845 119.479 120.400 -0.128 0.000 2.487 71 K HA 0.237 4.557 4.320 -0.000 0.000 0.192 71 K C 0.908 177.317 176.600 -0.318 0.000 1.027 71 K CA 1.131 57.293 56.287 -0.209 0.000 1.054 71 K CB -0.288 32.066 32.500 -0.243 0.000 0.824 71 K HN 0.746 nan 8.250 nan 0.000 0.510 72 G N 0.042 108.711 108.800 -0.218 0.000 2.179 72 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 72 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 72 G C -0.414 174.473 174.900 -0.023 0.000 0.990 72 G CA 0.135 45.151 45.100 -0.140 0.000 0.646 72 G HN 0.428 nan 8.290 nan 0.000 0.517 73 H N 0.055 119.126 119.070 0.002 0.000 2.517 73 H HA 0.601 5.157 4.556 -0.000 0.000 0.346 73 H C 1.186 176.515 175.328 0.002 0.000 1.222 73 H CA 0.281 56.330 56.048 0.002 0.000 1.314 73 H CB 0.425 30.188 29.762 0.002 0.000 1.609 73 H HN 0.413 nan 8.280 nan 0.000 0.571 74 Q N -0.091 119.797 119.800 0.145 0.000 2.463 74 Q HA -0.194 4.146 4.340 -0.000 0.000 0.299 74 Q C -0.437 175.594 176.000 0.051 0.000 1.353 74 Q CA 0.658 56.504 55.803 0.070 0.000 0.828 74 Q CB -1.149 27.626 28.738 0.061 0.000 1.157 74 Q HN 0.580 nan 8.270 nan 0.000 0.436 75 K N -0.552 119.879 120.400 0.052 0.000 2.895 75 K HA 0.226 4.546 4.320 -0.000 0.000 0.200 75 K C 0.457 177.075 176.600 0.031 0.000 1.133 75 K CA 0.199 56.508 56.287 0.036 0.000 1.060 75 K CB 1.223 33.743 32.500 0.035 0.000 0.735 75 K HN 0.280 nan 8.250 nan 0.000 0.451 76 G N 0.119 108.935 108.800 0.027 0.000 2.599 76 G HA2 0.313 4.273 3.960 -0.000 0.000 0.264 76 G HA3 0.313 4.273 3.960 -0.000 0.000 0.264 76 G C 1.129 176.038 174.900 0.014 0.000 1.200 76 G CA -0.002 45.109 45.100 0.019 0.000 0.896 76 G HN 0.153 nan 8.290 nan 0.000 0.536 77 A N 0.047 122.874 122.820 0.011 0.000 2.009 77 A HA -0.065 4.255 4.320 -0.000 0.000 0.222 77 A C 2.439 180.028 177.584 0.007 0.000 1.175 77 A CA 2.464 54.506 52.037 0.009 0.000 0.651 77 A CB -0.768 18.236 19.000 0.007 0.000 0.815 77 A HN 1.184 nan 8.150 nan 0.000 0.459 78 G N -2.201 106.603 108.800 0.006 0.000 2.813 78 G HA2 0.175 4.135 3.960 -0.000 0.000 0.209 78 G HA3 0.175 4.135 3.960 -0.000 0.000 0.209 78 G C 1.192 176.096 174.900 0.006 0.000 1.150 78 G CA 0.950 46.053 45.100 0.005 0.000 0.785 78 G HN 0.477 nan 8.290 nan 0.000 0.535 79 S N -0.487 115.218 115.700 0.009 0.000 2.559 79 S HA 0.269 4.739 4.470 -0.000 0.000 0.226 79 S C 0.839 175.445 174.600 0.010 0.000 1.000 79 S CA -0.494 57.712 58.200 0.010 0.000 0.948 79 S CB 0.548 63.757 63.200 0.014 0.000 0.870 79 S HN 0.313 nan 8.310 nan 0.000 0.497 80 R N 0.748 121.253 120.500 0.010 0.000 2.428 80 R HA 0.481 4.821 4.340 -0.000 0.000 0.294 80 R C 0.409 176.713 176.300 0.007 0.000 1.000 80 R CA -0.375 55.731 56.100 0.009 0.000 0.960 80 R CB 0.843 31.149 30.300 0.009 0.000 1.076 80 R HN -0.130 nan 8.270 nan 0.000 0.475 81 K N 0.411 120.815 120.400 0.007 0.000 2.443 81 K HA 0.214 4.534 4.320 -0.000 0.000 0.200 81 K C 0.512 177.115 176.600 0.005 0.000 1.278 81 K CA 0.399 56.690 56.287 0.005 0.000 0.925 81 K CB 0.828 33.331 32.500 0.005 0.000 1.225 81 K HN 0.700 nan 8.250 nan 0.000 0.514 82 G N 0.799 109.603 108.800 0.005 0.000 2.504 82 G HA2 0.287 4.247 3.960 -0.000 0.000 0.288 82 G HA3 0.287 4.247 3.960 -0.000 0.000 0.288 82 G C -0.608 174.296 174.900 0.005 0.000 1.182 82 G CA -0.335 44.768 45.100 0.005 0.000 0.894 82 G HN 0.039 nan 8.290 nan 0.000 0.521 83 K N -0.250 120.153 120.400 0.005 0.000 2.188 83 K HA 0.365 4.685 4.320 -0.000 0.000 0.246 83 K C 1.590 178.193 176.600 0.006 0.000 1.026 83 K CA 0.732 57.022 56.287 0.004 0.000 0.871 83 K CB 0.392 32.894 32.500 0.003 0.000 1.042 83 K HN 0.384 nan 8.250 nan 0.000 0.509 84 A N 1.062 123.885 122.820 0.006 0.000 1.845 84 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 84 A C 1.985 179.574 177.584 0.009 0.000 1.195 84 A CA 1.953 53.995 52.037 0.008 0.000 0.616 84 A CB -1.439 17.566 19.000 0.008 0.000 0.832 84 A HN 0.817 nan 8.150 nan 0.000 0.443 85 G N -1.180 107.625 108.800 0.008 0.000 2.653 85 G HA2 0.149 4.109 3.960 -0.000 0.000 0.212 85 G HA3 0.149 4.109 3.960 -0.000 0.000 0.212 85 G C 1.267 176.173 174.900 0.010 0.000 1.138 85 G CA 1.216 46.322 45.100 0.010 0.000 0.782 85 G HN 0.775 nan 8.290 nan 0.000 0.535 86 A N 0.629 123.454 122.820 0.008 0.000 1.924 86 A HA 0.240 4.560 4.320 -0.000 0.000 0.211 86 A C 2.375 179.965 177.584 0.009 0.000 1.198 86 A CA 0.690 52.732 52.037 0.008 0.000 0.657 86 A CB -0.087 18.917 19.000 0.006 0.000 0.852 86 A HN 0.298 nan 8.150 nan 0.000 0.454 87 R N -0.892 119.614 120.500 0.010 0.000 2.115 87 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 87 R C 0.823 177.131 176.300 0.012 0.000 1.100 87 R CA 1.209 57.316 56.100 0.010 0.000 0.980 87 R CB 0.032 30.338 30.300 0.010 0.000 0.875 87 R HN 0.620 nan 8.270 nan 0.000 0.445 88 Q N 0.897 120.705 119.800 0.014 0.000 2.269 88 Q HA 0.117 4.457 4.340 -0.000 0.000 0.263 88 Q C -1.469 174.544 176.000 0.022 0.000 0.983 88 Q CA -0.523 55.291 55.803 0.018 0.000 0.777 88 Q CB 1.294 30.044 28.738 0.020 0.000 1.273 88 Q HN -0.002 nan 8.270 nan 0.000 0.440 89 N N 2.369 121.084 118.700 0.024 0.000 2.416 89 N HA -0.047 4.693 4.740 -0.000 0.000 0.265 89 N C 0.852 176.387 175.510 0.042 0.000 1.195 89 N CA 0.796 53.863 53.050 0.028 0.000 0.943 89 N CB 1.201 39.704 38.487 0.028 0.000 1.115 89 N HN 0.825 nan 8.380 nan 0.000 0.481 90 S N 4.534 120.259 115.700 0.041 0.000 2.359 90 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 90 S C 1.745 176.404 174.600 0.097 0.000 1.035 90 S CA 0.797 59.032 58.200 0.059 0.000 1.018 90 S CB -0.194 63.027 63.200 0.036 0.000 0.876 90 S HN 0.598 nan 8.310 nan 0.000 0.448 91 K N 1.289 121.734 120.400 0.076 0.000 2.032 91 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 91 K C 2.266 178.972 176.600 0.177 0.000 1.048 91 K CA 1.993 58.347 56.287 0.112 0.000 0.927 91 K CB -0.576 31.959 32.500 0.058 0.000 0.712 91 K HN 0.678 nan 8.250 nan 0.000 0.441 92 E N 0.248 120.513 120.200 0.109 0.000 2.110 92 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 92 E C 1.628 178.277 176.600 0.082 0.000 0.988 92 E CA 1.620 58.071 56.400 0.086 0.000 0.804 92 E CB -0.069 29.662 29.700 0.052 0.000 0.745 92 E HN 0.304 nan 8.360 nan 0.000 0.458 93 D N -0.280 120.175 120.400 0.092 0.000 2.144 93 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 93 D C 1.603 177.958 176.300 0.091 0.000 0.978 93 D CA 1.108 55.152 54.000 0.073 0.000 0.833 93 D CB -0.249 40.595 40.800 0.074 0.000 0.961 93 D HN 0.396 nan 8.370 nan 0.000 0.470 94 W N 1.642 122.935 121.300 -0.011 0.000 2.388 94 W HA -0.091 4.569 4.660 -0.000 0.000 0.294 94 W C 1.442 177.952 176.519 -0.015 0.000 1.212 94 W CA 1.059 58.395 57.345 -0.016 0.000 1.271 94 W CB -0.271 29.176 29.460 -0.023 0.000 1.126 94 W HN 0.037 nan 8.180 nan 0.000 0.535 95 E N 0.593 120.759 120.200 -0.056 0.000 2.077 95 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 95 E C 2.410 178.873 176.600 -0.229 0.000 0.989 95 E CA 1.856 58.154 56.400 -0.171 0.000 0.800 95 E CB -0.543 29.178 29.700 0.035 0.000 0.746 95 E HN 0.090 nan 8.360 nan 0.000 0.452 96 S N 0.505 116.129 115.700 -0.126 0.000 2.365 96 S HA -0.225 4.245 4.470 -0.000 0.000 0.221 96 S C 1.933 176.429 174.600 -0.174 0.000 1.037 96 S CA 1.389 59.524 58.200 -0.109 0.000 1.060 96 S CB -0.077 63.091 63.200 -0.054 0.000 0.974 96 S HN 0.150 nan 8.310 nan 0.000 0.427 97 R N 0.326 120.705 120.500 -0.200 0.000 2.103 97 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 97 R C 2.319 178.412 176.300 -0.345 0.000 1.132 97 R CA 1.825 57.789 56.100 -0.226 0.000 0.925 97 R CB -0.798 29.391 30.300 -0.185 0.000 0.842 97 R HN 0.393 nan 8.270 nan 0.000 0.430 98 I N 1.307 121.480 120.570 -0.662 0.000 2.315 98 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 98 I C 2.216 178.106 176.117 -0.380 0.000 1.125 98 I CA 1.584 62.459 61.300 -0.707 0.000 1.392 98 I CB -0.474 36.737 38.000 -1.315 0.000 1.065 98 I HN 0.226 nan 8.210 nan 0.000 0.424 99 R N 0.006 120.329 120.500 -0.295 0.000 2.075 99 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 99 R C 2.349 178.588 176.300 -0.102 0.000 1.126 99 R CA 1.418 57.427 56.100 -0.151 0.000 0.963 99 R CB -0.346 29.889 30.300 -0.108 0.000 0.858 99 R HN 0.388 nan 8.270 nan 0.000 0.435 100 A N 1.262 124.015 122.820 -0.113 0.000 1.851 100 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 100 A C 2.061 179.609 177.584 -0.060 0.000 1.195 100 A CA 1.534 53.527 52.037 -0.072 0.000 0.622 100 A CB -0.643 18.313 19.000 -0.073 0.000 0.831 100 A HN 0.347 nan 8.150 nan 0.000 0.444 101 Q N -0.984 118.763 119.800 -0.088 0.000 2.152 101 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 101 Q C 2.331 178.319 176.000 -0.020 0.000 0.985 101 Q CA 1.735 57.501 55.803 -0.061 0.000 0.863 101 Q CB -0.174 28.525 28.738 -0.065 0.000 0.904 101 Q HN 0.621 nan 8.270 nan 0.000 0.422 102 R N -0.676 119.807 120.500 -0.029 0.000 2.119 102 R HA -0.024 4.316 4.340 -0.000 0.000 0.222 102 R C 2.243 178.625 176.300 0.136 0.000 1.088 102 R CA 1.350 57.495 56.100 0.076 0.000 0.984 102 R CB -0.004 30.331 30.300 0.058 0.000 0.884 102 R HN 0.175 nan 8.270 nan 0.000 0.447 103 T N 1.022 115.614 114.554 0.063 0.000 2.737 103 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 103 T C 1.606 176.343 174.700 0.062 0.000 1.038 103 T CA 1.285 63.420 62.100 0.058 0.000 1.144 103 T CB -0.070 68.810 68.868 0.020 0.000 0.866 103 T HN 0.048 nan 8.240 nan 0.000 0.434 104 K N 1.638 122.062 120.400 0.040 0.000 1.988 104 K HA -0.049 4.271 4.320 -0.000 0.000 0.221 104 K C 2.078 178.722 176.600 0.074 0.000 1.053 104 K CA 1.572 57.878 56.287 0.031 0.000 0.959 104 K CB -1.038 31.461 32.500 -0.002 0.000 0.728 104 K HN 0.286 nan 8.250 nan 0.000 0.447 105 L N 0.258 121.558 121.223 0.129 0.000 2.081 105 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 105 L C 2.785 179.825 176.870 0.284 0.000 1.080 105 L CA 1.801 56.793 54.840 0.253 0.000 0.754 105 L CB -0.536 41.734 42.059 0.352 0.000 0.893 105 L HN 0.320 nan 8.230 nan 0.000 0.433 106 R N 0.482 121.124 120.500 0.237 0.000 2.083 106 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 106 R C 2.196 178.483 176.300 -0.022 0.000 1.137 106 R CA 1.826 57.972 56.100 0.077 0.000 0.951 106 R CB -0.066 30.288 30.300 0.091 0.000 0.851 106 R HN 0.470 nan 8.270 nan 0.000 0.434 107 E N 0.618 120.825 120.200 0.012 0.000 2.017 107 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 107 E C 2.176 178.766 176.600 -0.018 0.000 0.997 107 E CA 1.454 57.848 56.400 -0.010 0.000 0.804 107 E CB -0.314 29.386 29.700 0.001 0.000 0.757 107 E HN 0.337 nan 8.360 nan 0.000 0.448 108 L N 0.793 122.019 121.223 0.006 0.000 2.137 108 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 108 L C 2.807 179.668 176.870 -0.016 0.000 1.085 108 L CA 1.286 56.130 54.840 0.007 0.000 0.760 108 L CB -0.530 41.550 42.059 0.035 0.000 0.893 108 L HN 0.149 nan 8.230 nan 0.000 0.434 109 R N 0.251 120.716 120.500 -0.059 0.000 2.057 109 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 109 R C 1.889 178.116 176.300 -0.122 0.000 1.136 109 R CA 1.682 57.699 56.100 -0.139 0.000 0.952 109 R CB -0.075 29.984 30.300 -0.401 0.000 0.848 109 R HN 0.363 nan 8.270 nan 0.000 0.430 110 D N 0.324 120.652 120.400 -0.120 0.000 2.178 110 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 110 D C 1.537 177.803 176.300 -0.056 0.000 0.980 110 D CA 1.068 55.015 54.000 -0.088 0.000 0.842 110 D CB -0.169 40.585 40.800 -0.076 0.000 0.948 110 D HN 0.512 nan 8.370 nan 0.000 0.472 111 E N 0.296 120.468 120.200 -0.045 0.000 2.347 111 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 111 E C 1.304 177.888 176.600 -0.026 0.000 1.008 111 E CA 0.933 57.315 56.400 -0.030 0.000 0.852 111 E CB 0.045 29.733 29.700 -0.021 0.000 0.783 111 E HN 0.284 nan 8.360 nan 0.000 0.505 112 G N -0.305 108.477 108.800 -0.031 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 1.129 176.021 174.900 -0.013 0.000 0.997 112 G CA 0.566 45.652 45.100 -0.023 0.000 0.623 112 G HN 0.345 nan 8.290 nan 0.000 0.514 113 T N 0.683 115.232 114.554 -0.009 0.000 2.849 113 T HA 0.145 4.495 4.350 -0.000 0.000 0.270 113 T C 0.992 175.700 174.700 0.013 0.000 1.066 113 T CA 1.303 63.403 62.100 0.001 0.000 1.130 113 T CB 0.006 68.875 68.868 0.002 0.000 0.864 113 T HN 0.406 nan 8.240 nan 0.000 0.481 114 L N 1.440 122.673 121.223 0.018 0.000 2.385 114 L HA 0.410 4.750 4.340 -0.000 0.000 0.273 114 L C 0.110 177.002 176.870 0.035 0.000 0.990 114 L CA -0.944 53.924 54.840 0.046 0.000 0.821 114 L CB 2.037 44.154 42.059 0.098 0.000 1.279 114 L HN 0.049 nan 8.230 nan 0.000 0.412 115 S N -0.114 115.615 115.700 0.048 0.000 2.545 115 S HA 0.084 4.554 4.470 -0.000 0.000 0.275 115 S C 1.079 175.724 174.600 0.075 0.000 1.299 115 S CA -0.329 57.895 58.200 0.039 0.000 1.048 115 S CB 1.398 64.620 63.200 0.037 0.000 0.938 115 S HN 0.711 nan 8.310 nan 0.000 0.496 116 S N 1.801 117.529 115.700 0.047 0.000 2.592 116 S HA -0.136 4.334 4.470 -0.000 0.000 0.256 116 S C 1.370 176.056 174.600 0.143 0.000 0.974 116 S CA 0.770 59.023 58.200 0.088 0.000 0.963 116 S CB -1.129 62.085 63.200 0.024 0.000 0.750 116 S HN 1.032 nan 8.310 nan 0.000 0.538 117 S N 0.710 116.480 115.700 0.117 0.000 2.564 117 S HA 0.083 4.553 4.470 -0.000 0.000 0.231 117 S C 1.765 176.434 174.600 0.114 0.000 1.067 117 S CA -0.242 58.018 58.200 0.099 0.000 0.908 117 S CB -0.374 62.866 63.200 0.066 0.000 0.809 117 S HN 0.562 nan 8.310 nan 0.000 0.491 118 Q N 0.187 120.063 119.800 0.127 0.000 2.137 118 Q HA -0.007 4.333 4.340 -0.000 0.000 0.198 118 Q C 1.912 178.016 176.000 0.173 0.000 0.960 118 Q CA 1.403 57.284 55.803 0.131 0.000 0.847 118 Q CB -0.539 28.265 28.738 0.110 0.000 0.915 118 Q HN 0.688 nan 8.270 nan 0.000 0.448 119 Y N 2.142 122.481 120.300 0.066 0.000 2.097 119 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 119 Y C 2.484 178.453 175.900 0.116 0.000 1.152 119 Y CA 1.923 60.070 58.100 0.079 0.000 1.136 119 Y CB -0.148 38.333 38.460 0.034 0.000 0.975 119 Y HN -0.100 nan 8.280 nan 0.000 0.498 120 R N 1.177 121.692 120.500 0.025 0.000 2.094 120 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 120 R C 2.252 178.553 176.300 0.001 0.000 1.137 120 R CA 2.236 58.297 56.100 -0.065 0.000 0.943 120 R CB -1.282 29.045 30.300 0.045 0.000 0.850 120 R HN 0.616 nan 8.270 nan 0.000 0.433 121 D N -0.361 120.076 120.400 0.061 0.000 2.104 121 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 121 D C 1.903 178.276 176.300 0.120 0.000 0.994 121 D CA 1.570 55.625 54.000 0.092 0.000 0.830 121 D CB 0.047 40.915 40.800 0.114 0.000 0.959 121 D HN 0.293 nan 8.370 nan 0.000 0.452 122 L N -0.299 121.009 121.223 0.142 0.000 2.093 122 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 122 L C 2.594 179.573 176.870 0.182 0.000 1.085 122 L CA 0.818 55.790 54.840 0.219 0.000 0.755 122 L CB -0.587 41.578 42.059 0.176 0.000 0.904 122 L HN 0.137 nan 8.230 nan 0.000 0.435 123 Y N 1.333 121.542 120.300 -0.151 0.000 2.097 123 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 123 Y C 2.326 178.176 175.900 -0.083 0.000 1.152 123 Y CA 2.005 59.975 58.100 -0.216 0.000 1.136 123 Y CB -0.159 37.989 38.460 -0.520 0.000 0.975 123 Y HN 0.212 nan 8.280 nan 0.000 0.498 124 D N -0.057 120.419 120.400 0.125 0.000 2.218 124 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 124 D C 1.904 178.177 176.300 -0.046 0.000 0.976 124 D CA 1.380 55.410 54.000 0.050 0.000 0.853 124 D CB -0.179 40.665 40.800 0.073 0.000 0.939 124 D HN 0.440 nan 8.370 nan 0.000 0.481 125 K N 0.236 120.604 120.400 -0.052 0.000 2.167 125 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 125 K C 2.029 178.408 176.600 -0.368 0.000 1.052 125 K CA 0.753 56.913 56.287 -0.211 0.000 0.956 125 K CB 0.151 32.511 32.500 -0.234 0.000 0.735 125 K HN 0.016 nan 8.250 nan 0.000 0.451 126 A N 1.131 123.849 122.820 -0.170 0.000 1.897 126 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 126 A C 2.346 179.874 177.584 -0.094 0.000 1.181 126 A CA 1.592 53.563 52.037 -0.111 0.000 0.620 126 A CB -0.974 18.068 19.000 0.070 0.000 0.821 126 A HN 0.376 nan 8.150 nan 0.000 0.443 127 G N -0.833 107.883 108.800 -0.140 0.000 2.535 127 G HA2 0.130 4.090 3.960 -0.000 0.000 0.218 127 G HA3 0.130 4.090 3.960 -0.000 0.000 0.218 127 G C 1.158 176.087 174.900 0.049 0.000 1.122 127 G CA 1.052 46.144 45.100 -0.014 0.000 0.769 127 G HN 0.725 nan 8.290 nan 0.000 0.549 128 G N -0.708 108.062 108.800 -0.051 0.000 3.088 128 G HA2 0.388 4.348 3.960 -0.000 0.000 0.217 128 G HA3 0.388 4.348 3.960 -0.000 0.000 0.217 128 G C 1.112 175.960 174.900 -0.088 0.000 1.159 128 G CA 0.395 45.445 45.100 -0.084 0.000 0.760 128 G HN 1.242 nan 8.290 nan 0.000 0.550 129 G N 0.498 109.291 108.800 -0.011 0.000 2.225 129 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 129 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 129 G C 0.801 175.602 174.900 -0.164 0.000 1.060 129 G CA 0.424 45.547 45.100 0.040 0.000 0.833 129 G HN 0.381 nan 8.290 nan 0.000 0.498 130 E N -1.019 118.910 120.200 -0.452 0.000 2.299 130 E HA 0.124 4.474 4.350 -0.000 0.000 0.193 130 E C 0.650 176.834 176.600 -0.693 0.000 0.998 130 E CA 0.561 56.548 56.400 -0.688 0.000 0.851 130 E CB 0.131 29.185 29.700 -1.076 0.000 0.795 130 E HN 0.659 nan 8.360 nan 0.000 0.492 131 F N 1.106 121.003 119.950 -0.088 0.000 2.426 131 F HA 0.226 4.753 4.527 -0.000 0.000 0.348 131 F C 1.209 176.986 175.800 -0.038 0.000 1.124 131 F CA -1.075 56.877 58.000 -0.080 0.000 1.008 131 F CB 1.379 40.319 39.000 -0.099 0.000 1.139 131 F HN -0.291 nan 8.300 nan 0.000 0.452 132 D N 0.916 121.403 120.400 0.145 0.000 2.117 132 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 132 D C 0.942 177.285 176.300 0.071 0.000 0.987 132 D CA 1.437 55.489 54.000 0.088 0.000 0.829 132 D CB 0.130 40.972 40.800 0.069 0.000 0.961 132 D HN 0.513 nan 8.370 nan 0.000 0.460 133 S N -1.973 113.772 115.700 0.074 0.000 2.752 133 S HA 0.347 4.817 4.470 -0.000 0.000 0.284 133 S C 0.874 175.481 174.600 0.012 0.000 1.189 133 S CA -0.696 57.520 58.200 0.028 0.000 0.835 133 S CB 1.440 64.649 63.200 0.015 0.000 1.192 133 S HN -0.170 nan 8.310 nan 0.000 0.506 134 V N 1.532 121.434 119.914 -0.020 0.000 2.261 134 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 134 V C 3.125 179.189 176.094 -0.049 0.000 1.047 134 V CA 2.640 64.912 62.300 -0.047 0.000 1.015 134 V CB -1.721 30.077 31.823 -0.041 0.000 0.642 134 V HN 1.020 nan 8.190 nan 0.000 0.446 135 A N 0.049 122.855 122.820 -0.024 0.000 1.903 135 A HA -0.390 3.930 4.320 -0.000 0.000 0.219 135 A C 2.032 179.610 177.584 -0.010 0.000 1.191 135 A CA 2.680 54.708 52.037 -0.015 0.000 0.638 135 A CB -0.960 18.039 19.000 -0.001 0.000 0.823 135 A HN 0.610 nan 8.150 nan 0.000 0.451 136 D N -1.242 119.165 120.400 0.012 0.000 2.218 136 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 136 D C 1.708 178.010 176.300 0.004 0.000 0.976 136 D CA 1.112 55.142 54.000 0.049 0.000 0.853 136 D CB -0.109 40.749 40.800 0.098 0.000 0.939 136 D HN 0.330 nan 8.370 nan 0.000 0.481 137 L N 0.791 121.930 121.223 -0.141 0.000 2.007 137 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 137 L C 1.917 178.640 176.870 -0.245 0.000 1.073 137 L CA 1.755 56.297 54.840 -0.497 0.000 0.744 137 L CB -0.809 40.916 42.059 -0.556 0.000 0.898 137 L HN -0.003 nan 8.230 nan 0.000 0.435 138 E N -0.354 119.763 120.200 -0.138 0.000 2.065 138 E HA -0.315 4.035 4.350 -0.000 0.000 0.201 138 E C 2.279 178.861 176.600 -0.030 0.000 1.016 138 E CA 1.896 58.253 56.400 -0.071 0.000 0.818 138 E CB -0.274 29.398 29.700 -0.046 0.000 0.749 138 E HN 0.450 nan 8.360 nan 0.000 0.453 139 R N -0.217 120.280 120.500 -0.004 0.000 2.113 139 R HA -0.232 4.108 4.340 -0.000 0.000 0.244 139 R C 2.424 178.759 176.300 0.058 0.000 1.142 139 R CA 1.934 58.050 56.100 0.027 0.000 0.953 139 R CB -0.594 29.735 30.300 0.048 0.000 0.860 139 R HN 0.340 nan 8.270 nan 0.000 0.438 140 Y N 1.253 121.524 120.300 -0.047 0.000 2.224 140 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 140 Y C 2.053 177.936 175.900 -0.030 0.000 1.146 140 Y CA 1.315 59.411 58.100 -0.007 0.000 1.182 140 Y CB -0.206 38.283 38.460 0.048 0.000 0.983 140 Y HN -0.025 nan 8.280 nan 0.000 0.524 141 I N 0.429 121.005 120.570 0.010 0.000 2.194 141 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 141 I C 0.920 176.965 176.117 -0.120 0.000 1.093 141 I CA 1.692 62.955 61.300 -0.063 0.000 1.355 141 I CB -0.437 37.547 38.000 -0.028 0.000 1.046 141 I HN 0.223 nan 8.210 nan 0.000 0.413 142 D N 1.742 122.089 120.400 -0.089 0.000 2.396 142 D HA 0.297 4.937 4.640 -0.000 0.000 0.255 142 D C 0.748 176.984 176.300 -0.107 0.000 1.224 142 D CA 0.804 54.758 54.000 -0.077 0.000 0.894 142 D CB -0.456 40.317 40.800 -0.044 0.000 0.939 142 D HN 0.393 nan 8.370 nan 0.000 0.506 143 A N 0.000 122.704 122.820 -0.193 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 143 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486