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 1fnt_1_J DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKDC VAIACDLRLG SQSLGVSNKF EKIFHYGHVF DATA SEQUENCE LGITGLATDV TTLNEMFRYK TNLYKLKEER AIEPETFTQL VSSSLYERRF DATA SEQUENCE GPYFVGPVVA GINSKSGKPF IAGFDLIGCI DEAKDFIVSG TASDQLFGMC DATA SEQUENCE ESLYEPNLEP EDLFETISQA LLNAADRDAL SGWGAVVYII KKDEVVKRYL DATA SEQUENCE KMRQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.572 174.600 -0.046 0.000 1.055 -8 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 -8 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 -7 D N 1.584 121.956 120.400 -0.046 0.000 2.278 -7 D HA 0.578 5.218 4.640 -0.000 0.000 0.245 -7 D C -1.791 174.454 176.300 -0.092 0.000 1.052 -7 D CA -1.961 52.013 54.000 -0.044 0.000 0.834 -7 D CB 1.793 42.593 40.800 -0.001 0.000 1.194 -7 D HN -0.039 nan 8.370 nan 0.000 0.481 -6 P HA -0.009 nan 4.420 nan 0.000 0.215 -6 P C 1.321 178.565 177.300 -0.093 0.000 1.160 -6 P CA 0.455 63.403 63.100 -0.255 0.000 0.869 -6 P CB 0.274 31.544 31.700 -0.716 0.000 0.782 -5 S N 0.267 115.980 115.700 0.023 0.000 2.389 -5 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 -5 S C 1.831 176.450 174.600 0.032 0.000 1.052 -5 S CA 1.983 60.235 58.200 0.087 0.000 1.053 -5 S CB -1.174 62.111 63.200 0.142 0.000 0.886 -5 S HN 0.317 nan 8.310 nan 0.000 0.456 -4 S N 0.382 116.086 115.700 0.008 0.000 2.660 -4 S HA 0.217 4.687 4.470 -0.000 0.000 0.223 -4 S C 1.346 175.926 174.600 -0.033 0.000 0.963 -4 S CA 0.087 58.280 58.200 -0.010 0.000 0.932 -4 S CB -0.491 62.703 63.200 -0.010 0.000 0.775 -4 S HN 0.457 nan 8.310 nan 0.000 0.531 -3 I N 1.753 122.297 120.570 -0.044 0.000 2.339 -3 I HA -0.053 4.117 4.170 -0.000 0.000 0.245 -3 I C 2.131 178.210 176.117 -0.063 0.000 1.096 -3 I CA 0.981 62.245 61.300 -0.060 0.000 1.408 -3 I CB -0.255 37.700 38.000 -0.075 0.000 1.092 -3 I HN 0.355 nan 8.210 nan 0.000 0.423 -2 N N -0.081 118.587 118.700 -0.054 0.000 2.368 -2 N HA 0.166 4.906 4.740 -0.000 0.000 0.176 -2 N C 0.675 176.149 175.510 -0.061 0.000 1.021 -2 N CA 0.583 53.593 53.050 -0.068 0.000 0.888 -2 N CB 0.410 38.857 38.487 -0.068 0.000 0.995 -2 N HN 0.390 nan 8.380 nan 0.000 0.437 2 I N -2.188 118.394 120.570 0.019 0.000 3.102 2 I HA 0.932 5.102 4.170 -0.000 0.000 0.310 2 I C -1.336 174.779 176.117 -0.005 0.000 1.246 2 I CA -1.528 59.769 61.300 -0.005 0.000 0.979 2 I CB 2.322 40.302 38.000 -0.033 0.000 1.267 2 I HN 0.524 nan 8.210 nan 0.000 0.451 3 V N 2.991 122.894 119.914 -0.019 0.000 2.891 3 V HA 0.669 4.789 4.120 -0.000 0.000 0.304 3 V C -1.282 174.796 176.094 -0.026 0.000 1.171 3 V CA -0.534 61.756 62.300 -0.016 0.000 0.943 3 V CB 2.407 34.230 31.823 -0.001 0.000 1.037 3 V HN 0.688 nan 8.190 nan 0.000 0.427 4 V N 4.088 123.989 119.914 -0.022 0.000 2.971 4 V HA 1.012 5.131 4.120 -0.000 0.000 0.309 4 V C -0.713 175.385 176.094 0.006 0.000 1.130 4 V CA 0.272 62.563 62.300 -0.014 0.000 0.964 4 V CB 2.169 33.968 31.823 -0.040 0.000 1.029 4 V HN 1.420 nan 8.190 nan 0.000 0.427 5 A N 6.561 129.401 122.820 0.032 0.000 2.498 5 A HA 1.007 5.327 4.320 -0.000 0.000 0.298 5 A C -1.107 176.522 177.584 0.076 0.000 1.075 5 A CA -0.714 51.343 52.037 0.033 0.000 0.714 5 A CB 2.126 21.127 19.000 0.001 0.000 1.299 5 A HN 0.903 nan 8.150 nan 0.000 0.407 6 M N 0.849 120.498 119.600 0.081 0.000 2.575 6 M HA 0.476 4.956 4.480 -0.000 0.000 0.284 6 M C -0.504 175.876 176.300 0.133 0.000 1.253 6 M CA -0.510 54.874 55.300 0.139 0.000 0.861 6 M CB 2.898 35.640 32.600 0.238 0.000 1.733 6 M HN 0.802 nan 8.290 nan 0.000 0.462 7 T N -0.722 113.939 114.554 0.178 0.000 2.771 7 T HA 0.786 5.136 4.350 -0.000 0.000 0.281 7 T C -0.021 174.833 174.700 0.255 0.000 0.982 7 T CA -0.688 61.514 62.100 0.171 0.000 0.978 7 T CB 1.246 70.188 68.868 0.123 0.000 0.930 7 T HN 0.783 nan 8.240 nan 0.000 0.447 8 G N 1.503 110.398 108.800 0.158 0.000 2.601 8 G HA2 0.493 4.453 3.960 -0.000 0.000 0.317 8 G HA3 0.493 4.453 3.960 -0.000 0.000 0.317 8 G C -0.711 174.244 174.900 0.092 0.000 1.246 8 G CA -1.204 43.968 45.100 0.120 0.000 1.012 8 G HN 0.884 nan 8.290 nan 0.000 0.494 9 K N 0.546 120.983 120.400 0.061 0.000 2.351 9 K HA 0.101 4.421 4.320 -0.000 0.000 0.287 9 K C -0.484 176.142 176.600 0.043 0.000 1.068 9 K CA 0.342 56.658 56.287 0.048 0.000 0.998 9 K CB -0.016 32.501 32.500 0.028 0.000 0.968 9 K HN 0.452 nan 8.250 nan 0.000 0.464 10 D N 1.165 121.594 120.400 0.048 0.000 3.068 10 D HA -0.171 4.469 4.640 -0.000 0.000 0.218 10 D C -0.598 175.727 176.300 0.042 0.000 1.145 10 D CA 1.432 55.456 54.000 0.041 0.000 0.896 10 D CB -1.615 39.203 40.800 0.030 0.000 1.105 10 D HN 0.751 nan 8.370 nan 0.000 0.423 11 C N -3.631 115.699 119.300 0.050 0.000 3.249 11 C HA 0.868 5.328 4.460 -0.000 0.000 0.350 11 C C -0.487 174.532 174.990 0.050 0.000 1.431 11 C CA -0.314 58.728 59.018 0.041 0.000 1.209 11 C CB 1.497 29.255 27.740 0.031 0.000 1.546 11 C HN 0.347 nan 8.230 nan 0.000 0.450 12 V N -1.808 118.122 119.914 0.026 0.000 3.165 12 V HA 1.071 5.190 4.120 -0.000 0.000 0.309 12 V C -0.129 175.968 176.094 0.004 0.000 1.267 12 V CA -0.140 62.173 62.300 0.023 0.000 1.067 12 V CB 0.929 32.753 31.823 0.003 0.000 1.082 12 V HN 2.571 nan 8.190 nan 0.000 0.451 13 A N 0.692 123.517 122.820 0.009 0.000 2.589 13 A HA 0.944 5.264 4.320 -0.000 0.000 0.296 13 A C -1.464 176.120 177.584 0.001 0.000 1.062 13 A CA -0.432 51.615 52.037 0.016 0.000 0.686 13 A CB 1.832 20.871 19.000 0.065 0.000 1.282 13 A HN 1.672 nan 8.150 nan 0.000 0.404 14 I N 0.587 121.158 120.570 0.001 0.000 2.685 14 I HA 0.678 4.848 4.170 -0.000 0.000 0.289 14 I C -0.635 175.501 176.117 0.031 0.000 1.292 14 I CA -0.219 61.075 61.300 -0.009 0.000 1.050 14 I CB 1.740 39.706 38.000 -0.057 0.000 1.301 14 I HN 1.246 nan 8.210 nan 0.000 0.425 15 A N 5.811 128.642 122.820 0.019 0.000 2.527 15 A HA 0.968 5.288 4.320 -0.000 0.000 0.293 15 A C -1.096 176.489 177.584 0.001 0.000 1.117 15 A CA -0.397 51.659 52.037 0.032 0.000 0.723 15 A CB 1.479 20.487 19.000 0.015 0.000 1.313 15 A HN 1.093 nan 8.150 nan 0.000 0.411 16 C N 0.005 119.308 119.300 0.004 0.000 3.318 16 C HA 0.853 5.313 4.460 -0.000 0.000 0.322 16 C C -0.310 174.690 174.990 0.016 0.000 1.398 16 C CA -0.363 58.654 59.018 -0.003 0.000 1.339 16 C CB 1.151 28.877 27.740 -0.025 0.000 1.668 16 C HN 1.045 nan 8.230 nan 0.000 0.462 17 D N 0.368 120.787 120.400 0.033 0.000 2.376 17 D HA 0.337 4.977 4.640 -0.000 0.000 0.281 17 D C 0.364 176.724 176.300 0.100 0.000 1.215 17 D CA -0.313 53.727 54.000 0.067 0.000 1.062 17 D CB 0.449 41.289 40.800 0.067 0.000 1.124 17 D HN 0.679 nan 8.370 nan 0.000 0.550 18 L N -2.235 119.084 121.223 0.159 0.000 3.227 18 L HA 0.181 4.520 4.340 -0.000 0.000 0.287 18 L C 1.276 178.319 176.870 0.288 0.000 1.161 18 L CA -0.475 54.492 54.840 0.212 0.000 1.048 18 L CB 0.463 42.658 42.059 0.227 0.000 1.541 18 L HN 0.217 nan 8.230 nan 0.000 0.590 19 R N 2.273 122.921 120.500 0.247 0.000 2.698 19 R HA 0.220 4.560 4.340 -0.000 0.000 0.266 19 R C -1.020 175.351 176.300 0.118 0.000 1.026 19 R CA 0.478 56.682 56.100 0.174 0.000 1.102 19 R CB 0.608 30.860 30.300 -0.080 0.000 0.978 19 R HN 0.036 nan 8.270 nan 0.000 0.436 20 L N 3.052 124.307 121.223 0.053 0.000 2.562 20 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 20 L C -1.409 175.401 176.870 -0.100 0.000 0.949 20 L CA -0.169 54.638 54.840 -0.055 0.000 0.879 20 L CB 1.976 43.942 42.059 -0.154 0.000 1.278 20 L HN 0.880 nan 8.230 nan 0.000 0.404 21 G N 1.406 110.123 108.800 -0.138 0.000 2.702 21 G HA2 0.324 4.284 3.960 -0.000 0.000 0.296 21 G HA3 0.324 4.284 3.960 -0.000 0.000 0.296 21 G C -1.037 173.794 174.900 -0.115 0.000 1.463 21 G CA -0.205 44.817 45.100 -0.131 0.000 0.890 21 G HN 0.716 nan 8.290 nan 0.000 0.534 22 S N 2.164 117.810 115.700 -0.089 0.000 2.455 22 S HA 0.398 4.868 4.470 -0.000 0.000 0.278 22 S C 1.183 175.736 174.600 -0.078 0.000 1.216 22 S CA 0.762 58.915 58.200 -0.077 0.000 1.055 22 S CB 0.517 63.680 63.200 -0.061 0.000 0.939 22 S HN 1.505 nan 8.310 nan 0.000 0.494 23 Q N 2.996 122.749 119.800 -0.078 0.000 2.288 23 Q HA -0.412 3.927 4.340 -0.000 0.000 0.441 23 Q C 1.572 177.519 176.000 -0.088 0.000 0.659 23 Q CA 2.098 57.856 55.803 -0.075 0.000 0.924 23 Q CB -2.611 26.092 28.738 -0.059 0.000 2.898 23 Q HN 1.273 nan 8.270 nan 0.000 0.941 24 S N 1.509 117.166 115.700 -0.072 0.000 2.359 24 S HA -0.149 4.320 4.470 -0.000 0.000 0.223 24 S C 1.274 175.820 174.600 -0.090 0.000 1.039 24 S CA 1.460 59.615 58.200 -0.074 0.000 1.042 24 S CB -0.588 62.583 63.200 -0.048 0.000 0.915 24 S HN 0.491 nan 8.310 nan 0.000 0.439 25 L N 3.358 124.541 121.223 -0.068 0.000 2.597 25 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 25 L C 0.670 177.481 176.870 -0.100 0.000 1.157 25 L CA 0.202 55.010 54.840 -0.054 0.000 0.928 25 L CB -0.357 41.688 42.059 -0.023 0.000 1.216 25 L HN 0.322 nan 8.230 nan 0.000 0.481 26 G N 4.225 112.935 108.800 -0.151 0.000 2.378 26 G HA2 0.424 4.384 3.960 -0.000 0.000 0.255 26 G HA3 0.424 4.384 3.960 -0.000 0.000 0.255 26 G C 0.489 175.407 174.900 0.029 0.000 1.270 26 G CA -0.240 44.653 45.100 -0.346 0.000 0.876 26 G HN 0.618 nan 8.290 nan 0.000 0.521 27 V N 1.753 121.706 119.914 0.064 0.000 2.743 27 V HA 0.216 4.336 4.120 -0.000 0.000 0.237 27 V C 1.334 177.612 176.094 0.307 0.000 1.113 27 V CA 1.161 63.566 62.300 0.175 0.000 1.141 27 V CB 0.447 32.301 31.823 0.051 0.000 0.873 27 V HN 0.628 nan 8.190 nan 0.000 0.486 28 S N 0.649 116.540 115.700 0.319 0.000 2.599 28 S HA 0.522 4.992 4.470 -0.000 0.000 0.294 28 S C -0.444 174.460 174.600 0.507 0.000 1.094 28 S CA -0.370 58.034 58.200 0.341 0.000 0.931 28 S CB 1.394 64.731 63.200 0.228 0.000 1.093 28 S HN 0.722 nan 8.310 nan 0.000 0.488 29 N N 0.749 119.659 118.700 0.349 0.000 2.598 29 N HA 0.421 5.161 4.740 -0.000 0.000 0.295 29 N C -0.801 174.827 175.510 0.197 0.000 1.729 29 N CA -0.573 52.664 53.050 0.312 0.000 0.877 29 N CB 0.433 38.949 38.487 0.049 0.000 1.405 29 N HN 0.371 nan 8.380 nan 0.000 0.491 30 K N 0.040 120.582 120.400 0.236 0.000 2.722 30 K HA 0.140 4.460 4.320 -0.000 0.000 0.174 30 K C -1.490 175.244 176.600 0.222 0.000 1.173 30 K CA -0.399 56.000 56.287 0.187 0.000 1.143 30 K CB 0.286 32.867 32.500 0.134 0.000 0.850 30 K HN 0.188 nan 8.250 nan 0.000 0.477 31 F N 2.764 122.787 119.950 0.121 0.000 2.361 31 F HA 0.316 4.843 4.527 -0.000 0.000 0.364 31 F C -0.206 175.637 175.800 0.073 0.000 1.120 31 F CA -0.526 57.534 58.000 0.100 0.000 1.102 31 F CB 0.604 39.665 39.000 0.101 0.000 1.183 31 F HN -0.083 nan 8.300 nan 0.000 0.476 32 E N 4.991 124.823 120.200 -0.614 0.000 2.197 32 E HA 0.173 4.523 4.350 -0.000 0.000 0.281 32 E C -0.003 176.166 176.600 -0.719 0.000 0.995 32 E CA -0.596 55.516 56.400 -0.480 0.000 0.808 32 E CB 1.381 30.903 29.700 -0.296 0.000 1.093 32 E HN 0.481 nan 8.360 nan 0.000 0.394 33 K N 1.700 121.810 120.400 -0.484 0.000 2.437 33 K HA 0.284 4.604 4.320 -0.000 0.000 0.198 33 K C -0.102 176.075 176.600 -0.705 0.000 1.024 33 K CA 0.196 56.212 56.287 -0.451 0.000 1.148 33 K CB 0.242 32.672 32.500 -0.117 0.000 0.860 33 K HN 0.381 nan 8.250 nan 0.000 0.515 34 I N 1.001 121.035 120.570 -0.894 0.000 2.466 34 I HA 0.417 4.586 4.170 -0.000 0.000 0.289 34 I C -0.644 174.873 176.117 -1.000 0.000 1.026 34 I CA -1.038 59.772 61.300 -0.818 0.000 1.078 34 I CB 1.256 38.992 38.000 -0.440 0.000 1.249 34 I HN -0.100 nan 8.210 nan 0.000 0.429 35 F N 2.999 122.765 119.950 -0.306 0.000 2.980 35 F HA 0.728 5.255 4.527 -0.000 0.000 0.335 35 F C -0.500 174.771 175.800 -0.882 0.000 1.210 35 F CA -1.065 56.609 58.000 -0.543 0.000 0.986 35 F CB 1.239 39.925 39.000 -0.524 0.000 1.469 35 F HN 0.540 nan 8.300 nan 0.000 0.519 36 H N -2.349 116.216 119.070 -0.841 0.000 3.003 36 H HA 0.542 5.097 4.556 -0.000 0.000 0.327 36 H C -2.407 172.160 175.328 -1.267 0.000 1.353 36 H CA -1.572 53.721 56.048 -1.260 0.000 1.142 36 H CB 0.997 29.781 29.762 -1.631 0.000 1.864 36 H HN 0.536 nan 8.280 nan 0.000 0.529 37 Y N 1.520 121.710 120.300 -0.183 0.000 2.787 37 Y HA 0.543 5.093 4.550 -0.000 0.000 0.352 37 Y C 1.218 177.069 175.900 -0.082 0.000 1.027 37 Y CA 0.008 58.009 58.100 -0.165 0.000 1.219 37 Y CB 1.168 39.421 38.460 -0.345 0.000 1.110 37 Y HN 1.353 nan 8.280 nan 0.000 0.614 38 G N 1.722 110.608 108.800 0.143 0.000 2.536 38 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.277 38 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.277 38 G C 0.727 175.710 174.900 0.138 0.000 1.155 38 G CA 0.464 45.655 45.100 0.150 0.000 0.960 38 G HN 0.831 nan 8.290 nan 0.000 0.544 39 H N 1.221 120.323 119.070 0.053 0.000 2.517 39 H HA 0.493 5.049 4.556 -0.000 0.000 0.282 39 H C 0.576 176.038 175.328 0.223 0.000 1.023 39 H CA 0.842 56.966 56.048 0.126 0.000 1.169 39 H CB -0.792 29.030 29.762 0.100 0.000 1.454 39 H HN 0.720 nan 8.280 nan 0.000 0.556 40 V N 0.582 120.419 119.914 -0.129 0.000 2.483 40 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 40 V C -0.590 175.551 176.094 0.079 0.000 1.035 40 V CA -0.880 61.400 62.300 -0.034 0.000 0.896 40 V CB 1.225 32.921 31.823 -0.212 0.000 0.986 40 V HN -0.024 nan 8.190 nan 0.000 0.447 41 F N 3.976 123.946 119.950 0.034 0.000 2.495 41 F HA 0.806 5.333 4.527 -0.000 0.000 0.327 41 F C -0.333 175.542 175.800 0.125 0.000 1.103 41 F CA -0.956 57.066 58.000 0.036 0.000 0.949 41 F CB 1.960 40.920 39.000 -0.068 0.000 1.142 41 F HN 0.373 nan 8.300 nan 0.000 0.457 42 L N 2.349 123.722 121.223 0.250 0.000 2.438 42 L HA 0.854 5.194 4.340 -0.000 0.000 0.270 42 L C -0.639 176.366 176.870 0.225 0.000 0.972 42 L CA -0.290 54.719 54.840 0.281 0.000 0.831 42 L CB 1.874 44.181 42.059 0.414 0.000 1.273 42 L HN 0.596 nan 8.230 nan 0.000 0.405 43 G N 5.791 114.675 108.800 0.140 0.000 2.416 43 G HA2 0.698 4.658 3.960 -0.000 0.000 0.324 43 G HA3 0.698 4.658 3.960 -0.000 0.000 0.324 43 G C -1.174 173.797 174.900 0.119 0.000 1.194 43 G CA -0.413 44.727 45.100 0.067 0.000 0.922 43 G HN 0.567 nan 8.290 nan 0.000 0.467 44 I N 1.870 122.525 120.570 0.141 0.000 2.499 44 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 44 I C 0.357 176.558 176.117 0.140 0.000 1.048 44 I CA -0.820 60.576 61.300 0.159 0.000 1.062 44 I CB 2.557 40.706 38.000 0.248 0.000 1.238 44 I HN 0.612 nan 8.210 nan 0.000 0.426 45 T N 1.508 116.130 114.554 0.114 0.000 2.919 45 T HA 0.955 5.305 4.350 -0.000 0.000 0.282 45 T C 0.283 175.057 174.700 0.123 0.000 1.020 45 T CA -0.040 62.126 62.100 0.110 0.000 0.994 45 T CB 2.093 71.004 68.868 0.072 0.000 1.180 45 T HN 1.225 nan 8.240 nan 0.000 0.566 46 G N 0.139 109.007 108.800 0.114 0.000 2.416 46 G HA2 0.105 4.064 3.960 -0.000 0.000 0.203 46 G HA3 0.105 4.064 3.960 -0.000 0.000 0.203 46 G C -0.901 174.070 174.900 0.118 0.000 1.227 46 G CA -0.452 44.722 45.100 0.123 0.000 1.041 46 G HN 1.250 nan 8.290 nan 0.000 0.546 47 L N 1.982 123.287 121.223 0.136 0.000 2.530 47 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 47 L C 2.137 179.069 176.870 0.102 0.000 1.141 47 L CA 1.522 56.419 54.840 0.096 0.000 0.905 47 L CB 0.283 42.407 42.059 0.108 0.000 1.202 47 L HN 1.896 nan 8.230 nan 0.000 0.473 48 A N 3.758 126.605 122.820 0.044 0.000 1.893 48 A HA -0.364 3.956 4.320 -0.000 0.000 0.222 48 A C 2.205 179.836 177.584 0.079 0.000 1.309 48 A CA 2.876 54.925 52.037 0.019 0.000 0.681 48 A CB -1.411 17.497 19.000 -0.153 0.000 0.842 48 A HN 0.909 nan 8.150 nan 0.000 0.468 49 T N -1.547 113.035 114.554 0.048 0.000 2.684 49 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 49 T C 1.570 176.339 174.700 0.115 0.000 1.036 49 T CA 2.217 64.359 62.100 0.071 0.000 1.148 49 T CB -0.688 68.205 68.868 0.041 0.000 0.863 49 T HN 0.426 nan 8.240 nan 0.000 0.436 50 D N 0.311 120.795 120.400 0.140 0.000 2.158 50 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 50 D C 2.211 178.611 176.300 0.166 0.000 0.995 50 D CA 0.877 54.998 54.000 0.201 0.000 0.846 50 D CB -0.607 40.354 40.800 0.270 0.000 0.941 50 D HN 0.312 nan 8.370 nan 0.000 0.456 51 V N 0.261 120.287 119.914 0.187 0.000 2.223 51 V HA -0.287 3.833 4.120 -0.000 0.000 0.244 51 V C 2.438 178.647 176.094 0.193 0.000 1.045 51 V CA 2.192 64.628 62.300 0.227 0.000 1.000 51 V CB -0.772 31.256 31.823 0.342 0.000 0.635 51 V HN 0.265 nan 8.190 nan 0.000 0.445 52 T N -0.034 114.656 114.554 0.227 0.000 2.624 52 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 52 T C 1.847 176.571 174.700 0.040 0.000 1.041 52 T CA 2.456 64.654 62.100 0.165 0.000 1.159 52 T CB -0.612 68.367 68.868 0.186 0.000 0.863 52 T HN 0.695 nan 8.240 nan 0.000 0.434 53 T N 2.545 117.120 114.554 0.036 0.000 2.699 53 T HA -0.080 4.269 4.350 -0.000 0.000 0.268 53 T C 1.879 176.495 174.700 -0.139 0.000 1.036 53 T CA 0.767 62.851 62.100 -0.026 0.000 1.147 53 T CB -0.426 68.464 68.868 0.036 0.000 0.862 53 T HN 0.067 nan 8.240 nan 0.000 0.446 54 L N 1.935 123.069 121.223 -0.149 0.000 2.017 54 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 54 L C 2.487 179.215 176.870 -0.237 0.000 1.073 54 L CA 1.644 56.302 54.840 -0.305 0.000 0.745 54 L CB -1.788 40.178 42.059 -0.156 0.000 0.894 54 L HN 0.296 nan 8.230 nan 0.000 0.432 55 N N 0.191 118.789 118.700 -0.170 0.000 2.036 55 N HA -0.240 4.500 4.740 -0.000 0.000 0.195 55 N C 1.667 177.098 175.510 -0.131 0.000 1.037 55 N CA 1.842 54.710 53.050 -0.302 0.000 0.855 55 N CB 0.006 38.030 38.487 -0.771 0.000 1.033 55 N HN 0.371 nan 8.380 nan 0.000 0.423 56 E N 0.269 120.390 120.200 -0.133 0.000 2.070 56 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 56 E C 2.023 178.559 176.600 -0.106 0.000 1.004 56 E CA 1.129 57.482 56.400 -0.078 0.000 0.805 56 E CB -0.516 29.136 29.700 -0.079 0.000 0.744 56 E HN 0.545 nan 8.360 nan 0.000 0.451 57 M N 0.178 119.619 119.600 -0.264 0.000 2.149 57 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 57 M C 1.896 178.002 176.300 -0.324 0.000 1.064 57 M CA 1.534 56.596 55.300 -0.397 0.000 1.102 57 M CB -0.116 32.103 32.600 -0.633 0.000 1.369 57 M HN -0.011 nan 8.290 nan 0.000 0.408 58 F N -0.161 119.692 119.950 -0.161 0.000 2.187 58 F HA -0.024 4.503 4.527 -0.000 0.000 0.295 58 F C 2.645 178.149 175.800 -0.494 0.000 1.091 58 F CA 1.208 59.013 58.000 -0.325 0.000 1.308 58 F CB -1.098 37.663 39.000 -0.399 0.000 1.030 58 F HN 0.174 nan 8.300 nan 0.000 0.487 59 R N -0.599 119.850 120.500 -0.085 0.000 2.103 59 R HA -0.274 4.066 4.340 -0.000 0.000 0.242 59 R C 2.314 178.648 176.300 0.056 0.000 1.142 59 R CA 1.889 58.042 56.100 0.087 0.000 0.960 59 R CB -0.916 29.506 30.300 0.203 0.000 0.858 59 R HN 0.345 nan 8.270 nan 0.000 0.439 60 Y N 1.375 121.640 120.300 -0.059 0.000 2.014 60 Y HA -0.309 4.241 4.550 -0.000 0.000 0.270 60 Y C 1.999 177.880 175.900 -0.032 0.000 1.145 60 Y CA 2.346 60.421 58.100 -0.043 0.000 1.106 60 Y CB -0.147 38.273 38.460 -0.066 0.000 0.968 60 Y HN -0.002 nan 8.280 nan 0.000 0.484 61 K N -0.661 119.847 120.400 0.181 0.000 2.063 61 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 61 K C 2.106 178.708 176.600 0.004 0.000 1.048 61 K CA 2.130 58.472 56.287 0.093 0.000 0.928 61 K CB -0.584 32.040 32.500 0.208 0.000 0.713 61 K HN 0.611 nan 8.250 nan 0.000 0.442 62 T N -0.331 114.172 114.554 -0.085 0.000 2.867 62 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 62 T C 1.670 176.358 174.700 -0.020 0.000 1.057 62 T CA 1.276 63.291 62.100 -0.141 0.000 1.136 62 T CB -0.238 68.437 68.868 -0.321 0.000 0.874 62 T HN 0.042 nan 8.240 nan 0.000 0.466 63 N N 1.676 120.355 118.700 -0.036 0.000 2.084 63 N HA 0.077 4.817 4.740 -0.000 0.000 0.190 63 N C 1.824 177.317 175.510 -0.028 0.000 1.030 63 N CA 0.975 54.011 53.050 -0.024 0.000 0.849 63 N CB -0.717 37.736 38.487 -0.058 0.000 1.012 63 N HN 0.349 nan 8.380 nan 0.000 0.423 64 L N -0.349 120.821 121.223 -0.088 0.000 2.191 64 L HA -0.162 4.177 4.340 -0.000 0.000 0.212 64 L C 2.142 179.029 176.870 0.029 0.000 1.103 64 L CA 0.921 55.714 54.840 -0.080 0.000 0.769 64 L CB -0.286 41.671 42.059 -0.171 0.000 0.908 64 L HN 0.207 nan 8.230 nan 0.000 0.438 65 Y N 0.748 121.013 120.300 -0.059 0.000 2.134 65 Y HA -0.239 4.311 4.550 -0.000 0.000 0.283 65 Y C 2.663 178.551 175.900 -0.020 0.000 1.108 65 Y CA 1.622 59.705 58.100 -0.027 0.000 1.096 65 Y CB -0.294 38.155 38.460 -0.018 0.000 1.005 65 Y HN -0.053 nan 8.280 nan 0.000 0.487 66 K N 0.549 121.180 120.400 0.384 0.000 2.293 66 K HA -0.231 4.089 4.320 -0.000 0.000 0.204 66 K C 1.799 178.438 176.600 0.066 0.000 1.045 66 K CA 1.852 58.279 56.287 0.233 0.000 0.933 66 K CB -0.579 32.027 32.500 0.177 0.000 0.736 66 K HN 0.487 nan 8.250 nan 0.000 0.463 67 L N 0.999 122.238 121.223 0.027 0.000 2.049 67 L HA -0.088 4.251 4.340 -0.000 0.000 0.203 67 L C 2.356 179.204 176.870 -0.037 0.000 1.074 67 L CA 1.637 56.471 54.840 -0.010 0.000 0.749 67 L CB -0.150 41.897 42.059 -0.021 0.000 0.907 67 L HN 0.070 nan 8.230 nan 0.000 0.439 68 K N -0.699 119.661 120.400 -0.066 0.000 2.296 68 K HA -0.033 4.287 4.320 -0.000 0.000 0.200 68 K C 1.324 177.854 176.600 -0.116 0.000 1.048 68 K CA 0.800 57.036 56.287 -0.084 0.000 0.966 68 K CB 0.079 32.524 32.500 -0.092 0.000 0.754 68 K HN 0.333 nan 8.250 nan 0.000 0.466 69 E N 0.769 120.868 120.200 -0.170 0.000 2.481 69 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 69 E C -0.734 175.813 176.600 -0.089 0.000 1.027 69 E CA -0.029 56.256 56.400 -0.192 0.000 0.900 69 E CB 0.525 29.971 29.700 -0.425 0.000 0.993 69 E HN 0.168 nan 8.360 nan 0.000 0.482 70 E N 1.061 121.234 120.200 -0.045 0.000 2.450 70 E HA -0.275 4.075 4.350 -0.000 0.000 0.244 70 E C -0.314 176.298 176.600 0.021 0.000 1.226 70 E CA 0.981 57.377 56.400 -0.007 0.000 0.720 70 E CB -1.538 28.155 29.700 -0.012 0.000 1.254 70 E HN 0.376 nan 8.360 nan 0.000 0.399 71 R N -2.214 118.319 120.500 0.056 0.000 2.604 71 R HA 0.762 5.101 4.340 -0.000 0.000 0.261 71 R C -0.861 175.570 176.300 0.219 0.000 1.080 71 R CA -0.580 55.583 56.100 0.106 0.000 0.917 71 R CB 1.035 31.391 30.300 0.092 0.000 1.252 71 R HN 0.087 nan 8.270 nan 0.000 0.456 72 A N 2.806 125.743 122.820 0.194 0.000 2.445 72 A HA 0.321 4.641 4.320 -0.000 0.000 0.242 72 A C 0.304 178.019 177.584 0.218 0.000 1.075 72 A CA -0.499 51.666 52.037 0.213 0.000 0.777 72 A CB 0.156 19.279 19.000 0.204 0.000 1.013 72 A HN 0.706 nan 8.150 nan 0.000 0.493 73 I N 0.802 121.327 120.570 -0.075 0.000 2.815 73 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 73 I C 0.238 176.270 176.117 -0.142 0.000 1.209 73 I CA 0.527 61.538 61.300 -0.481 0.000 1.431 73 I CB 0.230 37.733 38.000 -0.828 0.000 1.351 73 I HN 0.615 nan 8.210 nan 0.000 0.585 74 E N 8.315 128.482 120.200 -0.056 0.000 2.283 74 E HA 0.294 4.644 4.350 -0.000 0.000 0.271 74 E C -1.969 174.656 176.600 0.041 0.000 1.031 74 E CA -1.884 54.546 56.400 0.049 0.000 0.868 74 E CB 0.664 30.428 29.700 0.107 0.000 1.094 74 E HN 0.421 nan 8.360 nan 0.000 0.401 75 P HA -0.194 nan 4.420 nan 0.000 0.210 75 P C 0.746 178.259 177.300 0.354 0.000 1.185 75 P CA 1.510 64.778 63.100 0.281 0.000 0.924 75 P CB 0.302 32.222 31.700 0.366 0.000 0.786 76 E N -0.963 119.293 120.200 0.094 0.000 2.114 76 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 76 E C 1.969 178.638 176.600 0.116 0.000 1.008 76 E CA 2.028 58.410 56.400 -0.029 0.000 0.810 76 E CB -1.454 28.067 29.700 -0.300 0.000 0.739 76 E HN 0.290 nan 8.360 nan 0.000 0.456 77 T N 0.728 115.345 114.554 0.104 0.000 2.643 77 T HA -0.164 4.186 4.350 -0.000 0.000 0.264 77 T C 1.490 176.288 174.700 0.163 0.000 1.045 77 T CA 1.201 63.370 62.100 0.115 0.000 1.155 77 T CB -0.557 68.373 68.868 0.103 0.000 0.863 77 T HN 0.122 nan 8.240 nan 0.000 0.420 78 F N 2.393 122.321 119.950 -0.036 0.000 2.087 78 F HA -0.222 4.304 4.527 -0.000 0.000 0.299 78 F C 2.421 178.210 175.800 -0.019 0.000 1.100 78 F CA 1.498 59.443 58.000 -0.091 0.000 1.226 78 F CB -1.371 37.563 39.000 -0.110 0.000 0.983 78 F HN 0.119 nan 8.300 nan 0.000 0.479 79 T N 0.699 115.327 114.554 0.124 0.000 2.580 79 T HA -0.278 4.071 4.350 -0.000 0.000 0.265 79 T C 1.864 176.627 174.700 0.105 0.000 1.063 79 T CA 1.870 64.039 62.100 0.114 0.000 1.170 79 T CB -0.472 68.552 68.868 0.261 0.000 0.863 79 T HN 0.240 nan 8.240 nan 0.000 0.418 80 Q N 0.382 120.248 119.800 0.111 0.000 2.217 80 Q HA -0.105 4.235 4.340 -0.000 0.000 0.209 80 Q C 2.291 178.328 176.000 0.062 0.000 0.988 80 Q CA 1.114 56.967 55.803 0.084 0.000 0.878 80 Q CB -0.717 28.065 28.738 0.073 0.000 0.909 80 Q HN 0.423 nan 8.270 nan 0.000 0.424 81 L N -0.393 120.856 121.223 0.043 0.000 1.971 81 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 81 L C 2.263 179.114 176.870 -0.031 0.000 1.083 81 L CA 1.548 56.414 54.840 0.043 0.000 0.753 81 L CB -1.159 40.963 42.059 0.105 0.000 0.893 81 L HN 0.062 nan 8.230 nan 0.000 0.436 82 V N -0.887 118.858 119.914 -0.282 0.000 2.511 82 V HA -0.347 3.773 4.120 -0.000 0.000 0.257 82 V C 2.582 178.535 176.094 -0.236 0.000 1.088 82 V CA 2.392 64.443 62.300 -0.416 0.000 1.098 82 V CB -0.671 30.454 31.823 -1.164 0.000 0.674 82 V HN 0.760 nan 8.190 nan 0.000 0.470 83 S N 0.302 115.950 115.700 -0.085 0.000 2.344 83 S HA -0.219 4.251 4.470 -0.000 0.000 0.217 83 S C 2.337 176.967 174.600 0.050 0.000 1.033 83 S CA 2.538 60.776 58.200 0.065 0.000 1.017 83 S CB -0.681 62.615 63.200 0.161 0.000 0.941 83 S HN 1.083 nan 8.310 nan 0.000 0.430 84 S N 1.072 116.803 115.700 0.052 0.000 2.365 84 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 84 S C 2.065 176.733 174.600 0.113 0.000 1.039 84 S CA 1.990 60.236 58.200 0.076 0.000 1.033 84 S CB -1.213 62.029 63.200 0.069 0.000 0.887 84 S HN 0.513 nan 8.310 nan 0.000 0.447 85 S N 2.238 117.988 115.700 0.082 0.000 2.374 85 S HA -0.029 4.441 4.470 -0.000 0.000 0.227 85 S C 1.826 176.447 174.600 0.035 0.000 1.037 85 S CA 1.652 59.887 58.200 0.058 0.000 1.024 85 S CB -0.724 62.525 63.200 0.082 0.000 0.861 85 S HN 0.487 nan 8.310 nan 0.000 0.456 86 L N -0.750 120.486 121.223 0.022 0.000 2.083 86 L HA -0.131 4.208 4.340 -0.000 0.000 0.209 86 L C 2.318 179.266 176.870 0.130 0.000 1.083 86 L CA 1.409 56.266 54.840 0.028 0.000 0.752 86 L CB -0.380 41.668 42.059 -0.019 0.000 0.899 86 L HN 0.329 nan 8.230 nan 0.000 0.433 87 Y N 0.819 121.121 120.300 0.003 0.000 2.220 87 Y HA -0.212 4.338 4.550 -0.000 0.000 0.291 87 Y C 2.458 178.372 175.900 0.022 0.000 1.129 87 Y CA 1.362 59.462 58.100 -0.000 0.000 1.161 87 Y CB -0.028 38.436 38.460 0.007 0.000 0.997 87 Y HN 0.141 nan 8.280 nan 0.000 0.522 88 E N -0.241 120.070 120.200 0.184 0.000 2.208 88 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 88 E C 0.531 177.154 176.600 0.039 0.000 1.014 88 E CA 1.038 57.504 56.400 0.110 0.000 0.819 88 E CB -0.040 29.723 29.700 0.105 0.000 0.735 88 E HN 0.175 nan 8.360 nan 0.000 0.469 89 R N 0.595 121.120 120.500 0.042 0.000 3.472 89 R HA 0.142 4.482 4.340 -0.000 0.000 0.322 89 R C 0.740 176.947 176.300 -0.156 0.000 1.330 89 R CA -0.065 56.026 56.100 -0.015 0.000 1.387 89 R CB 0.443 30.779 30.300 0.059 0.000 1.446 89 R HN -0.003 nan 8.270 nan 0.000 0.628 90 R N -0.408 119.902 120.500 -0.317 0.000 2.275 90 R HA 0.106 4.446 4.340 -0.000 0.000 0.199 90 R C 0.181 175.986 176.300 -0.824 0.000 0.989 90 R CA 1.213 56.928 56.100 -0.642 0.000 1.016 90 R CB 0.075 29.698 30.300 -1.128 0.000 0.918 90 R HN 0.116 nan 8.270 nan 0.000 0.473 91 F N -1.373 118.462 119.950 -0.192 0.000 2.683 91 F HA 0.480 5.007 4.527 -0.000 0.000 0.306 91 F C 0.658 176.387 175.800 -0.118 0.000 1.102 91 F CA -0.026 57.891 58.000 -0.138 0.000 1.244 91 F CB 1.790 40.724 39.000 -0.110 0.000 1.029 91 F HN 0.099 nan 8.300 nan 0.000 0.545 92 G N 1.950 110.698 108.800 -0.088 0.000 4.101 92 G HA2 0.250 4.209 3.960 -0.000 0.000 0.262 92 G HA3 0.250 4.209 3.960 -0.000 0.000 0.262 92 G C -2.989 171.753 174.900 -0.264 0.000 1.181 92 G CA -0.821 44.209 45.100 -0.115 0.000 0.640 92 G HN -0.206 nan 8.290 nan 0.000 0.467 93 P HA 0.186 nan 4.420 nan 0.000 0.272 93 P C -0.943 176.089 177.300 -0.446 0.000 1.223 93 P CA -0.169 62.699 63.100 -0.386 0.000 0.784 93 P CB 1.203 32.606 31.700 -0.496 0.000 0.923 94 Y N 0.513 120.653 120.300 -0.266 0.000 2.336 94 Y HA 0.254 4.804 4.550 -0.000 0.000 0.335 94 Y C 0.770 176.544 175.900 -0.211 0.000 1.046 94 Y CA -0.366 57.661 58.100 -0.122 0.000 1.198 94 Y CB 0.195 38.616 38.460 -0.066 0.000 1.182 94 Y HN 0.189 nan 8.280 nan 0.000 0.502 95 F N 4.418 124.433 119.950 0.107 0.000 2.619 95 F HA 0.326 4.853 4.527 -0.000 0.000 0.350 95 F C 0.307 176.156 175.800 0.081 0.000 1.259 95 F CA -0.406 57.635 58.000 0.068 0.000 1.204 95 F CB -0.403 38.616 39.000 0.032 0.000 1.556 95 F HN 0.220 nan 8.300 nan 0.000 0.650 96 V N -0.919 119.080 119.914 0.142 0.000 3.165 96 V HA 1.013 5.133 4.120 -0.000 0.000 0.309 96 V C -0.193 175.949 176.094 0.080 0.000 1.267 96 V CA -1.112 61.260 62.300 0.121 0.000 1.067 96 V CB 1.721 33.604 31.823 0.100 0.000 1.082 96 V HN 0.343 nan 8.190 nan 0.000 0.451 97 G N 1.503 110.351 108.800 0.080 0.000 3.598 97 G HA2 0.650 4.610 3.960 -0.000 0.000 0.320 97 G HA3 0.650 4.610 3.960 -0.000 0.000 0.320 97 G C -2.827 172.124 174.900 0.085 0.000 1.560 97 G CA -1.122 44.026 45.100 0.081 0.000 0.904 97 G HN 0.674 nan 8.290 nan 0.000 0.489 98 P HA 0.550 nan 4.420 nan 0.000 0.274 98 P C -0.531 176.895 177.300 0.210 0.000 1.256 98 P CA -0.582 62.549 63.100 0.052 0.000 0.795 98 P CB 2.352 33.916 31.700 -0.228 0.000 1.038 99 V N 0.292 120.311 119.914 0.175 0.000 2.697 99 V HA 0.138 4.258 4.120 -0.000 0.000 0.296 99 V C -0.076 176.083 176.094 0.109 0.000 1.140 99 V CA -0.587 61.803 62.300 0.149 0.000 0.921 99 V CB 1.940 33.805 31.823 0.070 0.000 1.036 99 V HN 0.249 nan 8.190 nan 0.000 0.438 100 V N 3.003 122.964 119.914 0.079 0.000 2.630 100 V HA 1.010 5.130 4.120 -0.000 0.000 0.305 100 V C 0.291 176.331 176.094 -0.090 0.000 1.046 100 V CA -0.150 62.173 62.300 0.038 0.000 0.934 100 V CB 1.850 33.686 31.823 0.022 0.000 1.003 100 V HN 1.181 nan 8.190 nan 0.000 0.451 101 A N 2.105 124.932 122.820 0.012 0.000 2.582 101 A HA 0.950 5.269 4.320 -0.000 0.000 0.297 101 A C -0.350 177.286 177.584 0.086 0.000 1.059 101 A CA 0.151 52.169 52.037 -0.031 0.000 0.705 101 A CB 1.720 20.692 19.000 -0.046 0.000 1.279 101 A HN 1.647 nan 8.150 nan 0.000 0.404 102 G N -0.351 108.513 108.800 0.108 0.000 2.427 102 G HA2 0.564 4.523 3.960 -0.000 0.000 0.306 102 G HA3 0.564 4.523 3.960 -0.000 0.000 0.306 102 G C -1.903 173.092 174.900 0.159 0.000 1.280 102 G CA -0.431 44.746 45.100 0.128 0.000 0.837 102 G HN 0.924 nan 8.290 nan 0.000 0.482 103 I N 1.676 122.350 120.570 0.172 0.000 2.439 103 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 103 I C -0.491 175.767 176.117 0.235 0.000 1.021 103 I CA -0.852 60.554 61.300 0.177 0.000 1.091 103 I CB 1.877 39.958 38.000 0.135 0.000 1.242 103 I HN 0.402 nan 8.210 nan 0.000 0.439 104 N N 4.321 123.123 118.700 0.170 0.000 2.429 104 N HA -0.056 4.684 4.740 -0.000 0.000 0.271 104 N C 1.147 176.731 175.510 0.122 0.000 1.272 104 N CA 0.339 53.483 53.050 0.155 0.000 0.921 104 N CB 0.998 39.519 38.487 0.057 0.000 1.128 104 N HN 0.671 nan 8.380 nan 0.000 0.481 105 S N 2.977 118.752 115.700 0.125 0.000 2.584 105 S HA -0.014 4.456 4.470 -0.000 0.000 0.240 105 S C 1.212 175.816 174.600 0.006 0.000 0.975 105 S CA 0.603 58.805 58.200 0.003 0.000 0.949 105 S CB 0.210 63.326 63.200 -0.140 0.000 0.761 105 S HN 0.507 nan 8.310 nan 0.000 0.536 106 K N 1.004 121.420 120.400 0.026 0.000 2.313 106 K HA 0.156 4.475 4.320 -0.000 0.000 0.215 106 K C 2.544 179.152 176.600 0.012 0.000 1.109 106 K CA 1.145 57.441 56.287 0.015 0.000 0.895 106 K CB -0.420 32.091 32.500 0.019 0.000 1.234 106 K HN 0.475 nan 8.250 nan 0.000 0.463 107 S N -0.438 115.269 115.700 0.012 0.000 2.387 107 S HA -0.008 4.462 4.470 -0.000 0.000 0.226 107 S C 1.425 176.034 174.600 0.014 0.000 1.026 107 S CA 1.520 59.724 58.200 0.006 0.000 0.972 107 S CB -0.106 63.090 63.200 -0.007 0.000 0.814 107 S HN 0.496 nan 8.310 nan 0.000 0.477 108 G N 1.216 110.032 108.800 0.026 0.000 2.132 108 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.234 108 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.234 108 G C -0.115 174.810 174.900 0.041 0.000 0.989 108 G CA 0.291 45.412 45.100 0.035 0.000 0.676 108 G HN 0.817 nan 8.290 nan 0.000 0.522 109 K N 1.014 121.436 120.400 0.036 0.000 2.258 109 K HA 0.491 4.811 4.320 -0.000 0.000 0.284 109 K C -2.260 174.387 176.600 0.079 0.000 1.051 109 K CA -1.868 54.444 56.287 0.040 0.000 0.923 109 K CB 0.970 33.474 32.500 0.006 0.000 1.046 109 K HN 0.010 nan 8.250 nan 0.000 0.474 110 P HA -0.001 nan 4.420 nan 0.000 0.267 110 P C -1.311 176.129 177.300 0.234 0.000 1.200 110 P CA 0.222 63.404 63.100 0.137 0.000 0.772 110 P CB 0.274 32.038 31.700 0.107 0.000 0.855 111 F N 3.736 123.698 119.950 0.020 0.000 2.591 111 F HA 0.659 5.185 4.527 -0.001 0.000 0.309 111 F C -0.889 174.913 175.800 0.004 0.000 1.098 111 F CA -1.102 56.904 58.000 0.009 0.000 0.937 111 F CB 1.298 40.310 39.000 0.021 0.000 1.250 111 F HN 0.173 nan 8.300 nan 0.000 0.447 112 I N 2.726 122.988 120.570 -0.513 0.000 2.752 112 I HA 0.953 5.123 4.170 -0.000 0.000 0.295 112 I C -1.729 173.966 176.117 -0.705 0.000 1.219 112 I CA -0.611 60.367 61.300 -0.537 0.000 1.030 112 I CB 1.884 39.753 38.000 -0.219 0.000 1.259 112 I HN 0.688 nan 8.210 nan 0.000 0.423 113 A N 3.278 125.754 122.820 -0.573 0.000 2.594 113 A HA 1.010 5.330 4.320 -0.000 0.000 0.291 113 A C -0.742 176.603 177.584 -0.399 0.000 1.105 113 A CA -0.307 51.395 52.037 -0.558 0.000 0.694 113 A CB 1.677 20.229 19.000 -0.746 0.000 1.291 113 A HN 1.349 nan 8.150 nan 0.000 0.410 114 G N -0.493 108.004 108.800 -0.505 0.000 2.659 114 G HA2 0.799 4.759 3.960 -0.000 0.000 0.296 114 G HA3 0.799 4.759 3.960 -0.000 0.000 0.296 114 G C -1.512 173.201 174.900 -0.312 0.000 1.369 114 G CA -0.510 44.468 45.100 -0.203 0.000 0.937 114 G HN 0.760 nan 8.290 nan 0.000 0.485 115 F N -0.188 119.734 119.950 -0.046 0.000 2.645 115 F HA 0.519 5.046 4.527 -0.000 0.000 0.310 115 F C -0.509 175.283 175.800 -0.012 0.000 1.102 115 F CA -1.807 56.172 58.000 -0.035 0.000 0.952 115 F CB 1.558 40.526 39.000 -0.053 0.000 1.326 115 F HN 0.552 nan 8.300 nan 0.000 0.456 116 D N 0.625 121.150 120.400 0.208 0.000 2.340 116 D HA 0.293 4.933 4.640 -0.000 0.000 0.251 116 D C 1.262 177.606 176.300 0.073 0.000 1.080 116 D CA -0.766 53.300 54.000 0.109 0.000 0.971 116 D CB 0.664 41.507 40.800 0.072 0.000 1.137 116 D HN 0.718 nan 8.370 nan 0.000 0.475 117 L N -1.239 119.991 121.223 0.011 0.000 2.456 117 L HA -0.124 4.216 4.340 -0.000 0.000 0.225 117 L C 1.345 178.189 176.870 -0.043 0.000 1.142 117 L CA 1.364 56.177 54.840 -0.046 0.000 0.796 117 L CB -1.017 40.950 42.059 -0.152 0.000 0.920 117 L HN 0.562 nan 8.230 nan 0.000 0.446 118 I N -3.742 116.829 120.570 0.003 0.000 4.082 118 I HA 0.552 4.722 4.170 -0.000 0.000 0.337 118 I C 1.155 177.382 176.117 0.183 0.000 1.352 118 I CA 0.226 61.561 61.300 0.058 0.000 1.097 118 I CB 0.397 38.414 38.000 0.027 0.000 1.048 118 I HN 0.205 nan 8.210 nan 0.000 0.393 119 G N 1.582 110.466 108.800 0.139 0.000 2.135 119 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.183 119 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.183 119 G C 0.124 175.152 174.900 0.215 0.000 1.004 119 G CA -0.103 45.108 45.100 0.185 0.000 0.677 119 G HN 0.532 nan 8.290 nan 0.000 0.512 120 C N 1.560 120.962 119.300 0.170 0.000 2.576 120 C HA 0.648 5.108 4.460 -0.000 0.000 0.401 120 C C 1.136 176.150 174.990 0.039 0.000 1.314 120 C CA -0.866 58.200 59.018 0.079 0.000 1.855 120 C CB -1.121 26.648 27.740 0.048 0.000 2.537 120 C HN 0.375 nan 8.230 nan 0.000 0.578 121 I N 5.450 125.982 120.570 -0.064 0.000 2.352 121 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 121 I C -0.033 175.940 176.117 -0.240 0.000 1.036 121 I CA 0.380 61.520 61.300 -0.267 0.000 1.336 121 I CB 0.786 38.646 38.000 -0.233 0.000 1.407 121 I HN 0.635 nan 8.210 nan 0.000 0.497 122 D N 6.186 126.386 120.400 -0.334 0.000 2.485 122 D HA 0.106 4.746 4.640 -0.000 0.000 0.229 122 D C -0.269 175.877 176.300 -0.257 0.000 1.101 122 D CA -0.313 53.548 54.000 -0.231 0.000 0.906 122 D CB 0.684 41.381 40.800 -0.172 0.000 1.019 122 D HN 0.304 nan 8.370 nan 0.000 0.516 123 E N 1.961 122.050 120.200 -0.184 0.000 2.259 123 E HA 0.523 4.873 4.350 -0.000 0.000 0.281 123 E C -0.903 175.612 176.600 -0.141 0.000 1.037 123 E CA -0.294 56.028 56.400 -0.131 0.000 0.854 123 E CB 1.498 31.176 29.700 -0.037 0.000 1.051 123 E HN 0.521 nan 8.360 nan 0.000 0.409 124 A N 3.267 125.990 122.820 -0.161 0.000 2.515 124 A HA 0.455 4.775 4.320 -0.000 0.000 0.296 124 A C 0.028 177.511 177.584 -0.169 0.000 1.094 124 A CA -0.683 51.230 52.037 -0.208 0.000 0.718 124 A CB 1.116 19.938 19.000 -0.296 0.000 1.307 124 A HN 0.529 nan 8.150 nan 0.000 0.408 125 K N -0.936 119.340 120.400 -0.207 0.000 2.374 125 K HA 0.273 4.593 4.320 -0.000 0.000 0.202 125 K C -0.212 176.233 176.600 -0.260 0.000 1.040 125 K CA 0.984 57.183 56.287 -0.146 0.000 1.085 125 K CB 0.314 32.765 32.500 -0.082 0.000 0.873 125 K HN 0.584 nan 8.250 nan 0.000 0.539 126 D N -0.058 120.040 120.400 -0.504 0.000 3.208 126 D HA 0.176 4.816 4.640 -0.000 0.000 0.281 126 D C 0.105 176.069 176.300 -0.560 0.000 1.328 126 D CA -0.155 53.251 54.000 -0.989 0.000 1.102 126 D CB 0.012 40.106 40.800 -1.176 0.000 1.267 126 D HN 0.191 nan 8.370 nan 0.000 0.405 127 F N -0.982 118.750 119.950 -0.363 0.000 2.693 127 F HA 0.674 5.201 4.527 -0.000 0.000 0.309 127 F C -1.917 173.849 175.800 -0.058 0.000 1.129 127 F CA -1.570 56.333 58.000 -0.163 0.000 0.948 127 F CB 1.426 40.370 39.000 -0.093 0.000 1.315 127 F HN -0.228 nan 8.300 nan 0.000 0.447 128 I N 3.061 123.771 120.570 0.233 0.000 2.582 128 I HA 0.683 4.853 4.170 -0.000 0.000 0.292 128 I C -0.978 175.224 176.117 0.141 0.000 1.066 128 I CA -0.956 60.438 61.300 0.158 0.000 1.053 128 I CB 1.869 39.876 38.000 0.012 0.000 1.241 128 I HN 0.823 nan 8.210 nan 0.000 0.421 129 V N 2.666 122.631 119.914 0.084 0.000 2.841 129 V HA 0.928 5.048 4.120 -0.000 0.000 0.310 129 V C -0.715 175.301 176.094 -0.131 0.000 1.090 129 V CA -0.108 62.119 62.300 -0.123 0.000 0.930 129 V CB 2.219 33.788 31.823 -0.423 0.000 1.014 129 V HN 0.769 nan 8.190 nan 0.000 0.425 130 S N 2.061 117.704 115.700 -0.094 0.000 2.537 130 S HA 1.017 5.487 4.470 -0.000 0.000 0.270 130 S C -0.141 174.436 174.600 -0.039 0.000 1.142 130 S CA 0.191 58.367 58.200 -0.041 0.000 0.870 130 S CB 1.520 64.736 63.200 0.028 0.000 1.112 130 S HN 2.512 nan 8.310 nan 0.000 0.466 131 G N 1.147 109.936 108.800 -0.020 0.000 2.371 131 G HA2 0.027 3.987 3.960 -0.000 0.000 0.663 131 G HA3 0.027 3.987 3.960 -0.000 0.000 0.663 131 G C 0.423 175.310 174.900 -0.023 0.000 1.311 131 G CA 0.025 45.120 45.100 -0.009 0.000 0.985 131 G HN 0.672 nan 8.290 nan 0.000 0.566 132 T N 0.674 115.220 114.554 -0.014 0.000 2.536 132 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 132 T C 2.218 176.898 174.700 -0.033 0.000 1.115 132 T CA 3.083 65.172 62.100 -0.018 0.000 1.180 132 T CB -0.537 68.317 68.868 -0.023 0.000 0.864 132 T HN 1.912 nan 8.240 nan 0.000 0.419 133 A N 1.338 124.129 122.820 -0.049 0.000 3.033 133 A HA 0.452 4.771 4.320 -0.000 0.000 0.250 133 A C 1.954 179.472 177.584 -0.110 0.000 1.633 133 A CA 0.470 52.470 52.037 -0.062 0.000 1.290 133 A CB -0.593 18.373 19.000 -0.057 0.000 1.048 133 A HN 0.388 nan 8.150 nan 0.000 0.648 134 S N 0.568 116.196 115.700 -0.120 0.000 2.356 134 S HA -0.175 4.294 4.470 -0.000 0.000 0.223 134 S C 1.467 175.900 174.600 -0.278 0.000 1.032 134 S CA 2.004 60.056 58.200 -0.246 0.000 1.005 134 S CB -0.260 62.845 63.200 -0.158 0.000 0.867 134 S HN 0.652 nan 8.310 nan 0.000 0.449 135 D N 0.862 121.222 120.400 -0.067 0.000 2.178 135 D HA -0.059 4.580 4.640 -0.000 0.000 0.201 135 D C 2.196 178.512 176.300 0.027 0.000 0.980 135 D CA 1.081 55.112 54.000 0.051 0.000 0.842 135 D CB -0.471 40.373 40.800 0.074 0.000 0.948 135 D HN 0.499 nan 8.370 nan 0.000 0.472 136 Q N -0.103 119.678 119.800 -0.031 0.000 2.230 136 Q HA 0.067 4.407 4.340 -0.000 0.000 0.202 136 Q C 2.260 178.225 176.000 -0.058 0.000 0.963 136 Q CA 0.410 56.195 55.803 -0.030 0.000 0.866 136 Q CB -0.102 28.613 28.738 -0.038 0.000 0.931 136 Q HN 0.303 nan 8.270 nan 0.000 0.452 137 L N -1.077 120.064 121.223 -0.137 0.000 2.072 137 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 137 L C 1.589 178.382 176.870 -0.128 0.000 1.079 137 L CA 0.730 55.456 54.840 -0.190 0.000 0.752 137 L CB -0.242 41.634 42.059 -0.305 0.000 0.906 137 L HN 0.220 nan 8.230 nan 0.000 0.436 138 F N 0.277 120.199 119.950 -0.047 0.000 2.269 138 F HA -0.087 4.439 4.527 -0.001 0.000 0.301 138 F C 2.420 178.178 175.800 -0.070 0.000 1.082 138 F CA 0.985 58.965 58.000 -0.033 0.000 1.360 138 F CB -1.424 37.613 39.000 0.063 0.000 1.041 138 F HN 0.010 nan 8.300 nan 0.000 0.512 139 G N -0.598 108.274 108.800 0.121 0.000 2.408 139 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 139 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 139 G C 1.682 176.578 174.900 -0.008 0.000 1.150 139 G CA 0.635 45.766 45.100 0.052 0.000 0.776 139 G HN 0.062 nan 8.290 nan 0.000 0.542 140 M N 0.580 120.150 119.600 -0.050 0.000 2.073 140 M HA 0.017 4.496 4.480 -0.000 0.000 0.259 140 M C 2.875 179.088 176.300 -0.144 0.000 1.079 140 M CA 0.699 55.947 55.300 -0.086 0.000 1.131 140 M CB -1.652 30.888 32.600 -0.100 0.000 1.316 140 M HN 0.254 nan 8.290 nan 0.000 0.415 141 C N 0.596 119.728 119.300 -0.280 0.000 2.391 141 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 141 C C 2.673 177.407 174.990 -0.427 0.000 1.217 141 C CA 1.323 59.993 59.018 -0.580 0.000 1.766 141 C CB -1.219 25.690 27.740 -1.386 0.000 2.046 141 C HN 0.569 nan 8.230 nan 0.000 0.475 142 E N 1.090 121.160 120.200 -0.215 0.000 2.153 142 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 142 E C 2.233 178.861 176.600 0.048 0.000 0.988 142 E CA 1.553 57.972 56.400 0.033 0.000 0.811 142 E CB -0.127 29.627 29.700 0.089 0.000 0.746 142 E HN 0.652 nan 8.360 nan 0.000 0.466 143 S N -0.505 115.195 115.700 -0.001 0.000 2.356 143 S HA 0.028 4.498 4.470 -0.000 0.000 0.219 143 S C 1.900 176.505 174.600 0.008 0.000 1.036 143 S CA 0.865 59.070 58.200 0.008 0.000 0.965 143 S CB -0.186 63.010 63.200 -0.007 0.000 0.864 143 S HN 0.247 nan 8.310 nan 0.000 0.471 144 L N -0.260 120.952 121.223 -0.018 0.000 2.156 144 L HA 0.108 4.447 4.340 -0.000 0.000 0.208 144 L C 1.006 177.884 176.870 0.013 0.000 1.095 144 L CA 0.445 55.274 54.840 -0.018 0.000 0.770 144 L CB -0.638 41.395 42.059 -0.044 0.000 0.914 144 L HN 0.251 nan 8.230 nan 0.000 0.439 145 Y N 2.414 122.696 120.300 -0.030 0.000 2.620 145 Y HA 0.057 4.607 4.550 0.000 0.000 0.330 145 Y C 0.226 176.166 175.900 0.067 0.000 1.186 145 Y CA -0.020 58.113 58.100 0.056 0.000 1.467 145 Y CB 0.275 38.862 38.460 0.213 0.000 1.262 145 Y HN 0.046 nan 8.280 nan 0.000 0.550 146 E N 7.965 127.684 120.200 -0.802 0.000 2.241 146 E HA 0.339 4.689 4.350 -0.000 0.000 0.263 146 E C -2.710 173.375 176.600 -0.858 0.000 0.882 146 E CA -2.734 53.348 56.400 -0.530 0.000 0.769 146 E CB 1.463 30.993 29.700 -0.283 0.000 1.185 146 E HN 0.412 nan 8.360 nan 0.000 0.415 147 P HA -0.015 nan 4.420 nan 0.000 0.260 147 P C -1.262 175.959 177.300 -0.132 0.000 1.185 147 P CA 0.444 63.461 63.100 -0.139 0.000 0.763 147 P CB 0.147 31.886 31.700 0.066 0.000 0.776 148 N N 0.895 119.563 118.700 -0.054 0.000 2.663 148 N HA -0.152 4.588 4.740 -0.000 0.000 0.263 148 N C -0.709 174.770 175.510 -0.052 0.000 1.109 148 N CA 0.521 53.561 53.050 -0.016 0.000 0.701 148 N CB -1.518 36.974 38.487 0.009 0.000 0.879 148 N HN 0.344 nan 8.380 nan 0.000 0.550 149 L N -0.251 120.934 121.223 -0.062 0.000 2.439 149 L HA 0.376 4.716 4.340 -0.000 0.000 0.259 149 L C 1.109 177.978 176.870 -0.002 0.000 1.129 149 L CA -0.697 54.115 54.840 -0.047 0.000 0.803 149 L CB 0.526 42.552 42.059 -0.055 0.000 1.161 149 L HN 0.204 nan 8.230 nan 0.000 0.462 150 E N 2.055 122.256 120.200 0.002 0.000 2.313 150 E HA 0.123 4.473 4.350 -0.000 0.000 0.276 150 E C -1.584 175.035 176.600 0.032 0.000 1.031 150 E CA -1.789 54.620 56.400 0.015 0.000 0.857 150 E CB 1.213 30.919 29.700 0.011 0.000 1.040 150 E HN 0.308 nan 8.360 nan 0.000 0.408 151 P HA -0.235 nan 4.420 nan 0.000 0.218 151 P C 0.468 177.813 177.300 0.075 0.000 1.154 151 P CA 1.590 64.720 63.100 0.050 0.000 0.872 151 P CB 0.427 32.143 31.700 0.027 0.000 0.790 152 E N -0.202 120.028 120.200 0.050 0.000 2.204 152 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 152 E C 1.567 178.243 176.600 0.127 0.000 0.989 152 E CA 1.386 57.820 56.400 0.057 0.000 0.824 152 E CB -0.705 29.005 29.700 0.016 0.000 0.756 152 E HN 0.438 nan 8.360 nan 0.000 0.477 153 D N -0.224 120.231 120.400 0.092 0.000 2.197 153 D HA -0.031 4.609 4.640 -0.000 0.000 0.212 153 D C 1.650 177.999 176.300 0.080 0.000 0.963 153 D CA 0.131 54.178 54.000 0.078 0.000 0.864 153 D CB -0.156 40.661 40.800 0.028 0.000 1.009 153 D HN 0.002 nan 8.370 nan 0.000 0.479 154 L N 0.600 121.866 121.223 0.072 0.000 2.051 154 L HA -0.196 4.143 4.340 -0.000 0.000 0.214 154 L C 1.918 178.837 176.870 0.082 0.000 1.076 154 L CA 1.569 56.448 54.840 0.065 0.000 0.758 154 L CB -0.742 41.366 42.059 0.081 0.000 0.890 154 L HN 0.120 nan 8.230 nan 0.000 0.433 155 F N 0.557 120.509 119.950 0.002 0.000 2.043 155 F HA -0.250 4.277 4.527 -0.001 0.000 0.297 155 F C 2.363 178.163 175.800 -0.001 0.000 1.121 155 F CA 2.220 60.220 58.000 0.000 0.000 1.199 155 F CB -0.526 38.470 39.000 -0.007 0.000 0.968 155 F HN 0.168 nan 8.300 nan 0.000 0.478 156 E N 0.253 120.410 120.200 -0.073 0.000 2.097 156 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 156 E C 2.193 178.660 176.600 -0.222 0.000 1.000 156 E CA 2.010 58.286 56.400 -0.206 0.000 0.804 156 E CB -0.880 28.856 29.700 0.060 0.000 0.740 156 E HN 0.510 nan 8.360 nan 0.000 0.454 157 T N 2.139 116.619 114.554 -0.123 0.000 2.588 157 T HA -0.124 4.226 4.350 -0.000 0.000 0.261 157 T C 2.115 176.738 174.700 -0.130 0.000 1.069 157 T CA 1.042 63.083 62.100 -0.098 0.000 1.172 157 T CB -0.541 68.296 68.868 -0.051 0.000 0.863 157 T HN 0.141 nan 8.240 nan 0.000 0.408 158 I N 0.969 121.471 120.570 -0.113 0.000 2.185 158 I HA -0.287 3.883 4.170 -0.000 0.000 0.246 158 I C 2.422 178.430 176.117 -0.180 0.000 1.088 158 I CA 1.363 62.596 61.300 -0.110 0.000 1.347 158 I CB -0.153 37.811 38.000 -0.061 0.000 1.041 158 I HN 0.190 nan 8.210 nan 0.000 0.415 159 S N 0.240 115.741 115.700 -0.332 0.000 2.353 159 S HA -0.245 4.224 4.470 -0.000 0.000 0.222 159 S C 1.841 176.309 174.600 -0.220 0.000 1.035 159 S CA 1.283 59.261 58.200 -0.370 0.000 1.025 159 S CB -0.315 62.454 63.200 -0.718 0.000 0.902 159 S HN 0.516 nan 8.310 nan 0.000 0.440 160 Q N 0.626 120.306 119.800 -0.200 0.000 2.167 160 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 160 Q C 2.487 178.428 176.000 -0.097 0.000 0.970 160 Q CA 1.216 56.945 55.803 -0.123 0.000 0.855 160 Q CB -0.538 28.139 28.738 -0.102 0.000 0.911 160 Q HN 0.571 nan 8.270 nan 0.000 0.438 161 A N 1.179 123.935 122.820 -0.106 0.000 1.858 161 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 161 A C 2.151 179.681 177.584 -0.090 0.000 1.190 161 A CA 1.264 53.242 52.037 -0.098 0.000 0.617 161 A CB -0.874 18.060 19.000 -0.110 0.000 0.827 161 A HN 0.362 nan 8.150 nan 0.000 0.443 162 L N -1.040 120.129 121.223 -0.090 0.000 1.943 162 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 162 L C 2.383 179.220 176.870 -0.055 0.000 1.074 162 L CA 2.006 56.803 54.840 -0.071 0.000 0.759 162 L CB -0.426 41.594 42.059 -0.065 0.000 0.888 162 L HN 0.343 nan 8.230 nan 0.000 0.433 163 L N 0.750 121.940 121.223 -0.055 0.000 2.054 163 L HA -0.359 3.981 4.340 -0.000 0.000 0.220 163 L C 2.346 179.200 176.870 -0.027 0.000 1.081 163 L CA 2.123 56.942 54.840 -0.035 0.000 0.780 163 L CB -1.311 40.720 42.059 -0.045 0.000 0.893 163 L HN 0.475 nan 8.230 nan 0.000 0.438 164 N N -1.049 117.628 118.700 -0.038 0.000 2.250 164 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 164 N C 1.719 177.212 175.510 -0.029 0.000 1.017 164 N CA 1.264 54.297 53.050 -0.030 0.000 0.866 164 N CB -0.100 38.368 38.487 -0.032 0.000 0.985 164 N HN 0.479 nan 8.380 nan 0.000 0.429 165 A N 1.116 123.912 122.820 -0.041 0.000 1.969 165 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 165 A C 2.307 179.870 177.584 -0.034 0.000 1.169 165 A CA 1.614 53.626 52.037 -0.042 0.000 0.635 165 A CB -0.571 18.391 19.000 -0.063 0.000 0.810 165 A HN 0.293 nan 8.150 nan 0.000 0.445 166 A N 0.011 122.814 122.820 -0.029 0.000 2.019 166 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 166 A C 1.562 179.140 177.584 -0.010 0.000 1.164 166 A CA 1.788 53.814 52.037 -0.018 0.000 0.644 166 A CB -0.414 18.583 19.000 -0.005 0.000 0.805 166 A HN 0.463 nan 8.150 nan 0.000 0.449 167 D N -0.860 119.536 120.400 -0.007 0.000 2.289 167 D HA -0.017 4.623 4.640 -0.000 0.000 0.207 167 D C 1.700 177.997 176.300 -0.006 0.000 0.966 167 D CA 0.474 54.474 54.000 0.000 0.000 0.868 167 D CB -0.146 40.658 40.800 0.007 0.000 0.943 167 D HN 0.211 nan 8.370 nan 0.000 0.514 168 R N 0.683 121.175 120.500 -0.012 0.000 2.317 168 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 168 R C -0.191 176.099 176.300 -0.018 0.000 0.914 168 R CA 0.021 56.114 56.100 -0.012 0.000 1.060 168 R CB 0.081 30.374 30.300 -0.011 0.000 1.015 168 R HN 0.113 nan 8.270 nan 0.000 0.498 169 D N -0.501 119.885 120.400 -0.023 0.000 2.344 169 D HA 0.297 4.936 4.640 -0.000 0.000 0.239 169 D C 0.634 176.911 176.300 -0.037 0.000 1.064 169 D CA -0.265 53.717 54.000 -0.030 0.000 0.829 169 D CB 1.694 42.474 40.800 -0.035 0.000 1.129 169 D HN -0.012 nan 8.370 nan 0.000 0.506 170 A N 3.656 126.451 122.820 -0.041 0.000 2.014 170 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 170 A C 1.729 179.262 177.584 -0.086 0.000 1.163 170 A CA 0.699 52.703 52.037 -0.055 0.000 0.652 170 A CB -0.290 18.682 19.000 -0.047 0.000 0.808 170 A HN 0.655 nan 8.150 nan 0.000 0.449 171 L N 0.124 121.299 121.223 -0.080 0.000 2.685 171 L HA 0.202 4.542 4.340 -0.000 0.000 0.233 171 L C -0.249 176.557 176.870 -0.106 0.000 1.173 171 L CA -0.067 54.711 54.840 -0.105 0.000 0.961 171 L CB 0.230 42.239 42.059 -0.082 0.000 1.217 171 L HN 0.133 nan 8.230 nan 0.000 0.478 172 S N -1.218 114.428 115.700 -0.089 0.000 2.569 172 S HA 0.895 5.365 4.470 -0.000 0.000 0.280 172 S C 0.101 174.675 174.600 -0.043 0.000 1.111 172 S CA -0.108 58.057 58.200 -0.059 0.000 0.887 172 S CB 2.460 65.644 63.200 -0.028 0.000 1.095 172 S HN 0.328 nan 8.310 nan 0.000 0.476 173 G N 0.552 109.356 108.800 0.007 0.000 2.384 173 G HA2 0.232 4.192 3.960 -0.000 0.000 0.113 173 G HA3 0.232 4.192 3.960 -0.000 0.000 0.113 173 G C -1.752 173.296 174.900 0.246 0.000 1.224 173 G CA -0.193 44.961 45.100 0.089 0.000 1.126 173 G HN 0.702 nan 8.290 nan 0.000 0.461 174 W N 1.308 122.630 121.300 0.036 0.000 6.351 174 W HA 0.258 4.917 4.660 -0.000 0.000 0.403 174 W C 1.250 177.804 176.519 0.059 0.000 1.540 174 W CA 2.100 59.472 57.345 0.045 0.000 1.055 174 W CB -1.514 27.975 29.460 0.049 0.000 2.721 174 W HN 2.526 nan 8.180 nan 0.000 1.542 175 G N -0.951 107.988 108.800 0.233 0.000 2.662 175 G HA2 0.517 4.477 3.960 -0.000 0.000 0.686 175 G HA3 0.517 4.477 3.960 -0.000 0.000 0.686 175 G C -0.493 174.499 174.900 0.153 0.000 1.271 175 G CA -0.239 44.964 45.100 0.171 0.000 0.816 175 G HN 1.626 nan 8.290 nan 0.000 0.608 176 A N -1.310 121.588 122.820 0.130 0.000 2.599 176 A HA 1.063 5.383 4.320 -0.000 0.000 0.290 176 A C -0.859 176.744 177.584 0.032 0.000 1.101 176 A CA 0.199 52.283 52.037 0.078 0.000 0.674 176 A CB 1.752 20.782 19.000 0.049 0.000 1.277 176 A HN 2.450 nan 8.150 nan 0.000 0.419 177 V N 0.180 120.072 119.914 -0.037 0.000 2.891 177 V HA 0.682 4.801 4.120 -0.000 0.000 0.304 177 V C -1.677 174.397 176.094 -0.034 0.000 1.171 177 V CA -0.378 61.815 62.300 -0.179 0.000 0.943 177 V CB 2.027 33.594 31.823 -0.426 0.000 1.037 177 V HN 1.219 nan 8.190 nan 0.000 0.427 178 V N 6.747 126.645 119.914 -0.028 0.000 2.588 178 V HA 0.612 4.732 4.120 -0.000 0.000 0.304 178 V C -1.239 174.918 176.094 0.106 0.000 1.042 178 V CA -0.742 61.631 62.300 0.120 0.000 0.877 178 V CB 1.786 33.704 31.823 0.159 0.000 0.996 178 V HN 0.816 nan 8.190 nan 0.000 0.425 179 Y N 3.835 124.117 120.300 -0.031 0.000 2.457 179 Y HA 0.698 5.247 4.550 -0.000 0.000 0.333 179 Y C 0.018 175.878 175.900 -0.067 0.000 1.119 179 Y CA -1.498 56.560 58.100 -0.069 0.000 1.143 179 Y CB 1.741 40.119 38.460 -0.136 0.000 1.230 179 Y HN 0.342 nan 8.280 nan 0.000 0.469 180 I N 4.555 125.165 120.570 0.067 0.000 2.439 180 I HA 0.267 4.437 4.170 -0.000 0.000 0.283 180 I C -1.010 175.082 176.117 -0.042 0.000 1.023 180 I CA -0.928 60.384 61.300 0.020 0.000 1.100 180 I CB 0.992 39.007 38.000 0.025 0.000 1.238 180 I HN 0.444 nan 8.210 nan 0.000 0.445 181 I N 6.701 127.220 120.570 -0.085 0.000 2.297 181 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 181 I C 0.686 176.780 176.117 -0.038 0.000 1.033 181 I CA 0.048 61.282 61.300 -0.110 0.000 1.253 181 I CB 0.392 38.269 38.000 -0.205 0.000 1.396 181 I HN 0.375 nan 8.210 nan 0.000 0.476 182 K N 5.072 125.460 120.400 -0.019 0.000 2.210 182 K HA 0.450 4.770 4.320 -0.000 0.000 0.236 182 K C 0.847 177.456 176.600 0.013 0.000 1.016 182 K CA -1.035 55.252 56.287 0.001 0.000 0.913 182 K CB 1.113 33.612 32.500 -0.001 0.000 1.141 182 K HN 0.227 nan 8.250 nan 0.000 0.462 183 K N 1.355 121.766 120.400 0.018 0.000 2.034 183 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 183 K C 1.231 177.843 176.600 0.019 0.000 1.051 183 K CA 2.064 58.365 56.287 0.023 0.000 0.931 183 K CB -0.480 32.029 32.500 0.016 0.000 0.715 183 K HN 0.790 nan 8.250 nan 0.000 0.446 184 D N 0.884 121.290 120.400 0.011 0.000 2.736 184 D HA -0.076 4.564 4.640 -0.000 0.000 0.251 184 D C 0.203 176.510 176.300 0.011 0.000 1.348 184 D CA -0.270 53.735 54.000 0.009 0.000 1.160 184 D CB -0.901 39.901 40.800 0.002 0.000 0.928 184 D HN 0.300 nan 8.370 nan 0.000 0.228 185 E N 0.487 120.689 120.200 0.004 0.000 2.598 185 E HA 0.142 4.492 4.350 -0.000 0.000 0.273 185 E C -0.572 176.026 176.600 -0.004 0.000 1.029 185 E CA -0.134 56.266 56.400 0.000 0.000 0.985 185 E CB 0.523 30.218 29.700 -0.008 0.000 0.988 185 E HN 0.176 nan 8.360 nan 0.000 0.460 186 V N 2.498 122.410 119.914 -0.003 0.000 2.733 186 V HA 0.283 4.403 4.120 -0.000 0.000 0.306 186 V C -0.632 175.450 176.094 -0.019 0.000 1.084 186 V CA -1.031 61.264 62.300 -0.007 0.000 0.905 186 V CB 2.024 33.862 31.823 0.024 0.000 1.010 186 V HN 0.612 nan 8.190 nan 0.000 0.424 187 V N 3.974 123.861 119.914 -0.045 0.000 2.409 187 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 187 V C -0.025 175.978 176.094 -0.152 0.000 1.020 187 V CA -0.816 61.432 62.300 -0.087 0.000 0.848 187 V CB 1.657 33.417 31.823 -0.105 0.000 0.990 187 V HN 0.839 nan 8.190 nan 0.000 0.430 188 K N 5.244 125.509 120.400 -0.225 0.000 2.183 188 K HA 0.640 4.960 4.320 -0.000 0.000 0.274 188 K C -0.601 175.841 176.600 -0.263 0.000 1.009 188 K CA -0.640 55.383 56.287 -0.440 0.000 0.888 188 K CB 0.920 33.068 32.500 -0.586 0.000 1.078 188 K HN 0.661 nan 8.250 nan 0.000 0.459 189 R N 3.327 123.667 120.500 -0.268 0.000 2.628 189 R HA 0.283 4.623 4.340 -0.000 0.000 0.288 189 R C -1.355 174.879 176.300 -0.108 0.000 0.980 189 R CA -0.863 55.193 56.100 -0.073 0.000 0.891 189 R CB 1.298 31.609 30.300 0.018 0.000 1.188 189 R HN 0.456 nan 8.270 nan 0.000 0.450 190 Y N 2.587 122.889 120.300 0.004 0.000 2.387 190 Y HA 0.500 5.049 4.550 -0.000 0.000 0.330 190 Y C 0.387 176.319 175.900 0.054 0.000 1.133 190 Y CA -0.878 57.237 58.100 0.025 0.000 1.152 190 Y CB 1.260 39.723 38.460 0.005 0.000 1.215 190 Y HN 0.309 nan 8.280 nan 0.000 0.466 191 L N 0.759 122.100 121.223 0.196 0.000 2.303 191 L HA 0.679 5.019 4.340 -0.000 0.000 0.266 191 L C -0.526 176.413 176.870 0.115 0.000 1.011 191 L CA -1.470 53.457 54.840 0.145 0.000 0.818 191 L CB 1.621 43.745 42.059 0.108 0.000 1.326 191 L HN 0.433 nan 8.230 nan 0.000 0.435 192 K N 2.399 122.850 120.400 0.085 0.000 2.234 192 K HA 0.682 5.002 4.320 -0.000 0.000 0.282 192 K C -0.824 175.809 176.600 0.055 0.000 1.039 192 K CA -0.407 55.917 56.287 0.062 0.000 0.928 192 K CB 0.960 33.487 32.500 0.046 0.000 1.039 192 K HN 0.825 nan 8.250 nan 0.000 0.470 193 M N 1.030 120.664 119.600 0.057 0.000 2.755 193 M HA 0.467 4.947 4.480 -0.000 0.000 0.273 193 M C -1.112 175.226 176.300 0.064 0.000 1.278 193 M CA -1.228 54.107 55.300 0.058 0.000 0.819 193 M CB 1.381 34.022 32.600 0.068 0.000 1.694 193 M HN 0.301 nan 8.290 nan 0.000 0.460 194 R N 1.179 121.720 120.500 0.069 0.000 2.640 194 R HA 0.116 4.455 4.340 -0.000 0.000 0.270 194 R C -0.437 175.940 176.300 0.129 0.000 1.024 194 R CA -0.110 56.037 56.100 0.079 0.000 1.085 194 R CB 0.190 30.535 30.300 0.074 0.000 0.963 194 R HN 0.521 nan 8.270 nan 0.000 0.426 195 Q N 2.788 122.662 119.800 0.124 0.000 2.404 195 Q HA 0.094 4.434 4.340 -0.000 0.000 0.368 195 Q C -0.806 175.382 176.000 0.314 0.000 0.939 195 Q CA -0.028 55.884 55.803 0.183 0.000 1.099 195 Q CB 0.390 29.109 28.738 -0.032 0.000 1.284 195 Q HN 0.621 nan 8.270 nan 0.000 0.421 196 D N 0.000 120.574 120.400 0.290 0.000 6.856 196 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 196 D CA 0.000 54.137 54.000 0.229 0.000 0.868 196 D CB 0.000 40.878 40.800 0.130 0.000 0.688 196 D HN 0.000 nan 8.370 nan 0.000 0.683