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 1ypy_1_A DATA FIRST_RESID 4 DATA SEQUENCE AASIQTTVNT LSERISSKLE QEANASAQTK cDIEIGNFYI RQNHGcNLTV DATA SEQUENCE KNMcSADADA QLDAVLSAAT ETYSGLTPEQ KAYVPAMFTA ALNIQTSVNT DATA SEQUENCE VVRDFENYVK QTcNSSAVVD NKLKIQNVII DEcYGAPGSP TNLEFINTGS DATA SEQUENCE SKGNcAIKAL MQLTTKATTQ IAPKQVAGTG VQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.585 177.584 0.002 0.000 1.274 4 A CA 0.000 52.062 52.037 0.041 0.000 0.836 4 A CB 0.000 19.016 19.000 0.027 0.000 0.831 5 A N -0.383 122.434 122.820 -0.005 0.000 1.972 5 A HA 0.075 4.392 4.320 -0.004 0.000 0.219 5 A C 2.338 179.908 177.584 -0.023 0.000 1.169 5 A CA 2.899 54.928 52.037 -0.013 0.000 0.635 5 A CB -0.913 18.081 19.000 -0.010 0.000 0.810 5 A HN 1.661 nan 8.150 nan 0.000 0.446 6 S N -0.461 115.215 115.700 -0.040 0.000 2.368 6 S HA -0.073 4.394 4.470 -0.004 0.000 0.224 6 S C 1.906 176.480 174.600 -0.043 0.000 1.029 6 S CA 1.208 59.377 58.200 -0.051 0.000 0.988 6 S CB -0.478 62.670 63.200 -0.087 0.000 0.838 6 S HN 0.500 nan 8.310 nan 0.000 0.462 7 I N 1.157 121.700 120.570 -0.045 0.000 2.179 7 I HA -0.186 3.981 4.170 -0.004 0.000 0.242 7 I C 2.798 178.910 176.117 -0.009 0.000 1.088 7 I CA 1.590 62.876 61.300 -0.025 0.000 1.357 7 I CB -0.499 37.493 38.000 -0.014 0.000 1.051 7 I HN 0.378 nan 8.210 nan 0.000 0.409 8 Q N 0.883 120.678 119.800 -0.007 0.000 2.096 8 Q HA -0.184 4.153 4.340 -0.004 0.000 0.204 8 Q C 2.105 178.104 176.000 -0.003 0.000 0.982 8 Q CA 2.522 58.323 55.803 -0.003 0.000 0.850 8 Q CB -0.406 28.329 28.738 -0.005 0.000 0.901 8 Q HN 0.383 nan 8.270 nan 0.000 0.422 9 T N -0.377 114.172 114.554 -0.008 0.000 2.746 9 T HA -0.127 4.221 4.350 -0.004 0.000 0.267 9 T C 1.706 176.402 174.700 -0.006 0.000 1.039 9 T CA 1.744 63.840 62.100 -0.007 0.000 1.142 9 T CB -0.557 68.304 68.868 -0.011 0.000 0.866 9 T HN 0.406 nan 8.240 nan 0.000 0.444 10 T N 2.266 116.815 114.554 -0.007 0.000 2.777 10 T HA -0.092 4.256 4.350 -0.004 0.000 0.266 10 T C 2.325 177.026 174.700 0.001 0.000 1.040 10 T CA 1.446 63.544 62.100 -0.003 0.000 1.141 10 T CB -0.530 68.337 68.868 -0.001 0.000 0.868 10 T HN 0.448 nan 8.240 nan 0.000 0.444 11 V N 1.134 121.049 119.914 0.002 0.000 2.515 11 V HA -0.107 4.010 4.120 -0.004 0.000 0.250 11 V C 2.077 178.173 176.094 0.004 0.000 1.058 11 V CA 1.469 63.772 62.300 0.004 0.000 1.064 11 V CB -0.744 31.086 31.823 0.012 0.000 0.675 11 V HN 0.272 nan 8.190 nan 0.000 0.461 12 N N 1.100 119.803 118.700 0.005 0.000 2.142 12 N HA -0.106 4.632 4.740 -0.004 0.000 0.186 12 N C 1.932 177.444 175.510 0.003 0.000 1.023 12 N CA 2.160 55.213 53.050 0.005 0.000 0.852 12 N CB -0.828 37.662 38.487 0.004 0.000 0.998 12 N HN 0.589 nan 8.380 nan 0.000 0.424 13 T N 1.827 116.382 114.554 0.001 0.000 2.746 13 T HA -0.097 4.250 4.350 -0.004 0.000 0.267 13 T C 1.988 176.689 174.700 0.002 0.000 1.039 13 T CA 0.627 62.728 62.100 0.001 0.000 1.142 13 T CB -0.359 68.509 68.868 -0.000 0.000 0.866 13 T HN 0.093 nan 8.240 nan 0.000 0.444 14 L N 1.097 122.320 121.223 0.001 0.000 2.046 14 L HA -0.023 4.315 4.340 -0.004 0.000 0.208 14 L C 2.600 179.465 176.870 -0.009 0.000 1.077 14 L CA 1.880 56.718 54.840 -0.003 0.000 0.747 14 L CB -0.973 41.080 42.059 -0.009 0.000 0.896 14 L HN 0.182 nan 8.230 nan 0.000 0.432 15 S N -1.029 114.666 115.700 -0.009 0.000 2.368 15 S HA -0.240 4.227 4.470 -0.004 0.000 0.225 15 S C 2.011 176.606 174.600 -0.008 0.000 1.030 15 S CA 1.449 59.642 58.200 -0.013 0.000 0.999 15 S CB -0.349 62.850 63.200 -0.003 0.000 0.844 15 S HN 0.638 nan 8.310 nan 0.000 0.459 16 E N 1.099 121.298 120.200 -0.002 0.000 2.072 16 E HA -0.053 4.294 4.350 -0.004 0.000 0.191 16 E C 2.267 178.867 176.600 0.001 0.000 0.985 16 E CA 1.160 57.560 56.400 0.001 0.000 0.801 16 E CB -0.126 29.576 29.700 0.003 0.000 0.750 16 E HN 0.270 nan 8.360 nan 0.000 0.452 17 R N 0.140 120.641 120.500 0.002 0.000 2.092 17 R HA -0.017 4.320 4.340 -0.004 0.000 0.231 17 R C 2.513 178.815 176.300 0.004 0.000 1.119 17 R CA 1.136 57.239 56.100 0.005 0.000 0.970 17 R CB -0.746 29.561 30.300 0.010 0.000 0.864 17 R HN 0.370 nan 8.270 nan 0.000 0.440 18 I N 0.478 121.045 120.570 -0.004 0.000 2.202 18 I HA -0.234 3.933 4.170 -0.004 0.000 0.242 18 I C 2.186 178.297 176.117 -0.011 0.000 1.091 18 I CA 1.183 62.477 61.300 -0.010 0.000 1.368 18 I CB -0.289 37.693 38.000 -0.030 0.000 1.058 18 I HN 0.030 nan 8.210 nan 0.000 0.410 19 S N 0.673 116.367 115.700 -0.011 0.000 2.348 19 S HA -0.199 4.269 4.470 -0.004 0.000 0.221 19 S C 2.220 176.819 174.600 -0.001 0.000 1.033 19 S CA 1.883 60.079 58.200 -0.007 0.000 1.010 19 S CB -0.416 62.782 63.200 -0.003 0.000 0.891 19 S HN 0.628 nan 8.310 nan 0.000 0.442 20 S N 1.717 117.418 115.700 0.001 0.000 2.382 20 S HA -0.103 4.364 4.470 -0.004 0.000 0.228 20 S C 1.745 176.348 174.600 0.004 0.000 1.027 20 S CA 1.438 59.640 58.200 0.003 0.000 0.991 20 S CB -0.352 62.850 63.200 0.004 0.000 0.823 20 S HN 0.310 nan 8.310 nan 0.000 0.469 21 K N 1.464 121.866 120.400 0.005 0.000 2.057 21 K HA 0.167 4.485 4.320 -0.004 0.000 0.206 21 K C 2.044 178.647 176.600 0.004 0.000 1.050 21 K CA 1.331 57.622 56.287 0.007 0.000 0.935 21 K CB -0.732 31.774 32.500 0.010 0.000 0.715 21 K HN 0.472 nan 8.250 nan 0.000 0.439 22 L N 0.315 121.539 121.223 0.001 0.000 2.083 22 L HA -0.133 4.204 4.340 -0.004 0.000 0.209 22 L C 2.532 179.403 176.870 0.001 0.000 1.083 22 L CA 1.641 56.481 54.840 -0.001 0.000 0.752 22 L CB -0.353 41.702 42.059 -0.005 0.000 0.899 22 L HN 0.385 nan 8.230 nan 0.000 0.433 23 E N -0.265 119.937 120.200 0.002 0.000 2.158 23 E HA -0.199 4.148 4.350 -0.004 0.000 0.191 23 E C 2.021 178.623 176.600 0.004 0.000 0.982 23 E CA 0.798 57.200 56.400 0.003 0.000 0.823 23 E CB 0.221 29.923 29.700 0.004 0.000 0.766 23 E HN 0.543 nan 8.360 nan 0.000 0.468 24 Q N -0.663 119.139 119.800 0.004 0.000 2.391 24 Q HA 0.052 4.389 4.340 -0.004 0.000 0.211 24 Q C 0.873 176.876 176.000 0.005 0.000 0.908 24 Q CA 0.547 56.352 55.803 0.004 0.000 0.920 24 Q CB 0.686 29.427 28.738 0.005 0.000 1.056 24 Q HN 0.209 nan 8.270 nan 0.000 0.523 25 E N -0.936 119.267 120.200 0.005 0.000 2.641 25 E HA 0.240 4.587 4.350 -0.004 0.000 0.224 25 E C 0.183 176.786 176.600 0.004 0.000 0.951 25 E CA 0.096 56.499 56.400 0.005 0.000 1.102 25 E CB 1.358 31.062 29.700 0.007 0.000 1.091 25 E HN 0.134 nan 8.360 nan 0.000 0.507 26 A N 1.227 124.049 122.820 0.003 0.000 2.624 26 A HA 0.168 4.485 4.320 -0.004 0.000 0.287 26 A C 0.060 177.645 177.584 0.001 0.000 1.087 26 A CA -0.434 51.603 52.037 0.001 0.000 0.964 26 A CB 0.039 19.040 19.000 0.000 0.000 1.231 26 A HN 0.109 nan 8.150 nan 0.000 0.551 27 N N -0.215 118.487 118.700 0.002 0.000 2.716 27 N HA -0.202 4.536 4.740 -0.004 0.000 0.250 27 N C 0.267 175.779 175.510 0.003 0.000 1.033 27 N CA 1.053 54.105 53.050 0.002 0.000 0.727 27 N CB -1.257 37.231 38.487 0.002 0.000 0.950 27 N HN 0.906 nan 8.380 nan 0.000 0.541 28 A N -0.032 122.789 122.820 0.003 0.000 2.288 28 A HA 0.867 5.184 4.320 -0.004 0.000 0.328 28 A C 0.479 178.065 177.584 0.005 0.000 1.123 28 A CA 0.272 52.311 52.037 0.004 0.000 0.861 28 A CB 1.600 20.602 19.000 0.003 0.000 1.272 28 A HN 0.674 nan 8.150 nan 0.000 0.490 29 S N -1.778 113.926 115.700 0.006 0.000 2.552 29 S HA 0.558 5.025 4.470 -0.004 0.000 0.272 29 S C 0.304 174.910 174.600 0.010 0.000 1.150 29 S CA 0.103 58.308 58.200 0.007 0.000 0.849 29 S CB 0.956 64.160 63.200 0.007 0.000 1.113 29 S HN 2.046 nan 8.310 nan 0.000 0.458 30 A N 0.684 123.510 122.820 0.011 0.000 2.125 30 A HA 0.017 4.335 4.320 -0.004 0.000 0.219 30 A C 1.719 179.311 177.584 0.013 0.000 1.156 30 A CA 1.537 53.582 52.037 0.014 0.000 0.671 30 A CB -0.739 18.270 19.000 0.014 0.000 0.794 30 A HN 0.769 nan 8.150 nan 0.000 0.459 31 Q N -0.661 119.146 119.800 0.011 0.000 2.384 31 Q HA 0.113 4.450 4.340 -0.004 0.000 0.207 31 Q C 0.223 176.228 176.000 0.009 0.000 0.904 31 Q CA 0.365 56.174 55.803 0.010 0.000 0.933 31 Q CB 0.130 28.873 28.738 0.008 0.000 1.077 31 Q HN 0.451 nan 8.270 nan 0.000 0.522 32 T N 1.937 116.496 114.554 0.009 0.000 2.916 32 T HA 0.084 4.432 4.350 -0.004 0.000 0.303 32 T C 0.006 174.712 174.700 0.009 0.000 1.025 32 T CA -0.028 62.077 62.100 0.008 0.000 1.142 32 T CB 0.490 69.362 68.868 0.007 0.000 0.947 32 T HN 0.052 nan 8.240 nan 0.000 0.544 33 K N 2.080 122.485 120.400 0.008 0.000 2.368 33 K HA 0.208 4.525 4.320 -0.004 0.000 0.282 33 K C -0.220 176.385 176.600 0.008 0.000 1.035 33 K CA -0.464 55.828 56.287 0.008 0.000 0.973 33 K CB 0.277 32.780 32.500 0.006 0.000 0.957 33 K HN 0.590 nan 8.250 nan 0.000 0.474 34 c N 2.545 121.151 118.600 0.010 0.000 2.463 34 c HA 0.045 4.613 4.570 -0.004 0.000 0.380 34 c C 1.818 175.912 174.090 0.007 0.000 1.264 34 c CA -0.526 55.809 56.329 0.011 0.000 2.161 34 c CB 0.638 43.157 42.510 0.014 0.000 2.515 34 c HN 0.904 nan 8.230 nan 0.000 0.565 35 D N 0.985 121.389 120.400 0.007 0.000 2.120 35 D HA 0.058 4.695 4.640 -0.004 0.000 0.202 35 D C 0.257 176.559 176.300 0.003 0.000 0.972 35 D CA 1.133 55.135 54.000 0.004 0.000 0.837 35 D CB 0.169 40.971 40.800 0.003 0.000 0.989 35 D HN 0.603 nan 8.370 nan 0.000 0.469 36 I N 1.232 121.805 120.570 0.005 0.000 2.441 36 I HA 0.275 4.443 4.170 -0.004 0.000 0.295 36 I C -0.030 176.088 176.117 0.001 0.000 0.994 36 I CA -0.803 60.497 61.300 0.001 0.000 1.144 36 I CB 1.849 39.849 38.000 0.002 0.000 1.314 36 I HN -0.093 nan 8.210 nan 0.000 0.445 37 E N 5.467 125.662 120.200 -0.008 0.000 2.221 37 E HA 0.474 4.821 4.350 -0.004 0.000 0.268 37 E C -0.781 175.795 176.600 -0.040 0.000 0.933 37 E CA -0.867 55.525 56.400 -0.012 0.000 0.809 37 E CB 2.685 32.381 29.700 -0.007 0.000 1.190 37 E HN 0.285 nan 8.360 nan 0.000 0.406 38 I N 2.270 122.805 120.570 -0.060 0.000 2.325 38 I HA 0.137 4.305 4.170 -0.004 0.000 0.291 38 I C 1.285 177.358 176.117 -0.074 0.000 1.019 38 I CA 0.214 61.436 61.300 -0.130 0.000 1.302 38 I CB 0.369 38.229 38.000 -0.234 0.000 1.401 38 I HN 0.611 nan 8.210 nan 0.000 0.485 39 G N 7.481 116.240 108.800 -0.069 0.000 2.586 39 G HA2 -0.024 3.933 3.960 -0.004 0.000 0.199 39 G HA3 -0.024 3.933 3.960 -0.004 0.000 0.199 39 G C 0.502 175.410 174.900 0.012 0.000 1.614 39 G CA -0.042 45.047 45.100 -0.020 0.000 0.921 39 G HN 0.571 nan 8.290 nan 0.000 0.428 40 N N 0.074 118.796 118.700 0.036 0.000 2.479 40 N HA 0.395 5.132 4.740 -0.004 0.000 0.285 40 N C -1.749 173.830 175.510 0.115 0.000 1.075 40 N CA -0.302 52.821 53.050 0.122 0.000 0.967 40 N CB 2.009 40.630 38.487 0.222 0.000 1.137 40 N HN 0.151 nan 8.380 nan 0.000 0.472 41 F N 4.419 124.355 119.950 -0.025 0.000 2.610 41 F HA 0.364 4.888 4.527 -0.005 0.000 0.355 41 F C -1.548 174.277 175.800 0.042 0.000 1.140 41 F CA -1.162 56.773 58.000 -0.108 0.000 1.037 41 F CB -0.072 38.849 39.000 -0.131 0.000 1.287 41 F HN 0.432 nan 8.300 nan 0.000 0.457 42 Y N 4.139 124.403 120.300 -0.059 0.000 2.655 42 Y HA 0.798 5.348 4.550 -0.001 0.000 0.336 42 Y C -1.844 173.973 175.900 -0.138 0.000 1.154 42 Y CA -2.220 55.753 58.100 -0.213 0.000 1.055 42 Y CB 1.156 39.548 38.460 -0.113 0.000 1.295 42 Y HN 0.266 nan 8.280 nan 0.000 0.465 43 I N 3.096 123.747 120.570 0.136 0.000 2.406 43 I HA 0.450 4.617 4.170 -0.004 0.000 0.290 43 I C 0.866 177.085 176.117 0.170 0.000 0.999 43 I CA -0.911 60.434 61.300 0.075 0.000 1.124 43 I CB 2.059 40.042 38.000 -0.029 0.000 1.289 43 I HN 0.741 nan 8.210 nan 0.000 0.441 44 R N 2.782 123.371 120.500 0.149 0.000 2.080 44 R HA -0.147 4.190 4.340 -0.004 0.000 0.236 44 R C 0.910 177.208 176.300 -0.004 0.000 1.137 44 R CA 1.265 57.434 56.100 0.115 0.000 0.943 44 R CB -0.028 30.323 30.300 0.085 0.000 0.846 44 R HN 0.572 nan 8.270 nan 0.000 0.431 45 Q N 1.773 121.525 119.800 -0.080 0.000 2.636 45 Q HA 0.078 4.415 4.340 -0.004 0.000 0.233 45 Q C -1.210 174.582 176.000 -0.345 0.000 1.143 45 Q CA -0.308 55.339 55.803 -0.260 0.000 0.969 45 Q CB 0.479 29.052 28.738 -0.275 0.000 1.185 45 Q HN 0.003 nan 8.270 nan 0.000 0.546 46 N N 2.285 120.859 118.700 -0.210 0.000 2.469 46 N HA 0.058 4.795 4.740 -0.004 0.000 0.239 46 N C -1.350 174.179 175.510 0.032 0.000 1.053 46 N CA -0.093 52.899 53.050 -0.097 0.000 0.937 46 N CB 0.419 38.883 38.487 -0.038 0.000 1.163 46 N HN 0.463 nan 8.380 nan 0.000 0.509 47 H N 2.296 121.377 119.070 0.019 0.000 2.328 47 H HA 0.377 4.930 4.556 -0.006 0.000 0.230 47 H C 0.919 176.200 175.328 -0.078 0.000 1.481 47 H CA -0.311 55.746 56.048 0.016 0.000 1.306 47 H CB 0.265 30.091 29.762 0.108 0.000 1.531 47 H HN 0.769 nan 8.280 nan 0.000 0.533 48 G N 0.568 109.371 108.800 0.006 0.000 2.145 48 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.145 48 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.145 48 G C -0.179 174.653 174.900 -0.115 0.000 1.017 48 G CA -0.272 44.756 45.100 -0.120 0.000 0.682 48 G HN 0.515 nan 8.290 nan 0.000 0.504 49 c N 1.099 119.659 118.600 -0.067 0.000 2.345 49 c HA 0.709 5.276 4.570 -0.004 0.000 0.323 49 c C -0.053 173.997 174.090 -0.067 0.000 1.276 49 c CA -1.251 55.039 56.329 -0.064 0.000 1.543 49 c CB 0.943 43.421 42.510 -0.053 0.000 2.211 49 c HN 0.461 nan 8.230 nan 0.000 0.493 50 N N 2.996 121.664 118.700 -0.052 0.000 2.425 50 N HA 0.631 5.368 4.740 -0.004 0.000 0.268 50 N C -0.909 174.580 175.510 -0.036 0.000 0.991 50 N CA -0.171 52.852 53.050 -0.045 0.000 0.931 50 N CB 1.116 39.588 38.487 -0.026 0.000 1.130 50 N HN 0.560 nan 8.380 nan 0.000 0.493 51 L N 1.168 122.348 121.223 -0.072 0.000 2.325 51 L HA 0.659 4.997 4.340 -0.004 0.000 0.278 51 L C 0.615 177.535 176.870 0.084 0.000 1.023 51 L CA -0.707 54.100 54.840 -0.054 0.000 0.811 51 L CB 1.806 43.587 42.059 -0.464 0.000 1.249 51 L HN 0.542 nan 8.230 nan 0.000 0.431 52 T N -0.969 113.732 114.554 0.244 0.000 2.864 52 T HA 0.734 5.081 4.350 -0.004 0.000 0.299 52 T C -0.895 173.999 174.700 0.323 0.000 1.166 52 T CA -0.748 61.489 62.100 0.228 0.000 1.007 52 T CB 2.073 71.025 68.868 0.139 0.000 1.219 52 T HN 0.186 nan 8.240 nan 0.000 0.506 53 V N 1.245 121.292 119.914 0.222 0.000 2.588 53 V HA 0.678 4.795 4.120 -0.004 0.000 0.304 53 V C -0.429 175.740 176.094 0.125 0.000 1.042 53 V CA -0.834 61.576 62.300 0.184 0.000 0.877 53 V CB 1.843 33.742 31.823 0.126 0.000 0.996 53 V HN 1.041 nan 8.190 nan 0.000 0.425 54 K N 3.611 124.079 120.400 0.114 0.000 2.450 54 K HA 0.452 4.769 4.320 -0.004 0.000 0.257 54 K C -0.729 175.909 176.600 0.064 0.000 0.953 54 K CA -0.643 55.688 56.287 0.073 0.000 0.844 54 K CB 0.978 33.511 32.500 0.054 0.000 1.103 54 K HN 0.639 nan 8.250 nan 0.000 0.429 55 N N 3.687 122.418 118.700 0.052 0.000 2.458 55 N HA 0.160 4.897 4.740 -0.004 0.000 0.270 55 N C -0.515 175.012 175.510 0.029 0.000 1.102 55 N CA -0.010 53.066 53.050 0.043 0.000 0.967 55 N CB 1.033 39.541 38.487 0.035 0.000 1.078 55 N HN 0.574 nan 8.380 nan 0.000 0.471 56 M N 3.349 122.963 119.600 0.024 0.000 3.600 56 M HA 0.282 4.760 4.480 -0.004 0.000 0.397 56 M C -1.541 174.765 176.300 0.011 0.000 1.860 56 M CA -0.417 54.891 55.300 0.013 0.000 0.514 56 M CB -0.018 32.586 32.600 0.006 0.000 1.473 56 M HN 0.319 nan 8.290 nan 0.000 0.485 57 c N 0.764 119.372 118.600 0.014 0.000 2.520 57 c HA 0.957 5.524 4.570 -0.004 0.000 0.376 57 c C 0.796 174.890 174.090 0.008 0.000 1.268 57 c CA -0.108 56.228 56.329 0.012 0.000 2.414 57 c CB 0.700 43.218 42.510 0.014 0.000 2.521 57 c HN 0.841 nan 8.230 nan 0.000 0.618 58 S N -0.069 115.634 115.700 0.006 0.000 2.672 58 S HA 0.699 5.166 4.470 -0.004 0.000 0.271 58 S C -0.108 174.494 174.600 0.003 0.000 1.171 58 S CA -0.001 58.201 58.200 0.004 0.000 0.817 58 S CB 1.137 64.338 63.200 0.002 0.000 1.150 58 S HN 0.997 nan 8.310 nan 0.000 0.478 59 A N -0.042 122.779 122.820 0.001 0.000 1.984 59 A HA 0.281 4.599 4.320 -0.004 0.000 0.214 59 A C 0.679 178.263 177.584 -0.001 0.000 1.173 59 A CA 0.820 52.857 52.037 0.000 0.000 0.673 59 A CB -0.472 18.528 19.000 0.000 0.000 0.830 59 A HN 0.780 nan 8.150 nan 0.000 0.453 60 D N 0.239 120.638 120.400 -0.002 0.000 2.396 60 D HA 0.520 5.158 4.640 -0.004 0.000 0.225 60 D C 1.098 177.395 176.300 -0.005 0.000 1.121 60 D CA 0.464 54.462 54.000 -0.004 0.000 0.853 60 D CB 1.501 42.298 40.800 -0.004 0.000 1.043 60 D HN 0.136 nan 8.370 nan 0.000 0.500 61 A N 4.308 127.124 122.820 -0.007 0.000 1.933 61 A HA -0.177 4.140 4.320 -0.004 0.000 0.218 61 A C 1.686 179.263 177.584 -0.013 0.000 1.175 61 A CA 1.173 53.205 52.037 -0.009 0.000 0.628 61 A CB -0.023 18.970 19.000 -0.011 0.000 0.814 61 A HN 0.582 nan 8.150 nan 0.000 0.444 62 D N 0.139 120.531 120.400 -0.013 0.000 2.144 62 D HA -0.064 4.573 4.640 -0.004 0.000 0.199 62 D C 2.206 178.499 176.300 -0.011 0.000 0.984 62 D CA 1.399 55.390 54.000 -0.015 0.000 0.834 62 D CB -0.279 40.513 40.800 -0.014 0.000 0.955 62 D HN 0.454 nan 8.370 nan 0.000 0.465 63 A N 0.998 123.813 122.820 -0.007 0.000 1.930 63 A HA -0.214 4.103 4.320 -0.004 0.000 0.217 63 A C 2.166 179.748 177.584 -0.003 0.000 1.175 63 A CA 1.235 53.270 52.037 -0.004 0.000 0.627 63 A CB -0.521 18.477 19.000 -0.002 0.000 0.815 63 A HN 0.186 nan 8.150 nan 0.000 0.443 64 Q N -1.064 118.732 119.800 -0.006 0.000 2.061 64 Q HA -0.174 4.163 4.340 -0.004 0.000 0.204 64 Q C 2.081 178.077 176.000 -0.007 0.000 0.984 64 Q CA 1.537 57.336 55.803 -0.007 0.000 0.846 64 Q CB -0.362 28.371 28.738 -0.008 0.000 0.902 64 Q HN 0.551 nan 8.270 nan 0.000 0.421 65 L N 1.306 122.522 121.223 -0.012 0.000 2.042 65 L HA -0.206 4.131 4.340 -0.004 0.000 0.210 65 L C 1.540 178.408 176.870 -0.004 0.000 1.076 65 L CA 1.884 56.715 54.840 -0.015 0.000 0.749 65 L CB -0.464 41.577 42.059 -0.030 0.000 0.893 65 L HN 0.175 nan 8.230 nan 0.000 0.432 66 D N -0.492 119.907 120.400 -0.002 0.000 2.144 66 D HA -0.128 4.509 4.640 -0.004 0.000 0.200 66 D C 2.109 178.420 176.300 0.019 0.000 0.978 66 D CA 1.384 55.389 54.000 0.008 0.000 0.833 66 D CB 0.071 40.874 40.800 0.005 0.000 0.961 66 D HN 0.502 nan 8.370 nan 0.000 0.470 67 A N 0.733 123.561 122.820 0.013 0.000 1.898 67 A HA -0.100 4.217 4.320 -0.004 0.000 0.216 67 A C 2.552 180.151 177.584 0.025 0.000 1.181 67 A CA 0.963 53.010 52.037 0.016 0.000 0.620 67 A CB -0.652 18.352 19.000 0.007 0.000 0.819 67 A HN 0.117 nan 8.150 nan 0.000 0.442 68 V N -0.001 119.927 119.914 0.024 0.000 2.307 68 V HA -0.233 3.885 4.120 -0.004 0.000 0.245 68 V C 2.550 178.699 176.094 0.093 0.000 1.045 68 V CA 1.839 64.162 62.300 0.039 0.000 1.024 68 V CB -0.743 31.094 31.823 0.023 0.000 0.651 68 V HN 0.555 nan 8.190 nan 0.000 0.449 69 L N -0.141 121.142 121.223 0.100 0.000 2.046 69 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 69 L C 2.773 179.727 176.870 0.140 0.000 1.077 69 L CA 1.931 56.868 54.840 0.161 0.000 0.747 69 L CB -0.507 41.607 42.059 0.092 0.000 0.896 69 L HN 0.428 nan 8.230 nan 0.000 0.432 70 S N -0.490 115.261 115.700 0.086 0.000 2.370 70 S HA -0.228 4.239 4.470 -0.004 0.000 0.226 70 S C 2.104 176.747 174.600 0.072 0.000 1.033 70 S CA 1.363 59.606 58.200 0.072 0.000 1.011 70 S CB -0.125 63.103 63.200 0.047 0.000 0.852 70 S HN 0.470 nan 8.310 nan 0.000 0.457 71 A N 1.362 124.219 122.820 0.062 0.000 1.908 71 A HA 0.144 4.462 4.320 -0.004 0.000 0.218 71 A C 2.489 180.108 177.584 0.059 0.000 1.181 71 A CA 2.011 54.077 52.037 0.048 0.000 0.627 71 A CB -1.436 17.582 19.000 0.031 0.000 0.818 71 A HN 0.793 nan 8.150 nan 0.000 0.445 72 A N -1.231 121.638 122.820 0.081 0.000 1.902 72 A HA -0.070 4.248 4.320 -0.004 0.000 0.217 72 A C 2.316 179.956 177.584 0.092 0.000 1.181 72 A CA 2.284 54.357 52.037 0.060 0.000 0.623 72 A CB -1.295 17.743 19.000 0.063 0.000 0.818 72 A HN 0.425 nan 8.150 nan 0.000 0.443 73 T N -0.218 114.414 114.554 0.131 0.000 2.652 73 T HA -0.171 4.177 4.350 -0.004 0.000 0.267 73 T C 1.832 176.614 174.700 0.138 0.000 1.039 73 T CA 1.739 63.929 62.100 0.149 0.000 1.153 73 T CB -0.284 68.663 68.868 0.132 0.000 0.863 73 T HN 0.629 nan 8.240 nan 0.000 0.428 74 E N 0.172 120.428 120.200 0.092 0.000 2.058 74 E HA -0.137 4.211 4.350 -0.004 0.000 0.194 74 E C 2.472 179.105 176.600 0.055 0.000 0.997 74 E CA 1.544 57.982 56.400 0.063 0.000 0.801 74 E CB -0.149 29.577 29.700 0.044 0.000 0.746 74 E HN 0.413 nan 8.360 nan 0.000 0.450 75 T N 0.177 114.767 114.554 0.061 0.000 2.708 75 T HA -0.202 4.145 4.350 -0.004 0.000 0.266 75 T C 1.569 176.304 174.700 0.059 0.000 1.037 75 T CA 1.380 63.508 62.100 0.046 0.000 1.146 75 T CB -0.471 68.422 68.868 0.041 0.000 0.865 75 T HN 0.280 nan 8.240 nan 0.000 0.435 76 Y N 2.245 122.537 120.300 -0.012 0.000 2.114 76 Y HA -0.169 4.378 4.550 -0.005 0.000 0.284 76 Y C 2.657 178.554 175.900 -0.005 0.000 1.143 76 Y CA 1.397 59.489 58.100 -0.012 0.000 1.135 76 Y CB -0.655 37.792 38.460 -0.020 0.000 0.980 76 Y HN 0.104 nan 8.280 nan 0.000 0.499 77 S N -0.145 115.539 115.700 -0.027 0.000 2.419 77 S HA -0.169 4.299 4.470 -0.004 0.000 0.235 77 S C 2.049 176.565 174.600 -0.139 0.000 1.019 77 S CA 1.125 59.263 58.200 -0.104 0.000 0.982 77 S CB -0.955 62.260 63.200 0.025 0.000 0.789 77 S HN 0.709 nan 8.310 nan 0.000 0.490 78 G N 0.697 109.441 108.800 -0.094 0.000 2.744 78 G HA2 0.182 4.139 3.960 -0.004 0.000 0.211 78 G HA3 0.182 4.139 3.960 -0.004 0.000 0.211 78 G C 0.407 175.247 174.900 -0.102 0.000 1.143 78 G CA -0.101 44.954 45.100 -0.076 0.000 0.788 78 G HN 0.335 nan 8.290 nan 0.000 0.534 79 L N 1.394 122.516 121.223 -0.169 0.000 2.464 79 L HA 0.294 4.632 4.340 -0.004 0.000 0.264 79 L C 1.311 178.094 176.870 -0.146 0.000 1.199 79 L CA -0.595 54.152 54.840 -0.155 0.000 0.818 79 L CB 0.702 42.639 42.059 -0.204 0.000 1.102 79 L HN 0.103 nan 8.230 nan 0.000 0.473 80 T N -1.959 112.543 114.554 -0.087 0.000 2.849 80 T HA 0.205 4.552 4.350 -0.004 0.000 0.284 80 T C -1.935 172.726 174.700 -0.064 0.000 1.004 80 T CA -1.638 60.424 62.100 -0.063 0.000 1.021 80 T CB 1.246 70.098 68.868 -0.027 0.000 1.013 80 T HN 0.340 nan 8.240 nan 0.000 0.527 81 P HA -0.114 nan 4.420 nan 0.000 0.216 81 P C 1.497 178.797 177.300 0.001 0.000 1.150 81 P CA 1.089 64.167 63.100 -0.037 0.000 0.843 81 P CB 0.085 31.770 31.700 -0.026 0.000 0.787 82 E N -0.155 120.060 120.200 0.026 0.000 2.058 82 E HA -0.260 4.088 4.350 -0.004 0.000 0.194 82 E C 1.992 178.700 176.600 0.180 0.000 0.997 82 E CA 1.245 57.694 56.400 0.083 0.000 0.801 82 E CB -0.255 29.497 29.700 0.087 0.000 0.746 82 E HN 0.291 nan 8.360 nan 0.000 0.450 83 Q N 0.145 120.018 119.800 0.122 0.000 2.079 83 Q HA -0.146 4.191 4.340 -0.004 0.000 0.200 83 Q C 2.194 178.301 176.000 0.178 0.000 0.974 83 Q CA 1.376 57.267 55.803 0.148 0.000 0.840 83 Q CB -0.019 28.737 28.738 0.029 0.000 0.898 83 Q HN 0.181 nan 8.270 nan 0.000 0.430 84 K N 0.498 120.934 120.400 0.060 0.000 2.147 84 K HA -0.108 4.209 4.320 -0.004 0.000 0.205 84 K C 2.041 178.731 176.600 0.150 0.000 1.049 84 K CA 1.009 57.343 56.287 0.078 0.000 0.936 84 K CB -0.163 32.285 32.500 -0.088 0.000 0.722 84 K HN 0.139 nan 8.250 nan 0.000 0.446 85 A N 0.426 123.298 122.820 0.086 0.000 2.076 85 A HA -0.171 4.147 4.320 -0.004 0.000 0.220 85 A C 1.538 179.076 177.584 -0.075 0.000 1.160 85 A CA 1.233 53.257 52.037 -0.021 0.000 0.653 85 A CB -0.565 18.367 19.000 -0.114 0.000 0.801 85 A HN 0.319 nan 8.150 nan 0.000 0.455 86 Y N -1.123 119.208 120.300 0.052 0.000 2.519 86 Y HA 0.005 4.552 4.550 -0.004 0.000 0.287 86 Y C 2.299 178.249 175.900 0.084 0.000 1.128 86 Y CA 0.770 58.904 58.100 0.056 0.000 1.282 86 Y CB 0.029 38.518 38.460 0.049 0.000 1.027 86 Y HN 0.114 nan 8.280 nan 0.000 0.551 87 V N 0.642 120.704 119.914 0.247 0.000 2.358 87 V HA -0.175 3.942 4.120 -0.004 0.000 0.246 87 V C -0.516 175.697 176.094 0.198 0.000 1.047 87 V CA 1.554 63.999 62.300 0.242 0.000 1.035 87 V CB -1.592 30.396 31.823 0.274 0.000 0.658 87 V HN 0.239 nan 8.190 nan 0.000 0.452 88 P HA -0.179 nan 4.420 nan 0.000 0.216 88 P C 1.697 179.064 177.300 0.112 0.000 1.150 88 P CA 2.045 65.162 63.100 0.028 0.000 0.843 88 P CB -0.128 31.555 31.700 -0.028 0.000 0.787 89 A N -1.244 121.632 122.820 0.095 0.000 1.972 89 A HA -0.193 4.124 4.320 -0.004 0.000 0.219 89 A C 2.121 179.770 177.584 0.109 0.000 1.169 89 A CA 1.725 53.813 52.037 0.085 0.000 0.635 89 A CB -1.356 17.684 19.000 0.068 0.000 0.810 89 A HN 0.131 nan 8.150 nan 0.000 0.446 90 M N -2.083 117.608 119.600 0.153 0.000 2.132 90 M HA -0.059 4.418 4.480 -0.004 0.000 0.263 90 M C 1.929 178.262 176.300 0.055 0.000 1.065 90 M CA 1.434 56.796 55.300 0.103 0.000 1.122 90 M CB -0.437 32.232 32.600 0.115 0.000 1.365 90 M HN 0.411 nan 8.290 nan 0.000 0.411 91 F N 0.120 120.042 119.950 -0.047 0.000 2.134 91 F HA -0.198 4.327 4.527 -0.004 0.000 0.299 91 F C 2.924 178.683 175.800 -0.068 0.000 1.097 91 F CA 1.775 59.730 58.000 -0.075 0.000 1.264 91 F CB -0.986 37.968 39.000 -0.078 0.000 1.001 91 F HN 0.134 nan 8.300 nan 0.000 0.479 92 T N -0.896 113.741 114.554 0.138 0.000 2.812 92 T HA -0.044 4.304 4.350 -0.004 0.000 0.264 92 T C 2.146 176.860 174.700 0.023 0.000 1.042 92 T CA 1.201 63.340 62.100 0.066 0.000 1.140 92 T CB -0.347 68.555 68.868 0.056 0.000 0.870 92 T HN 0.206 nan 8.240 nan 0.000 0.445 93 A N 0.362 123.194 122.820 0.020 0.000 1.968 93 A HA 0.441 4.758 4.320 -0.004 0.000 0.217 93 A C 2.476 180.049 177.584 -0.019 0.000 1.169 93 A CA 1.646 53.686 52.037 0.005 0.000 0.638 93 A CB -0.776 18.233 19.000 0.015 0.000 0.812 93 A HN 0.596 nan 8.150 nan 0.000 0.446 94 A N -1.053 121.735 122.820 -0.055 0.000 1.956 94 A HA 0.410 4.727 4.320 -0.004 0.000 0.212 94 A C 1.670 179.180 177.584 -0.123 0.000 1.188 94 A CA 0.912 52.897 52.037 -0.087 0.000 0.675 94 A CB -0.095 18.830 19.000 -0.124 0.000 0.845 94 A HN 0.390 nan 8.150 nan 0.000 0.455 95 L N -1.363 119.744 121.223 -0.192 0.000 2.858 95 L HA 0.236 4.573 4.340 -0.004 0.000 0.251 95 L C 0.545 177.329 176.870 -0.143 0.000 1.149 95 L CA 0.204 54.884 54.840 -0.267 0.000 0.955 95 L CB 0.088 41.762 42.059 -0.643 0.000 1.289 95 L HN 0.451 nan 8.230 nan 0.000 0.542 96 N N 1.636 120.302 118.700 -0.057 0.000 2.740 96 N HA -0.222 4.515 4.740 -0.004 0.000 0.248 96 N C -0.732 174.792 175.510 0.022 0.000 1.062 96 N CA 0.548 53.598 53.050 0.000 0.000 0.704 96 N CB -1.184 37.315 38.487 0.020 0.000 0.968 96 N HN 0.413 nan 8.380 nan 0.000 0.547 97 I N 0.684 121.277 120.570 0.038 0.000 2.406 97 I HA 0.241 4.409 4.170 -0.004 0.000 0.290 97 I C -0.116 176.065 176.117 0.107 0.000 0.999 97 I CA -0.832 60.526 61.300 0.097 0.000 1.124 97 I CB 1.669 39.768 38.000 0.165 0.000 1.289 97 I HN 0.033 nan 8.210 nan 0.000 0.441 98 Q N 4.324 124.162 119.800 0.063 0.000 2.368 98 Q HA 0.507 4.844 4.340 -0.004 0.000 0.256 98 Q C -0.304 175.694 176.000 -0.003 0.000 0.980 98 Q CA -0.109 55.714 55.803 0.033 0.000 0.887 98 Q CB 1.805 30.557 28.738 0.022 0.000 1.221 98 Q HN 0.622 nan 8.270 nan 0.000 0.458 99 T N 0.308 114.836 114.554 -0.043 0.000 2.838 99 T HA 0.828 5.175 4.350 -0.004 0.000 0.292 99 T C -0.951 173.682 174.700 -0.112 0.000 1.113 99 T CA -0.437 61.592 62.100 -0.118 0.000 1.008 99 T CB 1.133 69.833 68.868 -0.280 0.000 1.259 99 T HN 0.576 nan 8.240 nan 0.000 0.520 100 S N 0.125 115.755 115.700 -0.118 0.000 2.671 100 S HA 0.485 4.953 4.470 -0.004 0.000 0.299 100 S C 1.599 176.150 174.600 -0.081 0.000 1.116 100 S CA -0.038 58.115 58.200 -0.077 0.000 0.912 100 S CB 0.849 64.022 63.200 -0.046 0.000 1.130 100 S HN 1.201 nan 8.310 nan 0.000 0.501 101 V N -0.334 119.569 119.914 -0.019 0.000 2.469 101 V HA -0.143 3.974 4.120 -0.004 0.000 0.251 101 V C 1.627 177.772 176.094 0.086 0.000 1.064 101 V CA 1.931 64.272 62.300 0.067 0.000 1.066 101 V CB -1.270 30.601 31.823 0.080 0.000 0.667 101 V HN 0.835 nan 8.190 nan 0.000 0.461 102 N N 1.119 119.835 118.700 0.027 0.000 2.494 102 N HA -0.033 4.704 4.740 -0.004 0.000 0.182 102 N C 1.604 177.115 175.510 0.001 0.000 1.076 102 N CA 1.683 54.751 53.050 0.030 0.000 0.908 102 N CB 0.109 38.603 38.487 0.012 0.000 0.967 102 N HN 0.875 nan 8.380 nan 0.000 0.449 103 T N -3.664 110.858 114.554 -0.054 0.000 3.084 103 T HA 0.216 4.563 4.350 -0.004 0.000 0.270 103 T C 1.744 176.336 174.700 -0.180 0.000 1.008 103 T CA -0.187 61.863 62.100 -0.083 0.000 0.900 103 T CB -0.041 68.786 68.868 -0.068 0.000 1.084 103 T HN -0.250 nan 8.240 nan 0.000 0.538 104 V N 1.641 121.367 119.914 -0.313 0.000 2.282 104 V HA -0.198 3.919 4.120 -0.004 0.000 0.249 104 V C 2.724 178.572 176.094 -0.411 0.000 1.057 104 V CA 1.923 63.841 62.300 -0.637 0.000 1.032 104 V CB -0.717 30.462 31.823 -1.074 0.000 0.645 104 V HN 0.448 nan 8.190 nan 0.000 0.447 105 V N -0.109 119.653 119.914 -0.254 0.000 2.261 105 V HA -0.292 3.825 4.120 -0.004 0.000 0.246 105 V C 2.570 178.692 176.094 0.047 0.000 1.047 105 V CA 2.544 64.819 62.300 -0.042 0.000 1.015 105 V CB -0.805 31.045 31.823 0.046 0.000 0.642 105 V HN 0.507 nan 8.190 nan 0.000 0.446 106 R N 0.028 120.536 120.500 0.013 0.000 2.091 106 R HA -0.201 4.136 4.340 -0.004 0.000 0.238 106 R C 2.006 178.335 176.300 0.047 0.000 1.136 106 R CA 2.178 58.295 56.100 0.029 0.000 0.959 106 R CB -0.433 29.873 30.300 0.010 0.000 0.856 106 R HN 0.535 nan 8.270 nan 0.000 0.437 107 D N -0.235 120.181 120.400 0.026 0.000 2.178 107 D HA -0.159 4.478 4.640 -0.004 0.000 0.202 107 D C 1.538 177.974 176.300 0.227 0.000 0.974 107 D CA 0.859 54.904 54.000 0.075 0.000 0.841 107 D CB -0.291 40.504 40.800 -0.009 0.000 0.953 107 D HN 0.206 nan 8.370 nan 0.000 0.478 108 F N 1.947 121.967 119.950 0.117 0.000 2.163 108 F HA -0.057 4.467 4.527 -0.005 0.000 0.297 108 F C 2.072 177.984 175.800 0.186 0.000 1.094 108 F CA 1.146 59.304 58.000 0.263 0.000 1.290 108 F CB -0.070 39.087 39.000 0.262 0.000 1.017 108 F HN -0.126 nan 8.300 nan 0.000 0.483 109 E N -0.006 120.241 120.200 0.080 0.000 2.085 109 E HA -0.242 4.105 4.350 -0.004 0.000 0.194 109 E C 1.836 178.395 176.600 -0.069 0.000 0.994 109 E CA 1.395 57.772 56.400 -0.039 0.000 0.801 109 E CB -0.325 29.394 29.700 0.032 0.000 0.743 109 E HN 0.406 nan 8.360 nan 0.000 0.453 110 N N 0.308 119.009 118.700 0.002 0.000 2.188 110 N HA -0.172 4.566 4.740 -0.004 0.000 0.184 110 N C 1.639 177.144 175.510 -0.009 0.000 1.018 110 N CA 0.910 53.960 53.050 0.001 0.000 0.858 110 N CB -0.466 38.043 38.487 0.036 0.000 0.989 110 N HN 0.256 nan 8.380 nan 0.000 0.426 111 Y N 1.798 122.042 120.300 -0.093 0.000 2.181 111 Y HA -0.140 4.407 4.550 -0.005 0.000 0.288 111 Y C 2.169 177.956 175.900 -0.188 0.000 1.146 111 Y CA 1.134 59.172 58.100 -0.104 0.000 1.164 111 Y CB -0.371 38.056 38.460 -0.055 0.000 0.982 111 Y HN -0.197 nan 8.280 nan 0.000 0.515 112 V N 0.407 120.125 119.914 -0.326 0.000 2.343 112 V HA -0.292 3.825 4.120 -0.004 0.000 0.247 112 V C 2.108 178.030 176.094 -0.287 0.000 1.051 112 V CA 2.356 64.419 62.300 -0.394 0.000 1.036 112 V CB -0.572 30.982 31.823 -0.449 0.000 0.654 112 V HN 0.255 nan 8.190 nan 0.000 0.451 113 K N -0.207 120.068 120.400 -0.210 0.000 2.155 113 K HA -0.116 4.202 4.320 -0.004 0.000 0.203 113 K C 2.189 178.697 176.600 -0.153 0.000 1.052 113 K CA 1.017 57.216 56.287 -0.147 0.000 0.948 113 K CB -0.200 32.242 32.500 -0.096 0.000 0.728 113 K HN 0.474 nan 8.250 nan 0.000 0.448 114 Q N -0.831 118.859 119.800 -0.184 0.000 2.269 114 Q HA 0.023 4.361 4.340 -0.004 0.000 0.201 114 Q C 1.363 177.223 176.000 -0.234 0.000 0.946 114 Q CA 1.298 56.998 55.803 -0.172 0.000 0.877 114 Q CB 0.495 29.152 28.738 -0.134 0.000 0.963 114 Q HN 0.230 nan 8.270 nan 0.000 0.472 115 T N -1.292 113.034 114.554 -0.381 0.000 3.021 115 T HA -0.007 4.340 4.350 -0.004 0.000 0.245 115 T C 1.627 176.172 174.700 -0.259 0.000 1.028 115 T CA 0.506 62.364 62.100 -0.402 0.000 1.139 115 T CB -0.046 68.353 68.868 -0.782 0.000 0.884 115 T HN 0.269 nan 8.240 nan 0.000 0.457 116 c N 1.935 120.390 118.600 -0.242 0.000 2.618 116 c HA 0.266 4.833 4.570 -0.004 0.000 0.264 116 c C 0.839 174.863 174.090 -0.111 0.000 1.334 116 c CA -0.346 55.893 56.329 -0.150 0.000 1.731 116 c CB -1.551 40.877 42.510 -0.137 0.000 1.852 116 c HN 0.486 nan 8.230 nan 0.000 0.566 117 N N 0.650 119.281 118.700 -0.116 0.000 2.886 117 N HA 0.270 5.007 4.740 -0.004 0.000 0.285 117 N C -1.129 174.333 175.510 -0.080 0.000 1.706 117 N CA 0.183 53.183 53.050 -0.084 0.000 0.904 117 N CB 0.684 39.125 38.487 -0.077 0.000 1.224 117 N HN 0.071 nan 8.380 nan 0.000 0.488 118 S N -0.689 114.965 115.700 -0.076 0.000 2.616 118 S HA 0.127 4.594 4.470 -0.004 0.000 0.276 118 S C 0.570 175.138 174.600 -0.054 0.000 1.159 118 S CA -0.684 57.475 58.200 -0.067 0.000 1.000 118 S CB 1.279 64.427 63.200 -0.086 0.000 1.117 118 S HN 0.260 nan 8.310 nan 0.000 0.464 119 S N 2.018 117.693 115.700 -0.042 0.000 2.462 119 S HA -0.154 4.313 4.470 -0.004 0.000 0.243 119 S C 1.786 176.368 174.600 -0.030 0.000 1.003 119 S CA 1.166 59.347 58.200 -0.032 0.000 0.970 119 S CB -0.124 63.060 63.200 -0.026 0.000 0.762 119 S HN 0.875 nan 8.310 nan 0.000 0.510 120 A N 0.265 123.065 122.820 -0.033 0.000 2.250 120 A HA 0.296 4.613 4.320 -0.004 0.000 0.208 120 A C 1.427 178.993 177.584 -0.030 0.000 1.254 120 A CA 0.359 52.379 52.037 -0.028 0.000 0.858 120 A CB -0.244 18.739 19.000 -0.028 0.000 0.820 120 A HN 0.349 nan 8.150 nan 0.000 0.484 121 V N -1.597 118.296 119.914 -0.034 0.000 3.102 121 V HA -0.048 4.069 4.120 -0.004 0.000 0.225 121 V C 2.148 178.226 176.094 -0.027 0.000 1.301 121 V CA 1.037 63.317 62.300 -0.033 0.000 1.308 121 V CB 0.211 32.006 31.823 -0.047 0.000 1.129 121 V HN 0.414 nan 8.190 nan 0.000 0.502 122 V N -1.923 117.973 119.914 -0.029 0.000 3.306 122 V HA 0.019 4.137 4.120 -0.004 0.000 0.264 122 V C 1.522 177.605 176.094 -0.019 0.000 1.149 122 V CA 1.754 64.039 62.300 -0.024 0.000 1.143 122 V CB -0.577 31.230 31.823 -0.026 0.000 0.767 122 V HN 0.448 nan 8.190 nan 0.000 0.476 123 D N 0.724 121.113 120.400 -0.019 0.000 2.347 123 D HA 0.018 4.655 4.640 -0.004 0.000 0.213 123 D C 0.964 177.256 176.300 -0.013 0.000 0.985 123 D CA 0.383 54.374 54.000 -0.016 0.000 0.879 123 D CB -0.469 40.322 40.800 -0.016 0.000 0.919 123 D HN 0.501 nan 8.370 nan 0.000 0.526 124 N N 1.650 120.342 118.700 -0.014 0.000 2.412 124 N HA -0.108 4.629 4.740 -0.004 0.000 0.279 124 N C 0.793 176.296 175.510 -0.011 0.000 1.287 124 N CA 0.197 53.239 53.050 -0.013 0.000 0.948 124 N CB 0.755 39.234 38.487 -0.014 0.000 1.255 124 N HN -0.215 nan 8.380 nan 0.000 0.485 125 K N 3.189 123.584 120.400 -0.010 0.000 2.444 125 K HA 0.186 4.503 4.320 -0.004 0.000 0.193 125 K C -0.159 176.437 176.600 -0.008 0.000 1.024 125 K CA -0.087 56.195 56.287 -0.008 0.000 1.077 125 K CB -0.128 32.368 32.500 -0.007 0.000 0.833 125 K HN 0.451 nan 8.250 nan 0.000 0.517 126 L N 2.181 123.398 121.223 -0.009 0.000 2.562 126 L HA 0.015 4.352 4.340 -0.004 0.000 0.271 126 L C 0.860 177.723 176.870 -0.011 0.000 1.167 126 L CA 0.507 55.340 54.840 -0.010 0.000 0.917 126 L CB 0.699 42.750 42.059 -0.013 0.000 1.187 126 L HN -0.084 nan 8.230 nan 0.000 0.482 127 K N 4.171 124.565 120.400 -0.009 0.000 2.505 127 K HA 0.311 4.629 4.320 -0.004 0.000 0.192 127 K C -0.097 176.496 176.600 -0.012 0.000 1.025 127 K CA 0.402 56.684 56.287 -0.008 0.000 1.086 127 K CB -0.218 32.279 32.500 -0.005 0.000 0.840 127 K HN 0.465 nan 8.250 nan 0.000 0.514 128 I N 1.450 122.010 120.570 -0.017 0.000 2.529 128 I HA 0.139 4.306 4.170 -0.004 0.000 0.284 128 I C -0.672 175.423 176.117 -0.037 0.000 1.088 128 I CA -0.501 60.784 61.300 -0.025 0.000 1.062 128 I CB 1.819 39.809 38.000 -0.017 0.000 1.218 128 I HN -0.157 nan 8.210 nan 0.000 0.442 129 Q N 5.029 124.793 119.800 -0.060 0.000 2.245 129 Q HA 0.473 4.811 4.340 -0.004 0.000 0.256 129 Q C -0.848 175.080 176.000 -0.120 0.000 0.942 129 Q CA -0.937 54.817 55.803 -0.082 0.000 0.896 129 Q CB 2.160 30.843 28.738 -0.092 0.000 1.272 129 Q HN 0.441 nan 8.270 nan 0.000 0.442 130 N N 1.109 119.745 118.700 -0.107 0.000 2.400 130 N HA 0.328 5.066 4.740 -0.004 0.000 0.288 130 N C -1.227 174.180 175.510 -0.172 0.000 1.024 130 N CA -0.298 52.680 53.050 -0.120 0.000 0.894 130 N CB 2.048 40.493 38.487 -0.070 0.000 1.173 130 N HN 0.222 nan 8.380 nan 0.000 0.487 131 V N 3.866 123.651 119.914 -0.214 0.000 2.313 131 V HA 0.448 4.565 4.120 -0.004 0.000 0.278 131 V C 0.156 176.172 176.094 -0.131 0.000 1.017 131 V CA -0.525 61.658 62.300 -0.195 0.000 0.823 131 V CB 0.573 32.132 31.823 -0.439 0.000 1.010 131 V HN 0.499 nan 8.190 nan 0.000 0.443 132 I N 6.147 126.600 120.570 -0.195 0.000 2.389 132 I HA 0.493 4.660 4.170 -0.004 0.000 0.288 132 I C -0.719 175.323 176.117 -0.124 0.000 0.999 132 I CA -0.433 60.668 61.300 -0.331 0.000 1.129 132 I CB 1.717 39.464 38.000 -0.422 0.000 1.288 132 I HN 0.333 nan 8.210 nan 0.000 0.444 133 I N 5.156 125.683 120.570 -0.072 0.000 2.562 133 I HA 0.206 4.373 4.170 -0.004 0.000 0.301 133 I C 0.877 176.993 176.117 -0.002 0.000 1.003 133 I CA -0.514 60.788 61.300 0.004 0.000 1.127 133 I CB 1.627 39.665 38.000 0.063 0.000 1.304 133 I HN 0.615 nan 8.210 nan 0.000 0.446 134 D N 3.555 123.959 120.400 0.006 0.000 2.137 134 D HA -0.061 4.576 4.640 -0.004 0.000 0.202 134 D C 0.055 176.349 176.300 -0.010 0.000 0.970 134 D CA 1.117 55.120 54.000 0.005 0.000 0.837 134 D CB 0.494 41.297 40.800 0.006 0.000 0.981 134 D HN 0.682 nan 8.370 nan 0.000 0.475 135 E N -1.618 118.576 120.200 -0.010 0.000 2.390 135 E HA 0.553 4.900 4.350 -0.004 0.000 0.277 135 E C -1.551 175.049 176.600 0.001 0.000 0.939 135 E CA -0.926 55.456 56.400 -0.030 0.000 0.769 135 E CB 2.620 32.304 29.700 -0.026 0.000 1.251 135 E HN 0.147 nan 8.360 nan 0.000 0.450 136 c N 1.875 120.475 118.600 0.000 0.000 3.171 136 c HA 0.621 5.189 4.570 -0.004 0.000 0.336 136 c C -2.065 172.098 174.090 0.122 0.000 1.198 136 c CA -0.522 55.838 56.329 0.052 0.000 1.319 136 c CB 0.886 43.405 42.510 0.015 0.000 1.682 136 c HN 0.876 nan 8.230 nan 0.000 0.497 137 Y N 2.713 123.026 120.300 0.022 0.000 2.512 137 Y HA 0.796 5.343 4.550 -0.004 0.000 0.348 137 Y C -0.184 175.737 175.900 0.035 0.000 0.990 137 Y CA 0.439 58.569 58.100 0.050 0.000 1.033 137 Y CB 2.191 40.682 38.460 0.052 0.000 1.259 137 Y HN 1.089 nan 8.280 nan 0.000 0.461 138 G N 2.357 110.527 108.800 -1.051 0.000 2.732 138 G HA2 0.580 4.537 3.960 -0.004 0.000 0.296 138 G HA3 0.580 4.537 3.960 -0.004 0.000 0.296 138 G C -1.786 172.579 174.900 -0.892 0.000 1.448 138 G CA -0.452 44.164 45.100 -0.806 0.000 0.911 138 G HN 0.929 nan 8.290 nan 0.000 0.528 139 A N 2.756 125.259 122.820 -0.528 0.000 2.425 139 A HA 0.676 4.993 4.320 -0.004 0.000 0.249 139 A C -0.357 177.127 177.584 -0.167 0.000 1.084 139 A CA -0.884 51.004 52.037 -0.249 0.000 0.781 139 A CB 0.587 19.541 19.000 -0.076 0.000 1.019 139 A HN 0.478 nan 8.150 nan 0.000 0.490 140 P HA -0.176 nan 4.420 nan 0.000 0.216 140 P C 1.372 178.639 177.300 -0.056 0.000 1.150 140 P CA 2.110 65.165 63.100 -0.074 0.000 0.843 140 P CB -0.005 31.667 31.700 -0.048 0.000 0.787 141 G N -0.427 108.347 108.800 -0.044 0.000 2.572 141 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.216 141 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.216 141 G C 0.629 175.508 174.900 -0.035 0.000 1.133 141 G CA 0.635 45.716 45.100 -0.032 0.000 0.791 141 G HN 0.488 nan 8.290 nan 0.000 0.538 142 S N 0.598 116.268 115.700 -0.050 0.000 2.486 142 S HA 0.424 4.892 4.470 -0.004 0.000 0.144 142 S C -2.841 171.714 174.600 -0.074 0.000 1.542 142 S CA -1.185 56.986 58.200 -0.048 0.000 1.262 142 S CB 1.892 65.072 63.200 -0.033 0.000 1.462 142 S HN 0.074 nan 8.310 nan 0.000 0.381 143 P HA 0.120 nan 4.420 nan 0.000 0.267 143 P C -0.278 176.975 177.300 -0.077 0.000 1.200 143 P CA 0.268 63.307 63.100 -0.100 0.000 0.772 143 P CB 0.340 31.994 31.700 -0.076 0.000 0.855 144 T N 2.767 117.268 114.554 -0.089 0.000 2.779 144 T HA 0.121 4.468 4.350 -0.004 0.000 0.296 144 T C 0.306 174.992 174.700 -0.022 0.000 0.938 144 T CA 0.080 62.152 62.100 -0.047 0.000 1.119 144 T CB -0.699 68.147 68.868 -0.038 0.000 0.891 144 T HN 0.326 nan 8.240 nan 0.000 0.526 145 N N 3.279 121.977 118.700 -0.003 0.000 2.439 145 N HA 0.435 5.173 4.740 -0.004 0.000 0.249 145 N C -0.911 174.625 175.510 0.043 0.000 1.003 145 N CA -0.403 52.657 53.050 0.016 0.000 0.942 145 N CB 0.838 39.334 38.487 0.015 0.000 1.115 145 N HN 0.439 nan 8.380 nan 0.000 0.505 146 L N 1.583 122.850 121.223 0.073 0.000 2.333 146 L HA 0.445 4.782 4.340 -0.004 0.000 0.280 146 L C -0.128 176.874 176.870 0.219 0.000 1.004 146 L CA -0.634 54.287 54.840 0.135 0.000 0.820 146 L CB 1.846 44.005 42.059 0.166 0.000 1.247 146 L HN 0.524 nan 8.230 nan 0.000 0.416 147 E N 3.323 123.634 120.200 0.185 0.000 2.145 147 E HA 0.278 4.625 4.350 -0.004 0.000 0.270 147 E C -1.650 175.047 176.600 0.161 0.000 0.906 147 E CA -0.694 55.824 56.400 0.198 0.000 0.761 147 E CB 1.616 31.379 29.700 0.105 0.000 1.116 147 E HN 0.434 nan 8.360 nan 0.000 0.408 148 F N 6.129 126.089 119.950 0.018 0.000 2.390 148 F HA 0.369 4.894 4.527 -0.002 0.000 0.361 148 F C -0.394 175.333 175.800 -0.123 0.000 1.124 148 F CA -0.577 57.298 58.000 -0.208 0.000 1.149 148 F CB 0.451 39.022 39.000 -0.715 0.000 1.160 148 F HN 0.437 nan 8.300 nan 0.000 0.501 149 I N 5.989 126.387 120.570 -0.287 0.000 2.322 149 I HA 0.054 4.221 4.170 -0.004 0.000 0.292 149 I C -0.136 175.926 176.117 -0.092 0.000 1.060 149 I CA -0.405 60.822 61.300 -0.122 0.000 1.309 149 I CB 0.328 38.249 38.000 -0.132 0.000 1.415 149 I HN 0.542 nan 8.210 nan 0.000 0.492 150 N N 4.568 123.342 118.700 0.123 0.000 2.411 150 N HA 0.031 4.768 4.740 -0.004 0.000 0.259 150 N C 1.126 176.674 175.510 0.064 0.000 1.103 150 N CA -0.107 53.049 53.050 0.176 0.000 0.954 150 N CB 0.964 39.547 38.487 0.160 0.000 1.085 150 N HN 0.644 nan 8.380 nan 0.000 0.485 151 T N 0.668 115.248 114.554 0.043 0.000 3.067 151 T HA 0.190 4.537 4.350 -0.004 0.000 0.261 151 T C 1.352 176.066 174.700 0.022 0.000 1.110 151 T CA 0.567 62.676 62.100 0.015 0.000 1.113 151 T CB -0.264 68.602 68.868 -0.003 0.000 0.917 151 T HN 0.666 nan 8.240 nan 0.000 0.499 152 G N 1.050 109.872 108.800 0.036 0.000 2.213 152 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.236 152 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.236 152 G C 0.248 175.159 174.900 0.018 0.000 0.991 152 G CA 0.287 45.402 45.100 0.025 0.000 0.629 152 G HN 1.436 nan 8.290 nan 0.000 0.517 153 S N -0.868 114.843 115.700 0.019 0.000 2.568 153 S HA 0.790 5.257 4.470 -0.004 0.000 0.293 153 S C 1.069 175.677 174.600 0.015 0.000 1.089 153 S CA 0.696 58.902 58.200 0.010 0.000 0.945 153 S CB 2.074 65.275 63.200 0.002 0.000 1.077 153 S HN 0.483 nan 8.310 nan 0.000 0.485 154 S N 1.222 116.926 115.700 0.006 0.000 2.383 154 S HA -0.080 4.388 4.470 -0.004 0.000 0.227 154 S C 1.757 176.357 174.600 -0.000 0.000 1.026 154 S CA 1.319 59.522 58.200 0.005 0.000 0.981 154 S CB -0.455 62.742 63.200 -0.006 0.000 0.818 154 S HN 0.821 nan 8.310 nan 0.000 0.472 155 K N 1.075 121.468 120.400 -0.011 0.000 2.026 155 K HA -0.096 4.221 4.320 -0.004 0.000 0.208 155 K C 2.249 178.837 176.600 -0.021 0.000 1.048 155 K CA 1.428 57.700 56.287 -0.025 0.000 0.929 155 K CB -0.605 31.878 32.500 -0.029 0.000 0.713 155 K HN 0.365 nan 8.250 nan 0.000 0.439 156 G N 0.739 109.532 108.800 -0.011 0.000 2.402 156 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.216 156 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.216 156 G C 1.249 176.143 174.900 -0.011 0.000 1.162 156 G CA 0.682 45.774 45.100 -0.013 0.000 0.777 156 G HN 0.306 nan 8.290 nan 0.000 0.539 157 N N -0.083 118.633 118.700 0.026 0.000 2.309 157 N HA -0.098 4.639 4.740 -0.004 0.000 0.182 157 N C 2.030 177.590 175.510 0.083 0.000 1.018 157 N CA 0.972 54.074 53.050 0.086 0.000 0.876 157 N CB -0.593 38.008 38.487 0.190 0.000 0.972 157 N HN 0.369 nan 8.380 nan 0.000 0.434 158 c N 0.754 119.377 118.600 0.039 0.000 2.429 158 c HA 0.077 4.645 4.570 -0.004 0.000 0.277 158 c C 2.663 176.770 174.090 0.029 0.000 1.262 158 c CA 1.218 57.563 56.329 0.026 0.000 1.733 158 c CB -1.136 41.360 42.510 -0.024 0.000 2.010 158 c HN 0.445 nan 8.230 nan 0.000 0.483 159 A N 0.657 123.478 122.820 0.002 0.000 1.897 159 A HA 0.045 4.362 4.320 -0.004 0.000 0.215 159 A C 2.111 179.721 177.584 0.043 0.000 1.181 159 A CA 1.638 53.694 52.037 0.031 0.000 0.620 159 A CB -0.540 18.464 19.000 0.007 0.000 0.821 159 A HN 0.557 nan 8.150 nan 0.000 0.443 160 I N 0.198 120.722 120.570 -0.077 0.000 2.226 160 I HA -0.216 3.952 4.170 -0.004 0.000 0.245 160 I C 2.371 178.351 176.117 -0.227 0.000 1.100 160 I CA 1.923 63.059 61.300 -0.273 0.000 1.374 160 I CB -1.138 36.483 38.000 -0.632 0.000 1.057 160 I HN 0.444 nan 8.210 nan 0.000 0.413 161 K N 1.125 121.508 120.400 -0.028 0.000 2.057 161 K HA -0.148 4.169 4.320 -0.004 0.000 0.207 161 K C 2.220 178.882 176.600 0.104 0.000 1.049 161 K CA 1.489 57.866 56.287 0.151 0.000 0.931 161 K CB 0.011 32.640 32.500 0.215 0.000 0.714 161 K HN 0.234 nan 8.250 nan 0.000 0.440 162 A N 1.372 124.265 122.820 0.122 0.000 1.908 162 A HA -0.148 4.170 4.320 -0.004 0.000 0.218 162 A C 2.111 179.740 177.584 0.074 0.000 1.181 162 A CA 1.386 53.517 52.037 0.157 0.000 0.627 162 A CB -0.645 18.551 19.000 0.327 0.000 0.818 162 A HN 0.329 nan 8.150 nan 0.000 0.445 163 L N -1.852 119.415 121.223 0.073 0.000 2.083 163 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 163 L C 2.732 179.576 176.870 -0.043 0.000 1.083 163 L CA 1.628 56.446 54.840 -0.038 0.000 0.752 163 L CB -0.381 41.653 42.059 -0.042 0.000 0.899 163 L HN 0.473 nan 8.230 nan 0.000 0.433 164 M N -0.377 119.220 119.600 -0.006 0.000 2.229 164 M HA -0.185 4.292 4.480 -0.004 0.000 0.264 164 M C 2.163 178.504 176.300 0.068 0.000 1.063 164 M CA 1.748 57.084 55.300 0.061 0.000 1.114 164 M CB -0.270 32.422 32.600 0.154 0.000 1.387 164 M HN 0.125 nan 8.290 nan 0.000 0.420 165 Q N -0.527 119.297 119.800 0.041 0.000 2.079 165 Q HA -0.109 4.229 4.340 -0.004 0.000 0.200 165 Q C 2.047 178.022 176.000 -0.042 0.000 0.974 165 Q CA 1.615 57.425 55.803 0.012 0.000 0.840 165 Q CB -0.242 28.495 28.738 -0.002 0.000 0.898 165 Q HN 0.503 nan 8.270 nan 0.000 0.430 166 L N -0.274 120.887 121.223 -0.103 0.000 2.056 166 L HA -0.159 4.178 4.340 -0.004 0.000 0.207 166 L C 2.385 179.219 176.870 -0.060 0.000 1.078 166 L CA 1.152 55.901 54.840 -0.152 0.000 0.749 166 L CB -0.559 41.325 42.059 -0.293 0.000 0.901 166 L HN 0.229 nan 8.230 nan 0.000 0.433 167 T N -0.998 113.536 114.554 -0.032 0.000 2.708 167 T HA -0.182 4.166 4.350 -0.004 0.000 0.266 167 T C 1.948 176.666 174.700 0.031 0.000 1.037 167 T CA 2.016 64.119 62.100 0.005 0.000 1.146 167 T CB -0.420 68.460 68.868 0.018 0.000 0.865 167 T HN 0.559 nan 8.240 nan 0.000 0.435 168 T N 0.482 115.062 114.554 0.043 0.000 2.821 168 T HA -0.041 4.306 4.350 -0.004 0.000 0.267 168 T C 1.927 176.654 174.700 0.045 0.000 1.046 168 T CA 1.209 63.341 62.100 0.053 0.000 1.139 168 T CB -0.210 68.695 68.868 0.062 0.000 0.871 168 T HN 0.165 nan 8.240 nan 0.000 0.454 169 K N 2.237 122.653 120.400 0.026 0.000 2.097 169 K HA 0.235 4.552 4.320 -0.004 0.000 0.206 169 K C 2.437 179.062 176.600 0.042 0.000 1.049 169 K CA 1.320 57.622 56.287 0.024 0.000 0.933 169 K CB -1.081 31.419 32.500 0.001 0.000 0.717 169 K HN 0.408 nan 8.250 nan 0.000 0.442 170 A N 0.086 122.932 122.820 0.042 0.000 1.908 170 A HA -0.204 4.113 4.320 -0.004 0.000 0.218 170 A C 2.271 179.890 177.584 0.057 0.000 1.181 170 A CA 2.641 54.711 52.037 0.055 0.000 0.627 170 A CB -1.510 17.516 19.000 0.044 0.000 0.818 170 A HN 0.633 nan 8.150 nan 0.000 0.445 171 T N -2.066 112.532 114.554 0.074 0.000 2.821 171 T HA -0.178 4.169 4.350 -0.004 0.000 0.267 171 T C 1.884 176.665 174.700 0.136 0.000 1.046 171 T CA 2.311 64.488 62.100 0.129 0.000 1.139 171 T CB -1.337 67.626 68.868 0.159 0.000 0.871 171 T HN 0.654 nan 8.240 nan 0.000 0.454 172 T N -0.231 114.380 114.554 0.094 0.000 2.951 172 T HA -0.012 4.335 4.350 -0.004 0.000 0.268 172 T C 2.080 176.779 174.700 -0.003 0.000 1.073 172 T CA 0.849 62.978 62.100 0.047 0.000 1.134 172 T CB -0.523 68.373 68.868 0.047 0.000 0.884 172 T HN 0.493 nan 8.240 nan 0.000 0.479 173 Q N 0.699 120.515 119.800 0.027 0.000 2.297 173 Q HA 0.181 4.519 4.340 -0.004 0.000 0.204 173 Q C 2.196 178.215 176.000 0.033 0.000 0.962 173 Q CA 1.142 56.968 55.803 0.038 0.000 0.879 173 Q CB -0.296 28.490 28.738 0.080 0.000 0.947 173 Q HN 0.866 nan 8.270 nan 0.000 0.462 174 I N -3.778 116.796 120.570 0.006 0.000 3.956 174 I HA 0.365 4.532 4.170 -0.004 0.000 0.333 174 I C 0.659 176.711 176.117 -0.108 0.000 1.302 174 I CA -0.591 60.700 61.300 -0.016 0.000 1.122 174 I CB 0.142 38.120 38.000 -0.036 0.000 1.013 174 I HN -0.199 nan 8.210 nan 0.000 0.405 175 A N 3.406 126.082 122.820 -0.240 0.000 2.425 175 A HA 0.432 4.749 4.320 -0.004 0.000 0.242 175 A C -2.034 175.312 177.584 -0.398 0.000 1.077 175 A CA -0.910 50.739 52.037 -0.648 0.000 0.781 175 A CB -0.702 17.710 19.000 -0.979 0.000 1.020 175 A HN 0.257 nan 8.150 nan 0.000 0.494 176 P HA 0.144 nan 4.420 nan 0.000 0.268 176 P C -0.959 176.253 177.300 -0.146 0.000 1.204 176 P CA 0.120 63.110 63.100 -0.184 0.000 0.768 176 P CB 0.396 32.025 31.700 -0.119 0.000 0.842 177 K N 3.140 123.491 120.400 -0.082 0.000 2.276 177 K HA 0.332 4.650 4.320 -0.004 0.000 0.285 177 K C 0.261 176.841 176.600 -0.033 0.000 1.062 177 K CA -0.228 56.028 56.287 -0.052 0.000 0.918 177 K CB 0.560 33.041 32.500 -0.032 0.000 1.055 177 K HN 0.482 nan 8.250 nan 0.000 0.477 178 Q N -0.390 119.397 119.800 -0.022 0.000 2.776 178 Q HA 0.466 4.803 4.340 -0.004 0.000 0.289 178 Q C -1.739 174.263 176.000 0.002 0.000 0.912 178 Q CA -0.997 54.800 55.803 -0.010 0.000 0.789 178 Q CB 1.056 29.788 28.738 -0.011 0.000 1.498 178 Q HN 0.197 nan 8.270 nan 0.000 0.408 179 V N 1.113 121.030 119.914 0.005 0.000 2.482 179 V HA 0.769 4.886 4.120 -0.004 0.000 0.295 179 V C 0.154 176.253 176.094 0.008 0.000 1.026 179 V CA -0.140 62.167 62.300 0.012 0.000 0.856 179 V CB 1.183 33.013 31.823 0.011 0.000 1.001 179 V HN 1.576 nan 8.190 nan 0.000 0.424 180 A N 4.010 126.835 122.820 0.009 0.000 2.783 180 A HA 0.021 4.339 4.320 -0.004 0.000 0.292 180 A C 1.814 179.397 177.584 -0.002 0.000 1.495 180 A CA 1.518 53.557 52.037 0.003 0.000 0.787 180 A CB -1.536 17.466 19.000 0.005 0.000 1.017 180 A HN 2.684 nan 8.150 nan 0.000 0.516 181 G N -3.286 105.512 108.800 -0.004 0.000 2.205 181 G HA2 -0.101 3.856 3.960 -0.004 0.000 0.261 181 G HA3 -0.101 3.856 3.960 -0.004 0.000 0.261 181 G C 0.418 175.316 174.900 -0.003 0.000 0.980 181 G CA 0.986 46.083 45.100 -0.005 0.000 0.632 181 G HN 1.876 nan 8.290 nan 0.000 0.533 182 T N 1.271 115.824 114.554 -0.001 0.000 2.837 182 T HA 0.591 4.939 4.350 -0.004 0.000 0.285 182 T C 0.939 175.637 174.700 -0.002 0.000 0.984 182 T CA 0.261 62.361 62.100 -0.001 0.000 1.049 182 T CB 1.662 70.530 68.868 0.000 0.000 0.947 182 T HN 1.088 nan 8.240 nan 0.000 0.472 183 G N 1.650 110.449 108.800 -0.003 0.000 2.353 183 G HA2 0.433 4.391 3.960 -0.004 0.000 0.239 183 G HA3 0.433 4.391 3.960 -0.004 0.000 0.239 183 G C -0.013 174.884 174.900 -0.004 0.000 1.295 183 G CA -0.305 44.792 45.100 -0.005 0.000 0.884 183 G HN 0.833 nan 8.290 nan 0.000 0.537 184 V N 0.573 120.484 119.914 -0.005 0.000 3.040 184 V HA 0.702 4.819 4.120 -0.004 0.000 0.312 184 V C 0.312 176.404 176.094 -0.005 0.000 1.115 184 V CA -1.011 61.287 62.300 -0.004 0.000 0.998 184 V CB 1.344 33.166 31.823 -0.003 0.000 1.042 184 V HN 1.138 nan 8.190 nan 0.000 0.433 185 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 185 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 185 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 185 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 185 Q HN 0.000 nan 8.270 nan 0.000 0.481