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 2b3t_1_B DATA FIRST_RESID 3 DATA SEQUENCE AKLEALHERH EEVQALLGDA QTIADXXXXQ ERFRALSREY AQLSDVSRCF DATA SEQUENCE TDWQQVXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XQQLQVLLLP DATA SEQUENCE KDPDDERNAF LEVRAGTGGD EAALFAGDLF RMYSRYAEAR RWRVEIMSAS DATA SEQUENCE EGEHGGYKEI IAKISGDGVY GRLKFESGGH RVQRVPATES QGRIHTSACT DATA SEQUENCE VAVMPELPDA ELPDVNPADL RIDTFRSSGA GGQHVNTTDS AIRITHLPTG DATA SEQUENCE IVVECQDERS QHKNKAKALS VLGARIHAAE MAKRQXXXXX XRRNXXXXXX DATA SEQUENCE XSDRNRTYNF PQGRVTDHRI NLTLYRLDEV MEGKLDMLIE PIIQEHQADQ DATA SEQUENCE LA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.532 177.584 -0.087 0.000 1.274 3 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 3 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 4 K N -0.507 119.841 120.400 -0.088 0.000 2.312 4 K HA 0.339 4.659 4.320 0.000 0.000 0.206 4 K C 1.113 177.663 176.600 -0.084 0.000 1.121 4 K CA 0.334 56.580 56.287 -0.069 0.000 0.923 4 K CB 0.062 32.535 32.500 -0.045 0.000 1.162 4 K HN 0.186 nan 8.250 nan 0.000 0.478 5 L N 2.613 123.774 121.223 -0.104 0.000 2.179 5 L HA -0.067 4.273 4.340 0.000 0.000 0.208 5 L C 2.150 178.852 176.870 -0.280 0.000 1.096 5 L CA 1.719 56.486 54.840 -0.121 0.000 0.779 5 L CB -0.980 41.031 42.059 -0.082 0.000 0.922 5 L HN 0.410 nan 8.230 nan 0.000 0.443 6 E N 0.515 120.489 120.200 -0.376 0.000 2.209 6 E HA -0.218 4.132 4.350 0.000 0.000 0.196 6 E C 2.132 178.512 176.600 -0.367 0.000 0.993 6 E CA 1.257 57.321 56.400 -0.559 0.000 0.819 6 E CB -0.331 29.155 29.700 -0.356 0.000 0.745 6 E HN 0.350 nan 8.360 nan 0.000 0.477 7 A N 2.150 124.851 122.820 -0.199 0.000 1.892 7 A HA -0.196 4.124 4.320 0.000 0.000 0.218 7 A C 2.245 179.787 177.584 -0.069 0.000 1.188 7 A CA 1.494 53.465 52.037 -0.109 0.000 0.631 7 A CB -0.560 18.401 19.000 -0.065 0.000 0.822 7 A HN 0.236 nan 8.150 nan 0.000 0.447 8 L N -0.732 120.479 121.223 -0.020 0.000 1.944 8 L HA -0.234 4.106 4.340 0.000 0.000 0.218 8 L C 2.542 179.552 176.870 0.233 0.000 1.075 8 L CA 2.572 57.503 54.840 0.151 0.000 0.767 8 L CB -2.247 39.938 42.059 0.211 0.000 0.890 8 L HN 0.520 nan 8.230 nan 0.000 0.434 9 H N 0.617 119.539 119.070 -0.247 0.000 2.267 9 H HA -0.204 4.352 4.556 0.000 0.000 0.291 9 H C 1.936 176.947 175.328 -0.528 0.000 1.094 9 H CA 1.539 57.238 56.048 -0.582 0.000 1.227 9 H CB -0.733 28.173 29.762 -1.425 0.000 1.351 9 H HN 0.438 nan 8.280 nan 0.000 0.483 10 E N 0.472 120.427 120.200 -0.409 0.000 2.526 10 E HA -0.114 4.236 4.350 0.000 0.000 0.206 10 E C 1.513 178.117 176.600 0.007 0.000 1.139 10 E CA 0.254 56.602 56.400 -0.087 0.000 0.913 10 E CB 0.106 29.788 29.700 -0.030 0.000 0.868 10 E HN 0.456 nan 8.360 nan 0.000 0.564 11 R N -1.530 118.974 120.500 0.007 0.000 2.197 11 R HA 0.121 4.461 4.340 0.000 0.000 0.188 11 R C 1.591 177.866 176.300 -0.042 0.000 1.015 11 R CA 0.108 56.194 56.100 -0.024 0.000 1.132 11 R CB -0.053 30.208 30.300 -0.065 0.000 1.134 11 R HN 0.159 nan 8.270 nan 0.000 0.560 12 H N 1.181 120.228 119.070 -0.038 0.000 2.253 12 H HA -0.118 4.438 4.556 0.000 0.000 0.299 12 H C 1.877 177.211 175.328 0.010 0.000 1.064 12 H CA 1.896 57.924 56.048 -0.033 0.000 1.264 12 H CB -0.225 29.492 29.762 -0.074 0.000 1.371 12 H HN 0.104 nan 8.280 nan 0.000 0.493 13 E N 1.109 121.445 120.200 0.227 0.000 2.236 13 E HA -0.263 4.088 4.350 0.000 0.000 0.205 13 E C 1.870 178.569 176.600 0.165 0.000 1.028 13 E CA 1.831 58.391 56.400 0.266 0.000 0.827 13 E CB -0.158 29.906 29.700 0.607 0.000 0.735 13 E HN 0.595 nan 8.360 nan 0.000 0.470 14 E N -0.821 119.455 120.200 0.127 0.000 2.051 14 E HA -0.078 4.272 4.350 0.000 0.000 0.189 14 E C 2.080 178.701 176.600 0.036 0.000 0.979 14 E CA 1.205 57.650 56.400 0.076 0.000 0.803 14 E CB 0.142 29.875 29.700 0.054 0.000 0.761 14 E HN 0.251 nan 8.360 nan 0.000 0.451 15 V N 1.616 121.532 119.914 0.003 0.000 2.407 15 V HA -0.255 3.866 4.120 0.000 0.000 0.248 15 V C 2.517 178.607 176.094 -0.006 0.000 1.055 15 V CA 1.629 63.917 62.300 -0.019 0.000 1.049 15 V CB -0.560 31.218 31.823 -0.076 0.000 0.662 15 V HN 0.293 nan 8.190 nan 0.000 0.455 16 Q N 0.194 119.987 119.800 -0.011 0.000 2.020 16 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 16 Q C 2.403 178.391 176.000 -0.020 0.000 0.982 16 Q CA 2.133 57.893 55.803 -0.073 0.000 0.838 16 Q CB -0.305 28.364 28.738 -0.115 0.000 0.899 16 Q HN 0.599 nan 8.270 nan 0.000 0.423 17 A N 1.576 124.410 122.820 0.023 0.000 1.873 17 A HA -0.236 4.085 4.320 0.000 0.000 0.218 17 A C 2.175 179.799 177.584 0.065 0.000 1.193 17 A CA 1.622 53.691 52.037 0.053 0.000 0.629 17 A CB -1.123 17.911 19.000 0.057 0.000 0.826 17 A HN 0.532 nan 8.150 nan 0.000 0.447 18 L N -0.939 120.314 121.223 0.050 0.000 2.013 18 L HA -0.198 4.142 4.340 0.000 0.000 0.212 18 L C 2.580 179.494 176.870 0.073 0.000 1.073 18 L CA 2.087 56.957 54.840 0.050 0.000 0.753 18 L CB -0.202 41.876 42.059 0.032 0.000 0.890 18 L HN 0.582 nan 8.230 nan 0.000 0.432 19 L N -0.737 120.537 121.223 0.084 0.000 2.072 19 L HA -0.055 4.286 4.340 0.000 0.000 0.205 19 L C 2.270 179.281 176.870 0.235 0.000 1.079 19 L CA 1.310 56.233 54.840 0.139 0.000 0.752 19 L CB -0.627 41.510 42.059 0.130 0.000 0.906 19 L HN 0.337 nan 8.230 nan 0.000 0.436 20 G N -0.586 108.391 108.800 0.294 0.000 2.564 20 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 20 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 20 G C 0.840 175.859 174.900 0.199 0.000 1.124 20 G CA 0.888 46.241 45.100 0.422 0.000 0.764 20 G HN 0.470 nan 8.290 nan 0.000 0.550 21 D N 1.114 121.597 120.400 0.139 0.000 2.355 21 D HA 0.050 4.690 4.640 0.000 0.000 0.233 21 D C 2.787 179.125 176.300 0.064 0.000 0.997 21 D CA 0.855 54.904 54.000 0.083 0.000 0.920 21 D CB -0.926 39.913 40.800 0.066 0.000 1.063 21 D HN 0.186 nan 8.370 nan 0.000 0.465 22 A N 0.933 123.796 122.820 0.072 0.000 2.054 22 A HA -0.272 4.048 4.320 0.000 0.000 0.223 22 A C 2.027 179.641 177.584 0.051 0.000 1.169 22 A CA 1.756 53.828 52.037 0.058 0.000 0.655 22 A CB -0.871 18.173 19.000 0.073 0.000 0.812 22 A HN 0.171 nan 8.150 nan 0.000 0.462 23 Q N -0.303 119.544 119.800 0.078 0.000 2.491 23 Q HA 0.007 4.347 4.340 0.000 0.000 0.214 23 Q C 0.906 176.888 176.000 -0.031 0.000 0.970 23 Q CA 1.267 57.107 55.803 0.061 0.000 0.960 23 Q CB -0.335 28.462 28.738 0.097 0.000 0.996 23 Q HN 0.688 nan 8.270 nan 0.000 0.524 24 T N -2.765 111.772 114.554 -0.029 0.000 3.460 24 T HA 0.361 4.711 4.350 0.000 0.000 0.304 24 T C -0.120 174.550 174.700 -0.050 0.000 0.991 24 T CA -0.505 61.566 62.100 -0.048 0.000 0.975 24 T CB 0.139 68.996 68.868 -0.019 0.000 1.196 24 T HN -0.026 nan 8.240 nan 0.000 0.490 25 I N 1.800 122.333 120.570 -0.061 0.000 2.846 25 I HA 0.688 4.858 4.170 0.000 0.000 0.307 25 I C 0.498 176.566 176.117 -0.082 0.000 1.053 25 I CA -1.282 59.987 61.300 -0.053 0.000 1.050 25 I CB 1.805 39.789 38.000 -0.027 0.000 1.239 25 I HN 0.384 nan 8.210 nan 0.000 0.439 26 A N 4.102 126.882 122.820 -0.066 0.000 2.532 26 A HA 0.162 4.482 4.320 0.000 0.000 0.269 26 A C -0.125 177.410 177.584 -0.082 0.000 1.079 26 A CA 0.787 52.779 52.037 -0.075 0.000 0.800 26 A CB -0.548 18.422 19.000 -0.050 0.000 1.000 26 A HN 0.695 nan 8.150 nan 0.000 0.522 33 E N -0.234 120.012 120.200 0.077 0.000 2.973 33 E HA -0.266 4.084 4.350 0.000 0.000 0.318 33 E C -0.638 176.025 176.600 0.105 0.000 1.406 33 E CA 1.061 57.506 56.400 0.075 0.000 1.522 33 E CB -0.734 28.999 29.700 0.055 0.000 1.856 33 E HN 0.431 nan 8.360 nan 0.000 0.541 34 R N 1.415 121.968 120.500 0.088 0.000 4.609 34 R HA 0.180 4.520 4.340 0.000 0.000 0.235 34 R C 0.775 177.139 176.300 0.107 0.000 1.836 34 R CA 0.524 56.666 56.100 0.070 0.000 1.564 34 R CB -1.427 28.895 30.300 0.037 0.000 1.382 34 R HN 0.343 nan 8.270 nan 0.000 0.776 35 F N -0.212 119.739 119.950 0.002 0.000 2.699 35 F HA 0.016 4.543 4.527 0.000 0.000 0.298 35 F C 1.768 177.570 175.800 0.004 0.000 1.154 35 F CA 0.442 58.443 58.000 0.002 0.000 1.457 35 F CB 0.082 39.080 39.000 -0.005 0.000 1.106 35 F HN 0.059 nan 8.300 nan 0.000 0.585 36 R N 1.211 121.573 120.500 -0.230 0.000 2.061 36 R HA 0.008 4.348 4.340 0.000 0.000 0.230 36 R C 2.397 178.579 176.300 -0.197 0.000 1.140 36 R CA 1.840 57.760 56.100 -0.300 0.000 0.940 36 R CB -1.151 29.065 30.300 -0.141 0.000 0.839 36 R HN 0.218 nan 8.270 nan 0.000 0.429 37 A N 1.466 124.232 122.820 -0.090 0.000 1.883 37 A HA -0.151 4.169 4.320 0.000 0.000 0.217 37 A C 2.204 179.767 177.584 -0.036 0.000 1.186 37 A CA 1.609 53.617 52.037 -0.048 0.000 0.624 37 A CB -0.913 18.078 19.000 -0.015 0.000 0.822 37 A HN 0.421 nan 8.150 nan 0.000 0.444 38 L N -0.335 120.879 121.223 -0.015 0.000 2.027 38 L HA -0.100 4.240 4.340 0.000 0.000 0.206 38 L C 2.611 179.495 176.870 0.024 0.000 1.074 38 L CA 2.523 57.384 54.840 0.036 0.000 0.745 38 L CB -1.019 41.102 42.059 0.102 0.000 0.898 38 L HN 0.469 nan 8.230 nan 0.000 0.433 39 S N -0.213 115.414 115.700 -0.121 0.000 2.359 39 S HA -0.278 4.192 4.470 0.000 0.000 0.224 39 S C 2.168 176.729 174.600 -0.066 0.000 1.035 39 S CA 1.761 59.846 58.200 -0.192 0.000 1.018 39 S CB -0.261 62.468 63.200 -0.784 0.000 0.876 39 S HN 0.489 nan 8.310 nan 0.000 0.448 40 R N 0.856 121.294 120.500 -0.104 0.000 2.105 40 R HA -0.133 4.207 4.340 0.000 0.000 0.239 40 R C 2.357 178.673 176.300 0.027 0.000 1.135 40 R CA 1.970 58.047 56.100 -0.039 0.000 0.967 40 R CB -0.455 29.810 30.300 -0.058 0.000 0.861 40 R HN 0.663 nan 8.270 nan 0.000 0.442 41 E N -0.712 119.510 120.200 0.036 0.000 2.085 41 E HA -0.283 4.067 4.350 0.000 0.000 0.194 41 E C 1.694 178.342 176.600 0.080 0.000 0.994 41 E CA 1.443 57.872 56.400 0.048 0.000 0.801 41 E CB -0.314 29.413 29.700 0.045 0.000 0.743 41 E HN 0.492 nan 8.360 nan 0.000 0.453 42 Y N 0.851 121.153 120.300 0.003 0.000 2.128 42 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 42 Y C 2.177 178.086 175.900 0.014 0.000 1.154 42 Y CA 1.857 59.969 58.100 0.020 0.000 1.149 42 Y CB -0.737 37.741 38.460 0.030 0.000 0.976 42 Y HN 0.155 nan 8.280 nan 0.000 0.505 43 A N -0.028 122.963 122.820 0.285 0.000 2.139 43 A HA -0.242 4.078 4.320 0.000 0.000 0.221 43 A C 1.980 179.608 177.584 0.074 0.000 1.159 43 A CA 1.991 54.135 52.037 0.177 0.000 0.662 43 A CB -0.509 18.546 19.000 0.091 0.000 0.796 43 A HN 0.736 nan 8.150 nan 0.000 0.463 44 Q N -1.163 118.661 119.800 0.040 0.000 2.123 44 Q HA 0.087 4.427 4.340 0.000 0.000 0.193 44 Q C 1.534 177.519 176.000 -0.024 0.000 0.981 44 Q CA 0.662 56.471 55.803 0.010 0.000 0.833 44 Q CB -0.383 28.364 28.738 0.017 0.000 0.914 44 Q HN 0.463 nan 8.270 nan 0.000 0.484 45 L N 1.492 122.688 121.223 -0.046 0.000 2.556 45 L HA -0.152 4.188 4.340 0.000 0.000 0.230 45 L C 2.266 179.051 176.870 -0.142 0.000 1.163 45 L CA 1.243 56.041 54.840 -0.069 0.000 0.819 45 L CB -0.793 41.213 42.059 -0.087 0.000 0.939 45 L HN 0.188 nan 8.230 nan 0.000 0.452 46 S N -1.085 114.515 115.700 -0.166 0.000 2.395 46 S HA -0.130 4.340 4.470 0.000 0.000 0.225 46 S C 1.729 176.296 174.600 -0.055 0.000 1.027 46 S CA 0.974 59.087 58.200 -0.145 0.000 0.965 46 S CB -0.021 63.146 63.200 -0.055 0.000 0.812 46 S HN 0.461 nan 8.310 nan 0.000 0.482 47 D N 1.041 121.419 120.400 -0.036 0.000 2.103 47 D HA -0.067 4.573 4.640 0.000 0.000 0.199 47 D C 2.244 178.515 176.300 -0.048 0.000 0.978 47 D CA 1.625 55.609 54.000 -0.027 0.000 0.829 47 D CB -0.664 40.125 40.800 -0.019 0.000 0.981 47 D HN 0.457 nan 8.370 nan 0.000 0.464 48 V N -0.121 119.746 119.914 -0.078 0.000 2.392 48 V HA -0.210 3.910 4.120 0.000 0.000 0.249 48 V C 2.351 178.375 176.094 -0.116 0.000 1.059 48 V CA 2.439 64.652 62.300 -0.145 0.000 1.051 48 V CB -0.777 30.909 31.823 -0.229 0.000 0.658 48 V HN 0.090 nan 8.190 nan 0.000 0.455 49 S N 0.236 115.905 115.700 -0.052 0.000 2.371 49 S HA -0.184 4.286 4.470 0.000 0.000 0.224 49 S C 2.318 176.947 174.600 0.048 0.000 1.029 49 S CA 1.390 59.606 58.200 0.028 0.000 0.978 49 S CB -0.667 62.533 63.200 -0.000 0.000 0.833 49 S HN 0.682 nan 8.310 nan 0.000 0.466 50 R N -0.358 120.147 120.500 0.009 0.000 2.200 50 R HA -0.064 4.276 4.340 0.000 0.000 0.234 50 R C 2.046 178.362 176.300 0.027 0.000 1.127 50 R CA 1.479 57.587 56.100 0.014 0.000 0.989 50 R CB -0.550 29.754 30.300 0.007 0.000 0.869 50 R HN 0.525 nan 8.270 nan 0.000 0.459 51 C N -0.899 118.424 119.300 0.038 0.000 2.564 51 C HA 0.025 4.485 4.460 0.000 0.000 0.281 51 C C 2.226 177.322 174.990 0.176 0.000 1.314 51 C CA -0.070 58.986 59.018 0.065 0.000 1.706 51 C CB -1.051 26.707 27.740 0.029 0.000 2.109 51 C HN 0.576 nan 8.230 nan 0.000 0.502 52 F N 1.508 121.480 119.950 0.035 0.000 2.087 52 F HA -0.252 4.275 4.527 0.000 0.000 0.299 52 F C 2.377 178.275 175.800 0.163 0.000 1.100 52 F CA 1.880 59.983 58.000 0.171 0.000 1.226 52 F CB -0.367 38.697 39.000 0.106 0.000 0.983 52 F HN 0.202 nan 8.300 nan 0.000 0.479 53 T N -0.632 113.856 114.554 -0.110 0.000 3.570 53 T HA -0.080 4.271 4.350 0.000 0.000 0.258 53 T C 0.270 174.913 174.700 -0.095 0.000 1.178 53 T CA 1.667 63.628 62.100 -0.231 0.000 1.002 53 T CB -0.799 68.004 68.868 -0.108 0.000 0.993 53 T HN 0.507 nan 8.240 nan 0.000 0.567 54 D N -1.713 118.688 120.400 0.002 0.000 2.409 54 D HA 0.174 4.814 4.640 0.000 0.000 0.301 54 D C 1.017 177.421 176.300 0.174 0.000 1.095 54 D CA -0.358 53.674 54.000 0.055 0.000 0.929 54 D CB -0.416 40.406 40.800 0.036 0.000 1.623 54 D HN 0.461 nan 8.370 nan 0.000 0.506 55 W N 1.988 123.304 121.300 0.028 0.000 2.424 55 W HA -0.151 4.509 4.660 0.000 0.000 0.264 55 W C 1.590 178.120 176.519 0.018 0.000 1.229 55 W CA 0.828 58.213 57.345 0.066 0.000 1.208 55 W CB 0.399 29.964 29.460 0.175 0.000 1.127 55 W HN 0.060 nan 8.180 nan 0.000 0.588 56 Q N -1.229 118.694 119.800 0.204 0.000 2.259 56 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 56 Q C 2.016 178.032 176.000 0.028 0.000 0.938 56 Q CA 0.511 56.321 55.803 0.012 0.000 0.872 56 Q CB -0.238 28.359 28.738 -0.235 0.000 0.971 56 Q HN 0.216 nan 8.270 nan 0.000 0.494 57 Q N 0.211 120.028 119.800 0.028 0.000 2.444 57 Q HA 0.100 4.441 4.340 0.000 0.000 0.206 57 Q C 0.331 176.365 176.000 0.057 0.000 0.948 57 Q CA 0.199 56.015 55.803 0.022 0.000 0.946 57 Q CB 0.741 29.479 28.738 0.000 0.000 1.027 57 Q HN 0.088 nan 8.270 nan 0.000 0.513 95 Q N 3.260 122.903 119.800 -0.261 0.000 2.735 95 Q HA 0.277 4.617 4.340 0.000 0.000 0.380 95 Q C -0.524 175.298 176.000 -0.296 0.000 1.060 95 Q CA -0.360 55.170 55.803 -0.455 0.000 1.025 95 Q CB 0.251 28.445 28.738 -0.907 0.000 1.350 95 Q HN 0.680 nan 8.270 nan 0.000 0.424 96 L N 2.104 123.225 121.223 -0.170 0.000 4.053 96 L HA -0.236 4.104 4.340 0.000 0.000 0.479 96 L C -0.477 176.361 176.870 -0.054 0.000 0.886 96 L CA 0.882 55.667 54.840 -0.091 0.000 0.766 96 L CB -0.076 41.939 42.059 -0.074 0.000 1.153 96 L HN 0.423 nan 8.230 nan 0.000 0.861 97 Q N 3.416 123.205 119.800 -0.019 0.000 2.292 97 Q HA 0.047 4.387 4.340 0.000 0.000 0.290 97 Q C 0.423 176.447 176.000 0.040 0.000 1.161 97 Q CA 0.487 56.313 55.803 0.039 0.000 0.974 97 Q CB -0.136 28.630 28.738 0.045 0.000 1.136 97 Q HN 0.616 nan 8.270 nan 0.000 0.398 98 V N 2.503 122.459 119.914 0.071 0.000 2.628 98 V HA -0.123 3.997 4.120 0.000 0.000 0.282 98 V C 1.094 177.200 176.094 0.019 0.000 0.968 98 V CA 0.252 62.572 62.300 0.034 0.000 1.171 98 V CB -0.810 31.030 31.823 0.029 0.000 0.899 98 V HN 0.596 nan 8.190 nan 0.000 0.462 99 L N 3.396 124.620 121.223 0.001 0.000 2.592 99 L HA 0.336 4.676 4.340 0.000 0.000 0.227 99 L C 1.071 177.934 176.870 -0.012 0.000 1.127 99 L CA 0.391 55.231 54.840 -0.000 0.000 0.884 99 L CB -0.979 41.081 42.059 0.001 0.000 1.065 99 L HN 0.605 nan 8.230 nan 0.000 0.457 100 L N 1.107 122.311 121.223 -0.031 0.000 2.821 100 L HA 0.087 4.427 4.340 0.000 0.000 0.239 100 L C 0.872 177.704 176.870 -0.064 0.000 1.391 100 L CA -0.073 54.738 54.840 -0.048 0.000 1.231 100 L CB -0.278 41.738 42.059 -0.072 0.000 1.598 100 L HN 0.220 nan 8.230 nan 0.000 0.428 101 L N -0.457 120.746 121.223 -0.033 0.000 2.746 101 L HA 0.202 4.542 4.340 0.000 0.000 0.230 101 L C -1.340 175.535 176.870 0.009 0.000 1.034 101 L CA 0.263 55.090 54.840 -0.022 0.000 0.922 101 L CB -0.783 41.266 42.059 -0.017 0.000 1.496 101 L HN 0.150 nan 8.230 nan 0.000 0.498 102 P HA 0.124 nan 4.420 nan 0.000 0.231 102 P C -0.532 176.784 177.300 0.027 0.000 1.811 102 P CA -0.241 62.869 63.100 0.017 0.000 1.051 102 P CB -0.310 31.391 31.700 0.003 0.000 1.951 103 K N 1.167 121.584 120.400 0.029 0.000 2.505 103 K HA 0.026 4.346 4.320 0.000 0.000 0.272 103 K C -0.179 176.444 176.600 0.039 0.000 0.963 103 K CA 0.145 56.450 56.287 0.031 0.000 0.932 103 K CB 0.612 33.129 32.500 0.027 0.000 0.924 103 K HN 0.262 nan 8.250 nan 0.000 0.520 104 D N -0.274 120.148 120.400 0.035 0.000 2.559 104 D HA 0.397 5.037 4.640 0.000 0.000 0.250 104 D C -1.830 174.477 176.300 0.011 0.000 1.135 104 D CA -1.312 52.710 54.000 0.037 0.000 0.955 104 D CB 2.118 42.953 40.800 0.058 0.000 1.442 104 D HN 0.561 nan 8.370 nan 0.000 0.471 105 P HA 0.268 nan 4.420 nan 0.000 0.172 105 P C 0.380 177.641 177.300 -0.064 0.000 1.002 105 P CA 0.016 63.096 63.100 -0.034 0.000 0.826 105 P CB 0.870 32.549 31.700 -0.035 0.000 0.751 106 D N 0.305 120.632 120.400 -0.121 0.000 2.315 106 D HA -0.165 4.475 4.640 0.000 0.000 0.211 106 D C 1.253 177.466 176.300 -0.144 0.000 0.977 106 D CA 1.031 54.918 54.000 -0.188 0.000 0.894 106 D CB -0.447 40.122 40.800 -0.385 0.000 0.910 106 D HN 0.223 nan 8.370 nan 0.000 0.490 107 D N 0.863 121.219 120.400 -0.074 0.000 2.347 107 D HA -0.211 4.429 4.640 0.000 0.000 0.189 107 D C 1.831 178.139 176.300 0.013 0.000 1.020 107 D CA 1.410 55.422 54.000 0.019 0.000 0.875 107 D CB 0.076 40.899 40.800 0.038 0.000 0.928 107 D HN 0.209 nan 8.370 nan 0.000 0.454 108 E N -0.020 120.167 120.200 -0.023 0.000 2.216 108 E HA -0.023 4.327 4.350 0.000 0.000 0.192 108 E C 0.856 177.403 176.600 -0.089 0.000 0.988 108 E CA 0.243 56.615 56.400 -0.046 0.000 0.834 108 E CB -0.021 29.654 29.700 -0.041 0.000 0.772 108 E HN 0.158 nan 8.360 nan 0.000 0.479 109 R N 2.033 122.482 120.500 -0.084 0.000 2.758 109 R HA 0.012 4.352 4.340 0.000 0.000 0.263 109 R C 0.760 176.979 176.300 -0.135 0.000 1.010 109 R CA 0.112 56.149 56.100 -0.105 0.000 1.114 109 R CB 0.015 30.257 30.300 -0.098 0.000 0.985 109 R HN 0.064 nan 8.270 nan 0.000 0.439 110 N N -0.240 118.346 118.700 -0.190 0.000 2.285 110 N HA 0.433 5.173 4.740 0.000 0.000 0.262 110 N C -0.800 174.572 175.510 -0.231 0.000 1.299 110 N CA 0.291 53.170 53.050 -0.284 0.000 0.930 110 N CB 0.609 38.904 38.487 -0.319 0.000 1.157 110 N HN 0.585 nan 8.380 nan 0.000 0.532 111 A N -0.035 122.595 122.820 -0.317 0.000 2.574 111 A HA 0.620 4.940 4.320 0.000 0.000 0.297 111 A C -1.478 175.935 177.584 -0.284 0.000 1.062 111 A CA -0.638 51.272 52.037 -0.212 0.000 0.686 111 A CB 0.664 19.591 19.000 -0.123 0.000 1.285 111 A HN 0.445 nan 8.150 nan 0.000 0.403 112 F N 0.707 120.660 119.950 0.005 0.000 2.397 112 F HA 0.718 5.245 4.527 0.000 0.000 0.331 112 F C 0.186 175.990 175.800 0.006 0.000 1.090 112 F CA -0.401 57.608 58.000 0.015 0.000 1.065 112 F CB 1.755 40.775 39.000 0.032 0.000 1.184 112 F HN 0.554 nan 8.300 nan 0.000 0.499 113 L N 3.824 125.184 121.223 0.227 0.000 2.493 113 L HA 0.490 4.830 4.340 0.000 0.000 0.265 113 L C -1.577 175.419 176.870 0.209 0.000 0.954 113 L CA -0.460 54.472 54.840 0.154 0.000 0.844 113 L CB 1.627 43.730 42.059 0.073 0.000 1.302 113 L HN 0.629 nan 8.230 nan 0.000 0.405 114 E N 4.528 124.835 120.200 0.179 0.000 2.317 114 E HA 0.568 4.918 4.350 0.000 0.000 0.270 114 E C -1.504 175.195 176.600 0.164 0.000 0.885 114 E CA -0.835 55.658 56.400 0.155 0.000 0.760 114 E CB 2.728 32.488 29.700 0.101 0.000 1.227 114 E HN 0.295 nan 8.360 nan 0.000 0.434 115 V N 2.003 121.993 119.914 0.127 0.000 2.448 115 V HA 0.498 4.618 4.120 0.000 0.000 0.295 115 V C 0.037 176.185 176.094 0.089 0.000 1.025 115 V CA -0.755 61.616 62.300 0.118 0.000 0.859 115 V CB 1.384 33.257 31.823 0.083 0.000 0.988 115 V HN 0.514 nan 8.190 nan 0.000 0.431 116 R N 2.279 122.846 120.500 0.112 0.000 2.664 116 R HA 0.827 5.167 4.340 0.000 0.000 0.286 116 R C -0.310 176.059 176.300 0.116 0.000 0.967 116 R CA -0.425 55.737 56.100 0.103 0.000 0.933 116 R CB 2.061 32.420 30.300 0.098 0.000 1.146 116 R HN 0.855 nan 8.270 nan 0.000 0.468 117 A N 1.200 124.082 122.820 0.103 0.000 2.306 117 A HA 0.711 5.031 4.320 0.000 0.000 0.314 117 A C 0.026 177.666 177.584 0.093 0.000 1.164 117 A CA -0.074 52.026 52.037 0.106 0.000 0.822 117 A CB 1.367 20.422 19.000 0.090 0.000 1.130 117 A HN 0.851 nan 8.150 nan 0.000 0.496 118 G N -0.172 108.686 108.800 0.098 0.000 3.382 118 G HA2 0.449 4.409 3.960 0.000 0.000 0.183 118 G HA3 0.449 4.409 3.960 0.000 0.000 0.183 118 G C 0.076 175.024 174.900 0.079 0.000 1.246 118 G CA 0.163 45.314 45.100 0.084 0.000 0.828 118 G HN 0.744 nan 8.290 nan 0.000 0.728 119 T N 1.126 115.729 114.554 0.082 0.000 2.923 119 T HA 0.401 4.751 4.350 0.000 0.000 0.309 119 T C 0.606 175.362 174.700 0.092 0.000 1.059 119 T CA 1.914 64.064 62.100 0.083 0.000 1.133 119 T CB -0.368 68.550 68.868 0.083 0.000 1.053 119 T HN 2.018 nan 8.240 nan 0.000 0.530 120 G N 1.746 110.615 108.800 0.116 0.000 2.675 120 G HA2 0.210 4.170 3.960 0.000 0.000 0.686 120 G HA3 0.210 4.170 3.960 0.000 0.000 0.686 120 G C 0.282 175.224 174.900 0.069 0.000 1.215 120 G CA -0.357 44.831 45.100 0.146 0.000 0.777 120 G HN 0.989 nan 8.290 nan 0.000 0.638 121 G N -0.766 108.061 108.800 0.045 0.000 2.711 121 G HA2 0.363 4.323 3.960 0.000 0.000 0.186 121 G HA3 0.363 4.323 3.960 0.000 0.000 0.186 121 G C 0.907 175.803 174.900 -0.008 0.000 1.635 121 G CA 0.799 45.914 45.100 0.026 0.000 1.065 121 G HN 0.751 nan 8.290 nan 0.000 0.545 122 D N -0.278 120.118 120.400 -0.006 0.000 2.392 122 D HA -0.051 4.589 4.640 0.000 0.000 0.228 122 D C 2.146 178.424 176.300 -0.037 0.000 1.003 122 D CA 0.201 54.204 54.000 0.004 0.000 0.917 122 D CB 0.151 40.978 40.800 0.045 0.000 0.890 122 D HN 0.277 nan 8.370 nan 0.000 0.532 123 E N 0.806 120.939 120.200 -0.111 0.000 2.051 123 E HA -0.164 4.186 4.350 0.000 0.000 0.192 123 E C 1.987 178.539 176.600 -0.080 0.000 0.991 123 E CA 0.735 57.025 56.400 -0.184 0.000 0.799 123 E CB -0.021 29.387 29.700 -0.486 0.000 0.748 123 E HN 0.206 nan 8.360 nan 0.000 0.449 124 A N 1.379 124.173 122.820 -0.043 0.000 1.865 124 A HA -0.166 4.154 4.320 0.000 0.000 0.217 124 A C 2.455 180.105 177.584 0.109 0.000 1.191 124 A CA 2.576 54.646 52.037 0.055 0.000 0.623 124 A CB -0.872 18.167 19.000 0.065 0.000 0.826 124 A HN 0.318 nan 8.150 nan 0.000 0.444 125 A N -0.651 122.211 122.820 0.070 0.000 1.986 125 A HA -0.123 4.197 4.320 0.000 0.000 0.220 125 A C 2.194 179.827 177.584 0.083 0.000 1.171 125 A CA 1.590 53.672 52.037 0.075 0.000 0.640 125 A CB -0.619 18.400 19.000 0.032 0.000 0.811 125 A HN 0.530 nan 8.150 nan 0.000 0.451 126 L N -2.307 118.952 121.223 0.061 0.000 2.131 126 L HA -0.138 4.202 4.340 0.000 0.000 0.210 126 L C 2.299 179.235 176.870 0.110 0.000 1.092 126 L CA 1.375 56.249 54.840 0.058 0.000 0.759 126 L CB -0.229 41.841 42.059 0.018 0.000 0.903 126 L HN 0.525 nan 8.230 nan 0.000 0.435 127 F N -0.240 119.693 119.950 -0.028 0.000 2.615 127 F HA 0.037 4.564 4.527 0.000 0.000 0.297 127 F C 2.203 177.989 175.800 -0.023 0.000 1.124 127 F CA 0.585 58.561 58.000 -0.041 0.000 1.451 127 F CB -0.163 38.809 39.000 -0.046 0.000 1.103 127 F HN 0.010 nan 8.300 nan 0.000 0.569 128 A N 0.279 123.135 122.820 0.060 0.000 1.902 128 A HA -0.041 4.279 4.320 0.000 0.000 0.217 128 A C 2.531 180.085 177.584 -0.050 0.000 1.181 128 A CA 1.678 53.718 52.037 0.005 0.000 0.623 128 A CB -1.669 17.399 19.000 0.114 0.000 0.818 128 A HN 0.446 nan 8.150 nan 0.000 0.443 129 G N 0.182 109.024 108.800 0.071 0.000 2.511 129 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 129 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 129 G C 1.127 175.981 174.900 -0.077 0.000 1.218 129 G CA 1.241 46.406 45.100 0.107 0.000 0.788 129 G HN 0.450 nan 8.290 nan 0.000 0.560 130 D N 0.476 120.752 120.400 -0.206 0.000 2.126 130 D HA -0.139 4.501 4.640 0.000 0.000 0.190 130 D C 2.552 178.522 176.300 -0.551 0.000 1.001 130 D CA 0.699 54.492 54.000 -0.346 0.000 0.841 130 D CB -0.581 39.975 40.800 -0.406 0.000 0.949 130 D HN 0.275 nan 8.370 nan 0.000 0.446 131 L N -0.436 120.267 121.223 -0.867 0.000 1.990 131 L HA -0.210 4.131 4.340 0.000 0.000 0.213 131 L C 2.443 178.841 176.870 -0.785 0.000 1.072 131 L CA 1.204 55.474 54.840 -0.951 0.000 0.755 131 L CB -0.352 41.170 42.059 -0.895 0.000 0.889 131 L HN 0.002 nan 8.230 nan 0.000 0.432 132 F N 0.327 119.932 119.950 -0.575 0.000 2.161 132 F HA -0.267 4.260 4.527 0.000 0.000 0.300 132 F C 2.749 178.401 175.800 -0.247 0.000 1.089 132 F CA 1.633 59.417 58.000 -0.361 0.000 1.282 132 F CB -0.148 38.673 39.000 -0.297 0.000 1.010 132 F HN -0.062 nan 8.300 nan 0.000 0.485 133 R N 0.447 120.836 120.500 -0.185 0.000 2.082 133 R HA -0.247 4.093 4.340 0.000 0.000 0.228 133 R C 2.512 178.668 176.300 -0.240 0.000 1.140 133 R CA 2.113 58.101 56.100 -0.186 0.000 0.920 133 R CB -0.787 29.459 30.300 -0.091 0.000 0.828 133 R HN 0.411 nan 8.270 nan 0.000 0.430 134 M N 0.003 119.449 119.600 -0.257 0.000 2.152 134 M HA -0.322 4.158 4.480 0.000 0.000 0.251 134 M C 1.635 177.900 176.300 -0.058 0.000 1.080 134 M CA 2.040 57.217 55.300 -0.206 0.000 1.079 134 M CB -0.398 31.997 32.600 -0.342 0.000 1.317 134 M HN 0.279 nan 8.290 nan 0.000 0.404 135 Y N 0.191 120.374 120.300 -0.195 0.000 2.133 135 Y HA -0.108 4.442 4.550 0.000 0.000 0.287 135 Y C 2.877 178.702 175.900 -0.126 0.000 1.134 135 Y CA 1.646 59.673 58.100 -0.121 0.000 1.133 135 Y CB -1.346 37.004 38.460 -0.183 0.000 0.987 135 Y HN 0.357 nan 8.280 nan 0.000 0.502 136 S N 0.003 115.601 115.700 -0.170 0.000 2.399 136 S HA -0.141 4.330 4.470 0.000 0.000 0.231 136 S C 1.967 176.498 174.600 -0.115 0.000 1.022 136 S CA 0.835 58.905 58.200 -0.216 0.000 0.983 136 S CB -0.159 62.795 63.200 -0.410 0.000 0.803 136 S HN 0.368 nan 8.310 nan 0.000 0.480 137 R N -0.239 120.212 120.500 -0.081 0.000 2.235 137 R HA 0.028 4.368 4.340 0.000 0.000 0.213 137 R C 1.855 178.148 176.300 -0.012 0.000 1.059 137 R CA 0.756 56.827 56.100 -0.049 0.000 0.997 137 R CB -0.359 29.917 30.300 -0.040 0.000 0.884 137 R HN 0.581 nan 8.270 nan 0.000 0.462 138 Y N 0.709 120.934 120.300 -0.125 0.000 2.343 138 Y HA 0.181 4.731 4.550 0.000 0.000 0.294 138 Y C 2.129 177.863 175.900 -0.275 0.000 1.122 138 Y CA 0.558 58.559 58.100 -0.165 0.000 1.173 138 Y CB -0.290 38.105 38.460 -0.108 0.000 1.077 138 Y HN -0.049 nan 8.280 nan 0.000 0.542 139 A N 0.234 122.827 122.820 -0.378 0.000 2.070 139 A HA -0.129 4.191 4.320 0.000 0.000 0.220 139 A C 2.134 179.489 177.584 -0.382 0.000 1.159 139 A CA 1.727 53.492 52.037 -0.453 0.000 0.656 139 A CB -0.534 18.465 19.000 -0.002 0.000 0.800 139 A HN 0.504 nan 8.150 nan 0.000 0.453 140 E N 0.134 120.175 120.200 -0.264 0.000 2.060 140 E HA 0.018 4.369 4.350 0.000 0.000 0.189 140 E C 2.253 178.709 176.600 -0.240 0.000 0.974 140 E CA 1.011 57.299 56.400 -0.187 0.000 0.808 140 E CB -0.412 29.220 29.700 -0.114 0.000 0.768 140 E HN 0.416 nan 8.360 nan 0.000 0.453 141 A N 1.831 124.497 122.820 -0.257 0.000 2.054 141 A HA -0.223 4.098 4.320 0.000 0.000 0.223 141 A C 1.856 179.257 177.584 -0.305 0.000 1.169 141 A CA 2.015 53.914 52.037 -0.230 0.000 0.655 141 A CB -0.553 18.338 19.000 -0.182 0.000 0.812 141 A HN 0.308 nan 8.150 nan 0.000 0.462 142 R N -2.916 117.282 120.500 -0.503 0.000 2.748 142 R HA 0.509 4.849 4.340 0.000 0.000 0.395 142 R C 0.308 176.344 176.300 -0.440 0.000 1.128 142 R CA -0.503 55.281 56.100 -0.528 0.000 1.042 142 R CB -0.087 29.741 30.300 -0.788 0.000 1.392 142 R HN 0.016 nan 8.270 nan 0.000 0.582 143 R N 0.788 121.142 120.500 -0.245 0.000 3.225 143 R HA -0.171 4.169 4.340 0.000 0.000 0.245 143 R C -1.364 175.002 176.300 0.109 0.000 0.928 143 R CA 0.548 56.606 56.100 -0.069 0.000 0.632 143 R CB -1.295 28.989 30.300 -0.027 0.000 1.038 143 R HN 0.493 nan 8.270 nan 0.000 0.461 144 W N 0.306 121.522 121.300 -0.141 0.000 2.448 144 W HA 0.433 5.094 4.660 0.000 0.000 0.339 144 W C 0.771 177.223 176.519 -0.111 0.000 1.124 144 W CA -1.047 56.218 57.345 -0.134 0.000 1.262 144 W CB 0.557 29.915 29.460 -0.170 0.000 1.251 144 W HN 0.044 nan 8.180 nan 0.000 0.597 145 R N 1.750 122.312 120.500 0.103 0.000 2.248 145 R HA 0.294 4.634 4.340 0.000 0.000 0.337 145 R C -0.391 175.918 176.300 0.014 0.000 1.106 145 R CA -0.355 55.761 56.100 0.027 0.000 0.959 145 R CB 0.638 30.925 30.300 -0.022 0.000 1.075 145 R HN 0.230 nan 8.270 nan 0.000 0.480 146 V N 3.604 123.535 119.914 0.028 0.000 2.383 146 V HA 0.313 4.433 4.120 0.000 0.000 0.275 146 V C -0.549 175.568 176.094 0.038 0.000 1.036 146 V CA -0.209 62.105 62.300 0.023 0.000 0.889 146 V CB 1.389 33.210 31.823 -0.003 0.000 0.985 146 V HN 0.800 nan 8.190 nan 0.000 0.459 147 E N 6.742 126.975 120.200 0.054 0.000 2.265 147 E HA 0.419 4.769 4.350 0.000 0.000 0.262 147 E C -0.786 175.882 176.600 0.112 0.000 0.889 147 E CA -0.776 55.666 56.400 0.070 0.000 0.789 147 E CB 1.705 31.426 29.700 0.035 0.000 1.221 147 E HN 0.807 nan 8.360 nan 0.000 0.414 148 I N 3.862 124.507 120.570 0.125 0.000 3.060 148 I HA 0.020 4.190 4.170 0.000 0.000 0.285 148 I C 1.062 177.219 176.117 0.067 0.000 1.190 148 I CA 0.421 61.783 61.300 0.102 0.000 1.363 148 I CB 0.447 38.475 38.000 0.046 0.000 1.396 148 I HN 0.759 nan 8.210 nan 0.000 0.607 149 M N 2.031 121.656 119.600 0.043 0.000 2.439 149 M HA 0.138 4.618 4.480 0.000 0.000 0.435 149 M C -0.323 175.966 176.300 -0.018 0.000 1.072 149 M CA 0.293 55.610 55.300 0.030 0.000 0.953 149 M CB 0.978 33.625 32.600 0.078 0.000 1.896 149 M HN 0.558 nan 8.290 nan 0.000 0.632 150 S N 0.375 116.051 115.700 -0.039 0.000 2.697 150 S HA 0.758 5.228 4.470 0.000 0.000 0.313 150 S C -2.064 172.496 174.600 -0.066 0.000 0.954 150 S CA -0.355 57.805 58.200 -0.067 0.000 0.831 150 S CB 0.861 64.027 63.200 -0.056 0.000 1.030 150 S HN 0.295 nan 8.310 nan 0.000 0.466 151 A N 2.691 125.484 122.820 -0.045 0.000 2.449 151 A HA 0.858 5.178 4.320 0.000 0.000 0.302 151 A C -0.672 176.956 177.584 0.073 0.000 1.048 151 A CA -0.637 51.422 52.037 0.037 0.000 0.708 151 A CB 2.058 21.114 19.000 0.094 0.000 1.274 151 A HN 0.906 nan 8.150 nan 0.000 0.410 152 S N 2.018 117.805 115.700 0.144 0.000 2.532 152 S HA 0.227 4.697 4.470 0.000 0.000 0.256 152 S C -0.439 174.142 174.600 -0.031 0.000 1.298 152 S CA -0.497 57.749 58.200 0.076 0.000 1.166 152 S CB 0.572 63.827 63.200 0.093 0.000 1.022 152 S HN 0.688 nan 8.310 nan 0.000 0.480 153 E N 2.442 122.574 120.200 -0.113 0.000 2.868 153 E HA -0.041 4.309 4.350 0.000 0.000 0.246 153 E C 0.963 177.432 176.600 -0.218 0.000 0.962 153 E CA 0.195 56.438 56.400 -0.263 0.000 0.955 153 E CB 0.393 29.994 29.700 -0.165 0.000 0.903 153 E HN 0.768 nan 8.360 nan 0.000 0.524 154 G N 3.434 112.053 108.800 -0.302 0.000 2.391 154 G HA2 -0.166 3.794 3.960 0.000 0.000 0.234 154 G HA3 -0.166 3.794 3.960 0.000 0.000 0.234 154 G C 0.833 175.658 174.900 -0.125 0.000 1.284 154 G CA -0.275 44.727 45.100 -0.164 0.000 0.873 154 G HN 0.658 nan 8.290 nan 0.000 0.549 155 E N 0.363 120.514 120.200 -0.081 0.000 2.501 155 E HA -0.152 4.198 4.350 0.000 0.000 0.203 155 E C 0.165 176.607 176.600 -0.262 0.000 1.072 155 E CA 0.744 57.066 56.400 -0.130 0.000 0.885 155 E CB 0.075 29.741 29.700 -0.056 0.000 0.813 155 E HN 0.634 nan 8.360 nan 0.000 0.556 156 H N -2.133 116.898 119.070 -0.065 0.000 3.346 156 H HA 0.189 4.745 4.556 0.000 0.000 0.253 156 H C -0.006 175.277 175.328 -0.075 0.000 1.204 156 H CA 0.642 56.655 56.048 -0.059 0.000 0.996 156 H CB 0.842 30.578 29.762 -0.043 0.000 2.713 156 H HN 0.183 nan 8.280 nan 0.000 0.690 157 G N 0.396 109.175 108.800 -0.036 0.000 2.468 157 G HA2 0.072 4.032 3.960 0.000 0.000 0.143 157 G HA3 0.072 4.032 3.960 0.000 0.000 0.143 157 G C 0.250 175.069 174.900 -0.135 0.000 1.065 157 G CA 0.007 45.058 45.100 -0.082 0.000 0.776 157 G HN 0.758 nan 8.290 nan 0.000 0.486 158 G N -1.008 107.639 108.800 -0.254 0.000 2.793 158 G HA2 0.707 4.667 3.960 0.000 0.000 0.248 158 G HA3 0.707 4.667 3.960 0.000 0.000 0.248 158 G C -1.696 172.844 174.900 -0.600 0.000 1.198 158 G CA -0.721 44.222 45.100 -0.262 0.000 0.865 158 G HN 0.639 nan 8.290 nan 0.000 0.534 159 Y N 0.278 120.554 120.300 -0.040 0.000 2.332 159 Y HA 0.451 5.001 4.550 0.000 0.000 0.325 159 Y C 1.088 176.971 175.900 -0.029 0.000 1.054 159 Y CA -0.817 57.247 58.100 -0.060 0.000 1.119 159 Y CB 2.664 41.048 38.460 -0.127 0.000 1.168 159 Y HN 0.559 nan 8.280 nan 0.000 0.439 160 K N 1.260 121.715 120.400 0.093 0.000 2.103 160 K HA 0.026 4.346 4.320 0.000 0.000 0.204 160 K C -0.032 176.625 176.600 0.094 0.000 1.052 160 K CA 1.392 57.726 56.287 0.079 0.000 0.945 160 K CB 0.462 32.997 32.500 0.059 0.000 0.722 160 K HN 0.656 nan 8.250 nan 0.000 0.443 161 E N -0.465 119.798 120.200 0.106 0.000 2.450 161 E HA 0.421 4.771 4.350 0.000 0.000 0.272 161 E C -1.395 175.220 176.600 0.025 0.000 0.967 161 E CA -0.943 55.498 56.400 0.069 0.000 0.818 161 E CB 1.988 31.726 29.700 0.064 0.000 1.401 161 E HN 0.126 nan 8.360 nan 0.000 0.450 162 I N 0.981 121.506 120.570 -0.076 0.000 2.667 162 I HA 0.286 4.456 4.170 0.000 0.000 0.291 162 I C -2.218 173.803 176.117 -0.161 0.000 1.722 162 I CA -0.007 61.115 61.300 -0.296 0.000 1.075 162 I CB 0.861 38.406 38.000 -0.758 0.000 1.591 162 I HN 0.514 nan 8.210 nan 0.000 0.471 163 I N 7.409 127.923 120.570 -0.092 0.000 2.529 163 I HA 0.872 5.042 4.170 0.000 0.000 0.284 163 I C -0.724 175.489 176.117 0.160 0.000 1.088 163 I CA -0.166 61.180 61.300 0.077 0.000 1.062 163 I CB 1.329 39.370 38.000 0.068 0.000 1.218 163 I HN 0.872 nan 8.210 nan 0.000 0.442 164 A N 6.857 129.851 122.820 0.289 0.000 2.256 164 A HA 0.569 4.890 4.320 0.000 0.000 0.318 164 A C -0.622 177.087 177.584 0.209 0.000 1.103 164 A CA -0.685 51.517 52.037 0.276 0.000 0.860 164 A CB 1.149 20.357 19.000 0.346 0.000 1.182 164 A HN 0.686 nan 8.150 nan 0.000 0.501 165 K N 2.200 122.662 120.400 0.103 0.000 2.530 165 K HA 0.438 4.758 4.320 0.000 0.000 0.230 165 K C -1.155 175.366 176.600 -0.132 0.000 1.002 165 K CA -0.200 56.035 56.287 -0.087 0.000 1.014 165 K CB 0.130 32.569 32.500 -0.101 0.000 1.286 165 K HN 0.677 nan 8.250 nan 0.000 0.480 166 I N 1.787 122.269 120.570 -0.146 0.000 2.638 166 I HA 0.092 4.262 4.170 0.000 0.000 0.286 166 I C 0.053 176.002 176.117 -0.279 0.000 1.088 166 I CA -0.014 61.204 61.300 -0.137 0.000 1.397 166 I CB 1.453 39.403 38.000 -0.084 0.000 1.414 166 I HN 0.462 nan 8.210 nan 0.000 0.566 167 S N 2.420 117.957 115.700 -0.270 0.000 2.546 167 S HA 0.867 5.337 4.470 0.000 0.000 0.272 167 S C -0.246 174.081 174.600 -0.455 0.000 1.140 167 S CA -0.636 57.350 58.200 -0.357 0.000 0.920 167 S CB 2.185 65.255 63.200 -0.218 0.000 1.083 167 S HN 1.111 nan 8.310 nan 0.000 0.476 168 G N 1.604 110.063 108.800 -0.567 0.000 2.337 168 G HA2 0.328 4.289 3.960 0.000 0.000 0.298 168 G HA3 0.328 4.289 3.960 0.000 0.000 0.298 168 G C -2.363 172.266 174.900 -0.452 0.000 1.335 168 G CA -0.914 43.891 45.100 -0.492 0.000 0.875 168 G HN 0.530 nan 8.290 nan 0.000 0.579 169 D N -0.204 120.079 120.400 -0.194 0.000 2.344 169 D HA 0.453 5.094 4.640 0.000 0.000 0.244 169 D C 1.290 177.519 176.300 -0.119 0.000 1.134 169 D CA 1.173 55.098 54.000 -0.125 0.000 0.930 169 D CB 1.008 41.796 40.800 -0.019 0.000 1.175 169 D HN 1.712 nan 8.370 nan 0.000 0.437 170 G N 0.203 108.954 108.800 -0.082 0.000 2.386 170 G HA2 -0.217 3.743 3.960 0.000 0.000 0.295 170 G HA3 -0.217 3.743 3.960 0.000 0.000 0.295 170 G C 0.785 175.634 174.900 -0.085 0.000 0.979 170 G CA 0.344 45.433 45.100 -0.018 0.000 1.193 170 G HN 0.336 nan 8.290 nan 0.000 0.508 171 V N -0.091 119.640 119.914 -0.306 0.000 2.423 171 V HA 0.015 4.135 4.120 0.000 0.000 0.233 171 V C 2.093 178.078 176.094 -0.183 0.000 1.067 171 V CA 1.901 63.876 62.300 -0.541 0.000 1.073 171 V CB -1.084 30.239 31.823 -0.834 0.000 0.715 171 V HN 0.571 nan 8.190 nan 0.000 0.485 172 Y N 1.929 122.093 120.300 -0.228 0.000 2.030 172 Y HA -0.305 4.245 4.550 0.000 0.000 0.272 172 Y C 2.201 178.020 175.900 -0.136 0.000 1.185 172 Y CA 2.195 60.203 58.100 -0.155 0.000 1.120 172 Y CB -0.775 37.608 38.460 -0.127 0.000 0.955 172 Y HN 0.307 nan 8.280 nan 0.000 0.495 173 G N -0.747 108.191 108.800 0.230 0.000 2.615 173 G HA2 -0.255 3.705 3.960 0.000 0.000 0.213 173 G HA3 -0.255 3.705 3.960 0.000 0.000 0.213 173 G C 1.510 176.442 174.900 0.053 0.000 1.135 173 G CA 0.749 45.926 45.100 0.128 0.000 0.772 173 G HN 0.482 nan 8.290 nan 0.000 0.542 174 R N -1.038 119.492 120.500 0.050 0.000 2.469 174 R HA 0.381 4.721 4.340 0.000 0.000 0.250 174 R C 1.266 177.641 176.300 0.124 0.000 0.909 174 R CA -0.021 56.176 56.100 0.161 0.000 1.050 174 R CB 0.198 30.688 30.300 0.316 0.000 1.256 174 R HN 0.324 nan 8.270 nan 0.000 0.550 175 L N 0.695 121.880 121.223 -0.064 0.000 3.039 175 L HA 0.209 4.549 4.340 0.000 0.000 0.269 175 L C 1.527 178.220 176.870 -0.296 0.000 1.169 175 L CA -0.112 54.653 54.840 -0.126 0.000 0.986 175 L CB 0.457 42.428 42.059 -0.147 0.000 1.377 175 L HN 0.066 nan 8.230 nan 0.000 0.575 176 K N 0.944 121.017 120.400 -0.544 0.000 2.015 176 K HA -0.225 4.096 4.320 0.000 0.000 0.216 176 K C 1.749 178.124 176.600 -0.376 0.000 1.052 176 K CA 1.849 57.728 56.287 -0.679 0.000 0.937 176 K CB -0.890 31.148 32.500 -0.770 0.000 0.719 176 K HN 0.000 nan 8.250 nan 0.000 0.446 177 F N 2.008 121.898 119.950 -0.101 0.000 2.225 177 F HA -0.151 4.376 4.527 0.000 0.000 0.302 177 F C 2.150 177.951 175.800 0.001 0.000 1.068 177 F CA 1.454 59.424 58.000 -0.050 0.000 1.327 177 F CB -0.772 38.206 39.000 -0.037 0.000 1.043 177 F HN 0.144 nan 8.300 nan 0.000 0.506 178 E N 0.243 120.525 120.200 0.137 0.000 2.515 178 E HA -0.025 4.325 4.350 0.000 0.000 0.201 178 E C 0.758 177.521 176.600 0.271 0.000 1.071 178 E CA 0.161 56.685 56.400 0.207 0.000 0.880 178 E CB -0.314 29.398 29.700 0.021 0.000 0.828 178 E HN 0.130 nan 8.360 nan 0.000 0.540 179 S N -0.736 115.039 115.700 0.124 0.000 2.593 179 S HA 0.547 5.018 4.470 0.000 0.000 0.269 179 S C 0.633 175.307 174.600 0.123 0.000 1.334 179 S CA 0.192 58.464 58.200 0.119 0.000 1.015 179 S CB 1.046 64.268 63.200 0.036 0.000 0.912 179 S HN 0.495 nan 8.310 nan 0.000 0.541 180 G N 0.713 109.581 108.800 0.114 0.000 2.408 180 G HA2 0.241 4.202 3.960 0.000 0.000 0.204 180 G HA3 0.241 4.202 3.960 0.000 0.000 0.204 180 G C -0.267 174.659 174.900 0.044 0.000 1.186 180 G CA -0.454 44.677 45.100 0.052 0.000 1.139 180 G HN 1.126 nan 8.290 nan 0.000 0.563 181 G N -0.516 108.242 108.800 -0.069 0.000 2.452 181 G HA2 0.680 4.640 3.960 0.000 0.000 0.324 181 G HA3 0.680 4.640 3.960 0.000 0.000 0.324 181 G C -1.073 173.683 174.900 -0.240 0.000 1.214 181 G CA -0.356 44.724 45.100 -0.033 0.000 0.947 181 G HN 0.743 nan 8.290 nan 0.000 0.478 182 H N 1.013 120.217 119.070 0.223 0.000 2.609 182 H HA 0.397 4.953 4.556 0.000 0.000 0.344 182 H C -0.523 174.984 175.328 0.297 0.000 1.040 182 H CA -0.544 55.712 56.048 0.347 0.000 1.216 182 H CB 2.623 32.667 29.762 0.470 0.000 1.529 182 H HN 0.538 nan 8.280 nan 0.000 0.519 183 R N 2.764 123.460 120.500 0.326 0.000 2.514 183 R HA 0.516 4.856 4.340 0.000 0.000 0.301 183 R C -1.234 175.112 176.300 0.076 0.000 0.962 183 R CA -0.717 55.478 56.100 0.159 0.000 0.882 183 R CB 1.129 31.501 30.300 0.120 0.000 1.143 183 R HN 0.330 nan 8.270 nan 0.000 0.452 184 V N 2.384 122.185 119.914 -0.188 0.000 2.667 184 V HA 0.477 4.597 4.120 0.000 0.000 0.308 184 V C -0.577 175.474 176.094 -0.071 0.000 1.048 184 V CA -0.948 61.171 62.300 -0.303 0.000 0.928 184 V CB 1.748 33.035 31.823 -0.893 0.000 1.004 184 V HN 0.784 nan 8.190 nan 0.000 0.444 185 Q N 3.781 123.610 119.800 0.049 0.000 2.533 185 Q HA 0.519 4.859 4.340 0.000 0.000 0.251 185 Q C -0.721 175.337 176.000 0.097 0.000 0.966 185 Q CA -0.571 55.279 55.803 0.079 0.000 0.714 185 Q CB 2.548 31.350 28.738 0.106 0.000 1.284 185 Q HN 0.938 nan 8.270 nan 0.000 0.478 186 R N -0.961 119.524 120.500 -0.025 0.000 2.922 186 R HA 0.744 5.084 4.340 0.000 0.000 0.256 186 R C -0.718 175.554 176.300 -0.047 0.000 1.138 186 R CA -0.844 55.186 56.100 -0.117 0.000 0.995 186 R CB 1.130 31.154 30.300 -0.460 0.000 1.226 186 R HN 0.180 nan 8.270 nan 0.000 0.481 187 V N -1.163 118.717 119.914 -0.057 0.000 2.275 187 V HA 0.413 4.534 4.120 0.000 0.000 0.272 187 V C -2.456 173.612 176.094 -0.044 0.000 1.028 187 V CA -2.287 60.003 62.300 -0.016 0.000 0.810 187 V CB 0.355 32.181 31.823 0.005 0.000 1.043 187 V HN 0.614 nan 8.190 nan 0.000 0.453 188 P HA 0.112 nan 4.420 nan 0.000 0.264 188 P C 1.052 178.327 177.300 -0.041 0.000 1.179 188 P CA 0.622 63.687 63.100 -0.058 0.000 0.763 188 P CB 0.892 32.565 31.700 -0.045 0.000 0.806 189 A N 2.405 125.197 122.820 -0.048 0.000 2.119 189 A HA -0.079 4.241 4.320 0.000 0.000 0.217 189 A C 1.607 179.172 177.584 -0.031 0.000 1.153 189 A CA 1.672 53.688 52.037 -0.034 0.000 0.692 189 A CB -1.148 17.832 19.000 -0.033 0.000 0.799 189 A HN 0.611 nan 8.150 nan 0.000 0.458 190 T N -1.742 112.789 114.554 -0.039 0.000 3.324 190 T HA 0.338 4.688 4.350 0.000 0.000 0.250 190 T C -0.060 174.627 174.700 -0.021 0.000 1.059 190 T CA 0.357 62.434 62.100 -0.039 0.000 0.951 190 T CB -0.343 68.490 68.868 -0.058 0.000 1.030 190 T HN 0.468 nan 8.240 nan 0.000 0.576 191 E N -0.811 119.381 120.200 -0.013 0.000 2.321 191 E HA 0.605 4.955 4.350 0.000 0.000 0.278 191 E C 0.086 176.685 176.600 -0.003 0.000 0.902 191 E CA -0.715 55.684 56.400 -0.002 0.000 0.758 191 E CB 1.663 31.370 29.700 0.012 0.000 1.213 191 E HN -0.097 nan 8.360 nan 0.000 0.426 192 S N 2.714 118.414 115.700 -0.001 0.000 2.575 192 S HA 0.008 4.478 4.470 0.000 0.000 0.230 192 S C 1.154 175.755 174.600 0.002 0.000 1.062 192 S CA 0.427 58.626 58.200 -0.000 0.000 0.913 192 S CB 0.028 63.226 63.200 -0.002 0.000 0.837 192 S HN 0.642 nan 8.310 nan 0.000 0.487 193 Q N 0.943 120.744 119.800 0.002 0.000 2.515 193 Q HA -0.033 4.307 4.340 0.000 0.000 0.215 193 Q C 1.058 177.061 176.000 0.004 0.000 0.983 193 Q CA 1.035 56.839 55.803 0.002 0.000 0.905 193 Q CB -0.499 28.239 28.738 0.000 0.000 0.961 193 Q HN 0.651 nan 8.270 nan 0.000 0.503 194 G N 1.083 109.887 108.800 0.006 0.000 2.179 194 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 194 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 194 G C -0.094 174.814 174.900 0.013 0.000 1.010 194 G CA 0.491 45.597 45.100 0.010 0.000 0.736 194 G HN 0.346 nan 8.290 nan 0.000 0.513 195 R N 0.631 121.137 120.500 0.011 0.000 2.308 195 R HA 0.540 4.880 4.340 0.000 0.000 0.305 195 R C 1.544 177.856 176.300 0.020 0.000 1.053 195 R CA -0.767 55.338 56.100 0.009 0.000 0.957 195 R CB 0.425 30.723 30.300 -0.004 0.000 1.022 195 R HN 0.508 nan 8.270 nan 0.000 0.461 196 I N 1.997 122.582 120.570 0.024 0.000 2.948 196 I HA 0.080 4.250 4.170 0.000 0.000 0.290 196 I C -0.665 175.487 176.117 0.059 0.000 1.226 196 I CA 0.389 61.715 61.300 0.042 0.000 1.413 196 I CB 0.633 38.659 38.000 0.044 0.000 1.352 196 I HN 0.670 nan 8.210 nan 0.000 0.597 197 H N 4.566 123.619 119.070 -0.028 0.000 2.658 197 H HA 0.450 5.007 4.556 0.000 0.000 0.337 197 H C -1.221 174.086 175.328 -0.035 0.000 1.009 197 H CA -0.499 55.531 56.048 -0.030 0.000 1.231 197 H CB 1.270 31.009 29.762 -0.039 0.000 1.508 197 H HN 0.745 nan 8.280 nan 0.000 0.517 198 T N 4.883 119.588 114.554 0.253 0.000 2.727 198 T HA 0.367 4.717 4.350 0.000 0.000 0.298 198 T C -0.221 174.634 174.700 0.259 0.000 0.942 198 T CA -0.371 61.843 62.100 0.189 0.000 0.997 198 T CB 0.046 68.956 68.868 0.071 0.000 0.917 198 T HN 0.591 nan 8.240 nan 0.000 0.487 199 S N 1.800 117.579 115.700 0.131 0.000 2.671 199 S HA 0.958 5.429 4.470 0.000 0.000 0.299 199 S C -0.698 173.922 174.600 0.033 0.000 1.116 199 S CA -1.136 57.107 58.200 0.072 0.000 0.912 199 S CB 2.117 65.289 63.200 -0.047 0.000 1.130 199 S HN 0.875 nan 8.310 nan 0.000 0.501 200 A N -0.207 122.659 122.820 0.076 0.000 2.587 200 A HA 0.804 5.124 4.320 0.000 0.000 0.293 200 A C -1.047 176.644 177.584 0.177 0.000 1.087 200 A CA -0.725 51.385 52.037 0.122 0.000 0.692 200 A CB 0.916 19.988 19.000 0.119 0.000 1.291 200 A HN 0.978 nan 8.150 nan 0.000 0.407 201 C N -0.138 119.317 119.300 0.259 0.000 2.779 201 C HA 0.897 5.357 4.460 0.000 0.000 0.314 201 C C 0.472 175.623 174.990 0.268 0.000 1.231 201 C CA -0.370 58.804 59.018 0.261 0.000 1.652 201 C CB 1.861 29.785 27.740 0.307 0.000 2.198 201 C HN 0.896 nan 8.230 nan 0.000 0.483 202 T N 1.165 115.850 114.554 0.219 0.000 2.925 202 T HA 0.708 5.058 4.350 0.000 0.000 0.285 202 T C -0.934 173.911 174.700 0.242 0.000 1.021 202 T CA -0.278 61.949 62.100 0.210 0.000 1.042 202 T CB 1.363 70.317 68.868 0.144 0.000 1.037 202 T HN 0.483 nan 8.240 nan 0.000 0.481 203 V N 1.904 121.975 119.914 0.262 0.000 2.612 203 V HA 0.717 4.837 4.120 0.000 0.000 0.301 203 V C -0.431 175.772 176.094 0.181 0.000 1.059 203 V CA -0.968 61.489 62.300 0.262 0.000 0.886 203 V CB 1.629 33.691 31.823 0.399 0.000 1.007 203 V HN 1.071 nan 8.190 nan 0.000 0.426 204 A N 4.167 127.071 122.820 0.140 0.000 2.304 204 A HA 0.843 5.163 4.320 0.000 0.000 0.323 204 A C -0.544 177.082 177.584 0.070 0.000 1.195 204 A CA -0.491 51.603 52.037 0.096 0.000 0.826 204 A CB 1.625 20.678 19.000 0.089 0.000 1.184 204 A HN 0.827 nan 8.150 nan 0.000 0.496 205 V N 4.629 124.550 119.914 0.012 0.000 2.361 205 V HA 0.152 4.272 4.120 0.000 0.000 0.252 205 V C 0.267 176.327 176.094 -0.057 0.000 0.986 205 V CA -0.063 62.185 62.300 -0.087 0.000 1.033 205 V CB -0.484 31.184 31.823 -0.258 0.000 1.282 205 V HN 0.980 nan 8.190 nan 0.000 0.514 206 M N 3.581 123.271 119.600 0.150 0.000 2.061 206 M HA 0.304 4.785 4.480 0.000 0.000 0.266 206 M C -2.252 174.365 176.300 0.528 0.000 1.284 206 M CA -0.745 54.755 55.300 0.334 0.000 1.112 206 M CB 0.248 33.008 32.600 0.265 0.000 1.365 206 M HN 0.185 nan 8.290 nan 0.000 0.453 207 P HA 0.259 nan 4.420 nan 0.000 0.301 207 P C -1.718 175.727 177.300 0.242 0.000 1.361 207 P CA -0.564 62.754 63.100 0.363 0.000 0.994 207 P CB 1.428 33.096 31.700 -0.052 0.000 1.234 208 E N 2.757 123.004 120.200 0.078 0.000 2.104 208 E HA 0.245 4.595 4.350 0.000 0.000 0.278 208 E C -0.618 175.976 176.600 -0.010 0.000 1.127 208 E CA -0.381 56.008 56.400 -0.018 0.000 0.897 208 E CB -0.728 28.846 29.700 -0.209 0.000 1.043 208 E HN 0.194 nan 8.360 nan 0.000 0.410 209 L N 3.887 125.134 121.223 0.040 0.000 2.292 209 L HA 0.580 4.920 4.340 0.000 0.000 0.284 209 L C -2.281 174.570 176.870 -0.032 0.000 1.065 209 L CA -2.903 51.909 54.840 -0.047 0.000 0.806 209 L CB 0.134 42.138 42.059 -0.092 0.000 1.175 209 L HN 0.329 nan 8.230 nan 0.000 0.431 210 P HA -0.006 nan 4.420 nan 0.000 0.256 210 P C 0.235 177.518 177.300 -0.030 0.000 1.189 210 P CA 0.278 63.351 63.100 -0.046 0.000 0.808 210 P CB 0.237 31.904 31.700 -0.055 0.000 0.793 211 D N 3.378 123.773 120.400 -0.009 0.000 2.357 211 D HA -0.190 4.450 4.640 0.000 0.000 0.216 211 D C 1.149 177.442 176.300 -0.012 0.000 0.973 211 D CA 1.033 55.033 54.000 0.000 0.000 0.912 211 D CB -0.236 40.574 40.800 0.016 0.000 0.900 211 D HN 0.269 nan 8.370 nan 0.000 0.501 212 A N -0.601 122.207 122.820 -0.020 0.000 2.327 212 A HA 0.097 4.417 4.320 0.000 0.000 0.228 212 A C 1.734 179.301 177.584 -0.027 0.000 1.275 212 A CA 0.016 52.041 52.037 -0.021 0.000 0.875 212 A CB -0.210 18.776 19.000 -0.023 0.000 0.925 212 A HN 0.214 nan 8.150 nan 0.000 0.493 213 E N -0.623 119.557 120.200 -0.034 0.000 2.467 213 E HA 0.165 4.515 4.350 0.000 0.000 0.213 213 E C 0.148 176.723 176.600 -0.041 0.000 0.823 213 E CA -0.150 56.224 56.400 -0.044 0.000 1.233 213 E CB 0.107 29.768 29.700 -0.066 0.000 1.233 213 E HN 0.560 nan 8.360 nan 0.000 0.585 214 L N 4.051 125.253 121.223 -0.035 0.000 2.685 214 L HA -0.094 4.246 4.340 0.000 0.000 0.305 214 L C -1.414 175.442 176.870 -0.023 0.000 1.258 214 L CA -0.024 54.798 54.840 -0.030 0.000 0.876 214 L CB -0.083 41.964 42.059 -0.021 0.000 1.124 214 L HN 0.070 nan 8.230 nan 0.000 0.507 215 P HA 0.005 nan 4.420 nan 0.000 0.253 215 P C -0.330 176.970 177.300 -0.001 0.000 1.508 215 P CA -0.147 62.948 63.100 -0.007 0.000 0.883 215 P CB 0.114 31.816 31.700 0.002 0.000 1.519 216 D N -0.041 120.356 120.400 -0.006 0.000 2.782 216 D HA -0.136 4.504 4.640 0.000 0.000 0.230 216 D C 0.626 176.930 176.300 0.006 0.000 1.165 216 D CA 0.879 54.878 54.000 -0.001 0.000 0.664 216 D CB -1.379 39.423 40.800 0.004 0.000 1.056 216 D HN 0.275 nan 8.370 nan 0.000 0.423 217 V N -0.445 119.468 119.914 -0.002 0.000 1.929 217 V HA 0.024 4.144 4.120 0.000 0.000 0.238 217 V C 1.049 177.151 176.094 0.014 0.000 1.719 217 V CA 0.422 62.733 62.300 0.019 0.000 1.654 217 V CB -0.634 31.181 31.823 -0.013 0.000 1.574 217 V HN 0.330 nan 8.190 nan 0.000 0.497 218 N N 0.967 119.684 118.700 0.027 0.000 2.471 218 N HA 0.230 4.970 4.740 0.000 0.000 0.270 218 N C -2.376 173.155 175.510 0.034 0.000 1.490 218 N CA -0.808 52.259 53.050 0.029 0.000 0.850 218 N CB 0.605 39.095 38.487 0.004 0.000 1.411 218 N HN 0.353 nan 8.380 nan 0.000 0.488 219 P HA 0.026 nan 4.420 nan 0.000 0.200 219 P C 0.827 178.145 177.300 0.029 0.000 1.007 219 P CA 2.310 65.428 63.100 0.030 0.000 0.916 219 P CB 0.160 31.877 31.700 0.029 0.000 0.696 220 A N -1.387 121.452 122.820 0.031 0.000 2.551 220 A HA 0.100 4.420 4.320 0.000 0.000 0.252 220 A C 0.607 178.213 177.584 0.036 0.000 1.199 220 A CA 0.062 52.115 52.037 0.028 0.000 0.972 220 A CB -0.573 18.438 19.000 0.018 0.000 1.153 220 A HN 0.285 nan 8.150 nan 0.000 0.559 221 D N 0.474 120.905 120.400 0.052 0.000 2.348 221 D HA 0.224 4.865 4.640 0.000 0.000 0.248 221 D C 0.113 176.484 176.300 0.119 0.000 1.142 221 D CA 0.270 54.307 54.000 0.062 0.000 0.904 221 D CB -0.595 40.247 40.800 0.070 0.000 0.901 221 D HN 0.327 nan 8.370 nan 0.000 0.523 222 L N -3.515 117.768 121.223 0.100 0.000 2.466 222 L HA 0.528 4.868 4.340 0.000 0.000 0.258 222 L C -0.581 176.326 176.870 0.061 0.000 0.973 222 L CA -1.422 53.485 54.840 0.111 0.000 0.826 222 L CB 1.550 43.678 42.059 0.116 0.000 1.372 222 L HN -0.258 nan 8.230 nan 0.000 0.409 223 R N 2.090 122.623 120.500 0.055 0.000 2.275 223 R HA 0.649 4.989 4.340 0.000 0.000 0.326 223 R C -1.240 175.082 176.300 0.036 0.000 0.973 223 R CA -0.477 55.645 56.100 0.038 0.000 0.854 223 R CB 0.715 31.034 30.300 0.031 0.000 1.156 223 R HN 0.825 nan 8.270 nan 0.000 0.487 224 I N 5.088 125.676 120.570 0.031 0.000 2.322 224 I HA 0.130 4.300 4.170 0.000 0.000 0.292 224 I C 0.087 176.224 176.117 0.034 0.000 1.060 224 I CA 0.031 61.350 61.300 0.032 0.000 1.309 224 I CB 0.822 38.838 38.000 0.026 0.000 1.415 224 I HN 0.459 nan 8.210 nan 0.000 0.492 225 D N 3.798 124.225 120.400 0.045 0.000 2.506 225 D HA 0.359 4.999 4.640 0.000 0.000 0.254 225 D C -0.233 176.111 176.300 0.074 0.000 1.089 225 D CA -0.381 53.648 54.000 0.048 0.000 1.050 225 D CB 2.118 42.942 40.800 0.040 0.000 1.221 225 D HN 0.291 nan 8.370 nan 0.000 0.589 226 T N -0.563 114.036 114.554 0.075 0.000 2.885 226 T HA 0.275 4.626 4.350 0.000 0.000 0.285 226 T C 0.361 175.154 174.700 0.153 0.000 1.019 226 T CA -0.521 61.646 62.100 0.112 0.000 1.010 226 T CB 0.701 69.615 68.868 0.075 0.000 1.022 226 T HN 0.178 nan 8.240 nan 0.000 0.466 227 F N 2.574 122.526 119.950 0.002 0.000 2.187 227 F HA 0.336 4.863 4.527 0.000 0.000 0.295 227 F C 1.705 177.504 175.800 -0.001 0.000 1.091 227 F CA 0.656 58.656 58.000 0.001 0.000 1.308 227 F CB -0.071 38.930 39.000 0.001 0.000 1.030 227 F HN 0.502 nan 8.300 nan 0.000 0.487 228 R N 1.059 121.664 120.500 0.175 0.000 2.955 228 R HA -0.107 4.233 4.340 0.000 0.000 0.334 228 R C 1.524 177.834 176.300 0.017 0.000 0.778 228 R CA 0.458 56.609 56.100 0.084 0.000 1.110 228 R CB -0.218 30.121 30.300 0.065 0.000 0.889 228 R HN 0.295 nan 8.270 nan 0.000 0.396 229 S N 0.738 116.429 115.700 -0.014 0.000 2.488 229 S HA -0.169 4.301 4.470 0.000 0.000 0.246 229 S C 0.699 175.285 174.600 -0.025 0.000 0.992 229 S CA 0.849 59.022 58.200 -0.044 0.000 0.963 229 S CB -0.334 62.838 63.200 -0.048 0.000 0.754 229 S HN 0.760 nan 8.310 nan 0.000 0.519 230 S N -2.031 113.664 115.700 -0.007 0.000 2.690 230 S HA 0.637 5.107 4.470 0.000 0.000 0.264 230 S C -0.518 174.082 174.600 0.001 0.000 1.040 230 S CA -0.658 57.537 58.200 -0.007 0.000 0.869 230 S CB 0.725 63.917 63.200 -0.015 0.000 1.132 230 S HN 1.674 nan 8.310 nan 0.000 0.474 231 G N -0.884 107.912 108.800 -0.007 0.000 2.347 231 G HA2 0.695 4.655 3.960 0.000 0.000 0.303 231 G HA3 0.695 4.655 3.960 0.000 0.000 0.303 231 G C 0.155 175.039 174.900 -0.026 0.000 1.481 231 G CA -0.003 45.094 45.100 -0.006 0.000 0.914 231 G HN 1.707 nan 8.290 nan 0.000 0.638 232 A N -0.647 122.150 122.820 -0.039 0.000 2.030 232 A HA 0.645 4.965 4.320 0.000 0.000 0.215 232 A C 2.128 179.691 177.584 -0.036 0.000 1.164 232 A CA 2.101 54.072 52.037 -0.109 0.000 0.697 232 A CB -0.821 18.041 19.000 -0.231 0.000 0.827 232 A HN 2.935 nan 8.150 nan 0.000 0.457 233 G N -1.524 107.295 108.800 0.032 0.000 2.601 233 G HA2 0.211 4.171 3.960 0.000 0.000 0.252 233 G HA3 0.211 4.171 3.960 0.000 0.000 0.252 233 G C 1.329 176.304 174.900 0.124 0.000 1.294 233 G CA 0.488 45.626 45.100 0.064 0.000 0.912 233 G HN 2.151 nan 8.290 nan 0.000 0.574 234 G N -1.301 107.555 108.800 0.094 0.000 2.629 234 G HA2 -0.291 3.669 3.960 0.000 0.000 0.335 234 G HA3 -0.291 3.669 3.960 0.000 0.000 0.335 234 G C 1.236 176.188 174.900 0.086 0.000 1.347 234 G CA 1.886 47.043 45.100 0.095 0.000 0.979 234 G HN 1.554 nan 8.290 nan 0.000 0.534 235 Q N -1.019 118.808 119.800 0.044 0.000 2.084 235 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 235 Q C 2.323 178.276 176.000 -0.079 0.000 0.978 235 Q CA 1.976 57.744 55.803 -0.059 0.000 0.844 235 Q CB -0.231 28.413 28.738 -0.157 0.000 0.898 235 Q HN 0.807 nan 8.270 nan 0.000 0.426 236 H N -0.548 118.525 119.070 0.005 0.000 2.362 236 H HA -0.088 4.468 4.556 0.000 0.000 0.294 236 H C 0.720 176.052 175.328 0.005 0.000 1.113 236 H CA 1.386 57.437 56.048 0.005 0.000 1.253 236 H CB -0.184 29.581 29.762 0.005 0.000 1.363 236 H HN 0.096 nan 8.280 nan 0.000 0.494 237 V N -0.343 119.645 119.914 0.123 0.000 2.962 237 V HA 0.513 4.634 4.120 0.000 0.000 0.313 237 V C -1.347 174.774 176.094 0.046 0.000 1.099 237 V CA -0.983 61.359 62.300 0.071 0.000 0.971 237 V CB 2.424 34.288 31.823 0.068 0.000 1.028 237 V HN 0.400 nan 8.190 nan 0.000 0.430 238 N N 2.338 121.057 118.700 0.032 0.000 2.533 238 N HA 0.609 5.349 4.740 0.000 0.000 0.289 238 N C -0.708 174.814 175.510 0.020 0.000 1.103 238 N CA 0.055 53.119 53.050 0.023 0.000 0.877 238 N CB 2.113 40.609 38.487 0.015 0.000 1.419 238 N HN 0.967 nan 8.380 nan 0.000 0.517 239 T N -0.623 113.943 114.554 0.020 0.000 2.944 239 T HA 0.293 4.643 4.350 0.000 0.000 0.284 239 T C 1.533 176.240 174.700 0.011 0.000 1.010 239 T CA -0.270 61.840 62.100 0.017 0.000 1.025 239 T CB 1.116 69.996 68.868 0.020 0.000 1.079 239 T HN 0.501 nan 8.240 nan 0.000 0.516 240 T N -1.962 112.597 114.554 0.007 0.000 2.995 240 T HA 0.074 4.424 4.350 0.000 0.000 0.269 240 T C 0.165 174.865 174.700 -0.001 0.000 1.091 240 T CA 0.794 62.896 62.100 0.003 0.000 1.128 240 T CB -0.595 68.274 68.868 0.002 0.000 0.891 240 T HN 0.899 nan 8.240 nan 0.000 0.492 241 D N 0.607 121.005 120.400 -0.004 0.000 2.736 241 D HA 0.392 5.032 4.640 0.000 0.000 0.223 241 D C -1.171 175.118 176.300 -0.017 0.000 1.231 241 D CA -0.864 53.128 54.000 -0.013 0.000 0.818 241 D CB 1.262 42.048 40.800 -0.024 0.000 1.587 241 D HN 0.194 nan 8.370 nan 0.000 0.463 242 S N -0.225 115.464 115.700 -0.019 0.000 2.480 242 S HA 0.777 5.247 4.470 0.000 0.000 0.286 242 S C -0.275 174.295 174.600 -0.051 0.000 1.180 242 S CA -0.806 57.384 58.200 -0.016 0.000 1.075 242 S CB 1.286 64.487 63.200 0.002 0.000 0.996 242 S HN 0.923 nan 8.310 nan 0.000 0.487 243 A N 3.170 125.956 122.820 -0.057 0.000 2.319 243 A HA 0.772 5.092 4.320 0.000 0.000 0.310 243 A C -0.722 176.846 177.584 -0.027 0.000 1.152 243 A CA -0.694 51.263 52.037 -0.134 0.000 0.783 243 A CB 0.571 19.359 19.000 -0.353 0.000 1.184 243 A HN 0.837 nan 8.150 nan 0.000 0.474 244 I N 1.170 121.725 120.570 -0.025 0.000 3.100 244 I HA 0.764 4.934 4.170 0.000 0.000 0.312 244 I C 0.160 176.320 176.117 0.073 0.000 1.063 244 I CA -0.849 60.474 61.300 0.038 0.000 1.031 244 I CB 1.616 39.629 38.000 0.022 0.000 1.243 244 I HN 0.754 nan 8.210 nan 0.000 0.483 245 R N 4.459 125.013 120.500 0.090 0.000 2.594 245 R HA 0.639 4.979 4.340 0.000 0.000 0.265 245 R C -2.179 174.158 176.300 0.062 0.000 1.070 245 R CA -0.530 55.632 56.100 0.102 0.000 0.909 245 R CB 1.382 31.782 30.300 0.168 0.000 1.243 245 R HN 0.605 nan 8.270 nan 0.000 0.455 246 I N 2.939 123.535 120.570 0.045 0.000 2.499 246 I HA 0.317 4.487 4.170 0.000 0.000 0.288 246 I C -0.495 175.644 176.117 0.037 0.000 1.048 246 I CA -0.806 60.513 61.300 0.031 0.000 1.062 246 I CB 2.552 40.556 38.000 0.007 0.000 1.238 246 I HN 0.661 nan 8.210 nan 0.000 0.426 247 T N 0.531 115.116 114.554 0.051 0.000 2.829 247 T HA 0.350 4.701 4.350 0.000 0.000 0.280 247 T C -0.560 174.215 174.700 0.124 0.000 0.999 247 T CA -0.652 61.490 62.100 0.071 0.000 0.983 247 T CB 1.376 70.277 68.868 0.055 0.000 0.968 247 T HN 0.529 nan 8.240 nan 0.000 0.446 248 H N 3.293 122.366 119.070 0.006 0.000 2.846 248 H HA 0.281 4.837 4.556 0.000 0.000 0.278 248 H C 1.034 176.365 175.328 0.006 0.000 1.117 248 H CA -0.781 55.270 56.048 0.005 0.000 1.406 248 H CB 0.455 30.220 29.762 0.005 0.000 1.445 248 H HN 0.614 nan 8.280 nan 0.000 0.469 249 L N 6.254 127.500 121.223 0.039 0.000 1.997 249 L HA -0.186 4.155 4.340 0.000 0.000 0.216 249 L C -0.435 176.354 176.870 -0.134 0.000 1.074 249 L CA 0.953 55.769 54.840 -0.039 0.000 0.763 249 L CB -1.481 40.564 42.059 -0.023 0.000 0.890 249 L HN 0.639 nan 8.230 nan 0.000 0.434 250 P HA -0.177 nan 4.420 nan 0.000 0.201 250 P C 1.467 178.632 177.300 -0.226 0.000 0.995 250 P CA 2.168 65.086 63.100 -0.303 0.000 0.866 250 P CB -0.616 30.812 31.700 -0.453 0.000 0.652 251 T N -3.857 110.536 114.554 -0.267 0.000 2.848 251 T HA -0.068 4.282 4.350 0.000 0.000 0.269 251 T C 1.575 176.263 174.700 -0.019 0.000 1.081 251 T CA 2.005 64.059 62.100 -0.076 0.000 1.125 251 T CB -1.621 67.267 68.868 0.033 0.000 0.848 251 T HN 0.637 nan 8.240 nan 0.000 0.503 252 G N 0.770 109.556 108.800 -0.024 0.000 2.159 252 G HA2 -0.202 3.758 3.960 0.000 0.000 0.256 252 G HA3 -0.202 3.758 3.960 0.000 0.000 0.256 252 G C 0.106 175.047 174.900 0.069 0.000 0.977 252 G CA -0.040 45.074 45.100 0.024 0.000 0.652 252 G HN 0.610 nan 8.290 nan 0.000 0.531 253 I N 0.462 121.104 120.570 0.121 0.000 2.932 253 I HA 0.236 4.406 4.170 0.000 0.000 0.295 253 I C 0.879 177.042 176.117 0.078 0.000 1.227 253 I CA 0.277 61.637 61.300 0.100 0.000 1.429 253 I CB 1.116 39.184 38.000 0.113 0.000 1.339 253 I HN 0.052 nan 8.210 nan 0.000 0.589 254 V N 7.456 127.398 119.914 0.046 0.000 2.588 254 V HA 0.636 4.756 4.120 0.000 0.000 0.304 254 V C -0.528 175.578 176.094 0.020 0.000 1.042 254 V CA -0.321 62.002 62.300 0.038 0.000 0.877 254 V CB 2.166 34.013 31.823 0.040 0.000 0.996 254 V HN 0.470 nan 8.190 nan 0.000 0.425 255 V N 6.339 126.261 119.914 0.013 0.000 2.925 255 V HA 0.744 4.864 4.120 0.000 0.000 0.311 255 V C -0.718 175.385 176.094 0.016 0.000 1.104 255 V CA -0.481 61.814 62.300 -0.009 0.000 0.954 255 V CB 2.160 33.950 31.823 -0.056 0.000 1.022 255 V HN 1.028 nan 8.190 nan 0.000 0.427 256 E N 2.166 122.373 120.200 0.012 0.000 2.407 256 E HA 0.730 5.080 4.350 0.000 0.000 0.279 256 E C -1.931 174.651 176.600 -0.030 0.000 1.012 256 E CA -0.630 55.787 56.400 0.028 0.000 0.800 256 E CB 2.116 31.892 29.700 0.128 0.000 1.276 256 E HN 0.591 nan 8.360 nan 0.000 0.452 257 C N 0.254 119.513 119.300 -0.069 0.000 3.241 257 C HA 0.746 5.206 4.460 0.000 0.000 0.312 257 C C -1.747 173.144 174.990 -0.165 0.000 1.350 257 C CA -0.625 58.333 59.018 -0.099 0.000 1.415 257 C CB 1.631 29.339 27.740 -0.053 0.000 1.770 257 C HN 0.998 nan 8.230 nan 0.000 0.466 258 Q N 1.054 120.761 119.800 -0.155 0.000 2.430 258 Q HA 0.683 5.024 4.340 0.000 0.000 0.253 258 Q C -1.781 174.158 176.000 -0.102 0.000 0.945 258 Q CA -0.243 55.459 55.803 -0.168 0.000 0.964 258 Q CB 1.772 30.325 28.738 -0.307 0.000 1.460 258 Q HN 0.850 nan 8.270 nan 0.000 0.428 259 D N 1.385 121.745 120.400 -0.068 0.000 2.692 259 D HA 0.133 4.773 4.640 0.000 0.000 0.303 259 D C -0.376 175.907 176.300 -0.028 0.000 1.278 259 D CA -0.547 53.429 54.000 -0.039 0.000 0.852 259 D CB 0.565 41.352 40.800 -0.023 0.000 1.375 259 D HN 0.545 nan 8.370 nan 0.000 0.453 260 E N -0.259 119.931 120.200 -0.016 0.000 2.515 260 E HA 0.074 4.424 4.350 0.000 0.000 0.201 260 E C 0.628 177.225 176.600 -0.005 0.000 1.071 260 E CA 0.520 56.914 56.400 -0.009 0.000 0.880 260 E CB -0.077 29.621 29.700 -0.004 0.000 0.828 260 E HN 0.156 nan 8.360 nan 0.000 0.540 261 R N 0.708 121.205 120.500 -0.006 0.000 2.602 261 R HA 0.369 4.709 4.340 0.000 0.000 0.237 261 R C 0.163 176.467 176.300 0.006 0.000 1.219 261 R CA -0.265 55.834 56.100 -0.002 0.000 1.121 261 R CB 0.684 30.980 30.300 -0.006 0.000 1.408 261 R HN 0.150 nan 8.270 nan 0.000 0.559 262 S N -0.088 115.620 115.700 0.013 0.000 2.563 262 S HA -0.122 4.348 4.470 0.000 0.000 0.284 262 S C 1.014 175.642 174.600 0.047 0.000 1.331 262 S CA -0.214 58.007 58.200 0.035 0.000 1.047 262 S CB 1.186 64.417 63.200 0.051 0.000 0.859 262 S HN 0.754 nan 8.310 nan 0.000 0.514 263 Q N 1.143 120.979 119.800 0.060 0.000 2.050 263 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 263 Q C 2.033 178.098 176.000 0.109 0.000 0.980 263 Q CA 1.957 57.796 55.803 0.060 0.000 0.840 263 Q CB -0.471 28.296 28.738 0.048 0.000 0.898 263 Q HN 1.018 nan 8.270 nan 0.000 0.424 264 H N -0.237 118.834 119.070 0.001 0.000 2.362 264 H HA -0.253 4.303 4.556 0.000 0.000 0.294 264 H C 2.122 177.450 175.328 0.000 0.000 1.113 264 H CA 1.871 57.920 56.048 0.001 0.000 1.253 264 H CB 0.165 29.928 29.762 0.002 0.000 1.363 264 H HN 0.139 nan 8.280 nan 0.000 0.494 265 K N 0.098 120.529 120.400 0.051 0.000 2.007 265 K HA -0.114 4.206 4.320 0.000 0.000 0.206 265 K C 2.175 178.777 176.600 0.003 0.000 1.047 265 K CA 1.445 57.708 56.287 -0.040 0.000 0.937 265 K CB 0.068 32.538 32.500 -0.050 0.000 0.718 265 K HN 0.284 nan 8.250 nan 0.000 0.438 266 N N 1.260 119.970 118.700 0.015 0.000 2.061 266 N HA -0.229 4.511 4.740 0.000 0.000 0.193 266 N C 1.588 177.107 175.510 0.014 0.000 1.030 266 N CA 1.424 54.478 53.050 0.006 0.000 0.856 266 N CB -0.238 38.245 38.487 -0.006 0.000 1.023 266 N HN 0.309 nan 8.380 nan 0.000 0.424 267 K N 1.078 121.500 120.400 0.038 0.000 1.969 267 K HA -0.110 4.210 4.320 0.000 0.000 0.216 267 K C 2.024 178.646 176.600 0.036 0.000 1.048 267 K CA 1.767 58.079 56.287 0.042 0.000 0.948 267 K CB -0.306 32.234 32.500 0.067 0.000 0.726 267 K HN 0.060 nan 8.250 nan 0.000 0.442 268 A N 1.434 124.290 122.820 0.061 0.000 1.986 268 A HA -0.251 4.069 4.320 0.000 0.000 0.220 268 A C 2.123 179.717 177.584 0.017 0.000 1.171 268 A CA 2.113 54.175 52.037 0.042 0.000 0.640 268 A CB -0.637 18.382 19.000 0.032 0.000 0.811 268 A HN 0.545 nan 8.150 nan 0.000 0.451 269 K N -0.543 119.865 120.400 0.013 0.000 2.097 269 K HA -0.021 4.299 4.320 0.000 0.000 0.205 269 K C 2.122 178.719 176.600 -0.005 0.000 1.050 269 K CA 1.088 57.386 56.287 0.019 0.000 0.938 269 K CB -0.292 32.219 32.500 0.017 0.000 0.718 269 K HN 0.383 nan 8.250 nan 0.000 0.442 270 A N 1.142 123.952 122.820 -0.017 0.000 1.929 270 A HA -0.082 4.239 4.320 0.000 0.000 0.216 270 A C 1.933 179.482 177.584 -0.060 0.000 1.176 270 A CA 0.783 52.794 52.037 -0.044 0.000 0.628 270 A CB -0.353 18.633 19.000 -0.023 0.000 0.816 270 A HN 0.234 nan 8.150 nan 0.000 0.444 271 L N -0.096 121.107 121.223 -0.034 0.000 2.131 271 L HA -0.105 4.236 4.340 0.000 0.000 0.210 271 L C 2.682 179.519 176.870 -0.054 0.000 1.092 271 L CA 2.166 56.981 54.840 -0.041 0.000 0.759 271 L CB -1.504 40.546 42.059 -0.014 0.000 0.903 271 L HN 0.483 nan 8.230 nan 0.000 0.435 272 S N -0.809 114.869 115.700 -0.036 0.000 2.428 272 S HA -0.055 4.415 4.470 0.000 0.000 0.230 272 S C 1.820 176.336 174.600 -0.140 0.000 1.014 272 S CA 0.966 59.159 58.200 -0.012 0.000 0.957 272 S CB 0.090 63.346 63.200 0.094 0.000 0.784 272 S HN 0.287 nan 8.310 nan 0.000 0.499 273 V N 0.740 120.490 119.914 -0.273 0.000 2.878 273 V HA 0.166 4.286 4.120 0.000 0.000 0.250 273 V C 2.197 178.117 176.094 -0.290 0.000 1.075 273 V CA 0.796 62.786 62.300 -0.516 0.000 1.096 273 V CB -0.883 30.642 31.823 -0.496 0.000 0.724 273 V HN 0.448 nan 8.190 nan 0.000 0.467 274 L N 1.465 122.579 121.223 -0.181 0.000 2.027 274 L HA 0.015 4.355 4.340 0.000 0.000 0.206 274 L C 2.507 179.298 176.870 -0.131 0.000 1.074 274 L CA 1.977 56.729 54.840 -0.146 0.000 0.745 274 L CB -0.843 41.125 42.059 -0.153 0.000 0.898 274 L HN 0.391 nan 8.230 nan 0.000 0.433 275 G N -0.644 108.088 108.800 -0.113 0.000 2.491 275 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 275 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 275 G C 1.604 176.501 174.900 -0.006 0.000 1.180 275 G CA 0.828 45.892 45.100 -0.060 0.000 0.774 275 G HN 0.581 nan 8.290 nan 0.000 0.562 276 A N 0.222 123.027 122.820 -0.024 0.000 2.019 276 A HA 0.021 4.341 4.320 0.000 0.000 0.219 276 A C 2.350 179.961 177.584 0.045 0.000 1.164 276 A CA 1.987 54.061 52.037 0.061 0.000 0.644 276 A CB -0.332 18.691 19.000 0.039 0.000 0.805 276 A HN 0.333 nan 8.150 nan 0.000 0.449 277 R N -0.645 119.834 120.500 -0.036 0.000 2.119 277 R HA 0.075 4.416 4.340 0.000 0.000 0.222 277 R C 1.796 178.107 176.300 0.019 0.000 1.088 277 R CA 0.884 56.974 56.100 -0.017 0.000 0.984 277 R CB -0.252 30.018 30.300 -0.050 0.000 0.884 277 R HN 0.438 nan 8.270 nan 0.000 0.447 278 I N -0.052 120.531 120.570 0.021 0.000 2.162 278 I HA -0.223 3.947 4.170 0.000 0.000 0.238 278 I C 1.935 178.104 176.117 0.086 0.000 1.076 278 I CA 1.589 62.920 61.300 0.052 0.000 1.353 278 I CB -1.135 36.882 38.000 0.027 0.000 1.063 278 I HN 0.300 nan 8.210 nan 0.000 0.408 279 H N 1.519 120.591 119.070 0.003 0.000 2.518 279 H HA -0.061 4.495 4.556 0.000 0.000 0.294 279 H C 1.709 177.046 175.328 0.014 0.000 1.083 279 H CA 1.321 57.372 56.048 0.006 0.000 1.264 279 H CB 0.069 29.831 29.762 -0.001 0.000 1.370 279 H HN 0.300 nan 8.280 nan 0.000 0.560 280 A N -0.876 121.933 122.820 -0.018 0.000 2.259 280 A HA 0.443 4.763 4.320 0.000 0.000 0.208 280 A C 2.079 179.636 177.584 -0.045 0.000 1.201 280 A CA 0.668 52.674 52.037 -0.051 0.000 0.824 280 A CB -0.548 18.468 19.000 0.027 0.000 0.838 280 A HN 0.558 nan 8.150 nan 0.000 0.485 281 A N -0.400 122.396 122.820 -0.040 0.000 1.969 281 A HA 0.272 4.592 4.320 0.000 0.000 0.205 281 A C 1.189 178.750 177.584 -0.038 0.000 1.364 281 A CA 0.373 52.401 52.037 -0.015 0.000 0.756 281 A CB -0.050 18.962 19.000 0.020 0.000 0.988 281 A HN 0.266 nan 8.150 nan 0.000 0.490 282 E N -0.145 120.025 120.200 -0.050 0.000 2.379 282 E HA 0.240 4.590 4.350 0.000 0.000 0.209 282 E C 0.673 177.203 176.600 -0.118 0.000 1.284 282 E CA 0.344 56.715 56.400 -0.049 0.000 1.333 282 E CB -0.192 29.509 29.700 0.002 0.000 1.307 282 E HN 0.614 nan 8.360 nan 0.000 0.441 283 M N -2.360 117.160 119.600 -0.133 0.000 1.923 283 M HA 0.212 4.692 4.480 0.000 0.000 0.249 283 M C 1.456 177.718 176.300 -0.064 0.000 1.178 283 M CA 0.326 55.540 55.300 -0.144 0.000 1.033 283 M CB 0.493 32.944 32.600 -0.248 0.000 1.801 283 M HN 0.194 nan 8.290 nan 0.000 0.629 284 A N 0.323 123.115 122.820 -0.047 0.000 2.238 284 A HA 0.032 4.352 4.320 0.000 0.000 0.208 284 A C 1.887 179.468 177.584 -0.005 0.000 1.177 284 A CA 0.859 52.888 52.037 -0.012 0.000 0.804 284 A CB -0.303 18.696 19.000 -0.002 0.000 0.823 284 A HN 0.356 nan 8.150 nan 0.000 0.482 285 K N -0.245 120.147 120.400 -0.013 0.000 2.076 285 K HA -0.001 4.319 4.320 0.000 0.000 0.204 285 K C 0.198 176.799 176.600 0.002 0.000 1.051 285 K CA 0.110 56.395 56.287 -0.003 0.000 0.949 285 K CB -0.034 32.463 32.500 -0.005 0.000 0.726 285 K HN 0.205 nan 8.250 nan 0.000 0.443 286 R N 2.123 122.622 120.500 -0.002 0.000 2.549 286 R HA -0.051 4.290 4.340 0.000 0.000 0.336 286 R C -0.440 175.869 176.300 0.015 0.000 0.891 286 R CA 0.624 56.728 56.100 0.007 0.000 1.102 286 R CB 0.124 30.427 30.300 0.005 0.000 0.899 286 R HN 0.232 nan 8.270 nan 0.000 0.407 295 R N 0.952 121.514 120.500 0.102 0.000 3.785 295 R HA 0.235 4.576 4.340 0.000 0.000 0.255 295 R C -0.357 176.018 176.300 0.124 0.000 1.485 295 R CA -0.675 55.500 56.100 0.125 0.000 1.555 295 R CB -0.318 30.037 30.300 0.092 0.000 1.362 295 R HN 0.193 nan 8.270 nan 0.000 0.702 305 D N 2.458 122.883 120.400 0.041 0.000 2.364 305 D HA 0.312 4.953 4.640 0.000 0.000 0.251 305 D C -0.338 175.979 176.300 0.030 0.000 1.282 305 D CA -0.435 53.589 54.000 0.040 0.000 0.927 305 D CB 0.944 41.768 40.800 0.040 0.000 1.267 305 D HN 0.529 nan 8.370 nan 0.000 0.531 306 R N 1.318 121.847 120.500 0.049 0.000 3.958 306 R HA -0.174 4.166 4.340 0.000 0.000 0.186 306 R C 0.849 177.143 176.300 -0.010 0.000 0.520 306 R CA 0.722 56.852 56.100 0.050 0.000 0.917 306 R CB -0.525 29.887 30.300 0.185 0.000 1.014 306 R HN 0.467 nan 8.270 nan 0.000 0.296 307 N N 2.215 120.810 118.700 -0.176 0.000 2.420 307 N HA 0.076 4.816 4.740 0.000 0.000 0.185 307 N C -0.121 175.146 175.510 -0.404 0.000 1.033 307 N CA 0.268 53.190 53.050 -0.213 0.000 0.879 307 N CB 0.391 38.736 38.487 -0.237 0.000 1.071 307 N HN 0.349 nan 8.380 nan 0.000 0.437 308 R N -0.282 119.945 120.500 -0.455 0.000 2.912 308 R HA 0.519 4.860 4.340 0.000 0.000 0.262 308 R C -1.169 174.835 176.300 -0.493 0.000 1.057 308 R CA -0.547 55.214 56.100 -0.565 0.000 0.981 308 R CB 2.112 32.171 30.300 -0.402 0.000 1.201 308 R HN -0.151 nan 8.270 nan 0.000 0.484 309 T N 1.230 115.463 114.554 -0.535 0.000 2.971 309 T HA 0.398 4.748 4.350 0.000 0.000 0.304 309 T C -1.697 172.831 174.700 -0.288 0.000 1.038 309 T CA -0.591 61.393 62.100 -0.194 0.000 1.007 309 T CB 0.754 69.633 68.868 0.018 0.000 1.055 309 T HN 0.338 nan 8.240 nan 0.000 0.451 310 Y N 2.718 123.045 120.300 0.044 0.000 2.575 310 Y HA 0.425 4.975 4.550 0.000 0.000 0.326 310 Y C 0.566 176.517 175.900 0.085 0.000 0.979 310 Y CA -1.113 57.006 58.100 0.031 0.000 1.286 310 Y CB 0.688 39.225 38.460 0.129 0.000 1.093 310 Y HN 0.439 nan 8.280 nan 0.000 0.501 311 N N 3.469 122.252 118.700 0.138 0.000 2.437 311 N HA 0.178 4.918 4.740 0.000 0.000 0.259 311 N C -0.027 175.568 175.510 0.142 0.000 0.983 311 N CA -0.122 53.048 53.050 0.201 0.000 0.937 311 N CB 0.525 39.084 38.487 0.120 0.000 1.122 311 N HN 0.547 nan 8.380 nan 0.000 0.499 312 F N 3.403 123.407 119.950 0.090 0.000 2.270 312 F HA 0.177 4.704 4.527 0.000 0.000 0.295 312 F C -0.518 175.331 175.800 0.081 0.000 1.087 312 F CA 0.163 58.219 58.000 0.094 0.000 1.365 312 F CB -0.779 38.269 39.000 0.080 0.000 1.056 312 F HN 0.462 nan 8.300 nan 0.000 0.506 313 P HA -0.158 nan 4.420 nan 0.000 0.221 313 P C 0.779 178.144 177.300 0.108 0.000 1.145 313 P CA 1.549 64.738 63.100 0.148 0.000 0.795 313 P CB -0.025 31.741 31.700 0.109 0.000 0.775 314 Q N -2.749 117.115 119.800 0.107 0.000 2.378 314 Q HA 0.259 4.599 4.340 0.000 0.000 0.229 314 Q C 1.285 177.355 176.000 0.115 0.000 0.882 314 Q CA 0.541 56.382 55.803 0.063 0.000 0.936 314 Q CB 0.156 28.919 28.738 0.041 0.000 1.092 314 Q HN 0.131 nan 8.270 nan 0.000 0.535 315 G N 2.542 111.409 108.800 0.111 0.000 2.160 315 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 315 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 315 G C -0.037 174.917 174.900 0.090 0.000 1.008 315 G CA 0.700 45.852 45.100 0.087 0.000 0.724 315 G HN 0.370 nan 8.290 nan 0.000 0.514 316 R N -1.398 119.139 120.500 0.060 0.000 2.720 316 R HA 0.873 5.214 4.340 0.000 0.000 0.272 316 R C -0.666 175.611 176.300 -0.038 0.000 0.991 316 R CA -0.803 55.327 56.100 0.050 0.000 1.010 316 R CB 2.442 32.781 30.300 0.065 0.000 1.141 316 R HN 0.595 nan 8.270 nan 0.000 0.494 317 V N 0.623 120.496 119.914 -0.068 0.000 2.789 317 V HA 0.608 4.728 4.120 0.000 0.000 0.311 317 V C -1.373 174.620 176.094 -0.168 0.000 1.073 317 V CA -0.274 61.909 62.300 -0.195 0.000 0.921 317 V CB 2.583 34.302 31.823 -0.173 0.000 1.009 317 V HN 0.990 nan 8.190 nan 0.000 0.426 318 T N 4.361 118.768 114.554 -0.245 0.000 3.011 318 T HA 0.304 4.654 4.350 0.000 0.000 0.303 318 T C -1.459 173.116 174.700 -0.208 0.000 0.997 318 T CA -0.310 61.710 62.100 -0.133 0.000 1.007 318 T CB 1.245 70.120 68.868 0.011 0.000 1.017 318 T HN 0.761 nan 8.240 nan 0.000 0.443 319 D N 1.754 122.083 120.400 -0.119 0.000 2.441 319 D HA 0.202 4.842 4.640 0.000 0.000 0.221 319 D C 1.169 177.471 176.300 0.003 0.000 1.156 319 D CA -0.266 53.659 54.000 -0.125 0.000 0.896 319 D CB 0.458 41.208 40.800 -0.083 0.000 1.028 319 D HN 0.458 nan 8.370 nan 0.000 0.509 320 H N 2.994 122.028 119.070 -0.060 0.000 2.321 320 H HA -0.127 4.429 4.556 0.000 0.000 0.295 320 H C 1.679 176.987 175.328 -0.032 0.000 1.102 320 H CA 1.177 57.200 56.048 -0.042 0.000 1.266 320 H CB 0.052 29.793 29.762 -0.036 0.000 1.363 320 H HN 0.436 nan 8.280 nan 0.000 0.492 321 R N 0.525 121.081 120.500 0.094 0.000 2.226 321 R HA -0.107 4.233 4.340 0.000 0.000 0.246 321 R C 1.503 177.811 176.300 0.014 0.000 1.161 321 R CA 1.669 57.794 56.100 0.041 0.000 0.997 321 R CB -0.138 30.170 30.300 0.015 0.000 0.870 321 R HN 0.512 nan 8.270 nan 0.000 0.465 322 I N -3.956 116.617 120.570 0.003 0.000 4.026 322 I HA 0.236 4.406 4.170 0.000 0.000 0.324 322 I C -0.925 175.190 176.117 -0.003 0.000 1.474 322 I CA -0.584 60.709 61.300 -0.012 0.000 1.107 322 I CB 0.627 38.601 38.000 -0.044 0.000 1.345 322 I HN -0.090 nan 8.210 nan 0.000 0.531 323 N N 2.840 121.549 118.700 0.016 0.000 2.727 323 N HA -0.163 4.577 4.740 0.000 0.000 0.249 323 N C -0.608 174.906 175.510 0.006 0.000 1.048 323 N CA 0.740 53.800 53.050 0.016 0.000 0.714 323 N CB -0.921 37.568 38.487 0.004 0.000 0.959 323 N HN 0.550 nan 8.380 nan 0.000 0.544 324 L N 1.079 122.303 121.223 0.002 0.000 2.325 324 L HA 0.484 4.824 4.340 0.000 0.000 0.281 324 L C -0.012 176.852 176.870 -0.012 0.000 1.004 324 L CA -0.134 54.700 54.840 -0.010 0.000 0.823 324 L CB 1.784 43.828 42.059 -0.026 0.000 1.236 324 L HN 0.256 nan 8.230 nan 0.000 0.415 325 T N 3.734 118.285 114.554 -0.004 0.000 2.848 325 T HA 0.673 5.023 4.350 0.000 0.000 0.285 325 T C -0.692 174.013 174.700 0.008 0.000 0.995 325 T CA -0.650 61.448 62.100 -0.003 0.000 0.970 325 T CB 1.499 70.373 68.868 0.011 0.000 0.976 325 T HN 0.481 nan 8.240 nan 0.000 0.441 326 L N 3.551 124.776 121.223 0.005 0.000 2.365 326 L HA 0.444 4.784 4.340 0.000 0.000 0.273 326 L C -0.625 176.287 176.870 0.070 0.000 1.000 326 L CA -1.426 53.428 54.840 0.023 0.000 0.819 326 L CB 1.933 43.983 42.059 -0.015 0.000 1.284 326 L HN 0.754 nan 8.230 nan 0.000 0.418 327 Y N 3.529 123.810 120.300 -0.032 0.000 2.930 327 Y HA 0.297 4.847 4.550 0.000 0.000 0.386 327 Y C -0.137 175.744 175.900 -0.032 0.000 1.185 327 Y CA -0.628 57.454 58.100 -0.031 0.000 1.922 327 Y CB -0.331 38.116 38.460 -0.021 0.000 2.006 327 Y HN 0.378 nan 8.280 nan 0.000 0.431 328 R N 3.425 123.806 120.500 -0.198 0.000 2.593 328 R HA 0.198 4.539 4.340 0.000 0.000 0.258 328 R C 0.666 176.868 176.300 -0.162 0.000 1.410 328 R CA -0.188 55.749 56.100 -0.271 0.000 1.537 328 R CB -0.541 29.648 30.300 -0.185 0.000 1.362 328 R HN 0.688 nan 8.270 nan 0.000 0.734 329 L N -0.271 120.859 121.223 -0.157 0.000 2.072 329 L HA -0.115 4.225 4.340 0.000 0.000 0.205 329 L C 0.707 177.500 176.870 -0.127 0.000 1.079 329 L CA 1.543 56.300 54.840 -0.139 0.000 0.752 329 L CB 0.258 42.159 42.059 -0.263 0.000 0.906 329 L HN 0.286 nan 8.230 nan 0.000 0.436 330 D N 0.143 120.466 120.400 -0.129 0.000 2.156 330 D HA -0.264 4.376 4.640 0.000 0.000 0.190 330 D C 2.038 178.298 176.300 -0.067 0.000 0.998 330 D CA 1.670 55.625 54.000 -0.076 0.000 0.842 330 D CB -0.228 40.524 40.800 -0.080 0.000 0.974 330 D HN 0.318 nan 8.370 nan 0.000 0.447 331 E N 0.033 120.179 120.200 -0.090 0.000 2.086 331 E HA -0.197 4.153 4.350 0.000 0.000 0.200 331 E C 2.396 178.965 176.600 -0.053 0.000 1.012 331 E CA 1.800 58.157 56.400 -0.072 0.000 0.812 331 E CB -0.434 29.212 29.700 -0.089 0.000 0.743 331 E HN 0.406 nan 8.360 nan 0.000 0.453 332 V N -1.286 118.601 119.914 -0.046 0.000 2.515 332 V HA -0.167 3.953 4.120 0.000 0.000 0.250 332 V C 2.176 178.256 176.094 -0.023 0.000 1.058 332 V CA 1.278 63.568 62.300 -0.016 0.000 1.064 332 V CB -0.427 31.427 31.823 0.050 0.000 0.675 332 V HN 0.097 nan 8.190 nan 0.000 0.461 333 M N -0.023 119.558 119.600 -0.031 0.000 2.419 333 M HA 0.110 4.590 4.480 0.000 0.000 0.264 333 M C 1.917 178.186 176.300 -0.052 0.000 1.082 333 M CA 1.027 56.297 55.300 -0.050 0.000 1.119 333 M CB -0.944 31.658 32.600 0.003 0.000 1.398 333 M HN 0.393 nan 8.290 nan 0.000 0.453 334 E N -0.360 119.819 120.200 -0.035 0.000 2.478 334 E HA 0.187 4.537 4.350 0.000 0.000 0.194 334 E C 1.435 178.022 176.600 -0.022 0.000 1.045 334 E CA 0.653 57.037 56.400 -0.028 0.000 0.868 334 E CB 0.220 29.907 29.700 -0.021 0.000 0.885 334 E HN 0.588 nan 8.360 nan 0.000 0.505 335 G N 0.872 109.662 108.800 -0.018 0.000 2.370 335 G HA2 -0.142 3.818 3.960 0.000 0.000 0.174 335 G HA3 -0.142 3.818 3.960 0.000 0.000 0.174 335 G C 0.166 175.089 174.900 0.038 0.000 1.002 335 G CA -0.535 44.584 45.100 0.032 0.000 0.730 335 G HN -0.031 nan 8.290 nan 0.000 0.497 336 K N 1.372 121.758 120.400 -0.024 0.000 2.502 336 K HA 0.431 4.751 4.320 0.000 0.000 0.244 336 K C 0.728 177.247 176.600 -0.134 0.000 1.249 336 K CA -0.379 55.879 56.287 -0.049 0.000 1.193 336 K CB 0.469 32.944 32.500 -0.041 0.000 1.674 336 K HN 0.225 nan 8.250 nan 0.000 0.302 337 L N 0.847 121.871 121.223 -0.332 0.000 2.672 337 L HA 0.060 4.400 4.340 0.000 0.000 0.236 337 L C 0.785 177.455 176.870 -0.332 0.000 1.186 337 L CA 0.815 55.413 54.840 -0.403 0.000 0.977 337 L CB -0.156 41.495 42.059 -0.681 0.000 1.203 337 L HN 0.255 nan 8.230 nan 0.000 0.448 338 D N -0.865 119.423 120.400 -0.186 0.000 2.355 338 D HA -0.018 4.622 4.640 0.000 0.000 0.206 338 D C 2.096 178.369 176.300 -0.045 0.000 1.010 338 D CA 0.371 54.326 54.000 -0.075 0.000 0.875 338 D CB 0.165 40.968 40.800 0.004 0.000 0.966 338 D HN 0.349 nan 8.370 nan 0.000 0.512 339 M N -0.955 118.613 119.600 -0.052 0.000 2.686 339 M HA 0.140 4.620 4.480 0.000 0.000 0.246 339 M C 0.737 177.012 176.300 -0.042 0.000 1.096 339 M CA 1.107 56.383 55.300 -0.040 0.000 1.076 339 M CB 0.177 32.752 32.600 -0.042 0.000 1.504 339 M HN -0.013 nan 8.290 nan 0.000 0.524 340 L N -0.789 120.404 121.223 -0.050 0.000 2.638 340 L HA 0.191 4.531 4.340 0.000 0.000 0.195 340 L C 2.311 179.156 176.870 -0.042 0.000 1.065 340 L CA -0.176 54.637 54.840 -0.045 0.000 0.859 340 L CB -0.190 41.850 42.059 -0.032 0.000 1.269 340 L HN 0.164 nan 8.230 nan 0.000 0.484 341 I N 0.876 121.428 120.570 -0.030 0.000 2.226 341 I HA -0.253 3.917 4.170 0.000 0.000 0.245 341 I C 2.437 178.563 176.117 0.016 0.000 1.100 341 I CA 1.504 62.818 61.300 0.025 0.000 1.374 341 I CB -0.714 37.323 38.000 0.062 0.000 1.057 341 I HN 0.316 nan 8.210 nan 0.000 0.413 342 E N 1.467 121.673 120.200 0.010 0.000 2.033 342 E HA -0.179 4.172 4.350 0.000 0.000 0.199 342 E C -0.572 176.014 176.600 -0.022 0.000 1.011 342 E CA 2.047 58.456 56.400 0.014 0.000 0.815 342 E CB -1.302 28.404 29.700 0.011 0.000 0.755 342 E HN 0.274 nan 8.360 nan 0.000 0.451 343 P HA -0.187 nan 4.420 nan 0.000 0.213 343 P C 1.650 178.879 177.300 -0.119 0.000 1.170 343 P CA 1.170 64.232 63.100 -0.063 0.000 0.902 343 P CB -0.180 31.486 31.700 -0.056 0.000 0.789 344 I N -0.860 119.596 120.570 -0.190 0.000 2.953 344 I HA -0.159 4.011 4.170 0.000 0.000 0.271 344 I C 1.868 177.648 176.117 -0.561 0.000 1.286 344 I CA 1.022 62.100 61.300 -0.370 0.000 1.449 344 I CB -0.693 37.029 38.000 -0.463 0.000 1.086 344 I HN -0.111 nan 8.210 nan 0.000 0.483 345 I N 0.402 120.794 120.570 -0.296 0.000 2.512 345 I HA -0.187 3.983 4.170 0.000 0.000 0.247 345 I C 2.327 178.448 176.117 0.008 0.000 1.094 345 I CA 1.111 62.352 61.300 -0.099 0.000 1.427 345 I CB -0.708 37.344 38.000 0.087 0.000 1.149 345 I HN 0.253 nan 8.210 nan 0.000 0.438 346 Q N 0.136 119.931 119.800 -0.009 0.000 2.135 346 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 346 Q C 1.940 177.932 176.000 -0.014 0.000 0.981 346 Q CA 1.589 57.392 55.803 0.001 0.000 0.856 346 Q CB -0.142 28.592 28.738 -0.007 0.000 0.902 346 Q HN 0.311 nan 8.270 nan 0.000 0.425 347 E N 0.736 120.911 120.200 -0.040 0.000 2.017 347 E HA -0.240 4.110 4.350 0.000 0.000 0.193 347 E C 1.788 178.383 176.600 -0.009 0.000 0.997 347 E CA 1.590 57.967 56.400 -0.038 0.000 0.804 347 E CB -0.325 29.332 29.700 -0.070 0.000 0.757 347 E HN 0.495 nan 8.360 nan 0.000 0.448 348 H N 0.025 119.029 119.070 -0.111 0.000 2.518 348 H HA -0.087 4.469 4.556 0.000 0.000 0.292 348 H C 1.930 177.282 175.328 0.039 0.000 1.068 348 H CA 1.967 58.001 56.048 -0.024 0.000 1.275 348 H CB -0.017 29.754 29.762 0.014 0.000 1.375 348 H HN 0.266 nan 8.280 nan 0.000 0.563 349 Q N -0.055 119.705 119.800 -0.067 0.000 1.922 349 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 349 Q C 2.554 178.492 176.000 -0.103 0.000 0.979 349 Q CA 1.561 57.308 55.803 -0.094 0.000 0.841 349 Q CB -0.525 28.207 28.738 -0.010 0.000 0.903 349 Q HN 0.451 nan 8.270 nan 0.000 0.431 350 A N 0.912 123.700 122.820 -0.054 0.000 1.940 350 A HA -0.343 3.977 4.320 0.000 0.000 0.221 350 A C 1.714 179.268 177.584 -0.049 0.000 1.190 350 A CA 2.347 54.361 52.037 -0.039 0.000 0.647 350 A CB -1.349 17.637 19.000 -0.022 0.000 0.821 350 A HN 0.677 nan 8.150 nan 0.000 0.457 351 D N -0.720 119.642 120.400 -0.063 0.000 2.149 351 D HA -0.167 4.473 4.640 0.000 0.000 0.194 351 D C 2.179 178.438 176.300 -0.069 0.000 1.001 351 D CA 1.576 55.546 54.000 -0.051 0.000 0.849 351 D CB -0.187 40.592 40.800 -0.035 0.000 0.939 351 D HN 0.432 nan 8.370 nan 0.000 0.449 352 Q N -0.250 119.471 119.800 -0.132 0.000 2.167 352 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 352 Q C 1.156 177.126 176.000 -0.050 0.000 0.970 352 Q CA 0.394 56.134 55.803 -0.106 0.000 0.855 352 Q CB -0.192 28.449 28.738 -0.161 0.000 0.911 352 Q HN 0.407 nan 8.270 nan 0.000 0.438 353 L N 0.974 122.170 121.223 -0.044 0.000 2.650 353 L HA 0.284 4.624 4.340 0.000 0.000 0.239 353 L C 0.322 177.186 176.870 -0.010 0.000 1.412 353 L CA -0.330 54.499 54.840 -0.018 0.000 1.219 353 L CB -0.845 41.207 42.059 -0.013 0.000 1.534 353 L HN -0.027 nan 8.230 nan 0.000 0.430 354 A N 0.000 122.814 122.820 -0.009 0.000 2.254 354 A HA 0.000 4.320 4.320 0.000 0.000 0.244 354 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 354 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 354 A HN 0.000 nan 8.150 nan 0.000 0.486