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 3pxx_1_D DATA FIRST_RESID 1 DATA SEQUENCE MGRVQDKVVL VTGGARGQGR SHAVKLAEEG ADIILFDICH DIETNEYPLA DATA SEQUENCE TSRDLEEAGL EVEKTGRKAY TAEVDVRDRA AVSRELANAV AEFGKLDVVV DATA SEQUENCE ANAGICPLGA HLPVQAFADA FDVDFVGVIN TVHAALPYLT SGASIITTGS DATA SEQUENCE VAGLIAAXXX XXXXXXQGPG GAGYSYAKQL VDSYTLQLAA QLAPQSIRAN DATA SEQUENCE VIHPTNVNTD MLNSAPMYRQ FRPDLEAPSR ADALLAFPAM QAMPTPYVEA DATA SEQUENCE SDISNAVCFL ASDESRYVTG LQFKVDAGAM LK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 G N 0.456 109.242 108.800 -0.024 0.000 2.562 2 G HA2 0.605 4.564 3.960 -0.002 0.000 0.275 2 G HA3 0.605 4.564 3.960 -0.002 0.000 0.275 2 G C 0.606 175.488 174.900 -0.030 0.000 1.196 2 G CA -0.349 44.736 45.100 -0.025 0.000 0.908 2 G HN 1.019 nan 8.290 nan 0.000 0.524 3 R N -1.100 119.384 120.500 -0.027 0.000 2.189 3 R HA -0.023 4.316 4.340 -0.002 0.000 0.218 3 R C 1.036 177.304 176.300 -0.054 0.000 1.074 3 R CA 0.994 57.074 56.100 -0.032 0.000 0.991 3 R CB -0.033 30.259 30.300 -0.015 0.000 0.883 3 R HN 0.364 nan 8.270 nan 0.000 0.457 4 V N -1.127 118.752 119.914 -0.058 0.000 2.759 4 V HA 0.205 4.324 4.120 -0.002 0.000 0.342 4 V C -0.438 175.613 176.094 -0.072 0.000 1.228 4 V CA -0.981 61.275 62.300 -0.074 0.000 1.302 4 V CB 0.467 32.241 31.823 -0.082 0.000 1.496 4 V HN -0.079 nan 8.190 nan 0.000 0.628 5 Q N 2.080 121.843 119.800 -0.061 0.000 2.262 5 Q HA 0.095 4.434 4.340 -0.002 0.000 0.298 5 Q C 0.827 176.788 176.000 -0.066 0.000 1.083 5 Q CA 1.447 57.215 55.803 -0.057 0.000 0.962 5 Q CB -0.090 28.621 28.738 -0.045 0.000 1.104 5 Q HN 0.692 nan 8.270 nan 0.000 0.376 6 D N 1.637 121.992 120.400 -0.075 0.000 2.978 6 D HA -0.205 4.435 4.640 -0.002 0.000 0.205 6 D C -0.677 175.562 176.300 -0.101 0.000 1.093 6 D CA 1.174 55.123 54.000 -0.084 0.000 1.006 6 D CB -0.458 40.306 40.800 -0.060 0.000 1.116 6 D HN 0.627 nan 8.370 nan 0.000 0.419 7 K N 0.125 120.463 120.400 -0.104 0.000 2.336 7 K HA 0.305 4.624 4.320 -0.002 0.000 0.262 7 K C 0.292 176.798 176.600 -0.158 0.000 0.992 7 K CA -0.031 56.188 56.287 -0.113 0.000 0.927 7 K CB 1.073 33.510 32.500 -0.105 0.000 0.956 7 K HN -0.153 nan 8.250 nan 0.000 0.495 8 V N 2.693 122.517 119.914 -0.150 0.000 2.417 8 V HA 0.240 4.359 4.120 -0.002 0.000 0.291 8 V C -0.475 175.531 176.094 -0.146 0.000 1.024 8 V CA -0.811 61.372 62.300 -0.195 0.000 0.861 8 V CB 1.662 33.398 31.823 -0.145 0.000 0.985 8 V HN 0.403 nan 8.190 nan 0.000 0.436 9 V N 5.971 125.790 119.914 -0.157 0.000 2.487 9 V HA 0.438 4.558 4.120 -0.002 0.000 0.298 9 V C -0.353 175.662 176.094 -0.131 0.000 1.028 9 V CA -0.704 61.520 62.300 -0.127 0.000 0.860 9 V CB 1.748 33.504 31.823 -0.111 0.000 0.991 9 V HN 0.696 nan 8.190 nan 0.000 0.427 10 L N 6.741 127.870 121.223 -0.156 0.000 2.290 10 L HA 0.601 4.940 4.340 -0.002 0.000 0.284 10 L C -0.393 176.368 176.870 -0.182 0.000 1.078 10 L CA 0.464 55.163 54.840 -0.235 0.000 0.815 10 L CB 1.257 43.136 42.059 -0.301 0.000 1.162 10 L HN 0.469 nan 8.230 nan 0.000 0.435 11 V N 4.400 124.211 119.914 -0.172 0.000 2.407 11 V HA 0.435 4.554 4.120 -0.002 0.000 0.291 11 V C 0.233 176.284 176.094 -0.071 0.000 1.018 11 V CA -0.391 61.860 62.300 -0.081 0.000 0.842 11 V CB 1.571 33.388 31.823 -0.010 0.000 0.996 11 V HN 0.910 nan 8.190 nan 0.000 0.426 12 T N 0.782 115.314 114.554 -0.037 0.000 2.913 12 T HA 0.561 4.910 4.350 -0.002 0.000 0.287 12 T C 1.118 175.841 174.700 0.039 0.000 1.008 12 T CA 0.309 62.427 62.100 0.031 0.000 1.067 12 T CB 1.457 70.349 68.868 0.039 0.000 0.996 12 T HN 1.826 nan 8.240 nan 0.000 0.513 13 G N 0.936 109.768 108.800 0.053 0.000 2.225 13 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.267 13 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.267 13 G C 0.905 175.815 174.900 0.016 0.000 1.024 13 G CA 0.180 45.298 45.100 0.030 0.000 0.784 13 G HN 1.461 nan 8.290 nan 0.000 0.507 14 G N -0.562 108.256 108.800 0.031 0.000 2.848 14 G HA2 0.370 4.329 3.960 -0.002 0.000 0.208 14 G HA3 0.370 4.329 3.960 -0.002 0.000 0.208 14 G C 1.647 176.551 174.900 0.007 0.000 1.152 14 G CA 1.582 46.691 45.100 0.015 0.000 0.789 14 G HN 1.401 nan 8.290 nan 0.000 0.531 15 A N 0.497 123.324 122.820 0.011 0.000 1.969 15 A HA 0.299 4.618 4.320 -0.002 0.000 0.218 15 A C 1.531 179.108 177.584 -0.011 0.000 1.169 15 A CA 1.326 53.366 52.037 0.005 0.000 0.635 15 A CB -0.073 18.932 19.000 0.008 0.000 0.810 15 A HN 0.597 nan 8.150 nan 0.000 0.445 16 R N -5.060 115.426 120.500 -0.024 0.000 2.762 16 R HA 0.529 4.868 4.340 -0.002 0.000 0.271 16 R C 0.646 176.906 176.300 -0.065 0.000 1.038 16 R CA -0.371 55.707 56.100 -0.037 0.000 0.906 16 R CB -0.258 30.030 30.300 -0.020 0.000 1.259 16 R HN 1.161 nan 8.270 nan 0.000 0.457 17 G N 0.896 109.649 108.800 -0.078 0.000 2.596 17 G HA2 -0.407 3.553 3.960 -0.002 0.000 0.295 17 G HA3 -0.407 3.553 3.960 -0.002 0.000 0.295 17 G C 0.544 175.338 174.900 -0.176 0.000 1.240 17 G CA 0.750 45.785 45.100 -0.108 0.000 0.985 17 G HN 0.742 nan 8.290 nan 0.000 0.555 18 Q N 0.336 120.004 119.800 -0.220 0.000 2.084 18 Q HA 0.007 4.346 4.340 -0.002 0.000 0.202 18 Q C 2.997 178.564 176.000 -0.721 0.000 0.978 18 Q CA 1.851 57.384 55.803 -0.450 0.000 0.844 18 Q CB -0.555 28.003 28.738 -0.301 0.000 0.898 18 Q HN 0.843 nan 8.270 nan 0.000 0.426 19 G N 1.341 109.931 108.800 -0.350 0.000 2.446 19 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.217 19 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.217 19 G C 1.381 176.193 174.900 -0.147 0.000 1.168 19 G CA 0.924 45.907 45.100 -0.196 0.000 0.771 19 G HN 0.235 nan 8.290 nan 0.000 0.551 20 R N 0.260 120.686 120.500 -0.123 0.000 2.096 20 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 20 R C 2.654 178.902 176.300 -0.086 0.000 1.127 20 R CA 1.824 57.879 56.100 -0.075 0.000 0.968 20 R CB -0.527 29.739 30.300 -0.057 0.000 0.861 20 R HN 0.363 nan 8.270 nan 0.000 0.440 21 S N -0.151 115.454 115.700 -0.157 0.000 2.368 21 S HA -0.157 4.312 4.470 -0.002 0.000 0.225 21 S C 1.756 176.338 174.600 -0.030 0.000 1.030 21 S CA 1.157 59.287 58.200 -0.116 0.000 0.999 21 S CB -0.281 62.826 63.200 -0.155 0.000 0.844 21 S HN 0.536 nan 8.310 nan 0.000 0.459 22 H N 1.370 120.419 119.070 -0.035 0.000 2.353 22 H HA 0.138 4.694 4.556 -0.001 0.000 0.300 22 H C 2.558 177.860 175.328 -0.043 0.000 1.090 22 H CA 1.244 57.266 56.048 -0.043 0.000 1.327 22 H CB -1.246 28.486 29.762 -0.051 0.000 1.383 22 H HN 0.520 nan 8.280 nan 0.000 0.508 23 A N 0.853 123.716 122.820 0.072 0.000 1.883 23 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 23 A C 2.840 180.428 177.584 0.007 0.000 1.186 23 A CA 2.095 54.146 52.037 0.022 0.000 0.624 23 A CB -0.960 18.046 19.000 0.009 0.000 0.822 23 A HN 0.239 nan 8.150 nan 0.000 0.444 24 V N 0.189 120.106 119.914 0.005 0.000 2.358 24 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 24 V C 2.566 178.661 176.094 0.002 0.000 1.047 24 V CA 2.408 64.707 62.300 -0.001 0.000 1.035 24 V CB -0.626 31.193 31.823 -0.006 0.000 0.658 24 V HN 0.667 nan 8.190 nan 0.000 0.452 25 K N 0.725 121.135 120.400 0.016 0.000 2.025 25 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 25 K C 1.912 178.511 176.600 -0.001 0.000 1.049 25 K CA 1.703 58.000 56.287 0.016 0.000 0.933 25 K CB -0.600 31.924 32.500 0.039 0.000 0.714 25 K HN 0.390 nan 8.250 nan 0.000 0.438 26 L N 0.160 121.380 121.223 -0.006 0.000 2.046 26 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 26 L C 2.528 179.373 176.870 -0.042 0.000 1.077 26 L CA 1.294 56.114 54.840 -0.032 0.000 0.747 26 L CB -0.718 41.315 42.059 -0.044 0.000 0.896 26 L HN 0.294 nan 8.230 nan 0.000 0.432 27 A N 0.008 122.805 122.820 -0.038 0.000 1.908 27 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 27 A C 2.153 179.717 177.584 -0.033 0.000 1.181 27 A CA 1.860 53.870 52.037 -0.044 0.000 0.627 27 A CB -0.533 18.446 19.000 -0.036 0.000 0.818 27 A HN 0.458 nan 8.150 nan 0.000 0.445 28 E N -0.395 119.792 120.200 -0.021 0.000 2.209 28 E HA -0.159 4.191 4.350 -0.002 0.000 0.196 28 E C 0.999 177.587 176.600 -0.019 0.000 0.993 28 E CA 1.089 57.479 56.400 -0.016 0.000 0.819 28 E CB 0.003 29.698 29.700 -0.008 0.000 0.745 28 E HN 0.502 nan 8.360 nan 0.000 0.477 29 E N -0.744 119.441 120.200 -0.025 0.000 2.419 29 E HA 0.091 4.440 4.350 -0.002 0.000 0.190 29 E C 0.653 177.229 176.600 -0.041 0.000 1.040 29 E CA 0.352 56.735 56.400 -0.028 0.000 0.900 29 E CB 1.009 30.693 29.700 -0.026 0.000 1.054 29 E HN 0.347 nan 8.360 nan 0.000 0.462 30 G N 0.752 109.525 108.800 -0.046 0.000 2.134 30 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.209 30 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.209 30 G C 0.291 175.143 174.900 -0.081 0.000 0.993 30 G CA 0.053 45.119 45.100 -0.056 0.000 0.669 30 G HN 0.459 nan 8.290 nan 0.000 0.519 31 A N -0.120 122.644 122.820 -0.093 0.000 2.325 31 A HA 0.720 5.039 4.320 -0.002 0.000 0.333 31 A C -0.305 177.174 177.584 -0.175 0.000 1.155 31 A CA -0.500 51.457 52.037 -0.133 0.000 0.814 31 A CB 1.011 19.937 19.000 -0.124 0.000 1.206 31 A HN 0.152 nan 8.150 nan 0.000 0.482 32 D N 1.545 121.774 120.400 -0.286 0.000 2.256 32 D HA 0.406 5.045 4.640 -0.002 0.000 0.250 32 D C -0.243 175.818 176.300 -0.397 0.000 1.093 32 D CA 0.233 53.967 54.000 -0.442 0.000 0.882 32 D CB 1.260 41.533 40.800 -0.879 0.000 1.185 32 D HN 0.244 nan 8.370 nan 0.000 0.437 33 I N 2.263 122.695 120.570 -0.229 0.000 2.441 33 I HA 0.363 4.532 4.170 -0.002 0.000 0.295 33 I C 0.412 176.587 176.117 0.096 0.000 0.994 33 I CA -0.721 60.532 61.300 -0.079 0.000 1.144 33 I CB 1.270 39.253 38.000 -0.029 0.000 1.314 33 I HN 0.168 nan 8.210 nan 0.000 0.445 34 I N 6.383 127.002 120.570 0.081 0.000 2.312 34 I HA 0.282 4.451 4.170 -0.002 0.000 0.290 34 I C -0.673 175.432 176.117 -0.021 0.000 1.008 34 I CA -0.574 60.806 61.300 0.133 0.000 1.226 34 I CB 1.019 38.992 38.000 -0.044 0.000 1.371 34 I HN 0.251 nan 8.210 nan 0.000 0.468 35 L N 7.417 128.715 121.223 0.126 0.000 2.280 35 L HA 0.480 4.819 4.340 -0.002 0.000 0.287 35 L C -0.630 176.443 176.870 0.338 0.000 1.023 35 L CA -0.065 54.845 54.840 0.116 0.000 0.819 35 L CB 0.468 42.590 42.059 0.105 0.000 1.212 35 L HN 0.277 nan 8.230 nan 0.000 0.420 36 F N 1.579 121.559 119.950 0.050 0.000 2.480 36 F HA 0.637 5.163 4.527 -0.001 0.000 0.329 36 F C 0.249 176.051 175.800 0.004 0.000 1.091 36 F CA -1.310 56.710 58.000 0.033 0.000 0.972 36 F CB 1.727 40.743 39.000 0.026 0.000 1.150 36 F HN 0.458 nan 8.300 nan 0.000 0.467 37 D N 1.775 122.274 120.400 0.165 0.000 2.654 37 D HA 0.186 4.825 4.640 -0.002 0.000 0.231 37 D C 0.680 176.970 176.300 -0.017 0.000 1.239 37 D CA -0.388 53.646 54.000 0.057 0.000 0.790 37 D CB 2.698 43.520 40.800 0.037 0.000 1.480 37 D HN 0.547 nan 8.370 nan 0.000 0.442 38 I N 1.201 121.722 120.570 -0.080 0.000 2.226 38 I HA -0.194 3.975 4.170 -0.002 0.000 0.245 38 I C 1.145 177.142 176.117 -0.200 0.000 1.100 38 I CA 1.161 62.338 61.300 -0.205 0.000 1.374 38 I CB 0.096 37.890 38.000 -0.343 0.000 1.057 38 I HN 0.684 nan 8.210 nan 0.000 0.413 39 C N 1.074 120.303 119.300 -0.118 0.000 4.358 39 C HA -0.217 4.242 4.460 -0.002 0.000 0.287 39 C C 0.207 175.215 174.990 0.031 0.000 1.414 39 C CA 0.907 59.906 59.018 -0.032 0.000 1.949 39 C CB -3.343 24.402 27.740 0.007 0.000 1.274 39 C HN 0.900 nan 8.230 nan 0.000 0.793 40 H N -2.753 116.307 119.070 -0.015 0.000 3.014 40 H HA 0.701 5.256 4.556 -0.002 0.000 0.337 40 H C -1.065 174.245 175.328 -0.030 0.000 1.320 40 H CA -0.869 55.167 56.048 -0.020 0.000 1.128 40 H CB 0.280 30.030 29.762 -0.021 0.000 1.862 40 H HN -0.016 nan 8.280 nan 0.000 0.536 41 D N 0.450 120.946 120.400 0.159 0.000 2.357 41 D HA 0.275 4.914 4.640 -0.002 0.000 0.242 41 D C 0.137 176.492 176.300 0.092 0.000 1.153 41 D CA 0.033 54.064 54.000 0.052 0.000 0.918 41 D CB 0.935 41.751 40.800 0.026 0.000 1.181 41 D HN 0.458 nan 8.370 nan 0.000 0.435 42 I N 1.320 121.878 120.570 -0.020 0.000 2.378 42 I HA 0.080 4.249 4.170 -0.002 0.000 0.291 42 I C 1.624 177.725 176.117 -0.027 0.000 0.992 42 I CA -0.450 60.846 61.300 -0.006 0.000 1.154 42 I CB 1.938 39.913 38.000 -0.043 0.000 1.315 42 I HN 0.428 nan 8.210 nan 0.000 0.448 43 E N 2.890 123.090 120.200 0.001 0.000 2.058 43 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 43 E C 1.726 178.317 176.600 -0.016 0.000 0.997 43 E CA 2.241 58.639 56.400 -0.004 0.000 0.801 43 E CB 0.257 29.961 29.700 0.007 0.000 0.746 43 E HN 0.850 nan 8.360 nan 0.000 0.450 44 T N -1.564 112.979 114.554 -0.018 0.000 3.072 44 T HA -0.106 4.244 4.350 -0.002 0.000 0.266 44 T C 0.810 175.484 174.700 -0.044 0.000 1.127 44 T CA 0.543 62.629 62.100 -0.024 0.000 1.107 44 T CB -0.303 68.559 68.868 -0.010 0.000 0.910 44 T HN -0.038 nan 8.240 nan 0.000 0.513 45 N N 1.981 120.628 118.700 -0.089 0.000 2.521 45 N HA 0.141 4.880 4.740 -0.002 0.000 0.236 45 N C -0.097 175.274 175.510 -0.232 0.000 1.067 45 N CA -0.316 52.615 53.050 -0.199 0.000 0.939 45 N CB 0.427 38.724 38.487 -0.316 0.000 1.201 45 N HN 0.344 nan 8.380 nan 0.000 0.511 46 E N 2.945 123.087 120.200 -0.097 0.000 2.351 46 E HA 0.017 4.366 4.350 -0.002 0.000 0.236 46 E C -0.897 175.751 176.600 0.080 0.000 1.341 46 E CA -0.101 56.302 56.400 0.005 0.000 1.579 46 E CB -0.306 29.450 29.700 0.093 0.000 1.393 46 E HN 0.624 nan 8.360 nan 0.000 0.438 47 Y N -3.037 117.260 120.300 -0.004 0.000 2.562 47 Y HA 0.598 5.147 4.550 -0.002 0.000 0.345 47 Y C -3.053 172.841 175.900 -0.008 0.000 1.045 47 Y CA -3.908 54.181 58.100 -0.019 0.000 1.028 47 Y CB 0.355 38.784 38.460 -0.051 0.000 1.297 47 Y HN -0.190 nan 8.280 nan 0.000 0.463 48 P HA 0.188 nan 4.420 nan 0.000 0.268 48 P C -0.386 176.955 177.300 0.069 0.000 1.204 48 P CA 0.100 63.233 63.100 0.055 0.000 0.768 48 P CB 0.773 32.517 31.700 0.072 0.000 0.842 49 L N 1.597 122.812 121.223 -0.012 0.000 2.567 49 L HA 0.560 4.899 4.340 -0.002 0.000 0.238 49 L C 1.050 177.931 176.870 0.017 0.000 1.168 49 L CA -1.204 53.634 54.840 -0.003 0.000 0.817 49 L CB 0.085 42.100 42.059 -0.073 0.000 1.409 49 L HN 0.341 nan 8.230 nan 0.000 0.502 50 A N -0.052 122.772 122.820 0.007 0.000 2.406 50 A HA 0.419 4.738 4.320 -0.002 0.000 0.243 50 A C 0.155 177.742 177.584 0.006 0.000 1.082 50 A CA -0.009 52.033 52.037 0.008 0.000 0.786 50 A CB 0.045 19.047 19.000 0.002 0.000 1.029 50 A HN 0.728 nan 8.150 nan 0.000 0.495 51 T N -1.263 113.299 114.554 0.012 0.000 2.936 51 T HA 0.438 4.787 4.350 -0.002 0.000 0.282 51 T C 1.203 175.910 174.700 0.013 0.000 1.003 51 T CA 0.081 62.192 62.100 0.017 0.000 1.005 51 T CB 1.186 70.064 68.868 0.017 0.000 1.097 51 T HN 0.436 nan 8.240 nan 0.000 0.532 52 S N 0.357 116.066 115.700 0.015 0.000 2.374 52 S HA -0.131 4.338 4.470 -0.002 0.000 0.227 52 S C 2.785 177.387 174.600 0.002 0.000 1.037 52 S CA 1.794 59.998 58.200 0.008 0.000 1.024 52 S CB -0.830 62.373 63.200 0.006 0.000 0.861 52 S HN 0.858 nan 8.310 nan 0.000 0.456 53 R N 1.642 122.144 120.500 0.003 0.000 2.096 53 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 53 R C 1.783 178.083 176.300 0.001 0.000 1.127 53 R CA 1.884 57.984 56.100 0.001 0.000 0.968 53 R CB -1.643 28.658 30.300 0.002 0.000 0.861 53 R HN 0.416 nan 8.270 nan 0.000 0.440 54 D N 0.458 120.860 120.400 0.003 0.000 2.123 54 D HA -0.133 4.506 4.640 -0.002 0.000 0.196 54 D C 1.934 178.235 176.300 0.002 0.000 0.992 54 D CA 1.540 55.541 54.000 0.002 0.000 0.833 54 D CB -0.254 40.548 40.800 0.003 0.000 0.954 54 D HN 0.291 nan 8.370 nan 0.000 0.455 55 L N 1.379 122.605 121.223 0.004 0.000 2.056 55 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 55 L C 1.986 178.858 176.870 0.004 0.000 1.078 55 L CA 1.666 56.511 54.840 0.009 0.000 0.749 55 L CB -0.500 41.566 42.059 0.011 0.000 0.901 55 L HN -0.033 nan 8.230 nan 0.000 0.433 56 E N -0.558 119.640 120.200 -0.004 0.000 2.038 56 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 56 E C 1.967 178.564 176.600 -0.004 0.000 1.000 56 E CA 1.504 57.899 56.400 -0.008 0.000 0.803 56 E CB -0.121 29.573 29.700 -0.010 0.000 0.750 56 E HN 0.557 nan 8.360 nan 0.000 0.448 57 E N 0.396 120.594 120.200 -0.002 0.000 2.118 57 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 57 E C 2.052 178.651 176.600 -0.001 0.000 0.992 57 E CA 1.049 57.448 56.400 -0.002 0.000 0.804 57 E CB -0.203 29.495 29.700 -0.003 0.000 0.741 57 E HN 0.235 nan 8.360 nan 0.000 0.458 58 A N 1.517 124.337 122.820 0.000 0.000 1.898 58 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 58 A C 2.547 180.137 177.584 0.009 0.000 1.181 58 A CA 1.758 53.797 52.037 0.002 0.000 0.620 58 A CB -1.120 17.883 19.000 0.004 0.000 0.819 58 A HN 0.337 nan 8.150 nan 0.000 0.442 59 G N -0.100 108.708 108.800 0.013 0.000 2.446 59 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 59 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 59 G C 1.586 176.495 174.900 0.016 0.000 1.168 59 G CA 1.097 46.209 45.100 0.020 0.000 0.771 59 G HN 0.415 nan 8.290 nan 0.000 0.551 60 L N -0.016 121.211 121.223 0.008 0.000 2.012 60 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 60 L C 2.971 179.844 176.870 0.005 0.000 1.073 60 L CA 1.377 56.220 54.840 0.006 0.000 0.748 60 L CB -0.333 41.727 42.059 0.002 0.000 0.891 60 L HN 0.283 nan 8.230 nan 0.000 0.431 61 E N -0.588 119.613 120.200 0.003 0.000 2.118 61 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 61 E C 2.212 178.812 176.600 0.001 0.000 0.992 61 E CA 1.537 57.937 56.400 -0.000 0.000 0.804 61 E CB -0.028 29.670 29.700 -0.004 0.000 0.741 61 E HN 0.325 nan 8.360 nan 0.000 0.458 62 V N 1.194 121.110 119.914 0.004 0.000 2.244 62 V HA -0.245 3.874 4.120 -0.002 0.000 0.244 62 V C 2.065 178.161 176.094 0.004 0.000 1.042 62 V CA 1.857 64.158 62.300 0.003 0.000 1.006 62 V CB -0.471 31.358 31.823 0.010 0.000 0.641 62 V HN 0.225 nan 8.190 nan 0.000 0.446 63 E N -0.085 120.123 120.200 0.013 0.000 2.130 63 E HA -0.312 4.037 4.350 -0.002 0.000 0.196 63 E C 2.253 178.858 176.600 0.008 0.000 0.998 63 E CA 1.521 57.931 56.400 0.016 0.000 0.806 63 E CB -0.220 29.493 29.700 0.022 0.000 0.738 63 E HN 0.461 nan 8.360 nan 0.000 0.459 64 K N 0.386 120.789 120.400 0.005 0.000 2.218 64 K HA -0.164 4.155 4.320 -0.002 0.000 0.205 64 K C 2.036 178.636 176.600 -0.001 0.000 1.046 64 K CA 1.654 57.943 56.287 0.002 0.000 0.933 64 K CB -0.075 32.426 32.500 0.001 0.000 0.728 64 K HN 0.232 nan 8.250 nan 0.000 0.454 65 T N -3.859 110.693 114.554 -0.003 0.000 3.085 65 T HA 0.106 4.455 4.350 -0.002 0.000 0.263 65 T C 1.351 176.046 174.700 -0.008 0.000 1.127 65 T CA 0.875 62.970 62.100 -0.007 0.000 1.103 65 T CB 0.198 69.059 68.868 -0.013 0.000 0.921 65 T HN 0.382 nan 8.240 nan 0.000 0.510 66 G N 1.210 110.007 108.800 -0.004 0.000 2.194 66 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.236 66 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.236 66 G C 0.263 175.158 174.900 -0.007 0.000 0.987 66 G CA -0.262 44.836 45.100 -0.003 0.000 0.635 66 G HN 0.604 nan 8.290 nan 0.000 0.520 67 R N 0.576 121.066 120.500 -0.017 0.000 2.541 67 R HA 0.757 5.096 4.340 -0.002 0.000 0.263 67 R C 0.537 176.831 176.300 -0.009 0.000 1.112 67 R CA 0.294 56.373 56.100 -0.035 0.000 1.170 67 R CB 0.063 30.323 30.300 -0.066 0.000 1.167 67 R HN 0.679 nan 8.270 nan 0.000 0.582 68 K N 0.114 120.501 120.400 -0.021 0.000 2.098 68 K HA 0.757 5.076 4.320 -0.002 0.000 0.258 68 K C -0.562 176.111 176.600 0.122 0.000 0.973 68 K CA -0.291 56.052 56.287 0.093 0.000 0.898 68 K CB 1.458 34.105 32.500 0.247 0.000 1.057 68 K HN 0.748 nan 8.250 nan 0.000 0.447 69 A N 1.145 124.115 122.820 0.250 0.000 2.359 69 A HA 0.615 4.934 4.320 -0.002 0.000 0.303 69 A C -1.582 176.215 177.584 0.356 0.000 1.066 69 A CA -0.565 51.629 52.037 0.262 0.000 0.730 69 A CB 0.633 19.705 19.000 0.119 0.000 1.211 69 A HN 0.929 nan 8.150 nan 0.000 0.439 70 Y N 2.623 123.123 120.300 0.334 0.000 2.328 70 Y HA 0.558 5.108 4.550 -0.001 0.000 0.337 70 Y C 0.549 176.544 175.900 0.158 0.000 1.008 70 Y CA 0.161 58.357 58.100 0.160 0.000 1.129 70 Y CB 1.477 39.967 38.460 0.050 0.000 1.185 70 Y HN 0.747 nan 8.280 nan 0.000 0.476 71 T N 2.757 117.173 114.554 -0.230 0.000 2.856 71 T HA 0.927 5.276 4.350 -0.002 0.000 0.283 71 T C -0.861 173.750 174.700 -0.149 0.000 1.008 71 T CA -0.684 61.385 62.100 -0.052 0.000 0.997 71 T CB 1.618 70.455 68.868 -0.052 0.000 0.992 71 T HN 0.942 nan 8.240 nan 0.000 0.454 72 A N 2.162 125.030 122.820 0.080 0.000 2.517 72 A HA 0.628 4.947 4.320 -0.002 0.000 0.297 72 A C -0.743 176.801 177.584 -0.066 0.000 1.050 72 A CA -0.972 51.045 52.037 -0.034 0.000 0.694 72 A CB 1.222 20.188 19.000 -0.057 0.000 1.277 72 A HN 0.858 nan 8.150 nan 0.000 0.400 73 E N 1.145 121.289 120.200 -0.093 0.000 2.052 73 E HA 0.463 4.812 4.350 -0.002 0.000 0.283 73 E C -1.026 175.494 176.600 -0.133 0.000 1.071 73 E CA -0.188 56.168 56.400 -0.074 0.000 0.851 73 E CB 1.294 30.976 29.700 -0.030 0.000 1.066 73 E HN 0.348 nan 8.360 nan 0.000 0.396 74 V N 2.957 122.779 119.914 -0.154 0.000 2.733 74 V HA 0.128 4.247 4.120 -0.002 0.000 0.306 74 V C -0.553 175.484 176.094 -0.095 0.000 1.084 74 V CA -1.018 61.161 62.300 -0.202 0.000 0.905 74 V CB 2.255 33.793 31.823 -0.475 0.000 1.010 74 V HN 0.587 nan 8.190 nan 0.000 0.424 75 D N 2.715 123.073 120.400 -0.069 0.000 2.280 75 D HA 0.255 4.894 4.640 -0.002 0.000 0.243 75 D C 1.059 177.340 176.300 -0.031 0.000 1.129 75 D CA -0.236 53.733 54.000 -0.053 0.000 0.848 75 D CB 2.196 42.979 40.800 -0.027 0.000 1.107 75 D HN 0.426 nan 8.370 nan 0.000 0.471 76 V N 3.063 122.966 119.914 -0.019 0.000 2.913 76 V HA -0.121 3.998 4.120 -0.002 0.000 0.260 76 V C 1.909 177.978 176.094 -0.041 0.000 1.098 76 V CA 1.023 63.317 62.300 -0.010 0.000 1.121 76 V CB -0.657 31.160 31.823 -0.011 0.000 0.714 76 V HN 0.435 nan 8.190 nan 0.000 0.487 77 R N 0.839 121.313 120.500 -0.044 0.000 2.237 77 R HA 0.007 4.346 4.340 -0.002 0.000 0.219 77 R C 0.845 177.127 176.300 -0.030 0.000 1.080 77 R CA 1.052 57.126 56.100 -0.044 0.000 0.995 77 R CB -0.279 30.005 30.300 -0.026 0.000 0.875 77 R HN 0.509 nan 8.270 nan 0.000 0.462 78 D N 0.907 121.294 120.400 -0.022 0.000 2.479 78 D HA 0.043 4.682 4.640 -0.002 0.000 0.218 78 D C 0.670 176.963 176.300 -0.012 0.000 1.131 78 D CA -0.091 53.900 54.000 -0.016 0.000 0.916 78 D CB 0.568 41.359 40.800 -0.015 0.000 1.022 78 D HN -0.010 nan 8.370 nan 0.000 0.515 79 R N 2.692 123.187 120.500 -0.008 0.000 2.083 79 R HA -0.188 4.151 4.340 -0.002 0.000 0.237 79 R C 1.812 178.124 176.300 0.021 0.000 1.137 79 R CA 1.688 57.792 56.100 0.008 0.000 0.951 79 R CB 0.077 30.381 30.300 0.008 0.000 0.851 79 R HN 0.446 nan 8.270 nan 0.000 0.434 80 A N 0.615 123.442 122.820 0.012 0.000 1.902 80 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 80 A C 2.343 179.928 177.584 0.002 0.000 1.181 80 A CA 1.731 53.776 52.037 0.014 0.000 0.623 80 A CB -0.780 18.225 19.000 0.008 0.000 0.818 80 A HN 0.534 nan 8.150 nan 0.000 0.443 81 A N -0.552 122.256 122.820 -0.019 0.000 1.908 81 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 81 A C 2.235 179.770 177.584 -0.082 0.000 1.181 81 A CA 1.936 53.939 52.037 -0.057 0.000 0.627 81 A CB -0.924 18.032 19.000 -0.073 0.000 0.818 81 A HN 0.420 nan 8.150 nan 0.000 0.445 82 V N -0.399 119.500 119.914 -0.025 0.000 2.307 82 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 82 V C 2.771 178.939 176.094 0.124 0.000 1.045 82 V CA 2.223 64.558 62.300 0.059 0.000 1.024 82 V CB -0.890 31.012 31.823 0.132 0.000 0.651 82 V HN 0.551 nan 8.190 nan 0.000 0.449 83 S N -0.541 115.216 115.700 0.095 0.000 2.359 83 S HA -0.259 4.210 4.470 -0.002 0.000 0.224 83 S C 2.111 176.767 174.600 0.093 0.000 1.035 83 S CA 1.992 60.265 58.200 0.120 0.000 1.018 83 S CB -0.382 62.877 63.200 0.098 0.000 0.876 83 S HN 0.510 nan 8.310 nan 0.000 0.448 84 R N 1.066 121.591 120.500 0.041 0.000 2.082 84 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 84 R C 2.059 178.360 176.300 0.003 0.000 1.136 84 R CA 1.535 57.645 56.100 0.018 0.000 0.935 84 R CB -0.191 30.104 30.300 -0.007 0.000 0.842 84 R HN 0.261 nan 8.270 nan 0.000 0.430 85 E N 0.497 120.676 120.200 -0.036 0.000 2.204 85 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 85 E C 1.869 178.525 176.600 0.092 0.000 0.989 85 E CA 0.590 56.969 56.400 -0.034 0.000 0.824 85 E CB -0.126 29.364 29.700 -0.349 0.000 0.756 85 E HN 0.233 nan 8.360 nan 0.000 0.477 86 L N 0.715 122.033 121.223 0.157 0.000 2.109 86 L HA 0.016 4.355 4.340 -0.002 0.000 0.207 86 L C 2.159 178.882 176.870 -0.246 0.000 1.086 86 L CA 1.592 56.441 54.840 0.015 0.000 0.760 86 L CB -0.831 41.226 42.059 -0.003 0.000 0.910 86 L HN 0.011 nan 8.230 nan 0.000 0.437 87 A N -0.425 122.333 122.820 -0.104 0.000 1.902 87 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 87 A C 2.091 179.590 177.584 -0.141 0.000 1.181 87 A CA 1.884 53.887 52.037 -0.056 0.000 0.623 87 A CB -0.746 18.300 19.000 0.078 0.000 0.818 87 A HN 0.546 nan 8.150 nan 0.000 0.443 88 N N 0.427 119.034 118.700 -0.155 0.000 2.104 88 N HA -0.127 4.612 4.740 -0.002 0.000 0.190 88 N C 1.871 177.056 175.510 -0.542 0.000 1.024 88 N CA 1.706 54.626 53.050 -0.217 0.000 0.853 88 N CB -0.604 37.843 38.487 -0.066 0.000 1.008 88 N HN 0.483 nan 8.380 nan 0.000 0.424 89 A N 0.517 122.844 122.820 -0.822 0.000 1.873 89 A HA -0.058 4.261 4.320 -0.002 0.000 0.215 89 A C 2.515 179.739 177.584 -0.601 0.000 1.186 89 A CA 1.280 52.640 52.037 -1.129 0.000 0.616 89 A CB -0.841 17.689 19.000 -0.784 0.000 0.823 89 A HN 0.100 nan 8.150 nan 0.000 0.442 90 V N 0.061 119.736 119.914 -0.398 0.000 2.332 90 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 90 V C 3.060 179.056 176.094 -0.164 0.000 1.055 90 V CA 1.902 64.060 62.300 -0.237 0.000 1.038 90 V CB -1.274 30.378 31.823 -0.284 0.000 0.651 90 V HN 0.630 nan 8.190 nan 0.000 0.450 91 A N 0.144 122.854 122.820 -0.183 0.000 1.892 91 A HA -0.342 3.977 4.320 -0.002 0.000 0.218 91 A C 2.253 179.747 177.584 -0.149 0.000 1.188 91 A CA 2.395 54.360 52.037 -0.120 0.000 0.631 91 A CB -0.609 18.330 19.000 -0.101 0.000 0.822 91 A HN 0.671 nan 8.150 nan 0.000 0.447 92 E N -1.735 118.287 120.200 -0.298 0.000 2.110 92 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 92 E C 1.326 177.768 176.600 -0.263 0.000 0.988 92 E CA 1.607 57.785 56.400 -0.371 0.000 0.804 92 E CB -0.192 29.138 29.700 -0.617 0.000 0.745 92 E HN 0.576 nan 8.360 nan 0.000 0.458 93 F N -1.341 118.575 119.950 -0.055 0.000 2.653 93 F HA 0.404 4.930 4.527 -0.002 0.000 0.288 93 F C 1.842 177.618 175.800 -0.040 0.000 1.121 93 F CA 0.496 58.469 58.000 -0.045 0.000 1.384 93 F CB 0.493 39.455 39.000 -0.064 0.000 1.115 93 F HN 0.192 nan 8.300 nan 0.000 0.599 94 G N 0.699 109.565 108.800 0.109 0.000 2.176 94 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.253 94 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.253 94 G C 0.313 175.253 174.900 0.066 0.000 0.979 94 G CA 0.432 45.572 45.100 0.067 0.000 0.641 94 G HN 0.413 nan 8.290 nan 0.000 0.530 95 K N -1.257 119.184 120.400 0.067 0.000 2.597 95 K HA 0.676 4.995 4.320 -0.002 0.000 0.282 95 K C -2.090 174.521 176.600 0.018 0.000 0.975 95 K CA -0.914 55.401 56.287 0.047 0.000 0.867 95 K CB 1.666 34.182 32.500 0.026 0.000 1.465 95 K HN 0.452 nan 8.250 nan 0.000 0.417 96 L N 2.328 123.558 121.223 0.012 0.000 2.476 96 L HA 0.463 4.802 4.340 -0.002 0.000 0.269 96 L C -0.826 176.033 176.870 -0.019 0.000 0.965 96 L CA 0.086 54.910 54.840 -0.028 0.000 0.845 96 L CB 1.833 43.856 42.059 -0.060 0.000 1.259 96 L HN 0.772 nan 8.230 nan 0.000 0.403 97 D N 2.870 123.240 120.400 -0.050 0.000 2.470 97 D HA 0.243 4.882 4.640 -0.002 0.000 0.238 97 D C -0.346 175.916 176.300 -0.064 0.000 1.054 97 D CA 0.834 54.801 54.000 -0.054 0.000 0.896 97 D CB 1.269 42.027 40.800 -0.070 0.000 1.118 97 D HN 0.254 nan 8.370 nan 0.000 0.497 98 V N 1.483 121.351 119.914 -0.076 0.000 2.760 98 V HA 0.371 4.490 4.120 -0.002 0.000 0.309 98 V C -0.415 175.628 176.094 -0.085 0.000 1.077 98 V CA -0.856 61.394 62.300 -0.083 0.000 0.910 98 V CB 2.945 34.709 31.823 -0.099 0.000 1.008 98 V HN -0.253 nan 8.190 nan 0.000 0.424 99 V N 4.421 124.290 119.914 -0.074 0.000 2.448 99 V HA 0.494 4.613 4.120 -0.002 0.000 0.295 99 V C -0.378 175.672 176.094 -0.074 0.000 1.025 99 V CA -0.596 61.659 62.300 -0.075 0.000 0.859 99 V CB 1.996 33.792 31.823 -0.045 0.000 0.988 99 V HN 0.623 nan 8.190 nan 0.000 0.431 100 V N 4.298 124.165 119.914 -0.078 0.000 2.266 100 V HA 0.477 4.596 4.120 -0.002 0.000 0.271 100 V C 0.702 176.773 176.094 -0.038 0.000 1.032 100 V CA -0.503 61.758 62.300 -0.065 0.000 0.806 100 V CB 1.275 33.065 31.823 -0.055 0.000 1.052 100 V HN 0.946 nan 8.190 nan 0.000 0.449 101 A N 3.439 126.238 122.820 -0.035 0.000 2.990 101 A HA 0.268 4.587 4.320 -0.002 0.000 0.282 101 A C 1.066 178.642 177.584 -0.013 0.000 1.688 101 A CA 0.056 52.077 52.037 -0.027 0.000 1.391 101 A CB -0.666 18.315 19.000 -0.032 0.000 1.112 101 A HN 0.867 nan 8.150 nan 0.000 0.588 102 N N 1.730 120.436 118.700 0.010 0.000 2.368 102 N HA 0.185 4.924 4.740 -0.002 0.000 0.178 102 N C 0.812 176.338 175.510 0.028 0.000 1.076 102 N CA 0.646 53.719 53.050 0.038 0.000 0.889 102 N CB 0.055 38.599 38.487 0.095 0.000 1.040 102 N HN 0.530 nan 8.380 nan 0.000 0.463 103 A N -0.159 122.671 122.820 0.017 0.000 2.540 103 A HA 0.518 4.837 4.320 -0.002 0.000 0.239 103 A C 0.619 178.214 177.584 0.018 0.000 1.061 103 A CA 0.679 52.727 52.037 0.017 0.000 0.758 103 A CB -0.422 18.585 19.000 0.011 0.000 0.991 103 A HN 0.473 nan 8.150 nan 0.000 0.502 104 G N 0.261 109.087 108.800 0.043 0.000 2.523 104 G HA2 0.578 4.537 3.960 -0.002 0.000 0.291 104 G HA3 0.578 4.537 3.960 -0.002 0.000 0.291 104 G C -0.872 174.100 174.900 0.120 0.000 1.450 104 G CA -0.120 45.024 45.100 0.074 0.000 0.790 104 G HN 1.547 nan 8.290 nan 0.000 0.496 105 I N -2.986 117.677 120.570 0.155 0.000 3.042 105 I HA 0.830 4.999 4.170 -0.002 0.000 0.310 105 I C -0.811 175.473 176.117 0.278 0.000 1.117 105 I CA -1.239 60.159 61.300 0.164 0.000 1.003 105 I CB 2.483 40.494 38.000 0.017 0.000 1.228 105 I HN 0.618 nan 8.210 nan 0.000 0.443 106 C N 4.386 123.832 119.300 0.243 0.000 3.328 106 C HA 0.514 4.973 4.460 -0.002 0.000 0.230 106 C C -2.551 172.520 174.990 0.135 0.000 1.232 106 C CA -1.256 57.816 59.018 0.090 0.000 1.431 106 C CB 0.108 27.739 27.740 -0.180 0.000 1.818 106 C HN 0.636 nan 8.230 nan 0.000 0.484 107 P HA 0.214 nan 4.420 nan 0.000 0.225 107 P C -0.176 177.169 177.300 0.075 0.000 1.813 107 P CA 0.289 63.425 63.100 0.060 0.000 1.013 107 P CB -0.198 31.519 31.700 0.028 0.000 1.961 108 L N 1.016 122.293 121.223 0.090 0.000 2.453 108 L HA 0.710 5.049 4.340 -0.002 0.000 0.261 108 L C 1.035 177.969 176.870 0.106 0.000 1.179 108 L CA 0.177 55.066 54.840 0.082 0.000 0.813 108 L CB 0.300 42.398 42.059 0.065 0.000 1.110 108 L HN 0.390 nan 8.230 nan 0.000 0.466 109 G N 0.521 109.388 108.800 0.111 0.000 2.677 109 G HA2 0.212 4.171 3.960 -0.002 0.000 0.321 109 G HA3 0.212 4.171 3.960 -0.002 0.000 0.321 109 G C 0.046 175.029 174.900 0.139 0.000 1.449 109 G CA -0.267 44.943 45.100 0.183 0.000 1.064 109 G HN 0.816 nan 8.290 nan 0.000 0.627 110 A N 2.307 125.232 122.820 0.176 0.000 2.178 110 A HA 0.036 4.355 4.320 -0.002 0.000 0.218 110 A C 1.794 179.450 177.584 0.120 0.000 1.157 110 A CA 2.104 54.211 52.037 0.118 0.000 0.689 110 A CB -0.543 18.516 19.000 0.098 0.000 0.787 110 A HN 1.544 nan 8.150 nan 0.000 0.465 111 H N -1.418 117.672 119.070 0.034 0.000 2.553 111 H HA 0.322 4.878 4.556 -0.002 0.000 0.265 111 H C 0.322 175.669 175.328 0.031 0.000 0.964 111 H CA -0.305 55.760 56.048 0.028 0.000 1.156 111 H CB -0.674 29.104 29.762 0.027 0.000 1.411 111 H HN 0.347 nan 8.280 nan 0.000 0.558 112 L N 3.314 124.255 121.223 -0.471 0.000 2.417 112 L HA 0.247 4.586 4.340 -0.002 0.000 0.268 112 L C -1.677 175.117 176.870 -0.127 0.000 1.158 112 L CA -1.879 52.742 54.840 -0.365 0.000 0.819 112 L CB 0.789 42.667 42.059 -0.302 0.000 1.112 112 L HN 0.136 nan 8.230 nan 0.000 0.458 113 P HA 0.100 nan 4.420 nan 0.000 0.279 113 P C 0.764 178.068 177.300 0.006 0.000 1.276 113 P CA -0.523 62.561 63.100 -0.027 0.000 0.801 113 P CB 0.934 32.625 31.700 -0.015 0.000 1.127 114 V N -0.759 119.162 119.914 0.011 0.000 2.688 114 V HA -0.230 3.889 4.120 -0.002 0.000 0.256 114 V C 2.758 178.922 176.094 0.116 0.000 1.084 114 V CA 1.826 64.149 62.300 0.039 0.000 1.103 114 V CB -1.431 30.381 31.823 -0.020 0.000 0.688 114 V HN 0.545 nan 8.190 nan 0.000 0.480 115 Q N 1.064 120.911 119.800 0.078 0.000 2.173 115 Q HA -0.256 4.083 4.340 -0.002 0.000 0.208 115 Q C 2.198 178.262 176.000 0.107 0.000 0.989 115 Q CA 2.355 58.211 55.803 0.087 0.000 0.872 115 Q CB -0.710 28.056 28.738 0.048 0.000 0.909 115 Q HN 0.640 nan 8.270 nan 0.000 0.420 116 A N -0.634 122.242 122.820 0.094 0.000 1.902 116 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 116 A C 2.004 179.686 177.584 0.162 0.000 1.181 116 A CA 1.419 53.513 52.037 0.094 0.000 0.623 116 A CB -1.062 17.970 19.000 0.054 0.000 0.818 116 A HN 0.552 nan 8.150 nan 0.000 0.443 117 F N 1.077 121.062 119.950 0.058 0.000 2.065 117 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 117 F C 2.556 178.435 175.800 0.132 0.000 1.112 117 F CA 1.762 59.815 58.000 0.088 0.000 1.212 117 F CB -0.504 38.518 39.000 0.036 0.000 0.975 117 F HN 0.259 nan 8.300 nan 0.000 0.476 118 A N -0.025 122.947 122.820 0.253 0.000 1.883 118 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 118 A C 1.949 179.601 177.584 0.114 0.000 1.186 118 A CA 2.083 54.222 52.037 0.170 0.000 0.624 118 A CB -1.115 17.997 19.000 0.188 0.000 0.822 118 A HN 0.496 nan 8.150 nan 0.000 0.444 119 D N 0.029 120.485 120.400 0.092 0.000 2.117 119 D HA -0.044 4.595 4.640 -0.002 0.000 0.197 119 D C 2.261 178.592 176.300 0.052 0.000 0.987 119 D CA 1.583 55.620 54.000 0.062 0.000 0.829 119 D CB -0.512 40.317 40.800 0.048 0.000 0.961 119 D HN 0.420 nan 8.370 nan 0.000 0.460 120 A N 0.292 123.148 122.820 0.059 0.000 1.877 120 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 120 A C 2.164 179.772 177.584 0.041 0.000 1.186 120 A CA 1.098 53.180 52.037 0.074 0.000 0.620 120 A CB -1.080 17.989 19.000 0.116 0.000 0.822 120 A HN 0.216 nan 8.150 nan 0.000 0.443 121 F N 1.094 120.934 119.950 -0.183 0.000 2.102 121 F HA -0.188 4.339 4.527 -0.002 0.000 0.298 121 F C 1.980 177.752 175.800 -0.047 0.000 1.105 121 F CA 2.133 60.037 58.000 -0.161 0.000 1.239 121 F CB -0.238 38.584 39.000 -0.297 0.000 0.991 121 F HN 0.245 nan 8.300 nan 0.000 0.474 122 D N -0.212 120.235 120.400 0.077 0.000 2.104 122 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 122 D C 2.478 178.721 176.300 -0.095 0.000 0.994 122 D CA 1.813 55.811 54.000 -0.003 0.000 0.830 122 D CB -0.593 40.233 40.800 0.043 0.000 0.959 122 D HN 0.212 nan 8.370 nan 0.000 0.452 123 V N 1.092 120.967 119.914 -0.064 0.000 2.346 123 V HA -0.153 3.966 4.120 -0.002 0.000 0.244 123 V C 1.662 177.688 176.094 -0.113 0.000 1.037 123 V CA 1.626 63.882 62.300 -0.074 0.000 1.029 123 V CB -0.298 31.506 31.823 -0.031 0.000 0.663 123 V HN 0.013 nan 8.190 nan 0.000 0.454 124 D N -1.301 119.028 120.400 -0.119 0.000 2.249 124 D HA -0.010 4.629 4.640 -0.002 0.000 0.205 124 D C 1.592 177.785 176.300 -0.179 0.000 0.962 124 D CA 0.852 54.773 54.000 -0.131 0.000 0.860 124 D CB 0.147 40.876 40.800 -0.119 0.000 0.955 124 D HN 0.436 nan 8.370 nan 0.000 0.505 125 F N 0.300 119.923 119.950 -0.545 0.000 2.482 125 F HA 0.066 4.592 4.527 -0.002 0.000 0.278 125 F C 2.016 177.473 175.800 -0.573 0.000 0.969 125 F CA 0.297 57.892 58.000 -0.675 0.000 1.223 125 F CB -0.480 37.818 39.000 -1.171 0.000 1.140 125 F HN -0.288 nan 8.300 nan 0.000 0.672 126 V N 0.827 120.358 119.914 -0.638 0.000 2.332 126 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 126 V C 2.708 178.540 176.094 -0.437 0.000 1.055 126 V CA 2.111 64.089 62.300 -0.537 0.000 1.038 126 V CB -1.766 29.906 31.823 -0.252 0.000 0.651 126 V HN 0.557 nan 8.190 nan 0.000 0.450 127 G N -0.482 108.134 108.800 -0.307 0.000 2.450 127 G HA2 -0.198 3.762 3.960 -0.002 0.000 0.220 127 G HA3 -0.198 3.762 3.960 -0.002 0.000 0.220 127 G C 1.632 176.388 174.900 -0.239 0.000 1.130 127 G CA 1.205 46.178 45.100 -0.213 0.000 0.760 127 G HN 0.405 nan 8.290 nan 0.000 0.557 128 V N 1.511 121.225 119.914 -0.333 0.000 2.307 128 V HA -0.123 3.996 4.120 -0.002 0.000 0.245 128 V C 2.796 178.648 176.094 -0.403 0.000 1.045 128 V CA 1.103 63.220 62.300 -0.306 0.000 1.024 128 V CB -0.316 31.341 31.823 -0.277 0.000 0.651 128 V HN 0.254 nan 8.190 nan 0.000 0.449 129 I N 0.938 121.064 120.570 -0.739 0.000 2.151 129 I HA -0.235 3.934 4.170 -0.002 0.000 0.243 129 I C 2.307 178.084 176.117 -0.567 0.000 1.080 129 I CA 1.658 62.426 61.300 -0.888 0.000 1.339 129 I CB -1.831 35.498 38.000 -1.120 0.000 1.039 129 I HN 0.368 nan 8.210 nan 0.000 0.409 130 N N 0.593 119.066 118.700 -0.378 0.000 2.149 130 N HA -0.142 4.598 4.740 -0.002 0.000 0.188 130 N C 1.860 177.333 175.510 -0.062 0.000 1.019 130 N CA 1.836 54.782 53.050 -0.173 0.000 0.857 130 N CB -0.622 37.789 38.487 -0.127 0.000 0.997 130 N HN 0.394 nan 8.380 nan 0.000 0.426 131 T N 0.721 115.229 114.554 -0.076 0.000 2.701 131 T HA -0.027 4.322 4.350 -0.002 0.000 0.263 131 T C 2.174 176.895 174.700 0.035 0.000 1.040 131 T CA 1.016 63.114 62.100 -0.004 0.000 1.147 131 T CB -0.361 68.492 68.868 -0.025 0.000 0.865 131 T HN -0.036 nan 8.240 nan 0.000 0.426 132 V N 1.339 121.276 119.914 0.038 0.000 2.261 132 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 132 V C 2.275 178.502 176.094 0.221 0.000 1.047 132 V CA 1.709 64.090 62.300 0.136 0.000 1.015 132 V CB -0.880 31.077 31.823 0.224 0.000 0.642 132 V HN 0.657 nan 8.190 nan 0.000 0.446 133 H N 0.118 119.207 119.070 0.031 0.000 2.352 133 H HA -0.157 4.398 4.556 -0.000 0.000 0.299 133 H C 2.339 177.694 175.328 0.044 0.000 1.097 133 H CA 1.146 57.212 56.048 0.030 0.000 1.311 133 H CB -0.048 29.715 29.762 0.002 0.000 1.377 133 H HN 0.485 nan 8.280 nan 0.000 0.504 134 A N 0.985 123.912 122.820 0.178 0.000 1.972 134 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 134 A C 2.495 180.212 177.584 0.223 0.000 1.169 134 A CA 1.348 53.485 52.037 0.168 0.000 0.635 134 A CB -0.473 18.617 19.000 0.150 0.000 0.810 134 A HN 0.468 nan 8.150 nan 0.000 0.446 135 A N -0.603 122.328 122.820 0.186 0.000 1.984 135 A HA 0.248 4.567 4.320 -0.002 0.000 0.214 135 A C 2.008 179.719 177.584 0.213 0.000 1.173 135 A CA 0.669 52.832 52.037 0.211 0.000 0.673 135 A CB -0.424 18.634 19.000 0.095 0.000 0.830 135 A HN 0.406 nan 8.150 nan 0.000 0.453 136 L N -0.156 121.138 121.223 0.119 0.000 2.034 136 L HA -0.203 4.136 4.340 -0.002 0.000 0.217 136 L C -0.435 176.435 176.870 0.000 0.000 1.077 136 L CA 1.979 56.848 54.840 0.048 0.000 0.769 136 L CB -1.689 40.370 42.059 0.001 0.000 0.890 136 L HN 0.238 nan 8.230 nan 0.000 0.435 137 P HA -0.193 nan 4.420 nan 0.000 0.218 137 P C 0.967 178.107 177.300 -0.266 0.000 1.146 137 P CA 1.521 64.484 63.100 -0.229 0.000 0.813 137 P CB -0.058 31.400 31.700 -0.402 0.000 0.778 138 Y N -1.788 118.505 120.300 -0.012 0.000 2.523 138 Y HA 0.118 4.667 4.550 -0.001 0.000 0.279 138 Y C 1.234 177.122 175.900 -0.019 0.000 1.139 138 Y CA -0.195 57.896 58.100 -0.015 0.000 1.296 138 Y CB -0.280 38.171 38.460 -0.014 0.000 1.045 138 Y HN -0.148 nan 8.280 nan 0.000 0.538 139 L N 1.000 122.282 121.223 0.099 0.000 2.312 139 L HA 0.373 4.712 4.340 -0.002 0.000 0.281 139 L C 0.525 177.404 176.870 0.014 0.000 1.070 139 L CA -0.488 54.381 54.840 0.049 0.000 0.805 139 L CB 1.148 43.227 42.059 0.032 0.000 1.174 139 L HN 0.050 nan 8.230 nan 0.000 0.434 140 T N -1.337 113.220 114.554 0.005 0.000 2.883 140 T HA 0.293 4.642 4.350 -0.002 0.000 0.284 140 T C 0.090 174.780 174.700 -0.017 0.000 1.041 140 T CA -0.737 61.358 62.100 -0.007 0.000 1.007 140 T CB 1.650 70.515 68.868 -0.005 0.000 1.220 140 T HN 0.462 nan 8.240 nan 0.000 0.552 141 S N -0.355 115.333 115.700 -0.019 0.000 2.702 141 S HA 0.360 4.829 4.470 -0.002 0.000 0.314 141 S C 1.626 176.202 174.600 -0.039 0.000 1.244 141 S CA 1.277 59.462 58.200 -0.024 0.000 1.058 141 S CB -1.254 61.935 63.200 -0.019 0.000 0.783 141 S HN 2.323 nan 8.310 nan 0.000 0.503 142 G N 2.781 111.550 108.800 -0.053 0.000 2.194 142 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.236 142 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.236 142 G C 0.326 175.180 174.900 -0.076 0.000 0.987 142 G CA 0.043 45.096 45.100 -0.079 0.000 0.635 142 G HN 1.549 nan 8.290 nan 0.000 0.520 143 A N -0.148 122.639 122.820 -0.055 0.000 2.425 143 A HA 0.702 5.021 4.320 -0.002 0.000 0.242 143 A C 0.721 178.268 177.584 -0.061 0.000 1.077 143 A CA 1.232 53.237 52.037 -0.052 0.000 0.781 143 A CB 0.792 19.774 19.000 -0.029 0.000 1.020 143 A HN 1.648 nan 8.150 nan 0.000 0.494 144 S N 0.651 116.311 115.700 -0.066 0.000 2.594 144 S HA 0.621 5.090 4.470 -0.002 0.000 0.296 144 S C -0.827 173.736 174.600 -0.061 0.000 1.124 144 S CA -0.544 57.614 58.200 -0.071 0.000 1.011 144 S CB 0.194 63.336 63.200 -0.097 0.000 1.016 144 S HN 0.502 nan 8.310 nan 0.000 0.485 145 I N 5.337 125.878 120.570 -0.048 0.000 2.354 145 I HA 0.514 4.683 4.170 -0.002 0.000 0.292 145 I C -0.713 175.376 176.117 -0.047 0.000 0.989 145 I CA -0.625 60.651 61.300 -0.041 0.000 1.188 145 I CB 1.621 39.607 38.000 -0.023 0.000 1.342 145 I HN 0.540 nan 8.210 nan 0.000 0.457 146 I N 5.517 126.051 120.570 -0.059 0.000 2.447 146 I HA 0.336 4.505 4.170 -0.002 0.000 0.287 146 I C -0.096 175.982 176.117 -0.066 0.000 1.023 146 I CA -0.347 60.907 61.300 -0.076 0.000 1.083 146 I CB 2.173 40.100 38.000 -0.122 0.000 1.245 146 I HN 0.556 nan 8.210 nan 0.000 0.434 147 T N 0.549 115.067 114.554 -0.060 0.000 2.912 147 T HA 0.540 4.889 4.350 -0.002 0.000 0.288 147 T C -0.240 174.411 174.700 -0.081 0.000 1.030 147 T CA -0.727 61.344 62.100 -0.048 0.000 1.020 147 T CB 1.794 70.657 68.868 -0.009 0.000 1.056 147 T HN 0.372 nan 8.240 nan 0.000 0.480 148 T N 2.272 116.789 114.554 -0.061 0.000 2.743 148 T HA 0.620 4.969 4.350 -0.002 0.000 0.292 148 T C 0.943 175.597 174.700 -0.078 0.000 0.972 148 T CA -0.487 61.576 62.100 -0.062 0.000 0.967 148 T CB 1.093 69.963 68.868 0.002 0.000 0.926 148 T HN 0.915 nan 8.240 nan 0.000 0.459 149 G N 1.487 110.200 108.800 -0.146 0.000 3.022 149 G HA2 0.666 4.625 3.960 -0.002 0.000 0.157 149 G HA3 0.666 4.625 3.960 -0.002 0.000 0.157 149 G C -0.392 174.571 174.900 0.105 0.000 1.468 149 G CA -0.497 44.562 45.100 -0.069 0.000 1.058 149 G HN 0.837 nan 8.290 nan 0.000 0.581 150 S N -2.526 113.392 115.700 0.363 0.000 2.596 150 S HA 0.182 4.651 4.470 -0.002 0.000 0.305 150 S C 0.495 175.241 174.600 0.242 0.000 1.086 150 S CA -0.201 58.160 58.200 0.268 0.000 0.909 150 S CB 1.166 64.484 63.200 0.197 0.000 1.106 150 S HN 0.513 nan 8.310 nan 0.000 0.450 151 V N 4.639 124.667 119.914 0.190 0.000 2.295 151 V HA -0.108 4.011 4.120 -0.002 0.000 0.246 151 V C 2.938 179.082 176.094 0.083 0.000 1.049 151 V CA 2.809 65.160 62.300 0.086 0.000 1.024 151 V CB -1.176 30.708 31.823 0.101 0.000 0.648 151 V HN 1.046 nan 8.190 nan 0.000 0.447 152 A N 0.189 123.094 122.820 0.142 0.000 1.917 152 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 152 A C 2.391 180.064 177.584 0.149 0.000 1.182 152 A CA 2.240 54.366 52.037 0.147 0.000 0.633 152 A CB -1.335 17.781 19.000 0.192 0.000 0.819 152 A HN 0.570 nan 8.150 nan 0.000 0.448 153 G N -0.058 108.844 108.800 0.170 0.000 2.480 153 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 153 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 153 G C 1.534 176.461 174.900 0.047 0.000 1.200 153 G CA 1.115 46.277 45.100 0.103 0.000 0.782 153 G HN 0.461 nan 8.290 nan 0.000 0.554 154 L N 0.140 121.353 121.223 -0.016 0.000 2.079 154 L HA -0.077 4.262 4.340 -0.002 0.000 0.210 154 L C 2.896 179.757 176.870 -0.016 0.000 1.081 154 L CA 0.747 55.548 54.840 -0.065 0.000 0.752 154 L CB -0.469 41.472 42.059 -0.196 0.000 0.896 154 L HN 0.231 nan 8.230 nan 0.000 0.433 155 I N 0.092 120.667 120.570 0.008 0.000 2.252 155 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 155 I C 2.848 178.985 176.117 0.033 0.000 1.102 155 I CA 1.046 62.358 61.300 0.020 0.000 1.385 155 I CB -0.489 37.528 38.000 0.029 0.000 1.064 155 I HN 0.187 nan 8.210 nan 0.000 0.414 156 A N 1.058 123.910 122.820 0.053 0.000 1.986 156 A HA -0.087 4.232 4.320 -0.002 0.000 0.220 156 A C 1.737 179.357 177.584 0.061 0.000 1.171 156 A CA 1.487 53.563 52.037 0.066 0.000 0.640 156 A CB -0.826 18.235 19.000 0.102 0.000 0.811 156 A HN 0.410 nan 8.150 nan 0.000 0.451 168 G N 1.752 110.594 108.800 0.070 0.000 2.752 168 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.234 168 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.234 168 G C -1.992 172.964 174.900 0.093 0.000 1.367 168 G CA -0.079 45.061 45.100 0.066 0.000 0.879 168 G HN 0.139 nan 8.290 nan 0.000 0.563 169 P HA -0.045 nan 4.420 nan 0.000 0.216 169 P C 2.025 179.484 177.300 0.265 0.000 1.150 169 P CA 2.465 65.662 63.100 0.161 0.000 0.837 169 P CB -0.322 31.441 31.700 0.106 0.000 0.786 170 G N -0.481 108.422 108.800 0.173 0.000 2.408 170 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.217 170 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.217 170 G C 1.789 176.809 174.900 0.199 0.000 1.150 170 G CA 0.833 46.035 45.100 0.170 0.000 0.776 170 G HN 0.353 nan 8.290 nan 0.000 0.542 171 G N 1.200 110.101 108.800 0.168 0.000 2.421 171 G HA2 0.033 3.992 3.960 -0.002 0.000 0.216 171 G HA3 0.033 3.992 3.960 -0.002 0.000 0.216 171 G C 2.066 177.119 174.900 0.255 0.000 1.171 171 G CA 1.575 46.780 45.100 0.174 0.000 0.775 171 G HN 0.609 nan 8.290 nan 0.000 0.543 172 A N 0.877 123.852 122.820 0.260 0.000 1.877 172 A HA 0.133 4.452 4.320 -0.002 0.000 0.216 172 A C 2.720 180.546 177.584 0.403 0.000 1.186 172 A CA 2.197 54.422 52.037 0.313 0.000 0.620 172 A CB -1.128 18.048 19.000 0.292 0.000 0.822 172 A HN 0.553 nan 8.150 nan 0.000 0.443 173 G N -1.940 107.095 108.800 0.393 0.000 2.422 173 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 173 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 173 G C 1.527 176.501 174.900 0.124 0.000 1.146 173 G CA 1.210 46.294 45.100 -0.027 0.000 0.769 173 G HN 0.583 nan 8.290 nan 0.000 0.547 174 Y N 2.085 122.437 120.300 0.085 0.000 2.070 174 Y HA -0.205 4.345 4.550 -0.001 0.000 0.280 174 Y C 3.165 179.127 175.900 0.103 0.000 1.148 174 Y CA 2.236 60.388 58.100 0.086 0.000 1.125 174 Y CB -0.343 38.174 38.460 0.094 0.000 0.975 174 Y HN 0.227 nan 8.280 nan 0.000 0.492 175 S N -0.591 115.280 115.700 0.285 0.000 2.359 175 S HA -0.267 4.202 4.470 -0.002 0.000 0.224 175 S C 1.738 176.408 174.600 0.115 0.000 1.035 175 S CA 1.616 59.926 58.200 0.183 0.000 1.018 175 S CB -0.901 62.438 63.200 0.232 0.000 0.876 175 S HN 0.689 nan 8.310 nan 0.000 0.448 176 Y N 2.291 122.633 120.300 0.070 0.000 2.200 176 Y HA -0.006 4.543 4.550 -0.001 0.000 0.290 176 Y C 2.375 178.289 175.900 0.025 0.000 1.137 176 Y CA 0.751 58.887 58.100 0.060 0.000 1.163 176 Y CB -0.903 37.626 38.460 0.115 0.000 0.988 176 Y HN 0.191 nan 8.280 nan 0.000 0.518 177 A N 0.842 123.622 122.820 -0.067 0.000 1.883 177 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 177 A C 2.219 179.623 177.584 -0.301 0.000 1.186 177 A CA 1.983 53.870 52.037 -0.251 0.000 0.624 177 A CB -0.505 18.390 19.000 -0.175 0.000 0.822 177 A HN 0.351 nan 8.150 nan 0.000 0.444 178 K N -0.080 120.165 120.400 -0.258 0.000 2.097 178 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 178 K C 2.086 178.639 176.600 -0.079 0.000 1.049 178 K CA 1.691 57.871 56.287 -0.179 0.000 0.933 178 K CB -0.550 31.810 32.500 -0.232 0.000 0.717 178 K HN 0.739 nan 8.250 nan 0.000 0.442 179 Q N 0.538 120.269 119.800 -0.115 0.000 2.124 179 Q HA -0.043 4.296 4.340 -0.002 0.000 0.202 179 Q C 2.217 178.119 176.000 -0.163 0.000 0.977 179 Q CA 1.081 56.830 55.803 -0.089 0.000 0.850 179 Q CB -0.176 28.529 28.738 -0.055 0.000 0.901 179 Q HN 0.234 nan 8.270 nan 0.000 0.429 180 L N -0.238 120.740 121.223 -0.408 0.000 2.109 180 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 180 L C 2.291 179.080 176.870 -0.135 0.000 1.086 180 L CA 0.494 55.011 54.840 -0.538 0.000 0.760 180 L CB -0.503 40.713 42.059 -1.406 0.000 0.910 180 L HN 0.110 nan 8.230 nan 0.000 0.437 181 V N 0.296 120.215 119.914 0.007 0.000 2.324 181 V HA -0.363 3.756 4.120 -0.002 0.000 0.250 181 V C 2.411 178.616 176.094 0.186 0.000 1.060 181 V CA 2.268 64.700 62.300 0.219 0.000 1.042 181 V CB -0.522 31.357 31.823 0.094 0.000 0.650 181 V HN 0.581 nan 8.190 nan 0.000 0.450 182 D N 0.295 120.776 120.400 0.136 0.000 2.084 182 D HA -0.176 4.463 4.640 -0.002 0.000 0.194 182 D C 2.352 178.731 176.300 0.131 0.000 0.990 182 D CA 2.109 56.212 54.000 0.171 0.000 0.826 182 D CB 0.068 41.027 40.800 0.266 0.000 0.971 182 D HN 0.573 nan 8.370 nan 0.000 0.453 183 S N -0.697 115.064 115.700 0.103 0.000 2.383 183 S HA -0.208 4.261 4.470 -0.002 0.000 0.227 183 S C 2.253 176.940 174.600 0.143 0.000 1.026 183 S CA 0.807 59.063 58.200 0.095 0.000 0.981 183 S CB -1.070 62.165 63.200 0.059 0.000 0.818 183 S HN 0.458 nan 8.310 nan 0.000 0.472 184 Y N 3.090 123.451 120.300 0.101 0.000 2.181 184 Y HA -0.119 4.431 4.550 -0.001 0.000 0.288 184 Y C 2.489 178.450 175.900 0.101 0.000 1.146 184 Y CA 1.981 60.174 58.100 0.155 0.000 1.164 184 Y CB -1.105 37.545 38.460 0.316 0.000 0.982 184 Y HN 0.299 nan 8.280 nan 0.000 0.515 185 T N 0.888 115.450 114.554 0.014 0.000 2.720 185 T HA -0.195 4.154 4.350 -0.002 0.000 0.268 185 T C 1.760 176.390 174.700 -0.117 0.000 1.037 185 T CA 1.734 63.773 62.100 -0.101 0.000 1.144 185 T CB -0.479 68.392 68.868 0.006 0.000 0.864 185 T HN 0.180 nan 8.240 nan 0.000 0.444 186 L N 0.927 122.125 121.223 -0.041 0.000 2.093 186 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 186 L C 2.754 179.592 176.870 -0.054 0.000 1.085 186 L CA 1.414 56.239 54.840 -0.026 0.000 0.755 186 L CB -0.705 41.364 42.059 0.017 0.000 0.904 186 L HN 0.143 nan 8.230 nan 0.000 0.435 187 Q N -0.884 118.871 119.800 -0.075 0.000 2.061 187 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 187 Q C 2.339 178.251 176.000 -0.147 0.000 0.984 187 Q CA 1.404 57.158 55.803 -0.081 0.000 0.846 187 Q CB -0.676 28.040 28.738 -0.037 0.000 0.902 187 Q HN 0.329 nan 8.270 nan 0.000 0.421 188 L N 0.735 121.773 121.223 -0.308 0.000 2.046 188 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 188 L C 2.200 178.985 176.870 -0.142 0.000 1.077 188 L CA 1.992 56.660 54.840 -0.288 0.000 0.747 188 L CB -1.026 40.753 42.059 -0.467 0.000 0.896 188 L HN 0.153 nan 8.230 nan 0.000 0.432 189 A N -0.660 122.092 122.820 -0.114 0.000 1.883 189 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 189 A C 2.467 180.029 177.584 -0.036 0.000 1.186 189 A CA 2.092 54.096 52.037 -0.055 0.000 0.624 189 A CB -1.191 17.791 19.000 -0.031 0.000 0.822 189 A HN 0.534 nan 8.150 nan 0.000 0.444 190 A N -1.346 121.453 122.820 -0.036 0.000 1.883 190 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 190 A C 2.124 179.694 177.584 -0.022 0.000 1.186 190 A CA 1.754 53.779 52.037 -0.021 0.000 0.624 190 A CB -0.500 18.492 19.000 -0.013 0.000 0.822 190 A HN 0.502 nan 8.150 nan 0.000 0.444 191 Q N -0.514 119.265 119.800 -0.034 0.000 2.167 191 Q HA -0.008 4.331 4.340 -0.002 0.000 0.202 191 Q C 1.930 177.913 176.000 -0.027 0.000 0.970 191 Q CA 1.148 56.934 55.803 -0.029 0.000 0.855 191 Q CB -0.270 28.446 28.738 -0.036 0.000 0.911 191 Q HN 0.731 nan 8.270 nan 0.000 0.438 192 L N -0.617 120.587 121.223 -0.032 0.000 2.554 192 L HA 0.168 4.507 4.340 -0.002 0.000 0.225 192 L C 2.160 179.023 176.870 -0.012 0.000 1.104 192 L CA 0.286 55.111 54.840 -0.025 0.000 0.866 192 L CB -0.313 41.728 42.059 -0.031 0.000 1.047 192 L HN 0.004 nan 8.230 nan 0.000 0.468 193 A N 1.373 124.189 122.820 -0.007 0.000 1.940 193 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 193 A C -0.099 177.493 177.584 0.012 0.000 1.176 193 A CA 1.532 53.574 52.037 0.008 0.000 0.631 193 A CB -1.604 17.402 19.000 0.011 0.000 0.814 193 A HN 0.272 nan 8.150 nan 0.000 0.446 194 P HA -0.129 nan 4.420 nan 0.000 0.220 194 P C 0.983 178.286 177.300 0.005 0.000 1.148 194 P CA 1.082 64.185 63.100 0.005 0.000 0.803 194 P CB -0.055 31.645 31.700 -0.001 0.000 0.782 195 Q N -1.124 118.676 119.800 0.000 0.000 2.280 195 Q HA 0.152 4.491 4.340 -0.002 0.000 0.202 195 Q C 0.119 176.119 176.000 -0.000 0.000 0.903 195 Q CA -0.009 55.792 55.803 -0.003 0.000 0.948 195 Q CB -0.193 28.538 28.738 -0.011 0.000 1.058 195 Q HN 0.047 nan 8.270 nan 0.000 0.493 196 S N 0.443 116.150 115.700 0.012 0.000 3.581 196 S HA -0.185 4.284 4.470 -0.002 0.000 0.354 196 S C -0.035 174.557 174.600 -0.013 0.000 1.059 196 S CA 0.560 58.768 58.200 0.013 0.000 1.060 196 S CB -1.514 61.695 63.200 0.014 0.000 0.908 196 S HN 0.407 nan 8.310 nan 0.000 0.475 197 I N 1.940 122.502 120.570 -0.013 0.000 2.378 197 I HA 0.414 4.583 4.170 -0.002 0.000 0.291 197 I C 0.606 176.710 176.117 -0.021 0.000 0.992 197 I CA -0.741 60.545 61.300 -0.024 0.000 1.154 197 I CB 1.306 39.294 38.000 -0.021 0.000 1.315 197 I HN 0.247 nan 8.210 nan 0.000 0.448 198 R N 5.459 125.941 120.500 -0.030 0.000 2.720 198 R HA 0.938 5.277 4.340 -0.002 0.000 0.272 198 R C -1.195 175.089 176.300 -0.027 0.000 0.991 198 R CA -0.824 55.263 56.100 -0.022 0.000 1.010 198 R CB 1.958 32.245 30.300 -0.021 0.000 1.141 198 R HN 0.582 nan 8.270 nan 0.000 0.494 199 A N 2.365 125.173 122.820 -0.020 0.000 2.408 199 A HA 0.498 4.817 4.320 -0.002 0.000 0.295 199 A C -1.449 176.131 177.584 -0.006 0.000 1.040 199 A CA -0.973 51.047 52.037 -0.028 0.000 0.707 199 A CB 1.391 20.357 19.000 -0.057 0.000 1.235 199 A HN 0.866 nan 8.150 nan 0.000 0.418 200 N N 0.342 119.043 118.700 0.002 0.000 2.284 200 N HA 0.515 5.254 4.740 -0.002 0.000 0.289 200 N C -1.741 173.770 175.510 0.003 0.000 1.179 200 N CA -0.505 52.566 53.050 0.035 0.000 0.774 200 N CB 2.521 41.066 38.487 0.096 0.000 1.548 200 N HN 0.509 nan 8.380 nan 0.000 0.473 201 V N 1.968 121.883 119.914 0.002 0.000 2.448 201 V HA 0.532 4.651 4.120 -0.002 0.000 0.295 201 V C -0.603 175.413 176.094 -0.131 0.000 1.025 201 V CA -0.610 61.624 62.300 -0.110 0.000 0.859 201 V CB 0.949 32.665 31.823 -0.178 0.000 0.988 201 V HN 0.523 nan 8.190 nan 0.000 0.431 202 I N 7.185 127.647 120.570 -0.180 0.000 2.331 202 I HA 0.419 4.588 4.170 -0.002 0.000 0.292 202 I C -0.321 175.669 176.117 -0.212 0.000 0.998 202 I CA -0.421 60.800 61.300 -0.132 0.000 1.267 202 I CB 0.765 38.657 38.000 -0.180 0.000 1.386 202 I HN 0.570 nan 8.210 nan 0.000 0.476 203 H N 6.952 126.083 119.070 0.102 0.000 2.690 203 H HA 0.331 4.886 4.556 -0.002 0.000 0.280 203 H C -2.417 172.966 175.328 0.092 0.000 1.138 203 H CA -2.073 54.028 56.048 0.088 0.000 1.241 203 H CB 0.751 30.567 29.762 0.089 0.000 1.394 203 H HN 0.254 nan 8.280 nan 0.000 0.489 204 P HA 0.069 nan 4.420 nan 0.000 0.281 204 P C 0.719 178.106 177.300 0.146 0.000 1.249 204 P CA -0.352 62.831 63.100 0.137 0.000 0.810 204 P CB 1.186 32.946 31.700 0.101 0.000 1.008 205 T N 1.080 115.707 114.554 0.122 0.000 2.793 205 T HA 0.149 4.498 4.350 -0.002 0.000 0.299 205 T C 0.201 174.957 174.700 0.093 0.000 1.038 205 T CA -0.470 61.699 62.100 0.115 0.000 0.948 205 T CB -0.486 68.444 68.868 0.104 0.000 1.231 205 T HN 0.282 nan 8.240 nan 0.000 0.538 206 N N 0.839 119.586 118.700 0.078 0.000 1.916 206 N HA -0.016 4.723 4.740 -0.002 0.000 0.307 206 N C -0.915 174.591 175.510 -0.007 0.000 1.322 206 N CA 0.404 53.448 53.050 -0.009 0.000 0.808 206 N CB -0.306 38.137 38.487 -0.074 0.000 1.056 206 N HN 0.361 nan 8.380 nan 0.000 0.499 207 V N 1.756 121.625 119.914 -0.075 0.000 2.555 207 V HA 0.234 4.353 4.120 -0.002 0.000 0.302 207 V C 0.637 176.568 176.094 -0.271 0.000 1.038 207 V CA -1.119 61.122 62.300 -0.098 0.000 0.887 207 V CB 1.858 33.647 31.823 -0.057 0.000 0.991 207 V HN 0.552 nan 8.190 nan 0.000 0.434 208 N N 3.961 122.418 118.700 -0.405 0.000 2.814 208 N HA 0.106 4.845 4.740 -0.002 0.000 0.304 208 N C 0.035 175.328 175.510 -0.362 0.000 1.211 208 N CA 0.325 52.969 53.050 -0.677 0.000 1.158 208 N CB -0.216 37.731 38.487 -0.901 0.000 1.458 208 N HN 1.038 nan 8.380 nan 0.000 0.519 209 T N -2.311 112.069 114.554 -0.290 0.000 2.804 209 T HA 0.309 4.658 4.350 -0.002 0.000 0.290 209 T C 0.593 175.177 174.700 -0.193 0.000 1.099 209 T CA -0.778 61.205 62.100 -0.195 0.000 1.011 209 T CB 0.874 69.652 68.868 -0.150 0.000 1.291 209 T HN -0.064 nan 8.240 nan 0.000 0.523 210 D N -0.027 120.283 120.400 -0.150 0.000 2.265 210 D HA -0.090 4.549 4.640 -0.002 0.000 0.208 210 D C 1.689 177.769 176.300 -0.367 0.000 0.977 210 D CA 0.958 54.855 54.000 -0.172 0.000 0.871 210 D CB -0.169 40.591 40.800 -0.066 0.000 0.925 210 D HN 0.576 nan 8.370 nan 0.000 0.485 211 M N -0.139 119.254 119.600 -0.346 0.000 2.099 211 M HA -0.146 4.333 4.480 -0.002 0.000 0.262 211 M C 1.972 177.980 176.300 -0.486 0.000 1.067 211 M CA 1.097 56.076 55.300 -0.536 0.000 1.124 211 M CB 0.053 32.533 32.600 -0.200 0.000 1.353 211 M HN 0.010 nan 8.290 nan 0.000 0.410 212 L N 1.216 122.247 121.223 -0.320 0.000 2.056 212 L HA -0.071 4.268 4.340 -0.002 0.000 0.207 212 L C 0.585 177.351 176.870 -0.172 0.000 1.078 212 L CA 1.498 56.168 54.840 -0.283 0.000 0.749 212 L CB -0.450 41.377 42.059 -0.388 0.000 0.901 212 L HN 0.308 nan 8.230 nan 0.000 0.433 213 N N 0.865 119.467 118.700 -0.164 0.000 3.298 213 N HA 0.144 4.883 4.740 -0.002 0.000 0.292 213 N C -0.630 174.715 175.510 -0.275 0.000 1.271 213 N CA 0.384 53.445 53.050 0.017 0.000 1.184 213 N CB -0.012 38.519 38.487 0.073 0.000 1.452 213 N HN 0.363 nan 8.380 nan 0.000 0.534 214 S N -1.810 113.460 115.700 -0.716 0.000 2.564 214 S HA 0.658 5.127 4.470 -0.002 0.000 0.274 214 S C 0.921 174.893 174.600 -1.046 0.000 1.124 214 S CA -0.722 57.051 58.200 -0.712 0.000 0.869 214 S CB 1.984 64.776 63.200 -0.681 0.000 1.105 214 S HN 0.163 nan 8.310 nan 0.000 0.472 215 A N 1.576 124.084 122.820 -0.520 0.000 1.883 215 A HA 0.138 4.457 4.320 -0.002 0.000 0.217 215 A C -0.674 176.831 177.584 -0.132 0.000 1.186 215 A CA 1.750 53.628 52.037 -0.265 0.000 0.624 215 A CB -2.127 16.869 19.000 -0.006 0.000 0.822 215 A HN 0.704 nan 8.150 nan 0.000 0.444 216 P HA -0.137 nan 4.420 nan 0.000 0.217 216 P C 1.633 178.957 177.300 0.040 0.000 1.150 216 P CA 1.358 64.484 63.100 0.044 0.000 0.832 216 P CB -0.116 31.657 31.700 0.122 0.000 0.787 217 M N -1.773 117.793 119.600 -0.057 0.000 2.175 217 M HA -0.139 4.340 4.480 -0.002 0.000 0.264 217 M C 1.555 178.059 176.300 0.339 0.000 1.063 217 M CA 1.794 57.154 55.300 0.102 0.000 1.119 217 M CB -1.146 31.450 32.600 -0.007 0.000 1.377 217 M HN -0.157 nan 8.290 nan 0.000 0.415 218 Y N 0.060 120.471 120.300 0.185 0.000 2.165 218 Y HA -0.167 4.382 4.550 -0.002 0.000 0.286 218 Y C 2.420 178.406 175.900 0.143 0.000 1.155 218 Y CA 1.413 59.588 58.100 0.125 0.000 1.164 218 Y CB -1.278 37.201 38.460 0.033 0.000 0.978 218 Y HN 0.284 nan 8.280 nan 0.000 0.513 219 R N -0.269 120.389 120.500 0.263 0.000 2.148 219 R HA -0.177 4.162 4.340 -0.002 0.000 0.227 219 R C 2.179 178.576 176.300 0.163 0.000 1.103 219 R CA 1.211 57.415 56.100 0.174 0.000 0.983 219 R CB -0.254 30.119 30.300 0.122 0.000 0.874 219 R HN 0.272 nan 8.270 nan 0.000 0.451 220 Q N 0.295 120.213 119.800 0.197 0.000 2.079 220 Q HA -0.087 4.252 4.340 -0.002 0.000 0.200 220 Q C 1.273 177.322 176.000 0.081 0.000 0.974 220 Q CA 1.690 57.570 55.803 0.129 0.000 0.840 220 Q CB -0.111 28.707 28.738 0.133 0.000 0.898 220 Q HN 0.296 nan 8.270 nan 0.000 0.430 221 F N -0.404 119.628 119.950 0.136 0.000 2.615 221 F HA 0.189 4.715 4.527 -0.002 0.000 0.297 221 F C 0.711 176.548 175.800 0.061 0.000 1.124 221 F CA 0.337 58.413 58.000 0.127 0.000 1.451 221 F CB 0.607 39.721 39.000 0.189 0.000 1.103 221 F HN -0.143 nan 8.300 nan 0.000 0.569 222 R N 0.430 121.053 120.500 0.205 0.000 2.738 222 R HA 0.216 4.556 4.340 -0.002 0.000 0.280 222 R C -2.184 174.163 176.300 0.078 0.000 1.456 222 R CA -1.446 54.719 56.100 0.108 0.000 1.612 222 R CB -0.295 30.047 30.300 0.070 0.000 1.286 222 R HN 0.031 nan 8.270 nan 0.000 0.660 223 P HA -0.112 nan 4.420 nan 0.000 0.226 223 P C 0.537 177.857 177.300 0.034 0.000 1.153 223 P CA 0.883 64.010 63.100 0.045 0.000 0.777 223 P CB 0.346 32.065 31.700 0.031 0.000 0.794 224 D N -0.173 120.245 120.400 0.030 0.000 2.269 224 D HA -0.082 4.557 4.640 -0.002 0.000 0.208 224 D C 0.811 177.122 176.300 0.018 0.000 0.963 224 D CA 0.507 54.519 54.000 0.021 0.000 0.864 224 D CB -0.517 40.294 40.800 0.017 0.000 0.936 224 D HN 0.231 nan 8.370 nan 0.000 0.505 225 L N 0.212 121.449 121.223 0.023 0.000 2.325 225 L HA 0.384 4.723 4.340 -0.002 0.000 0.279 225 L C 1.968 178.852 176.870 0.024 0.000 1.054 225 L CA -0.192 54.659 54.840 0.018 0.000 0.804 225 L CB 1.593 43.660 42.059 0.013 0.000 1.200 225 L HN 0.004 nan 8.230 nan 0.000 0.436 226 E N 2.542 122.752 120.200 0.016 0.000 2.015 226 E HA 0.039 4.388 4.350 -0.002 0.000 0.191 226 E C 0.998 177.611 176.600 0.022 0.000 0.991 226 E CA 1.327 57.736 56.400 0.015 0.000 0.802 226 E CB -0.039 29.666 29.700 0.008 0.000 0.759 226 E HN 0.738 nan 8.360 nan 0.000 0.447 227 A N 1.714 124.547 122.820 0.021 0.000 3.064 227 A HA 0.547 4.866 4.320 -0.002 0.000 0.339 227 A C -2.512 175.091 177.584 0.032 0.000 1.078 227 A CA -1.071 50.986 52.037 0.032 0.000 0.869 227 A CB 0.235 19.249 19.000 0.023 0.000 1.067 227 A HN 0.282 nan 8.150 nan 0.000 0.480 228 P HA 0.214 nan 4.420 nan 0.000 0.271 228 P C 0.309 177.604 177.300 -0.009 0.000 1.216 228 P CA 0.313 63.421 63.100 0.013 0.000 0.776 228 P CB 1.246 32.970 31.700 0.040 0.000 0.881 229 S N 2.003 117.632 115.700 -0.118 0.000 2.707 229 S HA 0.314 4.783 4.470 -0.002 0.000 0.276 229 S C 1.362 175.622 174.600 -0.567 0.000 1.179 229 S CA -0.763 57.314 58.200 -0.206 0.000 0.992 229 S CB 1.458 64.569 63.200 -0.147 0.000 1.030 229 S HN 0.496 nan 8.310 nan 0.000 0.554 230 R N 0.117 120.181 120.500 -0.727 0.000 2.091 230 R HA -0.113 4.226 4.340 -0.002 0.000 0.238 230 R C 2.333 178.280 176.300 -0.589 0.000 1.136 230 R CA 1.526 57.013 56.100 -1.021 0.000 0.959 230 R CB -1.129 28.857 30.300 -0.524 0.000 0.856 230 R HN 0.836 nan 8.270 nan 0.000 0.437 231 A N 1.254 123.866 122.820 -0.346 0.000 1.940 231 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 231 A C 1.603 179.031 177.584 -0.260 0.000 1.176 231 A CA 1.918 53.809 52.037 -0.242 0.000 0.631 231 A CB -0.476 18.434 19.000 -0.149 0.000 0.814 231 A HN 0.419 nan 8.150 nan 0.000 0.446 232 D N 0.242 120.484 120.400 -0.263 0.000 2.097 232 D HA -0.081 4.558 4.640 -0.002 0.000 0.195 232 D C 2.242 178.374 176.300 -0.281 0.000 0.989 232 D CA 1.631 55.503 54.000 -0.212 0.000 0.827 232 D CB -0.582 40.128 40.800 -0.151 0.000 0.966 232 D HN 0.437 nan 8.370 nan 0.000 0.456 233 A N 0.920 123.476 122.820 -0.440 0.000 1.972 233 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 233 A C 2.147 179.134 177.584 -0.995 0.000 1.169 233 A CA 0.822 52.486 52.037 -0.623 0.000 0.635 233 A CB -0.646 17.920 19.000 -0.724 0.000 0.810 233 A HN 0.206 nan 8.150 nan 0.000 0.446 234 L N -0.332 120.391 121.223 -0.834 0.000 2.191 234 L HA -0.057 4.282 4.340 -0.002 0.000 0.212 234 L C 2.090 178.786 176.870 -0.291 0.000 1.103 234 L CA 1.383 55.871 54.840 -0.586 0.000 0.769 234 L CB -0.420 41.472 42.059 -0.279 0.000 0.908 234 L HN 0.412 nan 8.230 nan 0.000 0.438 235 L N -1.146 119.934 121.223 -0.237 0.000 2.217 235 L HA -0.082 4.258 4.340 -0.002 0.000 0.211 235 L C 2.354 179.194 176.870 -0.050 0.000 1.107 235 L CA 0.946 55.718 54.840 -0.113 0.000 0.783 235 L CB -0.603 41.401 42.059 -0.091 0.000 0.919 235 L HN 0.354 nan 8.230 nan 0.000 0.442 236 A N -1.211 121.574 122.820 -0.060 0.000 2.095 236 A HA -0.013 4.307 4.320 -0.002 0.000 0.212 236 A C 1.837 179.603 177.584 0.304 0.000 1.162 236 A CA 0.041 52.158 52.037 0.132 0.000 0.753 236 A CB -0.283 18.852 19.000 0.225 0.000 0.840 236 A HN 0.187 nan 8.150 nan 0.000 0.468 237 F N 0.932 120.872 119.950 -0.016 0.000 2.091 237 F HA -0.081 4.445 4.527 -0.001 0.000 0.299 237 F C -0.432 175.393 175.800 0.041 0.000 1.103 237 F CA 1.485 59.403 58.000 -0.136 0.000 1.228 237 F CB -1.940 36.925 39.000 -0.225 0.000 0.984 237 F HN 0.197 nan 8.300 nan 0.000 0.477 238 P HA -0.096 nan 4.420 nan 0.000 0.220 238 P C 1.555 178.929 177.300 0.123 0.000 1.148 238 P CA 1.945 65.106 63.100 0.103 0.000 0.803 238 P CB -0.257 31.468 31.700 0.041 0.000 0.782 239 A N -0.716 122.199 122.820 0.160 0.000 2.032 239 A HA -0.239 4.080 4.320 -0.002 0.000 0.221 239 A C 2.175 179.844 177.584 0.141 0.000 1.165 239 A CA 1.989 54.109 52.037 0.137 0.000 0.645 239 A CB -1.397 17.686 19.000 0.140 0.000 0.807 239 A HN 0.132 nan 8.150 nan 0.000 0.453 240 M N -0.947 118.776 119.600 0.205 0.000 2.229 240 M HA -0.024 4.456 4.480 -0.002 0.000 0.264 240 M C 0.403 176.773 176.300 0.117 0.000 1.063 240 M CA 1.147 56.553 55.300 0.178 0.000 1.114 240 M CB -0.226 32.534 32.600 0.265 0.000 1.387 240 M HN 0.375 nan 8.290 nan 0.000 0.420 241 Q N -1.414 118.446 119.800 0.100 0.000 2.222 241 Q HA 0.574 4.913 4.340 -0.002 0.000 0.252 241 Q C 0.690 176.720 176.000 0.051 0.000 0.926 241 Q CA 0.388 56.232 55.803 0.068 0.000 0.899 241 Q CB 1.276 30.044 28.738 0.051 0.000 1.250 241 Q HN 0.287 nan 8.270 nan 0.000 0.441 242 A N 2.034 124.878 122.820 0.040 0.000 1.943 242 A HA 0.118 4.437 4.320 -0.002 0.000 0.213 242 A C 0.461 178.058 177.584 0.022 0.000 1.181 242 A CA 0.614 52.669 52.037 0.030 0.000 0.653 242 A CB -0.021 18.994 19.000 0.026 0.000 0.833 242 A HN 0.727 nan 8.150 nan 0.000 0.451 243 M N 1.431 121.043 119.600 0.021 0.000 2.248 243 M HA 0.166 4.645 4.480 -0.002 0.000 0.337 243 M C -2.162 174.142 176.300 0.006 0.000 1.121 243 M CA -1.323 53.985 55.300 0.012 0.000 1.155 243 M CB 0.132 32.740 32.600 0.013 0.000 1.514 243 M HN 0.062 nan 8.290 nan 0.000 0.452 244 P HA 0.103 nan 4.420 nan 0.000 0.268 244 P C -0.803 176.476 177.300 -0.035 0.000 1.541 244 P CA 0.172 63.264 63.100 -0.013 0.000 1.093 244 P CB 0.135 31.828 31.700 -0.012 0.000 1.551 245 T N 3.621 118.145 114.554 -0.050 0.000 2.957 245 T HA 0.377 4.726 4.350 -0.002 0.000 0.336 245 T C -2.396 172.214 174.700 -0.149 0.000 1.462 245 T CA -1.389 60.643 62.100 -0.112 0.000 1.073 245 T CB 1.862 70.680 68.868 -0.085 0.000 1.319 245 T HN -0.042 nan 8.240 nan 0.000 0.485 246 P HA 0.178 nan 4.420 nan 0.000 0.231 246 P C -0.561 176.567 177.300 -0.286 0.000 1.168 246 P CA 0.728 63.646 63.100 -0.303 0.000 0.779 246 P CB -0.094 31.327 31.700 -0.465 0.000 0.844 247 Y N -3.329 116.948 120.300 -0.039 0.000 2.774 247 Y HA 0.462 5.011 4.550 -0.002 0.000 0.346 247 Y C -0.522 175.355 175.900 -0.039 0.000 1.222 247 Y CA -2.416 55.630 58.100 -0.091 0.000 1.088 247 Y CB 0.103 38.447 38.460 -0.192 0.000 1.354 247 Y HN -0.190 nan 8.280 nan 0.000 0.455 248 V N -1.255 118.785 119.914 0.209 0.000 3.262 248 V HA 0.747 4.866 4.120 -0.002 0.000 0.313 248 V C -0.233 175.949 176.094 0.147 0.000 1.070 248 V CA -0.753 61.638 62.300 0.151 0.000 1.049 248 V CB 1.621 33.499 31.823 0.090 0.000 1.157 248 V HN 0.784 nan 8.190 nan 0.000 0.454 249 E N 0.414 120.669 120.200 0.092 0.000 2.227 249 E HA 0.573 4.922 4.350 -0.002 0.000 0.268 249 E C 1.093 177.695 176.600 0.004 0.000 0.990 249 E CA -0.132 56.288 56.400 0.034 0.000 0.856 249 E CB 1.793 31.519 29.700 0.042 0.000 1.159 249 E HN 0.873 nan 8.360 nan 0.000 0.401 250 A N 1.679 124.478 122.820 -0.036 0.000 1.948 250 A HA -0.252 4.067 4.320 -0.002 0.000 0.220 250 A C 2.099 179.686 177.584 0.005 0.000 1.177 250 A CA 2.598 54.609 52.037 -0.043 0.000 0.636 250 A CB -0.830 18.106 19.000 -0.106 0.000 0.815 250 A HN 0.633 nan 8.150 nan 0.000 0.449 251 S N 0.237 115.942 115.700 0.009 0.000 2.402 251 S HA -0.245 4.224 4.470 -0.002 0.000 0.233 251 S C 1.453 176.077 174.600 0.041 0.000 1.030 251 S CA 1.551 59.769 58.200 0.029 0.000 1.003 251 S CB -0.652 62.561 63.200 0.021 0.000 0.813 251 S HN 0.606 nan 8.310 nan 0.000 0.477 252 D N 1.707 122.131 120.400 0.040 0.000 2.117 252 D HA -0.048 4.591 4.640 -0.002 0.000 0.197 252 D C 2.013 178.330 176.300 0.029 0.000 0.987 252 D CA 1.221 55.244 54.000 0.039 0.000 0.829 252 D CB -0.184 40.645 40.800 0.049 0.000 0.961 252 D HN 0.390 nan 8.370 nan 0.000 0.460 253 I N 1.169 121.772 120.570 0.055 0.000 2.252 253 I HA -0.150 4.019 4.170 -0.002 0.000 0.245 253 I C 2.422 178.572 176.117 0.056 0.000 1.102 253 I CA 0.800 62.140 61.300 0.066 0.000 1.385 253 I CB -1.400 36.702 38.000 0.170 0.000 1.064 253 I HN -0.147 nan 8.210 nan 0.000 0.414 254 S N 1.421 117.228 115.700 0.178 0.000 2.399 254 S HA -0.134 4.335 4.470 -0.002 0.000 0.231 254 S C 1.774 176.374 174.600 -0.000 0.000 1.022 254 S CA 1.011 59.308 58.200 0.162 0.000 0.983 254 S CB -0.362 62.980 63.200 0.236 0.000 0.803 254 S HN 0.468 nan 8.310 nan 0.000 0.480 255 N N 1.877 120.578 118.700 0.002 0.000 2.149 255 N HA -0.038 4.701 4.740 -0.002 0.000 0.188 255 N C 1.819 177.298 175.510 -0.051 0.000 1.019 255 N CA 1.367 54.412 53.050 -0.007 0.000 0.857 255 N CB -0.461 38.034 38.487 0.013 0.000 0.997 255 N HN 0.461 nan 8.380 nan 0.000 0.426 256 A N 0.587 123.305 122.820 -0.170 0.000 1.929 256 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 256 A C 2.532 179.917 177.584 -0.333 0.000 1.176 256 A CA 0.807 52.598 52.037 -0.410 0.000 0.628 256 A CB -0.600 17.878 19.000 -0.870 0.000 0.816 256 A HN 0.079 nan 8.150 nan 0.000 0.444 257 V N -0.880 118.840 119.914 -0.324 0.000 2.287 257 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 257 V C 2.677 178.664 176.094 -0.179 0.000 1.053 257 V CA 2.063 64.166 62.300 -0.328 0.000 1.027 257 V CB -1.153 30.325 31.823 -0.575 0.000 0.646 257 V HN 0.771 nan 8.190 nan 0.000 0.447 258 C N -0.410 118.826 119.300 -0.107 0.000 2.413 258 C HA -0.232 4.227 4.460 -0.002 0.000 0.276 258 C C 2.610 177.598 174.990 -0.002 0.000 1.248 258 C CA 1.401 60.392 59.018 -0.046 0.000 1.742 258 C CB -1.211 26.526 27.740 -0.006 0.000 2.017 258 C HN 0.664 nan 8.230 nan 0.000 0.481 259 F N 1.111 121.009 119.950 -0.087 0.000 2.095 259 F HA -0.078 4.448 4.527 -0.000 0.000 0.298 259 F C 1.936 177.716 175.800 -0.035 0.000 1.104 259 F CA 1.876 59.856 58.000 -0.033 0.000 1.232 259 F CB -0.413 38.606 39.000 0.033 0.000 0.987 259 F HN 0.161 nan 8.300 nan 0.000 0.475 260 L N -0.328 120.863 121.223 -0.053 0.000 2.291 260 L HA -0.047 4.292 4.340 -0.002 0.000 0.214 260 L C 2.600 179.356 176.870 -0.190 0.000 1.120 260 L CA 0.778 55.531 54.840 -0.144 0.000 0.799 260 L CB -0.902 41.134 42.059 -0.037 0.000 0.925 260 L HN 0.262 nan 8.230 nan 0.000 0.446 261 A N -1.106 121.613 122.820 -0.169 0.000 2.016 261 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 261 A C 1.540 179.027 177.584 -0.162 0.000 1.162 261 A CA 0.493 52.440 52.037 -0.150 0.000 0.662 261 A CB -0.143 18.779 19.000 -0.129 0.000 0.812 261 A HN 0.288 nan 8.150 nan 0.000 0.450 262 S N -0.113 115.470 115.700 -0.195 0.000 2.584 262 S HA 0.204 4.673 4.470 -0.002 0.000 0.273 262 S C 0.375 174.837 174.600 -0.231 0.000 1.311 262 S CA -0.472 57.616 58.200 -0.188 0.000 1.034 262 S CB 0.463 63.559 63.200 -0.172 0.000 0.939 262 S HN 0.352 nan 8.310 nan 0.000 0.513 263 D N 2.728 123.019 120.400 -0.182 0.000 2.351 263 D HA -0.061 4.578 4.640 -0.002 0.000 0.216 263 D C 1.514 177.682 176.300 -0.219 0.000 0.968 263 D CA 0.832 54.717 54.000 -0.192 0.000 0.899 263 D CB -0.074 40.638 40.800 -0.147 0.000 0.907 263 D HN 0.716 nan 8.370 nan 0.000 0.514 264 E N 0.091 120.158 120.200 -0.222 0.000 2.171 264 E HA -0.138 4.211 4.350 -0.002 0.000 0.197 264 E C 1.214 177.612 176.600 -0.337 0.000 0.997 264 E CA 1.211 57.485 56.400 -0.211 0.000 0.810 264 E CB 0.032 29.627 29.700 -0.175 0.000 0.738 264 E HN 0.217 nan 8.360 nan 0.000 0.467 265 S N 0.234 115.606 115.700 -0.546 0.000 2.561 265 S HA 0.134 4.603 4.470 -0.002 0.000 0.245 265 S C 1.243 175.672 174.600 -0.285 0.000 1.001 265 S CA -0.616 57.255 58.200 -0.549 0.000 1.002 265 S CB 0.054 62.685 63.200 -0.948 0.000 0.805 265 S HN 0.237 nan 8.310 nan 0.000 0.458 266 R N -0.039 120.281 120.500 -0.301 0.000 2.170 266 R HA -0.140 4.199 4.340 -0.002 0.000 0.242 266 R C 0.333 176.393 176.300 -0.400 0.000 1.145 266 R CA 1.514 57.380 56.100 -0.390 0.000 0.984 266 R CB -0.763 29.213 30.300 -0.540 0.000 0.869 266 R HN 0.538 nan 8.270 nan 0.000 0.455 267 Y N 0.535 120.814 120.300 -0.036 0.000 2.636 267 Y HA 0.348 4.895 4.550 -0.005 0.000 0.260 267 Y C -0.093 175.812 175.900 0.009 0.000 1.177 267 Y CA -1.032 57.061 58.100 -0.011 0.000 1.209 267 Y CB 0.996 39.455 38.460 -0.001 0.000 1.166 267 Y HN -0.186 nan 8.280 nan 0.000 0.531 268 V N 0.798 120.781 119.914 0.115 0.000 2.348 268 V HA 0.499 4.618 4.120 -0.002 0.000 0.270 268 V C 0.195 176.342 176.094 0.090 0.000 1.037 268 V CA -0.125 62.251 62.300 0.127 0.000 0.872 268 V CB 1.208 33.143 31.823 0.186 0.000 1.002 268 V HN 0.244 nan 8.190 nan 0.000 0.464 269 T N 2.941 117.546 114.554 0.087 0.000 2.932 269 T HA 0.579 4.928 4.350 -0.002 0.000 0.318 269 T C 0.591 175.322 174.700 0.052 0.000 1.265 269 T CA 0.572 62.707 62.100 0.058 0.000 1.036 269 T CB 1.464 70.358 68.868 0.043 0.000 1.209 269 T HN 1.483 nan 8.240 nan 0.000 0.484 270 G N 1.971 110.795 108.800 0.039 0.000 2.179 270 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.257 270 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.257 270 G C -0.050 174.884 174.900 0.056 0.000 1.010 270 G CA 0.574 45.695 45.100 0.036 0.000 0.736 270 G HN 0.948 nan 8.290 nan 0.000 0.513 271 L N 0.165 121.436 121.223 0.080 0.000 2.305 271 L HA 0.603 4.942 4.340 -0.002 0.000 0.281 271 L C 0.537 177.486 176.870 0.132 0.000 1.085 271 L CA -0.338 54.559 54.840 0.095 0.000 0.813 271 L CB 1.033 43.160 42.059 0.114 0.000 1.157 271 L HN 0.259 nan 8.230 nan 0.000 0.436 272 Q N 5.591 125.470 119.800 0.132 0.000 2.566 272 Q HA 0.187 4.526 4.340 -0.002 0.000 0.221 272 Q C -1.011 175.137 176.000 0.248 0.000 1.195 272 Q CA 0.238 56.173 55.803 0.220 0.000 0.967 272 Q CB 0.275 29.142 28.738 0.215 0.000 1.337 272 Q HN 0.596 nan 8.270 nan 0.000 0.553 273 F N 3.207 123.213 119.950 0.093 0.000 2.462 273 F HA 0.178 4.704 4.527 -0.003 0.000 0.354 273 F C 0.037 175.890 175.800 0.087 0.000 1.192 273 F CA -0.788 57.251 58.000 0.065 0.000 1.173 273 F CB 0.259 39.280 39.000 0.036 0.000 1.402 273 F HN 0.149 nan 8.300 nan 0.000 0.595 274 K N 4.425 125.042 120.400 0.362 0.000 2.339 274 K HA 0.309 4.628 4.320 -0.002 0.000 0.286 274 K C -0.633 176.153 176.600 0.311 0.000 1.050 274 K CA -0.373 56.091 56.287 0.295 0.000 0.956 274 K CB 1.614 34.211 32.500 0.161 0.000 0.990 274 K HN 0.293 nan 8.250 nan 0.000 0.475 275 V N 4.568 124.631 119.914 0.248 0.000 2.235 275 V HA 0.045 4.164 4.120 -0.002 0.000 0.266 275 V C -0.130 176.044 176.094 0.133 0.000 1.055 275 V CA -0.381 62.028 62.300 0.181 0.000 0.844 275 V CB 0.433 32.332 31.823 0.127 0.000 1.097 275 V HN 0.889 nan 8.190 nan 0.000 0.453 276 D N 2.712 123.182 120.400 0.117 0.000 2.520 276 D HA 0.182 4.821 4.640 -0.002 0.000 0.223 276 D C 1.045 177.391 176.300 0.076 0.000 1.186 276 D CA 0.362 54.421 54.000 0.099 0.000 0.821 276 D CB 0.684 41.544 40.800 0.100 0.000 1.072 276 D HN 0.620 nan 8.370 nan 0.000 0.518 277 A N 0.320 123.180 122.820 0.066 0.000 2.799 277 A HA 0.089 4.408 4.320 -0.002 0.000 0.287 277 A C 1.725 179.335 177.584 0.043 0.000 1.484 277 A CA 1.490 53.557 52.037 0.049 0.000 0.813 277 A CB -2.258 16.769 19.000 0.046 0.000 1.009 277 A HN 1.541 nan 8.150 nan 0.000 0.545 278 G N -2.996 105.830 108.800 0.044 0.000 2.148 278 G HA2 0.061 4.020 3.960 -0.002 0.000 0.254 278 G HA3 0.061 4.020 3.960 -0.002 0.000 0.254 278 G C 1.475 176.398 174.900 0.039 0.000 0.981 278 G CA 1.289 46.410 45.100 0.035 0.000 0.670 278 G HN 2.326 nan 8.290 nan 0.000 0.528 279 A N -0.181 122.670 122.820 0.051 0.000 1.917 279 A HA 0.013 4.332 4.320 -0.002 0.000 0.219 279 A C 2.388 179.997 177.584 0.042 0.000 1.182 279 A CA 2.373 54.443 52.037 0.055 0.000 0.633 279 A CB -0.323 18.721 19.000 0.073 0.000 0.819 279 A HN 0.525 nan 8.150 nan 0.000 0.448 280 M N -0.419 119.202 119.600 0.035 0.000 2.557 280 M HA 0.082 4.561 4.480 -0.002 0.000 0.259 280 M C 1.574 177.883 176.300 0.015 0.000 1.086 280 M CA 0.762 56.074 55.300 0.019 0.000 1.096 280 M CB -1.125 31.480 32.600 0.008 0.000 1.424 280 M HN 0.390 nan 8.290 nan 0.000 0.488 281 L N -0.718 120.516 121.223 0.018 0.000 2.552 281 L HA -0.063 4.276 4.340 -0.002 0.000 0.227 281 L C 1.080 177.959 176.870 0.015 0.000 1.146 281 L CA 0.430 55.279 54.840 0.014 0.000 0.858 281 L CB -0.397 41.670 42.059 0.013 0.000 0.969 281 L HN 0.216 nan 8.230 nan 0.000 0.451 282 K N 0.000 120.412 120.400 0.020 0.000 2.780 282 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 282 K CA 0.000 56.299 56.287 0.020 0.000 0.838 282 K CB 0.000 32.517 32.500 0.028 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543