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 1q82_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 0.000 174.700 174.700 0.001 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 2 D N 2.231 122.633 120.400 0.005 0.000 2.421 2 D HA 0.367 5.007 4.640 -0.000 0.000 0.254 2 D C 0.383 176.701 176.300 0.031 0.000 1.238 2 D CA -0.786 53.224 54.000 0.016 0.000 0.919 2 D CB 0.739 41.545 40.800 0.011 0.000 1.152 2 D HN 0.621 nan 8.370 nan 0.000 0.552 3 L N 2.475 123.735 121.223 0.062 0.000 2.728 3 L HA 0.130 4.470 4.340 -0.000 0.000 0.235 3 L C 1.937 178.901 176.870 0.156 0.000 1.197 3 L CA -0.137 54.775 54.840 0.120 0.000 0.992 3 L CB -0.199 41.985 42.059 0.208 0.000 1.263 3 L HN 0.248 nan 8.230 nan 0.000 0.484 4 S N 0.271 116.019 115.700 0.080 0.000 2.402 4 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 4 S C 2.197 176.835 174.600 0.064 0.000 1.021 4 S CA 0.834 59.067 58.200 0.055 0.000 0.974 4 S CB -0.114 63.100 63.200 0.025 0.000 0.800 4 S HN 0.427 nan 8.310 nan 0.000 0.484 5 A N 1.748 124.604 122.820 0.061 0.000 1.877 5 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 5 A C 2.311 179.944 177.584 0.081 0.000 1.186 5 A CA 1.634 53.702 52.037 0.053 0.000 0.620 5 A CB -0.867 18.154 19.000 0.035 0.000 0.822 5 A HN 0.506 nan 8.150 nan 0.000 0.443 6 Q N 0.029 119.900 119.800 0.118 0.000 2.084 6 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 6 Q C 2.101 178.291 176.000 0.318 0.000 0.978 6 Q CA 1.569 57.473 55.803 0.169 0.000 0.844 6 Q CB -0.178 28.621 28.738 0.102 0.000 0.898 6 Q HN 0.411 nan 8.270 nan 0.000 0.426 7 K N 0.468 121.061 120.400 0.322 0.000 2.020 7 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 7 K C 2.035 178.676 176.600 0.068 0.000 1.050 7 K CA 1.564 57.906 56.287 0.091 0.000 0.929 7 K CB -0.385 32.065 32.500 -0.083 0.000 0.714 7 K HN 0.206 nan 8.250 nan 0.000 0.443 8 R N 0.844 121.380 120.500 0.060 0.000 2.105 8 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 8 R C 2.442 178.775 176.300 0.056 0.000 1.135 8 R CA 1.166 57.291 56.100 0.041 0.000 0.967 8 R CB -0.197 30.122 30.300 0.032 0.000 0.861 8 R HN 0.119 nan 8.270 nan 0.000 0.442 9 L N -0.024 121.247 121.223 0.080 0.000 2.044 9 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 9 L C 2.751 179.675 176.870 0.089 0.000 1.075 9 L CA 1.175 56.059 54.840 0.073 0.000 0.747 9 L CB -0.588 41.510 42.059 0.065 0.000 0.903 9 L HN 0.318 nan 8.230 nan 0.000 0.435 10 A N 0.217 123.125 122.820 0.147 0.000 1.908 10 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 10 A C 2.512 180.159 177.584 0.106 0.000 1.181 10 A CA 1.822 53.959 52.037 0.167 0.000 0.627 10 A CB -0.745 18.459 19.000 0.340 0.000 0.818 10 A HN 0.412 nan 8.150 nan 0.000 0.445 11 A N -0.372 122.492 122.820 0.073 0.000 1.978 11 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 11 A C 1.813 179.419 177.584 0.037 0.000 1.170 11 A CA 2.233 54.294 52.037 0.040 0.000 0.636 11 A CB -0.603 18.405 19.000 0.014 0.000 0.810 11 A HN 0.615 nan 8.150 nan 0.000 0.448 12 D N -1.369 119.056 120.400 0.040 0.000 2.183 12 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 12 D C 1.764 178.084 176.300 0.034 0.000 0.962 12 D CA 1.116 55.135 54.000 0.032 0.000 0.849 12 D CB -0.002 40.816 40.800 0.029 0.000 0.978 12 D HN 0.091 nan 8.370 nan 0.000 0.488 13 V N 0.182 120.122 119.914 0.044 0.000 2.307 13 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 13 V C 2.099 178.219 176.094 0.043 0.000 1.045 13 V CA 1.363 63.688 62.300 0.042 0.000 1.024 13 V CB -0.306 31.546 31.823 0.048 0.000 0.651 13 V HN 0.304 nan 8.190 nan 0.000 0.449 14 L N -0.113 121.142 121.223 0.053 0.000 2.478 14 L HA 0.085 4.425 4.340 -0.000 0.000 0.223 14 L C 1.020 177.913 176.870 0.037 0.000 1.140 14 L CA 1.045 55.916 54.840 0.051 0.000 0.842 14 L CB -0.365 41.735 42.059 0.067 0.000 0.953 14 L HN 0.442 nan 8.230 nan 0.000 0.452 15 D N 0.955 121.374 120.400 0.033 0.000 2.828 15 D HA -0.155 4.485 4.640 -0.000 0.000 0.241 15 D C -0.968 175.345 176.300 0.021 0.000 1.142 15 D CA 0.282 54.297 54.000 0.024 0.000 0.755 15 D CB -0.620 40.192 40.800 0.020 0.000 1.014 15 D HN 0.005 nan 8.370 nan 0.000 0.420 16 V N -0.476 119.451 119.914 0.022 0.000 3.216 16 V HA 0.705 4.825 4.120 -0.000 0.000 0.302 16 V C 1.163 177.263 176.094 0.011 0.000 1.286 16 V CA -0.644 61.666 62.300 0.017 0.000 1.048 16 V CB 2.008 33.844 31.823 0.023 0.000 1.081 16 V HN 0.321 nan 8.190 nan 0.000 0.442 17 G N 0.648 109.451 108.800 0.005 0.000 2.380 17 G HA2 0.199 4.159 3.960 -0.000 0.000 0.242 17 G HA3 0.199 4.159 3.960 -0.000 0.000 0.242 17 G C 0.633 175.526 174.900 -0.011 0.000 1.298 17 G CA -0.073 45.025 45.100 -0.002 0.000 0.878 17 G HN 0.874 nan 8.290 nan 0.000 0.542 18 K N 1.796 122.184 120.400 -0.019 0.000 2.089 18 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 18 K C 1.991 178.554 176.600 -0.062 0.000 1.048 18 K CA 1.539 57.800 56.287 -0.043 0.000 0.926 18 K CB -0.041 32.434 32.500 -0.042 0.000 0.714 18 K HN 0.476 nan 8.250 nan 0.000 0.448 19 N N 0.832 119.508 118.700 -0.040 0.000 2.519 19 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 19 N C 1.331 176.826 175.510 -0.025 0.000 1.062 19 N CA 0.875 53.903 53.050 -0.037 0.000 0.910 19 N CB 0.058 38.532 38.487 -0.022 0.000 0.958 19 N HN 0.282 nan 8.380 nan 0.000 0.445 20 R N 0.514 121.004 120.500 -0.016 0.000 2.290 20 R HA 0.083 4.423 4.340 -0.000 0.000 0.197 20 R C 0.605 176.920 176.300 0.025 0.000 0.913 20 R CA -0.092 56.012 56.100 0.007 0.000 1.040 20 R CB 0.414 30.719 30.300 0.009 0.000 0.992 20 R HN 0.022 nan 8.270 nan 0.000 0.500 21 V N -1.223 118.680 119.914 -0.020 0.000 2.715 21 V HA 0.184 4.304 4.120 -0.000 0.000 0.299 21 V C -0.671 175.415 176.094 -0.013 0.000 1.054 21 V CA -0.765 61.526 62.300 -0.015 0.000 1.077 21 V CB 0.771 32.518 31.823 -0.126 0.000 0.972 21 V HN 0.250 nan 8.190 nan 0.000 0.484 22 W N 5.793 127.042 121.300 -0.084 0.000 2.600 22 W HA 0.745 5.405 4.660 0.000 0.000 0.325 22 W C -1.678 174.971 176.519 0.216 0.000 1.034 22 W CA -1.215 56.116 57.345 -0.024 0.000 1.226 22 W CB 1.787 31.262 29.460 0.025 0.000 1.379 22 W HN 0.525 nan 8.180 nan 0.000 0.466 23 F N 5.558 125.141 119.950 -0.612 0.000 2.427 23 F HA 0.224 4.751 4.527 -0.000 0.000 0.346 23 F C 0.631 175.651 175.800 -1.299 0.000 1.120 23 F CA -1.796 55.799 58.000 -0.675 0.000 1.033 23 F CB 0.995 39.780 39.000 -0.357 0.000 1.126 23 F HN 0.322 nan 8.300 nan 0.000 0.462 24 N N 5.492 123.580 118.700 -1.021 0.000 2.434 24 N HA 0.035 4.775 4.740 -0.000 0.000 0.268 24 N C -1.825 173.436 175.510 -0.415 0.000 1.256 24 N CA -1.052 51.442 53.050 -0.928 0.000 0.914 24 N CB 1.189 39.489 38.487 -0.312 0.000 1.088 24 N HN 0.206 nan 8.380 nan 0.000 0.478 25 P HA -0.121 nan 4.420 nan 0.000 0.220 25 P C 0.093 177.344 177.300 -0.082 0.000 1.144 25 P CA 1.325 64.341 63.100 -0.140 0.000 0.800 25 P CB 0.260 31.923 31.700 -0.062 0.000 0.772 26 E N -1.014 119.149 120.200 -0.063 0.000 2.489 26 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 26 E C 0.801 177.372 176.600 -0.049 0.000 1.057 26 E CA 0.162 56.543 56.400 -0.032 0.000 0.866 26 E CB 0.036 29.738 29.700 0.003 0.000 0.916 26 E HN 0.312 nan 8.360 nan 0.000 0.500 27 R N 0.579 121.027 120.500 -0.087 0.000 2.727 27 R HA 0.179 4.519 4.340 -0.000 0.000 0.410 27 R C 0.918 177.142 176.300 -0.127 0.000 1.101 27 R CA -0.063 55.980 56.100 -0.096 0.000 1.045 27 R CB 0.376 30.617 30.300 -0.098 0.000 1.380 27 R HN 0.122 nan 8.270 nan 0.000 0.587 28 Q N 0.411 120.148 119.800 -0.105 0.000 2.030 28 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 28 Q C 2.114 178.058 176.000 -0.093 0.000 0.986 28 Q CA 1.911 57.655 55.803 -0.099 0.000 0.843 28 Q CB -0.144 28.558 28.738 -0.059 0.000 0.904 28 Q HN 0.497 nan 8.270 nan 0.000 0.420 29 G N 1.708 110.466 108.800 -0.069 0.000 2.513 29 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 29 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 29 G C 1.031 175.888 174.900 -0.071 0.000 1.160 29 G CA 1.375 46.439 45.100 -0.059 0.000 0.767 29 G HN 0.277 nan 8.290 nan 0.000 0.571 30 D N 0.551 120.902 120.400 -0.082 0.000 2.097 30 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 30 D C 2.650 178.875 176.300 -0.124 0.000 0.984 30 D CA 0.630 54.577 54.000 -0.088 0.000 0.826 30 D CB -0.163 40.587 40.800 -0.082 0.000 0.973 30 D HN 0.364 nan 8.370 nan 0.000 0.460 31 I N 1.662 122.122 120.570 -0.184 0.000 2.208 31 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 31 I C 2.615 178.615 176.117 -0.195 0.000 1.097 31 I CA 0.885 62.019 61.300 -0.276 0.000 1.363 31 I CB -0.321 37.384 38.000 -0.491 0.000 1.051 31 I HN -0.091 nan 8.210 nan 0.000 0.413 32 A N 0.499 123.237 122.820 -0.135 0.000 1.948 32 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 32 A C 1.841 179.385 177.584 -0.067 0.000 1.177 32 A CA 2.173 54.161 52.037 -0.081 0.000 0.636 32 A CB -0.546 18.419 19.000 -0.058 0.000 0.815 32 A HN 0.402 nan 8.150 nan 0.000 0.449 33 D N -0.123 120.234 120.400 -0.071 0.000 2.355 33 D HA 0.213 4.853 4.640 -0.000 0.000 0.218 33 D C 0.799 177.066 176.300 -0.056 0.000 1.004 33 D CA 0.822 54.789 54.000 -0.054 0.000 0.880 33 D CB -0.229 40.542 40.800 -0.048 0.000 0.911 33 D HN 0.424 nan 8.370 nan 0.000 0.528 34 A N 1.109 123.882 122.820 -0.078 0.000 2.444 34 A HA 0.157 4.477 4.320 -0.000 0.000 0.273 34 A C 1.012 178.568 177.584 -0.046 0.000 1.136 34 A CA -0.030 51.965 52.037 -0.071 0.000 0.799 34 A CB 0.135 19.070 19.000 -0.109 0.000 1.081 34 A HN 0.000 nan 8.150 nan 0.000 0.509 35 I N 1.709 122.260 120.570 -0.031 0.000 4.032 35 I HA 0.040 4.210 4.170 -0.000 0.000 0.313 35 I C 1.411 177.522 176.117 -0.010 0.000 1.272 35 I CA 1.366 62.655 61.300 -0.018 0.000 1.307 35 I CB -0.482 37.510 38.000 -0.015 0.000 1.155 35 I HN 0.711 nan 8.210 nan 0.000 0.431 36 T N -2.252 112.295 114.554 -0.011 0.000 2.940 36 T HA 0.432 4.782 4.350 -0.000 0.000 0.288 36 T C 1.100 175.799 174.700 -0.001 0.000 1.033 36 T CA -0.547 61.550 62.100 -0.004 0.000 1.033 36 T CB 2.336 71.201 68.868 -0.005 0.000 1.079 36 T HN -0.041 nan 8.240 nan 0.000 0.496 37 R N 0.214 120.717 120.500 0.005 0.000 2.103 37 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 37 R C 2.256 178.560 176.300 0.007 0.000 1.142 37 R CA 1.837 57.944 56.100 0.011 0.000 0.960 37 R CB -0.363 29.945 30.300 0.014 0.000 0.858 37 R HN 0.789 nan 8.270 nan 0.000 0.439 38 E N 0.762 120.964 120.200 0.003 0.000 2.110 38 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 38 E C 1.243 177.840 176.600 -0.005 0.000 0.988 38 E CA 1.607 58.008 56.400 0.001 0.000 0.804 38 E CB -0.136 29.564 29.700 -0.000 0.000 0.745 38 E HN 0.210 nan 8.360 nan 0.000 0.458 39 D N -0.648 119.745 120.400 -0.011 0.000 2.144 39 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 39 D C 1.968 178.251 176.300 -0.029 0.000 0.984 39 D CA 1.105 55.091 54.000 -0.023 0.000 0.834 39 D CB -0.209 40.573 40.800 -0.030 0.000 0.955 39 D HN 0.122 nan 8.370 nan 0.000 0.465 40 V N 1.318 121.220 119.914 -0.020 0.000 2.261 40 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 40 V C 2.441 178.536 176.094 0.001 0.000 1.047 40 V CA 1.583 63.873 62.300 -0.017 0.000 1.015 40 V CB -0.394 31.436 31.823 0.011 0.000 0.642 40 V HN 0.161 nan 8.190 nan 0.000 0.446 41 R N -0.053 120.453 120.500 0.011 0.000 2.139 41 R HA -0.245 4.095 4.340 -0.000 0.000 0.243 41 R C 2.298 178.606 176.300 0.012 0.000 1.145 41 R CA 1.837 57.948 56.100 0.018 0.000 0.976 41 R CB -0.388 29.921 30.300 0.016 0.000 0.866 41 R HN 0.652 nan 8.270 nan 0.000 0.449 42 E N 1.127 121.328 120.200 0.001 0.000 2.072 42 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 42 E C 1.939 178.537 176.600 -0.004 0.000 0.985 42 E CA 0.768 57.167 56.400 -0.002 0.000 0.801 42 E CB 0.069 29.763 29.700 -0.010 0.000 0.750 42 E HN 0.289 nan 8.360 nan 0.000 0.452 43 L N 0.189 121.401 121.223 -0.018 0.000 2.291 43 L HA -0.098 4.242 4.340 -0.000 0.000 0.214 43 L C 2.325 179.202 176.870 0.011 0.000 1.120 43 L CA 0.165 54.989 54.840 -0.027 0.000 0.799 43 L CB 0.028 42.036 42.059 -0.085 0.000 0.925 43 L HN 0.101 nan 8.230 nan 0.000 0.446 44 V N -0.290 119.640 119.914 0.027 0.000 2.358 44 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 44 V C 1.913 178.040 176.094 0.056 0.000 1.047 44 V CA 1.747 64.084 62.300 0.061 0.000 1.035 44 V CB -0.385 31.476 31.823 0.062 0.000 0.658 44 V HN 0.438 nan 8.190 nan 0.000 0.452 45 D N -0.083 120.338 120.400 0.036 0.000 2.264 45 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 45 D C 1.858 178.177 176.300 0.032 0.000 0.966 45 D CA 0.861 54.879 54.000 0.031 0.000 0.864 45 D CB -0.065 40.747 40.800 0.020 0.000 0.933 45 D HN 0.567 nan 8.370 nan 0.000 0.499 46 E N -0.392 119.828 120.200 0.033 0.000 2.479 46 E HA 0.213 4.563 4.350 -0.000 0.000 0.193 46 E C 1.161 177.798 176.600 0.060 0.000 1.049 46 E CA 0.126 56.547 56.400 0.035 0.000 0.870 46 E CB 0.407 30.120 29.700 0.021 0.000 0.944 46 E HN 0.195 nan 8.360 nan 0.000 0.492 47 G N 1.204 110.052 108.800 0.080 0.000 2.166 47 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.260 47 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.260 47 G C 0.996 176.024 174.900 0.214 0.000 0.986 47 G CA 0.444 45.620 45.100 0.127 0.000 0.683 47 G HN 0.438 nan 8.290 nan 0.000 0.527 48 A N -0.921 121.989 122.820 0.150 0.000 2.067 48 A HA 0.577 4.896 4.320 -0.000 0.000 0.217 48 A C 1.097 178.776 177.584 0.159 0.000 1.156 48 A CA 1.167 53.278 52.037 0.123 0.000 0.683 48 A CB 0.123 19.119 19.000 -0.007 0.000 0.808 48 A HN 0.789 nan 8.150 nan 0.000 0.455 49 I N -0.058 120.638 120.570 0.210 0.000 2.466 49 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 49 I C -0.712 175.616 176.117 0.351 0.000 1.026 49 I CA -0.394 61.097 61.300 0.318 0.000 1.078 49 I CB 1.820 39.939 38.000 0.198 0.000 1.249 49 I HN 0.281 nan 8.210 nan 0.000 0.429 50 Q N 3.818 123.893 119.800 0.458 0.000 2.615 50 Q HA 0.805 5.145 4.340 -0.000 0.000 0.298 50 Q C -1.246 174.891 176.000 0.228 0.000 1.023 50 Q CA -1.102 54.868 55.803 0.279 0.000 0.768 50 Q CB 2.899 31.750 28.738 0.187 0.000 1.500 50 Q HN 0.726 nan 8.270 nan 0.000 0.441 51 A N 1.351 124.238 122.820 0.112 0.000 2.291 51 A HA 0.524 4.844 4.320 -0.000 0.000 0.311 51 A C -0.746 176.851 177.584 0.022 0.000 1.224 51 A CA -0.518 51.564 52.037 0.075 0.000 0.821 51 A CB 0.782 19.815 19.000 0.055 0.000 1.172 51 A HN 0.552 nan 8.150 nan 0.000 0.494 52 K N 1.262 121.674 120.400 0.019 0.000 2.344 52 K HA 0.130 4.450 4.320 -0.000 0.000 0.260 52 K C -0.412 176.177 176.600 -0.019 0.000 0.988 52 K CA 0.458 56.731 56.287 -0.023 0.000 0.909 52 K CB 0.319 32.816 32.500 -0.005 0.000 0.968 52 K HN 0.709 nan 8.250 nan 0.000 0.505 53 D N 1.817 122.199 120.400 -0.031 0.000 2.210 53 D HA 0.090 4.730 4.640 -0.000 0.000 0.249 53 D C -0.543 175.748 176.300 -0.014 0.000 1.062 53 D CA -0.321 53.666 54.000 -0.022 0.000 0.891 53 D CB 1.188 41.971 40.800 -0.028 0.000 1.186 53 D HN 0.372 nan 8.370 nan 0.000 0.432 54 K N 0.659 121.053 120.400 -0.009 0.000 2.249 54 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 54 K C 0.270 176.865 176.600 -0.008 0.000 1.033 54 K CA -0.746 55.537 56.287 -0.007 0.000 0.946 54 K CB 1.459 33.957 32.500 -0.003 0.000 1.005 54 K HN 0.289 nan 8.250 nan 0.000 0.469 55 K N 0.598 120.994 120.400 -0.007 0.000 2.127 55 K HA 0.526 4.846 4.320 -0.000 0.000 0.240 55 K C -0.313 176.284 176.600 -0.005 0.000 1.024 55 K CA -0.867 55.415 56.287 -0.007 0.000 0.918 55 K CB 1.223 33.719 32.500 -0.007 0.000 1.108 55 K HN 0.730 nan 8.250 nan 0.000 0.485 56 G N 0.647 109.444 108.800 -0.005 0.000 2.667 56 G HA2 0.256 4.216 3.960 -0.000 0.000 0.298 56 G HA3 0.256 4.216 3.960 -0.000 0.000 0.298 56 G C -1.504 173.394 174.900 -0.003 0.000 1.377 56 G CA -1.027 44.071 45.100 -0.003 0.000 0.964 56 G HN 0.568 nan 8.290 nan 0.000 0.493 57 N N 0.629 119.327 118.700 -0.002 0.000 2.497 57 N HA 0.263 5.003 4.740 -0.000 0.000 0.268 57 N C 0.374 175.883 175.510 -0.001 0.000 1.171 57 N CA 0.057 53.106 53.050 -0.002 0.000 0.948 57 N CB 1.222 39.709 38.487 -0.001 0.000 1.069 57 N HN 0.317 nan 8.380 nan 0.000 0.460 58 S N 1.714 117.413 115.700 -0.002 0.000 2.510 58 S HA 0.113 4.583 4.470 -0.000 0.000 0.279 58 S C 1.199 175.799 174.600 -0.000 0.000 1.284 58 S CA -0.287 57.913 58.200 -0.001 0.000 1.059 58 S CB 0.618 63.817 63.200 -0.002 0.000 0.901 58 S HN 0.376 nan 8.310 nan 0.000 0.491 59 R N 2.206 122.705 120.500 -0.000 0.000 2.426 59 R HA 0.119 4.459 4.340 -0.000 0.000 0.263 59 R C 1.972 178.273 176.300 0.001 0.000 0.961 59 R CA -0.055 56.046 56.100 0.001 0.000 1.086 59 R CB -0.079 30.222 30.300 0.001 0.000 1.186 59 R HN 0.785 nan 8.270 nan 0.000 0.537 60 G N 1.554 110.354 108.800 0.001 0.000 2.453 60 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 60 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 60 G C 1.384 176.285 174.900 0.003 0.000 1.201 60 G CA 0.297 45.398 45.100 0.002 0.000 0.784 60 G HN 0.266 nan 8.290 nan 0.000 0.545 61 R N 0.711 121.213 120.500 0.003 0.000 2.152 61 R HA 0.080 4.420 4.340 -0.000 0.000 0.232 61 R C 2.885 179.188 176.300 0.006 0.000 1.117 61 R CA 0.961 57.064 56.100 0.004 0.000 0.981 61 R CB -0.340 29.962 30.300 0.004 0.000 0.870 61 R HN 0.359 nan 8.270 nan 0.000 0.451 62 A N 1.481 124.303 122.820 0.005 0.000 1.898 62 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 62 A C 2.097 179.684 177.584 0.006 0.000 1.181 62 A CA 0.996 53.036 52.037 0.005 0.000 0.620 62 A CB -0.255 18.747 19.000 0.004 0.000 0.819 62 A HN 0.192 nan 8.150 nan 0.000 0.442 63 R N -0.276 120.226 120.500 0.005 0.000 2.075 63 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 63 R C 2.144 178.448 176.300 0.007 0.000 1.126 63 R CA 1.537 57.640 56.100 0.005 0.000 0.963 63 R CB -0.325 29.977 30.300 0.003 0.000 0.858 63 R HN 0.663 nan 8.270 nan 0.000 0.435 64 E N 0.261 120.467 120.200 0.009 0.000 2.058 64 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 64 E C 2.121 178.732 176.600 0.018 0.000 0.997 64 E CA 0.988 57.396 56.400 0.013 0.000 0.801 64 E CB -0.109 29.599 29.700 0.013 0.000 0.746 64 E HN 0.229 nan 8.360 nan 0.000 0.450 65 R N 1.121 121.631 120.500 0.016 0.000 2.083 65 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 65 R C 2.286 178.597 176.300 0.018 0.000 1.137 65 R CA 1.739 57.851 56.100 0.020 0.000 0.951 65 R CB -0.087 30.223 30.300 0.015 0.000 0.851 65 R HN 0.189 nan 8.270 nan 0.000 0.434 66 Q N 0.047 119.854 119.800 0.011 0.000 2.173 66 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 66 Q C 2.038 178.040 176.000 0.004 0.000 0.989 66 Q CA 2.033 57.840 55.803 0.007 0.000 0.872 66 Q CB 0.037 28.777 28.738 0.004 0.000 0.909 66 Q HN 0.365 nan 8.270 nan 0.000 0.420 67 K N 0.143 120.548 120.400 0.007 0.000 2.007 67 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 67 K C 2.040 178.642 176.600 0.004 0.000 1.047 67 K CA 0.777 57.067 56.287 0.004 0.000 0.937 67 K CB 0.058 32.564 32.500 0.010 0.000 0.718 67 K HN 0.008 nan 8.250 nan 0.000 0.438 68 K N 0.975 121.393 120.400 0.030 0.000 2.074 68 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 68 K C 2.071 178.683 176.600 0.020 0.000 1.048 68 K CA 1.453 57.778 56.287 0.064 0.000 0.926 68 K CB -0.244 32.318 32.500 0.104 0.000 0.713 68 K HN 0.190 nan 8.250 nan 0.000 0.444 69 R N 0.141 120.651 120.500 0.016 0.000 2.189 69 R HA 0.025 4.365 4.340 -0.000 0.000 0.218 69 R C 2.190 178.473 176.300 -0.028 0.000 1.074 69 R CA 0.824 56.926 56.100 0.002 0.000 0.991 69 R CB -0.135 30.172 30.300 0.011 0.000 0.883 69 R HN 0.163 nan 8.270 nan 0.000 0.457 70 A N 1.203 124.003 122.820 -0.033 0.000 2.072 70 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 70 A C 1.964 179.506 177.584 -0.070 0.000 1.156 70 A CA 0.972 52.986 52.037 -0.039 0.000 0.701 70 A CB 0.009 18.993 19.000 -0.026 0.000 0.816 70 A HN 0.091 nan 8.150 nan 0.000 0.458 71 K N -1.039 119.295 120.400 -0.111 0.000 2.379 71 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 71 K C 0.874 177.288 176.600 -0.309 0.000 1.031 71 K CA 1.207 57.382 56.287 -0.188 0.000 1.037 71 K CB -0.049 32.332 32.500 -0.198 0.000 0.824 71 K HN 0.748 nan 8.250 nan 0.000 0.516 72 G N 0.297 108.946 108.800 -0.251 0.000 2.154 72 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.186 72 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.186 72 G C -0.593 174.230 174.900 -0.128 0.000 1.000 72 G CA -0.077 44.901 45.100 -0.204 0.000 0.664 72 G HN 0.371 nan 8.290 nan 0.000 0.513 73 H N -0.154 118.917 119.070 0.002 0.000 2.615 73 H HA 0.595 5.151 4.556 -0.000 0.000 0.346 73 H C 1.107 176.436 175.328 0.002 0.000 1.200 73 H CA 0.241 56.291 56.048 0.002 0.000 1.264 73 H CB 0.576 30.339 29.762 0.001 0.000 1.699 73 H HN 0.357 nan 8.280 nan 0.000 0.567 74 Q N 0.018 119.905 119.800 0.145 0.000 2.468 74 Q HA -0.202 4.138 4.340 -0.000 0.000 0.289 74 Q C -0.360 175.671 176.000 0.052 0.000 1.299 74 Q CA 0.710 56.555 55.803 0.070 0.000 0.838 74 Q CB -1.143 27.631 28.738 0.061 0.000 1.195 74 Q HN 0.569 nan 8.270 nan 0.000 0.456 75 K N -0.739 119.692 120.400 0.052 0.000 2.761 75 K HA 0.200 4.520 4.320 -0.000 0.000 0.196 75 K C 0.545 177.163 176.600 0.030 0.000 1.134 75 K CA 0.230 56.538 56.287 0.035 0.000 1.082 75 K CB 1.253 33.772 32.500 0.031 0.000 0.768 75 K HN 0.276 nan 8.250 nan 0.000 0.475 76 G N 0.372 109.189 108.800 0.030 0.000 2.606 76 G HA2 0.278 4.238 3.960 -0.000 0.000 0.252 76 G HA3 0.278 4.238 3.960 -0.000 0.000 0.252 76 G C 1.162 176.071 174.900 0.016 0.000 1.206 76 G CA 0.097 45.211 45.100 0.023 0.000 0.861 76 G HN 0.136 nan 8.290 nan 0.000 0.561 77 A N 0.413 123.241 122.820 0.013 0.000 2.009 77 A HA -0.092 4.228 4.320 -0.000 0.000 0.222 77 A C 2.467 180.056 177.584 0.008 0.000 1.175 77 A CA 2.477 54.520 52.037 0.010 0.000 0.651 77 A CB -0.853 18.151 19.000 0.008 0.000 0.815 77 A HN 1.279 nan 8.150 nan 0.000 0.459 78 G N -2.166 106.639 108.800 0.008 0.000 2.776 78 G HA2 0.186 4.146 3.960 -0.000 0.000 0.209 78 G HA3 0.186 4.146 3.960 -0.000 0.000 0.209 78 G C 1.057 175.962 174.900 0.007 0.000 1.145 78 G CA 0.979 46.083 45.100 0.006 0.000 0.791 78 G HN 0.481 nan 8.290 nan 0.000 0.530 79 S N -0.780 114.926 115.700 0.010 0.000 2.666 79 S HA 0.269 4.739 4.470 -0.000 0.000 0.239 79 S C 0.802 175.408 174.600 0.011 0.000 1.031 79 S CA -0.540 57.667 58.200 0.011 0.000 1.015 79 S CB 0.734 63.943 63.200 0.015 0.000 0.981 79 S HN 0.324 nan 8.310 nan 0.000 0.547 80 R N 0.772 121.278 120.500 0.010 0.000 2.486 80 R HA 0.507 4.847 4.340 -0.000 0.000 0.286 80 R C 0.396 176.701 176.300 0.007 0.000 0.999 80 R CA -0.378 55.727 56.100 0.009 0.000 0.993 80 R CB 0.793 31.098 30.300 0.009 0.000 1.084 80 R HN -0.131 nan 8.270 nan 0.000 0.487 81 K N 0.113 120.517 120.400 0.006 0.000 2.504 81 K HA 0.220 4.540 4.320 -0.000 0.000 0.203 81 K C 0.413 177.016 176.600 0.005 0.000 1.350 81 K CA 0.358 56.648 56.287 0.005 0.000 0.953 81 K CB 1.008 33.511 32.500 0.005 0.000 1.243 81 K HN 0.700 nan 8.250 nan 0.000 0.534 82 G N 0.638 109.441 108.800 0.005 0.000 2.477 82 G HA2 0.332 4.292 3.960 -0.000 0.000 0.304 82 G HA3 0.332 4.292 3.960 -0.000 0.000 0.304 82 G C -0.822 174.081 174.900 0.005 0.000 1.175 82 G CA -0.361 44.742 45.100 0.005 0.000 0.907 82 G HN 0.010 nan 8.290 nan 0.000 0.509 83 K N -0.189 120.214 120.400 0.004 0.000 2.286 83 K HA 0.387 4.707 4.320 -0.000 0.000 0.256 83 K C 1.527 178.131 176.600 0.006 0.000 0.999 83 K CA 0.659 56.948 56.287 0.004 0.000 0.908 83 K CB 0.694 33.196 32.500 0.003 0.000 0.981 83 K HN 0.400 nan 8.250 nan 0.000 0.500 84 A N 2.140 124.964 122.820 0.006 0.000 1.851 84 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 84 A C 2.069 179.658 177.584 0.009 0.000 1.195 84 A CA 2.214 54.256 52.037 0.008 0.000 0.622 84 A CB -1.609 17.396 19.000 0.008 0.000 0.831 84 A HN 0.873 nan 8.150 nan 0.000 0.444 85 G N -1.107 107.698 108.800 0.008 0.000 2.537 85 G HA2 0.030 3.990 3.960 -0.000 0.000 0.220 85 G HA3 0.030 3.990 3.960 -0.000 0.000 0.220 85 G C 1.442 176.348 174.900 0.010 0.000 1.111 85 G CA 1.468 46.573 45.100 0.009 0.000 0.748 85 G HN 0.853 nan 8.290 nan 0.000 0.564 86 A N 0.524 123.349 122.820 0.008 0.000 1.911 86 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 86 A C 2.395 179.985 177.584 0.009 0.000 1.189 86 A CA 0.963 53.005 52.037 0.008 0.000 0.639 86 A CB -0.164 18.839 19.000 0.006 0.000 0.839 86 A HN 0.309 nan 8.150 nan 0.000 0.449 87 R N -1.046 119.459 120.500 0.009 0.000 2.148 87 R HA 0.012 4.352 4.340 -0.000 0.000 0.227 87 R C 0.759 177.065 176.300 0.011 0.000 1.103 87 R CA 1.163 57.269 56.100 0.010 0.000 0.983 87 R CB 0.050 30.355 30.300 0.009 0.000 0.874 87 R HN 0.619 nan 8.270 nan 0.000 0.451 88 Q N 0.642 120.450 119.800 0.014 0.000 2.275 88 Q HA 0.103 4.443 4.340 -0.000 0.000 0.258 88 Q C -1.512 174.501 176.000 0.022 0.000 0.960 88 Q CA -0.501 55.312 55.803 0.017 0.000 0.801 88 Q CB 1.291 30.040 28.738 0.018 0.000 1.302 88 Q HN -0.004 nan 8.270 nan 0.000 0.433 89 N N 2.460 121.175 118.700 0.024 0.000 2.406 89 N HA -0.053 4.687 4.740 -0.000 0.000 0.274 89 N C 0.901 176.438 175.510 0.044 0.000 1.249 89 N CA 0.842 53.910 53.050 0.029 0.000 0.951 89 N CB 0.985 39.489 38.487 0.029 0.000 1.241 89 N HN 0.813 nan 8.380 nan 0.000 0.485 90 S N 4.352 120.077 115.700 0.041 0.000 2.372 90 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 90 S C 1.726 176.383 174.600 0.096 0.000 1.044 90 S CA 0.970 59.205 58.200 0.058 0.000 1.050 90 S CB -0.234 62.985 63.200 0.033 0.000 0.901 90 S HN 0.619 nan 8.310 nan 0.000 0.447 91 K N 1.213 121.660 120.400 0.078 0.000 2.057 91 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 91 K C 2.325 179.030 176.600 0.176 0.000 1.049 91 K CA 1.843 58.203 56.287 0.123 0.000 0.931 91 K CB -0.450 32.093 32.500 0.071 0.000 0.714 91 K HN 0.667 nan 8.250 nan 0.000 0.440 92 E N 0.331 120.595 120.200 0.106 0.000 2.118 92 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 92 E C 1.554 178.196 176.600 0.071 0.000 0.992 92 E CA 1.599 58.047 56.400 0.079 0.000 0.804 92 E CB -0.022 29.707 29.700 0.048 0.000 0.741 92 E HN 0.288 nan 8.360 nan 0.000 0.458 93 D N -0.361 120.091 120.400 0.087 0.000 2.149 93 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 93 D C 1.574 177.923 176.300 0.081 0.000 0.972 93 D CA 0.978 55.018 54.000 0.067 0.000 0.835 93 D CB -0.278 40.565 40.800 0.073 0.000 0.966 93 D HN 0.387 nan 8.370 nan 0.000 0.476 94 W N 1.660 122.953 121.300 -0.011 0.000 2.402 94 W HA -0.096 4.564 4.660 -0.000 0.000 0.286 94 W C 1.301 177.810 176.519 -0.016 0.000 1.221 94 W CA 1.043 58.378 57.345 -0.016 0.000 1.257 94 W CB -0.117 29.330 29.460 -0.021 0.000 1.120 94 W HN 0.047 nan 8.180 nan 0.000 0.551 95 E N 0.411 120.541 120.200 -0.116 0.000 2.106 95 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 95 E C 2.395 178.840 176.600 -0.258 0.000 0.984 95 E CA 1.567 57.834 56.400 -0.223 0.000 0.806 95 E CB -0.440 29.262 29.700 0.003 0.000 0.750 95 E HN 0.085 nan 8.360 nan 0.000 0.458 96 S N 0.727 116.335 115.700 -0.153 0.000 2.344 96 S HA -0.187 4.283 4.470 -0.000 0.000 0.217 96 S C 1.963 176.446 174.600 -0.195 0.000 1.033 96 S CA 1.188 59.310 58.200 -0.129 0.000 1.017 96 S CB -0.035 63.125 63.200 -0.067 0.000 0.941 96 S HN 0.134 nan 8.310 nan 0.000 0.430 97 R N 0.392 120.762 120.500 -0.217 0.000 2.103 97 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 97 R C 2.312 178.390 176.300 -0.370 0.000 1.132 97 R CA 1.803 57.760 56.100 -0.238 0.000 0.925 97 R CB -0.797 29.396 30.300 -0.179 0.000 0.842 97 R HN 0.390 nan 8.270 nan 0.000 0.430 98 I N 1.363 121.503 120.570 -0.718 0.000 2.248 98 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 98 I C 2.202 178.072 176.117 -0.411 0.000 1.107 98 I CA 1.607 62.448 61.300 -0.765 0.000 1.373 98 I CB -0.482 36.676 38.000 -1.402 0.000 1.055 98 I HN 0.215 nan 8.210 nan 0.000 0.418 99 R N 0.001 120.307 120.500 -0.324 0.000 2.075 99 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 99 R C 2.338 178.567 176.300 -0.119 0.000 1.126 99 R CA 1.429 57.426 56.100 -0.171 0.000 0.963 99 R CB -0.364 29.860 30.300 -0.126 0.000 0.858 99 R HN 0.405 nan 8.270 nan 0.000 0.435 100 A N 1.330 124.073 122.820 -0.128 0.000 1.859 100 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 100 A C 2.062 179.600 177.584 -0.076 0.000 1.198 100 A CA 1.611 53.597 52.037 -0.086 0.000 0.629 100 A CB -0.697 18.252 19.000 -0.085 0.000 0.830 100 A HN 0.359 nan 8.150 nan 0.000 0.446 101 Q N -1.072 118.665 119.800 -0.106 0.000 2.181 101 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 101 Q C 2.310 178.278 176.000 -0.054 0.000 0.980 101 Q CA 1.656 57.407 55.803 -0.088 0.000 0.862 101 Q CB -0.170 28.514 28.738 -0.090 0.000 0.905 101 Q HN 0.611 nan 8.270 nan 0.000 0.429 102 R N -0.678 119.786 120.500 -0.060 0.000 2.153 102 R HA -0.014 4.326 4.340 -0.000 0.000 0.218 102 R C 2.113 178.480 176.300 0.112 0.000 1.072 102 R CA 1.262 57.385 56.100 0.037 0.000 0.990 102 R CB 0.118 30.426 30.300 0.013 0.000 0.889 102 R HN 0.154 nan 8.270 nan 0.000 0.452 103 T N 0.781 115.361 114.554 0.043 0.000 2.857 103 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 103 T C 1.554 176.283 174.700 0.047 0.000 1.048 103 T CA 1.108 63.236 62.100 0.046 0.000 1.139 103 T CB 0.012 68.886 68.868 0.010 0.000 0.874 103 T HN 0.043 nan 8.240 nan 0.000 0.455 104 K N 1.828 122.243 120.400 0.026 0.000 1.978 104 K HA 0.032 4.352 4.320 -0.000 0.000 0.214 104 K C 2.038 178.674 176.600 0.059 0.000 1.049 104 K CA 1.464 57.762 56.287 0.017 0.000 0.939 104 K CB -0.987 31.502 32.500 -0.019 0.000 0.721 104 K HN 0.260 nan 8.250 nan 0.000 0.441 105 L N 0.529 121.815 121.223 0.104 0.000 2.137 105 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 105 L C 2.780 179.822 176.870 0.286 0.000 1.085 105 L CA 1.732 56.708 54.840 0.225 0.000 0.760 105 L CB -0.522 41.716 42.059 0.298 0.000 0.893 105 L HN 0.318 nan 8.230 nan 0.000 0.434 106 R N 0.539 121.180 120.500 0.235 0.000 2.075 106 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 106 R C 2.107 178.398 176.300 -0.016 0.000 1.126 106 R CA 1.544 57.699 56.100 0.092 0.000 0.963 106 R CB -0.017 30.347 30.300 0.107 0.000 0.858 106 R HN 0.463 nan 8.270 nan 0.000 0.435 107 E N 0.536 120.744 120.200 0.013 0.000 2.047 107 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 107 E C 2.129 178.718 176.600 -0.019 0.000 0.987 107 E CA 1.230 57.624 56.400 -0.010 0.000 0.799 107 E CB -0.138 29.561 29.700 -0.001 0.000 0.752 107 E HN 0.345 nan 8.360 nan 0.000 0.449 108 L N 0.821 122.046 121.223 0.002 0.000 2.127 108 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 108 L C 2.752 179.609 176.870 -0.022 0.000 1.089 108 L CA 1.016 55.858 54.840 0.002 0.000 0.757 108 L CB -0.434 41.642 42.059 0.029 0.000 0.899 108 L HN 0.110 nan 8.230 nan 0.000 0.434 109 R N 0.436 120.897 120.500 -0.065 0.000 2.061 109 R HA -0.154 4.186 4.340 -0.000 0.000 0.230 109 R C 1.956 178.180 176.300 -0.127 0.000 1.140 109 R CA 1.888 57.896 56.100 -0.154 0.000 0.940 109 R CB -0.123 29.915 30.300 -0.437 0.000 0.839 109 R HN 0.309 nan 8.270 nan 0.000 0.429 110 D N 0.390 120.716 120.400 -0.124 0.000 2.149 110 D HA -0.223 4.417 4.640 -0.000 0.000 0.198 110 D C 1.609 177.875 176.300 -0.058 0.000 0.990 110 D CA 1.262 55.209 54.000 -0.089 0.000 0.839 110 D CB -0.314 40.442 40.800 -0.074 0.000 0.948 110 D HN 0.497 nan 8.370 nan 0.000 0.460 111 E N 0.187 120.359 120.200 -0.047 0.000 2.333 111 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 111 E C 1.282 177.865 176.600 -0.028 0.000 1.007 111 E CA 0.993 57.375 56.400 -0.031 0.000 0.845 111 E CB -0.025 29.662 29.700 -0.023 0.000 0.766 111 E HN 0.328 nan 8.360 nan 0.000 0.507 112 G N -0.510 108.270 108.800 -0.034 0.000 2.234 112 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.235 112 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.235 112 G C 1.112 176.003 174.900 -0.015 0.000 0.997 112 G CA 0.627 45.712 45.100 -0.026 0.000 0.623 112 G HN 0.356 nan 8.290 nan 0.000 0.514 113 T N 0.745 115.293 114.554 -0.011 0.000 2.803 113 T HA 0.155 4.505 4.350 -0.000 0.000 0.269 113 T C 1.052 175.758 174.700 0.010 0.000 1.052 113 T CA 1.323 63.422 62.100 -0.001 0.000 1.136 113 T CB -0.007 68.861 68.868 0.000 0.000 0.864 113 T HN 0.425 nan 8.240 nan 0.000 0.467 114 L N 1.408 122.640 121.223 0.015 0.000 2.365 114 L HA 0.445 4.785 4.340 -0.000 0.000 0.273 114 L C 0.202 177.090 176.870 0.031 0.000 1.000 114 L CA -0.981 53.885 54.840 0.042 0.000 0.819 114 L CB 1.947 44.062 42.059 0.093 0.000 1.284 114 L HN 0.041 nan 8.230 nan 0.000 0.418 115 S N -0.264 115.464 115.700 0.047 0.000 2.565 115 S HA 0.095 4.565 4.470 -0.000 0.000 0.274 115 S C 1.151 175.795 174.600 0.074 0.000 1.309 115 S CA -0.202 58.021 58.200 0.038 0.000 1.043 115 S CB 1.493 64.716 63.200 0.038 0.000 0.939 115 S HN 0.742 nan 8.310 nan 0.000 0.504 116 S N 1.948 117.673 115.700 0.042 0.000 2.512 116 S HA -0.189 4.281 4.470 -0.000 0.000 0.253 116 S C 1.600 176.293 174.600 0.155 0.000 0.984 116 S CA 1.170 59.419 58.200 0.083 0.000 0.962 116 S CB -1.077 62.136 63.200 0.022 0.000 0.747 116 S HN 1.093 nan 8.310 nan 0.000 0.525 117 S N 0.808 116.576 115.700 0.114 0.000 2.475 117 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 117 S C 1.871 176.540 174.600 0.114 0.000 1.042 117 S CA -0.072 58.188 58.200 0.099 0.000 0.935 117 S CB -0.387 62.853 63.200 0.065 0.000 0.801 117 S HN 0.600 nan 8.310 nan 0.000 0.509 118 Q N 0.084 119.960 119.800 0.127 0.000 2.049 118 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 118 Q C 1.949 178.051 176.000 0.169 0.000 0.971 118 Q CA 1.511 57.392 55.803 0.129 0.000 0.833 118 Q CB -0.526 28.278 28.738 0.110 0.000 0.896 118 Q HN 0.706 nan 8.270 nan 0.000 0.434 119 Y N 2.099 122.436 120.300 0.062 0.000 2.030 119 Y HA -0.356 4.194 4.550 -0.000 0.000 0.274 119 Y C 2.503 178.470 175.900 0.113 0.000 1.153 119 Y CA 2.155 60.300 58.100 0.075 0.000 1.115 119 Y CB -0.277 38.204 38.460 0.034 0.000 0.969 119 Y HN -0.092 nan 8.280 nan 0.000 0.488 120 R N 1.175 121.678 120.500 0.005 0.000 2.113 120 R HA -0.239 4.101 4.340 -0.000 0.000 0.244 120 R C 2.233 178.528 176.300 -0.007 0.000 1.142 120 R CA 2.279 58.328 56.100 -0.085 0.000 0.953 120 R CB -1.235 29.092 30.300 0.045 0.000 0.860 120 R HN 0.687 nan 8.270 nan 0.000 0.438 121 D N -0.525 119.909 120.400 0.057 0.000 2.097 121 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 121 D C 1.881 178.252 176.300 0.118 0.000 0.989 121 D CA 1.534 55.588 54.000 0.090 0.000 0.827 121 D CB 0.086 40.954 40.800 0.113 0.000 0.966 121 D HN 0.315 nan 8.370 nan 0.000 0.456 122 L N -0.236 121.064 121.223 0.128 0.000 2.056 122 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 122 L C 2.627 179.591 176.870 0.158 0.000 1.078 122 L CA 0.893 55.845 54.840 0.186 0.000 0.749 122 L CB -0.711 41.426 42.059 0.130 0.000 0.901 122 L HN 0.127 nan 8.230 nan 0.000 0.433 123 Y N 1.486 121.691 120.300 -0.159 0.000 2.053 123 Y HA -0.363 4.187 4.550 -0.000 0.000 0.277 123 Y C 2.291 178.156 175.900 -0.059 0.000 1.159 123 Y CA 2.121 60.099 58.100 -0.204 0.000 1.125 123 Y CB -0.228 37.926 38.460 -0.510 0.000 0.969 123 Y HN 0.208 nan 8.280 nan 0.000 0.492 124 D N -0.039 120.459 120.400 0.163 0.000 2.190 124 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 124 D C 1.967 178.272 176.300 0.008 0.000 0.992 124 D CA 1.612 55.667 54.000 0.092 0.000 0.854 124 D CB -0.192 40.662 40.800 0.090 0.000 0.936 124 D HN 0.419 nan 8.370 nan 0.000 0.462 125 K N -0.030 120.380 120.400 0.016 0.000 2.167 125 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 125 K C 2.050 178.540 176.600 -0.184 0.000 1.052 125 K CA 0.826 57.053 56.287 -0.101 0.000 0.956 125 K CB 0.073 32.510 32.500 -0.104 0.000 0.735 125 K HN 0.048 nan 8.250 nan 0.000 0.451 126 A N 1.095 123.930 122.820 0.024 0.000 1.872 126 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 126 A C 2.376 179.963 177.584 0.005 0.000 1.187 126 A CA 1.728 53.807 52.037 0.069 0.000 0.614 126 A CB -1.106 17.971 19.000 0.128 0.000 0.826 126 A HN 0.390 nan 8.150 nan 0.000 0.442 127 G N -0.705 108.050 108.800 -0.076 0.000 2.479 127 G HA2 0.066 4.026 3.960 -0.000 0.000 0.220 127 G HA3 0.066 4.026 3.960 -0.000 0.000 0.220 127 G C 1.230 176.179 174.900 0.083 0.000 1.115 127 G CA 1.105 46.220 45.100 0.025 0.000 0.757 127 G HN 0.770 nan 8.290 nan 0.000 0.560 128 G N -0.490 108.304 108.800 -0.010 0.000 3.088 128 G HA2 0.389 4.349 3.960 -0.000 0.000 0.212 128 G HA3 0.389 4.349 3.960 -0.000 0.000 0.212 128 G C 1.123 175.977 174.900 -0.077 0.000 1.173 128 G CA 0.406 45.470 45.100 -0.060 0.000 0.779 128 G HN 1.270 nan 8.290 nan 0.000 0.540 129 G N 0.491 109.300 108.800 0.016 0.000 2.272 129 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.280 129 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.280 129 G C 0.778 175.585 174.900 -0.154 0.000 1.067 129 G CA 0.389 45.520 45.100 0.051 0.000 0.902 129 G HN 0.399 nan 8.290 nan 0.000 0.500 130 E N -1.139 118.806 120.200 -0.425 0.000 2.385 130 E HA 0.143 4.493 4.350 -0.000 0.000 0.194 130 E C 0.476 176.552 176.600 -0.873 0.000 1.013 130 E CA 0.542 56.505 56.400 -0.727 0.000 0.866 130 E CB 0.152 29.213 29.700 -1.064 0.000 0.832 130 E HN 0.646 nan 8.360 nan 0.000 0.500 131 F N 0.755 120.658 119.950 -0.078 0.000 2.449 131 F HA 0.258 4.785 4.527 -0.000 0.000 0.342 131 F C 1.098 176.882 175.800 -0.027 0.000 1.127 131 F CA -1.004 56.954 58.000 -0.070 0.000 0.975 131 F CB 1.469 40.417 39.000 -0.087 0.000 1.146 131 F HN -0.309 nan 8.300 nan 0.000 0.444 132 D N 0.865 121.345 120.400 0.133 0.000 2.218 132 D HA -0.070 4.570 4.640 -0.000 0.000 0.204 132 D C 0.805 177.152 176.300 0.078 0.000 0.976 132 D CA 1.273 55.327 54.000 0.089 0.000 0.853 132 D CB 0.205 41.044 40.800 0.065 0.000 0.939 132 D HN 0.511 nan 8.370 nan 0.000 0.481 133 S N -2.434 113.320 115.700 0.091 0.000 2.655 133 S HA 0.242 4.712 4.470 -0.000 0.000 0.266 133 S C 0.708 175.319 174.600 0.019 0.000 1.149 133 S CA -0.661 57.561 58.200 0.038 0.000 0.818 133 S CB 1.156 64.370 63.200 0.023 0.000 1.130 133 S HN -0.206 nan 8.310 nan 0.000 0.476 134 V N 1.543 121.446 119.914 -0.018 0.000 2.295 134 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 134 V C 3.131 179.201 176.094 -0.040 0.000 1.049 134 V CA 2.721 64.994 62.300 -0.045 0.000 1.024 134 V CB -1.691 30.106 31.823 -0.044 0.000 0.648 134 V HN 1.035 nan 8.190 nan 0.000 0.447 135 A N -0.069 122.743 122.820 -0.014 0.000 1.892 135 A HA -0.358 3.962 4.320 -0.000 0.000 0.218 135 A C 2.038 179.629 177.584 0.012 0.000 1.188 135 A CA 2.512 54.547 52.037 -0.003 0.000 0.631 135 A CB -0.855 18.149 19.000 0.007 0.000 0.822 135 A HN 0.589 nan 8.150 nan 0.000 0.447 136 D N -1.044 119.378 120.400 0.038 0.000 2.144 136 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 136 D C 1.757 178.103 176.300 0.077 0.000 0.984 136 D CA 1.180 55.234 54.000 0.090 0.000 0.834 136 D CB -0.132 40.748 40.800 0.134 0.000 0.955 136 D HN 0.307 nan 8.370 nan 0.000 0.465 137 L N 0.886 122.064 121.223 -0.074 0.000 2.005 137 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 137 L C 1.903 178.652 176.870 -0.203 0.000 1.072 137 L CA 1.800 56.384 54.840 -0.427 0.000 0.744 137 L CB -0.670 41.066 42.059 -0.538 0.000 0.895 137 L HN 0.025 nan 8.230 nan 0.000 0.433 138 E N -0.569 119.568 120.200 -0.106 0.000 2.070 138 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 138 E C 2.286 178.884 176.600 -0.003 0.000 1.004 138 E CA 1.567 57.937 56.400 -0.050 0.000 0.805 138 E CB -0.207 29.473 29.700 -0.033 0.000 0.744 138 E HN 0.458 nan 8.360 nan 0.000 0.451 139 R N -0.037 120.479 120.500 0.027 0.000 2.115 139 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 139 R C 2.433 178.787 176.300 0.090 0.000 1.133 139 R CA 1.924 58.058 56.100 0.056 0.000 0.935 139 R CB -0.694 29.652 30.300 0.077 0.000 0.853 139 R HN 0.305 nan 8.270 nan 0.000 0.433 140 Y N 1.477 121.785 120.300 0.013 0.000 2.207 140 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 140 Y C 2.037 177.948 175.900 0.018 0.000 1.156 140 Y CA 1.406 59.540 58.100 0.056 0.000 1.182 140 Y CB -0.217 38.345 38.460 0.171 0.000 0.979 140 Y HN 0.027 nan 8.280 nan 0.000 0.521 141 I N 0.172 120.770 120.570 0.048 0.000 2.208 141 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 141 I C 0.709 176.765 176.117 -0.101 0.000 1.097 141 I CA 1.557 62.834 61.300 -0.038 0.000 1.363 141 I CB -0.462 37.531 38.000 -0.012 0.000 1.051 141 I HN 0.164 nan 8.210 nan 0.000 0.413 142 D N 2.351 122.710 120.400 -0.069 0.000 2.841 142 D HA 0.337 4.977 4.640 -0.000 0.000 0.244 142 D C 0.690 176.933 176.300 -0.094 0.000 1.228 142 D CA 0.656 54.618 54.000 -0.064 0.000 0.872 142 D CB -0.542 40.239 40.800 -0.033 0.000 1.082 142 D HN 0.361 nan 8.370 nan 0.000 0.457 143 A N 0.000 122.718 122.820 -0.171 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.918 52.037 -0.198 0.000 0.836 143 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486