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 1erx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 c N 1.699 120.296 118.600 -0.004 0.000 2.358 2 c HA 0.807 5.378 4.570 0.001 0.000 0.342 2 c C 1.702 175.827 174.090 0.058 0.000 1.234 2 c CA 0.490 56.834 56.329 0.025 0.000 1.969 2 c CB 1.060 43.591 42.510 0.036 0.000 2.346 2 c HN 1.164 nan 8.230 nan 0.000 0.525 3 T N -1.878 112.716 114.554 0.067 0.000 3.041 3 T HA 0.201 4.551 4.350 0.001 0.000 0.276 3 T C 0.061 174.790 174.700 0.048 0.000 0.948 3 T CA -0.027 62.106 62.100 0.055 0.000 0.885 3 T CB 0.108 69.005 68.868 0.049 0.000 1.175 3 T HN 0.502 nan 8.240 nan 0.000 0.529 4 K N 2.859 123.287 120.400 0.046 0.000 2.244 4 K HA 0.453 4.773 4.320 0.001 0.000 0.260 4 K C -1.026 175.494 176.600 -0.133 0.000 0.951 4 K CA -0.626 55.643 56.287 -0.031 0.000 0.826 4 K CB 1.566 34.053 32.500 -0.021 0.000 1.108 4 K HN 0.082 nan 8.250 nan 0.000 0.433 5 N N 2.034 120.676 118.700 -0.097 0.000 2.719 5 N HA 0.120 4.860 4.740 0.001 0.000 0.243 5 N C -0.853 174.564 175.510 -0.156 0.000 1.104 5 N CA -0.201 52.783 53.050 -0.111 0.000 0.981 5 N CB 0.229 38.685 38.487 -0.051 0.000 1.290 5 N HN 0.596 nan 8.380 nan 0.000 0.513 6 A N 3.692 126.333 122.820 -0.298 0.000 2.511 6 A HA 0.251 4.571 4.320 0.001 0.000 0.242 6 A C 0.261 177.769 177.584 -0.126 0.000 1.069 6 A CA -0.142 51.754 52.037 -0.235 0.000 0.763 6 A CB 0.083 18.873 19.000 -0.350 0.000 1.001 6 A HN 0.571 nan 8.150 nan 0.000 0.498 7 I N 1.980 122.507 120.570 -0.072 0.000 2.342 7 I HA 0.369 4.539 4.170 0.001 0.000 0.291 7 I C 1.002 177.079 176.117 -0.066 0.000 1.010 7 I CA -0.328 60.938 61.300 -0.057 0.000 1.308 7 I CB 0.366 38.349 38.000 -0.028 0.000 1.400 7 I HN 0.723 nan 8.210 nan 0.000 0.488 8 A N 6.174 128.939 122.820 -0.091 0.000 2.386 8 A HA 0.155 4.476 4.320 0.001 0.000 0.248 8 A C 0.485 178.030 177.584 -0.064 0.000 1.082 8 A CA -0.350 51.607 52.037 -0.133 0.000 0.789 8 A CB 0.189 19.083 19.000 -0.177 0.000 1.025 8 A HN 0.784 nan 8.150 nan 0.000 0.490 9 Q N 0.826 120.583 119.800 -0.072 0.000 2.269 9 Q HA 0.052 4.393 4.340 0.001 0.000 0.300 9 Q C -0.353 175.698 176.000 0.085 0.000 1.070 9 Q CA 0.359 56.185 55.803 0.039 0.000 0.957 9 Q CB 0.168 28.948 28.738 0.071 0.000 1.131 9 Q HN 0.717 nan 8.270 nan 0.000 0.377 10 T N 3.576 118.179 114.554 0.081 0.000 2.871 10 T HA 0.200 4.550 4.350 0.001 0.000 0.296 10 T C 0.927 175.691 174.700 0.107 0.000 0.998 10 T CA 0.839 62.989 62.100 0.083 0.000 1.162 10 T CB 0.293 69.200 68.868 0.065 0.000 0.947 10 T HN 0.948 nan 8.240 nan 0.000 0.536 11 G N 3.029 111.895 108.800 0.110 0.000 2.153 11 G HA2 -0.264 3.696 3.960 0.001 0.000 0.252 11 G HA3 -0.264 3.696 3.960 0.001 0.000 0.252 11 G C 0.082 175.063 174.900 0.135 0.000 0.994 11 G CA -0.177 44.983 45.100 0.101 0.000 0.698 11 G HN 0.797 nan 8.290 nan 0.000 0.521 12 F N 1.436 121.403 119.950 0.028 0.000 2.623 12 F HA 0.358 4.886 4.527 0.001 0.000 0.383 12 F C 0.457 176.304 175.800 0.077 0.000 1.077 12 F CA -0.629 57.392 58.000 0.035 0.000 1.268 12 F CB 0.583 39.608 39.000 0.042 0.000 1.053 12 F HN 0.118 nan 8.300 nan 0.000 0.571 13 N N 6.252 124.600 118.700 -0.587 0.000 2.678 13 N HA 0.066 4.807 4.740 0.001 0.000 0.231 13 N C 0.816 175.866 175.510 -0.767 0.000 1.038 13 N CA -0.280 52.486 53.050 -0.474 0.000 0.932 13 N CB 0.562 38.935 38.487 -0.190 0.000 1.176 13 N HN 0.830 nan 8.380 nan 0.000 0.511 14 K N 1.898 121.905 120.400 -0.656 0.000 2.057 14 K HA -0.108 4.213 4.320 0.001 0.000 0.207 14 K C 0.122 176.800 176.600 0.130 0.000 1.049 14 K CA 1.147 57.309 56.287 -0.210 0.000 0.931 14 K CB 0.099 32.686 32.500 0.145 0.000 0.714 14 K HN 0.160 nan 8.250 nan 0.000 0.440 15 D N 1.214 121.644 120.400 0.050 0.000 2.178 15 D HA -0.059 4.581 4.640 0.001 0.000 0.202 15 D C 1.760 178.116 176.300 0.093 0.000 0.974 15 D CA 0.948 55.007 54.000 0.099 0.000 0.841 15 D CB 0.041 40.867 40.800 0.044 0.000 0.953 15 D HN 0.297 nan 8.370 nan 0.000 0.478 16 K N -0.400 120.025 120.400 0.043 0.000 2.097 16 K HA -0.139 4.182 4.320 0.001 0.000 0.205 16 K C 2.083 178.752 176.600 0.115 0.000 1.050 16 K CA 0.608 56.923 56.287 0.047 0.000 0.938 16 K CB -0.139 32.374 32.500 0.022 0.000 0.718 16 K HN 0.225 nan 8.250 nan 0.000 0.442 17 Y N 0.202 120.535 120.300 0.055 0.000 2.184 17 Y HA -0.094 4.457 4.550 0.002 0.000 0.290 17 Y C 0.709 176.639 175.900 0.049 0.000 1.129 17 Y CA 1.204 59.402 58.100 0.163 0.000 1.144 17 Y CB 0.112 38.684 38.460 0.187 0.000 0.995 17 Y HN -0.157 nan 8.280 nan 0.000 0.513 18 F N 2.354 122.493 119.950 0.315 0.000 2.733 18 F HA 0.144 4.672 4.527 0.000 0.000 0.344 18 F C 0.782 176.612 175.800 0.049 0.000 1.179 18 F CA -0.384 57.722 58.000 0.176 0.000 1.316 18 F CB -0.549 38.560 39.000 0.182 0.000 1.577 18 F HN 0.258 nan 8.300 nan 0.000 0.591 19 N N -0.180 118.559 118.700 0.066 0.000 2.236 19 N HA 0.176 4.916 4.740 0.001 0.000 0.196 19 N C 1.448 176.941 175.510 -0.029 0.000 1.114 19 N CA 0.619 53.675 53.050 0.010 0.000 0.859 19 N CB 0.527 38.984 38.487 -0.049 0.000 0.982 19 N HN 0.442 nan 8.380 nan 0.000 0.493 20 G N -0.408 108.375 108.800 -0.028 0.000 2.194 20 G HA2 -0.262 3.698 3.960 0.001 0.000 0.236 20 G HA3 -0.262 3.698 3.960 0.001 0.000 0.236 20 G C -0.344 174.487 174.900 -0.114 0.000 0.987 20 G CA 0.256 45.329 45.100 -0.045 0.000 0.635 20 G HN 0.584 nan 8.290 nan 0.000 0.520 21 D N -0.366 119.909 120.400 -0.209 0.000 2.466 21 D HA 0.613 5.254 4.640 0.001 0.000 0.262 21 D C 0.663 176.731 176.300 -0.387 0.000 1.177 21 D CA -0.325 53.496 54.000 -0.298 0.000 1.035 21 D CB 1.546 42.118 40.800 -0.379 0.000 1.105 21 D HN 0.180 nan 8.370 nan 0.000 0.551 22 V N 1.102 120.750 119.914 -0.443 0.000 2.539 22 V HA 0.353 4.474 4.120 0.001 0.000 0.292 22 V C -0.611 175.045 176.094 -0.730 0.000 1.045 22 V CA -0.443 61.552 62.300 -0.509 0.000 0.945 22 V CB 1.214 32.724 31.823 -0.522 0.000 0.993 22 V HN 0.459 nan 8.190 nan 0.000 0.464 23 W N 2.941 123.919 121.300 -0.537 0.000 2.587 23 W HA 0.619 5.280 4.660 0.002 0.000 0.324 23 W C -0.985 175.186 176.519 -0.580 0.000 1.040 23 W CA -0.534 56.539 57.345 -0.454 0.000 1.222 23 W CB 1.336 30.652 29.460 -0.240 0.000 1.381 23 W HN 0.449 nan 8.180 nan 0.000 0.483 24 Y N 1.990 122.361 120.300 0.118 0.000 2.330 24 Y HA 0.436 4.986 4.550 0.001 0.000 0.336 24 Y C 0.353 176.322 175.900 0.115 0.000 1.036 24 Y CA -1.257 56.817 58.100 -0.042 0.000 1.125 24 Y CB 0.687 39.022 38.460 -0.208 0.000 1.194 24 Y HN -0.019 nan 8.280 nan 0.000 0.469 25 V N 3.421 123.492 119.914 0.261 0.000 2.427 25 V HA 0.037 4.157 4.120 0.001 0.000 0.268 25 V C 0.883 177.166 176.094 0.315 0.000 1.046 25 V CA 0.425 62.884 62.300 0.264 0.000 0.970 25 V CB 0.529 32.481 31.823 0.216 0.000 1.001 25 V HN 1.081 nan 8.190 nan 0.000 0.476 26 T N 0.457 115.192 114.554 0.302 0.000 3.040 26 T HA 0.182 4.532 4.350 0.001 0.000 0.252 26 T C 0.178 175.058 174.700 0.300 0.000 1.064 26 T CA 0.138 62.409 62.100 0.286 0.000 1.110 26 T CB 0.140 69.155 68.868 0.244 0.000 0.921 26 T HN 0.634 nan 8.240 nan 0.000 0.480 27 D N 0.084 120.693 120.400 0.348 0.000 2.753 27 D HA 0.566 5.207 4.640 0.001 0.000 0.224 27 D C -1.477 175.121 176.300 0.497 0.000 1.213 27 D CA -0.844 53.362 54.000 0.343 0.000 0.833 27 D CB 1.604 42.603 40.800 0.332 0.000 1.607 27 D HN 0.478 nan 8.370 nan 0.000 0.463 28 Y N -0.068 120.398 120.300 0.277 0.000 2.615 28 Y HA 0.850 5.401 4.550 0.000 0.000 0.341 28 Y C -2.049 173.688 175.900 -0.271 0.000 1.089 28 Y CA -1.525 56.638 58.100 0.104 0.000 1.049 28 Y CB 1.279 39.748 38.460 0.016 0.000 1.296 28 Y HN 0.398 nan 8.280 nan 0.000 0.470 29 L N 2.550 123.591 121.223 -0.305 0.000 2.562 29 L HA 0.500 4.840 4.340 0.001 0.000 0.266 29 L C -2.019 174.767 176.870 -0.141 0.000 0.949 29 L CA -0.317 54.221 54.840 -0.503 0.000 0.879 29 L CB 1.965 43.308 42.059 -1.192 0.000 1.278 29 L HN 0.890 nan 8.230 nan 0.000 0.404 30 D N 4.316 124.672 120.400 -0.074 0.000 2.308 30 D HA 0.318 4.959 4.640 0.001 0.000 0.242 30 D C 0.911 177.185 176.300 -0.043 0.000 1.059 30 D CA -0.333 53.635 54.000 -0.054 0.000 0.830 30 D CB 1.821 42.584 40.800 -0.063 0.000 1.161 30 D HN 0.706 nan 8.370 nan 0.000 0.494 31 L N 2.212 123.434 121.223 -0.003 0.000 2.362 31 L HA -0.020 4.320 4.340 0.001 0.000 0.219 31 L C 0.678 177.540 176.870 -0.014 0.000 1.134 31 L CA 0.894 55.743 54.840 0.015 0.000 0.807 31 L CB -0.032 42.073 42.059 0.077 0.000 0.927 31 L HN 0.326 nan 8.230 nan 0.000 0.447 32 E N 0.741 120.921 120.200 -0.033 0.000 2.373 32 E HA 0.110 4.461 4.350 0.001 0.000 0.233 32 E C -1.563 175.009 176.600 -0.045 0.000 1.035 32 E CA -1.659 54.718 56.400 -0.039 0.000 0.930 32 E CB 0.822 30.493 29.700 -0.048 0.000 1.278 32 E HN 0.102 nan 8.360 nan 0.000 0.452 33 P HA -0.175 nan 4.420 nan 0.000 0.218 33 P C 0.428 177.708 177.300 -0.033 0.000 1.148 33 P CA 1.056 64.132 63.100 -0.039 0.000 0.822 33 P CB 0.373 32.048 31.700 -0.043 0.000 0.784 34 D N -0.412 119.967 120.400 -0.035 0.000 2.371 34 D HA -0.084 4.556 4.640 0.001 0.000 0.221 34 D C 1.136 177.408 176.300 -0.047 0.000 0.986 34 D CA 0.704 54.684 54.000 -0.034 0.000 0.899 34 D CB -0.570 40.212 40.800 -0.030 0.000 0.902 34 D HN 0.152 nan 8.370 nan 0.000 0.530 35 D N -0.264 120.099 120.400 -0.062 0.000 2.312 35 D HA -0.043 4.597 4.640 0.001 0.000 0.211 35 D C 0.849 177.081 176.300 -0.112 0.000 0.964 35 D CA 0.451 54.400 54.000 -0.085 0.000 0.877 35 D CB 0.445 41.184 40.800 -0.102 0.000 0.924 35 D HN 0.175 nan 8.370 nan 0.000 0.515 36 V N -2.993 116.856 119.914 -0.109 0.000 2.962 36 V HA 0.634 4.754 4.120 0.001 0.000 0.313 36 V C -2.766 173.277 176.094 -0.085 0.000 1.099 36 V CA -2.301 59.895 62.300 -0.174 0.000 0.971 36 V CB 1.813 33.457 31.823 -0.299 0.000 1.028 36 V HN -0.321 nan 8.190 nan 0.000 0.430 37 P HA 0.283 nan 4.420 nan 0.000 0.269 37 P C 0.275 177.653 177.300 0.130 0.000 1.217 37 P CA -0.223 62.901 63.100 0.040 0.000 0.783 37 P CB 0.488 32.264 31.700 0.127 0.000 0.898 38 K N 0.576 121.049 120.400 0.121 0.000 2.418 38 K HA 0.025 4.346 4.320 0.001 0.000 0.195 38 K C 0.322 177.036 176.600 0.190 0.000 1.035 38 K CA 0.739 57.106 56.287 0.133 0.000 1.003 38 K CB 0.189 32.718 32.500 0.048 0.000 0.793 38 K HN 0.410 nan 8.250 nan 0.000 0.494 39 R N 0.010 120.628 120.500 0.197 0.000 2.561 39 R HA 0.396 4.737 4.340 0.001 0.000 0.297 39 R C -1.211 175.235 176.300 0.244 0.000 0.969 39 R CA -0.659 55.556 56.100 0.191 0.000 0.879 39 R CB 1.081 31.427 30.300 0.076 0.000 1.178 39 R HN -0.077 nan 8.270 nan 0.000 0.445 40 Y N -0.128 120.206 120.300 0.056 0.000 2.677 40 Y HA 0.381 4.932 4.550 0.001 0.000 0.334 40 Y C -1.331 174.563 175.900 -0.009 0.000 1.196 40 Y CA -0.570 57.490 58.100 -0.067 0.000 1.059 40 Y CB 2.086 40.413 38.460 -0.222 0.000 1.315 40 Y HN 0.698 nan 8.280 nan 0.000 0.455 41 c N 2.873 121.303 118.600 -0.283 0.000 2.482 41 c HA 0.995 5.566 4.570 0.001 0.000 0.317 41 c C -0.662 173.373 174.090 -0.092 0.000 1.197 41 c CA -0.510 55.788 56.329 -0.051 0.000 1.432 41 c CB 0.505 43.001 42.510 -0.023 0.000 2.062 41 c HN 0.815 nan 8.230 nan 0.000 0.471 42 A N 1.962 124.867 122.820 0.142 0.000 2.574 42 A HA 1.026 5.346 4.320 0.001 0.000 0.297 42 A C -1.066 176.645 177.584 0.212 0.000 1.062 42 A CA 0.019 52.049 52.037 -0.011 0.000 0.686 42 A CB 1.393 20.265 19.000 -0.214 0.000 1.285 42 A HN 1.879 nan 8.150 nan 0.000 0.403 43 A N 0.287 123.201 122.820 0.157 0.000 2.609 43 A HA 0.914 5.235 4.320 0.001 0.000 0.291 43 A C -1.225 176.391 177.584 0.053 0.000 1.096 43 A CA -0.047 52.050 52.037 0.101 0.000 0.684 43 A CB 1.074 20.114 19.000 0.067 0.000 1.282 43 A HN 2.377 nan 8.150 nan 0.000 0.412 44 L N -2.325 118.900 121.223 0.004 0.000 2.479 44 L HA 1.042 5.383 4.340 0.001 0.000 0.255 44 L C -0.374 176.495 176.870 -0.002 0.000 1.026 44 L CA -0.796 54.069 54.840 0.042 0.000 0.842 44 L CB 1.801 43.903 42.059 0.072 0.000 1.444 44 L HN 1.389 nan 8.230 nan 0.000 0.409 45 A N 0.840 123.672 122.820 0.020 0.000 2.340 45 A HA 1.005 5.326 4.320 0.001 0.000 0.331 45 A C -0.503 177.102 177.584 0.035 0.000 1.140 45 A CA -0.100 51.925 52.037 -0.020 0.000 0.801 45 A CB 1.519 20.500 19.000 -0.032 0.000 1.234 45 A HN 1.499 nan 8.150 nan 0.000 0.469 46 A N 0.710 123.535 122.820 0.009 0.000 2.398 46 A HA 0.902 5.222 4.320 0.001 0.000 0.301 46 A C -0.104 177.579 177.584 0.164 0.000 1.041 46 A CA 0.107 52.204 52.037 0.100 0.000 0.711 46 A CB 1.391 20.354 19.000 -0.061 0.000 1.240 46 A HN 2.357 nan 8.150 nan 0.000 0.420 47 G N -0.197 108.784 108.800 0.302 0.000 2.559 47 G HA2 0.567 4.528 3.960 0.001 0.000 0.291 47 G HA3 0.567 4.528 3.960 0.001 0.000 0.291 47 G C -1.035 173.962 174.900 0.162 0.000 1.424 47 G CA -0.363 44.874 45.100 0.228 0.000 0.786 47 G HN 0.710 nan 8.290 nan 0.000 0.485 48 T N 0.648 115.257 114.554 0.091 0.000 2.767 48 T HA 0.654 5.005 4.350 0.001 0.000 0.288 48 T C 0.097 174.811 174.700 0.023 0.000 0.963 48 T CA 0.337 62.452 62.100 0.025 0.000 1.019 48 T CB 1.284 70.158 68.868 0.009 0.000 0.923 48 T HN 1.215 nan 8.240 nan 0.000 0.468 49 A N 2.498 125.326 122.820 0.013 0.000 2.335 49 A HA 0.621 4.941 4.320 0.001 0.000 0.304 49 A C 0.622 178.210 177.584 0.006 0.000 1.118 49 A CA -0.881 51.163 52.037 0.013 0.000 0.757 49 A CB 0.506 19.517 19.000 0.018 0.000 1.188 49 A HN 1.045 nan 8.150 nan 0.000 0.460 50 S N 1.325 117.028 115.700 0.004 0.000 3.491 50 S HA -0.122 4.349 4.470 0.001 0.000 0.371 50 S C 1.496 176.095 174.600 -0.002 0.000 0.980 50 S CA 1.544 59.745 58.200 0.002 0.000 1.204 50 S CB -1.772 61.429 63.200 0.002 0.000 0.915 50 S HN 2.813 nan 8.310 nan 0.000 0.482 51 G N -0.756 108.042 108.800 -0.004 0.000 2.225 51 G HA2 -0.316 3.645 3.960 0.001 0.000 0.254 51 G HA3 -0.316 3.645 3.960 0.001 0.000 0.254 51 G C -0.081 174.808 174.900 -0.018 0.000 0.988 51 G CA 0.526 45.621 45.100 -0.009 0.000 0.625 51 G HN 0.649 nan 8.290 nan 0.000 0.527 52 K N 0.200 120.590 120.400 -0.018 0.000 2.156 52 K HA 0.629 4.950 4.320 0.001 0.000 0.271 52 K C -0.163 176.406 176.600 -0.052 0.000 0.995 52 K CA -1.170 55.100 56.287 -0.029 0.000 0.890 52 K CB 2.151 34.642 32.500 -0.015 0.000 1.073 52 K HN 0.136 nan 8.250 nan 0.000 0.454 53 L N 3.397 124.559 121.223 -0.102 0.000 2.361 53 L HA 0.139 4.479 4.340 0.001 0.000 0.278 53 L C -0.192 176.615 176.870 -0.105 0.000 1.113 53 L CA 0.783 55.507 54.840 -0.193 0.000 0.849 53 L CB 0.061 41.894 42.059 -0.375 0.000 1.155 53 L HN 0.345 nan 8.230 nan 0.000 0.452 54 K N 4.482 124.872 120.400 -0.016 0.000 2.435 54 K HA 0.580 4.900 4.320 0.001 0.000 0.251 54 K C -1.026 175.652 176.600 0.130 0.000 0.954 54 K CA -0.698 55.621 56.287 0.053 0.000 0.820 54 K CB 2.288 34.823 32.500 0.058 0.000 1.292 54 K HN 0.524 nan 8.250 nan 0.000 0.436 55 E N 0.373 120.648 120.200 0.126 0.000 2.317 55 E HA 0.621 4.971 4.350 0.001 0.000 0.270 55 E C -1.290 175.399 176.600 0.148 0.000 0.885 55 E CA -1.044 55.437 56.400 0.135 0.000 0.760 55 E CB 2.439 32.200 29.700 0.102 0.000 1.227 55 E HN 0.606 nan 8.360 nan 0.000 0.434 56 A N 3.271 126.171 122.820 0.135 0.000 2.318 56 A HA 0.662 4.983 4.320 0.001 0.000 0.317 56 A C -0.931 176.757 177.584 0.173 0.000 1.159 56 A CA -0.564 51.572 52.037 0.165 0.000 0.799 56 A CB 0.428 19.515 19.000 0.144 0.000 1.194 56 A HN 0.498 nan 8.150 nan 0.000 0.479 57 L N 1.655 123.008 121.223 0.217 0.000 2.342 57 L HA 0.594 4.934 4.340 0.001 0.000 0.271 57 L C -0.933 176.059 176.870 0.203 0.000 1.008 57 L CA -0.897 54.045 54.840 0.171 0.000 0.818 57 L CB 1.830 43.975 42.059 0.143 0.000 1.296 57 L HN 0.766 nan 8.230 nan 0.000 0.427 58 Y N 0.993 121.230 120.300 -0.105 0.000 2.373 58 Y HA 0.531 5.082 4.550 0.001 0.000 0.336 58 Y C -1.142 174.527 175.900 -0.384 0.000 0.979 58 Y CA -0.750 57.126 58.100 -0.373 0.000 1.080 58 Y CB 1.200 39.475 38.460 -0.307 0.000 1.190 58 Y HN 0.504 nan 8.280 nan 0.000 0.446 59 H N 5.144 123.527 119.070 -1.145 0.000 2.538 59 H HA 0.478 5.035 4.556 0.001 0.000 0.353 59 H C -1.879 172.649 175.328 -1.333 0.000 1.109 59 H CA -0.702 54.649 56.048 -1.162 0.000 1.192 59 H CB 1.681 30.654 29.762 -1.315 0.000 1.555 59 H HN 0.615 nan 8.280 nan 0.000 0.518 60 Y N 1.860 121.425 120.300 -1.225 0.000 2.396 60 Y HA 0.248 4.799 4.550 0.001 0.000 0.332 60 Y C -1.538 173.775 175.900 -0.978 0.000 1.034 60 Y CA -1.092 56.462 58.100 -0.911 0.000 1.057 60 Y CB 1.641 39.675 38.460 -0.710 0.000 1.220 60 Y HN 0.630 nan 8.280 nan 0.000 0.440 61 D N 8.336 128.049 120.400 -1.146 0.000 2.359 61 D HA 0.296 4.936 4.640 0.001 0.000 0.230 61 D C -2.113 173.524 176.300 -1.105 0.000 1.118 61 D CA -2.301 51.130 54.000 -0.948 0.000 0.844 61 D CB 2.201 42.764 40.800 -0.396 0.000 1.059 61 D HN 0.399 nan 8.370 nan 0.000 0.493 62 P HA -0.015 nan 4.420 nan 0.000 0.245 62 P C 0.713 177.822 177.300 -0.319 0.000 1.212 62 P CA 0.288 62.970 63.100 -0.697 0.000 0.774 62 P CB 0.760 32.308 31.700 -0.254 0.000 0.999 63 K N -0.341 119.898 120.400 -0.268 0.000 2.240 63 K HA 0.064 4.385 4.320 0.001 0.000 0.202 63 K C 2.098 178.629 176.600 -0.115 0.000 1.053 63 K CA 1.721 57.930 56.287 -0.131 0.000 0.973 63 K CB -1.200 31.253 32.500 -0.078 0.000 0.924 63 K HN 0.197 nan 8.250 nan 0.000 0.477 64 T N -0.313 114.160 114.554 -0.135 0.000 2.985 64 T HA -0.056 4.294 4.350 0.001 0.000 0.266 64 T C 0.579 175.231 174.700 -0.079 0.000 1.076 64 T CA 0.506 62.557 62.100 -0.082 0.000 1.135 64 T CB 0.042 68.877 68.868 -0.055 0.000 0.890 64 T HN 0.115 nan 8.240 nan 0.000 0.480 65 Q N 0.136 119.831 119.800 -0.175 0.000 2.424 65 Q HA -0.167 4.174 4.340 0.001 0.000 0.234 65 Q C -0.301 175.721 176.000 0.035 0.000 0.748 65 Q CA 1.112 56.871 55.803 -0.073 0.000 1.286 65 Q CB -2.639 26.157 28.738 0.097 0.000 1.494 65 Q HN 0.771 nan 8.270 nan 0.000 0.683 66 D N 1.123 121.516 120.400 -0.011 0.000 2.581 66 D HA 0.115 4.756 4.640 0.001 0.000 0.238 66 D C -0.622 175.742 176.300 0.106 0.000 1.145 66 D CA 1.151 55.197 54.000 0.077 0.000 0.866 66 D CB 0.526 41.383 40.800 0.095 0.000 1.151 66 D HN 0.084 nan 8.370 nan 0.000 0.500 67 T N 4.496 119.180 114.554 0.215 0.000 2.921 67 T HA 0.598 4.948 4.350 0.001 0.000 0.297 67 T C -0.838 174.025 174.700 0.271 0.000 1.013 67 T CA -0.679 61.512 62.100 0.153 0.000 0.990 67 T CB 0.495 69.506 68.868 0.238 0.000 1.023 67 T HN 0.328 nan 8.240 nan 0.000 0.447 68 F N 0.360 120.300 119.950 -0.016 0.000 2.654 68 F HA 0.799 5.326 4.527 0.001 0.000 0.308 68 F C -1.999 173.798 175.800 -0.005 0.000 1.108 68 F CA -1.651 56.385 58.000 0.059 0.000 0.957 68 F CB 0.923 39.938 39.000 0.026 0.000 1.309 68 F HN 0.413 nan 8.300 nan 0.000 0.446 69 Y N 0.271 120.757 120.300 0.310 0.000 2.487 69 Y HA 0.660 5.211 4.550 0.001 0.000 0.337 69 Y C -0.853 175.215 175.900 0.279 0.000 1.076 69 Y CA -0.593 57.666 58.100 0.264 0.000 1.115 69 Y CB 2.093 40.682 38.460 0.215 0.000 1.235 69 Y HN 0.654 nan 8.280 nan 0.000 0.468 70 D N -0.027 120.617 120.400 0.407 0.000 2.661 70 D HA 0.603 5.243 4.640 0.001 0.000 0.228 70 D C -1.577 174.904 176.300 0.301 0.000 1.183 70 D CA -0.520 53.686 54.000 0.344 0.000 0.844 70 D CB 2.464 43.451 40.800 0.312 0.000 1.555 70 D HN 0.136 nan 8.370 nan 0.000 0.453 71 V N 1.401 121.481 119.914 0.277 0.000 2.495 71 V HA 0.678 4.799 4.120 0.001 0.000 0.298 71 V C -0.544 175.700 176.094 0.250 0.000 1.031 71 V CA -0.409 62.025 62.300 0.223 0.000 0.871 71 V CB 1.696 33.615 31.823 0.161 0.000 0.988 71 V HN 0.609 nan 8.190 nan 0.000 0.432 72 S N 3.424 119.259 115.700 0.225 0.000 2.526 72 S HA 0.562 5.033 4.470 0.001 0.000 0.293 72 S C -0.842 173.823 174.600 0.109 0.000 1.092 72 S CA -0.882 57.447 58.200 0.214 0.000 0.980 72 S CB 1.838 65.217 63.200 0.298 0.000 1.048 72 S HN 0.778 nan 8.310 nan 0.000 0.483 73 E N 1.597 121.837 120.200 0.066 0.000 2.134 73 E HA 0.438 4.789 4.350 0.001 0.000 0.278 73 E C -1.316 175.276 176.600 -0.013 0.000 0.959 73 E CA -0.680 55.731 56.400 0.019 0.000 0.783 73 E CB 0.987 30.696 29.700 0.014 0.000 1.095 73 E HN 0.198 nan 8.360 nan 0.000 0.399 74 L N 3.308 124.506 121.223 -0.041 0.000 2.295 74 L HA 0.233 4.574 4.340 0.001 0.000 0.285 74 L C -0.089 176.785 176.870 0.005 0.000 1.035 74 L CA -0.494 54.322 54.840 -0.040 0.000 0.806 74 L CB 1.212 43.188 42.059 -0.139 0.000 1.214 74 L HN 0.389 nan 8.230 nan 0.000 0.426 75 Q N 2.002 121.842 119.800 0.066 0.000 2.266 75 Q HA 0.523 4.864 4.340 0.001 0.000 0.261 75 Q C -0.830 175.277 176.000 0.178 0.000 0.985 75 Q CA -0.792 55.057 55.803 0.077 0.000 0.873 75 Q CB 2.507 31.261 28.738 0.026 0.000 1.306 75 Q HN 0.303 nan 8.270 nan 0.000 0.447 76 V N 3.244 123.245 119.914 0.144 0.000 2.461 76 V HA 0.053 4.174 4.120 0.001 0.000 0.275 76 V C 1.052 177.144 176.094 -0.003 0.000 1.047 76 V CA -0.067 62.301 62.300 0.114 0.000 0.955 76 V CB 0.924 32.814 31.823 0.111 0.000 0.988 76 V HN 0.685 nan 8.190 nan 0.000 0.471 77 E N 2.582 122.730 120.200 -0.087 0.000 2.201 77 E HA 0.135 4.485 4.350 0.001 0.000 0.193 77 E C 0.695 177.242 176.600 -0.089 0.000 0.957 77 E CA 0.792 57.146 56.400 -0.077 0.000 0.858 77 E CB 0.627 30.283 29.700 -0.073 0.000 0.816 77 E HN 0.826 nan 8.360 nan 0.000 0.475 78 S N -0.576 115.035 115.700 -0.148 0.000 2.636 78 S HA 0.303 4.773 4.470 0.001 0.000 0.266 78 S C -0.975 173.539 174.600 -0.144 0.000 1.147 78 S CA -1.023 57.113 58.200 -0.106 0.000 0.815 78 S CB 0.969 64.120 63.200 -0.082 0.000 1.119 78 S HN 0.029 nan 8.310 nan 0.000 0.470 79 L N 2.246 123.445 121.223 -0.040 0.000 2.562 79 L HA 0.516 4.857 4.340 0.001 0.000 0.271 79 L C 1.383 178.239 176.870 -0.024 0.000 1.167 79 L CA 2.388 57.260 54.840 0.054 0.000 0.917 79 L CB -0.526 41.613 42.059 0.133 0.000 1.187 79 L HN 1.709 nan 8.230 nan 0.000 0.482 80 G N 3.185 111.961 108.800 -0.039 0.000 2.176 80 G HA2 -0.304 3.657 3.960 0.001 0.000 0.253 80 G HA3 -0.304 3.657 3.960 0.001 0.000 0.253 80 G C 0.326 174.910 174.900 -0.527 0.000 0.979 80 G CA 0.347 45.218 45.100 -0.381 0.000 0.641 80 G HN 0.752 nan 8.290 nan 0.000 0.530 81 K N -0.020 119.896 120.400 -0.807 0.000 2.507 81 K HA 0.690 5.011 4.320 0.001 0.000 0.252 81 K C -1.087 175.046 176.600 -0.777 0.000 0.943 81 K CA -0.903 55.042 56.287 -0.570 0.000 0.808 81 K CB 1.034 33.371 32.500 -0.273 0.000 1.142 81 K HN 0.149 nan 8.250 nan 0.000 0.426 82 Y N 0.317 120.710 120.300 0.154 0.000 2.576 82 Y HA 0.417 4.968 4.550 0.002 0.000 0.346 82 Y C -0.219 175.760 175.900 0.131 0.000 1.018 82 Y CA -0.994 57.190 58.100 0.141 0.000 1.050 82 Y CB 2.603 41.176 38.460 0.188 0.000 1.280 82 Y HN 0.333 nan 8.280 nan 0.000 0.474 83 T N 1.888 116.571 114.554 0.216 0.000 2.786 83 T HA 0.773 5.124 4.350 0.001 0.000 0.283 83 T C -0.763 173.957 174.700 0.033 0.000 0.992 83 T CA -0.691 61.485 62.100 0.128 0.000 0.954 83 T CB 0.906 69.798 68.868 0.040 0.000 0.934 83 T HN 0.750 nan 8.240 nan 0.000 0.440 84 A N 3.867 126.620 122.820 -0.112 0.000 2.343 84 A HA 0.733 5.054 4.320 0.001 0.000 0.316 84 A C 0.229 177.750 177.584 -0.106 0.000 1.104 84 A CA -1.032 50.843 52.037 -0.269 0.000 0.768 84 A CB 0.701 19.203 19.000 -0.831 0.000 1.213 84 A HN 0.839 nan 8.150 nan 0.000 0.456 85 N N 0.205 118.908 118.700 0.005 0.000 2.327 85 N HA 0.694 5.435 4.740 0.001 0.000 0.257 85 N C -0.579 175.083 175.510 0.254 0.000 1.281 85 N CA -0.177 52.912 53.050 0.065 0.000 0.942 85 N CB 0.118 38.598 38.487 -0.012 0.000 1.199 85 N HN 0.761 nan 8.380 nan 0.000 0.532 86 F N -4.615 115.428 119.950 0.155 0.000 2.665 86 F HA 0.551 5.078 4.527 0.000 0.000 0.308 86 F C -1.269 174.616 175.800 0.142 0.000 1.112 86 F CA -1.263 56.853 58.000 0.193 0.000 0.972 86 F CB 1.355 40.532 39.000 0.296 0.000 1.295 86 F HN 0.664 nan 8.300 nan 0.000 0.440 87 K N 1.963 122.554 120.400 0.319 0.000 2.324 87 K HA 0.484 4.805 4.320 0.001 0.000 0.253 87 K C -1.369 175.418 176.600 0.312 0.000 0.932 87 K CA -1.008 55.418 56.287 0.232 0.000 0.799 87 K CB 2.818 35.399 32.500 0.135 0.000 1.154 87 K HN 0.819 nan 8.250 nan 0.000 0.425 88 K N 2.793 123.364 120.400 0.285 0.000 2.322 88 K HA 0.157 4.477 4.320 0.001 0.000 0.283 88 K C -0.386 176.339 176.600 0.209 0.000 1.042 88 K CA -0.554 55.891 56.287 0.263 0.000 0.958 88 K CB 0.787 33.409 32.500 0.204 0.000 0.984 88 K HN 0.625 nan 8.250 nan 0.000 0.473 89 V N 0.490 120.547 119.914 0.238 0.000 3.102 89 V HA 0.433 4.553 4.120 0.001 0.000 0.312 89 V C -0.661 175.553 176.094 0.200 0.000 1.135 89 V CA -1.151 61.258 62.300 0.182 0.000 1.022 89 V CB 1.642 33.555 31.823 0.149 0.000 1.056 89 V HN 0.921 nan 8.190 nan 0.000 0.436 90 D N 1.386 121.859 120.400 0.120 0.000 2.414 90 D HA 0.146 4.787 4.640 0.001 0.000 0.251 90 D C 0.997 177.258 176.300 -0.066 0.000 1.252 90 D CA -0.024 54.031 54.000 0.091 0.000 0.999 90 D CB 0.723 41.557 40.800 0.057 0.000 1.093 90 D HN 0.851 nan 8.370 nan 0.000 0.515 91 K N -0.675 119.581 120.400 -0.239 0.000 2.360 91 K HA -0.090 4.230 4.320 0.001 0.000 0.201 91 K C 0.607 176.998 176.600 -0.349 0.000 1.046 91 K CA 0.933 56.823 56.287 -0.661 0.000 0.945 91 K CB -0.259 31.864 32.500 -0.627 0.000 0.750 91 K HN 0.136 nan 8.250 nan 0.000 0.464 92 N N 0.140 118.739 118.700 -0.169 0.000 2.280 92 N HA 0.073 4.814 4.740 0.001 0.000 0.192 92 N C 0.755 176.231 175.510 -0.055 0.000 1.109 92 N CA 0.883 53.875 53.050 -0.097 0.000 0.855 92 N CB 1.185 39.637 38.487 -0.058 0.000 0.974 92 N HN 0.557 nan 8.380 nan 0.000 0.482 93 G N 0.397 109.173 108.800 -0.040 0.000 2.176 93 G HA2 -0.237 3.724 3.960 0.001 0.000 0.232 93 G HA3 -0.237 3.724 3.960 0.001 0.000 0.232 93 G C -0.119 174.797 174.900 0.026 0.000 0.986 93 G CA -0.471 44.632 45.100 0.005 0.000 0.643 93 G HN 0.276 nan 8.290 nan 0.000 0.522 94 N N 0.701 119.414 118.700 0.022 0.000 2.520 94 N HA 0.364 5.104 4.740 0.001 0.000 0.273 94 N C 0.419 175.961 175.510 0.054 0.000 1.155 94 N CA -0.007 53.063 53.050 0.033 0.000 0.967 94 N CB 1.963 40.465 38.487 0.026 0.000 1.092 94 N HN 0.102 nan 8.380 nan 0.000 0.457 95 V N 3.177 123.123 119.914 0.052 0.000 2.508 95 V HA 0.029 4.150 4.120 0.001 0.000 0.281 95 V C 1.460 177.593 176.094 0.064 0.000 1.041 95 V CA 0.244 62.583 62.300 0.065 0.000 1.016 95 V CB 0.803 32.659 31.823 0.055 0.000 0.984 95 V HN 0.647 nan 8.190 nan 0.000 0.478 96 K N 3.234 123.683 120.400 0.081 0.000 2.214 96 K HA 0.274 4.594 4.320 0.001 0.000 0.201 96 K C -0.285 176.355 176.600 0.066 0.000 1.049 96 K CA 0.573 56.906 56.287 0.076 0.000 0.978 96 K CB 0.730 33.288 32.500 0.097 0.000 0.842 96 K HN 0.500 nan 8.250 nan 0.000 0.474 97 V N 1.484 121.445 119.914 0.079 0.000 2.524 97 V HA 0.391 4.511 4.120 0.001 0.000 0.297 97 V C -0.612 175.519 176.094 0.061 0.000 1.035 97 V CA -1.250 61.089 62.300 0.064 0.000 0.867 97 V CB 1.354 33.221 31.823 0.073 0.000 1.004 97 V HN 0.215 nan 8.190 nan 0.000 0.426 98 A N 3.953 126.792 122.820 0.031 0.000 2.346 98 A HA 0.631 4.952 4.320 0.001 0.000 0.252 98 A C 0.338 177.912 177.584 -0.017 0.000 1.089 98 A CA -0.274 51.774 52.037 0.018 0.000 0.797 98 A CB 0.472 19.476 19.000 0.007 0.000 1.047 98 A HN 0.860 nan 8.150 nan 0.000 0.494 99 V N 1.431 121.330 119.914 -0.024 0.000 2.681 99 V HA 0.134 4.254 4.120 0.001 0.000 0.306 99 V C 0.634 176.676 176.094 -0.087 0.000 1.077 99 V CA 1.113 63.366 62.300 -0.077 0.000 1.224 99 V CB 0.108 31.905 31.823 -0.043 0.000 0.879 99 V HN 0.894 nan 8.190 nan 0.000 0.494 100 T N 4.499 118.967 114.554 -0.144 0.000 2.928 100 T HA 0.584 4.934 4.350 0.001 0.000 0.296 100 T C 0.045 174.687 174.700 -0.096 0.000 1.000 100 T CA -0.030 62.006 62.100 -0.106 0.000 0.989 100 T CB 1.560 70.363 68.868 -0.108 0.000 1.005 100 T HN 1.031 nan 8.240 nan 0.000 0.442 101 A N 1.703 124.490 122.820 -0.056 0.000 2.580 101 A HA 0.454 4.774 4.320 0.001 0.000 0.244 101 A C 1.625 179.206 177.584 -0.005 0.000 1.045 101 A CA 0.932 52.948 52.037 -0.036 0.000 0.761 101 A CB -0.940 18.043 19.000 -0.029 0.000 0.962 101 A HN 1.876 nan 8.150 nan 0.000 0.512 102 G N 2.122 110.949 108.800 0.045 0.000 2.195 102 G HA2 -0.226 3.735 3.960 0.001 0.000 0.246 102 G HA3 -0.226 3.735 3.960 0.001 0.000 0.246 102 G C 0.069 175.096 174.900 0.212 0.000 0.984 102 G CA 0.274 45.463 45.100 0.148 0.000 0.633 102 G HN 0.862 nan 8.290 nan 0.000 0.525 103 N N 0.798 119.535 118.700 0.063 0.000 2.527 103 N HA 0.628 5.369 4.740 0.001 0.000 0.236 103 N C -0.538 174.930 175.510 -0.070 0.000 0.999 103 N CA -0.125 52.858 53.050 -0.110 0.000 0.935 103 N CB 0.572 38.696 38.487 -0.604 0.000 1.132 103 N HN 0.730 nan 8.380 nan 0.000 0.511 104 Y N 0.086 120.546 120.300 0.267 0.000 2.656 104 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 104 Y C -1.716 174.543 175.900 0.598 0.000 1.179 104 Y CA -1.617 56.685 58.100 0.336 0.000 1.050 104 Y CB 0.716 39.229 38.460 0.088 0.000 1.308 104 Y HN 0.287 nan 8.280 nan 0.000 0.456 105 Y N -0.828 119.723 120.300 0.419 0.000 2.545 105 Y HA 0.791 5.341 4.550 0.001 0.000 0.348 105 Y C -0.391 175.764 175.900 0.425 0.000 1.002 105 Y CA -1.121 57.139 58.100 0.267 0.000 1.039 105 Y CB 1.268 39.843 38.460 0.192 0.000 1.271 105 Y HN 0.880 nan 8.280 nan 0.000 0.467 106 T N -0.249 114.605 114.554 0.500 0.000 2.899 106 T HA 0.624 4.974 4.350 0.001 0.000 0.284 106 T C -1.245 173.792 174.700 0.561 0.000 1.004 106 T CA -0.349 62.015 62.100 0.440 0.000 1.043 106 T CB 1.228 70.318 68.868 0.369 0.000 1.013 106 T HN 0.699 nan 8.240 nan 0.000 0.518 107 F N 0.890 121.037 119.950 0.328 0.000 2.653 107 F HA 0.489 5.017 4.527 0.001 0.000 0.327 107 F C -0.902 175.048 175.800 0.250 0.000 1.195 107 F CA -0.352 57.854 58.000 0.343 0.000 0.993 107 F CB 1.982 41.260 39.000 0.464 0.000 1.259 107 F HN 0.778 nan 8.300 nan 0.000 0.478 108 T N 5.568 120.004 114.554 -0.196 0.000 2.841 108 T HA 0.435 4.785 4.350 0.001 0.000 0.285 108 T C -0.992 173.456 174.700 -0.420 0.000 0.991 108 T CA -0.580 61.397 62.100 -0.205 0.000 0.966 108 T CB 1.675 70.468 68.868 -0.126 0.000 0.962 108 T HN 0.271 nan 8.240 nan 0.000 0.438 109 V N 5.497 125.130 119.914 -0.468 0.000 2.339 109 V HA 0.176 4.296 4.120 0.001 0.000 0.261 109 V C 1.112 176.958 176.094 -0.414 0.000 1.058 109 V CA -0.132 61.810 62.300 -0.596 0.000 0.897 109 V CB 0.320 31.527 31.823 -1.028 0.000 1.052 109 V HN 0.965 nan 8.190 nan 0.000 0.480 110 M N 3.853 123.330 119.600 -0.204 0.000 2.388 110 M HA 0.154 4.634 4.480 0.001 0.000 0.265 110 M C 0.142 176.477 176.300 0.058 0.000 1.088 110 M CA 1.328 56.596 55.300 -0.053 0.000 1.134 110 M CB 0.257 32.877 32.600 0.034 0.000 1.384 110 M HN 0.641 nan 8.290 nan 0.000 0.447 111 Y N -0.353 119.897 120.300 -0.083 0.000 2.474 111 Y HA 0.598 5.149 4.550 0.000 0.000 0.326 111 Y C -1.957 173.955 175.900 0.021 0.000 1.160 111 Y CA -1.369 56.726 58.100 -0.009 0.000 1.056 111 Y CB 1.128 39.582 38.460 -0.010 0.000 1.330 111 Y HN -0.085 nan 8.280 nan 0.000 0.447 112 A N 4.369 126.695 122.820 -0.823 0.000 2.574 112 A HA 0.755 5.075 4.320 0.001 0.000 0.297 112 A C -1.767 175.497 177.584 -0.533 0.000 1.062 112 A CA -0.138 51.626 52.037 -0.456 0.000 0.686 112 A CB 1.608 20.679 19.000 0.119 0.000 1.285 112 A HN 0.848 nan 8.150 nan 0.000 0.403 113 D N -0.627 119.707 120.400 -0.110 0.000 2.867 113 D HA 0.397 5.037 4.640 0.001 0.000 0.308 113 D C -0.244 176.169 176.300 0.188 0.000 1.202 113 D CA -0.267 53.754 54.000 0.034 0.000 1.035 113 D CB -0.100 40.753 40.800 0.088 0.000 1.427 113 D HN 0.139 nan 8.370 nan 0.000 0.570 114 D N -0.980 119.499 120.400 0.132 0.000 2.228 114 D HA -0.092 4.549 4.640 0.001 0.000 0.203 114 D C 1.372 177.728 176.300 0.093 0.000 0.988 114 D CA 2.246 56.302 54.000 0.093 0.000 0.864 114 D CB -0.109 40.721 40.800 0.049 0.000 0.928 114 D HN 0.400 nan 8.370 nan 0.000 0.469 115 S N -2.001 113.809 115.700 0.183 0.000 2.649 115 S HA 0.215 4.686 4.470 0.001 0.000 0.246 115 S C 0.527 175.357 174.600 0.385 0.000 1.057 115 S CA -0.108 58.201 58.200 0.182 0.000 1.051 115 S CB 0.511 63.785 63.200 0.123 0.000 1.018 115 S HN 0.127 nan 8.310 nan 0.000 0.569 116 S N 0.156 116.154 115.700 0.497 0.000 2.607 116 S HA 0.929 5.400 4.470 0.001 0.000 0.273 116 S C -0.859 173.901 174.600 0.267 0.000 1.148 116 S CA -0.422 58.045 58.200 0.445 0.000 0.833 116 S CB 1.411 64.789 63.200 0.297 0.000 1.130 116 S HN 1.351 nan 8.310 nan 0.000 0.470 117 A N 0.166 123.025 122.820 0.064 0.000 2.612 117 A HA 0.787 5.107 4.320 0.001 0.000 0.293 117 A C -2.075 175.529 177.584 0.034 0.000 1.075 117 A CA -0.681 51.327 52.037 -0.049 0.000 0.680 117 A CB 1.449 20.154 19.000 -0.492 0.000 1.279 117 A HN 1.491 nan 8.150 nan 0.000 0.411 118 L N 1.896 123.165 121.223 0.077 0.000 2.356 118 L HA 0.861 5.201 4.340 0.001 0.000 0.277 118 L C -0.880 175.980 176.870 -0.017 0.000 0.996 118 L CA -0.476 54.410 54.840 0.076 0.000 0.822 118 L CB 1.241 43.372 42.059 0.121 0.000 1.256 118 L HN 0.837 nan 8.230 nan 0.000 0.413 119 I N 1.407 121.953 120.570 -0.039 0.000 2.846 119 I HA 0.614 4.785 4.170 0.001 0.000 0.307 119 I C -1.020 175.057 176.117 -0.068 0.000 1.053 119 I CA -0.317 60.851 61.300 -0.220 0.000 1.050 119 I CB 1.873 39.562 38.000 -0.518 0.000 1.239 119 I HN 0.675 nan 8.210 nan 0.000 0.439 120 H N 1.926 120.812 119.070 -0.308 0.000 2.538 120 H HA 0.660 5.217 4.556 0.001 0.000 0.353 120 H C -1.632 173.494 175.328 -0.337 0.000 1.109 120 H CA -0.354 55.470 56.048 -0.374 0.000 1.192 120 H CB 1.990 31.533 29.762 -0.364 0.000 1.555 120 H HN 0.888 nan 8.280 nan 0.000 0.518 121 T N 3.654 117.777 114.554 -0.719 0.000 2.912 121 T HA 0.332 4.683 4.350 0.001 0.000 0.299 121 T C -1.368 173.027 174.700 -0.508 0.000 1.052 121 T CA -0.506 61.397 62.100 -0.329 0.000 0.996 121 T CB 0.421 69.256 68.868 -0.054 0.000 1.070 121 T HN 0.670 nan 8.240 nan 0.000 0.465 122 c N 7.029 125.538 118.600 -0.152 0.000 2.291 122 c HA 0.756 5.326 4.570 0.001 0.000 0.322 122 c C -0.322 173.716 174.090 -0.085 0.000 1.205 122 c CA -0.923 55.317 56.329 -0.148 0.000 1.495 122 c CB -1.213 41.304 42.510 0.013 0.000 2.127 122 c HN 0.916 nan 8.230 nan 0.000 0.452 123 L N 7.701 128.804 121.223 -0.201 0.000 2.290 123 L HA 0.534 4.875 4.340 0.001 0.000 0.284 123 L C -0.234 176.421 176.870 -0.359 0.000 1.078 123 L CA 0.711 55.460 54.840 -0.152 0.000 0.815 123 L CB 0.263 42.217 42.059 -0.175 0.000 1.162 123 L HN 0.655 nan 8.230 nan 0.000 0.435 124 H N 5.273 124.212 119.070 -0.218 0.000 2.489 124 H HA 0.396 4.952 4.556 0.000 0.000 0.343 124 H C -0.818 174.493 175.328 -0.028 0.000 1.086 124 H CA -0.796 55.112 56.048 -0.234 0.000 1.198 124 H CB 1.589 30.999 29.762 -0.587 0.000 1.490 124 H HN 0.503 nan 8.280 nan 0.000 0.504 125 K N 2.487 122.958 120.400 0.118 0.000 2.527 125 K HA 0.327 4.647 4.320 0.001 0.000 0.240 125 K C 0.629 177.290 176.600 0.102 0.000 0.989 125 K CA -0.200 56.169 56.287 0.138 0.000 0.985 125 K CB 2.014 34.578 32.500 0.107 0.000 1.221 125 K HN 0.990 nan 8.250 nan 0.000 0.458 126 G N 3.191 112.059 108.800 0.114 0.000 2.583 126 G HA2 -0.405 3.556 3.960 0.001 0.000 0.292 126 G HA3 -0.405 3.556 3.960 0.001 0.000 0.292 126 G C 0.391 175.360 174.900 0.116 0.000 1.203 126 G CA 0.388 45.545 45.100 0.095 0.000 0.987 126 G HN 0.746 nan 8.290 nan 0.000 0.554 127 N N 1.213 119.962 118.700 0.082 0.000 2.383 127 N HA 0.141 4.882 4.740 0.001 0.000 0.192 127 N C 0.158 175.710 175.510 0.071 0.000 1.141 127 N CA 0.188 53.289 53.050 0.085 0.000 0.851 127 N CB 0.125 38.645 38.487 0.056 0.000 0.976 127 N HN 0.198 nan 8.380 nan 0.000 0.465 128 K N 1.444 121.876 120.400 0.053 0.000 2.098 128 K HA 0.253 4.574 4.320 0.001 0.000 0.258 128 K C -0.450 176.132 176.600 -0.029 0.000 0.973 128 K CA -0.430 55.863 56.287 0.009 0.000 0.898 128 K CB 1.395 33.889 32.500 -0.009 0.000 1.057 128 K HN 0.123 nan 8.250 nan 0.000 0.447 129 D N -0.925 119.416 120.400 -0.099 0.000 2.552 129 D HA 0.260 4.900 4.640 0.001 0.000 0.239 129 D C -0.337 175.851 176.300 -0.187 0.000 1.139 129 D CA -0.784 53.075 54.000 -0.235 0.000 0.914 129 D CB 0.918 41.473 40.800 -0.409 0.000 1.461 129 D HN 0.185 nan 8.370 nan 0.000 0.462 130 L N 0.826 121.919 121.223 -0.217 0.000 2.791 130 L HA 0.523 4.863 4.340 0.001 0.000 0.239 130 L C 0.781 177.540 176.870 -0.184 0.000 1.203 130 L CA 0.954 55.684 54.840 -0.183 0.000 1.002 130 L CB -0.506 41.438 42.059 -0.192 0.000 1.295 130 L HN 0.929 nan 8.230 nan 0.000 0.504 131 G N -0.633 108.058 108.800 -0.182 0.000 2.829 131 G HA2 -0.226 3.734 3.960 0.001 0.000 0.628 131 G HA3 -0.226 3.734 3.960 0.001 0.000 0.628 131 G C -0.691 174.092 174.900 -0.194 0.000 1.412 131 G CA -0.514 44.496 45.100 -0.150 0.000 0.864 131 G HN 0.186 nan 8.290 nan 0.000 0.544 132 D N 0.173 120.487 120.400 -0.143 0.000 2.358 132 D HA 0.293 4.933 4.640 0.001 0.000 0.258 132 D C 0.037 176.114 176.300 -0.372 0.000 1.223 132 D CA 0.290 54.146 54.000 -0.240 0.000 0.886 132 D CB 1.559 42.360 40.800 0.003 0.000 1.120 132 D HN 0.337 nan 8.370 nan 0.000 0.482 133 L N 4.812 125.675 121.223 -0.601 0.000 2.316 133 L HA 0.286 4.626 4.340 0.001 0.000 0.280 133 L C -1.509 175.072 176.870 -0.483 0.000 1.006 133 L CA -0.710 53.889 54.840 -0.402 0.000 0.836 133 L CB 0.729 42.605 42.059 -0.305 0.000 1.221 133 L HN 0.173 nan 8.230 nan 0.000 0.418 134 Y N 3.690 123.928 120.300 -0.104 0.000 2.334 134 Y HA 0.761 5.311 4.550 0.000 0.000 0.328 134 Y C 0.424 176.404 175.900 0.133 0.000 1.130 134 Y CA -0.409 57.712 58.100 0.035 0.000 1.163 134 Y CB 1.823 40.361 38.460 0.130 0.000 1.207 134 Y HN 0.717 nan 8.280 nan 0.000 0.471 135 A N 2.309 125.329 122.820 0.333 0.000 2.398 135 A HA 0.691 5.012 4.320 0.001 0.000 0.301 135 A C -1.536 176.229 177.584 0.302 0.000 1.041 135 A CA -0.714 51.517 52.037 0.322 0.000 0.711 135 A CB 0.861 19.959 19.000 0.165 0.000 1.240 135 A HN 0.512 nan 8.150 nan 0.000 0.420 136 V N 3.854 123.975 119.914 0.345 0.000 2.432 136 V HA 0.374 4.494 4.120 0.001 0.000 0.275 136 V C -0.029 176.187 176.094 0.204 0.000 1.043 136 V CA 0.016 62.446 62.300 0.218 0.000 0.925 136 V CB 0.797 32.742 31.823 0.204 0.000 0.985 136 V HN 0.727 nan 8.190 nan 0.000 0.466 137 L N 4.861 126.166 121.223 0.137 0.000 2.330 137 L HA 0.684 5.024 4.340 0.001 0.000 0.271 137 L C -0.084 176.974 176.870 0.314 0.000 1.013 137 L CA -0.544 54.406 54.840 0.183 0.000 0.816 137 L CB 1.807 43.842 42.059 -0.040 0.000 1.287 137 L HN 0.571 nan 8.230 nan 0.000 0.435 138 N N 0.436 119.410 118.700 0.456 0.000 2.277 138 N HA 0.303 5.043 4.740 0.001 0.000 0.286 138 N C 0.045 175.823 175.510 0.447 0.000 1.140 138 N CA -0.618 52.702 53.050 0.451 0.000 0.799 138 N CB 2.584 41.239 38.487 0.281 0.000 1.596 138 N HN 0.509 nan 8.380 nan 0.000 0.473 139 R N 0.508 121.139 120.500 0.219 0.000 2.235 139 R HA 0.057 4.398 4.340 0.001 0.000 0.213 139 R C 0.151 176.561 176.300 0.183 0.000 1.059 139 R CA 0.497 56.576 56.100 -0.035 0.000 0.997 139 R CB -0.695 29.469 30.300 -0.227 0.000 0.884 139 R HN 0.487 nan 8.270 nan 0.000 0.462 140 N N 1.294 120.110 118.700 0.192 0.000 2.417 140 N HA 0.024 4.764 4.740 0.001 0.000 0.274 140 N C 0.676 176.173 175.510 -0.021 0.000 0.987 140 N CA -0.083 53.015 53.050 0.079 0.000 0.912 140 N CB 1.641 40.148 38.487 0.033 0.000 1.177 140 N HN 0.039 nan 8.380 nan 0.000 0.490 141 K N 1.836 121.979 120.400 -0.427 0.000 2.280 141 K HA -0.029 4.291 4.320 0.001 0.000 0.202 141 K C -0.129 176.389 176.600 -0.138 0.000 1.047 141 K CA 1.199 57.116 56.287 -0.617 0.000 0.942 141 K CB 0.348 32.254 32.500 -0.990 0.000 0.739 141 K HN 0.346 nan 8.250 nan 0.000 0.457 142 D N 0.825 121.180 120.400 -0.075 0.000 2.402 142 D HA 0.159 4.799 4.640 0.001 0.000 0.216 142 D C -0.422 175.897 176.300 0.030 0.000 1.128 142 D CA 0.000 54.000 54.000 0.000 0.000 0.833 142 D CB 0.868 41.663 40.800 -0.009 0.000 0.971 142 D HN 0.336 nan 8.370 nan 0.000 0.503 143 A N 0.973 123.819 122.820 0.043 0.000 2.366 143 A HA 0.588 4.908 4.320 0.001 0.000 0.272 143 A C 0.573 178.200 177.584 0.072 0.000 1.135 143 A CA -0.389 51.681 52.037 0.054 0.000 0.804 143 A CB 0.616 19.653 19.000 0.061 0.000 1.064 143 A HN 0.149 nan 8.150 nan 0.000 0.499 144 A N 2.089 124.943 122.820 0.057 0.000 2.445 144 A HA 0.536 4.857 4.320 0.001 0.000 0.242 144 A C 0.937 178.536 177.584 0.026 0.000 1.075 144 A CA 0.227 52.300 52.037 0.060 0.000 0.777 144 A CB -0.170 18.858 19.000 0.046 0.000 1.013 144 A HN 2.192 nan 8.150 nan 0.000 0.493 145 A N 1.883 124.701 122.820 -0.002 0.000 2.524 145 A HA 0.492 4.813 4.320 0.001 0.000 0.250 145 A C 0.960 178.425 177.584 -0.197 0.000 1.078 145 A CA 0.420 52.370 52.037 -0.144 0.000 0.761 145 A CB -0.528 18.233 19.000 -0.398 0.000 1.012 145 A HN 1.629 nan 8.150 nan 0.000 0.500 146 G N 0.744 109.458 108.800 -0.144 0.000 2.557 146 G HA2 0.386 4.346 3.960 0.001 0.000 0.292 146 G HA3 0.386 4.346 3.960 0.001 0.000 0.292 146 G C 0.219 175.006 174.900 -0.188 0.000 1.237 146 G CA -0.234 44.793 45.100 -0.122 0.000 0.978 146 G HN 0.644 nan 8.290 nan 0.000 0.498 147 D N -0.467 119.847 120.400 -0.144 0.000 2.178 147 D HA -0.066 4.574 4.640 0.001 0.000 0.202 147 D C 2.241 178.425 176.300 -0.193 0.000 0.974 147 D CA 0.805 54.707 54.000 -0.163 0.000 0.841 147 D CB 0.219 40.955 40.800 -0.107 0.000 0.953 147 D HN 0.370 nan 8.370 nan 0.000 0.478 148 K N 0.560 120.863 120.400 -0.160 0.000 2.002 148 K HA -0.087 4.233 4.320 0.001 0.000 0.209 148 K C 2.141 178.452 176.600 -0.482 0.000 1.048 148 K CA 0.638 56.780 56.287 -0.242 0.000 0.930 148 K CB -0.466 31.999 32.500 -0.059 0.000 0.714 148 K HN -0.015 nan 8.250 nan 0.000 0.438 149 V N 2.035 121.736 119.914 -0.355 0.000 2.515 149 V HA -0.205 3.916 4.120 0.001 0.000 0.250 149 V C 1.799 177.648 176.094 -0.409 0.000 1.058 149 V CA 1.658 63.725 62.300 -0.389 0.000 1.064 149 V CB -0.227 31.521 31.823 -0.125 0.000 0.675 149 V HN 0.286 nan 8.190 nan 0.000 0.461 150 K N -0.254 119.881 120.400 -0.442 0.000 2.148 150 K HA -0.100 4.220 4.320 0.001 0.000 0.204 150 K C 2.296 178.712 176.600 -0.306 0.000 1.050 150 K CA 1.602 57.601 56.287 -0.480 0.000 0.942 150 K CB -0.256 31.917 32.500 -0.545 0.000 0.724 150 K HN 0.436 nan 8.250 nan 0.000 0.446 151 S N 0.962 116.491 115.700 -0.285 0.000 2.383 151 S HA -0.089 4.382 4.470 0.001 0.000 0.227 151 S C 2.111 176.575 174.600 -0.226 0.000 1.026 151 S CA 1.057 59.127 58.200 -0.217 0.000 0.981 151 S CB -0.104 62.980 63.200 -0.193 0.000 0.818 151 S HN 0.415 nan 8.310 nan 0.000 0.472 152 A N 1.157 123.777 122.820 -0.333 0.000 1.933 152 A HA -0.028 4.292 4.320 0.001 0.000 0.218 152 A C 2.287 179.775 177.584 -0.161 0.000 1.175 152 A CA 1.278 53.151 52.037 -0.273 0.000 0.628 152 A CB -0.811 17.944 19.000 -0.408 0.000 0.814 152 A HN 0.338 nan 8.150 nan 0.000 0.444 153 V N -0.338 119.465 119.914 -0.186 0.000 2.295 153 V HA -0.232 3.888 4.120 0.001 0.000 0.246 153 V C 2.836 178.876 176.094 -0.089 0.000 1.049 153 V CA 2.360 64.578 62.300 -0.137 0.000 1.024 153 V CB -0.843 30.854 31.823 -0.211 0.000 0.648 153 V HN 0.684 nan 8.190 nan 0.000 0.447 154 S N 0.062 115.707 115.700 -0.092 0.000 2.383 154 S HA -0.183 4.288 4.470 0.001 0.000 0.229 154 S C 2.029 176.595 174.600 -0.056 0.000 1.030 154 S CA 1.600 59.763 58.200 -0.060 0.000 1.002 154 S CB -0.338 62.824 63.200 -0.063 0.000 0.829 154 S HN 0.619 nan 8.310 nan 0.000 0.467 155 A N 0.502 123.281 122.820 -0.068 0.000 2.119 155 A HA 0.421 4.741 4.320 0.001 0.000 0.217 155 A C 2.102 179.665 177.584 -0.035 0.000 1.153 155 A CA 1.291 53.299 52.037 -0.047 0.000 0.692 155 A CB -0.798 18.172 19.000 -0.050 0.000 0.799 155 A HN 0.746 nan 8.150 nan 0.000 0.458 156 A N -1.647 121.147 122.820 -0.043 0.000 2.251 156 A HA 0.364 4.684 4.320 0.001 0.000 0.209 156 A C 1.067 178.620 177.584 -0.053 0.000 1.187 156 A CA 1.088 53.100 52.037 -0.041 0.000 0.823 156 A CB -0.750 18.217 19.000 -0.055 0.000 0.846 156 A HN 0.798 nan 8.150 nan 0.000 0.486 157 T N -0.876 113.652 114.554 -0.044 0.000 4.358 157 T HA -0.145 4.206 4.350 0.001 0.000 0.326 157 T C -0.009 174.665 174.700 -0.044 0.000 0.793 157 T CA 1.194 63.273 62.100 -0.035 0.000 1.973 157 T CB -2.301 66.552 68.868 -0.024 0.000 1.915 157 T HN 0.432 nan 8.240 nan 0.000 0.920 158 L N 0.273 121.467 121.223 -0.049 0.000 2.304 158 L HA 0.663 5.003 4.340 0.001 0.000 0.268 158 L C 0.269 177.161 176.870 0.036 0.000 1.010 158 L CA -1.184 53.645 54.840 -0.017 0.000 0.813 158 L CB 1.073 43.117 42.059 -0.026 0.000 1.315 158 L HN 0.017 nan 8.230 nan 0.000 0.445 159 E N 0.696 120.948 120.200 0.087 0.000 2.165 159 E HA 0.119 4.469 4.350 0.001 0.000 0.266 159 E C 0.091 176.789 176.600 0.164 0.000 0.889 159 E CA -0.442 56.012 56.400 0.090 0.000 0.756 159 E CB 1.839 31.569 29.700 0.050 0.000 1.131 159 E HN 0.464 nan 8.360 nan 0.000 0.411 160 F N 3.604 123.516 119.950 -0.063 0.000 2.202 160 F HA -0.251 4.277 4.527 0.001 0.000 0.301 160 F C 2.248 178.050 175.800 0.004 0.000 1.082 160 F CA 1.924 59.812 58.000 -0.186 0.000 1.313 160 F CB 0.031 38.864 39.000 -0.278 0.000 1.024 160 F HN 0.454 nan 8.300 nan 0.000 0.495 161 S N -0.370 115.306 115.700 -0.040 0.000 2.440 161 S HA -0.241 4.230 4.470 0.001 0.000 0.238 161 S C 1.771 176.301 174.600 -0.117 0.000 1.010 161 S CA 1.410 59.552 58.200 -0.097 0.000 0.972 161 S CB -0.691 62.505 63.200 -0.006 0.000 0.774 161 S HN 0.583 nan 8.310 nan 0.000 0.501 162 K N -0.364 120.017 120.400 -0.033 0.000 2.393 162 K HA 0.267 4.587 4.320 0.001 0.000 0.193 162 K C -0.485 176.057 176.600 -0.097 0.000 1.026 162 K CA -0.300 55.955 56.287 -0.053 0.000 1.064 162 K CB 0.031 32.512 32.500 -0.033 0.000 0.833 162 K HN 0.307 nan 8.250 nan 0.000 0.521 163 F N 1.446 121.165 119.950 -0.384 0.000 2.496 163 F HA 0.129 4.657 4.527 0.001 0.000 0.344 163 F C 0.872 176.397 175.800 -0.458 0.000 1.155 163 F CA -0.608 57.142 58.000 -0.416 0.000 1.302 163 F CB 0.286 38.989 39.000 -0.495 0.000 1.159 163 F HN -0.178 nan 8.300 nan 0.000 0.595 164 I N 1.786 122.106 120.570 -0.418 0.000 2.331 164 I HA 0.136 4.306 4.170 0.001 0.000 0.292 164 I C 0.296 176.193 176.117 -0.366 0.000 0.998 164 I CA -0.377 60.625 61.300 -0.497 0.000 1.267 164 I CB 1.274 38.773 38.000 -0.834 0.000 1.386 164 I HN 0.422 nan 8.210 nan 0.000 0.476 165 S N 2.793 118.404 115.700 -0.148 0.000 2.580 165 S HA 0.153 4.624 4.470 0.001 0.000 0.274 165 S C 1.128 175.785 174.600 0.095 0.000 1.329 165 S CA -0.414 57.792 58.200 0.010 0.000 1.036 165 S CB 0.714 63.932 63.200 0.031 0.000 0.919 165 S HN 0.794 nan 8.310 nan 0.000 0.515 166 T N 0.851 115.521 114.554 0.194 0.000 3.069 166 T HA 0.138 4.489 4.350 0.001 0.000 0.252 166 T C 1.333 176.136 174.700 0.172 0.000 1.053 166 T CA -0.111 62.131 62.100 0.237 0.000 0.964 166 T CB -0.073 68.986 68.868 0.317 0.000 1.005 166 T HN 0.733 nan 8.240 nan 0.000 0.532 167 K N 1.789 122.273 120.400 0.140 0.000 2.365 167 K HA 0.014 4.335 4.320 0.001 0.000 0.199 167 K C 1.013 177.662 176.600 0.082 0.000 1.045 167 K CA 0.929 57.285 56.287 0.115 0.000 0.962 167 K CB -0.124 32.437 32.500 0.102 0.000 0.759 167 K HN 0.432 nan 8.250 nan 0.000 0.469 168 E N 0.834 121.077 120.200 0.071 0.000 2.423 168 E HA 0.110 4.460 4.350 0.001 0.000 0.198 168 E C -0.088 176.539 176.600 0.046 0.000 1.038 168 E CA -0.275 56.155 56.400 0.050 0.000 1.011 168 E CB 0.273 29.996 29.700 0.038 0.000 1.118 168 E HN 0.303 nan 8.360 nan 0.000 0.451 169 N N 0.930 119.663 118.700 0.057 0.000 2.205 169 N HA 0.039 4.780 4.740 0.001 0.000 0.201 169 N C -0.505 175.031 175.510 0.043 0.000 1.128 169 N CA -0.005 53.073 53.050 0.046 0.000 0.867 169 N CB 0.334 38.854 38.487 0.054 0.000 0.996 169 N HN 0.153 nan 8.380 nan 0.000 0.503 170 N N -0.306 118.413 118.700 0.031 0.000 2.727 170 N HA -0.175 4.566 4.740 0.001 0.000 0.249 170 N C -0.922 174.576 175.510 -0.019 0.000 1.048 170 N CA 0.321 53.377 53.050 0.010 0.000 0.714 170 N CB -1.739 36.759 38.487 0.019 0.000 0.959 170 N HN 0.239 nan 8.380 nan 0.000 0.544 171 c N 0.980 119.548 118.600 -0.054 0.000 2.633 171 c HA 0.461 5.031 4.570 0.001 0.000 0.415 171 c C 1.273 175.077 174.090 -0.476 0.000 1.393 171 c CA -0.401 55.782 56.329 -0.243 0.000 1.700 171 c CB -0.974 41.345 42.510 -0.317 0.000 2.541 171 c HN 0.498 nan 8.230 nan 0.000 0.603 172 A N 3.973 126.469 122.820 -0.539 0.000 2.330 172 A HA 0.785 5.105 4.320 0.001 0.000 0.313 172 A C -1.168 176.119 177.584 -0.495 0.000 1.124 172 A CA -0.410 51.367 52.037 -0.434 0.000 0.774 172 A CB 0.572 19.422 19.000 -0.250 0.000 1.198 172 A HN 0.791 nan 8.150 nan 0.000 0.465 173 Y N 0.464 120.711 120.300 -0.090 0.000 2.487 173 Y HA 0.513 5.064 4.550 0.001 0.000 0.337 173 Y C 0.077 175.886 175.900 -0.151 0.000 1.076 173 Y CA -0.860 57.147 58.100 -0.155 0.000 1.115 173 Y CB 1.726 40.241 38.460 0.093 0.000 1.235 173 Y HN 0.612 nan 8.280 nan 0.000 0.468 174 D N 1.209 121.570 120.400 -0.066 0.000 2.479 174 D HA 0.206 4.847 4.640 0.001 0.000 0.247 174 D C -0.052 176.253 176.300 0.009 0.000 1.119 174 D CA -0.070 53.910 54.000 -0.033 0.000 0.922 174 D CB -0.082 40.680 40.800 -0.064 0.000 1.014 174 D HN 0.714 nan 8.370 nan 0.000 0.510 175 N N 1.618 120.343 118.700 0.042 0.000 2.244 175 N HA -0.128 4.612 4.740 0.001 0.000 0.183 175 N C 0.821 176.323 175.510 -0.013 0.000 1.016 175 N CA 0.510 53.571 53.050 0.019 0.000 0.866 175 N CB 0.376 38.885 38.487 0.037 0.000 0.980 175 N HN 0.390 nan 8.380 nan 0.000 0.430 176 D N 0.774 121.163 120.400 -0.018 0.000 2.117 176 D HA -0.085 4.555 4.640 0.001 0.000 0.197 176 D C 1.874 178.148 176.300 -0.043 0.000 0.987 176 D CA 0.998 54.979 54.000 -0.031 0.000 0.829 176 D CB -0.225 40.555 40.800 -0.032 0.000 0.961 176 D HN 0.136 nan 8.370 nan 0.000 0.460 177 S N 0.741 116.404 115.700 -0.061 0.000 2.356 177 S HA -0.082 4.388 4.470 0.001 0.000 0.223 177 S C 2.274 176.840 174.600 -0.057 0.000 1.032 177 S CA 0.521 58.655 58.200 -0.110 0.000 1.005 177 S CB -0.258 62.810 63.200 -0.220 0.000 0.867 177 S HN 0.226 nan 8.310 nan 0.000 0.449 178 L N 1.013 122.243 121.223 0.012 0.000 2.046 178 L HA -0.144 4.197 4.340 0.001 0.000 0.208 178 L C 2.464 179.343 176.870 0.016 0.000 1.077 178 L CA 1.321 56.195 54.840 0.057 0.000 0.747 178 L CB -0.404 41.688 42.059 0.055 0.000 0.896 178 L HN 0.254 nan 8.230 nan 0.000 0.432 179 K N -0.783 119.607 120.400 -0.016 0.000 2.097 179 K HA -0.154 4.167 4.320 0.001 0.000 0.205 179 K C 2.383 178.975 176.600 -0.012 0.000 1.050 179 K CA 1.487 57.760 56.287 -0.023 0.000 0.938 179 K CB -0.197 32.280 32.500 -0.039 0.000 0.718 179 K HN 0.129 nan 8.250 nan 0.000 0.442 180 S N 1.154 116.842 115.700 -0.019 0.000 2.382 180 S HA -0.065 4.405 4.470 0.001 0.000 0.228 180 S C 1.869 176.466 174.600 -0.005 0.000 1.027 180 S CA 0.813 59.002 58.200 -0.018 0.000 0.991 180 S CB -0.176 63.004 63.200 -0.034 0.000 0.823 180 S HN 0.213 nan 8.310 nan 0.000 0.469 181 L N 1.026 122.251 121.223 0.003 0.000 2.265 181 L HA -0.017 4.323 4.340 0.001 0.000 0.215 181 L C 2.227 179.127 176.870 0.049 0.000 1.117 181 L CA 0.622 55.479 54.840 0.029 0.000 0.782 181 L CB -0.499 41.594 42.059 0.056 0.000 0.914 181 L HN 0.361 nan 8.230 nan 0.000 0.441 182 L N -0.167 121.082 121.223 0.043 0.000 2.261 182 L HA -0.208 4.133 4.340 0.001 0.000 0.216 182 L C 2.572 179.465 176.870 0.040 0.000 1.114 182 L CA 1.833 56.702 54.840 0.049 0.000 0.777 182 L CB -0.712 41.371 42.059 0.040 0.000 0.910 182 L HN 0.479 nan 8.230 nan 0.000 0.440 183 T N -4.388 110.182 114.554 0.027 0.000 3.081 183 T HA 0.072 4.423 4.350 0.001 0.000 0.250 183 T C 0.978 175.692 174.700 0.023 0.000 1.100 183 T CA -0.204 61.909 62.100 0.020 0.000 1.038 183 T CB 0.235 69.109 68.868 0.010 0.000 0.962 183 T HN 0.021 nan 8.240 nan 0.000 0.516 184 K N 0.000 120.419 120.400 0.032 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.307 56.287 0.034 0.000 0.838 184 K CB 0.000 32.520 32.500 0.034 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543