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 1uqy_1_A DATA FIRST_RESID 26 DATA SEQUENCE GLKSAYKDNF LIGAALNATI ASGADERLNT LIAKEFNSIT PENCMKWGVL DATA SEQUENCE RDAQGQWNWK DADAFVAFGT KHNLHMVGHT LVWHSQIHDE VFKNADGSYI DATA SEQUENCE SKAALQKKME EHITTLAGRY KGKLAAWDVV NEAVGDDLKM RDSHWYKIMG DATA SEQUENCE DDFIYNAFTL ANEVDPKAHL MYNDYNIERT GKREATVEMI ERLQKRGMPI DATA SEQUENCE HGLGIQGHLG IDTPPIAEIE KSIIAFAKLG LRVHFTSLDV DVLPSVWELP DATA SEQUENCE VAEVSTRFEY KPERDPYTKG LPQEMQDKLA KRYEDLFKLF IKHSDKIDRA DATA SEQUENCE TFWGVSDDAS WLNGFPIPGR TNYPLLFDRK LQPKDAYFRL LDLKRLE 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 26 G C 0.000 174.908 174.900 0.014 0.000 0.946 26 G CA 0.000 45.132 45.100 0.054 0.000 0.502 27 L N -0.024 121.197 121.223 -0.004 0.000 2.046 27 L HA -0.082 4.254 4.340 -0.007 0.000 0.208 27 L C 3.083 180.047 176.870 0.156 0.000 1.077 27 L CA 2.275 57.136 54.840 0.037 0.000 0.747 27 L CB -0.322 41.710 42.059 -0.046 0.000 0.896 27 L HN 0.790 nan 8.230 nan 0.000 0.432 28 K N -0.695 119.751 120.400 0.078 0.000 2.103 28 K HA -0.110 4.206 4.320 -0.007 0.000 0.207 28 K C 1.881 178.543 176.600 0.104 0.000 1.048 28 K CA 1.846 58.209 56.287 0.128 0.000 0.930 28 K CB -0.569 31.991 32.500 0.100 0.000 0.716 28 K HN 0.033 nan 8.250 nan 0.000 0.444 29 S N 0.795 116.528 115.700 0.055 0.000 2.377 29 S HA 0.055 4.521 4.470 -0.007 0.000 0.223 29 S C 2.240 176.830 174.600 -0.017 0.000 1.030 29 S CA 0.678 58.889 58.200 0.017 0.000 0.970 29 S CB -0.405 62.797 63.200 0.003 0.000 0.830 29 S HN 0.523 nan 8.310 nan 0.000 0.473 30 A N 0.470 123.275 122.820 -0.026 0.000 1.940 30 A HA -0.115 4.201 4.320 -0.007 0.000 0.219 30 A C 1.482 178.875 177.584 -0.318 0.000 1.176 30 A CA 1.444 53.384 52.037 -0.161 0.000 0.631 30 A CB -0.744 18.155 19.000 -0.168 0.000 0.814 30 A HN 0.598 nan 8.150 nan 0.000 0.446 31 Y N -0.700 119.558 120.300 -0.070 0.000 2.493 31 Y HA 0.170 4.715 4.550 -0.007 0.000 0.275 31 Y C 1.858 177.656 175.900 -0.170 0.000 1.183 31 Y CA 0.306 58.320 58.100 -0.143 0.000 1.258 31 Y CB 0.061 38.480 38.460 -0.068 0.000 1.108 31 Y HN 0.336 nan 8.280 nan 0.000 0.521 32 K N 0.582 120.966 120.400 -0.027 0.000 2.074 32 K HA -0.248 4.068 4.320 -0.007 0.000 0.209 32 K C 1.291 177.855 176.600 -0.060 0.000 1.048 32 K CA 2.120 58.394 56.287 -0.022 0.000 0.926 32 K CB -0.077 32.411 32.500 -0.020 0.000 0.713 32 K HN 0.189 nan 8.250 nan 0.000 0.444 33 D N -0.488 119.852 120.400 -0.099 0.000 2.363 33 D HA -0.015 4.621 4.640 -0.007 0.000 0.220 33 D C 0.729 176.954 176.300 -0.126 0.000 0.994 33 D CA 0.647 54.590 54.000 -0.094 0.000 0.890 33 D CB 0.172 40.917 40.800 -0.092 0.000 0.906 33 D HN 0.334 nan 8.370 nan 0.000 0.530 34 N N -1.458 117.100 118.700 -0.236 0.000 2.622 34 N HA 0.214 4.950 4.740 -0.007 0.000 0.213 34 N C -0.483 174.820 175.510 -0.346 0.000 1.037 34 N CA 0.340 53.131 53.050 -0.432 0.000 0.999 34 N CB 0.463 38.385 38.487 -0.941 0.000 1.342 34 N HN 0.032 nan 8.380 nan 0.000 0.465 35 F N -1.299 118.721 119.950 0.117 0.000 2.807 35 F HA 0.423 4.946 4.527 -0.007 0.000 0.316 35 F C -1.377 174.458 175.800 0.059 0.000 1.162 35 F CA -1.511 56.508 58.000 0.033 0.000 0.910 35 F CB 0.556 39.542 39.000 -0.022 0.000 1.314 35 F HN -0.306 nan 8.300 nan 0.000 0.454 36 L N 2.817 124.194 121.223 0.258 0.000 2.483 36 L HA 0.273 4.609 4.340 -0.007 0.000 0.275 36 L C -0.309 176.755 176.870 0.324 0.000 1.220 36 L CA -0.175 54.778 54.840 0.188 0.000 0.833 36 L CB 0.190 42.247 42.059 -0.003 0.000 1.102 36 L HN 0.374 nan 8.230 nan 0.000 0.490 37 I N 1.846 122.617 120.570 0.335 0.000 2.410 37 I HA 0.445 4.611 4.170 -0.007 0.000 0.286 37 I C 0.421 176.864 176.117 0.543 0.000 1.009 37 I CA -0.010 61.565 61.300 0.458 0.000 1.111 37 I CB 1.126 39.391 38.000 0.441 0.000 1.262 37 I HN 0.608 nan 8.210 nan 0.000 0.443 38 G N 4.161 113.267 108.800 0.509 0.000 2.537 38 G HA2 0.856 4.812 3.960 -0.007 0.000 0.308 38 G HA3 0.856 4.812 3.960 -0.007 0.000 0.308 38 G C -1.488 173.455 174.900 0.071 0.000 1.237 38 G CA -0.637 44.654 45.100 0.318 0.000 0.968 38 G HN 0.724 nan 8.290 nan 0.000 0.481 39 A N -0.605 122.033 122.820 -0.303 0.000 2.486 39 A HA 0.841 5.157 4.320 -0.007 0.000 0.300 39 A C -0.025 177.366 177.584 -0.323 0.000 1.048 39 A CA -0.069 51.671 52.037 -0.494 0.000 0.696 39 A CB 1.456 19.716 19.000 -1.233 0.000 1.278 39 A HN 2.034 nan 8.150 nan 0.000 0.405 40 A N 1.977 124.566 122.820 -0.385 0.000 2.409 40 A HA 0.605 4.921 4.320 -0.007 0.000 0.267 40 A C -0.336 176.957 177.584 -0.484 0.000 1.127 40 A CA 0.046 51.708 52.037 -0.626 0.000 0.795 40 A CB -0.303 17.789 19.000 -1.512 0.000 1.061 40 A HN 0.822 nan 8.150 nan 0.000 0.502 41 L N 3.273 124.301 121.223 -0.325 0.000 2.313 41 L HA 0.312 4.648 4.340 -0.007 0.000 0.283 41 L C 0.161 176.907 176.870 -0.206 0.000 1.013 41 L CA -1.010 53.684 54.840 -0.244 0.000 0.816 41 L CB 1.513 43.455 42.059 -0.195 0.000 1.236 41 L HN 0.955 nan 8.230 nan 0.000 0.419 42 N N 2.175 120.758 118.700 -0.195 0.000 2.347 42 N HA 0.222 4.958 4.740 -0.007 0.000 0.253 42 N C 0.814 176.274 175.510 -0.083 0.000 1.274 42 N CA 0.037 53.010 53.050 -0.128 0.000 0.941 42 N CB 0.758 39.189 38.487 -0.094 0.000 1.200 42 N HN 0.599 nan 8.380 nan 0.000 0.514 43 A N -0.549 122.247 122.820 -0.040 0.000 1.930 43 A HA -0.102 4.214 4.320 -0.007 0.000 0.217 43 A C 1.978 179.549 177.584 -0.023 0.000 1.175 43 A CA 1.709 53.741 52.037 -0.008 0.000 0.627 43 A CB -1.432 17.580 19.000 0.020 0.000 0.815 43 A HN 0.795 nan 8.150 nan 0.000 0.443 44 T N 0.413 114.948 114.554 -0.031 0.000 2.746 44 T HA -0.082 4.264 4.350 -0.007 0.000 0.267 44 T C 1.788 176.450 174.700 -0.064 0.000 1.039 44 T CA 1.538 63.619 62.100 -0.030 0.000 1.142 44 T CB -0.380 68.475 68.868 -0.022 0.000 0.866 44 T HN 0.443 nan 8.240 nan 0.000 0.444 45 I N 1.330 121.832 120.570 -0.114 0.000 2.202 45 I HA -0.113 4.053 4.170 -0.007 0.000 0.242 45 I C 2.848 178.770 176.117 -0.326 0.000 1.091 45 I CA 1.051 62.237 61.300 -0.190 0.000 1.368 45 I CB -0.442 37.422 38.000 -0.228 0.000 1.058 45 I HN 0.170 nan 8.210 nan 0.000 0.410 46 A N 0.666 123.283 122.820 -0.339 0.000 2.172 46 A HA -0.155 4.161 4.320 -0.007 0.000 0.216 46 A C 2.412 179.914 177.584 -0.137 0.000 1.154 46 A CA 1.524 53.288 52.037 -0.454 0.000 0.701 46 A CB -0.673 18.215 19.000 -0.187 0.000 0.789 46 A HN 0.543 nan 8.150 nan 0.000 0.465 47 S N -1.165 114.511 115.700 -0.040 0.000 2.442 47 S HA 0.190 4.656 4.470 -0.007 0.000 0.236 47 S C 1.663 176.336 174.600 0.121 0.000 1.007 47 S CA 1.411 59.642 58.200 0.052 0.000 0.965 47 S CB -0.725 62.498 63.200 0.037 0.000 0.773 47 S HN 1.941 nan 8.310 nan 0.000 0.504 48 G N 0.475 109.368 108.800 0.154 0.000 2.159 48 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.256 48 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.256 48 G C 0.887 175.880 174.900 0.155 0.000 0.977 48 G CA 0.351 45.619 45.100 0.281 0.000 0.652 48 G HN 1.308 nan 8.290 nan 0.000 0.531 49 A N -0.441 122.433 122.820 0.090 0.000 2.014 49 A HA 0.259 4.575 4.320 -0.007 0.000 0.218 49 A C 1.251 178.865 177.584 0.050 0.000 1.163 49 A CA 1.644 53.717 52.037 0.059 0.000 0.652 49 A CB 0.016 19.040 19.000 0.040 0.000 0.808 49 A HN 0.509 nan 8.150 nan 0.000 0.449 50 D N -0.113 120.316 120.400 0.049 0.000 2.428 50 D HA 0.235 4.871 4.640 -0.007 0.000 0.221 50 D C 1.027 177.351 176.300 0.040 0.000 1.123 50 D CA -0.091 53.926 54.000 0.029 0.000 0.869 50 D CB 1.014 41.818 40.800 0.007 0.000 1.032 50 D HN 0.458 nan 8.370 nan 0.000 0.506 51 E N 4.066 124.286 120.200 0.033 0.000 2.150 51 E HA -0.194 4.152 4.350 -0.007 0.000 0.193 51 E C 1.731 178.339 176.600 0.012 0.000 0.985 51 E CA 0.976 57.396 56.400 0.033 0.000 0.814 51 E CB -0.003 29.712 29.700 0.025 0.000 0.752 51 E HN 0.374 nan 8.360 nan 0.000 0.466 52 R N 0.203 120.702 120.500 -0.002 0.000 2.070 52 R HA -0.039 4.297 4.340 -0.007 0.000 0.233 52 R C 2.390 178.663 176.300 -0.045 0.000 1.137 52 R CA 1.653 57.739 56.100 -0.024 0.000 0.945 52 R CB -0.354 29.930 30.300 -0.026 0.000 0.845 52 R HN 0.320 nan 8.270 nan 0.000 0.430 53 L N 0.905 122.106 121.223 -0.037 0.000 2.093 53 L HA -0.197 4.139 4.340 -0.007 0.000 0.208 53 L C 1.902 178.764 176.870 -0.014 0.000 1.085 53 L CA 1.046 55.855 54.840 -0.052 0.000 0.755 53 L CB -0.442 41.586 42.059 -0.052 0.000 0.904 53 L HN 0.299 nan 8.230 nan 0.000 0.435 54 N N -0.694 118.028 118.700 0.036 0.000 2.104 54 N HA -0.162 4.574 4.740 -0.007 0.000 0.190 54 N C 1.780 177.243 175.510 -0.079 0.000 1.024 54 N CA 1.880 54.947 53.050 0.028 0.000 0.853 54 N CB -0.680 37.858 38.487 0.084 0.000 1.008 54 N HN 0.248 nan 8.380 nan 0.000 0.424 55 T N 2.154 116.681 114.554 -0.045 0.000 2.708 55 T HA -0.043 4.303 4.350 -0.007 0.000 0.266 55 T C 2.049 176.699 174.700 -0.084 0.000 1.037 55 T CA 0.533 62.599 62.100 -0.055 0.000 1.146 55 T CB -0.382 68.464 68.868 -0.037 0.000 0.865 55 T HN 0.173 nan 8.240 nan 0.000 0.435 56 L N 0.460 121.617 121.223 -0.111 0.000 2.012 56 L HA -0.104 4.232 4.340 -0.007 0.000 0.210 56 L C 2.307 179.094 176.870 -0.140 0.000 1.073 56 L CA 1.622 56.350 54.840 -0.187 0.000 0.748 56 L CB -0.331 41.547 42.059 -0.301 0.000 0.891 56 L HN 0.275 nan 8.230 nan 0.000 0.431 57 I N -0.136 120.413 120.570 -0.036 0.000 2.226 57 I HA -0.281 3.885 4.170 -0.007 0.000 0.245 57 I C 2.730 178.885 176.117 0.062 0.000 1.100 57 I CA 1.156 62.545 61.300 0.148 0.000 1.374 57 I CB -0.503 37.607 38.000 0.184 0.000 1.057 57 I HN 0.350 nan 8.210 nan 0.000 0.413 58 A N 0.515 123.285 122.820 -0.084 0.000 1.972 58 A HA -0.250 4.066 4.320 -0.007 0.000 0.219 58 A C 2.388 179.951 177.584 -0.036 0.000 1.169 58 A CA 1.797 53.784 52.037 -0.084 0.000 0.635 58 A CB -0.479 18.451 19.000 -0.116 0.000 0.810 58 A HN 0.384 nan 8.150 nan 0.000 0.446 59 K N -0.770 119.594 120.400 -0.059 0.000 2.062 59 K HA -0.130 4.186 4.320 -0.007 0.000 0.205 59 K C 1.578 178.125 176.600 -0.088 0.000 1.051 59 K CA 1.512 57.765 56.287 -0.057 0.000 0.941 59 K CB -0.032 32.431 32.500 -0.060 0.000 0.719 59 K HN 0.379 nan 8.250 nan 0.000 0.440 60 E N -0.635 119.441 120.200 -0.207 0.000 2.251 60 E HA 0.071 4.417 4.350 -0.007 0.000 0.194 60 E C -0.133 176.147 176.600 -0.533 0.000 0.964 60 E CA 0.425 56.560 56.400 -0.442 0.000 0.868 60 E CB 0.324 29.536 29.700 -0.813 0.000 0.828 60 E HN 0.099 nan 8.360 nan 0.000 0.481 61 F N 1.714 121.715 119.950 0.085 0.000 2.522 61 F HA 0.246 4.769 4.527 -0.007 0.000 0.324 61 F C 0.962 176.821 175.800 0.098 0.000 1.077 61 F CA -1.087 56.983 58.000 0.116 0.000 0.944 61 F CB 1.037 40.104 39.000 0.111 0.000 1.175 61 F HN -0.162 nan 8.300 nan 0.000 0.468 62 N N -0.651 118.232 118.700 0.305 0.000 2.197 62 N HA 0.178 4.914 4.740 -0.007 0.000 0.228 62 N C -0.559 175.086 175.510 0.224 0.000 1.212 62 N CA -0.103 53.072 53.050 0.208 0.000 0.883 62 N CB 1.064 39.636 38.487 0.143 0.000 1.107 62 N HN 0.334 nan 8.380 nan 0.000 0.519 63 S N 0.287 116.152 115.700 0.274 0.000 2.564 63 S HA 0.812 5.278 4.470 -0.007 0.000 0.274 63 S C -1.348 173.380 174.600 0.213 0.000 1.124 63 S CA -0.896 57.481 58.200 0.294 0.000 0.869 63 S CB 0.767 64.166 63.200 0.331 0.000 1.105 63 S HN 0.294 nan 8.310 nan 0.000 0.472 64 I N 0.070 120.750 120.570 0.184 0.000 2.894 64 I HA 0.763 4.929 4.170 -0.007 0.000 0.302 64 I C -1.020 175.247 176.117 0.250 0.000 1.188 64 I CA -0.669 60.714 61.300 0.139 0.000 1.014 64 I CB 2.343 40.383 38.000 0.066 0.000 1.242 64 I HN 0.450 nan 8.210 nan 0.000 0.430 65 T N 3.581 118.233 114.554 0.163 0.000 2.886 65 T HA 0.519 4.865 4.350 -0.007 0.000 0.292 65 T C -2.886 171.653 174.700 -0.268 0.000 1.012 65 T CA -1.213 60.875 62.100 -0.019 0.000 0.982 65 T CB 2.122 70.946 68.868 -0.072 0.000 1.018 65 T HN 0.505 nan 8.240 nan 0.000 0.451 66 P HA 0.221 nan 4.420 nan 0.000 0.282 66 P C 0.484 177.570 177.300 -0.356 0.000 1.262 66 P CA -0.097 62.509 63.100 -0.823 0.000 0.773 66 P CB 1.235 32.264 31.700 -1.118 0.000 0.879 67 E N 3.470 123.465 120.200 -0.343 0.000 2.106 67 E HA -0.174 4.172 4.350 -0.007 0.000 0.192 67 E C 0.721 177.356 176.600 0.058 0.000 0.984 67 E CA 1.167 57.383 56.400 -0.306 0.000 0.806 67 E CB 0.235 29.701 29.700 -0.389 0.000 0.750 67 E HN 0.399 nan 8.360 nan 0.000 0.458 68 N N -1.443 117.271 118.700 0.023 0.000 2.113 68 N HA -0.025 4.711 4.740 -0.007 0.000 0.236 68 N C 1.604 177.157 175.510 0.072 0.000 1.263 68 N CA 0.716 53.825 53.050 0.100 0.000 0.831 68 N CB 0.278 38.816 38.487 0.086 0.000 1.259 68 N HN 0.287 nan 8.380 nan 0.000 0.469 69 C N 0.482 119.789 119.300 0.011 0.000 2.472 69 C HA 0.267 4.723 4.460 -0.007 0.000 0.278 69 C C 1.901 176.941 174.990 0.083 0.000 1.447 69 C CA 0.001 59.044 59.018 0.041 0.000 1.773 69 C CB -1.361 26.402 27.740 0.039 0.000 1.793 69 C HN 0.218 nan 8.230 nan 0.000 0.544 70 M N 0.378 120.029 119.600 0.084 0.000 2.383 70 M HA 0.192 4.668 4.480 -0.007 0.000 0.247 70 M C 0.238 176.676 176.300 0.230 0.000 1.117 70 M CA 0.192 55.609 55.300 0.196 0.000 0.995 70 M CB -0.029 32.709 32.600 0.230 0.000 1.480 70 M HN 0.278 nan 8.290 nan 0.000 0.485 71 K N 0.720 121.232 120.400 0.185 0.000 2.326 71 K HA -0.060 4.256 4.320 -0.007 0.000 0.275 71 K C 0.604 177.362 176.600 0.264 0.000 1.018 71 K CA -0.389 56.040 56.287 0.237 0.000 0.962 71 K CB 0.994 33.633 32.500 0.232 0.000 0.953 71 K HN 0.200 nan 8.250 nan 0.000 0.475 72 W N 3.176 124.530 121.300 0.091 0.000 2.302 72 W HA -0.186 4.469 4.660 -0.007 0.000 0.320 72 W C 1.421 177.871 176.519 -0.115 0.000 1.241 72 W CA 2.506 59.834 57.345 -0.029 0.000 1.264 72 W CB -0.696 28.640 29.460 -0.206 0.000 1.154 72 W HN 0.807 nan 8.180 nan 0.000 0.483 73 G N -0.445 108.440 108.800 0.142 0.000 2.598 73 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.215 73 G HA3 -0.028 3.928 3.960 -0.007 0.000 0.215 73 G C 1.321 176.199 174.900 -0.036 0.000 1.131 73 G CA 1.036 46.014 45.100 -0.203 0.000 0.785 73 G HN 0.228 nan 8.290 nan 0.000 0.539 74 V N -0.098 119.842 119.914 0.043 0.000 2.672 74 V HA 0.106 4.223 4.120 -0.007 0.000 0.242 74 V C 2.351 178.465 176.094 0.034 0.000 1.059 74 V CA 0.628 62.957 62.300 0.049 0.000 1.081 74 V CB 0.031 31.892 31.823 0.064 0.000 0.752 74 V HN 0.308 nan 8.190 nan 0.000 0.472 75 L N 0.371 121.601 121.223 0.012 0.000 2.141 75 L HA 0.077 4.413 4.340 -0.007 0.000 0.209 75 L C 1.196 177.942 176.870 -0.205 0.000 1.094 75 L CA 1.682 56.465 54.840 -0.095 0.000 0.763 75 L CB -0.266 41.727 42.059 -0.110 0.000 0.908 75 L HN 0.234 nan 8.230 nan 0.000 0.437 76 R N -0.041 120.360 120.500 -0.164 0.000 2.803 76 R HA 0.364 4.700 4.340 -0.007 0.000 0.276 76 R C -0.799 175.519 176.300 0.030 0.000 0.978 76 R CA -0.665 55.288 56.100 -0.245 0.000 0.939 76 R CB 1.228 31.219 30.300 -0.515 0.000 1.179 76 R HN 0.125 nan 8.270 nan 0.000 0.472 77 D N 0.753 121.097 120.400 -0.093 0.000 2.451 77 D HA 0.175 4.811 4.640 -0.007 0.000 0.259 77 D C 0.709 176.697 176.300 -0.520 0.000 1.201 77 D CA -0.597 53.291 54.000 -0.185 0.000 1.028 77 D CB 0.552 41.267 40.800 -0.141 0.000 1.095 77 D HN 0.442 nan 8.370 nan 0.000 0.539 78 A N -0.850 121.496 122.820 -0.790 0.000 2.121 78 A HA -0.153 4.163 4.320 -0.007 0.000 0.218 78 A C 1.829 179.215 177.584 -0.330 0.000 1.154 78 A CA 1.088 52.662 52.037 -0.772 0.000 0.679 78 A CB -0.693 17.989 19.000 -0.530 0.000 0.795 78 A HN 0.599 nan 8.150 nan 0.000 0.458 79 Q N -1.694 117.969 119.800 -0.229 0.000 2.360 79 Q HA 0.263 4.599 4.340 -0.007 0.000 0.202 79 Q C 1.068 177.014 176.000 -0.090 0.000 0.915 79 Q CA 0.321 56.049 55.803 -0.124 0.000 0.943 79 Q CB 0.246 28.931 28.738 -0.087 0.000 1.064 79 Q HN 0.828 nan 8.270 nan 0.000 0.511 80 G N 1.040 109.765 108.800 -0.125 0.000 2.176 80 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.253 80 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.253 80 G C -0.072 174.698 174.900 -0.217 0.000 0.979 80 G CA -0.190 44.831 45.100 -0.132 0.000 0.641 80 G HN 0.341 nan 8.290 nan 0.000 0.530 81 Q N -0.822 118.899 119.800 -0.131 0.000 2.327 81 Q HA 0.457 4.793 4.340 -0.007 0.000 0.254 81 Q C -0.299 175.623 176.000 -0.129 0.000 0.952 81 Q CA -0.190 55.598 55.803 -0.024 0.000 0.884 81 Q CB 0.631 29.375 28.738 0.011 0.000 1.224 81 Q HN 0.432 nan 8.270 nan 0.000 0.422 82 W N 1.792 123.008 121.300 -0.141 0.000 2.496 82 W HA 0.381 5.037 4.660 -0.007 0.000 0.327 82 W C 0.169 176.491 176.519 -0.329 0.000 1.086 82 W CA -0.522 56.621 57.345 -0.336 0.000 1.222 82 W CB 0.869 30.054 29.460 -0.458 0.000 1.304 82 W HN 0.445 nan 8.180 nan 0.000 0.547 83 N N 1.895 120.478 118.700 -0.196 0.000 2.519 83 N HA 0.142 4.878 4.740 -0.007 0.000 0.286 83 N C -0.812 174.633 175.510 -0.109 0.000 1.079 83 N CA -0.808 52.190 53.050 -0.087 0.000 0.878 83 N CB 0.644 39.128 38.487 -0.006 0.000 1.375 83 N HN 0.593 nan 8.380 nan 0.000 0.514 84 W N 2.848 124.249 121.300 0.169 0.000 3.256 84 W HA 0.263 4.919 4.660 -0.007 0.000 0.269 84 W C 2.020 178.636 176.519 0.161 0.000 1.310 84 W CA -0.414 57.036 57.345 0.177 0.000 1.673 84 W CB 0.522 30.062 29.460 0.133 0.000 1.115 84 W HN 0.537 nan 8.180 nan 0.000 0.686 85 K N 0.910 121.485 120.400 0.292 0.000 2.020 85 K HA -0.234 4.082 4.320 -0.007 0.000 0.212 85 K C 1.292 178.021 176.600 0.215 0.000 1.050 85 K CA 2.255 58.674 56.287 0.220 0.000 0.929 85 K CB -0.164 32.425 32.500 0.148 0.000 0.714 85 K HN 0.006 nan 8.250 nan 0.000 0.443 86 D N -0.182 120.334 120.400 0.193 0.000 2.137 86 D HA -0.055 4.581 4.640 -0.007 0.000 0.202 86 D C 1.833 178.269 176.300 0.227 0.000 0.970 86 D CA 1.196 55.298 54.000 0.171 0.000 0.837 86 D CB -0.165 40.706 40.800 0.118 0.000 0.981 86 D HN 0.375 nan 8.370 nan 0.000 0.475 87 A N 1.255 124.256 122.820 0.303 0.000 1.902 87 A HA -0.181 4.135 4.320 -0.007 0.000 0.217 87 A C 1.833 179.641 177.584 0.374 0.000 1.181 87 A CA 1.579 53.840 52.037 0.372 0.000 0.623 87 A CB -0.350 19.018 19.000 0.614 0.000 0.818 87 A HN -0.004 nan 8.150 nan 0.000 0.443 88 D N 0.035 120.695 120.400 0.433 0.000 2.117 88 D HA -0.030 4.606 4.640 -0.007 0.000 0.197 88 D C 2.247 178.663 176.300 0.192 0.000 0.987 88 D CA 1.447 55.635 54.000 0.313 0.000 0.829 88 D CB -0.407 40.565 40.800 0.286 0.000 0.961 88 D HN 0.401 nan 8.370 nan 0.000 0.460 89 A N 0.326 123.263 122.820 0.195 0.000 1.908 89 A HA -0.197 4.119 4.320 -0.007 0.000 0.218 89 A C 2.146 179.825 177.584 0.158 0.000 1.181 89 A CA 1.198 53.329 52.037 0.155 0.000 0.627 89 A CB -1.078 18.006 19.000 0.140 0.000 0.818 89 A HN 0.296 nan 8.150 nan 0.000 0.445 90 F N 0.730 120.696 119.950 0.026 0.000 2.095 90 F HA -0.173 4.349 4.527 -0.007 0.000 0.298 90 F C 2.193 177.987 175.800 -0.010 0.000 1.104 90 F CA 2.161 60.150 58.000 -0.019 0.000 1.232 90 F CB -0.250 38.706 39.000 -0.075 0.000 0.987 90 F HN 0.030 nan 8.300 nan 0.000 0.475 91 V N 0.502 120.437 119.914 0.034 0.000 2.427 91 V HA -0.247 3.869 4.120 -0.007 0.000 0.248 91 V C 2.728 178.759 176.094 -0.105 0.000 1.051 91 V CA 1.556 63.773 62.300 -0.138 0.000 1.048 91 V CB -1.515 30.115 31.823 -0.322 0.000 0.666 91 V HN 0.497 nan 8.190 nan 0.000 0.456 92 A N -0.388 122.418 122.820 -0.023 0.000 1.933 92 A HA -0.243 4.073 4.320 -0.007 0.000 0.218 92 A C 2.107 179.673 177.584 -0.031 0.000 1.175 92 A CA 2.010 54.038 52.037 -0.015 0.000 0.628 92 A CB -0.684 18.333 19.000 0.029 0.000 0.814 92 A HN 0.523 nan 8.150 nan 0.000 0.444 93 F N 0.944 120.801 119.950 -0.155 0.000 2.113 93 F HA 0.000 4.523 4.527 -0.007 0.000 0.297 93 F C 2.374 178.099 175.800 -0.125 0.000 1.103 93 F CA 1.680 59.611 58.000 -0.115 0.000 1.248 93 F CB -0.669 38.235 39.000 -0.161 0.000 0.999 93 F HN 0.217 nan 8.300 nan 0.000 0.475 94 G N -1.070 107.679 108.800 -0.084 0.000 2.442 94 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.219 94 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.219 94 G C 1.619 176.441 174.900 -0.130 0.000 1.141 94 G CA 1.411 46.425 45.100 -0.142 0.000 0.763 94 G HN 0.396 nan 8.290 nan 0.000 0.554 95 T N 0.217 114.688 114.554 -0.140 0.000 2.777 95 T HA -0.058 4.288 4.350 -0.007 0.000 0.266 95 T C 2.228 176.824 174.700 -0.174 0.000 1.040 95 T CA 1.476 63.503 62.100 -0.122 0.000 1.141 95 T CB -0.131 68.680 68.868 -0.096 0.000 0.868 95 T HN 0.440 nan 8.240 nan 0.000 0.444 96 K N 0.402 120.640 120.400 -0.270 0.000 2.063 96 K HA -0.165 4.151 4.320 -0.007 0.000 0.208 96 K C 1.654 177.930 176.600 -0.540 0.000 1.048 96 K CA 1.401 57.426 56.287 -0.437 0.000 0.928 96 K CB -0.085 32.053 32.500 -0.604 0.000 0.713 96 K HN 0.440 nan 8.250 nan 0.000 0.442 97 H N -0.159 118.726 119.070 -0.308 0.000 2.529 97 H HA 0.042 4.594 4.556 -0.007 0.000 0.277 97 H C 0.037 175.279 175.328 -0.142 0.000 1.004 97 H CA 0.162 56.055 56.048 -0.259 0.000 1.167 97 H CB 0.068 29.593 29.762 -0.394 0.000 1.445 97 H HN 0.313 nan 8.280 nan 0.000 0.554 98 N N 1.218 119.890 118.700 -0.047 0.000 2.705 98 N HA -0.191 4.545 4.740 -0.007 0.000 0.255 98 N C -1.055 174.473 175.510 0.029 0.000 1.008 98 N CA 0.192 53.233 53.050 -0.015 0.000 0.742 98 N CB -1.608 36.872 38.487 -0.011 0.000 0.906 98 N HN 0.355 nan 8.380 nan 0.000 0.541 99 L N 1.074 122.316 121.223 0.031 0.000 2.322 99 L HA 0.306 4.642 4.340 -0.007 0.000 0.279 99 L C 1.129 178.056 176.870 0.094 0.000 1.036 99 L CA -1.007 53.882 54.840 0.082 0.000 0.807 99 L CB 1.287 43.396 42.059 0.082 0.000 1.226 99 L HN 0.320 nan 8.230 nan 0.000 0.433 100 H N 4.350 123.444 119.070 0.040 0.000 2.964 100 H HA 0.190 4.742 4.556 -0.007 0.000 0.328 100 H C -1.127 174.224 175.328 0.039 0.000 1.030 100 H CA 0.368 56.438 56.048 0.037 0.000 1.445 100 H CB 0.803 30.599 29.762 0.057 0.000 1.449 100 H HN 0.498 nan 8.280 nan 0.000 0.581 101 M N 5.502 124.886 119.600 -0.360 0.000 2.321 101 M HA 0.235 4.711 4.480 -0.007 0.000 0.315 101 M C -0.901 175.190 176.300 -0.349 0.000 1.052 101 M CA -1.046 54.136 55.300 -0.196 0.000 0.936 101 M CB 2.391 34.942 32.600 -0.082 0.000 1.639 101 M HN 0.216 nan 8.290 nan 0.000 0.433 102 V N 2.368 122.171 119.914 -0.185 0.000 2.347 102 V HA 0.505 4.621 4.120 -0.007 0.000 0.280 102 V C 0.586 176.432 176.094 -0.414 0.000 1.021 102 V CA -0.802 61.342 62.300 -0.259 0.000 0.847 102 V CB 1.345 33.121 31.823 -0.078 0.000 0.990 102 V HN 1.004 nan 8.190 nan 0.000 0.444 103 G N 2.482 110.765 108.800 -0.862 0.000 2.406 103 G HA2 0.397 4.353 3.960 -0.007 0.000 0.251 103 G HA3 0.397 4.353 3.960 -0.007 0.000 0.251 103 G C -0.683 173.900 174.900 -0.528 0.000 1.271 103 G CA 0.114 44.362 45.100 -1.419 0.000 0.859 103 G HN 0.919 nan 8.290 nan 0.000 0.540 104 H N -0.186 118.727 119.070 -0.262 0.000 3.018 104 H HA 0.586 5.138 4.556 -0.007 0.000 0.334 104 H C -0.733 174.693 175.328 0.163 0.000 0.983 104 H CA -0.232 55.818 56.048 0.002 0.000 1.363 104 H CB 1.948 31.669 29.762 -0.069 0.000 1.668 104 H HN 0.670 nan 8.280 nan 0.000 0.513 105 T N 4.747 119.264 114.554 -0.062 0.000 2.923 105 T HA 0.264 4.610 4.350 -0.007 0.000 0.311 105 T C 0.638 175.439 174.700 0.167 0.000 1.183 105 T CA -0.701 61.401 62.100 0.005 0.000 1.020 105 T CB 1.080 69.654 68.868 -0.490 0.000 1.165 105 T HN 0.543 nan 8.240 nan 0.000 0.482 106 L N 2.769 124.043 121.223 0.086 0.000 2.044 106 L HA 0.283 4.619 4.340 -0.007 0.000 0.205 106 L C 0.421 177.402 176.870 0.185 0.000 1.075 106 L CA 0.700 55.550 54.840 0.016 0.000 0.747 106 L CB 0.034 41.915 42.059 -0.297 0.000 0.903 106 L HN 0.402 nan 8.230 nan 0.000 0.435 107 V N -0.917 119.037 119.914 0.066 0.000 2.409 107 V HA 0.331 4.447 4.120 -0.007 0.000 0.290 107 V C -1.380 174.819 176.094 0.175 0.000 1.017 107 V CA -0.521 61.782 62.300 0.004 0.000 0.841 107 V CB 1.802 33.438 31.823 -0.311 0.000 1.003 107 V HN 0.243 nan 8.190 nan 0.000 0.426 108 W N 5.284 126.657 121.300 0.122 0.000 3.213 108 W HA 0.484 5.140 4.660 -0.007 0.000 0.318 108 W C 0.856 177.580 176.519 0.341 0.000 1.248 108 W CA -0.937 56.505 57.345 0.162 0.000 1.187 108 W CB 1.402 30.866 29.460 0.006 0.000 1.403 108 W HN 0.747 nan 8.180 nan 0.000 0.556 109 H N 0.568 119.665 119.070 0.045 0.000 2.551 109 H HA 0.309 4.861 4.556 -0.007 0.000 0.266 109 H C -0.252 174.750 175.328 -0.544 0.000 0.977 109 H CA 0.524 56.455 56.048 -0.195 0.000 1.163 109 H CB 0.124 29.765 29.762 -0.202 0.000 1.381 109 H HN 0.056 nan 8.280 nan 0.000 0.581 110 S N 0.733 115.418 115.700 -1.691 0.000 2.593 110 S HA 0.194 4.660 4.470 -0.007 0.000 0.297 110 S C -0.047 173.948 174.600 -1.008 0.000 1.112 110 S CA -0.741 56.550 58.200 -1.514 0.000 1.043 110 S CB 1.928 63.850 63.200 -2.129 0.000 1.054 110 S HN 0.425 nan 8.310 nan 0.000 0.516 111 Q N 0.154 119.605 119.800 -0.582 0.000 2.452 111 Q HA -0.192 4.144 4.340 -0.007 0.000 0.318 111 Q C -0.875 174.960 176.000 -0.276 0.000 1.386 111 Q CA 0.589 56.201 55.803 -0.318 0.000 0.872 111 Q CB -1.297 27.354 28.738 -0.144 0.000 1.151 111 Q HN 0.610 nan 8.270 nan 0.000 0.417 112 I N -0.334 120.027 120.570 -0.348 0.000 2.644 112 I HA 0.255 4.421 4.170 -0.007 0.000 0.291 112 I C -0.119 175.759 176.117 -0.399 0.000 1.180 112 I CA -1.009 60.049 61.300 -0.403 0.000 1.040 112 I CB 1.215 39.023 38.000 -0.319 0.000 1.255 112 I HN 0.113 nan 8.210 nan 0.000 0.422 113 H N 5.954 124.867 119.070 -0.260 0.000 2.928 113 H HA 0.029 4.581 4.556 -0.006 0.000 0.338 113 H C 0.035 175.252 175.328 -0.186 0.000 1.047 113 H CA 0.141 56.071 56.048 -0.196 0.000 1.435 113 H CB 0.880 30.528 29.762 -0.191 0.000 1.428 113 H HN 0.610 nan 8.280 nan 0.000 0.590 114 D N 2.839 123.258 120.400 0.032 0.000 2.221 114 D HA -0.128 4.508 4.640 -0.007 0.000 0.204 114 D C 1.529 177.794 176.300 -0.059 0.000 0.982 114 D CA 1.013 55.038 54.000 0.042 0.000 0.857 114 D CB 0.075 40.879 40.800 0.007 0.000 0.934 114 D HN 0.612 nan 8.370 nan 0.000 0.475 115 E N -0.219 119.925 120.200 -0.092 0.000 2.267 115 E HA -0.116 4.230 4.350 -0.007 0.000 0.197 115 E C 2.099 178.535 176.600 -0.274 0.000 0.998 115 E CA 0.204 56.514 56.400 -0.150 0.000 0.830 115 E CB -0.073 29.545 29.700 -0.135 0.000 0.751 115 E HN 0.148 nan 8.360 nan 0.000 0.491 116 V N -0.201 119.412 119.914 -0.503 0.000 2.427 116 V HA -0.210 3.906 4.120 -0.007 0.000 0.248 116 V C 1.331 176.855 176.094 -0.950 0.000 1.051 116 V CA 1.609 63.370 62.300 -0.897 0.000 1.048 116 V CB -0.346 30.474 31.823 -1.671 0.000 0.666 116 V HN 0.261 nan 8.190 nan 0.000 0.456 117 F N -0.550 119.181 119.950 -0.366 0.000 2.678 117 F HA 0.345 4.868 4.527 -0.007 0.000 0.291 117 F C 1.044 176.755 175.800 -0.148 0.000 1.123 117 F CA -0.061 57.739 58.000 -0.332 0.000 1.395 117 F CB 0.201 38.943 39.000 -0.430 0.000 1.121 117 F HN -0.030 nan 8.300 nan 0.000 0.592 118 K N 0.712 121.101 120.400 -0.018 0.000 2.371 118 K HA 0.289 4.605 4.320 -0.007 0.000 0.251 118 K C -0.660 175.902 176.600 -0.063 0.000 0.934 118 K CA -0.965 55.303 56.287 -0.032 0.000 0.798 118 K CB 1.583 34.018 32.500 -0.109 0.000 1.204 118 K HN -0.183 nan 8.250 nan 0.000 0.427 119 N N 0.682 119.349 118.700 -0.055 0.000 2.371 119 N HA -0.019 4.717 4.740 -0.007 0.000 0.243 119 N C 0.877 176.345 175.510 -0.070 0.000 1.287 119 N CA 0.135 53.151 53.050 -0.058 0.000 0.911 119 N CB 0.719 39.179 38.487 -0.046 0.000 1.142 119 N HN 0.747 nan 8.380 nan 0.000 0.451 120 A N 0.492 123.275 122.820 -0.060 0.000 2.070 120 A HA -0.183 4.133 4.320 -0.007 0.000 0.220 120 A C 1.210 178.757 177.584 -0.061 0.000 1.159 120 A CA 1.600 53.602 52.037 -0.059 0.000 0.656 120 A CB -0.381 18.590 19.000 -0.049 0.000 0.800 120 A HN 0.766 nan 8.150 nan 0.000 0.453 121 D N -2.475 117.888 120.400 -0.062 0.000 2.349 121 D HA 0.269 4.905 4.640 -0.007 0.000 0.224 121 D C 1.208 177.455 176.300 -0.087 0.000 1.029 121 D CA 1.028 54.990 54.000 -0.065 0.000 0.879 121 D CB -0.411 40.356 40.800 -0.055 0.000 0.906 121 D HN 0.697 nan 8.370 nan 0.000 0.528 122 G N 0.038 108.773 108.800 -0.109 0.000 2.234 122 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.235 122 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.235 122 G C 0.432 175.193 174.900 -0.231 0.000 0.997 122 G CA 0.266 45.269 45.100 -0.162 0.000 0.623 122 G HN 0.836 nan 8.290 nan 0.000 0.514 123 S N 0.501 116.099 115.700 -0.170 0.000 2.576 123 S HA 0.606 5.072 4.470 -0.007 0.000 0.276 123 S C 0.167 174.696 174.600 -0.119 0.000 1.339 123 S CA -0.606 57.492 58.200 -0.169 0.000 1.039 123 S CB 1.073 64.222 63.200 -0.085 0.000 0.902 123 S HN 0.389 nan 8.310 nan 0.000 0.516 124 Y N 1.824 122.074 120.300 -0.083 0.000 2.397 124 Y HA 0.314 4.860 4.550 -0.006 0.000 0.335 124 Y C 0.992 176.856 175.900 -0.060 0.000 1.213 124 Y CA -1.554 56.495 58.100 -0.085 0.000 1.391 124 Y CB 0.185 38.601 38.460 -0.074 0.000 1.293 124 Y HN 0.707 nan 8.280 nan 0.000 0.557 125 I N -0.027 120.621 120.570 0.130 0.000 3.079 125 I HA 0.403 4.569 4.170 -0.007 0.000 0.295 125 I C 0.453 176.593 176.117 0.038 0.000 1.094 125 I CA -0.861 60.468 61.300 0.047 0.000 1.295 125 I CB 0.846 38.846 38.000 0.001 0.000 1.443 125 I HN 0.575 nan 8.210 nan 0.000 0.607 126 S N 2.315 118.030 115.700 0.025 0.000 2.584 126 S HA 0.108 4.574 4.470 -0.007 0.000 0.270 126 S C 0.916 175.528 174.600 0.020 0.000 1.346 126 S CA -0.301 57.912 58.200 0.022 0.000 1.018 126 S CB 1.266 64.480 63.200 0.024 0.000 0.899 126 S HN 0.902 nan 8.310 nan 0.000 0.542 127 K N 1.141 121.554 120.400 0.022 0.000 2.063 127 K HA -0.167 4.149 4.320 -0.007 0.000 0.208 127 K C 2.247 178.886 176.600 0.066 0.000 1.048 127 K CA 1.451 57.763 56.287 0.042 0.000 0.928 127 K CB -0.913 31.609 32.500 0.037 0.000 0.713 127 K HN 0.790 nan 8.250 nan 0.000 0.442 128 A N 0.943 123.795 122.820 0.053 0.000 1.902 128 A HA -0.128 4.188 4.320 -0.007 0.000 0.217 128 A C 2.321 179.944 177.584 0.064 0.000 1.181 128 A CA 1.961 54.034 52.037 0.060 0.000 0.623 128 A CB -0.819 18.207 19.000 0.045 0.000 0.818 128 A HN 0.505 nan 8.150 nan 0.000 0.443 129 A N -0.774 122.076 122.820 0.049 0.000 1.898 129 A HA -0.001 4.315 4.320 -0.007 0.000 0.216 129 A C 2.113 179.730 177.584 0.054 0.000 1.181 129 A CA 1.701 53.763 52.037 0.042 0.000 0.620 129 A CB -0.549 18.463 19.000 0.020 0.000 0.819 129 A HN 0.615 nan 8.150 nan 0.000 0.442 130 L N -0.388 120.869 121.223 0.057 0.000 2.093 130 L HA -0.130 4.206 4.340 -0.007 0.000 0.208 130 L C 2.481 179.473 176.870 0.203 0.000 1.085 130 L CA 2.546 57.436 54.840 0.084 0.000 0.755 130 L CB -0.751 41.351 42.059 0.073 0.000 0.904 130 L HN 0.529 nan 8.230 nan 0.000 0.435 131 Q N 0.140 120.052 119.800 0.186 0.000 2.096 131 Q HA -0.286 4.050 4.340 -0.007 0.000 0.204 131 Q C 2.325 178.434 176.000 0.183 0.000 0.982 131 Q CA 2.315 58.239 55.803 0.202 0.000 0.850 131 Q CB -0.304 28.525 28.738 0.152 0.000 0.901 131 Q HN 0.513 nan 8.270 nan 0.000 0.422 132 K N -0.179 120.307 120.400 0.142 0.000 2.057 132 K HA -0.166 4.150 4.320 -0.007 0.000 0.207 132 K C 1.947 178.647 176.600 0.166 0.000 1.049 132 K CA 1.546 57.909 56.287 0.127 0.000 0.931 132 K CB -0.008 32.548 32.500 0.094 0.000 0.714 132 K HN 0.145 nan 8.250 nan 0.000 0.440 133 K N 0.299 120.816 120.400 0.196 0.000 2.057 133 K HA -0.164 4.152 4.320 -0.007 0.000 0.207 133 K C 2.210 179.055 176.600 0.408 0.000 1.049 133 K CA 1.723 58.179 56.287 0.283 0.000 0.931 133 K CB -0.171 32.483 32.500 0.258 0.000 0.714 133 K HN 0.274 nan 8.250 nan 0.000 0.440 134 M N 1.345 121.212 119.600 0.445 0.000 2.117 134 M HA -0.224 4.252 4.480 -0.007 0.000 0.262 134 M C 1.673 178.129 176.300 0.260 0.000 1.065 134 M CA 1.753 57.328 55.300 0.459 0.000 1.114 134 M CB 0.004 32.847 32.600 0.404 0.000 1.361 134 M HN 0.112 nan 8.290 nan 0.000 0.408 135 E N -0.003 120.313 120.200 0.193 0.000 2.058 135 E HA -0.277 4.069 4.350 -0.007 0.000 0.194 135 E C 1.907 178.565 176.600 0.098 0.000 0.997 135 E CA 1.782 58.251 56.400 0.114 0.000 0.801 135 E CB -0.219 29.539 29.700 0.097 0.000 0.746 135 E HN 0.623 nan 8.360 nan 0.000 0.450 136 E N -0.092 120.190 120.200 0.136 0.000 2.077 136 E HA -0.254 4.092 4.350 -0.007 0.000 0.193 136 E C 2.062 178.755 176.600 0.155 0.000 0.989 136 E CA 1.159 57.639 56.400 0.134 0.000 0.800 136 E CB -0.021 29.786 29.700 0.179 0.000 0.746 136 E HN 0.250 nan 8.360 nan 0.000 0.452 137 H N 0.234 119.324 119.070 0.034 0.000 2.321 137 H HA -0.058 4.494 4.556 -0.007 0.000 0.300 137 H C 1.985 177.289 175.328 -0.040 0.000 1.087 137 H CA 2.157 58.153 56.048 -0.087 0.000 1.319 137 H CB -0.082 29.281 29.762 -0.666 0.000 1.379 137 H HN 0.161 nan 8.280 nan 0.000 0.501 138 I N -0.606 119.940 120.570 -0.040 0.000 2.252 138 I HA -0.230 3.936 4.170 -0.007 0.000 0.245 138 I C 2.186 178.193 176.117 -0.185 0.000 1.102 138 I CA 1.465 62.657 61.300 -0.181 0.000 1.385 138 I CB -0.331 37.583 38.000 -0.144 0.000 1.064 138 I HN 0.306 nan 8.210 nan 0.000 0.414 139 T N 0.130 114.620 114.554 -0.105 0.000 2.720 139 T HA -0.166 4.180 4.350 -0.007 0.000 0.268 139 T C 1.896 176.500 174.700 -0.160 0.000 1.037 139 T CA 2.050 64.084 62.100 -0.109 0.000 1.144 139 T CB -0.298 68.533 68.868 -0.062 0.000 0.864 139 T HN 0.372 nan 8.240 nan 0.000 0.444 140 T N 2.054 116.497 114.554 -0.185 0.000 2.732 140 T HA 0.028 4.374 4.350 -0.007 0.000 0.261 140 T C 1.871 176.392 174.700 -0.297 0.000 1.040 140 T CA 0.796 62.707 62.100 -0.314 0.000 1.145 140 T CB -0.398 68.152 68.868 -0.530 0.000 0.866 140 T HN 0.116 nan 8.240 nan 0.000 0.427 141 L N 1.518 122.623 121.223 -0.196 0.000 2.023 141 L HA 0.287 4.623 4.340 -0.007 0.000 0.205 141 L C 2.568 179.412 176.870 -0.044 0.000 1.073 141 L CA 1.912 56.738 54.840 -0.023 0.000 0.745 141 L CB -1.222 40.801 42.059 -0.059 0.000 0.900 141 L HN 0.206 nan 8.230 nan 0.000 0.435 142 A N -0.575 122.131 122.820 -0.189 0.000 2.015 142 A HA 0.015 4.331 4.320 -0.007 0.000 0.219 142 A C 2.266 179.840 177.584 -0.017 0.000 1.163 142 A CA 1.300 53.282 52.037 -0.090 0.000 0.646 142 A CB -1.455 17.320 19.000 -0.376 0.000 0.806 142 A HN 0.552 nan 8.150 nan 0.000 0.448 143 G N -0.556 108.167 108.800 -0.128 0.000 2.402 143 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.216 143 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.216 143 G C 1.709 176.493 174.900 -0.194 0.000 1.162 143 G CA 0.883 45.901 45.100 -0.136 0.000 0.777 143 G HN 0.537 nan 8.290 nan 0.000 0.539 144 R N -0.846 119.429 120.500 -0.375 0.000 2.105 144 R HA -0.103 4.233 4.340 -0.007 0.000 0.239 144 R C 1.136 177.182 176.300 -0.424 0.000 1.135 144 R CA 1.224 56.956 56.100 -0.613 0.000 0.967 144 R CB -0.205 29.365 30.300 -1.217 0.000 0.861 144 R HN 0.455 nan 8.270 nan 0.000 0.442 145 Y N 0.407 120.698 120.300 -0.015 0.000 2.607 145 Y HA 0.253 4.798 4.550 -0.007 0.000 0.266 145 Y C 0.006 175.949 175.900 0.072 0.000 1.178 145 Y CA -0.826 57.299 58.100 0.042 0.000 1.226 145 Y CB -0.165 38.366 38.460 0.119 0.000 1.144 145 Y HN -0.136 nan 8.280 nan 0.000 0.528 146 K N 0.961 121.450 120.400 0.149 0.000 2.491 146 K HA 0.108 4.424 4.320 -0.007 0.000 0.279 146 K C 1.297 177.952 176.600 0.092 0.000 1.026 146 K CA 1.405 57.761 56.287 0.116 0.000 1.070 146 K CB -0.083 32.443 32.500 0.044 0.000 0.887 146 K HN 0.658 nan 8.250 nan 0.000 0.481 147 G N 3.987 112.842 108.800 0.091 0.000 2.245 147 G HA2 -0.334 3.623 3.960 -0.007 0.000 0.264 147 G HA3 -0.334 3.623 3.960 -0.007 0.000 0.264 147 G C 0.820 175.747 174.900 0.045 0.000 0.985 147 G CA 0.766 45.901 45.100 0.057 0.000 0.625 147 G HN 0.731 nan 8.290 nan 0.000 0.536 148 K N -0.460 119.977 120.400 0.063 0.000 2.141 148 K HA 0.352 4.668 4.320 -0.007 0.000 0.202 148 K C 1.093 177.678 176.600 -0.024 0.000 1.045 148 K CA 0.264 56.568 56.287 0.029 0.000 0.971 148 K CB 0.184 32.720 32.500 0.061 0.000 0.795 148 K HN 0.341 nan 8.250 nan 0.000 0.459 149 L N 1.507 122.720 121.223 -0.017 0.000 2.319 149 L HA 0.157 4.493 4.340 -0.007 0.000 0.280 149 L C 1.101 177.901 176.870 -0.116 0.000 1.099 149 L CA -0.485 54.271 54.840 -0.141 0.000 0.828 149 L CB 1.345 43.241 42.059 -0.271 0.000 1.150 149 L HN 0.191 nan 8.230 nan 0.000 0.442 150 A N 3.323 126.018 122.820 -0.209 0.000 2.067 150 A HA 0.428 4.744 4.320 -0.007 0.000 0.217 150 A C 0.930 178.502 177.584 -0.019 0.000 1.156 150 A CA 1.102 53.072 52.037 -0.112 0.000 0.683 150 A CB 0.020 18.921 19.000 -0.165 0.000 0.808 150 A HN 0.742 nan 8.150 nan 0.000 0.455 151 A N -2.525 120.222 122.820 -0.123 0.000 2.539 151 A HA 0.607 4.923 4.320 -0.007 0.000 0.296 151 A C -1.795 175.702 177.584 -0.144 0.000 1.073 151 A CA -0.457 51.597 52.037 0.028 0.000 0.700 151 A CB 0.688 19.757 19.000 0.114 0.000 1.296 151 A HN 0.387 nan 8.150 nan 0.000 0.405 152 W N 0.647 121.964 121.300 0.028 0.000 2.839 152 W HA 0.437 5.092 4.660 -0.008 0.000 0.334 152 W C -1.122 175.352 176.519 -0.075 0.000 1.064 152 W CA -0.165 57.165 57.345 -0.024 0.000 1.236 152 W CB 2.092 31.522 29.460 -0.050 0.000 1.405 152 W HN 0.605 nan 8.180 nan 0.000 0.478 153 D N 2.971 123.507 120.400 0.227 0.000 2.359 153 D HA 0.074 4.710 4.640 -0.007 0.000 0.250 153 D C 0.974 177.316 176.300 0.070 0.000 1.264 153 D CA 0.278 54.330 54.000 0.087 0.000 0.911 153 D CB 1.386 42.224 40.800 0.064 0.000 1.056 153 D HN 0.087 nan 8.370 nan 0.000 0.499 154 V N 2.340 122.155 119.914 -0.166 0.000 2.302 154 V HA -0.053 4.063 4.120 -0.007 0.000 0.243 154 V C 0.978 176.852 176.094 -0.366 0.000 1.036 154 V CA 0.868 62.889 62.300 -0.465 0.000 1.020 154 V CB 0.216 31.313 31.823 -1.210 0.000 0.657 154 V HN 0.274 nan 8.190 nan 0.000 0.453 155 V N 0.591 120.351 119.914 -0.257 0.000 2.656 155 V HA 0.508 4.624 4.120 -0.007 0.000 0.307 155 V C -0.930 175.094 176.094 -0.117 0.000 1.051 155 V CA -0.737 61.548 62.300 -0.025 0.000 0.893 155 V CB 1.913 33.854 31.823 0.196 0.000 0.999 155 V HN 0.409 nan 8.190 nan 0.000 0.426 156 N N 2.137 120.773 118.700 -0.107 0.000 2.354 156 N HA 0.421 5.157 4.740 -0.007 0.000 0.287 156 N C -0.374 175.165 175.510 0.048 0.000 1.016 156 N CA -0.403 52.448 53.050 -0.332 0.000 0.871 156 N CB 1.276 39.262 38.487 -0.835 0.000 1.299 156 N HN 0.766 nan 8.380 nan 0.000 0.482 157 E N 0.887 121.061 120.200 -0.043 0.000 2.358 157 E HA -0.224 4.122 4.350 -0.007 0.000 0.246 157 E C -0.250 176.548 176.600 0.329 0.000 1.127 157 E CA 0.572 57.108 56.400 0.226 0.000 0.726 157 E CB -1.414 28.624 29.700 0.564 0.000 1.272 157 E HN 0.596 nan 8.360 nan 0.000 0.390 158 A N -0.156 122.895 122.820 0.386 0.000 2.178 158 A HA 0.204 4.520 4.320 -0.007 0.000 0.211 158 A C 0.885 178.544 177.584 0.125 0.000 1.157 158 A CA 0.330 52.580 52.037 0.355 0.000 0.780 158 A CB 0.752 20.001 19.000 0.416 0.000 0.828 158 A HN 0.106 nan 8.150 nan 0.000 0.476 159 V N 0.645 120.612 119.914 0.088 0.000 2.394 159 V HA 0.535 4.651 4.120 -0.007 0.000 0.282 159 V C 0.990 177.043 176.094 -0.069 0.000 1.031 159 V CA -0.395 61.888 62.300 -0.029 0.000 0.881 159 V CB 0.979 32.786 31.823 -0.026 0.000 0.982 159 V HN 0.387 nan 8.190 nan 0.000 0.451 160 G N 2.209 110.958 108.800 -0.086 0.000 2.599 160 G HA2 0.201 4.157 3.960 -0.007 0.000 0.264 160 G HA3 0.201 4.157 3.960 -0.007 0.000 0.264 160 G C 0.400 175.266 174.900 -0.056 0.000 1.200 160 G CA -0.331 44.726 45.100 -0.072 0.000 0.896 160 G HN 0.718 nan 8.290 nan 0.000 0.536 161 D N -0.366 120.025 120.400 -0.016 0.000 2.347 161 D HA -0.077 4.559 4.640 -0.007 0.000 0.215 161 D C 1.425 177.730 176.300 0.008 0.000 0.976 161 D CA 0.710 54.712 54.000 0.003 0.000 0.884 161 D CB 0.285 41.127 40.800 0.070 0.000 0.915 161 D HN 0.565 nan 8.370 nan 0.000 0.526 162 D N 0.424 120.825 120.400 0.002 0.000 2.328 162 D HA -0.086 4.550 4.640 -0.007 0.000 0.226 162 D C 1.395 177.688 176.300 -0.012 0.000 1.066 162 D CA -0.031 53.970 54.000 0.002 0.000 0.861 162 D CB -0.228 40.575 40.800 0.006 0.000 0.912 162 D HN 0.188 nan 8.370 nan 0.000 0.521 163 L N -2.290 118.917 121.223 -0.026 0.000 5.081 163 L HA -0.260 4.076 4.340 -0.007 0.000 0.423 163 L C 0.424 177.267 176.870 -0.045 0.000 1.019 163 L CA 0.913 55.733 54.840 -0.033 0.000 1.223 163 L CB -1.780 40.266 42.059 -0.022 0.000 1.940 163 L HN 0.125 nan 8.230 nan 0.000 0.675 164 K N 0.418 120.787 120.400 -0.051 0.000 2.109 164 K HA 0.548 4.864 4.320 -0.007 0.000 0.243 164 K C 0.555 177.078 176.600 -0.128 0.000 1.006 164 K CA -1.061 55.184 56.287 -0.069 0.000 0.917 164 K CB 0.726 33.198 32.500 -0.046 0.000 1.081 164 K HN -0.125 nan 8.250 nan 0.000 0.468 165 M N 1.724 121.195 119.600 -0.215 0.000 2.251 165 M HA 0.013 4.489 4.480 -0.007 0.000 0.343 165 M C 0.594 176.685 176.300 -0.348 0.000 1.245 165 M CA 0.490 55.553 55.300 -0.394 0.000 1.061 165 M CB -0.316 31.737 32.600 -0.911 0.000 1.723 165 M HN 0.496 nan 8.290 nan 0.000 0.449 166 R N 1.884 122.233 120.500 -0.252 0.000 2.570 166 R HA -0.062 4.274 4.340 -0.007 0.000 0.277 166 R C -0.156 176.036 176.300 -0.179 0.000 1.039 166 R CA 0.051 56.039 56.100 -0.187 0.000 1.065 166 R CB 0.285 30.478 30.300 -0.178 0.000 0.964 166 R HN 0.536 nan 8.270 nan 0.000 0.428 167 D N 2.728 123.062 120.400 -0.110 0.000 3.085 167 D HA 0.023 4.659 4.640 -0.007 0.000 0.243 167 D C -0.287 175.957 176.300 -0.095 0.000 1.232 167 D CA -0.057 53.937 54.000 -0.009 0.000 0.913 167 D CB -0.073 40.726 40.800 -0.002 0.000 1.108 167 D HN 0.515 nan 8.370 nan 0.000 0.468 168 S N -0.747 114.857 115.700 -0.159 0.000 2.645 168 S HA 0.116 4.582 4.470 -0.007 0.000 0.266 168 S C 1.460 175.833 174.600 -0.378 0.000 1.258 168 S CA -0.545 57.446 58.200 -0.349 0.000 0.990 168 S CB 0.808 63.831 63.200 -0.295 0.000 0.967 168 S HN 0.275 nan 8.310 nan 0.000 0.556 169 H N -0.122 118.611 119.070 -0.561 0.000 2.352 169 H HA -0.079 4.473 4.556 -0.006 0.000 0.299 169 H C 1.657 176.475 175.328 -0.849 0.000 1.097 169 H CA 1.711 57.244 56.048 -0.857 0.000 1.311 169 H CB -0.628 28.300 29.762 -1.390 0.000 1.377 169 H HN 0.776 nan 8.280 nan 0.000 0.504 170 W N 0.357 121.210 121.300 -0.744 0.000 2.302 170 W HA -0.300 4.356 4.660 -0.006 0.000 0.320 170 W C 2.611 178.805 176.519 -0.542 0.000 1.241 170 W CA 1.473 58.439 57.345 -0.633 0.000 1.264 170 W CB -0.780 28.014 29.460 -1.109 0.000 1.154 170 W HN 0.136 nan 8.180 nan 0.000 0.483 171 Y N 1.014 121.089 120.300 -0.374 0.000 2.220 171 Y HA -0.109 4.437 4.550 -0.007 0.000 0.291 171 Y C 2.229 178.103 175.900 -0.044 0.000 1.129 171 Y CA 1.680 59.739 58.100 -0.068 0.000 1.161 171 Y CB -0.496 37.980 38.460 0.025 0.000 0.997 171 Y HN -0.184 nan 8.280 nan 0.000 0.522 172 K N -0.056 120.250 120.400 -0.156 0.000 2.097 172 K HA -0.144 4.172 4.320 -0.007 0.000 0.206 172 K C 1.965 178.380 176.600 -0.308 0.000 1.049 172 K CA 1.907 58.064 56.287 -0.217 0.000 0.933 172 K CB -0.206 32.223 32.500 -0.117 0.000 0.717 172 K HN 0.372 nan 8.250 nan 0.000 0.442 173 I N 0.131 120.475 120.570 -0.376 0.000 2.333 173 I HA -0.189 3.977 4.170 -0.007 0.000 0.246 173 I C 2.154 178.203 176.117 -0.114 0.000 1.106 173 I CA 1.169 62.303 61.300 -0.278 0.000 1.411 173 I CB 0.050 37.863 38.000 -0.312 0.000 1.082 173 I HN 0.142 nan 8.210 nan 0.000 0.420 174 M N -0.431 119.144 119.600 -0.040 0.000 2.421 174 M HA 0.285 4.761 4.480 -0.007 0.000 0.258 174 M C 1.169 177.491 176.300 0.036 0.000 1.122 174 M CA 0.345 55.692 55.300 0.078 0.000 1.078 174 M CB 0.680 33.447 32.600 0.278 0.000 1.380 174 M HN 0.336 nan 8.290 nan 0.000 0.499 175 G N 2.459 111.172 108.800 -0.145 0.000 2.645 175 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.246 175 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.246 175 G C 0.023 175.057 174.900 0.223 0.000 1.322 175 G CA 0.307 45.257 45.100 -0.251 0.000 0.898 175 G HN 0.590 nan 8.290 nan 0.000 0.573 176 D N -0.166 120.387 120.400 0.256 0.000 2.371 176 D HA 0.030 4.666 4.640 -0.007 0.000 0.221 176 D C 1.346 177.708 176.300 0.103 0.000 0.986 176 D CA 1.388 55.528 54.000 0.234 0.000 0.899 176 D CB -0.250 40.649 40.800 0.166 0.000 0.902 176 D HN 0.351 nan 8.370 nan 0.000 0.530 177 D N 0.211 120.694 120.400 0.139 0.000 2.221 177 D HA -0.166 4.470 4.640 -0.007 0.000 0.204 177 D C 1.687 178.117 176.300 0.216 0.000 0.982 177 D CA 0.742 54.840 54.000 0.164 0.000 0.857 177 D CB -0.568 40.316 40.800 0.141 0.000 0.934 177 D HN 0.513 nan 8.370 nan 0.000 0.475 178 F N 0.315 120.365 119.950 0.166 0.000 2.171 178 F HA -0.091 4.433 4.527 -0.006 0.000 0.300 178 F C 1.894 177.740 175.800 0.076 0.000 1.090 178 F CA 0.919 58.999 58.000 0.133 0.000 1.293 178 F CB -0.618 38.501 39.000 0.198 0.000 1.013 178 F HN -0.078 nan 8.300 nan 0.000 0.486 179 I N -0.799 119.384 120.570 -0.644 0.000 2.235 179 I HA -0.185 3.981 4.170 -0.007 0.000 0.241 179 I C 2.426 178.549 176.117 0.009 0.000 1.085 179 I CA 1.370 62.405 61.300 -0.442 0.000 1.378 179 I CB -0.910 36.781 38.000 -0.515 0.000 1.076 179 I HN 0.173 nan 8.210 nan 0.000 0.415 180 Y N 2.625 122.876 120.300 -0.082 0.000 2.114 180 Y HA -0.333 4.213 4.550 -0.008 0.000 0.282 180 Y C 2.400 178.327 175.900 0.044 0.000 1.165 180 Y CA 1.997 60.087 58.100 -0.017 0.000 1.148 180 Y CB -0.322 38.116 38.460 -0.037 0.000 0.972 180 Y HN 0.198 nan 8.280 nan 0.000 0.504 181 N N 0.265 119.057 118.700 0.153 0.000 2.188 181 N HA -0.137 4.599 4.740 -0.007 0.000 0.184 181 N C 1.970 177.473 175.510 -0.013 0.000 1.018 181 N CA 1.370 54.470 53.050 0.084 0.000 0.858 181 N CB -0.863 37.720 38.487 0.161 0.000 0.989 181 N HN 0.519 nan 8.380 nan 0.000 0.426 182 A N 0.331 123.135 122.820 -0.027 0.000 1.877 182 A HA -0.084 4.232 4.320 -0.007 0.000 0.216 182 A C 2.021 179.476 177.584 -0.215 0.000 1.186 182 A CA 1.063 53.020 52.037 -0.133 0.000 0.620 182 A CB -0.938 17.942 19.000 -0.200 0.000 0.822 182 A HN 0.202 nan 8.150 nan 0.000 0.443 183 F N 0.420 120.248 119.950 -0.203 0.000 2.146 183 F HA -0.115 4.410 4.527 -0.004 0.000 0.298 183 F C 2.799 178.458 175.800 -0.234 0.000 1.096 183 F CA 1.872 59.742 58.000 -0.218 0.000 1.275 183 F CB -0.711 38.134 39.000 -0.258 0.000 1.008 183 F HN 0.137 nan 8.300 nan 0.000 0.480 184 T N 0.700 115.173 114.554 -0.135 0.000 2.708 184 T HA -0.178 4.168 4.350 -0.007 0.000 0.266 184 T C 2.180 176.826 174.700 -0.090 0.000 1.037 184 T CA 1.347 63.344 62.100 -0.172 0.000 1.146 184 T CB -0.560 68.142 68.868 -0.276 0.000 0.865 184 T HN 0.128 nan 8.240 nan 0.000 0.435 185 L N 0.725 121.897 121.223 -0.085 0.000 2.017 185 L HA -0.118 4.218 4.340 -0.007 0.000 0.208 185 L C 3.053 179.861 176.870 -0.104 0.000 1.073 185 L CA 1.370 56.166 54.840 -0.074 0.000 0.745 185 L CB -0.692 41.330 42.059 -0.062 0.000 0.894 185 L HN 0.239 nan 8.230 nan 0.000 0.432 186 A N 0.144 122.869 122.820 -0.159 0.000 1.908 186 A HA -0.287 4.029 4.320 -0.007 0.000 0.218 186 A C 2.050 179.589 177.584 -0.074 0.000 1.181 186 A CA 2.346 54.268 52.037 -0.192 0.000 0.627 186 A CB -0.810 18.014 19.000 -0.293 0.000 0.818 186 A HN 0.508 nan 8.150 nan 0.000 0.445 187 N N -0.231 118.451 118.700 -0.030 0.000 2.188 187 N HA -0.133 4.603 4.740 -0.007 0.000 0.184 187 N C 1.618 177.139 175.510 0.018 0.000 1.018 187 N CA 1.734 54.803 53.050 0.032 0.000 0.858 187 N CB -0.248 38.261 38.487 0.037 0.000 0.989 187 N HN 0.639 nan 8.380 nan 0.000 0.426 188 E N -0.801 119.392 120.200 -0.011 0.000 2.150 188 E HA -0.087 4.259 4.350 -0.007 0.000 0.193 188 E C 1.774 178.367 176.600 -0.012 0.000 0.985 188 E CA 0.879 57.274 56.400 -0.008 0.000 0.814 188 E CB 0.166 29.858 29.700 -0.015 0.000 0.752 188 E HN 0.181 nan 8.360 nan 0.000 0.466 189 V N 0.908 120.805 119.914 -0.029 0.000 2.407 189 V HA -0.102 4.014 4.120 -0.007 0.000 0.245 189 V C 0.758 176.849 176.094 -0.006 0.000 1.041 189 V CA 1.195 63.474 62.300 -0.036 0.000 1.040 189 V CB 0.064 31.840 31.823 -0.078 0.000 0.671 189 V HN 0.165 nan 8.190 nan 0.000 0.455 190 D N -1.063 119.349 120.400 0.020 0.000 2.375 190 D HA 0.275 4.911 4.640 -0.007 0.000 0.259 190 D C -2.193 174.154 176.300 0.078 0.000 1.235 190 D CA -2.002 52.036 54.000 0.063 0.000 0.924 190 D CB 1.846 42.720 40.800 0.122 0.000 1.143 190 D HN 0.071 nan 8.370 nan 0.000 0.529 191 P HA -0.041 nan 4.420 nan 0.000 0.225 191 P C 0.791 178.134 177.300 0.071 0.000 1.148 191 P CA 0.885 64.028 63.100 0.071 0.000 0.779 191 P CB 0.400 32.130 31.700 0.050 0.000 0.780 192 K N -0.969 119.469 120.400 0.064 0.000 2.400 192 K HA 0.211 4.527 4.320 -0.007 0.000 0.194 192 K C 0.892 177.531 176.600 0.065 0.000 1.033 192 K CA -0.155 56.161 56.287 0.048 0.000 1.021 192 K CB 0.030 32.557 32.500 0.046 0.000 0.808 192 K HN 0.057 nan 8.250 nan 0.000 0.505 193 A N 1.431 124.322 122.820 0.119 0.000 2.425 193 A HA 0.019 4.335 4.320 -0.007 0.000 0.249 193 A C -0.772 176.921 177.584 0.183 0.000 1.084 193 A CA -0.040 52.105 52.037 0.181 0.000 0.781 193 A CB -0.097 19.077 19.000 0.289 0.000 1.019 193 A HN 0.323 nan 8.150 nan 0.000 0.490 194 H N 2.274 121.406 119.070 0.104 0.000 2.782 194 H HA 0.479 5.031 4.556 -0.007 0.000 0.285 194 H C -0.668 174.839 175.328 0.299 0.000 1.093 194 H CA -0.150 55.982 56.048 0.140 0.000 1.410 194 H CB -0.013 29.827 29.762 0.130 0.000 1.439 194 H HN 0.502 nan 8.280 nan 0.000 0.469 195 L N 6.701 128.109 121.223 0.309 0.000 2.275 195 L HA 0.365 4.701 4.340 -0.007 0.000 0.288 195 L C -0.238 176.711 176.870 0.132 0.000 1.046 195 L CA -0.307 54.669 54.840 0.227 0.000 0.805 195 L CB 1.053 43.280 42.059 0.279 0.000 1.193 195 L HN 0.615 nan 8.230 nan 0.000 0.426 196 M N 2.905 122.594 119.600 0.148 0.000 2.535 196 M HA 0.379 4.855 4.480 -0.007 0.000 0.314 196 M C -1.166 175.300 176.300 0.277 0.000 1.153 196 M CA -0.692 54.678 55.300 0.115 0.000 0.924 196 M CB 2.731 35.282 32.600 -0.082 0.000 1.710 196 M HN 0.326 nan 8.290 nan 0.000 0.451 197 Y N 1.874 122.263 120.300 0.149 0.000 2.342 197 Y HA 0.552 5.099 4.550 -0.005 0.000 0.334 197 Y C -0.979 174.860 175.900 -0.101 0.000 1.067 197 Y CA -0.407 57.751 58.100 0.097 0.000 1.128 197 Y CB 1.001 39.455 38.460 -0.011 0.000 1.200 197 Y HN 0.732 nan 8.280 nan 0.000 0.464 198 N N 3.851 121.961 118.700 -0.984 0.000 2.225 198 N HA 0.423 5.159 4.740 -0.007 0.000 0.298 198 N C -2.237 172.801 175.510 -0.787 0.000 1.076 198 N CA -0.414 52.225 53.050 -0.684 0.000 0.792 198 N CB 1.580 39.798 38.487 -0.449 0.000 1.498 198 N HN 0.743 nan 8.380 nan 0.000 0.474 199 D N 0.179 120.286 120.400 -0.488 0.000 2.653 199 D HA 0.233 4.869 4.640 -0.007 0.000 0.258 199 D C -1.479 174.727 176.300 -0.158 0.000 1.252 199 D CA -0.335 53.481 54.000 -0.308 0.000 0.777 199 D CB 0.816 41.468 40.800 -0.247 0.000 1.339 199 D HN 0.411 nan 8.370 nan 0.000 0.422 200 Y N 0.359 120.613 120.300 -0.076 0.000 2.457 200 Y HA 0.574 5.121 4.550 -0.005 0.000 0.333 200 Y C 0.837 176.747 175.900 0.018 0.000 1.119 200 Y CA -0.798 57.295 58.100 -0.013 0.000 1.143 200 Y CB 0.782 39.284 38.460 0.069 0.000 1.230 200 Y HN 0.324 nan 8.280 nan 0.000 0.469 201 N N 0.434 119.228 118.700 0.157 0.000 2.828 201 N HA -0.236 4.500 4.740 -0.007 0.000 0.248 201 N C 0.346 175.873 175.510 0.028 0.000 1.044 201 N CA 1.487 54.591 53.050 0.090 0.000 0.851 201 N CB -1.436 37.108 38.487 0.095 0.000 1.136 201 N HN 0.936 nan 8.380 nan 0.000 0.572 202 I N -2.409 118.179 120.570 0.029 0.000 3.564 202 I HA 0.085 4.251 4.170 -0.007 0.000 0.294 202 I C 1.126 177.355 176.117 0.185 0.000 1.289 202 I CA 0.395 61.763 61.300 0.113 0.000 1.325 202 I CB -0.047 38.032 38.000 0.132 0.000 1.039 202 I HN -0.127 nan 8.210 nan 0.000 0.474 203 E N 1.576 121.858 120.200 0.137 0.000 2.347 203 E HA 0.053 4.399 4.350 -0.007 0.000 0.196 203 E C 0.337 176.995 176.600 0.096 0.000 1.008 203 E CA 0.570 57.057 56.400 0.145 0.000 0.852 203 E CB 0.050 29.845 29.700 0.158 0.000 0.783 203 E HN 0.558 nan 8.360 nan 0.000 0.505 204 R N 0.097 120.642 120.500 0.074 0.000 2.604 204 R HA 0.369 4.705 4.340 -0.007 0.000 0.287 204 R C -0.417 175.896 176.300 0.023 0.000 0.970 204 R CA -0.504 55.624 56.100 0.047 0.000 0.946 204 R CB 1.477 31.805 30.300 0.047 0.000 1.127 204 R HN -0.092 nan 8.270 nan 0.000 0.473 205 T N 1.479 116.039 114.554 0.010 0.000 2.934 205 T HA 0.213 4.559 4.350 -0.007 0.000 0.306 205 T C 1.133 175.832 174.700 -0.002 0.000 1.042 205 T CA 1.330 63.426 62.100 -0.006 0.000 1.145 205 T CB 0.788 69.652 68.868 -0.006 0.000 0.982 205 T HN 0.879 nan 8.240 nan 0.000 0.544 206 G N 3.285 112.079 108.800 -0.012 0.000 4.244 206 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.222 206 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.222 206 G C 1.044 175.938 174.900 -0.010 0.000 1.665 206 G CA 0.374 45.469 45.100 -0.009 0.000 1.315 206 G HN 0.636 nan 8.290 nan 0.000 0.637 207 K N 0.969 121.368 120.400 -0.002 0.000 2.147 207 K HA 0.030 4.346 4.320 -0.007 0.000 0.205 207 K C 2.520 179.145 176.600 0.041 0.000 1.049 207 K CA 1.550 57.837 56.287 0.000 0.000 0.936 207 K CB -0.126 32.361 32.500 -0.022 0.000 0.722 207 K HN 0.392 nan 8.250 nan 0.000 0.446 208 R N 0.938 121.463 120.500 0.043 0.000 2.094 208 R HA -0.199 4.137 4.340 -0.007 0.000 0.239 208 R C 1.720 178.005 176.300 -0.026 0.000 1.137 208 R CA 2.217 58.343 56.100 0.043 0.000 0.943 208 R CB -0.033 30.221 30.300 -0.077 0.000 0.850 208 R HN 0.114 nan 8.270 nan 0.000 0.433 209 E N -0.151 120.014 120.200 -0.058 0.000 2.152 209 E HA -0.054 4.292 4.350 -0.007 0.000 0.192 209 E C 1.749 178.326 176.600 -0.039 0.000 0.983 209 E CA 1.202 57.558 56.400 -0.073 0.000 0.818 209 E CB -0.129 29.532 29.700 -0.065 0.000 0.758 209 E HN 0.487 nan 8.360 nan 0.000 0.467 210 A N 0.225 123.032 122.820 -0.021 0.000 1.902 210 A HA -0.193 4.123 4.320 -0.007 0.000 0.217 210 A C 2.310 179.880 177.584 -0.024 0.000 1.181 210 A CA 2.008 54.029 52.037 -0.027 0.000 0.623 210 A CB -0.921 18.062 19.000 -0.029 0.000 0.818 210 A HN 0.254 nan 8.150 nan 0.000 0.443 211 T N -0.410 114.162 114.554 0.031 0.000 2.777 211 T HA -0.093 4.253 4.350 -0.007 0.000 0.266 211 T C 1.883 176.629 174.700 0.077 0.000 1.040 211 T CA 1.424 63.556 62.100 0.054 0.000 1.141 211 T CB -0.416 68.577 68.868 0.208 0.000 0.868 211 T HN 0.147 nan 8.240 nan 0.000 0.444 212 V N 1.667 121.659 119.914 0.130 0.000 2.332 212 V HA -0.189 3.927 4.120 -0.007 0.000 0.248 212 V C 2.646 178.726 176.094 -0.023 0.000 1.055 212 V CA 2.052 64.384 62.300 0.054 0.000 1.038 212 V CB -0.587 31.189 31.823 -0.079 0.000 0.651 212 V HN 0.429 nan 8.190 nan 0.000 0.450 213 E N -0.033 120.141 120.200 -0.043 0.000 2.072 213 E HA -0.228 4.118 4.350 -0.007 0.000 0.191 213 E C 2.155 178.707 176.600 -0.079 0.000 0.985 213 E CA 1.777 58.143 56.400 -0.057 0.000 0.801 213 E CB -0.401 29.268 29.700 -0.051 0.000 0.750 213 E HN 0.531 nan 8.360 nan 0.000 0.452 214 M N -0.275 119.263 119.600 -0.104 0.000 2.067 214 M HA -0.149 4.327 4.480 -0.007 0.000 0.260 214 M C 1.559 177.744 176.300 -0.192 0.000 1.069 214 M CA 1.480 56.688 55.300 -0.154 0.000 1.117 214 M CB -0.087 32.386 32.600 -0.211 0.000 1.334 214 M HN 0.161 nan 8.290 nan 0.000 0.407 215 I N 0.615 121.056 120.570 -0.215 0.000 2.226 215 I HA -0.250 3.916 4.170 -0.007 0.000 0.245 215 I C 2.158 178.178 176.117 -0.161 0.000 1.100 215 I CA 1.544 62.699 61.300 -0.241 0.000 1.374 215 I CB -1.565 36.306 38.000 -0.216 0.000 1.057 215 I HN 0.431 nan 8.210 nan 0.000 0.413 216 E N 0.416 120.553 120.200 -0.104 0.000 2.070 216 E HA -0.241 4.105 4.350 -0.007 0.000 0.197 216 E C 2.292 178.844 176.600 -0.079 0.000 1.004 216 E CA 1.235 57.588 56.400 -0.078 0.000 0.805 216 E CB 0.005 29.670 29.700 -0.058 0.000 0.744 216 E HN 0.343 nan 8.360 nan 0.000 0.451 217 R N 0.237 120.687 120.500 -0.083 0.000 2.115 217 R HA -0.028 4.308 4.340 -0.007 0.000 0.226 217 R C 2.443 178.697 176.300 -0.076 0.000 1.100 217 R CA 0.599 56.656 56.100 -0.071 0.000 0.980 217 R CB -0.660 29.601 30.300 -0.065 0.000 0.875 217 R HN 0.265 nan 8.270 nan 0.000 0.445 218 L N 0.851 122.014 121.223 -0.101 0.000 2.093 218 L HA -0.169 4.167 4.340 -0.007 0.000 0.208 218 L C 2.546 179.375 176.870 -0.069 0.000 1.085 218 L CA 1.335 56.127 54.840 -0.081 0.000 0.755 218 L CB -0.410 41.553 42.059 -0.159 0.000 0.904 218 L HN 0.187 nan 8.230 nan 0.000 0.435 219 Q N 0.433 120.166 119.800 -0.112 0.000 2.124 219 Q HA -0.245 4.091 4.340 -0.007 0.000 0.202 219 Q C 2.173 178.144 176.000 -0.048 0.000 0.977 219 Q CA 1.920 57.665 55.803 -0.097 0.000 0.850 219 Q CB -0.076 28.600 28.738 -0.103 0.000 0.901 219 Q HN 0.577 nan 8.270 nan 0.000 0.429 220 K N 0.217 120.591 120.400 -0.044 0.000 2.211 220 K HA -0.116 4.200 4.320 -0.007 0.000 0.203 220 K C 1.869 178.457 176.600 -0.019 0.000 1.050 220 K CA 0.988 57.257 56.287 -0.030 0.000 0.945 220 K CB -0.125 32.353 32.500 -0.035 0.000 0.732 220 K HN -0.048 nan 8.250 nan 0.000 0.451 221 R N 0.467 120.958 120.500 -0.016 0.000 2.316 221 R HA -0.031 4.305 4.340 -0.007 0.000 0.202 221 R C 0.447 176.804 176.300 0.095 0.000 1.029 221 R CA 0.850 56.944 56.100 -0.011 0.000 1.018 221 R CB -0.156 30.102 30.300 -0.070 0.000 0.888 221 R HN 0.618 nan 8.270 nan 0.000 0.471 222 G N 0.402 109.254 108.800 0.086 0.000 2.141 222 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.231 222 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.231 222 G C 0.050 174.988 174.900 0.064 0.000 0.984 222 G CA 0.085 45.235 45.100 0.083 0.000 0.660 222 G HN 0.334 nan 8.290 nan 0.000 0.525 223 M N 2.353 121.983 119.600 0.050 0.000 2.238 223 M HA 0.345 4.821 4.480 -0.007 0.000 0.350 223 M C -1.641 174.509 176.300 -0.249 0.000 1.321 223 M CA -1.225 53.959 55.300 -0.193 0.000 1.097 223 M CB 0.513 32.974 32.600 -0.231 0.000 1.713 223 M HN 0.058 nan 8.290 nan 0.000 0.455 224 P HA 0.282 nan 4.420 nan 0.000 0.276 224 P C -1.235 175.835 177.300 -0.384 0.000 1.243 224 P CA 0.074 63.022 63.100 -0.253 0.000 0.768 224 P CB 0.549 32.171 31.700 -0.131 0.000 0.856 225 I N 2.642 122.872 120.570 -0.566 0.000 2.753 225 I HA 0.231 4.397 4.170 -0.007 0.000 0.291 225 I C -0.379 175.390 176.117 -0.581 0.000 1.425 225 I CA -0.527 60.432 61.300 -0.568 0.000 1.039 225 I CB 1.870 39.477 38.000 -0.655 0.000 1.349 225 I HN 0.309 nan 8.210 nan 0.000 0.430 226 H N 4.491 123.468 119.070 -0.154 0.000 2.927 226 H HA 0.499 5.051 4.556 -0.007 0.000 0.255 226 H C 0.572 175.794 175.328 -0.176 0.000 0.974 226 H CA 0.115 56.038 56.048 -0.209 0.000 1.199 226 H CB 1.157 30.670 29.762 -0.416 0.000 1.447 226 H HN 0.561 nan 8.280 nan 0.000 0.467 227 G N 0.438 109.166 108.800 -0.119 0.000 2.660 227 G HA2 0.507 4.463 3.960 -0.007 0.000 0.294 227 G HA3 0.507 4.463 3.960 -0.007 0.000 0.294 227 G C -1.974 172.943 174.900 0.028 0.000 1.369 227 G CA -0.487 44.676 45.100 0.106 0.000 0.912 227 G HN 0.036 nan 8.290 nan 0.000 0.479 228 L N 1.640 122.890 121.223 0.046 0.000 2.376 228 L HA 0.732 5.068 4.340 -0.007 0.000 0.275 228 L C 0.137 176.886 176.870 -0.202 0.000 0.987 228 L CA -0.428 54.331 54.840 -0.135 0.000 0.828 228 L CB 1.026 42.933 42.059 -0.252 0.000 1.249 228 L HN 0.713 nan 8.230 nan 0.000 0.409 229 G N 6.246 114.877 108.800 -0.282 0.000 2.347 229 G HA2 0.536 4.492 3.960 -0.007 0.000 0.314 229 G HA3 0.536 4.492 3.960 -0.007 0.000 0.314 229 G C -0.466 174.175 174.900 -0.432 0.000 1.126 229 G CA -0.413 44.488 45.100 -0.331 0.000 0.929 229 G HN 0.594 nan 8.290 nan 0.000 0.441 230 I N 2.650 122.898 120.570 -0.537 0.000 2.304 230 I HA 0.119 4.285 4.170 -0.007 0.000 0.291 230 I C 1.367 177.260 176.117 -0.373 0.000 1.018 230 I CA -0.375 60.624 61.300 -0.503 0.000 1.260 230 I CB 1.903 39.461 38.000 -0.738 0.000 1.390 230 I HN 0.608 nan 8.210 nan 0.000 0.475 231 Q N 4.614 124.257 119.800 -0.262 0.000 2.096 231 Q HA -0.094 4.242 4.340 -0.007 0.000 0.204 231 Q C 1.505 177.350 176.000 -0.259 0.000 0.982 231 Q CA 1.204 56.814 55.803 -0.322 0.000 0.850 231 Q CB -0.068 28.482 28.738 -0.314 0.000 0.901 231 Q HN 1.062 nan 8.270 nan 0.000 0.422 232 G N 1.265 110.040 108.800 -0.042 0.000 2.225 232 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.264 232 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.264 232 G C -0.548 174.376 174.900 0.039 0.000 1.060 232 G CA -0.035 45.138 45.100 0.121 0.000 0.833 232 G HN 0.386 nan 8.290 nan 0.000 0.498 233 H N -0.001 119.176 119.070 0.178 0.000 3.109 233 H HA 0.367 4.919 4.556 -0.007 0.000 0.266 233 H C 1.195 176.634 175.328 0.186 0.000 1.334 233 H CA 0.206 56.390 56.048 0.225 0.000 1.456 233 H CB 0.012 29.927 29.762 0.254 0.000 1.587 233 H HN 0.378 nan 8.280 nan 0.000 0.500 234 L N 1.281 122.662 121.223 0.264 0.000 2.352 234 L HA 0.489 4.825 4.340 -0.007 0.000 0.269 234 L C 1.344 178.310 176.870 0.160 0.000 1.034 234 L CA -0.995 53.946 54.840 0.168 0.000 0.806 234 L CB 1.419 43.529 42.059 0.086 0.000 1.244 234 L HN 0.463 nan 8.230 nan 0.000 0.447 235 G N -0.115 108.762 108.800 0.128 0.000 2.502 235 G HA2 0.351 4.307 3.960 -0.007 0.000 0.305 235 G HA3 0.351 4.307 3.960 -0.007 0.000 0.305 235 G C 0.486 175.430 174.900 0.073 0.000 1.190 235 G CA -0.515 44.660 45.100 0.125 0.000 0.933 235 G HN 0.596 nan 8.290 nan 0.000 0.503 236 I N -0.719 119.896 120.570 0.075 0.000 2.361 236 I HA -0.072 4.094 4.170 -0.007 0.000 0.251 236 I C 1.480 177.616 176.117 0.032 0.000 1.133 236 I CA 1.641 62.967 61.300 0.043 0.000 1.413 236 I CB 0.054 38.093 38.000 0.064 0.000 1.073 236 I HN 0.452 nan 8.210 nan 0.000 0.424 237 D N -0.778 119.651 120.400 0.049 0.000 2.490 237 D HA 0.090 4.726 4.640 -0.007 0.000 0.244 237 D C 0.934 177.260 176.300 0.043 0.000 0.979 237 D CA 1.158 55.183 54.000 0.042 0.000 0.924 237 D CB -0.001 40.827 40.800 0.047 0.000 1.075 237 D HN 0.391 nan 8.370 nan 0.000 0.488 238 T N 0.232 114.821 114.554 0.059 0.000 2.918 238 T HA 0.547 4.893 4.350 -0.007 0.000 0.286 238 T C -2.758 171.984 174.700 0.071 0.000 1.026 238 T CA -1.802 60.336 62.100 0.062 0.000 1.031 238 T CB 2.504 71.416 68.868 0.073 0.000 1.046 238 T HN -0.212 nan 8.240 nan 0.000 0.479 239 P HA 0.409 nan 4.420 nan 0.000 0.278 239 P C -2.683 174.645 177.300 0.048 0.000 1.258 239 P CA -1.866 61.271 63.100 0.061 0.000 0.811 239 P CB -0.292 31.451 31.700 0.072 0.000 1.063 240 P HA 0.139 nan 4.420 nan 0.000 0.274 240 P C 1.444 178.763 177.300 0.032 0.000 1.231 240 P CA -0.271 62.848 63.100 0.032 0.000 0.790 240 P CB 0.604 32.323 31.700 0.031 0.000 0.951 241 I N 1.222 121.804 120.570 0.019 0.000 2.185 241 I HA -0.287 3.879 4.170 -0.007 0.000 0.246 241 I C 2.311 178.452 176.117 0.040 0.000 1.088 241 I CA 2.116 63.427 61.300 0.018 0.000 1.347 241 I CB -1.941 36.063 38.000 0.006 0.000 1.041 241 I HN 0.396 nan 8.210 nan 0.000 0.415 242 A N 0.090 122.932 122.820 0.038 0.000 1.972 242 A HA -0.188 4.128 4.320 -0.007 0.000 0.219 242 A C 2.244 179.850 177.584 0.037 0.000 1.169 242 A CA 1.361 53.422 52.037 0.040 0.000 0.635 242 A CB -0.381 18.638 19.000 0.032 0.000 0.810 242 A HN 0.393 nan 8.150 nan 0.000 0.446 243 E N -0.075 120.149 120.200 0.039 0.000 2.047 243 E HA -0.125 4.221 4.350 -0.007 0.000 0.191 243 E C 2.020 178.656 176.600 0.060 0.000 0.987 243 E CA 1.173 57.597 56.400 0.040 0.000 0.799 243 E CB -0.351 29.376 29.700 0.046 0.000 0.752 243 E HN 0.734 nan 8.360 nan 0.000 0.449 244 I N 1.121 121.745 120.570 0.090 0.000 2.226 244 I HA -0.265 3.901 4.170 -0.007 0.000 0.245 244 I C 2.625 178.823 176.117 0.136 0.000 1.100 244 I CA 1.164 62.558 61.300 0.156 0.000 1.374 244 I CB -0.281 37.828 38.000 0.181 0.000 1.057 244 I HN 0.126 nan 8.210 nan 0.000 0.413 245 E N 1.611 121.861 120.200 0.083 0.000 2.058 245 E HA -0.269 4.077 4.350 -0.007 0.000 0.194 245 E C 2.141 178.716 176.600 -0.043 0.000 0.997 245 E CA 1.481 57.896 56.400 0.025 0.000 0.801 245 E CB 0.073 29.815 29.700 0.069 0.000 0.746 245 E HN 0.370 nan 8.360 nan 0.000 0.450 246 K N -0.083 120.303 120.400 -0.023 0.000 2.152 246 K HA -0.096 4.220 4.320 -0.007 0.000 0.206 246 K C 2.336 178.861 176.600 -0.124 0.000 1.048 246 K CA 1.368 57.615 56.287 -0.067 0.000 0.933 246 K CB -0.016 32.452 32.500 -0.055 0.000 0.721 246 K HN 0.022 nan 8.250 nan 0.000 0.447 247 S N 1.162 116.818 115.700 -0.075 0.000 2.368 247 S HA -0.065 4.401 4.470 -0.007 0.000 0.224 247 S C 1.953 176.540 174.600 -0.022 0.000 1.029 247 S CA 0.945 59.081 58.200 -0.106 0.000 0.988 247 S CB -0.170 63.104 63.200 0.122 0.000 0.838 247 S HN 0.192 nan 8.310 nan 0.000 0.462 248 I N 1.409 122.001 120.570 0.038 0.000 2.163 248 I HA -0.209 3.957 4.170 -0.007 0.000 0.243 248 I C 2.053 178.132 176.117 -0.064 0.000 1.085 248 I CA 1.295 62.611 61.300 0.026 0.000 1.347 248 I CB -0.421 37.562 38.000 -0.028 0.000 1.044 248 I HN 0.241 nan 8.210 nan 0.000 0.408 249 I N 0.633 121.108 120.570 -0.158 0.000 2.179 249 I HA -0.291 3.875 4.170 -0.007 0.000 0.242 249 I C 2.776 178.827 176.117 -0.110 0.000 1.088 249 I CA 1.418 62.642 61.300 -0.127 0.000 1.357 249 I CB -0.472 37.458 38.000 -0.117 0.000 1.051 249 I HN 0.194 nan 8.210 nan 0.000 0.409 250 A N 0.637 123.333 122.820 -0.207 0.000 1.898 250 A HA -0.170 4.146 4.320 -0.007 0.000 0.216 250 A C 2.029 179.462 177.584 -0.251 0.000 1.181 250 A CA 1.487 53.346 52.037 -0.295 0.000 0.620 250 A CB -0.837 17.855 19.000 -0.514 0.000 0.819 250 A HN 0.319 nan 8.150 nan 0.000 0.442 251 F N 0.144 120.063 119.950 -0.051 0.000 2.206 251 F HA 0.044 4.570 4.527 -0.002 0.000 0.298 251 F C 2.766 178.545 175.800 -0.034 0.000 1.090 251 F CA 0.421 58.391 58.000 -0.050 0.000 1.323 251 F CB -0.826 38.135 39.000 -0.066 0.000 1.028 251 F HN 0.246 nan 8.300 nan 0.000 0.492 252 A N 0.074 122.968 122.820 0.123 0.000 1.933 252 A HA -0.212 4.104 4.320 -0.007 0.000 0.218 252 A C 2.200 179.817 177.584 0.055 0.000 1.175 252 A CA 1.535 53.619 52.037 0.079 0.000 0.628 252 A CB -0.686 18.349 19.000 0.058 0.000 0.814 252 A HN 0.324 nan 8.150 nan 0.000 0.444 253 K N -0.350 120.065 120.400 0.025 0.000 2.360 253 K HA 0.037 4.353 4.320 -0.007 0.000 0.201 253 K C 1.152 177.761 176.600 0.015 0.000 1.046 253 K CA 0.700 56.992 56.287 0.009 0.000 0.945 253 K CB -0.282 32.205 32.500 -0.022 0.000 0.750 253 K HN 0.499 nan 8.250 nan 0.000 0.464 254 L N -0.010 121.234 121.223 0.036 0.000 2.610 254 L HA 0.055 4.391 4.340 -0.007 0.000 0.232 254 L C 0.919 177.805 176.870 0.026 0.000 1.149 254 L CA 0.271 55.129 54.840 0.029 0.000 0.872 254 L CB -0.382 41.710 42.059 0.055 0.000 0.992 254 L HN 0.351 nan 8.230 nan 0.000 0.447 255 G N 1.014 109.838 108.800 0.040 0.000 2.198 255 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.257 255 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.257 255 G C -0.117 174.822 174.900 0.064 0.000 1.042 255 G CA -0.028 45.101 45.100 0.047 0.000 0.791 255 G HN 0.266 nan 8.290 nan 0.000 0.502 256 L N -0.244 121.025 121.223 0.077 0.000 2.342 256 L HA 0.656 4.992 4.340 -0.007 0.000 0.271 256 L C 0.640 177.588 176.870 0.131 0.000 1.008 256 L CA -1.478 53.422 54.840 0.100 0.000 0.818 256 L CB 1.323 43.422 42.059 0.066 0.000 1.296 256 L HN -0.033 nan 8.230 nan 0.000 0.427 257 R N 1.507 122.129 120.500 0.203 0.000 2.491 257 R HA 0.310 4.646 4.340 -0.007 0.000 0.283 257 R C -0.680 175.724 176.300 0.173 0.000 1.072 257 R CA -0.480 55.727 56.100 0.178 0.000 1.048 257 R CB 0.712 31.165 30.300 0.254 0.000 0.983 257 R HN 0.257 nan 8.270 nan 0.000 0.450 258 V N 4.955 124.881 119.914 0.020 0.000 2.439 258 V HA 0.251 4.367 4.120 -0.007 0.000 0.282 258 V C 0.390 176.368 176.094 -0.194 0.000 1.039 258 V CA -0.392 61.878 62.300 -0.051 0.000 0.913 258 V CB 0.984 32.763 31.823 -0.075 0.000 0.983 258 V HN 0.629 nan 8.190 nan 0.000 0.460 259 H N 4.020 122.928 119.070 -0.270 0.000 2.538 259 H HA 0.440 4.992 4.556 -0.007 0.000 0.353 259 H C -1.377 173.637 175.328 -0.524 0.000 1.109 259 H CA -0.568 55.313 56.048 -0.278 0.000 1.192 259 H CB 2.084 31.758 29.762 -0.146 0.000 1.555 259 H HN 0.466 nan 8.280 nan 0.000 0.518 260 F N 1.588 121.350 119.950 -0.313 0.000 2.391 260 F HA 0.083 4.606 4.527 -0.007 0.000 0.359 260 F C 1.558 177.220 175.800 -0.230 0.000 1.122 260 F CA -0.295 57.503 58.000 -0.336 0.000 1.120 260 F CB 1.589 40.244 39.000 -0.574 0.000 1.142 260 F HN 0.580 nan 8.300 nan 0.000 0.483 261 T N -2.855 111.628 114.554 -0.118 0.000 2.990 261 T HA 0.119 4.465 4.350 -0.007 0.000 0.249 261 T C 0.607 175.264 174.700 -0.073 0.000 1.039 261 T CA 0.168 62.201 62.100 -0.111 0.000 1.036 261 T CB 0.083 68.821 68.868 -0.217 0.000 0.994 261 T HN 0.344 nan 8.240 nan 0.000 0.489 262 S N 1.158 116.760 115.700 -0.163 0.000 2.701 262 S HA 0.414 4.880 4.470 -0.007 0.000 0.228 262 S C -0.290 174.240 174.600 -0.115 0.000 0.948 262 S CA -0.688 57.395 58.200 -0.196 0.000 1.129 262 S CB -0.051 62.575 63.200 -0.956 0.000 1.352 262 S HN 0.368 nan 8.310 nan 0.000 0.446 263 L N 3.370 124.632 121.223 0.065 0.000 2.455 263 L HA 0.367 4.703 4.340 -0.007 0.000 0.272 263 L C -0.044 177.092 176.870 0.445 0.000 1.174 263 L CA 0.450 55.383 54.840 0.155 0.000 0.869 263 L CB 0.141 42.187 42.059 -0.022 0.000 1.130 263 L HN 0.427 nan 8.230 nan 0.000 0.474 264 D N 1.669 122.352 120.400 0.471 0.000 2.653 264 D HA 0.491 5.128 4.640 -0.007 0.000 0.258 264 D C -1.216 175.310 176.300 0.377 0.000 1.252 264 D CA -0.549 53.796 54.000 0.575 0.000 0.777 264 D CB 1.733 42.934 40.800 0.669 0.000 1.339 264 D HN 0.041 nan 8.370 nan 0.000 0.422 265 V N 0.615 120.710 119.914 0.303 0.000 2.409 265 V HA 0.350 4.466 4.120 -0.007 0.000 0.290 265 V C -0.908 175.301 176.094 0.192 0.000 1.017 265 V CA -0.754 61.623 62.300 0.128 0.000 0.841 265 V CB 1.407 33.156 31.823 -0.123 0.000 1.003 265 V HN 0.665 nan 8.190 nan 0.000 0.426 266 D N 3.705 124.220 120.400 0.191 0.000 2.339 266 D HA 0.157 4.793 4.640 -0.007 0.000 0.256 266 D C 0.839 177.239 176.300 0.167 0.000 1.214 266 D CA -0.010 54.101 54.000 0.184 0.000 0.877 266 D CB 1.965 42.880 40.800 0.192 0.000 1.111 266 D HN 0.462 nan 8.370 nan 0.000 0.478 267 V N 2.468 122.497 119.914 0.191 0.000 3.542 267 V HA 0.306 4.422 4.120 -0.007 0.000 0.296 267 V C 0.648 176.891 176.094 0.248 0.000 1.364 267 V CA -0.191 62.227 62.300 0.197 0.000 1.118 267 V CB -0.631 31.304 31.823 0.187 0.000 0.972 267 V HN 0.326 nan 8.190 nan 0.000 0.430 268 L N 0.650 121.992 121.223 0.198 0.000 2.352 268 L HA 0.576 4.912 4.340 -0.007 0.000 0.269 268 L C -2.169 174.734 176.870 0.054 0.000 1.034 268 L CA -2.084 52.842 54.840 0.144 0.000 0.806 268 L CB 0.982 43.098 42.059 0.095 0.000 1.244 268 L HN -0.001 nan 8.230 nan 0.000 0.447 269 P HA -0.073 nan 4.420 nan 0.000 0.260 269 P C -0.589 176.661 177.300 -0.083 0.000 1.172 269 P CA 0.414 63.483 63.100 -0.053 0.000 0.760 269 P CB 0.492 32.126 31.700 -0.111 0.000 0.773 270 S N 2.273 117.941 115.700 -0.054 0.000 2.537 270 S HA 0.282 4.748 4.470 -0.007 0.000 0.275 270 S C 0.854 175.344 174.600 -0.183 0.000 1.272 270 S CA -0.668 57.484 58.200 -0.080 0.000 1.050 270 S CB 0.222 63.470 63.200 0.080 0.000 0.961 270 S HN 0.303 nan 8.310 nan 0.000 0.496 271 V N 2.978 122.653 119.914 -0.398 0.000 3.427 271 V HA 0.383 4.499 4.120 -0.007 0.000 0.305 271 V C 0.963 176.818 176.094 -0.399 0.000 1.412 271 V CA -0.272 61.765 62.300 -0.438 0.000 1.086 271 V CB -1.166 30.314 31.823 -0.573 0.000 0.964 271 V HN 0.925 nan 8.190 nan 0.000 0.439 272 W N 1.412 122.687 121.300 -0.042 0.000 2.402 272 W HA 0.136 4.793 4.660 -0.005 0.000 0.286 272 W C 1.705 178.221 176.519 -0.005 0.000 1.221 272 W CA 1.004 58.356 57.345 0.012 0.000 1.257 272 W CB 0.243 29.739 29.460 0.060 0.000 1.120 272 W HN 0.302 nan 8.180 nan 0.000 0.551 273 E N 0.330 120.634 120.200 0.174 0.000 3.388 273 E HA 0.179 4.525 4.350 -0.007 0.000 0.214 273 E C -0.157 176.457 176.600 0.023 0.000 1.040 273 E CA -0.221 56.242 56.400 0.105 0.000 1.327 273 E CB -0.043 29.726 29.700 0.115 0.000 1.243 273 E HN 0.084 nan 8.360 nan 0.000 0.444 274 L N 1.341 122.544 121.223 -0.033 0.000 2.466 274 L HA 0.327 4.663 4.340 -0.007 0.000 0.257 274 L C -1.768 175.074 176.870 -0.046 0.000 1.189 274 L CA -1.913 52.886 54.840 -0.067 0.000 0.813 274 L CB -0.194 41.783 42.059 -0.137 0.000 1.118 274 L HN -0.007 nan 8.230 nan 0.000 0.471 275 P HA -0.031 nan 4.420 nan 0.000 0.270 275 P C 0.662 177.939 177.300 -0.038 0.000 1.223 275 P CA -0.285 62.795 63.100 -0.032 0.000 0.785 275 P CB 0.699 32.379 31.700 -0.033 0.000 0.923 276 V N 1.656 121.556 119.914 -0.022 0.000 2.469 276 V HA -0.285 3.831 4.120 -0.007 0.000 0.251 276 V C 2.073 178.149 176.094 -0.030 0.000 1.064 276 V CA 2.634 64.923 62.300 -0.019 0.000 1.066 276 V CB -1.325 30.494 31.823 -0.006 0.000 0.667 276 V HN 0.694 nan 8.190 nan 0.000 0.461 277 A N -0.808 121.993 122.820 -0.033 0.000 2.024 277 A HA -0.210 4.106 4.320 -0.007 0.000 0.220 277 A C 1.946 179.498 177.584 -0.053 0.000 1.164 277 A CA 1.866 53.881 52.037 -0.036 0.000 0.643 277 A CB -0.376 18.604 19.000 -0.034 0.000 0.806 277 A HN 0.739 nan 8.150 nan 0.000 0.451 278 E N -0.807 119.348 120.200 -0.074 0.000 2.476 278 E HA 0.108 4.454 4.350 -0.007 0.000 0.196 278 E C 1.376 177.886 176.600 -0.149 0.000 1.029 278 E CA 0.066 56.399 56.400 -0.112 0.000 0.896 278 E CB 0.279 29.899 29.700 -0.134 0.000 1.012 278 E HN 0.330 nan 8.360 nan 0.000 0.475 279 V N 1.502 121.353 119.914 -0.105 0.000 2.380 279 V HA -0.284 3.832 4.120 -0.007 0.000 0.251 279 V C 2.162 178.188 176.094 -0.114 0.000 1.063 279 V CA 2.659 64.897 62.300 -0.103 0.000 1.055 279 V CB -0.112 31.695 31.823 -0.026 0.000 0.657 279 V HN 0.398 nan 8.190 nan 0.000 0.455 280 S N -1.206 114.452 115.700 -0.070 0.000 2.483 280 S HA -0.063 4.403 4.470 -0.007 0.000 0.221 280 S C 1.766 176.337 174.600 -0.049 0.000 1.030 280 S CA 0.848 59.037 58.200 -0.019 0.000 0.925 280 S CB -0.132 63.072 63.200 0.005 0.000 0.795 280 S HN 0.758 nan 8.310 nan 0.000 0.511 281 T N 0.845 115.335 114.554 -0.106 0.000 3.081 281 T HA 0.150 4.496 4.350 -0.007 0.000 0.250 281 T C 1.732 176.312 174.700 -0.201 0.000 1.100 281 T CA 0.094 62.129 62.100 -0.107 0.000 1.038 281 T CB -0.392 68.423 68.868 -0.088 0.000 0.962 281 T HN 0.637 nan 8.240 nan 0.000 0.516 282 R N 0.194 120.468 120.500 -0.375 0.000 2.237 282 R HA 0.075 4.411 4.340 -0.007 0.000 0.219 282 R C 0.804 176.724 176.300 -0.633 0.000 1.080 282 R CA 0.896 56.664 56.100 -0.554 0.000 0.995 282 R CB -0.813 29.043 30.300 -0.739 0.000 0.875 282 R HN 0.379 nan 8.270 nan 0.000 0.462 283 F N 1.545 121.386 119.950 -0.181 0.000 2.693 283 F HA 0.282 4.805 4.527 -0.007 0.000 0.303 283 F C 0.368 176.091 175.800 -0.128 0.000 1.097 283 F CA -0.572 57.304 58.000 -0.207 0.000 1.330 283 F CB -0.006 38.878 39.000 -0.192 0.000 1.067 283 F HN -0.133 nan 8.300 nan 0.000 0.565 284 E N 0.092 120.295 120.200 0.005 0.000 2.366 284 E HA -0.019 4.327 4.350 -0.007 0.000 0.266 284 E C -0.830 175.781 176.600 0.018 0.000 1.051 284 E CA -0.547 55.870 56.400 0.028 0.000 0.884 284 E CB 0.707 30.409 29.700 0.003 0.000 1.006 284 E HN 0.238 nan 8.360 nan 0.000 0.417 285 Y N 2.124 122.402 120.300 -0.038 0.000 2.465 285 Y HA 0.078 4.624 4.550 -0.007 0.000 0.331 285 Y C -0.170 175.701 175.900 -0.049 0.000 1.102 285 Y CA 0.597 58.670 58.100 -0.045 0.000 1.358 285 Y CB 0.456 38.897 38.460 -0.031 0.000 1.213 285 Y HN 0.223 nan 8.280 nan 0.000 0.525 286 K N 7.831 127.892 120.400 -0.566 0.000 2.468 286 K HA 0.260 4.576 4.320 -0.007 0.000 0.252 286 K C -2.199 174.048 176.600 -0.590 0.000 0.932 286 K CA -1.890 54.169 56.287 -0.381 0.000 0.794 286 K CB 2.160 34.523 32.500 -0.228 0.000 1.241 286 K HN 0.284 nan 8.250 nan 0.000 0.428 287 P HA -0.204 nan 4.420 nan 0.000 0.216 287 P C 0.217 177.388 177.300 -0.216 0.000 1.150 287 P CA 1.491 64.475 63.100 -0.194 0.000 0.837 287 P CB 0.337 32.023 31.700 -0.023 0.000 0.786 288 E N 0.058 120.140 120.200 -0.197 0.000 2.204 288 E HA -0.115 4.231 4.350 -0.007 0.000 0.195 288 E C 1.957 178.425 176.600 -0.219 0.000 0.990 288 E CA 0.862 57.155 56.400 -0.178 0.000 0.821 288 E CB -0.718 28.898 29.700 -0.141 0.000 0.750 288 E HN 0.327 nan 8.360 nan 0.000 0.477 289 R N 0.274 120.606 120.500 -0.280 0.000 2.313 289 R HA 0.049 4.385 4.340 -0.007 0.000 0.199 289 R C 0.132 176.270 176.300 -0.270 0.000 0.958 289 R CA 0.545 56.479 56.100 -0.277 0.000 1.047 289 R CB 0.229 30.341 30.300 -0.313 0.000 0.955 289 R HN -0.005 nan 8.270 nan 0.000 0.481 290 D N -0.002 120.229 120.400 -0.282 0.000 2.613 290 D HA 0.130 4.766 4.640 -0.007 0.000 0.312 290 D C -1.902 174.307 176.300 -0.152 0.000 1.202 290 D CA -1.938 51.959 54.000 -0.172 0.000 0.825 290 D CB 1.055 41.770 40.800 -0.141 0.000 1.113 290 D HN -0.082 nan 8.370 nan 0.000 0.502 291 P HA 0.022 nan 4.420 nan 0.000 0.245 291 P C -0.014 177.074 177.300 -0.355 0.000 1.206 291 P CA 0.278 63.125 63.100 -0.420 0.000 0.781 291 P CB 0.113 31.405 31.700 -0.678 0.000 0.994 292 Y N 0.147 120.512 120.300 0.109 0.000 2.736 292 Y HA 0.157 4.703 4.550 -0.007 0.000 0.293 292 Y C 1.953 177.994 175.900 0.235 0.000 1.062 292 Y CA -0.408 57.783 58.100 0.152 0.000 1.247 292 Y CB -0.997 37.568 38.460 0.176 0.000 1.200 292 Y HN -0.063 nan 8.280 nan 0.000 0.552 293 T N -2.967 111.741 114.554 0.256 0.000 2.881 293 T HA -0.167 4.179 4.350 -0.007 0.000 0.270 293 T C 1.546 176.371 174.700 0.209 0.000 1.068 293 T CA 1.240 63.470 62.100 0.217 0.000 1.131 293 T CB 0.043 68.998 68.868 0.145 0.000 0.871 293 T HN 0.279 nan 8.240 nan 0.000 0.479 294 K N 1.155 121.669 120.400 0.189 0.000 2.426 294 K HA 0.402 4.718 4.320 -0.007 0.000 0.193 294 K C 0.884 177.579 176.600 0.158 0.000 1.028 294 K CA 0.242 56.617 56.287 0.147 0.000 1.047 294 K CB 0.260 32.824 32.500 0.107 0.000 0.821 294 K HN 0.605 nan 8.250 nan 0.000 0.513 295 G N 1.085 110.015 108.800 0.218 0.000 2.321 295 G HA2 0.024 3.980 3.960 -0.007 0.000 0.339 295 G HA3 0.024 3.980 3.960 -0.007 0.000 0.339 295 G C -2.261 172.553 174.900 -0.145 0.000 1.518 295 G CA -1.128 44.038 45.100 0.110 0.000 0.994 295 G HN 0.005 nan 8.290 nan 0.000 0.668 296 L N 3.015 123.881 121.223 -0.595 0.000 2.260 296 L HA 0.650 4.986 4.340 -0.007 0.000 0.289 296 L C -1.502 175.089 176.870 -0.465 0.000 1.057 296 L CA -1.809 52.500 54.840 -0.886 0.000 0.811 296 L CB 0.726 41.994 42.059 -1.318 0.000 1.184 296 L HN 0.465 nan 8.230 nan 0.000 0.429 297 P HA 0.026 nan 4.420 nan 0.000 0.272 297 P C -0.154 177.041 177.300 -0.174 0.000 1.223 297 P CA -0.249 62.739 63.100 -0.185 0.000 0.784 297 P CB 0.769 32.405 31.700 -0.106 0.000 0.923 298 Q N 2.090 121.829 119.800 -0.100 0.000 2.152 298 Q HA -0.251 4.085 4.340 -0.007 0.000 0.206 298 Q C 1.857 177.816 176.000 -0.068 0.000 0.985 298 Q CA 2.552 58.310 55.803 -0.074 0.000 0.863 298 Q CB -0.658 28.055 28.738 -0.042 0.000 0.904 298 Q HN 0.633 nan 8.270 nan 0.000 0.422 299 E N -1.000 119.163 120.200 -0.061 0.000 2.110 299 E HA -0.191 4.155 4.350 -0.007 0.000 0.193 299 E C 1.633 178.197 176.600 -0.059 0.000 0.988 299 E CA 1.616 57.991 56.400 -0.042 0.000 0.804 299 E CB -0.389 29.298 29.700 -0.021 0.000 0.745 299 E HN 0.297 nan 8.360 nan 0.000 0.458 300 M N 0.353 119.881 119.600 -0.120 0.000 2.288 300 M HA -0.006 4.470 4.480 -0.007 0.000 0.266 300 M C 2.079 178.304 176.300 -0.124 0.000 1.072 300 M CA 1.192 56.400 55.300 -0.153 0.000 1.132 300 M CB -0.641 31.758 32.600 -0.335 0.000 1.386 300 M HN 0.182 nan 8.290 nan 0.000 0.432 301 Q N 0.689 120.411 119.800 -0.131 0.000 2.096 301 Q HA -0.190 4.146 4.340 -0.007 0.000 0.204 301 Q C 1.562 177.555 176.000 -0.012 0.000 0.982 301 Q CA 1.497 57.259 55.803 -0.067 0.000 0.850 301 Q CB -0.505 28.196 28.738 -0.061 0.000 0.901 301 Q HN 0.509 nan 8.270 nan 0.000 0.422 302 D N 0.611 121.001 120.400 -0.016 0.000 2.097 302 D HA -0.111 4.525 4.640 -0.007 0.000 0.195 302 D C 1.857 178.169 176.300 0.019 0.000 0.989 302 D CA 1.073 55.078 54.000 0.007 0.000 0.827 302 D CB -0.051 40.749 40.800 -0.000 0.000 0.966 302 D HN 0.224 nan 8.370 nan 0.000 0.456 303 K N 0.018 120.422 120.400 0.007 0.000 2.057 303 K HA -0.110 4.206 4.320 -0.007 0.000 0.207 303 K C 2.068 178.687 176.600 0.031 0.000 1.049 303 K CA 0.374 56.670 56.287 0.016 0.000 0.931 303 K CB -0.183 32.322 32.500 0.009 0.000 0.714 303 K HN 0.035 nan 8.250 nan 0.000 0.440 304 L N 1.078 122.324 121.223 0.038 0.000 2.046 304 L HA -0.110 4.226 4.340 -0.007 0.000 0.208 304 L C 2.172 179.132 176.870 0.150 0.000 1.077 304 L CA 1.773 56.662 54.840 0.082 0.000 0.747 304 L CB -0.655 41.468 42.059 0.106 0.000 0.896 304 L HN 0.100 nan 8.230 nan 0.000 0.432 305 A N -0.483 122.414 122.820 0.127 0.000 1.902 305 A HA -0.250 4.066 4.320 -0.007 0.000 0.217 305 A C 2.345 180.004 177.584 0.126 0.000 1.181 305 A CA 1.962 54.083 52.037 0.139 0.000 0.623 305 A CB -0.646 18.409 19.000 0.092 0.000 0.818 305 A HN 0.425 nan 8.150 nan 0.000 0.443 306 K N 0.075 120.524 120.400 0.081 0.000 2.097 306 K HA -0.142 4.174 4.320 -0.007 0.000 0.206 306 K C 2.067 178.704 176.600 0.062 0.000 1.049 306 K CA 1.745 58.070 56.287 0.063 0.000 0.933 306 K CB -0.320 32.204 32.500 0.041 0.000 0.717 306 K HN 0.300 nan 8.250 nan 0.000 0.442 307 R N -0.566 119.961 120.500 0.045 0.000 2.073 307 R HA -0.096 4.240 4.340 -0.007 0.000 0.234 307 R C 2.003 178.305 176.300 0.003 0.000 1.134 307 R CA 1.766 57.861 56.100 -0.008 0.000 0.952 307 R CB -1.187 29.074 30.300 -0.065 0.000 0.850 307 R HN 0.296 nan 8.270 nan 0.000 0.433 308 Y N 1.004 121.348 120.300 0.074 0.000 2.207 308 Y HA -0.156 4.390 4.550 -0.007 0.000 0.287 308 Y C 2.390 178.352 175.900 0.103 0.000 1.156 308 Y CA 1.997 60.162 58.100 0.109 0.000 1.182 308 Y CB -0.402 38.112 38.460 0.090 0.000 0.979 308 Y HN 0.355 nan 8.280 nan 0.000 0.521 309 E N 0.038 120.366 120.200 0.213 0.000 2.077 309 E HA -0.225 4.121 4.350 -0.007 0.000 0.193 309 E C 1.537 178.206 176.600 0.116 0.000 0.989 309 E CA 1.485 57.976 56.400 0.152 0.000 0.800 309 E CB -0.032 29.729 29.700 0.102 0.000 0.746 309 E HN 0.385 nan 8.360 nan 0.000 0.452 310 D N 0.631 121.069 120.400 0.063 0.000 2.104 310 D HA -0.188 4.448 4.640 -0.007 0.000 0.194 310 D C 2.023 178.280 176.300 -0.072 0.000 0.994 310 D CA 0.801 54.805 54.000 0.008 0.000 0.830 310 D CB -0.316 40.481 40.800 -0.007 0.000 0.959 310 D HN 0.199 nan 8.370 nan 0.000 0.452 311 L N -0.458 120.688 121.223 -0.127 0.000 2.027 311 L HA -0.103 4.233 4.340 -0.007 0.000 0.206 311 L C 2.042 178.434 176.870 -0.796 0.000 1.074 311 L CA 1.471 56.025 54.840 -0.475 0.000 0.745 311 L CB -0.496 41.304 42.059 -0.431 0.000 0.898 311 L HN -0.111 nan 8.230 nan 0.000 0.433 312 F N -0.000 119.688 119.950 -0.437 0.000 2.325 312 F HA -0.089 4.435 4.527 -0.005 0.000 0.299 312 F C 2.314 178.127 175.800 0.023 0.000 1.090 312 F CA 1.061 58.934 58.000 -0.213 0.000 1.392 312 F CB -0.425 38.610 39.000 0.058 0.000 1.053 312 F HN 0.031 nan 8.300 nan 0.000 0.521 313 K N -0.139 120.336 120.400 0.125 0.000 2.063 313 K HA -0.213 4.103 4.320 -0.007 0.000 0.208 313 K C 1.994 178.642 176.600 0.079 0.000 1.048 313 K CA 1.494 57.846 56.287 0.110 0.000 0.928 313 K CB -0.582 31.959 32.500 0.068 0.000 0.713 313 K HN 0.167 nan 8.250 nan 0.000 0.442 314 L N 0.485 121.699 121.223 -0.014 0.000 2.046 314 L HA -0.146 4.190 4.340 -0.007 0.000 0.208 314 L C 1.898 178.914 176.870 0.243 0.000 1.077 314 L CA 1.691 56.573 54.840 0.069 0.000 0.747 314 L CB -0.420 41.631 42.059 -0.012 0.000 0.896 314 L HN 0.025 nan 8.230 nan 0.000 0.432 315 F N -0.056 119.864 119.950 -0.051 0.000 2.134 315 F HA -0.177 4.345 4.527 -0.008 0.000 0.299 315 F C 2.485 178.454 175.800 0.281 0.000 1.097 315 F CA 1.104 59.070 58.000 -0.056 0.000 1.264 315 F CB -1.196 37.530 39.000 -0.457 0.000 1.001 315 F HN 0.085 nan 8.300 nan 0.000 0.479 316 I N 0.022 120.892 120.570 0.499 0.000 2.179 316 I HA -0.328 3.838 4.170 -0.007 0.000 0.242 316 I C 2.573 178.810 176.117 0.200 0.000 1.088 316 I CA 1.446 62.966 61.300 0.367 0.000 1.357 316 I CB -0.508 37.660 38.000 0.280 0.000 1.051 316 I HN 0.070 nan 8.210 nan 0.000 0.409 317 K N 0.285 120.755 120.400 0.116 0.000 2.113 317 K HA -0.211 4.105 4.320 -0.007 0.000 0.208 317 K C 1.163 177.631 176.600 -0.219 0.000 1.047 317 K CA 1.501 57.742 56.287 -0.077 0.000 0.928 317 K CB -0.038 32.376 32.500 -0.144 0.000 0.716 317 K HN 0.446 nan 8.250 nan 0.000 0.446 318 H N -0.323 118.850 119.070 0.171 0.000 2.472 318 H HA 0.096 4.648 4.556 -0.007 0.000 0.287 318 H C 1.393 176.829 175.328 0.180 0.000 1.112 318 H CA 0.454 56.593 56.048 0.152 0.000 1.021 318 H CB 0.725 30.574 29.762 0.145 0.000 1.635 318 H HN 0.308 nan 8.280 nan 0.000 0.559 319 S N 0.383 116.251 115.700 0.279 0.000 2.419 319 S HA -0.181 4.285 4.470 -0.007 0.000 0.233 319 S C 1.710 176.441 174.600 0.219 0.000 1.016 319 S CA 1.215 59.617 58.200 0.336 0.000 0.974 319 S CB -0.046 63.296 63.200 0.236 0.000 0.786 319 S HN 0.534 nan 8.310 nan 0.000 0.492 320 D N 1.793 122.285 120.400 0.153 0.000 2.263 320 D HA -0.177 4.459 4.640 -0.007 0.000 0.208 320 D C 1.479 177.845 176.300 0.110 0.000 0.971 320 D CA 0.988 55.054 54.000 0.111 0.000 0.867 320 D CB -0.266 40.588 40.800 0.090 0.000 0.929 320 D HN 0.534 nan 8.370 nan 0.000 0.492 321 K N -0.375 120.107 120.400 0.138 0.000 2.352 321 K HA 0.278 4.594 4.320 -0.007 0.000 0.194 321 K C 0.593 177.221 176.600 0.046 0.000 1.038 321 K CA 0.040 56.387 56.287 0.100 0.000 1.023 321 K CB 1.172 33.743 32.500 0.120 0.000 0.840 321 K HN 0.169 nan 8.250 nan 0.000 0.519 322 I N 1.272 121.873 120.570 0.052 0.000 2.404 322 I HA 0.079 4.245 4.170 -0.007 0.000 0.293 322 I C 0.057 176.132 176.117 -0.070 0.000 0.992 322 I CA -0.385 60.873 61.300 -0.070 0.000 1.149 322 I CB 1.843 39.745 38.000 -0.163 0.000 1.315 322 I HN -0.100 nan 8.210 nan 0.000 0.446 323 D N 3.884 124.104 120.400 -0.301 0.000 2.327 323 D HA 0.118 4.754 4.640 -0.007 0.000 0.205 323 D C 0.476 176.647 176.300 -0.214 0.000 0.989 323 D CA 0.786 54.594 54.000 -0.320 0.000 0.873 323 D CB 0.471 40.859 40.800 -0.687 0.000 0.955 323 D HN 0.409 nan 8.370 nan 0.000 0.515 324 R N -0.513 119.812 120.500 -0.291 0.000 2.664 324 R HA 0.594 4.930 4.340 -0.007 0.000 0.260 324 R C -2.079 174.048 176.300 -0.287 0.000 1.062 324 R CA -0.598 55.416 56.100 -0.144 0.000 0.902 324 R CB 1.313 31.608 30.300 -0.008 0.000 1.258 324 R HN -0.114 nan 8.270 nan 0.000 0.465 325 A N 2.467 125.165 122.820 -0.204 0.000 2.410 325 A HA 0.530 4.846 4.320 -0.007 0.000 0.289 325 A C -1.091 176.483 177.584 -0.016 0.000 1.200 325 A CA -0.485 51.399 52.037 -0.255 0.000 0.751 325 A CB 1.737 20.483 19.000 -0.423 0.000 1.161 325 A HN 0.550 nan 8.150 nan 0.000 0.459 326 T N 2.505 117.045 114.554 -0.024 0.000 2.824 326 T HA 0.597 4.943 4.350 -0.007 0.000 0.280 326 T C -0.618 174.084 174.700 0.003 0.000 0.995 326 T CA 0.095 62.244 62.100 0.082 0.000 1.009 326 T CB 0.300 69.238 68.868 0.118 0.000 0.955 326 T HN 0.344 nan 8.240 nan 0.000 0.452 327 F N 1.295 121.374 119.950 0.214 0.000 2.385 327 F HA 0.309 4.833 4.527 -0.006 0.000 0.336 327 F C 0.626 176.562 175.800 0.227 0.000 1.100 327 F CA -0.895 57.262 58.000 0.263 0.000 1.116 327 F CB 0.964 40.116 39.000 0.253 0.000 1.166 327 F HN 0.576 nan 8.300 nan 0.000 0.511 328 W N 4.715 126.165 121.300 0.250 0.000 1.496 328 W HA 0.449 5.105 4.660 -0.006 0.000 0.422 328 W C 0.044 176.675 176.519 0.186 0.000 0.638 328 W CA 0.156 57.584 57.345 0.138 0.000 2.105 328 W CB -0.164 29.384 29.460 0.146 0.000 1.639 328 W HN 0.697 nan 8.180 nan 0.000 0.304 329 G N -0.012 108.747 108.800 -0.068 0.000 2.340 329 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.527 329 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.527 329 G C -0.608 174.290 174.900 -0.004 0.000 1.381 329 G CA -0.621 44.430 45.100 -0.080 0.000 1.001 329 G HN 0.012 nan 8.290 nan 0.000 0.626 330 V N 0.266 120.158 119.914 -0.037 0.000 2.521 330 V HA 0.388 4.504 4.120 -0.007 0.000 0.239 330 V C 1.589 177.783 176.094 0.167 0.000 1.053 330 V CA 2.231 64.550 62.300 0.032 0.000 1.073 330 V CB 0.165 31.948 31.823 -0.067 0.000 0.746 330 V HN 1.564 nan 8.190 nan 0.000 0.476 331 S N -1.325 114.440 115.700 0.108 0.000 2.634 331 S HA 0.381 4.847 4.470 -0.007 0.000 0.296 331 S C 0.119 174.792 174.600 0.122 0.000 1.104 331 S CA -0.580 57.712 58.200 0.152 0.000 0.920 331 S CB 1.899 65.163 63.200 0.108 0.000 1.111 331 S HN 0.168 nan 8.310 nan 0.000 0.493 332 D N 1.499 121.973 120.400 0.123 0.000 2.178 332 D HA -0.124 4.512 4.640 -0.007 0.000 0.201 332 D C 1.619 177.940 176.300 0.036 0.000 0.980 332 D CA 1.616 55.668 54.000 0.087 0.000 0.842 332 D CB -0.331 40.500 40.800 0.052 0.000 0.948 332 D HN 0.826 nan 8.370 nan 0.000 0.472 333 D N 0.742 121.160 120.400 0.031 0.000 2.182 333 D HA -0.146 4.490 4.640 -0.007 0.000 0.201 333 D C 1.506 177.826 176.300 0.033 0.000 0.986 333 D CA 1.117 55.127 54.000 0.016 0.000 0.847 333 D CB -0.110 40.701 40.800 0.018 0.000 0.942 333 D HN 0.188 nan 8.370 nan 0.000 0.467 334 A N 0.319 123.168 122.820 0.049 0.000 2.308 334 A HA 0.154 4.470 4.320 -0.007 0.000 0.217 334 A C 1.175 178.827 177.584 0.113 0.000 1.216 334 A CA -0.154 51.915 52.037 0.054 0.000 0.864 334 A CB 0.075 19.083 19.000 0.013 0.000 0.902 334 A HN 0.184 nan 8.150 nan 0.000 0.499 335 S N 0.560 116.352 115.700 0.153 0.000 2.549 335 S HA 0.154 4.620 4.470 -0.007 0.000 0.283 335 S C 1.134 175.931 174.600 0.327 0.000 1.320 335 S CA -0.163 58.203 58.200 0.277 0.000 1.058 335 S CB 0.145 63.500 63.200 0.259 0.000 0.882 335 S HN 0.645 nan 8.310 nan 0.000 0.498 336 W N 6.005 127.425 121.300 0.199 0.000 2.468 336 W HA -0.044 4.612 4.660 -0.007 0.000 0.262 336 W C 0.668 177.325 176.519 0.230 0.000 1.241 336 W CA 0.438 57.905 57.345 0.204 0.000 1.232 336 W CB -1.221 28.384 29.460 0.241 0.000 1.124 336 W HN 0.633 nan 8.180 nan 0.000 0.597 337 L N 1.599 122.679 121.223 -0.238 0.000 2.465 337 L HA -0.125 4.211 4.340 -0.007 0.000 0.224 337 L C 2.173 178.996 176.870 -0.078 0.000 1.145 337 L CA 0.669 55.324 54.840 -0.307 0.000 0.834 337 L CB -0.831 41.116 42.059 -0.187 0.000 0.944 337 L HN -0.068 nan 8.230 nan 0.000 0.451 338 N N 0.723 119.427 118.700 0.007 0.000 2.244 338 N HA -0.101 4.635 4.740 -0.007 0.000 0.183 338 N C 1.706 177.239 175.510 0.038 0.000 1.016 338 N CA 1.546 54.608 53.050 0.021 0.000 0.866 338 N CB -0.065 38.439 38.487 0.028 0.000 0.980 338 N HN 0.358 nan 8.380 nan 0.000 0.430 339 G N -1.799 107.041 108.800 0.065 0.000 3.192 339 G HA2 0.183 4.139 3.960 -0.007 0.000 0.239 339 G HA3 0.183 4.139 3.960 -0.007 0.000 0.239 339 G C -0.393 174.572 174.900 0.108 0.000 1.084 339 G CA -0.218 44.936 45.100 0.089 0.000 0.784 339 G HN 0.169 nan 8.290 nan 0.000 0.540 340 F N 1.343 121.205 119.950 -0.146 0.000 2.561 340 F HA 0.555 5.078 4.527 -0.007 0.000 0.313 340 F C -2.159 173.475 175.800 -0.278 0.000 1.126 340 F CA -2.482 55.386 58.000 -0.219 0.000 0.918 340 F CB 3.257 42.062 39.000 -0.325 0.000 1.199 340 F HN -0.144 nan 8.300 nan 0.000 0.444 341 P HA 0.163 nan 4.420 nan 0.000 0.255 341 P C -0.216 176.788 177.300 -0.493 0.000 1.248 341 P CA 0.770 63.098 63.100 -1.286 0.000 0.807 341 P CB 0.646 31.537 31.700 -1.349 0.000 1.150 342 I N 2.089 122.505 120.570 -0.256 0.000 2.389 342 I HA 0.328 4.494 4.170 -0.007 0.000 0.288 342 I C -2.486 173.641 176.117 0.017 0.000 0.999 342 I CA -3.169 58.088 61.300 -0.072 0.000 1.129 342 I CB 2.085 40.042 38.000 -0.072 0.000 1.288 342 I HN -0.303 nan 8.210 nan 0.000 0.444 343 P HA 0.127 nan 4.420 nan 0.000 0.271 343 P C 0.713 178.071 177.300 0.096 0.000 1.216 343 P CA 0.369 63.509 63.100 0.067 0.000 0.776 343 P CB 0.720 32.449 31.700 0.048 0.000 0.881 344 G N 1.424 110.257 108.800 0.055 0.000 2.147 344 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.244 344 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.244 344 G C 0.242 175.212 174.900 0.116 0.000 1.005 344 G CA -0.341 44.765 45.100 0.010 0.000 0.713 344 G HN 0.544 nan 8.290 nan 0.000 0.515 345 R N -0.474 120.122 120.500 0.161 0.000 2.583 345 R HA 0.546 4.883 4.340 -0.007 0.000 0.268 345 R C -0.274 176.071 176.300 0.076 0.000 1.101 345 R CA 0.011 56.209 56.100 0.163 0.000 1.180 345 R CB 0.566 30.922 30.300 0.093 0.000 1.128 345 R HN 0.123 nan 8.270 nan 0.000 0.568 346 T N 1.777 116.375 114.554 0.073 0.000 2.947 346 T HA 0.195 4.541 4.350 -0.007 0.000 0.337 346 T C -0.319 174.332 174.700 -0.081 0.000 1.139 346 T CA -0.587 61.495 62.100 -0.029 0.000 0.992 346 T CB 0.188 69.077 68.868 0.035 0.000 1.043 346 T HN 0.323 nan 8.240 nan 0.000 0.498 347 N N 1.548 120.145 118.700 -0.171 0.000 2.485 347 N HA 0.426 5.162 4.740 -0.007 0.000 0.280 347 N C -1.230 174.096 175.510 -0.307 0.000 1.205 347 N CA -0.677 52.339 53.050 -0.057 0.000 0.959 347 N CB 1.199 39.711 38.487 0.041 0.000 1.206 347 N HN 0.483 nan 8.380 nan 0.000 0.545 348 Y N 0.024 120.406 120.300 0.137 0.000 2.501 348 Y HA 0.337 4.883 4.550 -0.007 0.000 0.331 348 Y C -1.767 174.235 175.900 0.169 0.000 0.950 348 Y CA -1.008 57.168 58.100 0.126 0.000 1.120 348 Y CB 1.460 39.965 38.460 0.074 0.000 1.154 348 Y HN 0.470 nan 8.280 nan 0.000 0.630 349 P HA 0.094 nan 4.420 nan 0.000 0.251 349 P C 0.012 177.590 177.300 0.463 0.000 1.223 349 P CA 0.929 64.242 63.100 0.356 0.000 0.796 349 P CB 1.016 32.922 31.700 0.343 0.000 1.068 350 L N -1.925 119.516 121.223 0.364 0.000 2.267 350 L HA 0.379 4.715 4.340 -0.007 0.000 0.264 350 L C 1.470 178.377 176.870 0.062 0.000 1.021 350 L CA -1.029 53.983 54.840 0.287 0.000 0.861 350 L CB 0.757 42.969 42.059 0.257 0.000 1.443 350 L HN -0.334 nan 8.230 nan 0.000 0.475 351 L N -0.445 120.671 121.223 -0.180 0.000 2.446 351 L HA 0.176 4.512 4.340 -0.007 0.000 0.219 351 L C -0.489 175.989 176.870 -0.654 0.000 1.116 351 L CA 0.605 55.147 54.840 -0.497 0.000 0.844 351 L CB 0.083 41.675 42.059 -0.778 0.000 0.970 351 L HN 0.249 nan 8.230 nan 0.000 0.457 352 F N -0.027 119.858 119.950 -0.109 0.000 2.532 352 F HA 0.269 4.792 4.527 -0.007 0.000 0.321 352 F C 0.331 176.121 175.800 -0.015 0.000 1.089 352 F CA -1.649 56.288 58.000 -0.105 0.000 0.926 352 F CB 1.224 40.153 39.000 -0.119 0.000 1.168 352 F HN -0.090 nan 8.300 nan 0.000 0.459 353 D N 0.872 121.365 120.400 0.155 0.000 2.478 353 D HA 0.225 4.861 4.640 -0.007 0.000 0.269 353 D C 0.820 177.195 176.300 0.125 0.000 1.232 353 D CA -0.503 53.583 54.000 0.143 0.000 1.059 353 D CB 0.547 41.424 40.800 0.129 0.000 1.104 353 D HN 0.493 nan 8.370 nan 0.000 0.566 354 R N -1.192 119.373 120.500 0.108 0.000 2.285 354 R HA 0.021 4.357 4.340 -0.007 0.000 0.213 354 R C 1.028 177.363 176.300 0.060 0.000 1.068 354 R CA 0.789 56.932 56.100 0.071 0.000 1.004 354 R CB -0.052 30.284 30.300 0.060 0.000 0.873 354 R HN 0.379 nan 8.270 nan 0.000 0.467 355 K N 0.467 120.907 120.400 0.068 0.000 2.397 355 K HA 0.196 4.512 4.320 -0.007 0.000 0.202 355 K C 0.008 176.636 176.600 0.046 0.000 1.022 355 K CA -0.025 56.292 56.287 0.051 0.000 1.141 355 K CB 0.502 33.033 32.500 0.052 0.000 0.857 355 K HN 0.024 nan 8.250 nan 0.000 0.514 356 L N 0.608 121.867 121.223 0.060 0.000 4.232 356 L HA -0.294 4.042 4.340 -0.007 0.000 0.415 356 L C -0.610 176.330 176.870 0.118 0.000 1.168 356 L CA 0.518 55.388 54.840 0.050 0.000 0.966 356 L CB -1.570 40.460 42.059 -0.048 0.000 2.052 356 L HN 0.340 nan 8.230 nan 0.000 0.887 357 Q N 1.021 120.901 119.800 0.134 0.000 2.235 357 Q HA 0.441 4.777 4.340 -0.007 0.000 0.250 357 Q C -2.001 174.038 176.000 0.065 0.000 0.909 357 Q CA -1.993 53.879 55.803 0.114 0.000 0.910 357 Q CB 0.924 29.707 28.738 0.075 0.000 1.223 357 Q HN 0.012 nan 8.270 nan 0.000 0.432 358 P HA 0.070 nan 4.420 nan 0.000 0.268 358 P C -0.542 176.584 177.300 -0.290 0.000 1.204 358 P CA 0.072 62.766 63.100 -0.677 0.000 0.768 358 P CB 0.903 31.872 31.700 -1.217 0.000 0.842 359 K N 1.660 121.866 120.400 -0.322 0.000 2.109 359 K HA 0.149 4.465 4.320 -0.007 0.000 0.243 359 K C 1.149 177.761 176.600 0.020 0.000 1.006 359 K CA -0.602 55.637 56.287 -0.079 0.000 0.917 359 K CB 0.304 32.765 32.500 -0.065 0.000 1.081 359 K HN 0.256 nan 8.250 nan 0.000 0.468 360 D N 0.903 121.371 120.400 0.114 0.000 2.158 360 D HA -0.201 4.435 4.640 -0.007 0.000 0.197 360 D C 1.701 178.072 176.300 0.119 0.000 0.995 360 D CA 1.618 55.731 54.000 0.188 0.000 0.846 360 D CB -0.357 40.508 40.800 0.109 0.000 0.941 360 D HN 0.620 nan 8.370 nan 0.000 0.456 361 A N 0.164 123.006 122.820 0.037 0.000 1.917 361 A HA -0.272 4.044 4.320 -0.007 0.000 0.219 361 A C 2.214 179.701 177.584 -0.162 0.000 1.182 361 A CA 1.727 53.758 52.037 -0.010 0.000 0.633 361 A CB -1.213 17.798 19.000 0.017 0.000 0.819 361 A HN 0.417 nan 8.150 nan 0.000 0.448 362 Y N -0.533 119.502 120.300 -0.443 0.000 2.128 362 Y HA -0.253 4.293 4.550 -0.006 0.000 0.284 362 Y C 1.944 177.546 175.900 -0.496 0.000 1.154 362 Y CA 2.239 59.953 58.100 -0.644 0.000 1.149 362 Y CB -0.444 37.421 38.460 -0.992 0.000 0.976 362 Y HN 0.272 nan 8.280 nan 0.000 0.505 363 F N 0.331 120.257 119.950 -0.040 0.000 2.216 363 F HA -0.167 4.356 4.527 -0.007 0.000 0.300 363 F C 2.337 178.065 175.800 -0.120 0.000 1.085 363 F CA 1.250 59.201 58.000 -0.083 0.000 1.326 363 F CB -0.567 38.444 39.000 0.018 0.000 1.027 363 F HN -0.027 nan 8.300 nan 0.000 0.497 364 R N -0.084 120.448 120.500 0.054 0.000 2.081 364 R HA -0.106 4.230 4.340 -0.007 0.000 0.235 364 R C 2.134 178.417 176.300 -0.029 0.000 1.131 364 R CA 0.872 56.986 56.100 0.024 0.000 0.960 364 R CB -1.181 29.145 30.300 0.044 0.000 0.856 364 R HN 0.279 nan 8.270 nan 0.000 0.436 365 L N 0.789 121.927 121.223 -0.142 0.000 2.046 365 L HA -0.096 4.240 4.340 -0.007 0.000 0.208 365 L C 2.440 179.280 176.870 -0.050 0.000 1.077 365 L CA 1.387 56.146 54.840 -0.135 0.000 0.747 365 L CB -0.886 40.916 42.059 -0.429 0.000 0.896 365 L HN 0.097 nan 8.230 nan 0.000 0.432 366 L N -1.017 120.073 121.223 -0.221 0.000 2.017 366 L HA -0.226 4.110 4.340 -0.007 0.000 0.208 366 L C 2.211 179.022 176.870 -0.097 0.000 1.073 366 L CA 1.203 55.932 54.840 -0.184 0.000 0.745 366 L CB -0.611 41.304 42.059 -0.240 0.000 0.894 366 L HN 0.259 nan 8.230 nan 0.000 0.432 367 D N 0.137 120.511 120.400 -0.044 0.000 2.178 367 D HA -0.145 4.491 4.640 -0.007 0.000 0.201 367 D C 2.382 178.665 176.300 -0.028 0.000 0.980 367 D CA 0.970 54.958 54.000 -0.020 0.000 0.842 367 D CB -0.054 40.752 40.800 0.011 0.000 0.948 367 D HN 0.254 nan 8.370 nan 0.000 0.472 368 L N 0.242 121.460 121.223 -0.008 0.000 2.127 368 L HA -0.183 4.153 4.340 -0.007 0.000 0.211 368 L C 2.271 179.098 176.870 -0.071 0.000 1.089 368 L CA 1.036 55.880 54.840 0.007 0.000 0.757 368 L CB -0.131 41.995 42.059 0.110 0.000 0.899 368 L HN -0.068 nan 8.230 nan 0.000 0.434 369 K N -0.679 119.619 120.400 -0.171 0.000 2.244 369 K HA 0.038 4.354 4.320 -0.007 0.000 0.200 369 K C 2.189 178.689 176.600 -0.166 0.000 1.052 369 K CA 0.420 56.549 56.287 -0.263 0.000 0.980 369 K CB -0.027 32.154 32.500 -0.531 0.000 0.838 369 K HN 0.023 nan 8.250 nan 0.000 0.481 370 R N 1.035 121.461 120.500 -0.124 0.000 2.096 370 R HA 0.029 4.365 4.340 -0.007 0.000 0.235 370 R C 1.834 178.097 176.300 -0.062 0.000 1.127 370 R CA 0.920 56.971 56.100 -0.082 0.000 0.968 370 R CB -0.613 29.655 30.300 -0.054 0.000 0.861 370 R HN 0.134 nan 8.270 nan 0.000 0.440 371 L N 0.356 121.547 121.223 -0.054 0.000 2.741 371 L HA 0.229 4.565 4.340 -0.007 0.000 0.237 371 L C -0.190 176.658 176.870 -0.037 0.000 1.178 371 L CA -0.290 54.528 54.840 -0.037 0.000 0.973 371 L CB -0.433 41.612 42.059 -0.024 0.000 1.255 371 L HN 0.237 nan 8.230 nan 0.000 0.498 372 E N 0.000 120.168 120.200 -0.054 0.000 2.725 372 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 372 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 372 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 372 E HN 0.000 nan 8.360 nan 0.000 0.440