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 2f16_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.062 176.000 0.104 0.000 1.003 -9 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 -9 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 -8 F N 2.683 122.619 119.950 -0.024 0.000 2.438 -8 F HA 0.371 4.898 4.527 -0.000 0.000 0.356 -8 F C -0.101 175.678 175.800 -0.036 0.000 1.099 -8 F CA -0.007 57.978 58.000 -0.025 0.000 1.185 -8 F CB 0.393 39.378 39.000 -0.025 0.000 1.115 -8 F HN 0.489 nan 8.300 nan 0.000 0.526 -7 N N 7.913 126.159 118.700 -0.756 0.000 2.444 -7 N HA 0.337 5.077 4.740 -0.000 0.000 0.262 -7 N C -1.903 172.905 175.510 -1.170 0.000 0.974 -7 N CA -1.906 50.733 53.050 -0.685 0.000 0.933 -7 N CB 1.416 39.695 38.487 -0.347 0.000 1.137 -7 N HN 0.394 nan 8.380 nan 0.000 0.498 -6 P HA -0.038 nan 4.420 nan 0.000 0.242 -6 P C -0.804 176.027 177.300 -0.781 0.000 1.197 -6 P CA 0.675 63.305 63.100 -0.782 0.000 0.765 -6 P CB 0.082 31.543 31.700 -0.397 0.000 0.936 -5 Y N -0.218 119.721 120.300 -0.601 0.000 2.528 -5 Y HA 0.667 5.217 4.550 -0.000 0.000 0.335 -5 Y C 1.133 176.515 175.900 -0.864 0.000 1.093 -5 Y CA -0.608 56.908 58.100 -0.973 0.000 1.134 -5 Y CB 2.139 40.142 38.460 -0.762 0.000 1.253 -5 Y HN -0.142 nan 8.280 nan 0.000 0.478 -4 G N 0.223 108.476 108.800 -0.911 0.000 2.684 -4 G HA2 0.426 4.386 3.960 -0.000 0.000 0.290 -4 G HA3 0.426 4.386 3.960 -0.000 0.000 0.290 -4 G C -2.343 172.648 174.900 0.152 0.000 1.425 -4 G CA -0.633 44.354 45.100 -0.188 0.000 0.822 -4 G HN 0.414 nan 8.290 nan 0.000 0.482 -3 D N -1.094 119.437 120.400 0.218 0.000 2.593 -3 D HA 0.327 4.967 4.640 -0.000 0.000 0.251 -3 D C -0.199 176.229 176.300 0.213 0.000 1.140 -3 D CA -0.657 53.504 54.000 0.267 0.000 0.855 -3 D CB 1.531 42.444 40.800 0.189 0.000 1.267 -3 D HN 0.205 nan 8.370 nan 0.000 0.532 -2 N N 1.940 120.771 118.700 0.218 0.000 2.251 -2 N HA 0.400 5.140 4.740 -0.000 0.000 0.217 -2 N C 0.723 176.291 175.510 0.096 0.000 1.124 -2 N CA 0.061 53.196 53.050 0.142 0.000 0.843 -2 N CB 1.037 39.599 38.487 0.125 0.000 1.024 -2 N HN 0.640 nan 8.380 nan 0.000 0.501 2 T N 0.610 115.171 114.554 0.012 0.000 1.407 2 T HA -0.010 4.340 4.350 -0.000 0.000 0.727 2 T C -0.979 173.777 174.700 0.094 0.000 1.074 2 T CA -0.396 61.685 62.100 -0.031 0.000 3.655 2 T CB -0.205 68.568 68.868 -0.158 0.000 2.234 2 T HN 0.380 nan 8.240 nan 0.000 0.421 3 I N -0.233 120.348 120.570 0.017 0.000 2.892 3 I HA 0.998 5.168 4.170 -0.000 0.000 0.306 3 I C -1.388 174.767 176.117 0.063 0.000 1.078 3 I CA -1.403 59.951 61.300 0.091 0.000 1.032 3 I CB 1.860 39.850 38.000 -0.016 0.000 1.229 3 I HN 0.776 nan 8.210 nan 0.000 0.435 4 L N 2.718 124.034 121.223 0.155 0.000 2.493 4 L HA 0.892 5.232 4.340 -0.000 0.000 0.265 4 L C -0.820 176.108 176.870 0.096 0.000 0.954 4 L CA 0.148 55.056 54.840 0.112 0.000 0.844 4 L CB 1.992 44.182 42.059 0.218 0.000 1.302 4 L HN 0.969 nan 8.230 nan 0.000 0.405 5 G N 4.730 113.559 108.800 0.049 0.000 2.609 5 G HA2 0.685 4.645 3.960 -0.000 0.000 0.308 5 G HA3 0.685 4.645 3.960 -0.000 0.000 0.308 5 G C -1.693 173.223 174.900 0.028 0.000 1.369 5 G CA -0.294 44.833 45.100 0.044 0.000 0.958 5 G HN 0.427 nan 8.290 nan 0.000 0.499 6 I N 1.448 122.041 120.570 0.038 0.000 2.498 6 I HA 0.606 4.776 4.170 -0.000 0.000 0.290 6 I C 0.295 176.383 176.117 -0.049 0.000 1.032 6 I CA -0.812 60.498 61.300 0.017 0.000 1.073 6 I CB 2.331 40.370 38.000 0.065 0.000 1.251 6 I HN 0.602 nan 8.210 nan 0.000 0.426 7 A N 4.378 127.124 122.820 -0.123 0.000 2.260 7 A HA 0.833 5.153 4.320 -0.000 0.000 0.314 7 A C 0.350 177.652 177.584 -0.471 0.000 1.257 7 A CA -0.217 51.642 52.037 -0.296 0.000 0.871 7 A CB 0.333 19.174 19.000 -0.264 0.000 1.166 7 A HN 0.822 nan 8.150 nan 0.000 0.522 8 G N 0.568 108.781 108.800 -0.979 0.000 2.531 8 G HA2 0.466 4.426 3.960 -0.000 0.000 0.281 8 G HA3 0.466 4.426 3.960 -0.000 0.000 0.281 8 G C -0.102 174.380 174.900 -0.696 0.000 1.382 8 G CA -0.507 43.940 45.100 -1.090 0.000 1.045 8 G HN 0.835 nan 8.290 nan 0.000 0.533 9 E N -0.133 119.879 120.200 -0.313 0.000 2.360 9 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 9 E C 1.090 177.633 176.600 -0.094 0.000 1.022 9 E CA 0.126 56.421 56.400 -0.176 0.000 0.887 9 E CB 0.089 29.789 29.700 -0.001 0.000 0.990 9 E HN 0.855 nan 8.360 nan 0.000 0.426 10 G N 3.286 112.097 108.800 0.018 0.000 3.476 10 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.699 10 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.699 10 G C -0.114 174.790 174.900 0.006 0.000 1.341 10 G CA 0.392 45.504 45.100 0.021 0.000 1.161 10 G HN 0.597 nan 8.290 nan 0.000 0.511 11 F N -0.060 119.898 119.950 0.013 0.000 2.380 11 F HA 0.863 5.390 4.527 -0.000 0.000 0.319 11 F C 0.275 176.090 175.800 0.024 0.000 1.113 11 F CA -0.742 57.274 58.000 0.026 0.000 1.056 11 F CB 1.453 40.475 39.000 0.037 0.000 1.289 11 F HN 1.072 nan 8.300 nan 0.000 0.515 12 A N 0.835 123.676 122.820 0.035 0.000 2.574 12 A HA 0.628 4.948 4.320 -0.000 0.000 0.297 12 A C -0.291 177.387 177.584 0.157 0.000 1.062 12 A CA -0.071 51.932 52.037 -0.056 0.000 0.686 12 A CB 1.247 20.217 19.000 -0.049 0.000 1.285 12 A HN 1.614 nan 8.150 nan 0.000 0.403 13 V N -0.314 119.681 119.914 0.136 0.000 3.103 13 V HA 0.237 4.357 4.120 -0.000 0.000 0.229 13 V C 1.856 178.009 176.094 0.099 0.000 1.304 13 V CA 1.343 63.736 62.300 0.154 0.000 1.298 13 V CB -1.160 30.783 31.823 0.200 0.000 1.093 13 V HN 1.063 nan 8.190 nan 0.000 0.489 14 K N 2.020 122.560 120.400 0.232 0.000 2.804 14 K HA -0.305 4.015 4.320 -0.000 0.000 0.201 14 K C 0.689 177.423 176.600 0.224 0.000 0.908 14 K CA 2.887 59.281 56.287 0.179 0.000 0.855 14 K CB -0.614 31.931 32.500 0.076 0.000 1.395 14 K HN 1.918 nan 8.250 nan 0.000 0.537 15 A N -2.890 119.965 122.820 0.057 0.000 2.440 15 A HA 0.408 4.728 4.320 -0.000 0.000 0.680 15 A C -0.197 177.402 177.584 0.024 0.000 0.170 15 A CA -0.213 51.817 52.037 -0.011 0.000 0.084 15 A CB -1.050 17.912 19.000 -0.063 0.000 3.930 15 A HN 0.903 nan 8.150 nan 0.000 0.544 16 G N 0.511 109.237 108.800 -0.124 0.000 2.703 16 G HA2 0.703 4.663 3.960 -0.000 0.000 0.294 16 G HA3 0.703 4.663 3.960 -0.000 0.000 0.294 16 G C -1.112 173.716 174.900 -0.121 0.000 1.451 16 G CA 0.356 45.456 45.100 0.000 0.000 0.869 16 G HN 1.709 nan 8.290 nan 0.000 0.516 17 D N -0.630 119.814 120.400 0.074 0.000 2.358 17 D HA 0.323 4.963 4.640 -0.000 0.000 0.244 17 D C 1.300 177.622 176.300 0.036 0.000 1.163 17 D CA 0.222 54.248 54.000 0.045 0.000 0.945 17 D CB 1.246 42.161 40.800 0.192 0.000 1.152 17 D HN 0.504 nan 8.370 nan 0.000 0.451 18 T N -3.047 111.557 114.554 0.083 0.000 3.069 18 T HA 0.068 4.418 4.350 -0.000 0.000 0.252 18 T C 0.903 175.628 174.700 0.041 0.000 1.053 18 T CA -0.515 61.610 62.100 0.041 0.000 0.964 18 T CB 0.002 68.974 68.868 0.173 0.000 1.005 18 T HN 0.473 nan 8.240 nan 0.000 0.532 19 R N 1.745 122.291 120.500 0.076 0.000 2.539 19 R HA 0.293 4.633 4.340 -0.000 0.000 0.275 19 R C -0.701 175.628 176.300 0.049 0.000 1.077 19 R CA -0.386 55.759 56.100 0.075 0.000 1.097 19 R CB 0.337 30.692 30.300 0.093 0.000 1.018 19 R HN 0.225 nan 8.270 nan 0.000 0.483 20 N N 4.964 123.694 118.700 0.049 0.000 2.480 20 N HA 0.268 5.008 4.740 -0.000 0.000 0.289 20 N C -1.093 174.452 175.510 0.059 0.000 1.073 20 N CA -0.544 52.533 53.050 0.045 0.000 0.885 20 N CB 1.220 39.724 38.487 0.028 0.000 1.421 20 N HN 0.669 nan 8.380 nan 0.000 0.503 21 I N -0.609 120.001 120.570 0.066 0.000 3.170 21 I HA 0.716 4.886 4.170 -0.000 0.000 0.312 21 I C -0.733 175.426 176.117 0.070 0.000 1.085 21 I CA -0.567 60.773 61.300 0.066 0.000 0.999 21 I CB 2.470 40.505 38.000 0.058 0.000 1.233 21 I HN 0.186 nan 8.210 nan 0.000 0.467 22 T N 2.236 116.825 114.554 0.059 0.000 3.170 22 T HA 0.318 4.668 4.350 -0.000 0.000 0.315 22 T C -0.774 173.941 174.700 0.024 0.000 0.967 22 T CA -0.180 61.955 62.100 0.058 0.000 1.024 22 T CB 0.626 69.541 68.868 0.079 0.000 1.018 22 T HN 0.952 nan 8.240 nan 0.000 0.449 23 D N 1.431 121.809 120.400 -0.035 0.000 3.955 23 D HA -0.223 4.417 4.640 -0.000 0.000 0.142 23 D C 0.282 176.430 176.300 -0.254 0.000 0.877 23 D CA 1.655 55.574 54.000 -0.135 0.000 1.100 23 D CB -0.709 40.100 40.800 0.015 0.000 0.533 23 D HN 0.718 nan 8.370 nan 0.000 0.546 24 Y N 0.483 120.811 120.300 0.047 0.000 2.625 24 Y HA 0.453 5.003 4.550 -0.000 0.000 0.285 24 Y C 0.681 176.608 175.900 0.045 0.000 1.168 24 Y CA 0.035 58.160 58.100 0.042 0.000 1.250 24 Y CB 0.899 39.378 38.460 0.031 0.000 1.130 24 Y HN -0.090 nan 8.280 nan 0.000 0.526 25 S N 0.313 116.098 115.700 0.142 0.000 2.568 25 S HA 0.577 5.047 4.470 -0.000 0.000 0.302 25 S C -0.494 174.159 174.600 0.088 0.000 1.082 25 S CA -0.593 57.675 58.200 0.113 0.000 1.009 25 S CB 1.119 64.378 63.200 0.098 0.000 1.069 25 S HN 0.095 nan 8.310 nan 0.000 0.500 26 I N 3.390 124.010 120.570 0.083 0.000 2.331 26 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 26 I C 0.734 176.893 176.117 0.069 0.000 0.998 26 I CA -0.427 60.918 61.300 0.076 0.000 1.267 26 I CB 1.153 39.200 38.000 0.078 0.000 1.386 26 I HN 0.617 nan 8.210 nan 0.000 0.476 27 N N 2.930 121.669 118.700 0.065 0.000 2.336 27 N HA 0.012 4.752 4.740 -0.000 0.000 0.177 27 N C 0.289 175.832 175.510 0.056 0.000 1.018 27 N CA 0.486 53.572 53.050 0.059 0.000 0.878 27 N CB 0.488 39.010 38.487 0.058 0.000 0.997 27 N HN 0.560 nan 8.380 nan 0.000 0.433 28 S N -0.908 114.827 115.700 0.058 0.000 2.543 28 S HA 0.384 4.854 4.470 -0.000 0.000 0.274 28 S C -0.166 174.480 174.600 0.077 0.000 1.149 28 S CA -0.688 57.549 58.200 0.062 0.000 0.866 28 S CB 1.452 64.677 63.200 0.042 0.000 1.111 28 S HN 0.018 nan 8.310 nan 0.000 0.457 29 R N 1.253 121.816 120.500 0.105 0.000 2.280 29 R HA 0.172 4.512 4.340 -0.000 0.000 0.195 29 R C -0.691 175.734 176.300 0.208 0.000 0.935 29 R CA 0.383 56.566 56.100 0.138 0.000 1.033 29 R CB 0.318 30.699 30.300 0.135 0.000 0.964 29 R HN 0.595 nan 8.270 nan 0.000 0.489 30 Y N 0.933 121.254 120.300 0.034 0.000 2.475 30 Y HA 0.255 4.805 4.550 -0.000 0.000 0.343 30 Y C -1.566 174.330 175.900 -0.006 0.000 1.068 30 Y CA -1.284 56.820 58.100 0.006 0.000 1.307 30 Y CB 0.979 39.407 38.460 -0.053 0.000 1.097 30 Y HN -0.176 nan 8.280 nan 0.000 0.530 31 E N 7.177 127.135 120.200 -0.404 0.000 2.580 31 E HA 0.486 4.836 4.350 -0.000 0.000 0.248 31 E C -2.958 173.408 176.600 -0.389 0.000 1.018 31 E CA -2.374 53.829 56.400 -0.328 0.000 0.775 31 E CB 1.137 30.769 29.700 -0.114 0.000 1.378 31 E HN 0.295 nan 8.360 nan 0.000 0.401 32 P HA -0.038 nan 4.420 nan 0.000 0.263 32 P C -0.317 176.728 177.300 -0.423 0.000 1.168 32 P CA 0.380 63.192 63.100 -0.479 0.000 0.759 32 P CB 0.687 32.151 31.700 -0.394 0.000 0.782 33 K N 1.516 121.605 120.400 -0.518 0.000 2.477 33 K HA 0.196 4.516 4.320 -0.000 0.000 0.208 33 K C -0.713 175.479 176.600 -0.679 0.000 1.117 33 K CA 0.088 56.095 56.287 -0.466 0.000 1.039 33 K CB 0.796 33.182 32.500 -0.190 0.000 0.937 33 K HN 0.180 nan 8.250 nan 0.000 0.570 34 V N 2.653 122.079 119.914 -0.814 0.000 2.448 34 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 34 V C -1.034 174.626 176.094 -0.724 0.000 1.025 34 V CA -0.706 61.266 62.300 -0.547 0.000 0.859 34 V CB 0.992 32.668 31.823 -0.245 0.000 0.988 34 V HN 0.046 nan 8.190 nan 0.000 0.431 35 F N 1.631 121.579 119.950 -0.002 0.000 2.561 35 F HA 0.516 5.043 4.527 -0.000 0.000 0.321 35 F C 0.120 175.938 175.800 0.029 0.000 1.065 35 F CA -1.046 56.959 58.000 0.007 0.000 0.934 35 F CB 1.425 40.425 39.000 0.000 0.000 1.215 35 F HN 0.393 nan 8.300 nan 0.000 0.471 36 D N 0.828 121.366 120.400 0.230 0.000 2.347 36 D HA 0.221 4.861 4.640 -0.000 0.000 0.235 36 D C -0.055 176.328 176.300 0.138 0.000 1.149 36 D CA -0.182 53.905 54.000 0.146 0.000 0.850 36 D CB 1.063 41.925 40.800 0.102 0.000 1.061 36 D HN 0.574 nan 8.370 nan 0.000 0.487 37 C N 3.336 122.719 119.300 0.138 0.000 2.855 37 C HA 0.650 5.110 4.460 -0.000 0.000 0.279 37 C C 1.132 176.126 174.990 0.006 0.000 1.270 37 C CA 0.190 59.259 59.018 0.085 0.000 1.702 37 C CB -1.232 26.637 27.740 0.216 0.000 1.949 37 C HN 0.870 nan 8.230 nan 0.000 0.618 38 G N 0.926 109.749 108.800 0.039 0.000 2.661 38 G HA2 0.047 4.007 3.960 -0.000 0.000 0.685 38 G HA3 0.047 4.007 3.960 -0.000 0.000 0.685 38 G C -0.415 174.517 174.900 0.054 0.000 1.298 38 G CA -0.168 44.950 45.100 0.030 0.000 0.855 38 G HN 0.154 nan 8.290 nan 0.000 0.560 39 D N -0.198 120.247 120.400 0.074 0.000 2.860 39 D HA -0.215 4.425 4.640 -0.000 0.000 0.229 39 D C 0.919 177.262 176.300 0.070 0.000 1.169 39 D CA 2.105 56.155 54.000 0.083 0.000 0.737 39 D CB -1.186 39.671 40.800 0.095 0.000 1.080 39 D HN 1.266 nan 8.370 nan 0.000 0.424 40 N N -1.252 117.488 118.700 0.067 0.000 2.758 40 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 40 N C -0.845 174.714 175.510 0.083 0.000 1.076 40 N CA 0.595 53.687 53.050 0.070 0.000 0.696 40 N CB -0.813 37.712 38.487 0.063 0.000 0.979 40 N HN 0.416 nan 8.380 nan 0.000 0.550 41 I N 0.966 121.596 120.570 0.099 0.000 2.465 41 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 41 I C 0.312 176.509 176.117 0.132 0.000 1.014 41 I CA -1.051 60.321 61.300 0.121 0.000 1.093 41 I CB 1.901 40.003 38.000 0.171 0.000 1.267 41 I HN -0.149 nan 8.210 nan 0.000 0.431 42 V N 3.972 123.952 119.914 0.109 0.000 2.513 42 V HA 0.722 4.842 4.120 -0.000 0.000 0.299 42 V C -0.421 175.722 176.094 0.082 0.000 1.035 42 V CA -0.621 61.741 62.300 0.103 0.000 0.889 42 V CB 1.791 33.661 31.823 0.078 0.000 0.988 42 V HN 0.876 nan 8.190 nan 0.000 0.440 43 M N 3.485 123.143 119.600 0.096 0.000 2.550 43 M HA 0.780 5.260 4.480 -0.000 0.000 0.292 43 M C -1.142 175.198 176.300 0.067 0.000 1.221 43 M CA -0.252 55.075 55.300 0.046 0.000 0.873 43 M CB 2.398 35.001 32.600 0.004 0.000 1.727 43 M HN 0.931 nan 8.290 nan 0.000 0.459 44 S N 2.182 117.890 115.700 0.014 0.000 2.603 44 S HA 0.799 5.269 4.470 -0.000 0.000 0.274 44 S C -1.522 173.072 174.600 -0.011 0.000 1.168 44 S CA -0.391 57.813 58.200 0.007 0.000 0.963 44 S CB 1.642 64.816 63.200 -0.043 0.000 1.078 44 S HN 0.860 nan 8.310 nan 0.000 0.477 45 A N 4.796 127.618 122.820 0.002 0.000 2.786 45 A HA 0.436 4.756 4.320 -0.000 0.000 0.346 45 A C 0.043 177.626 177.584 -0.002 0.000 1.265 45 A CA -0.647 51.376 52.037 -0.022 0.000 0.858 45 A CB -0.219 18.737 19.000 -0.074 0.000 1.118 45 A HN 0.823 nan 8.150 nan 0.000 0.482 46 N N 1.419 120.116 118.700 -0.005 0.000 2.520 46 N HA 0.478 5.218 4.740 -0.000 0.000 0.273 46 N C 0.792 176.308 175.510 0.010 0.000 1.155 46 N CA 1.319 54.366 53.050 -0.005 0.000 0.967 46 N CB 0.862 39.325 38.487 -0.039 0.000 1.092 46 N HN 0.746 nan 8.380 nan 0.000 0.457 47 G N 2.673 111.494 108.800 0.034 0.000 2.011 47 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.054 47 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.054 47 G C -1.311 173.726 174.900 0.229 0.000 0.853 47 G CA -0.662 44.472 45.100 0.057 0.000 1.135 47 G HN 0.495 nan 8.290 nan 0.000 0.372 48 F N 3.869 123.921 119.950 0.171 0.000 2.405 48 F HA 0.695 5.222 4.527 -0.000 0.000 0.358 48 F C 1.514 177.408 175.800 0.157 0.000 1.151 48 F CA -0.350 57.797 58.000 0.245 0.000 1.161 48 F CB 0.785 40.038 39.000 0.422 0.000 1.245 48 F HN 0.824 nan 8.300 nan 0.000 0.545 49 A N 5.432 128.188 122.820 -0.107 0.000 1.971 49 A HA -0.209 4.111 4.320 -0.000 0.000 0.222 49 A C 2.359 179.695 177.584 -0.413 0.000 1.182 49 A CA 2.270 54.184 52.037 -0.205 0.000 0.649 49 A CB -1.242 17.703 19.000 -0.093 0.000 0.818 49 A HN 0.963 nan 8.150 nan 0.000 0.458 50 A N -0.569 121.708 122.820 -0.906 0.000 1.902 50 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 50 A C 1.839 179.158 177.584 -0.441 0.000 1.181 50 A CA 1.942 53.569 52.037 -0.684 0.000 0.623 50 A CB -0.547 17.977 19.000 -0.792 0.000 0.818 50 A HN 0.468 nan 8.150 nan 0.000 0.443 51 D N -0.446 119.677 120.400 -0.461 0.000 2.117 51 D HA -0.041 4.599 4.640 -0.000 0.000 0.198 51 D C 2.131 178.354 176.300 -0.128 0.000 0.982 51 D CA 1.376 55.379 54.000 0.005 0.000 0.828 51 D CB -0.691 40.347 40.800 0.397 0.000 0.967 51 D HN 0.401 nan 8.370 nan 0.000 0.464 52 G N 0.731 109.455 108.800 -0.128 0.000 2.440 52 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 52 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 52 G C 1.340 176.158 174.900 -0.136 0.000 1.154 52 G CA 0.901 45.934 45.100 -0.113 0.000 0.767 52 G HN 0.152 nan 8.290 nan 0.000 0.552 53 D N 0.784 121.098 120.400 -0.142 0.000 2.117 53 D HA 0.037 4.677 4.640 -0.000 0.000 0.198 53 D C 2.824 179.019 176.300 -0.175 0.000 0.982 53 D CA 1.121 55.031 54.000 -0.150 0.000 0.828 53 D CB -0.467 40.253 40.800 -0.134 0.000 0.967 53 D HN 0.287 nan 8.370 nan 0.000 0.464 54 A N 0.520 123.239 122.820 -0.168 0.000 1.902 54 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 54 A C 2.131 179.568 177.584 -0.244 0.000 1.181 54 A CA 1.026 52.978 52.037 -0.140 0.000 0.623 54 A CB -0.699 18.287 19.000 -0.023 0.000 0.818 54 A HN 0.232 nan 8.150 nan 0.000 0.443 55 L N -0.225 120.735 121.223 -0.440 0.000 2.005 55 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 55 L C 2.474 179.210 176.870 -0.224 0.000 1.072 55 L CA 1.874 56.417 54.840 -0.496 0.000 0.744 55 L CB -0.582 41.090 42.059 -0.644 0.000 0.895 55 L HN 0.160 nan 8.230 nan 0.000 0.433 56 V N -0.060 119.747 119.914 -0.178 0.000 2.324 56 V HA -0.368 3.752 4.120 -0.000 0.000 0.250 56 V C 2.650 178.684 176.094 -0.100 0.000 1.060 56 V CA 2.249 64.492 62.300 -0.095 0.000 1.042 56 V CB -0.732 30.998 31.823 -0.155 0.000 0.650 56 V HN 0.512 nan 8.190 nan 0.000 0.450 57 K N -0.285 120.022 120.400 -0.156 0.000 2.057 57 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 57 K C 2.401 178.957 176.600 -0.073 0.000 1.050 57 K CA 1.490 57.698 56.287 -0.131 0.000 0.935 57 K CB -0.100 32.325 32.500 -0.125 0.000 0.715 57 K HN 0.260 nan 8.250 nan 0.000 0.439 58 R N -0.651 119.816 120.500 -0.055 0.000 2.092 58 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 58 R C 2.109 178.418 176.300 0.015 0.000 1.119 58 R CA 1.462 57.554 56.100 -0.012 0.000 0.970 58 R CB -0.262 30.037 30.300 -0.003 0.000 0.864 58 R HN 0.223 nan 8.270 nan 0.000 0.440 59 F N 1.362 121.237 119.950 -0.125 0.000 2.206 59 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 59 F C 1.635 177.375 175.800 -0.100 0.000 1.090 59 F CA 1.407 59.333 58.000 -0.124 0.000 1.323 59 F CB 0.035 38.934 39.000 -0.169 0.000 1.028 59 F HN -0.171 nan 8.300 nan 0.000 0.492 60 K N 0.174 120.403 120.400 -0.284 0.000 2.057 60 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 60 K C 2.087 178.510 176.600 -0.296 0.000 1.049 60 K CA 1.495 57.563 56.287 -0.365 0.000 0.931 60 K CB -0.528 31.859 32.500 -0.188 0.000 0.714 60 K HN 0.377 nan 8.250 nan 0.000 0.440 61 N N 0.285 118.899 118.700 -0.143 0.000 2.289 61 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 61 N C 1.745 177.294 175.510 0.065 0.000 1.016 61 N CA 0.621 53.672 53.050 0.001 0.000 0.872 61 N CB 0.115 38.652 38.487 0.083 0.000 0.973 61 N HN 0.024 nan 8.380 nan 0.000 0.433 62 S N -0.317 115.325 115.700 -0.097 0.000 2.387 62 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 62 S C 1.945 176.438 174.600 -0.179 0.000 1.026 62 S CA 0.541 58.697 58.200 -0.075 0.000 0.972 62 S CB -0.025 63.106 63.200 -0.115 0.000 0.814 62 S HN 0.152 nan 8.310 nan 0.000 0.477 63 V N 1.994 121.637 119.914 -0.452 0.000 2.358 63 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 63 V C 2.461 178.245 176.094 -0.517 0.000 1.047 63 V CA 1.997 63.976 62.300 -0.534 0.000 1.035 63 V CB -0.607 30.846 31.823 -0.617 0.000 0.658 63 V HN 0.488 nan 8.190 nan 0.000 0.452 64 K N -0.952 119.217 120.400 -0.385 0.000 2.032 64 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 64 K C 1.964 178.199 176.600 -0.608 0.000 1.048 64 K CA 2.192 58.177 56.287 -0.504 0.000 0.927 64 K CB -0.276 31.943 32.500 -0.469 0.000 0.712 64 K HN 0.519 nan 8.250 nan 0.000 0.441 65 W N -0.225 120.951 121.300 -0.206 0.000 2.467 65 W HA -0.090 4.570 4.660 -0.000 0.000 0.275 65 W C 2.002 178.537 176.519 0.026 0.000 1.239 65 W CA 0.560 57.911 57.345 0.010 0.000 1.266 65 W CB -0.356 29.152 29.460 0.079 0.000 1.112 65 W HN 0.210 nan 8.180 nan 0.000 0.576 66 Y N 0.499 120.776 120.300 -0.040 0.000 2.145 66 Y HA -0.335 4.215 4.550 -0.000 0.000 0.286 66 Y C 2.651 178.538 175.900 -0.023 0.000 1.145 66 Y CA 2.273 60.333 58.100 -0.066 0.000 1.148 66 Y CB -0.802 37.531 38.460 -0.211 0.000 0.981 66 Y HN -0.055 nan 8.280 nan 0.000 0.507 67 H N -1.208 117.865 119.070 0.003 0.000 2.321 67 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 67 H C 2.183 177.483 175.328 -0.046 0.000 1.087 67 H CA 1.707 57.693 56.048 -0.102 0.000 1.319 67 H CB -0.985 28.657 29.762 -0.201 0.000 1.379 67 H HN 0.331 nan 8.280 nan 0.000 0.501 68 F N 1.488 121.434 119.950 -0.008 0.000 2.161 68 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 68 F C 1.259 177.055 175.800 -0.007 0.000 1.089 68 F CA 0.998 58.954 58.000 -0.075 0.000 1.282 68 F CB -0.352 38.505 39.000 -0.238 0.000 1.010 68 F HN 0.116 nan 8.300 nan 0.000 0.485 69 D N -0.330 120.203 120.400 0.223 0.000 2.889 69 D HA -0.006 4.634 4.640 -0.000 0.000 0.243 69 D C 0.087 176.365 176.300 -0.035 0.000 1.270 69 D CA 0.117 54.183 54.000 0.110 0.000 0.838 69 D CB -1.012 39.876 40.800 0.146 0.000 1.040 69 D HN 0.337 nan 8.370 nan 0.000 0.480 70 N N 1.651 120.327 118.700 -0.040 0.000 3.228 70 N HA -0.022 4.718 4.740 -0.000 0.000 0.289 70 N C -0.354 175.147 175.510 -0.016 0.000 1.419 70 N CA -0.268 52.773 53.050 -0.015 0.000 1.088 70 N CB 0.169 38.645 38.487 -0.018 0.000 1.357 70 N HN -0.080 nan 8.380 nan 0.000 0.504 71 D N 0.747 121.148 120.400 0.002 0.000 2.845 71 D HA -0.237 4.403 4.640 -0.000 0.000 0.229 71 D C 0.133 176.444 176.300 0.019 0.000 1.170 71 D CA 1.164 55.139 54.000 -0.043 0.000 0.717 71 D CB -0.264 40.459 40.800 -0.128 0.000 1.073 71 D HN 0.636 nan 8.370 nan 0.000 0.424 72 K N 1.186 121.635 120.400 0.082 0.000 2.436 72 K HA 0.022 4.342 4.320 -0.000 0.000 0.275 72 K C 0.432 177.264 176.600 0.386 0.000 0.999 72 K CA -0.060 56.318 56.287 0.153 0.000 0.980 72 K CB 0.706 33.254 32.500 0.080 0.000 0.919 72 K HN -0.059 nan 8.250 nan 0.000 0.484 73 K N 4.176 124.744 120.400 0.280 0.000 2.322 73 K HA 0.063 4.383 4.320 -0.000 0.000 0.283 73 K C -0.601 176.158 176.600 0.265 0.000 1.042 73 K CA -0.551 55.905 56.287 0.281 0.000 0.958 73 K CB 0.525 33.110 32.500 0.142 0.000 0.984 73 K HN 0.405 nan 8.250 nan 0.000 0.473 74 L N 4.858 126.148 121.223 0.111 0.000 2.325 74 L HA 0.106 4.446 4.340 -0.000 0.000 0.284 74 L C -0.470 176.350 176.870 -0.084 0.000 1.089 74 L CA 0.443 55.142 54.840 -0.236 0.000 0.836 74 L CB 0.523 42.294 42.059 -0.480 0.000 1.184 74 L HN 0.674 nan 8.230 nan 0.000 0.444 75 S N 3.876 119.542 115.700 -0.057 0.000 2.564 75 S HA 0.094 4.564 4.470 -0.000 0.000 0.278 75 S C 1.406 175.983 174.600 -0.039 0.000 1.333 75 S CA -0.543 57.651 58.200 -0.009 0.000 1.048 75 S CB 0.668 63.881 63.200 0.021 0.000 0.900 75 S HN 0.699 nan 8.310 nan 0.000 0.505 76 I N 2.403 122.971 120.570 -0.004 0.000 2.236 76 I HA -0.331 3.839 4.170 -0.000 0.000 0.249 76 I C 2.296 178.288 176.117 -0.208 0.000 1.102 76 I CA 2.089 63.368 61.300 -0.036 0.000 1.365 76 I CB -0.529 37.519 38.000 0.080 0.000 1.051 76 I HN 0.927 nan 8.210 nan 0.000 0.420 77 N N -0.567 118.060 118.700 -0.121 0.000 2.188 77 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 77 N C 1.730 177.139 175.510 -0.169 0.000 1.018 77 N CA 1.782 54.727 53.050 -0.176 0.000 0.858 77 N CB -0.750 37.767 38.487 0.049 0.000 0.989 77 N HN 0.327 nan 8.380 nan 0.000 0.426 78 S N 0.939 116.574 115.700 -0.108 0.000 2.383 78 S HA 0.112 4.582 4.470 -0.000 0.000 0.227 78 S C 2.229 176.750 174.600 -0.133 0.000 1.026 78 S CA 0.854 58.994 58.200 -0.100 0.000 0.981 78 S CB -0.334 62.795 63.200 -0.118 0.000 0.818 78 S HN 0.649 nan 8.310 nan 0.000 0.472 79 A N 1.930 124.665 122.820 -0.142 0.000 1.858 79 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 79 A C 2.397 179.860 177.584 -0.202 0.000 1.190 79 A CA 1.774 53.775 52.037 -0.061 0.000 0.617 79 A CB -1.296 17.709 19.000 0.007 0.000 0.827 79 A HN 0.509 nan 8.150 nan 0.000 0.443 80 A N -0.176 122.449 122.820 -0.325 0.000 1.892 80 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 80 A C 2.199 179.520 177.584 -0.440 0.000 1.188 80 A CA 2.517 54.352 52.037 -0.337 0.000 0.631 80 A CB -0.486 18.020 19.000 -0.823 0.000 0.822 80 A HN 0.492 nan 8.150 nan 0.000 0.447 81 R N 0.563 120.884 120.500 -0.299 0.000 2.092 81 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 81 R C 1.904 178.224 176.300 0.032 0.000 1.119 81 R CA 1.993 58.031 56.100 -0.104 0.000 0.970 81 R CB -1.076 29.273 30.300 0.082 0.000 0.864 81 R HN 0.771 nan 8.270 nan 0.000 0.440 82 N N -0.434 118.261 118.700 -0.008 0.000 2.084 82 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 82 N C 1.415 176.947 175.510 0.037 0.000 1.030 82 N CA 1.356 54.439 53.050 0.055 0.000 0.849 82 N CB 0.018 38.540 38.487 0.059 0.000 1.012 82 N HN 0.156 nan 8.380 nan 0.000 0.423 83 I N 1.549 122.036 120.570 -0.138 0.000 2.361 83 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 83 I C 2.532 178.549 176.117 -0.166 0.000 1.133 83 I CA 1.172 62.285 61.300 -0.312 0.000 1.413 83 I CB -1.381 36.092 38.000 -0.879 0.000 1.073 83 I HN 0.469 nan 8.210 nan 0.000 0.424 84 Q N 0.560 120.327 119.800 -0.055 0.000 2.096 84 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 84 Q C 2.224 178.236 176.000 0.021 0.000 0.982 84 Q CA 1.926 57.757 55.803 0.048 0.000 0.850 84 Q CB -0.112 28.651 28.738 0.042 0.000 0.901 84 Q HN 0.522 nan 8.270 nan 0.000 0.422 85 H N -0.095 119.016 119.070 0.070 0.000 2.423 85 H HA -0.054 4.502 4.556 -0.000 0.000 0.297 85 H C 1.911 177.304 175.328 0.110 0.000 1.075 85 H CA 1.546 57.654 56.048 0.100 0.000 1.342 85 H CB 0.063 29.867 29.762 0.070 0.000 1.395 85 H HN 0.218 nan 8.280 nan 0.000 0.530 86 L N -0.337 120.989 121.223 0.171 0.000 2.017 86 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 86 L C 2.041 179.034 176.870 0.204 0.000 1.073 86 L CA 1.019 55.953 54.840 0.157 0.000 0.745 86 L CB -0.363 41.747 42.059 0.085 0.000 0.894 86 L HN 0.277 nan 8.230 nan 0.000 0.432 87 L N -1.721 119.597 121.223 0.159 0.000 2.005 87 L HA -0.261 4.079 4.340 -0.000 0.000 0.207 87 L C 2.514 179.448 176.870 0.107 0.000 1.072 87 L CA 1.380 56.337 54.840 0.196 0.000 0.744 87 L CB -0.644 41.504 42.059 0.148 0.000 0.895 87 L HN 0.145 nan 8.230 nan 0.000 0.433 88 Y N 0.839 121.134 120.300 -0.009 0.000 2.483 88 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 88 Y C 2.262 178.115 175.900 -0.079 0.000 1.143 88 Y CA 1.017 59.073 58.100 -0.074 0.000 1.289 88 Y CB -0.281 38.115 38.460 -0.108 0.000 0.983 88 Y HN 0.127 nan 8.280 nan 0.000 0.556 89 G N -0.303 108.528 108.800 0.052 0.000 2.448 89 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 89 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 89 G C 1.221 176.057 174.900 -0.107 0.000 1.127 89 G CA 0.540 45.652 45.100 0.020 0.000 0.766 89 G HN 0.308 nan 8.290 nan 0.000 0.552 90 K N -0.013 120.266 120.400 -0.201 0.000 2.981 90 K HA 0.227 4.547 4.320 -0.000 0.000 0.213 90 K C 1.612 178.018 176.600 -0.324 0.000 1.154 90 K CA -0.518 55.610 56.287 -0.265 0.000 1.111 90 K CB 0.702 32.905 32.500 -0.496 0.000 0.975 90 K HN 0.016 nan 8.250 nan 0.000 0.462 91 R N 0.296 120.443 120.500 -0.588 0.000 2.159 91 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 91 R C 0.315 176.131 176.300 -0.805 0.000 1.131 91 R CA 1.663 57.197 56.100 -0.943 0.000 0.982 91 R CB -0.038 29.224 30.300 -1.731 0.000 0.868 91 R HN 0.116 nan 8.270 nan 0.000 0.453 92 F N -1.111 118.792 119.950 -0.079 0.000 2.772 92 F HA 0.361 4.888 4.527 -0.000 0.000 0.302 92 F C -0.327 175.559 175.800 0.143 0.000 1.136 92 F CA -0.506 57.499 58.000 0.009 0.000 1.322 92 F CB 0.468 39.461 39.000 -0.012 0.000 0.967 92 F HN -0.119 nan 8.300 nan 0.000 0.513 93 F N 1.068 121.036 119.950 0.031 0.000 3.176 93 F HA 0.289 4.816 4.527 -0.000 0.000 0.468 93 F C -3.099 172.702 175.800 0.002 0.000 0.908 93 F CA -2.763 55.271 58.000 0.057 0.000 1.254 93 F CB -0.279 38.732 39.000 0.020 0.000 2.944 93 F HN -0.166 nan 8.300 nan 0.000 0.553 94 P HA 0.001 nan 4.420 nan 0.000 0.267 94 P C -0.803 176.538 177.300 0.069 0.000 1.201 94 P CA 0.668 63.781 63.100 0.021 0.000 0.775 94 P CB 0.380 32.136 31.700 0.093 0.000 0.854 95 Y N 0.577 120.933 120.300 0.094 0.000 2.452 95 Y HA 0.112 4.662 4.550 -0.000 0.000 0.348 95 Y C 0.767 176.801 175.900 0.223 0.000 0.985 95 Y CA -0.358 57.824 58.100 0.137 0.000 1.214 95 Y CB 0.182 38.667 38.460 0.041 0.000 1.136 95 Y HN 0.359 nan 8.280 nan 0.000 0.523 96 Y N 5.788 126.308 120.300 0.367 0.000 2.734 96 Y HA 0.337 4.887 4.550 -0.000 0.000 0.353 96 Y C -0.277 175.747 175.900 0.207 0.000 1.244 96 Y CA -0.811 57.399 58.100 0.182 0.000 1.950 96 Y CB -0.715 37.785 38.460 0.067 0.000 2.028 96 Y HN 0.305 nan 8.280 nan 0.000 0.421 97 V N 0.119 120.051 119.914 0.031 0.000 3.114 97 V HA 0.460 4.580 4.120 -0.000 0.000 0.308 97 V C -1.270 174.835 176.094 0.019 0.000 1.168 97 V CA -1.074 61.223 62.300 -0.005 0.000 1.015 97 V CB 1.989 33.837 31.823 0.040 0.000 1.050 97 V HN 0.393 nan 8.190 nan 0.000 0.433 98 H N 2.147 121.173 119.070 -0.072 0.000 2.581 98 H HA 0.681 5.237 4.556 -0.000 0.000 0.308 98 H C -0.468 174.864 175.328 0.007 0.000 1.040 98 H CA 0.459 56.493 56.048 -0.023 0.000 1.231 98 H CB 1.101 30.838 29.762 -0.040 0.000 1.396 98 H HN 1.148 nan 8.280 nan 0.000 0.467 99 T N 5.426 120.212 114.554 0.386 0.000 2.824 99 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 99 T C -0.497 174.409 174.700 0.343 0.000 0.995 99 T CA -0.579 61.633 62.100 0.187 0.000 1.009 99 T CB 0.234 69.048 68.868 -0.090 0.000 0.955 99 T HN 0.397 nan 8.240 nan 0.000 0.452 100 I N 4.819 125.488 120.570 0.165 0.000 2.730 100 I HA 0.633 4.803 4.170 -0.000 0.000 0.298 100 I C -0.640 175.555 176.117 0.130 0.000 1.089 100 I CA -1.027 60.396 61.300 0.206 0.000 1.041 100 I CB 2.059 40.100 38.000 0.070 0.000 1.235 100 I HN 0.776 nan 8.210 nan 0.000 0.423 101 I N 2.069 122.757 120.570 0.197 0.000 2.769 101 I HA 1.035 5.205 4.170 -0.000 0.000 0.298 101 I C -0.753 175.452 176.117 0.148 0.000 1.128 101 I CA -0.721 60.647 61.300 0.114 0.000 1.031 101 I CB 2.085 40.107 38.000 0.036 0.000 1.235 101 I HN 0.602 nan 8.210 nan 0.000 0.423 102 A N 2.711 125.595 122.820 0.106 0.000 2.469 102 A HA 1.080 5.400 4.320 -0.000 0.000 0.299 102 A C -0.155 177.487 177.584 0.097 0.000 1.098 102 A CA -0.074 52.024 52.037 0.101 0.000 0.737 102 A CB 1.326 20.370 19.000 0.073 0.000 1.312 102 A HN 1.861 nan 8.150 nan 0.000 0.414 103 G N -0.812 108.040 108.800 0.087 0.000 2.392 103 G HA2 0.494 4.454 3.960 -0.000 0.000 0.260 103 G HA3 0.494 4.454 3.960 -0.000 0.000 0.260 103 G C -1.917 173.018 174.900 0.060 0.000 1.226 103 G CA -0.541 44.607 45.100 0.080 0.000 0.913 103 G HN 0.970 nan 8.290 nan 0.000 0.483 104 L N 1.481 122.741 121.223 0.062 0.000 2.362 104 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 104 L C -0.227 176.677 176.870 0.057 0.000 1.002 104 L CA -1.087 53.778 54.840 0.043 0.000 0.818 104 L CB 2.038 44.122 42.059 0.043 0.000 1.298 104 L HN 0.850 nan 8.230 nan 0.000 0.420 105 D N 0.083 120.512 120.400 0.048 0.000 2.398 105 D HA 0.001 4.641 4.640 -0.000 0.000 0.264 105 D C 0.289 176.617 176.300 0.048 0.000 1.263 105 D CA -0.426 53.612 54.000 0.064 0.000 1.037 105 D CB 0.479 41.314 40.800 0.058 0.000 1.101 105 D HN 0.489 nan 8.370 nan 0.000 0.551 106 E N -0.260 119.969 120.200 0.049 0.000 2.357 106 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 106 E C -0.627 175.992 176.600 0.031 0.000 1.177 106 E CA -0.001 56.424 56.400 0.042 0.000 0.998 106 E CB -0.298 29.428 29.700 0.045 0.000 1.106 106 E HN 0.154 nan 8.360 nan 0.000 0.470 107 K N -2.076 118.314 120.400 -0.016 0.000 7.455 107 K HA -0.102 4.218 4.320 -0.000 0.000 0.613 107 K C 0.030 176.580 176.600 -0.083 0.000 2.565 107 K CA 0.690 56.941 56.287 -0.060 0.000 1.987 107 K CB -1.257 31.195 32.500 -0.080 0.000 2.328 107 K HN 0.334 nan 8.250 nan 0.000 0.309 108 G N 0.249 108.950 108.800 -0.165 0.000 2.398 108 G HA2 0.510 4.470 3.960 -0.000 0.000 0.246 108 G HA3 0.510 4.470 3.960 -0.000 0.000 0.246 108 G C -0.418 174.379 174.900 -0.172 0.000 1.289 108 G CA 0.335 45.312 45.100 -0.204 0.000 0.869 108 G HN 0.803 nan 8.290 nan 0.000 0.543 109 A N 1.258 124.020 122.820 -0.097 0.000 2.449 109 A HA 0.754 5.074 4.320 -0.000 0.000 0.302 109 A C -1.034 176.532 177.584 -0.029 0.000 1.048 109 A CA -0.518 51.476 52.037 -0.073 0.000 0.708 109 A CB 2.197 21.224 19.000 0.046 0.000 1.274 109 A HN 1.098 nan 8.150 nan 0.000 0.410 110 V N 1.908 121.752 119.914 -0.117 0.000 2.686 110 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 110 V C -1.595 174.407 176.094 -0.153 0.000 1.065 110 V CA -0.374 61.898 62.300 -0.046 0.000 0.894 110 V CB 1.601 33.384 31.823 -0.066 0.000 1.004 110 V HN 0.822 nan 8.190 nan 0.000 0.424 111 Y N 2.175 122.479 120.300 0.006 0.000 2.391 111 Y HA 0.640 5.190 4.550 -0.000 0.000 0.341 111 Y C 0.398 176.289 175.900 -0.015 0.000 0.965 111 Y CA -0.504 57.569 58.100 -0.046 0.000 1.067 111 Y CB 2.488 40.925 38.460 -0.037 0.000 1.199 111 Y HN 0.682 nan 8.280 nan 0.000 0.450 112 S N 2.489 118.197 115.700 0.014 0.000 2.536 112 S HA 0.834 5.304 4.470 -0.000 0.000 0.298 112 S C -1.248 173.318 174.600 -0.057 0.000 1.083 112 S CA -0.646 57.651 58.200 0.162 0.000 0.995 112 S CB 1.305 64.643 63.200 0.230 0.000 1.058 112 S HN 0.334 nan 8.310 nan 0.000 0.488 113 F N 0.633 120.684 119.950 0.168 0.000 2.594 113 F HA 0.624 5.151 4.527 -0.000 0.000 0.335 113 F C 0.464 176.218 175.800 -0.077 0.000 1.058 113 F CA -1.126 56.922 58.000 0.079 0.000 0.981 113 F CB 0.934 39.961 39.000 0.044 0.000 1.289 113 F HN 0.579 nan 8.300 nan 0.000 0.490 114 D N 0.393 120.888 120.400 0.159 0.000 2.277 114 D HA 0.378 5.018 4.640 -0.000 0.000 0.250 114 D C -1.910 174.424 176.300 0.057 0.000 1.032 114 D CA -2.262 51.745 54.000 0.012 0.000 0.947 114 D CB 1.754 42.586 40.800 0.052 0.000 1.159 114 D HN 0.063 nan 8.370 nan 0.000 0.460 115 P HA -0.079 nan 4.420 nan 0.000 0.220 115 P C 0.617 177.968 177.300 0.084 0.000 1.148 115 P CA 0.930 64.056 63.100 0.043 0.000 0.803 115 P CB 0.231 31.936 31.700 0.009 0.000 0.782 116 V N -5.868 114.090 119.914 0.072 0.000 3.121 116 V HA 0.655 4.775 4.120 -0.000 0.000 0.344 116 V C 1.187 177.395 176.094 0.189 0.000 1.390 116 V CA 0.244 62.584 62.300 0.067 0.000 1.177 116 V CB -0.457 31.351 31.823 -0.025 0.000 1.163 116 V HN 0.265 nan 8.190 nan 0.000 0.484 117 G N -0.204 108.724 108.800 0.214 0.000 2.184 117 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.206 117 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.206 117 G C 0.286 175.372 174.900 0.309 0.000 0.995 117 G CA 0.180 45.451 45.100 0.286 0.000 0.651 117 G HN 0.870 nan 8.290 nan 0.000 0.511 118 S N 0.317 116.145 115.700 0.212 0.000 2.564 118 S HA 0.694 5.164 4.470 -0.000 0.000 0.278 118 S C -0.148 174.548 174.600 0.160 0.000 1.333 118 S CA 0.385 58.664 58.200 0.133 0.000 1.048 118 S CB 0.352 63.575 63.200 0.038 0.000 0.900 118 S HN 1.508 nan 8.310 nan 0.000 0.505 119 Y N 1.079 121.295 120.300 -0.140 0.000 2.609 119 Y HA 0.831 5.381 4.550 -0.000 0.000 0.336 119 Y C -1.004 174.765 175.900 -0.218 0.000 1.129 119 Y CA -1.119 56.782 58.100 -0.331 0.000 1.040 119 Y CB 1.160 39.169 38.460 -0.751 0.000 1.310 119 Y HN 0.527 nan 8.280 nan 0.000 0.460 120 E N 1.411 121.501 120.200 -0.183 0.000 2.372 120 E HA 0.402 4.752 4.350 -0.000 0.000 0.279 120 E C -1.782 174.698 176.600 -0.200 0.000 0.946 120 E CA -0.879 55.396 56.400 -0.207 0.000 0.769 120 E CB 2.131 31.721 29.700 -0.184 0.000 1.230 120 E HN 0.777 nan 8.360 nan 0.000 0.442 121 R N 1.969 122.270 120.500 -0.332 0.000 2.410 121 R HA 0.480 4.820 4.340 -0.000 0.000 0.288 121 R C -0.586 175.485 176.300 -0.382 0.000 1.051 121 R CA 0.002 55.695 56.100 -0.678 0.000 1.021 121 R CB 0.703 30.515 30.300 -0.813 0.000 1.032 121 R HN 0.637 nan 8.270 nan 0.000 0.481 122 E N 1.472 121.464 120.200 -0.346 0.000 2.449 122 E HA 0.040 4.390 4.350 -0.000 0.000 0.278 122 E C -0.532 175.953 176.600 -0.191 0.000 0.992 122 E CA -0.793 55.480 56.400 -0.212 0.000 0.807 122 E CB 1.728 31.342 29.700 -0.143 0.000 1.350 122 E HN 0.451 nan 8.360 nan 0.000 0.462 123 Q N -0.005 119.709 119.800 -0.143 0.000 2.096 123 Q HA 0.050 4.390 4.340 -0.000 0.000 0.197 123 Q C 0.167 176.117 176.000 -0.083 0.000 0.964 123 Q CA 1.197 56.925 55.803 -0.125 0.000 0.838 123 Q CB 0.202 28.896 28.738 -0.073 0.000 0.906 123 Q HN 0.610 nan 8.270 nan 0.000 0.444 124 C N -1.759 117.500 119.300 -0.068 0.000 3.288 124 C HA 0.938 5.398 4.460 -0.000 0.000 0.318 124 C C -1.351 173.616 174.990 -0.040 0.000 1.356 124 C CA -1.276 57.715 59.018 -0.045 0.000 1.359 124 C CB 1.784 29.498 27.740 -0.042 0.000 1.688 124 C HN 0.370 nan 8.230 nan 0.000 0.467 125 R N 0.762 121.249 120.500 -0.023 0.000 2.808 125 R HA 0.635 4.975 4.340 -0.000 0.000 0.254 125 R C -1.271 175.010 176.300 -0.031 0.000 1.145 125 R CA 0.515 56.607 56.100 -0.014 0.000 1.066 125 R CB 0.555 30.860 30.300 0.009 0.000 1.268 125 R HN 2.001 nan 8.270 nan 0.000 0.447 126 A N 2.101 124.895 122.820 -0.042 0.000 2.312 126 A HA 0.874 5.194 4.320 -0.000 0.000 0.326 126 A C -0.256 177.241 177.584 -0.145 0.000 1.172 126 A CA -0.133 51.851 52.037 -0.088 0.000 0.821 126 A CB 1.430 20.377 19.000 -0.089 0.000 1.166 126 A HN 0.928 nan 8.150 nan 0.000 0.493 127 G N -0.500 108.149 108.800 -0.252 0.000 2.620 127 G HA2 0.800 4.760 3.960 -0.000 0.000 0.301 127 G HA3 0.800 4.760 3.960 -0.000 0.000 0.301 127 G C -0.067 174.697 174.900 -0.228 0.000 1.347 127 G CA 0.129 44.967 45.100 -0.437 0.000 0.971 127 G HN 2.240 nan 8.290 nan 0.000 0.488 128 G N -0.423 108.314 108.800 -0.106 0.000 2.409 128 G HA2 0.394 4.354 3.960 -0.000 0.000 0.421 128 G HA3 0.394 4.354 3.960 -0.000 0.000 0.421 128 G C 1.172 176.012 174.900 -0.100 0.000 1.259 128 G CA 0.602 45.651 45.100 -0.084 0.000 1.011 128 G HN 1.908 nan 8.290 nan 0.000 0.497 129 A N -0.670 122.060 122.820 -0.149 0.000 1.917 129 A HA 0.277 4.597 4.320 -0.000 0.000 0.219 129 A C 2.573 179.920 177.584 -0.395 0.000 1.182 129 A CA 3.652 55.544 52.037 -0.242 0.000 0.633 129 A CB -0.756 18.037 19.000 -0.345 0.000 0.819 129 A HN 2.443 nan 8.150 nan 0.000 0.448 130 A N -1.257 121.292 122.820 -0.452 0.000 2.460 130 A HA 0.622 4.942 4.320 -0.000 0.000 0.258 130 A C 1.890 179.369 177.584 -0.175 0.000 1.300 130 A CA 0.981 52.823 52.037 -0.326 0.000 0.913 130 A CB -0.618 18.167 19.000 -0.359 0.000 1.031 130 A HN 0.914 nan 8.150 nan 0.000 0.512 131 A N 0.780 123.519 122.820 -0.134 0.000 1.940 131 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 131 A C 2.424 179.982 177.584 -0.043 0.000 1.176 131 A CA 2.174 54.160 52.037 -0.085 0.000 0.631 131 A CB -0.838 18.140 19.000 -0.037 0.000 0.814 131 A HN 1.102 nan 8.150 nan 0.000 0.446 132 S N -1.032 114.656 115.700 -0.020 0.000 2.474 132 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 132 S C 1.494 176.093 174.600 -0.002 0.000 0.997 132 S CA 1.371 59.572 58.200 0.002 0.000 0.949 132 S CB -0.323 62.889 63.200 0.020 0.000 0.766 132 S HN 0.266 nan 8.310 nan 0.000 0.517 133 L N 0.431 121.642 121.223 -0.021 0.000 2.253 133 L HA 0.291 4.631 4.340 -0.000 0.000 0.205 133 L C 2.299 179.146 176.870 -0.039 0.000 1.078 133 L CA 0.765 55.588 54.840 -0.028 0.000 0.805 133 L CB -0.354 41.682 42.059 -0.038 0.000 0.963 133 L HN 0.255 nan 8.230 nan 0.000 0.459 134 I N -1.325 119.208 120.570 -0.062 0.000 2.400 134 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 134 I C 2.375 178.521 176.117 0.048 0.000 1.109 134 I CA 0.894 62.177 61.300 -0.027 0.000 1.425 134 I CB -0.804 37.119 38.000 -0.127 0.000 1.094 134 I HN 0.220 nan 8.210 nan 0.000 0.425 135 M N 0.700 120.304 119.600 0.008 0.000 2.089 135 M HA -0.174 4.306 4.480 -0.000 0.000 0.257 135 M C -0.130 176.188 176.300 0.030 0.000 1.071 135 M CA 2.280 57.586 55.300 0.011 0.000 1.096 135 M CB -2.436 30.165 32.600 0.001 0.000 1.330 135 M HN 0.040 nan 8.290 nan 0.000 0.403 136 P HA -0.193 nan 4.420 nan 0.000 0.216 136 P C 1.632 178.993 177.300 0.103 0.000 1.153 136 P CA 1.173 64.307 63.100 0.057 0.000 0.858 136 P CB -0.353 31.381 31.700 0.056 0.000 0.789 137 F N 0.242 120.166 119.950 -0.043 0.000 2.051 137 F HA -0.181 4.346 4.527 -0.000 0.000 0.296 137 F C 1.846 177.614 175.800 -0.052 0.000 1.122 137 F CA 1.444 59.418 58.000 -0.043 0.000 1.201 137 F CB -1.205 37.764 39.000 -0.051 0.000 0.978 137 F HN -0.261 nan 8.300 nan 0.000 0.472 138 L N 0.629 121.787 121.223 -0.108 0.000 2.129 138 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 138 L C 2.149 178.884 176.870 -0.226 0.000 1.087 138 L CA 1.674 56.373 54.840 -0.236 0.000 0.757 138 L CB -1.458 40.538 42.059 -0.104 0.000 0.896 138 L HN 0.182 nan 8.230 nan 0.000 0.434 139 D N -1.268 119.053 120.400 -0.132 0.000 2.144 139 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 139 D C 1.976 178.191 176.300 -0.141 0.000 0.978 139 D CA 0.964 54.894 54.000 -0.116 0.000 0.833 139 D CB -0.089 40.678 40.800 -0.055 0.000 0.961 139 D HN 0.490 nan 8.370 nan 0.000 0.470 140 N N 0.018 118.635 118.700 -0.138 0.000 2.173 140 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 140 N C 1.463 176.872 175.510 -0.169 0.000 1.025 140 N CA 0.625 53.615 53.050 -0.100 0.000 0.852 140 N CB 0.324 38.792 38.487 -0.031 0.000 0.998 140 N HN 0.014 nan 8.380 nan 0.000 0.427 141 Q N 0.143 119.708 119.800 -0.391 0.000 2.354 141 Q HA 0.078 4.418 4.340 -0.000 0.000 0.203 141 Q C 1.944 177.619 176.000 -0.541 0.000 0.933 141 Q CA 0.462 56.008 55.803 -0.428 0.000 0.901 141 Q CB 0.523 28.802 28.738 -0.765 0.000 1.007 141 Q HN 0.286 nan 8.270 nan 0.000 0.495 142 V N 1.108 120.673 119.914 -0.582 0.000 2.922 142 V HA 0.034 4.154 4.120 -0.000 0.000 0.242 142 V C 1.030 176.619 176.094 -0.842 0.000 1.094 142 V CA 0.864 62.782 62.300 -0.636 0.000 1.106 142 V CB 0.064 31.677 31.823 -0.350 0.000 0.799 142 V HN 0.278 nan 8.190 nan 0.000 0.474 143 N N -0.636 117.694 118.700 -0.617 0.000 2.204 143 N HA 0.170 4.910 4.740 -0.000 0.000 0.219 143 N C 0.746 176.063 175.510 -0.321 0.000 1.151 143 N CA 0.042 52.817 53.050 -0.458 0.000 0.867 143 N CB 0.804 39.172 38.487 -0.199 0.000 1.043 143 N HN 0.294 nan 8.380 nan 0.000 0.516 144 F N 0.166 120.057 119.950 -0.099 0.000 2.093 144 F HA -0.379 4.148 4.527 -0.000 0.000 0.422 144 F C 0.675 176.442 175.800 -0.055 0.000 1.007 144 F CA 1.487 59.438 58.000 -0.081 0.000 1.756 144 F CB -1.347 37.609 39.000 -0.072 0.000 0.985 144 F HN 0.133 nan 8.300 nan 0.000 0.233 145 Y N 0.411 120.785 120.300 0.125 0.000 2.468 145 Y HA 0.608 5.158 4.550 -0.000 0.000 0.342 145 Y C -0.033 175.935 175.900 0.112 0.000 1.021 145 Y CA -1.359 56.800 58.100 0.098 0.000 1.079 145 Y CB 1.059 39.543 38.460 0.040 0.000 1.226 145 Y HN 0.097 nan 8.280 nan 0.000 0.460 146 L N 4.077 125.086 121.223 -0.357 0.000 2.456 146 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 146 L C 0.531 177.597 176.870 0.328 0.000 1.189 146 L CA -0.279 54.553 54.840 -0.013 0.000 0.846 146 L CB 0.285 42.252 42.059 -0.154 0.000 1.111 146 L HN 0.678 nan 8.230 nan 0.000 0.475 147 S N 1.247 117.081 115.700 0.223 0.000 2.669 147 S HA 0.184 4.654 4.470 -0.000 0.000 0.270 147 S C 0.847 175.498 174.600 0.084 0.000 1.225 147 S CA -0.631 57.682 58.200 0.189 0.000 0.991 147 S CB 1.794 65.027 63.200 0.055 0.000 0.987 147 S HN 0.456 nan 8.310 nan 0.000 0.552 148 V N 0.951 120.604 119.914 -0.434 0.000 2.490 148 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 148 V C 2.103 178.076 176.094 -0.202 0.000 1.061 148 V CA 2.328 64.198 62.300 -0.718 0.000 1.064 148 V CB -1.146 30.026 31.823 -1.086 0.000 0.670 148 V HN 0.920 nan 8.190 nan 0.000 0.461 149 E N -0.009 120.115 120.200 -0.127 0.000 2.107 149 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 149 E C 2.141 178.734 176.600 -0.011 0.000 0.982 149 E CA 1.279 57.647 56.400 -0.053 0.000 0.809 149 E CB -0.251 29.425 29.700 -0.040 0.000 0.756 149 E HN 0.625 nan 8.360 nan 0.000 0.459 150 E N 0.271 120.478 120.200 0.010 0.000 2.152 150 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 150 E C 1.816 178.441 176.600 0.042 0.000 0.983 150 E CA 0.538 56.954 56.400 0.025 0.000 0.818 150 E CB -0.050 29.668 29.700 0.029 0.000 0.758 150 E HN 0.083 nan 8.360 nan 0.000 0.467 151 V N 0.636 120.604 119.914 0.090 0.000 2.307 151 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 151 V C 2.327 178.479 176.094 0.096 0.000 1.045 151 V CA 1.706 64.086 62.300 0.132 0.000 1.024 151 V CB -0.418 31.593 31.823 0.313 0.000 0.651 151 V HN 0.296 nan 8.190 nan 0.000 0.449 152 I N -0.383 120.225 120.570 0.064 0.000 2.264 152 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 152 I C 2.522 178.633 176.117 -0.010 0.000 1.111 152 I CA 1.638 62.954 61.300 0.027 0.000 1.382 152 I CB -0.472 37.530 38.000 0.002 0.000 1.060 152 I HN 0.276 nan 8.210 nan 0.000 0.418 153 K N 0.794 121.191 120.400 -0.004 0.000 2.026 153 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 153 K C 2.132 178.763 176.600 0.052 0.000 1.048 153 K CA 1.327 57.610 56.287 -0.006 0.000 0.929 153 K CB -0.274 32.231 32.500 0.008 0.000 0.713 153 K HN 0.282 nan 8.250 nan 0.000 0.439 154 L N 0.756 122.030 121.223 0.084 0.000 2.079 154 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 154 L C 2.367 179.364 176.870 0.211 0.000 1.081 154 L CA 0.880 55.816 54.840 0.159 0.000 0.752 154 L CB -0.491 41.594 42.059 0.044 0.000 0.896 154 L HN 0.019 nan 8.230 nan 0.000 0.433 155 V N -0.215 119.793 119.914 0.156 0.000 2.270 155 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 155 V C 2.597 178.852 176.094 0.268 0.000 1.043 155 V CA 1.739 64.177 62.300 0.230 0.000 1.014 155 V CB -0.588 31.337 31.823 0.170 0.000 0.645 155 V HN 0.407 nan 8.190 nan 0.000 0.447 156 R N -0.076 120.469 120.500 0.075 0.000 2.091 156 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 156 R C 2.074 178.404 176.300 0.050 0.000 1.136 156 R CA 1.799 57.891 56.100 -0.014 0.000 0.959 156 R CB -0.482 29.678 30.300 -0.234 0.000 0.856 156 R HN 0.498 nan 8.270 nan 0.000 0.437 157 D N -0.069 120.361 120.400 0.050 0.000 2.144 157 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 157 D C 1.898 178.164 176.300 -0.055 0.000 0.978 157 D CA 1.085 55.086 54.000 0.002 0.000 0.833 157 D CB -0.107 40.719 40.800 0.043 0.000 0.961 157 D HN 0.009 nan 8.370 nan 0.000 0.470 158 S N -0.321 115.406 115.700 0.046 0.000 2.368 158 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 158 S C 1.729 176.222 174.600 -0.178 0.000 1.030 158 S CA 0.702 58.858 58.200 -0.074 0.000 0.999 158 S CB -0.238 62.986 63.200 0.040 0.000 0.844 158 S HN 0.213 nan 8.310 nan 0.000 0.459 159 F N 1.893 121.814 119.950 -0.048 0.000 2.206 159 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 159 F C 2.867 178.634 175.800 -0.056 0.000 1.090 159 F CA 1.346 59.317 58.000 -0.048 0.000 1.323 159 F CB -1.081 37.895 39.000 -0.040 0.000 1.028 159 F HN 0.251 nan 8.300 nan 0.000 0.492 160 T N -3.414 111.195 114.554 0.092 0.000 2.821 160 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 160 T C 2.136 176.822 174.700 -0.024 0.000 1.046 160 T CA 1.480 63.595 62.100 0.026 0.000 1.139 160 T CB -0.707 68.156 68.868 -0.008 0.000 0.871 160 T HN 0.104 nan 8.240 nan 0.000 0.454 161 S N 1.807 117.456 115.700 -0.084 0.000 2.368 161 S HA 0.165 4.635 4.470 -0.000 0.000 0.224 161 S C 2.664 177.208 174.600 -0.094 0.000 1.029 161 S CA 0.849 58.975 58.200 -0.124 0.000 0.988 161 S CB -0.785 62.274 63.200 -0.235 0.000 0.838 161 S HN 0.730 nan 8.310 nan 0.000 0.462 162 A N 1.288 124.038 122.820 -0.117 0.000 1.933 162 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 162 A C 2.266 179.850 177.584 0.000 0.000 1.175 162 A CA 2.032 54.012 52.037 -0.095 0.000 0.628 162 A CB -1.282 17.585 19.000 -0.222 0.000 0.814 162 A HN 0.480 nan 8.150 nan 0.000 0.444 163 T N -0.030 114.537 114.554 0.022 0.000 2.915 163 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 163 T C 1.710 176.438 174.700 0.047 0.000 1.071 163 T CA 1.324 63.460 62.100 0.061 0.000 1.132 163 T CB -0.162 68.750 68.868 0.073 0.000 0.878 163 T HN 0.471 nan 8.240 nan 0.000 0.479 164 E N 1.055 121.266 120.200 0.019 0.000 2.106 164 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 164 E C 2.161 178.769 176.600 0.014 0.000 0.984 164 E CA 0.845 57.251 56.400 0.009 0.000 0.806 164 E CB 0.033 29.724 29.700 -0.014 0.000 0.750 164 E HN 0.284 nan 8.360 nan 0.000 0.458 165 R N -0.453 120.059 120.500 0.020 0.000 2.365 165 R HA 0.143 4.483 4.340 -0.000 0.000 0.223 165 R C 0.137 176.457 176.300 0.033 0.000 0.899 165 R CA 0.038 56.149 56.100 0.017 0.000 1.059 165 R CB 0.071 30.374 30.300 0.005 0.000 1.086 165 R HN 0.165 nan 8.270 nan 0.000 0.522 166 H N 0.485 119.551 119.070 -0.008 0.000 2.587 166 H HA 0.135 4.691 4.556 -0.000 0.000 0.325 166 H C 1.323 176.662 175.328 0.019 0.000 1.012 166 H CA -0.446 55.603 56.048 0.001 0.000 1.213 166 H CB 1.041 30.794 29.762 -0.014 0.000 1.431 166 H HN -0.058 nan 8.280 nan 0.000 0.492 167 I N 1.202 121.773 120.570 0.001 0.000 2.756 167 I HA -0.122 4.048 4.170 -0.000 0.000 0.262 167 I C 0.995 177.206 176.117 0.156 0.000 1.225 167 I CA 1.225 62.571 61.300 0.077 0.000 1.472 167 I CB -0.137 37.892 38.000 0.047 0.000 1.094 167 I HN 0.624 nan 8.210 nan 0.000 0.454 168 Q N 0.640 120.635 119.800 0.326 0.000 2.360 168 Q HA 0.331 4.671 4.340 -0.000 0.000 0.202 168 Q C -0.168 175.926 176.000 0.157 0.000 0.915 168 Q CA -0.013 55.930 55.803 0.233 0.000 0.943 168 Q CB 0.734 29.620 28.738 0.247 0.000 1.064 168 Q HN 0.425 nan 8.270 nan 0.000 0.511 169 V N 0.204 120.218 119.914 0.166 0.000 2.495 169 V HA 0.820 4.940 4.120 -0.000 0.000 0.298 169 V C 0.372 176.540 176.094 0.124 0.000 1.031 169 V CA -0.240 62.127 62.300 0.111 0.000 0.871 169 V CB 1.449 33.307 31.823 0.057 0.000 0.988 169 V HN 0.398 nan 8.190 nan 0.000 0.432 170 G N 2.432 111.309 108.800 0.130 0.000 2.351 170 G HA2 0.410 4.370 3.960 -0.000 0.000 0.279 170 G HA3 0.410 4.370 3.960 -0.000 0.000 0.279 170 G C -0.623 174.346 174.900 0.116 0.000 1.297 170 G CA 0.324 45.494 45.100 0.116 0.000 0.886 170 G HN 0.539 nan 8.290 nan 0.000 0.493 171 D N -1.386 119.078 120.400 0.107 0.000 3.821 171 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 171 D C 0.857 177.251 176.300 0.157 0.000 1.303 171 D CA 3.522 57.602 54.000 0.132 0.000 2.340 171 D CB -1.388 39.502 40.800 0.150 0.000 1.233 171 D HN 1.968 nan 8.370 nan 0.000 0.420 172 G N -0.368 108.527 108.800 0.158 0.000 2.667 172 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 172 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 172 G C -2.185 172.723 174.900 0.012 0.000 1.467 172 G CA -0.300 44.867 45.100 0.113 0.000 0.852 172 G HN 0.290 nan 8.290 nan 0.000 0.521 173 L N 0.389 121.459 121.223 -0.256 0.000 2.349 173 L HA 0.812 5.152 4.340 -0.000 0.000 0.278 173 L C -0.339 176.450 176.870 -0.135 0.000 0.996 173 L CA -0.795 53.869 54.840 -0.293 0.000 0.825 173 L CB 1.748 43.554 42.059 -0.421 0.000 1.243 173 L HN 0.645 nan 8.230 nan 0.000 0.412 174 E N 4.969 125.168 120.200 -0.000 0.000 2.171 174 E HA 0.637 4.987 4.350 -0.000 0.000 0.271 174 E C -1.399 175.196 176.600 -0.008 0.000 0.916 174 E CA -0.556 55.930 56.400 0.144 0.000 0.774 174 E CB 1.283 31.111 29.700 0.214 0.000 1.128 174 E HN 0.697 nan 8.360 nan 0.000 0.403 175 I N 4.189 124.782 120.570 0.039 0.000 2.509 175 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 175 I C -1.115 175.031 176.117 0.048 0.000 1.020 175 I CA -1.119 60.198 61.300 0.028 0.000 1.088 175 I CB 1.460 39.500 38.000 0.066 0.000 1.267 175 I HN 0.375 nan 8.210 nan 0.000 0.430 176 L N 6.596 127.845 121.223 0.044 0.000 2.325 176 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 176 L C -0.633 176.285 176.870 0.080 0.000 1.004 176 L CA -0.224 54.647 54.840 0.052 0.000 0.823 176 L CB 1.483 43.564 42.059 0.036 0.000 1.236 176 L HN 0.359 nan 8.230 nan 0.000 0.415 177 I N 3.959 124.580 120.570 0.086 0.000 2.377 177 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 177 I C -0.354 175.833 176.117 0.116 0.000 0.987 177 I CA -0.489 60.882 61.300 0.118 0.000 1.185 177 I CB 1.799 39.855 38.000 0.093 0.000 1.341 177 I HN 0.113 nan 8.210 nan 0.000 0.455 178 V N 5.451 125.457 119.914 0.153 0.000 2.378 178 V HA 0.686 4.806 4.120 -0.000 0.000 0.288 178 V C 0.138 176.328 176.094 0.159 0.000 1.016 178 V CA -0.406 61.972 62.300 0.130 0.000 0.840 178 V CB 1.313 33.201 31.823 0.108 0.000 0.994 178 V HN 0.937 nan 8.190 nan 0.000 0.431 179 T N 1.459 116.088 114.554 0.125 0.000 2.831 179 T HA 0.619 4.969 4.350 -0.000 0.000 0.287 179 T C -0.170 174.581 174.700 0.085 0.000 1.070 179 T CA -1.055 61.121 62.100 0.127 0.000 1.010 179 T CB 1.880 70.815 68.868 0.112 0.000 1.264 179 T HN 0.676 nan 8.240 nan 0.000 0.532 183 G N 0.345 109.172 108.800 0.045 0.000 2.342 183 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.220 183 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.220 183 G C -1.364 173.568 174.900 0.053 0.000 1.243 183 G CA -0.349 44.777 45.100 0.044 0.000 1.083 183 G HN 0.180 nan 8.290 nan 0.000 0.500 184 V N 1.306 121.250 119.914 0.049 0.000 2.384 184 V HA 0.735 4.855 4.120 -0.000 0.000 0.287 184 V C 0.551 176.672 176.094 0.045 0.000 1.020 184 V CA -0.419 61.914 62.300 0.054 0.000 0.850 184 V CB 1.366 33.224 31.823 0.058 0.000 0.987 184 V HN 0.895 nan 8.190 nan 0.000 0.436 185 R N 3.948 124.476 120.500 0.046 0.000 2.732 185 R HA 0.702 5.042 4.340 -0.000 0.000 0.278 185 R C -0.945 175.378 176.300 0.039 0.000 0.976 185 R CA -0.795 55.327 56.100 0.036 0.000 0.963 185 R CB 1.731 32.049 30.300 0.029 0.000 1.150 185 R HN 0.674 nan 8.270 nan 0.000 0.478 186 K N 1.826 122.244 120.400 0.031 0.000 2.316 186 K HA 0.344 4.664 4.320 -0.000 0.000 0.251 186 K C -1.199 175.417 176.600 0.027 0.000 0.934 186 K CA -0.724 55.585 56.287 0.036 0.000 0.802 186 K CB 2.436 34.957 32.500 0.035 0.000 1.171 186 K HN 0.514 nan 8.250 nan 0.000 0.426 187 E N 1.635 121.860 120.200 0.041 0.000 2.293 187 E HA 0.391 4.741 4.350 -0.000 0.000 0.270 187 E C -1.613 174.981 176.600 -0.011 0.000 0.879 187 E CA -0.858 55.533 56.400 -0.015 0.000 0.756 187 E CB 2.117 31.847 29.700 0.050 0.000 1.208 187 E HN 0.295 nan 8.360 nan 0.000 0.428 188 F N 2.285 122.001 119.950 -0.391 0.000 2.551 188 F HA 0.536 5.063 4.527 -0.000 0.000 0.316 188 F C -1.755 173.660 175.800 -0.642 0.000 1.089 188 F CA -0.556 57.242 58.000 -0.336 0.000 0.915 188 F CB 1.107 39.982 39.000 -0.208 0.000 1.186 188 F HN 0.386 nan 8.300 nan 0.000 0.456 189 Y N 2.843 122.483 120.300 -1.099 0.000 2.504 189 Y HA 0.368 4.918 4.550 -0.000 0.000 0.344 189 Y C -0.333 174.957 175.900 -1.017 0.000 1.023 189 Y CA -1.140 56.486 58.100 -0.791 0.000 1.020 189 Y CB 1.706 39.931 38.460 -0.391 0.000 1.282 189 Y HN 0.475 nan 8.280 nan 0.000 0.454 190 E N 2.976 122.931 120.200 -0.409 0.000 2.374 190 E HA 0.492 4.842 4.350 -0.000 0.000 0.260 190 E C -0.993 175.548 176.600 -0.099 0.000 1.101 190 E CA -0.369 55.899 56.400 -0.219 0.000 0.907 190 E CB 1.423 31.099 29.700 -0.040 0.000 1.014 190 E HN 0.474 nan 8.360 nan 0.000 0.427 191 L N 1.059 122.266 121.223 -0.028 0.000 2.350 191 L HA 0.383 4.723 4.340 -0.000 0.000 0.260 191 L C -0.032 176.863 176.870 0.041 0.000 1.015 191 L CA -1.109 53.740 54.840 0.016 0.000 0.821 191 L CB 1.805 43.891 42.059 0.045 0.000 1.370 191 L HN 0.284 nan 8.230 nan 0.000 0.416 192 K N 0.579 121.005 120.400 0.043 0.000 2.485 192 K HA 0.038 4.358 4.320 -0.000 0.000 0.277 192 K C 0.369 177.005 176.600 0.059 0.000 0.990 192 K CA 0.328 56.642 56.287 0.045 0.000 0.994 192 K CB 0.579 33.102 32.500 0.039 0.000 0.906 192 K HN 0.429 nan 8.250 nan 0.000 0.488 193 R N 1.340 121.874 120.500 0.058 0.000 2.334 193 R HA -0.019 4.321 4.340 -0.000 0.000 0.216 193 R C 0.214 176.551 176.300 0.062 0.000 0.905 193 R CA -0.001 56.138 56.100 0.066 0.000 1.064 193 R CB -0.012 30.326 30.300 0.064 0.000 1.046 193 R HN 0.701 nan 8.270 nan 0.000 0.508 194 D N 0.000 120.433 120.400 0.055 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.032 54.000 0.053 0.000 0.868 194 D CB 0.000 40.825 40.800 0.042 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683