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 2o3r_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VDVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.215 176.300 -0.142 0.000 0.893 45 R CA 0.000 55.915 56.100 -0.308 0.000 0.921 45 R CB 0.000 29.929 30.300 -0.619 0.000 0.687 46 W N 1.073 122.369 121.300 -0.005 0.000 3.290 46 W HA 0.409 5.060 4.660 -0.014 0.000 0.287 46 W C 0.074 176.587 176.519 -0.010 0.000 1.288 46 W CA -0.494 56.849 57.345 -0.004 0.000 1.725 46 W CB 0.260 29.718 29.460 -0.004 0.000 1.103 46 W HN -0.009 nan 8.180 nan 0.000 0.670 47 R N 1.624 121.896 120.500 -0.380 0.000 2.668 47 R HA 0.452 4.784 4.340 -0.012 0.000 0.279 47 R C -0.262 175.941 176.300 -0.161 0.000 0.976 47 R CA -0.703 55.270 56.100 -0.211 0.000 0.978 47 R CB 1.628 31.733 30.300 -0.326 0.000 1.133 47 R HN 0.075 nan 8.270 nan 0.000 0.484 48 Q N -0.286 119.451 119.800 -0.105 0.000 2.377 48 Q HA 0.248 4.581 4.340 -0.012 0.000 0.271 48 Q C 0.309 176.188 176.000 -0.202 0.000 1.077 48 Q CA -0.571 55.166 55.803 -0.109 0.000 0.820 48 Q CB 2.425 31.150 28.738 -0.023 0.000 1.347 48 Q HN 0.587 nan 8.270 nan 0.000 0.444 49 T N 0.069 114.430 114.554 -0.322 0.000 2.777 49 T HA -0.090 4.252 4.350 -0.012 0.000 0.266 49 T C 0.016 174.212 174.700 -0.841 0.000 1.040 49 T CA 1.418 63.090 62.100 -0.713 0.000 1.141 49 T CB 0.006 68.308 68.868 -0.944 0.000 0.868 49 T HN 0.465 nan 8.240 nan 0.000 0.444 50 W N -0.787 120.505 121.300 -0.014 0.000 3.021 50 W HA 0.564 5.213 4.660 -0.019 0.000 0.337 50 W C 1.079 177.599 176.519 0.001 0.000 1.171 50 W CA -0.934 56.406 57.345 -0.008 0.000 1.060 50 W CB 1.148 30.597 29.460 -0.019 0.000 1.472 50 W HN -0.344 nan 8.180 nan 0.000 0.594 51 S N -0.285 115.602 115.700 0.311 0.000 2.511 51 S HA 0.202 4.665 4.470 -0.012 0.000 0.214 51 S C 0.525 175.207 174.600 0.137 0.000 0.997 51 S CA -0.001 58.298 58.200 0.167 0.000 0.908 51 S CB 0.055 63.338 63.200 0.139 0.000 0.803 51 S HN 0.521 nan 8.310 nan 0.000 0.504 52 G N 2.227 111.114 108.800 0.145 0.000 2.502 52 G HA2 0.529 4.481 3.960 -0.012 0.000 0.305 52 G HA3 0.529 4.481 3.960 -0.012 0.000 0.305 52 G C -3.085 171.860 174.900 0.075 0.000 1.190 52 G CA -1.643 43.505 45.100 0.080 0.000 0.933 52 G HN 0.037 nan 8.290 nan 0.000 0.503 53 P HA 0.185 nan 4.420 nan 0.000 0.268 53 P C 0.721 178.040 177.300 0.033 0.000 1.208 53 P CA 0.106 63.234 63.100 0.047 0.000 0.777 53 P CB 0.753 32.475 31.700 0.036 0.000 0.875 54 G N 1.154 109.990 108.800 0.061 0.000 2.621 54 G HA2 0.212 4.165 3.960 -0.012 0.000 0.271 54 G HA3 0.212 4.165 3.960 -0.012 0.000 0.271 54 G C -0.455 174.452 174.900 0.012 0.000 1.236 54 G CA -0.338 44.795 45.100 0.054 0.000 0.958 54 G HN 0.393 nan 8.290 nan 0.000 0.512 55 T N 1.081 115.609 114.554 -0.043 0.000 2.933 55 T HA 0.196 4.539 4.350 -0.012 0.000 0.306 55 T C 0.857 175.640 174.700 0.139 0.000 1.045 55 T CA 0.381 62.417 62.100 -0.107 0.000 1.143 55 T CB 0.173 68.813 68.868 -0.380 0.000 1.003 55 T HN 0.495 nan 8.240 nan 0.000 0.540 56 T N 4.334 118.971 114.554 0.137 0.000 2.934 56 T HA 0.048 4.391 4.350 -0.012 0.000 0.306 56 T C 0.678 175.588 174.700 0.350 0.000 1.042 56 T CA -0.223 62.019 62.100 0.236 0.000 1.145 56 T CB 0.300 69.328 68.868 0.267 0.000 0.982 56 T HN 0.501 nan 8.240 nan 0.000 0.544 57 K N 2.432 122.975 120.400 0.237 0.000 2.511 57 K HA -0.069 4.243 4.320 -0.012 0.000 0.280 57 K C 0.492 177.182 176.600 0.150 0.000 1.008 57 K CA 0.291 56.666 56.287 0.146 0.000 1.050 57 K CB 0.104 32.637 32.500 0.055 0.000 0.889 57 K HN 0.633 nan 8.250 nan 0.000 0.484 58 R N 2.411 122.976 120.500 0.108 0.000 3.776 58 R HA -0.235 4.098 4.340 -0.012 0.000 0.312 58 R C 0.708 177.051 176.300 0.071 0.000 1.181 58 R CA 0.629 56.758 56.100 0.049 0.000 0.836 58 R CB -2.207 28.083 30.300 -0.017 0.000 1.324 58 R HN 0.750 nan 8.270 nan 0.000 0.501 59 F N 1.887 121.886 119.950 0.081 0.000 2.063 59 F HA -0.156 4.365 4.527 -0.011 0.000 0.298 59 F C -0.739 174.885 175.800 -0.293 0.000 1.109 59 F CA 2.070 60.060 58.000 -0.017 0.000 1.212 59 F CB -0.783 38.280 39.000 0.105 0.000 0.973 59 F HN 0.032 nan 8.300 nan 0.000 0.480 60 P HA -0.143 nan 4.420 nan 0.000 0.215 60 P C 1.297 177.989 177.300 -1.014 0.000 1.157 60 P CA 2.148 64.457 63.100 -1.319 0.000 0.863 60 P CB -0.078 31.195 31.700 -0.712 0.000 0.787 61 E N -0.892 118.993 120.200 -0.524 0.000 2.085 61 E HA -0.151 4.191 4.350 -0.012 0.000 0.194 61 E C 1.972 178.364 176.600 -0.346 0.000 0.994 61 E CA 1.798 57.974 56.400 -0.373 0.000 0.801 61 E CB -1.271 28.305 29.700 -0.207 0.000 0.743 61 E HN 0.216 nan 8.360 nan 0.000 0.453 62 T N 0.244 114.596 114.554 -0.335 0.000 2.708 62 T HA -0.131 4.211 4.350 -0.012 0.000 0.266 62 T C 2.020 176.527 174.700 -0.322 0.000 1.037 62 T CA 1.214 63.161 62.100 -0.256 0.000 1.146 62 T CB -0.281 68.494 68.868 -0.156 0.000 0.865 62 T HN -0.025 nan 8.240 nan 0.000 0.435 63 V N 1.260 120.825 119.914 -0.582 0.000 2.295 63 V HA -0.096 4.017 4.120 -0.012 0.000 0.246 63 V C 2.396 178.322 176.094 -0.280 0.000 1.049 63 V CA 1.290 63.291 62.300 -0.499 0.000 1.024 63 V CB -0.607 30.726 31.823 -0.816 0.000 0.648 63 V HN 0.306 nan 8.190 nan 0.000 0.447 64 L N 0.684 121.674 121.223 -0.388 0.000 2.017 64 L HA -0.098 4.234 4.340 -0.012 0.000 0.208 64 L C 2.462 179.272 176.870 -0.100 0.000 1.073 64 L CA 2.368 57.081 54.840 -0.211 0.000 0.745 64 L CB -0.880 41.005 42.059 -0.290 0.000 0.894 64 L HN 0.242 nan 8.230 nan 0.000 0.432 65 A N -0.706 122.045 122.820 -0.115 0.000 1.933 65 A HA -0.216 4.096 4.320 -0.012 0.000 0.218 65 A C 2.412 180.026 177.584 0.051 0.000 1.175 65 A CA 1.714 53.730 52.037 -0.035 0.000 0.628 65 A CB -0.536 18.436 19.000 -0.047 0.000 0.814 65 A HN 0.485 nan 8.150 nan 0.000 0.444 66 R N -1.391 119.152 120.500 0.072 0.000 2.092 66 R HA -0.131 4.202 4.340 -0.012 0.000 0.231 66 R C 2.333 178.812 176.300 0.299 0.000 1.119 66 R CA 1.329 57.591 56.100 0.270 0.000 0.970 66 R CB -0.772 29.647 30.300 0.200 0.000 0.864 66 R HN 0.667 nan 8.270 nan 0.000 0.440 67 c N 0.193 118.882 118.600 0.148 0.000 2.453 67 c HA -0.045 4.518 4.570 -0.012 0.000 0.277 67 c C 2.604 176.765 174.090 0.118 0.000 1.262 67 c CA 0.562 56.966 56.329 0.125 0.000 1.718 67 c CB -0.694 41.864 42.510 0.079 0.000 2.031 67 c HN 0.274 nan 8.230 nan 0.000 0.480 68 V N 1.271 121.233 119.914 0.080 0.000 2.287 68 V HA -0.244 3.869 4.120 -0.012 0.000 0.248 68 V C 2.628 178.764 176.094 0.071 0.000 1.053 68 V CA 2.467 64.803 62.300 0.059 0.000 1.027 68 V CB -0.846 30.995 31.823 0.030 0.000 0.646 68 V HN 0.599 nan 8.190 nan 0.000 0.447 69 K N -1.063 119.397 120.400 0.100 0.000 2.026 69 K HA -0.250 4.063 4.320 -0.012 0.000 0.208 69 K C 2.257 178.878 176.600 0.034 0.000 1.048 69 K CA 2.035 58.375 56.287 0.089 0.000 0.929 69 K CB -0.367 32.233 32.500 0.166 0.000 0.713 69 K HN 0.513 nan 8.250 nan 0.000 0.439 70 Y N 1.630 121.858 120.300 -0.119 0.000 2.128 70 Y HA -0.266 4.277 4.550 -0.012 0.000 0.284 70 Y C 2.411 178.282 175.900 -0.049 0.000 1.154 70 Y CA 2.508 60.448 58.100 -0.266 0.000 1.149 70 Y CB -0.497 37.711 38.460 -0.421 0.000 0.976 70 Y HN 0.291 nan 8.280 nan 0.000 0.505 71 T N -2.714 111.912 114.554 0.119 0.000 2.995 71 T HA -0.098 4.244 4.350 -0.012 0.000 0.269 71 T C 1.509 176.205 174.700 -0.006 0.000 1.091 71 T CA 1.265 63.407 62.100 0.070 0.000 1.128 71 T CB -0.323 68.584 68.868 0.066 0.000 0.891 71 T HN 0.479 nan 8.240 nan 0.000 0.492 72 E N 1.073 121.260 120.200 -0.022 0.000 2.051 72 E HA -0.009 4.333 4.350 -0.012 0.000 0.192 72 E C 2.038 178.576 176.600 -0.103 0.000 0.991 72 E CA 1.279 57.652 56.400 -0.045 0.000 0.799 72 E CB -0.292 29.391 29.700 -0.027 0.000 0.748 72 E HN 0.524 nan 8.360 nan 0.000 0.449 73 I N -0.055 120.413 120.570 -0.171 0.000 2.546 73 I HA -0.149 4.014 4.170 -0.012 0.000 0.255 73 I C 0.335 176.160 176.117 -0.487 0.000 1.163 73 I CA 0.816 61.931 61.300 -0.309 0.000 1.457 73 I CB 0.041 37.830 38.000 -0.351 0.000 1.092 73 I HN 0.028 nan 8.210 nan 0.000 0.434 74 H N -0.169 118.686 119.070 -0.358 0.000 2.645 74 H HA 0.219 4.768 4.556 -0.012 0.000 0.257 74 H C -1.933 173.329 175.328 -0.109 0.000 1.269 74 H CA -1.702 54.181 56.048 -0.274 0.000 1.409 74 H CB 0.629 30.113 29.762 -0.464 0.000 1.434 74 H HN -0.117 nan 8.280 nan 0.000 0.505 75 P HA -0.205 nan 4.420 nan 0.000 0.221 75 P C 1.449 178.804 177.300 0.092 0.000 1.145 75 P CA 0.990 64.112 63.100 0.037 0.000 0.795 75 P CB 0.445 32.153 31.700 0.013 0.000 0.775 76 E N -1.097 119.180 120.200 0.128 0.000 2.516 76 E HA -0.081 4.262 4.350 -0.012 0.000 0.199 76 E C 0.959 177.705 176.600 0.243 0.000 1.069 76 E CA 0.888 57.384 56.400 0.160 0.000 0.876 76 E CB -0.592 29.196 29.700 0.146 0.000 0.843 76 E HN 0.253 nan 8.360 nan 0.000 0.530 77 M N 0.472 120.189 119.600 0.195 0.000 2.576 77 M HA 0.256 4.729 4.480 -0.012 0.000 0.322 77 M C 1.043 177.283 176.300 -0.100 0.000 1.184 77 M CA -0.063 55.302 55.300 0.108 0.000 0.967 77 M CB 0.123 32.831 32.600 0.180 0.000 1.372 77 M HN 0.012 nan 8.290 nan 0.000 0.509 78 R N 0.061 120.583 120.500 0.036 0.000 2.307 78 R HA -0.038 4.294 4.340 -0.012 0.000 0.199 78 R C 1.789 178.077 176.300 -0.020 0.000 1.000 78 R CA 0.666 56.768 56.100 0.003 0.000 1.023 78 R CB -0.081 30.249 30.300 0.050 0.000 0.908 78 R HN 0.516 nan 8.270 nan 0.000 0.473 79 H N -1.580 117.520 119.070 0.051 0.000 2.556 79 H HA 0.085 4.634 4.556 -0.012 0.000 0.268 79 H C 0.273 175.628 175.328 0.045 0.000 0.996 79 H CA 0.063 56.136 56.048 0.041 0.000 1.157 79 H CB -0.358 29.426 29.762 0.036 0.000 1.355 79 H HN -0.116 nan 8.280 nan 0.000 0.597 80 V N 2.524 122.178 119.914 -0.433 0.000 2.583 80 V HA -0.002 4.110 4.120 -0.012 0.000 0.287 80 V C 0.408 176.463 176.094 -0.065 0.000 1.051 80 V CA -0.290 61.869 62.300 -0.236 0.000 1.010 80 V CB 1.664 33.335 31.823 -0.253 0.000 0.988 80 V HN 0.338 nan 8.190 nan 0.000 0.478 81 D N 3.394 123.788 120.400 -0.009 0.000 2.373 81 D HA 0.171 4.803 4.640 -0.012 0.000 0.227 81 D C 0.715 177.036 176.300 0.035 0.000 1.091 81 D CA -0.327 53.685 54.000 0.019 0.000 0.840 81 D CB 1.562 42.382 40.800 0.032 0.000 1.060 81 D HN 0.569 nan 8.370 nan 0.000 0.502 82 c N 2.872 121.496 118.600 0.039 0.000 2.435 82 c HA -0.112 4.451 4.570 -0.012 0.000 0.279 82 c C 2.394 176.547 174.090 0.105 0.000 1.321 82 c CA 0.431 56.798 56.329 0.063 0.000 1.752 82 c CB -0.586 41.953 42.510 0.049 0.000 1.959 82 c HN 0.689 nan 8.230 nan 0.000 0.500 83 Q N 1.456 121.311 119.800 0.091 0.000 2.084 83 Q HA -0.128 4.204 4.340 -0.012 0.000 0.202 83 Q C 2.241 178.322 176.000 0.136 0.000 0.978 83 Q CA 2.226 58.109 55.803 0.133 0.000 0.844 83 Q CB -0.413 28.380 28.738 0.091 0.000 0.898 83 Q HN 0.591 nan 8.270 nan 0.000 0.426 84 S N -0.859 114.891 115.700 0.084 0.000 2.382 84 S HA -0.119 4.343 4.470 -0.012 0.000 0.228 84 S C 1.896 176.534 174.600 0.063 0.000 1.027 84 S CA 1.173 59.407 58.200 0.057 0.000 0.991 84 S CB -0.357 62.868 63.200 0.041 0.000 0.823 84 S HN 0.261 nan 8.310 nan 0.000 0.469 85 V N 1.336 121.307 119.914 0.095 0.000 2.295 85 V HA -0.178 3.934 4.120 -0.012 0.000 0.246 85 V C 1.950 178.157 176.094 0.188 0.000 1.049 85 V CA 1.649 64.020 62.300 0.119 0.000 1.024 85 V CB -0.670 31.225 31.823 0.118 0.000 0.648 85 V HN 0.753 nan 8.190 nan 0.000 0.447 86 W N 1.237 122.562 121.300 0.042 0.000 2.358 86 W HA -0.198 4.455 4.660 -0.012 0.000 0.303 86 W C 1.996 178.538 176.519 0.038 0.000 1.208 86 W CA 1.794 59.147 57.345 0.014 0.000 1.274 86 W CB -0.226 29.189 29.460 -0.074 0.000 1.138 86 W HN 0.349 nan 8.180 nan 0.000 0.515 87 D N 0.917 121.187 120.400 -0.217 0.000 2.123 87 D HA -0.163 4.469 4.640 -0.012 0.000 0.196 87 D C 2.393 178.532 176.300 -0.268 0.000 0.992 87 D CA 2.095 55.907 54.000 -0.314 0.000 0.833 87 D CB -0.824 39.909 40.800 -0.112 0.000 0.954 87 D HN 0.213 nan 8.370 nan 0.000 0.455 88 A N 0.244 122.993 122.820 -0.118 0.000 1.930 88 A HA -0.158 4.154 4.320 -0.012 0.000 0.217 88 A C 2.023 179.593 177.584 -0.023 0.000 1.175 88 A CA 0.767 52.765 52.037 -0.065 0.000 0.627 88 A CB -0.725 18.275 19.000 -0.001 0.000 0.815 88 A HN 0.174 nan 8.150 nan 0.000 0.443 89 F N 0.578 120.402 119.950 -0.210 0.000 2.113 89 F HA -0.028 4.491 4.527 -0.013 0.000 0.297 89 F C 2.098 177.749 175.800 -0.249 0.000 1.103 89 F CA 1.683 59.617 58.000 -0.110 0.000 1.248 89 F CB -0.584 38.345 39.000 -0.117 0.000 0.999 89 F HN 0.187 nan 8.300 nan 0.000 0.475 90 K N -0.280 119.769 120.400 -0.584 0.000 2.063 90 K HA -0.148 4.165 4.320 -0.012 0.000 0.208 90 K C 2.266 178.446 176.600 -0.699 0.000 1.048 90 K CA 1.435 57.146 56.287 -0.960 0.000 0.928 90 K CB -0.856 30.947 32.500 -1.162 0.000 0.713 90 K HN 0.399 nan 8.250 nan 0.000 0.442 91 G N -0.030 108.520 108.800 -0.417 0.000 2.470 91 G HA2 -0.218 3.735 3.960 -0.012 0.000 0.220 91 G HA3 -0.218 3.735 3.960 -0.012 0.000 0.220 91 G C 1.435 176.196 174.900 -0.232 0.000 1.121 91 G CA 0.809 45.735 45.100 -0.291 0.000 0.766 91 G HN 0.408 nan 8.290 nan 0.000 0.553 92 A N 0.476 123.183 122.820 -0.188 0.000 2.015 92 A HA 0.213 4.526 4.320 -0.012 0.000 0.219 92 A C 1.921 179.432 177.584 -0.121 0.000 1.163 92 A CA 1.603 53.483 52.037 -0.263 0.000 0.646 92 A CB -0.327 18.309 19.000 -0.608 0.000 0.806 92 A HN 0.862 nan 8.150 nan 0.000 0.448 93 F N -3.210 116.680 119.950 -0.100 0.000 2.876 93 F HA 0.490 5.009 4.527 -0.013 0.000 0.344 93 F C 0.063 175.870 175.800 0.013 0.000 1.029 93 F CA -1.190 56.811 58.000 0.001 0.000 1.154 93 F CB 0.245 39.348 39.000 0.172 0.000 1.040 93 F HN -0.181 nan 8.300 nan 0.000 0.576 94 I N 2.384 122.569 120.570 -0.641 0.000 2.634 94 I HA 0.104 4.267 4.170 -0.012 0.000 0.284 94 I C 1.232 177.247 176.117 -0.169 0.000 1.124 94 I CA 0.607 61.655 61.300 -0.420 0.000 1.417 94 I CB 0.562 38.271 38.000 -0.485 0.000 1.396 94 I HN 0.554 nan 8.210 nan 0.000 0.571 95 S N 2.337 117.983 115.700 -0.089 0.000 2.691 95 S HA -0.183 4.279 4.470 -0.012 0.000 0.262 95 S C 0.415 175.019 174.600 0.006 0.000 1.284 95 S CA 0.978 59.133 58.200 -0.075 0.000 1.372 95 S CB -1.006 62.131 63.200 -0.105 0.000 1.693 95 S HN 0.709 nan 8.310 nan 0.000 0.647 96 K N 1.198 121.650 120.400 0.087 0.000 2.118 96 K HA 0.382 4.694 4.320 -0.012 0.000 0.254 96 K C 0.015 176.789 176.600 0.290 0.000 0.961 96 K CA -0.786 55.623 56.287 0.203 0.000 0.876 96 K CB 0.622 33.209 32.500 0.145 0.000 1.077 96 K HN 0.262 nan 8.250 nan 0.000 0.440 97 H N 4.307 123.557 119.070 0.300 0.000 2.886 97 H HA 0.035 4.585 4.556 -0.010 0.000 0.329 97 H C -1.833 173.565 175.328 0.117 0.000 1.044 97 H CA -1.399 54.800 56.048 0.250 0.000 1.456 97 H CB 1.164 30.979 29.762 0.089 0.000 1.464 97 H HN 0.346 nan 8.280 nan 0.000 0.573 98 P HA 0.012 nan 4.420 nan 0.000 0.249 98 P C 0.545 177.781 177.300 -0.106 0.000 1.241 98 P CA 0.314 63.362 63.100 -0.086 0.000 0.781 98 P CB -0.178 31.336 31.700 -0.310 0.000 1.088 99 c N -0.715 118.003 118.600 0.196 0.000 2.906 99 c HA 0.257 4.820 4.570 -0.012 0.000 0.274 99 c C 1.063 175.168 174.090 0.026 0.000 1.257 99 c CA 0.034 56.386 56.329 0.039 0.000 1.695 99 c CB -0.922 41.615 42.510 0.045 0.000 1.958 99 c HN 0.191 nan 8.230 nan 0.000 0.619 100 D N 0.721 121.177 120.400 0.094 0.000 2.623 100 D HA 0.229 4.862 4.640 -0.012 0.000 0.252 100 D C 0.252 176.590 176.300 0.064 0.000 1.294 100 D CA 0.046 54.069 54.000 0.038 0.000 0.824 100 D CB 0.288 41.106 40.800 0.030 0.000 1.070 100 D HN 0.240 nan 8.370 nan 0.000 0.487 101 I N 1.749 122.366 120.570 0.078 0.000 2.638 101 I HA 0.143 4.305 4.170 -0.012 0.000 0.286 101 I C 1.247 177.427 176.117 0.106 0.000 1.088 101 I CA 0.113 61.476 61.300 0.104 0.000 1.397 101 I CB 0.732 38.825 38.000 0.154 0.000 1.414 101 I HN -0.075 nan 8.210 nan 0.000 0.566 102 T N 0.909 115.526 114.554 0.105 0.000 2.906 102 T HA 0.401 4.744 4.350 -0.012 0.000 0.295 102 T C 0.693 175.487 174.700 0.157 0.000 1.075 102 T CA -0.789 61.371 62.100 0.101 0.000 1.005 102 T CB 2.069 70.972 68.868 0.058 0.000 1.136 102 T HN 0.564 nan 8.240 nan 0.000 0.498 103 E N 0.520 120.805 120.200 0.142 0.000 2.204 103 E HA -0.162 4.181 4.350 -0.012 0.000 0.195 103 E C 1.531 178.214 176.600 0.138 0.000 0.990 103 E CA 1.202 57.700 56.400 0.165 0.000 0.821 103 E CB 0.017 29.770 29.700 0.089 0.000 0.750 103 E HN 0.771 nan 8.360 nan 0.000 0.477 104 E N 0.989 121.239 120.200 0.082 0.000 2.150 104 E HA -0.155 4.188 4.350 -0.012 0.000 0.193 104 E C 1.539 178.157 176.600 0.030 0.000 0.985 104 E CA 0.740 57.169 56.400 0.048 0.000 0.814 104 E CB 0.044 29.761 29.700 0.029 0.000 0.752 104 E HN 0.194 nan 8.360 nan 0.000 0.466 105 D N -0.004 120.403 120.400 0.012 0.000 2.182 105 D HA -0.155 4.478 4.640 -0.012 0.000 0.201 105 D C 1.039 177.235 176.300 -0.173 0.000 0.986 105 D CA 1.169 55.110 54.000 -0.098 0.000 0.847 105 D CB -0.048 40.652 40.800 -0.166 0.000 0.942 105 D HN 0.329 nan 8.370 nan 0.000 0.467 106 Y N 0.443 120.772 120.300 0.049 0.000 2.457 106 Y HA 0.064 4.606 4.550 -0.013 0.000 0.263 106 Y C 2.246 178.136 175.900 -0.017 0.000 1.164 106 Y CA -0.175 57.941 58.100 0.027 0.000 1.274 106 Y CB 0.451 38.922 38.460 0.019 0.000 1.097 106 Y HN -0.191 nan 8.280 nan 0.000 0.523 107 Q N 0.478 120.341 119.800 0.105 0.000 2.096 107 Q HA -0.141 4.192 4.340 -0.012 0.000 0.204 107 Q C -0.660 175.362 176.000 0.037 0.000 0.982 107 Q CA 1.609 57.445 55.803 0.056 0.000 0.850 107 Q CB -1.499 27.261 28.738 0.036 0.000 0.901 107 Q HN 0.391 nan 8.270 nan 0.000 0.422 108 P HA -0.151 nan 4.420 nan 0.000 0.215 108 P C 1.539 178.853 177.300 0.024 0.000 1.153 108 P CA 0.855 63.963 63.100 0.013 0.000 0.853 108 P CB -0.125 31.571 31.700 -0.007 0.000 0.788 109 L N -1.720 119.528 121.223 0.042 0.000 2.056 109 L HA -0.095 4.238 4.340 -0.012 0.000 0.207 109 L C 2.102 178.981 176.870 0.014 0.000 1.078 109 L CA 2.022 56.884 54.840 0.036 0.000 0.749 109 L CB -1.176 40.918 42.059 0.058 0.000 0.901 109 L HN -0.121 nan 8.230 nan 0.000 0.433 110 M N -0.638 118.972 119.600 0.016 0.000 2.159 110 M HA -0.190 4.283 4.480 -0.012 0.000 0.263 110 M C 2.200 178.500 176.300 0.001 0.000 1.063 110 M CA 1.512 56.801 55.300 -0.019 0.000 1.110 110 M CB -1.034 31.554 32.600 -0.020 0.000 1.374 110 M HN 0.275 nan 8.290 nan 0.000 0.411 111 K N 0.240 120.649 120.400 0.015 0.000 2.026 111 K HA -0.090 4.223 4.320 -0.012 0.000 0.208 111 K C 2.089 178.710 176.600 0.035 0.000 1.048 111 K CA 1.111 57.411 56.287 0.022 0.000 0.929 111 K CB -0.337 32.175 32.500 0.020 0.000 0.713 111 K HN 0.305 nan 8.250 nan 0.000 0.439 112 L N -0.086 121.157 121.223 0.034 0.000 2.079 112 L HA -0.129 4.203 4.340 -0.012 0.000 0.210 112 L C 2.112 179.011 176.870 0.048 0.000 1.081 112 L CA 1.316 56.184 54.840 0.047 0.000 0.752 112 L CB -0.491 41.591 42.059 0.038 0.000 0.896 112 L HN 0.307 nan 8.230 nan 0.000 0.433 113 G N -1.018 107.796 108.800 0.023 0.000 3.383 113 G HA2 0.020 3.973 3.960 -0.012 0.000 0.251 113 G HA3 0.020 3.973 3.960 -0.012 0.000 0.251 113 G C 0.403 175.318 174.900 0.024 0.000 1.203 113 G CA -0.238 44.866 45.100 0.007 0.000 0.852 113 G HN 0.124 nan 8.290 nan 0.000 0.531 114 T N 0.856 115.440 114.554 0.050 0.000 2.800 114 T HA 0.135 4.478 4.350 -0.012 0.000 0.283 114 T C -0.016 174.735 174.700 0.085 0.000 0.999 114 T CA 0.924 63.058 62.100 0.056 0.000 1.176 114 T CB 0.595 69.496 68.868 0.054 0.000 0.973 114 T HN 0.510 nan 8.240 nan 0.000 0.519 115 Q N 2.261 122.098 119.800 0.061 0.000 2.284 115 Q HA 0.371 4.703 4.340 -0.012 0.000 0.269 115 Q C -1.474 174.545 176.000 0.031 0.000 1.026 115 Q CA -0.661 55.182 55.803 0.068 0.000 0.831 115 Q CB 1.659 30.438 28.738 0.068 0.000 1.322 115 Q HN 0.561 nan 8.270 nan 0.000 0.419 116 T N 3.003 117.561 114.554 0.006 0.000 2.758 116 T HA 0.485 4.827 4.350 -0.012 0.000 0.285 116 T C -0.384 174.256 174.700 -0.100 0.000 0.981 116 T CA -0.515 61.565 62.100 -0.033 0.000 0.965 116 T CB 0.907 69.758 68.868 -0.029 0.000 0.927 116 T HN 0.462 nan 8.240 nan 0.000 0.448 117 V N 1.959 121.771 119.914 -0.169 0.000 2.630 117 V HA 0.732 4.844 4.120 -0.012 0.000 0.305 117 V C -2.712 173.239 176.094 -0.238 0.000 1.046 117 V CA -3.017 59.053 62.300 -0.382 0.000 0.934 117 V CB 0.870 32.290 31.823 -0.672 0.000 1.003 117 V HN 0.515 nan 8.190 nan 0.000 0.451 118 P HA 0.135 nan 4.420 nan 0.000 0.263 118 P C 1.126 178.383 177.300 -0.072 0.000 1.195 118 P CA 0.067 63.120 63.100 -0.079 0.000 0.762 118 P CB 0.293 31.988 31.700 -0.008 0.000 0.799 119 c N 1.810 120.369 118.600 -0.068 0.000 2.422 119 c HA -0.111 4.452 4.570 -0.012 0.000 0.279 119 c C 1.779 175.835 174.090 -0.056 0.000 1.305 119 c CA 0.765 57.044 56.329 -0.084 0.000 1.757 119 c CB -1.702 40.763 42.510 -0.075 0.000 1.962 119 c HN 0.587 nan 8.230 nan 0.000 0.499 120 N N 0.501 119.194 118.700 -0.011 0.000 2.515 120 N HA -0.035 4.698 4.740 -0.012 0.000 0.191 120 N C 0.826 176.384 175.510 0.081 0.000 1.182 120 N CA 0.565 53.628 53.050 0.022 0.000 0.879 120 N CB -0.496 38.012 38.487 0.035 0.000 0.984 120 N HN 0.516 nan 8.380 nan 0.000 0.453 121 K N 0.594 121.049 120.400 0.092 0.000 2.514 121 K HA 0.338 4.651 4.320 -0.012 0.000 0.207 121 K C -0.032 176.709 176.600 0.234 0.000 1.035 121 K CA -0.340 56.062 56.287 0.191 0.000 1.113 121 K CB 0.833 33.480 32.500 0.245 0.000 0.846 121 K HN 0.253 nan 8.250 nan 0.000 0.491 122 I N 1.813 122.455 120.570 0.120 0.000 2.365 122 I HA 0.118 4.280 4.170 -0.012 0.000 0.291 122 I C -0.400 175.804 176.117 0.144 0.000 1.004 122 I CA -0.932 60.417 61.300 0.083 0.000 1.311 122 I CB 0.940 38.804 38.000 -0.226 0.000 1.401 122 I HN -0.185 nan 8.210 nan 0.000 0.491 123 L N 8.443 129.827 121.223 0.268 0.000 2.295 123 L HA 0.477 4.810 4.340 -0.012 0.000 0.281 123 L C -0.513 176.537 176.870 0.301 0.000 1.018 123 L CA -0.090 54.875 54.840 0.209 0.000 0.841 123 L CB 0.718 42.933 42.059 0.260 0.000 1.218 123 L HN 0.421 nan 8.230 nan 0.000 0.424 124 L N 4.759 126.059 121.223 0.129 0.000 2.439 124 L HA 0.582 4.915 4.340 -0.012 0.000 0.259 124 L C -0.650 176.231 176.870 0.019 0.000 1.129 124 L CA -0.578 54.304 54.840 0.070 0.000 0.803 124 L CB 1.159 43.190 42.059 -0.046 0.000 1.161 124 L HN 0.674 nan 8.230 nan 0.000 0.462 125 W N 0.263 121.462 121.300 -0.168 0.000 3.363 125 W HA 0.549 5.202 4.660 -0.011 0.000 0.306 125 W C -1.834 174.551 176.519 -0.223 0.000 1.253 125 W CA -0.798 56.407 57.345 -0.234 0.000 1.195 125 W CB 1.356 30.726 29.460 -0.150 0.000 1.366 125 W HN 0.379 nan 8.180 nan 0.000 0.551 126 S N 2.416 118.085 115.700 -0.051 0.000 2.647 126 S HA 0.522 4.985 4.470 -0.012 0.000 0.300 126 S C 0.560 175.276 174.600 0.193 0.000 1.129 126 S CA -0.314 57.847 58.200 -0.065 0.000 1.029 126 S CB 0.752 63.922 63.200 -0.049 0.000 1.007 126 S HN 0.580 nan 8.310 nan 0.000 0.484 127 R N 1.297 121.970 120.500 0.287 0.000 3.892 127 R HA -0.173 4.160 4.340 -0.012 0.000 0.441 127 R C -0.304 176.094 176.300 0.162 0.000 1.052 127 R CA 1.114 57.335 56.100 0.202 0.000 1.190 127 R CB -1.972 28.383 30.300 0.091 0.000 1.808 127 R HN 0.693 nan 8.270 nan 0.000 0.538 128 I N 0.256 120.942 120.570 0.193 0.000 2.900 128 I HA 0.157 4.320 4.170 -0.012 0.000 0.331 128 I C 1.303 177.174 176.117 -0.410 0.000 1.427 128 I CA -0.214 61.059 61.300 -0.046 0.000 0.836 128 I CB 0.301 38.304 38.000 0.005 0.000 2.115 128 I HN 0.022 nan 8.210 nan 0.000 0.578 129 K N 0.770 120.793 120.400 -0.629 0.000 2.032 129 K HA -0.169 4.143 4.320 -0.012 0.000 0.209 129 K C 1.113 177.160 176.600 -0.922 0.000 1.048 129 K CA 2.138 57.630 56.287 -1.327 0.000 0.927 129 K CB 0.137 32.160 32.500 -0.794 0.000 0.712 129 K HN 0.468 nan 8.250 nan 0.000 0.441 130 D N 1.028 121.170 120.400 -0.431 0.000 2.092 130 D HA -0.207 4.426 4.640 -0.012 0.000 0.193 130 D C 1.905 178.100 176.300 -0.175 0.000 0.994 130 D CA 0.861 54.722 54.000 -0.231 0.000 0.828 130 D CB -0.259 40.477 40.800 -0.106 0.000 0.963 130 D HN 0.199 nan 8.370 nan 0.000 0.450 131 L N 0.587 121.725 121.223 -0.141 0.000 2.083 131 L HA -0.158 4.175 4.340 -0.012 0.000 0.209 131 L C 2.215 179.093 176.870 0.014 0.000 1.083 131 L CA 1.243 56.079 54.840 -0.007 0.000 0.752 131 L CB -0.338 41.753 42.059 0.052 0.000 0.899 131 L HN -0.052 nan 8.230 nan 0.000 0.433 132 A N -1.013 121.680 122.820 -0.211 0.000 1.898 132 A HA -0.245 4.067 4.320 -0.012 0.000 0.216 132 A C 1.894 179.507 177.584 0.048 0.000 1.181 132 A CA 1.515 53.464 52.037 -0.148 0.000 0.620 132 A CB -0.831 17.865 19.000 -0.507 0.000 0.819 132 A HN 0.603 nan 8.150 nan 0.000 0.442 133 H N -0.976 118.018 119.070 -0.128 0.000 2.363 133 H HA -0.073 4.475 4.556 -0.012 0.000 0.301 133 H C 2.333 177.664 175.328 0.006 0.000 1.074 133 H CA 1.168 57.191 56.048 -0.042 0.000 1.354 133 H CB 0.028 29.734 29.762 -0.092 0.000 1.397 133 H HN 0.581 nan 8.280 nan 0.000 0.516 134 Q N 0.069 119.949 119.800 0.134 0.000 2.170 134 Q HA -0.169 4.164 4.340 -0.012 0.000 0.203 134 Q C 1.872 177.918 176.000 0.076 0.000 0.976 134 Q CA 1.331 57.181 55.803 0.078 0.000 0.858 134 Q CB -0.079 28.695 28.738 0.060 0.000 0.907 134 Q HN 0.426 nan 8.270 nan 0.000 0.433 135 F N 1.313 121.278 119.950 0.026 0.000 2.084 135 F HA -0.205 4.315 4.527 -0.012 0.000 0.296 135 F C 2.535 178.350 175.800 0.025 0.000 1.111 135 F CA 1.823 59.839 58.000 0.027 0.000 1.224 135 F CB -0.423 38.668 39.000 0.151 0.000 0.991 135 F HN 0.053 nan 8.300 nan 0.000 0.471 136 T N -2.013 112.603 114.554 0.103 0.000 3.072 136 T HA -0.115 4.228 4.350 -0.012 0.000 0.266 136 T C 1.694 176.324 174.700 -0.117 0.000 1.127 136 T CA 0.712 62.788 62.100 -0.039 0.000 1.107 136 T CB -0.304 68.622 68.868 0.097 0.000 0.910 136 T HN 0.294 nan 8.240 nan 0.000 0.513 137 Q N 0.610 120.362 119.800 -0.080 0.000 2.172 137 Q HA 0.055 4.388 4.340 -0.012 0.000 0.200 137 Q C 2.510 178.421 176.000 -0.147 0.000 0.964 137 Q CA 0.982 56.732 55.803 -0.089 0.000 0.855 137 Q CB -0.348 28.364 28.738 -0.043 0.000 0.918 137 Q HN 0.565 nan 8.270 nan 0.000 0.444 138 V N 0.012 119.794 119.914 -0.219 0.000 2.426 138 V HA -0.098 4.015 4.120 -0.012 0.000 0.242 138 V C 1.135 177.044 176.094 -0.308 0.000 1.036 138 V CA 0.837 62.982 62.300 -0.258 0.000 1.044 138 V CB -0.093 31.538 31.823 -0.319 0.000 0.688 138 V HN 0.207 nan 8.190 nan 0.000 0.462 139 Q N 0.612 120.135 119.800 -0.461 0.000 2.655 139 Q HA 0.240 4.573 4.340 -0.012 0.000 0.228 139 Q C 0.917 176.769 176.000 -0.247 0.000 1.186 139 Q CA 0.015 55.566 55.803 -0.421 0.000 1.004 139 Q CB 0.274 28.532 28.738 -0.801 0.000 1.242 139 Q HN 0.140 nan 8.270 nan 0.000 0.558 140 R N 1.532 121.931 120.500 -0.169 0.000 2.339 140 R HA -0.047 4.286 4.340 -0.012 0.000 0.199 140 R C 0.189 176.439 176.300 -0.083 0.000 1.018 140 R CA 0.371 56.384 56.100 -0.144 0.000 1.036 140 R CB 0.395 30.623 30.300 -0.120 0.000 0.899 140 R HN 0.628 nan 8.270 nan 0.000 0.473 141 D N -0.067 120.322 120.400 -0.019 0.000 2.194 141 D HA 0.020 4.653 4.640 -0.012 0.000 0.204 141 D C 0.455 176.894 176.300 0.232 0.000 0.964 141 D CA 0.777 54.843 54.000 0.110 0.000 0.846 141 D CB 0.359 41.213 40.800 0.091 0.000 0.962 141 D HN 0.089 nan 8.370 nan 0.000 0.490 142 M N -0.375 119.317 119.600 0.153 0.000 2.478 142 M HA 0.324 4.797 4.480 -0.012 0.000 0.327 142 M C -0.863 175.559 176.300 0.203 0.000 1.187 142 M CA -0.535 54.946 55.300 0.301 0.000 1.022 142 M CB 1.961 34.774 32.600 0.356 0.000 1.629 142 M HN -0.273 nan 8.290 nan 0.000 0.461 143 F N 0.430 120.557 119.950 0.295 0.000 2.477 143 F HA 0.357 4.877 4.527 -0.013 0.000 0.335 143 F C 0.723 176.822 175.800 0.498 0.000 1.130 143 F CA -0.674 57.552 58.000 0.377 0.000 0.948 143 F CB 1.869 41.110 39.000 0.401 0.000 1.154 143 F HN 0.529 nan 8.300 nan 0.000 0.439 144 T N 0.249 115.137 114.554 0.558 0.000 2.810 144 T HA 0.225 4.568 4.350 -0.012 0.000 0.277 144 T C 1.026 175.945 174.700 0.365 0.000 0.973 144 T CA -0.698 61.767 62.100 0.609 0.000 0.949 144 T CB 1.022 70.288 68.868 0.663 0.000 1.075 144 T HN 0.536 nan 8.240 nan 0.000 0.537 145 L N 0.637 121.884 121.223 0.040 0.000 2.079 145 L HA 0.004 4.337 4.340 -0.012 0.000 0.210 145 L C 2.276 179.172 176.870 0.044 0.000 1.081 145 L CA 1.916 56.496 54.840 -0.434 0.000 0.752 145 L CB -1.145 40.718 42.059 -0.327 0.000 0.896 145 L HN 0.783 nan 8.230 nan 0.000 0.433 146 E N -0.473 119.908 120.200 0.302 0.000 2.478 146 E HA -0.105 4.238 4.350 -0.012 0.000 0.198 146 E C 1.245 178.012 176.600 0.278 0.000 1.046 146 E CA 0.719 57.301 56.400 0.304 0.000 0.870 146 E CB -0.198 29.647 29.700 0.242 0.000 0.818 146 E HN 0.532 nan 8.360 nan 0.000 0.527 147 D N -0.036 120.536 120.400 0.287 0.000 2.349 147 D HA -0.010 4.623 4.640 -0.012 0.000 0.214 147 D C 0.417 176.987 176.300 0.449 0.000 1.063 147 D CA 0.399 54.592 54.000 0.323 0.000 0.847 147 D CB 0.256 41.136 40.800 0.135 0.000 0.933 147 D HN 0.206 nan 8.370 nan 0.000 0.513 148 T N -1.334 113.401 114.554 0.301 0.000 2.899 148 T HA 0.190 4.532 4.350 -0.012 0.000 0.284 148 T C 1.365 175.889 174.700 -0.293 0.000 1.004 148 T CA -0.779 61.398 62.100 0.128 0.000 1.043 148 T CB 2.039 70.936 68.868 0.049 0.000 1.013 148 T HN -0.177 nan 8.240 nan 0.000 0.518 149 L N 1.801 122.608 121.223 -0.694 0.000 2.013 149 L HA -0.018 4.314 4.340 -0.012 0.000 0.212 149 L C 2.245 178.896 176.870 -0.366 0.000 1.073 149 L CA 1.717 55.908 54.840 -1.082 0.000 0.753 149 L CB -0.998 40.656 42.059 -0.674 0.000 0.890 149 L HN 0.826 nan 8.230 nan 0.000 0.432 150 L N -1.041 120.085 121.223 -0.161 0.000 2.109 150 L HA -0.039 4.293 4.340 -0.012 0.000 0.207 150 L C 2.515 179.468 176.870 0.138 0.000 1.086 150 L CA 0.999 55.838 54.840 -0.002 0.000 0.760 150 L CB -1.285 40.745 42.059 -0.048 0.000 0.910 150 L HN 0.469 nan 8.230 nan 0.000 0.437 151 G N -0.962 107.917 108.800 0.132 0.000 2.408 151 G HA2 -0.333 3.619 3.960 -0.012 0.000 0.217 151 G HA3 -0.333 3.619 3.960 -0.012 0.000 0.217 151 G C 1.504 176.648 174.900 0.407 0.000 1.150 151 G CA 0.497 45.825 45.100 0.381 0.000 0.776 151 G HN 0.336 nan 8.290 nan 0.000 0.542 152 Y N 1.040 121.397 120.300 0.095 0.000 2.242 152 Y HA 0.026 4.569 4.550 -0.012 0.000 0.291 152 Y C 2.529 178.493 175.900 0.105 0.000 1.137 152 Y CA 1.105 59.266 58.100 0.102 0.000 1.181 152 Y CB -0.100 38.378 38.460 0.031 0.000 0.989 152 Y HN 0.093 nan 8.280 nan 0.000 0.527 153 L N -0.582 120.784 121.223 0.238 0.000 2.046 153 L HA -0.207 4.125 4.340 -0.012 0.000 0.208 153 L C 2.486 179.407 176.870 0.086 0.000 1.077 153 L CA 1.437 56.365 54.840 0.146 0.000 0.747 153 L CB -0.705 41.442 42.059 0.147 0.000 0.896 153 L HN 0.353 nan 8.230 nan 0.000 0.432 154 A N -1.707 121.187 122.820 0.123 0.000 2.220 154 A HA -0.022 4.290 4.320 -0.012 0.000 0.211 154 A C 0.563 178.482 177.584 0.559 0.000 1.176 154 A CA -0.222 51.896 52.037 0.136 0.000 0.834 154 A CB -0.218 18.503 19.000 -0.466 0.000 0.868 154 A HN 0.272 nan 8.150 nan 0.000 0.488 155 D N 0.997 121.717 120.400 0.533 0.000 2.493 155 D HA 0.146 4.779 4.640 -0.012 0.000 0.240 155 D C -0.093 176.418 176.300 0.352 0.000 1.142 155 D CA 0.969 55.284 54.000 0.524 0.000 0.872 155 D CB 0.174 41.145 40.800 0.286 0.000 1.173 155 D HN 0.205 nan 8.370 nan 0.000 0.467 156 D N 1.141 121.737 120.400 0.327 0.000 3.076 156 D HA -0.191 4.442 4.640 -0.012 0.000 0.218 156 D C -0.326 176.127 176.300 0.256 0.000 1.156 156 D CA 0.671 54.805 54.000 0.222 0.000 0.921 156 D CB -1.146 39.741 40.800 0.146 0.000 1.113 156 D HN 0.382 nan 8.370 nan 0.000 0.418 157 L N -0.748 120.711 121.223 0.393 0.000 2.304 157 L HA 0.630 4.963 4.340 -0.012 0.000 0.268 157 L C 0.709 177.808 176.870 0.381 0.000 1.010 157 L CA -0.470 54.625 54.840 0.424 0.000 0.813 157 L CB 2.058 44.481 42.059 0.606 0.000 1.315 157 L HN -0.228 nan 8.230 nan 0.000 0.445 158 T N -0.132 114.547 114.554 0.209 0.000 2.893 158 T HA 0.623 4.966 4.350 -0.012 0.000 0.293 158 T C -1.618 172.933 174.700 -0.249 0.000 1.027 158 T CA -0.456 61.578 62.100 -0.109 0.000 0.988 158 T CB 1.537 70.342 68.868 -0.104 0.000 1.043 158 T HN 0.636 nan 8.240 nan 0.000 0.461 159 W N 0.877 121.801 121.300 -0.627 0.000 3.146 159 W HA 0.705 5.359 4.660 -0.010 0.000 0.319 159 W C -1.343 174.764 176.519 -0.687 0.000 1.258 159 W CA -1.213 55.567 57.345 -0.941 0.000 1.189 159 W CB 0.239 28.635 29.460 -1.774 0.000 1.412 159 W HN 1.009 nan 8.180 nan 0.000 0.567 160 c N 0.789 119.167 118.600 -0.369 0.000 3.292 160 c HA 0.971 5.534 4.570 -0.012 0.000 0.338 160 c C 0.271 174.478 174.090 0.196 0.000 1.323 160 c CA -0.010 56.213 56.329 -0.176 0.000 1.232 160 c CB 1.294 43.653 42.510 -0.253 0.000 1.517 160 c HN 1.570 nan 8.230 nan 0.000 0.470 161 G N 0.026 109.029 108.800 0.339 0.000 2.971 161 G HA2 0.809 4.761 3.960 -0.012 0.000 0.235 161 G HA3 0.809 4.761 3.960 -0.012 0.000 0.235 161 G C -1.301 173.695 174.900 0.161 0.000 1.351 161 G CA -0.562 44.704 45.100 0.277 0.000 1.039 161 G HN 0.965 nan 8.290 nan 0.000 0.563 162 E N -1.042 119.230 120.200 0.120 0.000 2.293 162 E HA 0.283 4.626 4.350 -0.012 0.000 0.270 162 E C -0.081 176.582 176.600 0.105 0.000 0.879 162 E CA -0.806 55.664 56.400 0.117 0.000 0.756 162 E CB 2.576 32.322 29.700 0.078 0.000 1.208 162 E HN 0.333 nan 8.360 nan 0.000 0.428 163 F N 3.133 123.091 119.950 0.014 0.000 2.234 163 F HA -0.122 4.401 4.527 -0.007 0.000 0.299 163 F C 1.327 177.154 175.800 0.044 0.000 1.087 163 F CA 1.537 59.570 58.000 0.056 0.000 1.340 163 F CB 0.145 39.220 39.000 0.125 0.000 1.031 163 F HN 0.465 nan 8.300 nan 0.000 0.500 164 D N 0.104 120.331 120.400 -0.288 0.000 2.149 164 D HA -0.147 4.485 4.640 -0.012 0.000 0.194 164 D C 1.219 177.353 176.300 -0.276 0.000 1.001 164 D CA 1.895 55.716 54.000 -0.298 0.000 0.849 164 D CB -0.229 40.544 40.800 -0.045 0.000 0.939 164 D HN 0.384 nan 8.370 nan 0.000 0.449 165 T N -2.694 111.751 114.554 -0.182 0.000 2.693 165 T HA 0.169 4.511 4.350 -0.012 0.000 0.304 165 T C -0.085 174.568 174.700 -0.078 0.000 1.471 165 T CA -0.040 61.998 62.100 -0.104 0.000 0.993 165 T CB 1.177 70.013 68.868 -0.053 0.000 1.554 165 T HN -0.118 nan 8.240 nan 0.000 0.496 166 S N 0.293 115.961 115.700 -0.053 0.000 2.631 166 S HA 0.345 4.807 4.470 -0.012 0.000 0.217 166 S C 0.379 174.970 174.600 -0.015 0.000 0.958 166 S CA -0.208 57.964 58.200 -0.048 0.000 0.920 166 S CB -0.388 62.787 63.200 -0.041 0.000 0.776 166 S HN 0.514 nan 8.310 nan 0.000 0.517 167 K N 1.032 121.439 120.400 0.011 0.000 2.110 167 K HA 0.504 4.816 4.320 -0.012 0.000 0.263 167 K C -0.467 176.170 176.600 0.061 0.000 0.975 167 K CA -0.613 55.709 56.287 0.058 0.000 0.895 167 K CB 1.229 33.771 32.500 0.070 0.000 1.060 167 K HN 0.217 nan 8.250 nan 0.000 0.448 168 I N 2.072 122.685 120.570 0.072 0.000 2.519 168 I HA -0.012 4.151 4.170 -0.012 0.000 0.287 168 I C 0.445 176.477 176.117 -0.142 0.000 1.047 168 I CA -0.413 60.867 61.300 -0.033 0.000 1.381 168 I CB 0.642 38.548 38.000 -0.156 0.000 1.417 168 I HN 0.501 nan 8.210 nan 0.000 0.540 169 N N 5.526 124.161 118.700 -0.109 0.000 2.439 169 N HA 0.085 4.818 4.740 -0.012 0.000 0.243 169 N C 0.043 175.491 175.510 -0.104 0.000 1.088 169 N CA 0.143 53.178 53.050 -0.025 0.000 0.940 169 N CB 0.279 38.819 38.487 0.089 0.000 1.180 169 N HN 0.382 nan 8.380 nan 0.000 0.505 170 Y N 1.315 121.674 120.300 0.098 0.000 2.546 170 Y HA 0.065 4.608 4.550 -0.012 0.000 0.287 170 Y C 1.901 177.842 175.900 0.069 0.000 1.158 170 Y CA 0.332 58.480 58.100 0.081 0.000 1.307 170 Y CB 0.511 39.019 38.460 0.079 0.000 1.036 170 Y HN 0.548 nan 8.280 nan 0.000 0.532 171 Q N -0.266 119.647 119.800 0.188 0.000 2.226 171 Q HA 0.076 4.408 4.340 -0.012 0.000 0.199 171 Q C 0.418 176.492 176.000 0.123 0.000 0.945 171 Q CA 0.916 56.801 55.803 0.136 0.000 0.861 171 Q CB 0.492 29.289 28.738 0.098 0.000 0.953 171 Q HN 0.328 nan 8.270 nan 0.000 0.490 172 S N -1.466 114.324 115.700 0.150 0.000 2.552 172 S HA 0.575 5.038 4.470 -0.012 0.000 0.272 172 S C -1.137 173.628 174.600 0.274 0.000 1.150 172 S CA -1.064 57.249 58.200 0.189 0.000 0.849 172 S CB 1.585 64.905 63.200 0.199 0.000 1.113 172 S HN 0.176 nan 8.310 nan 0.000 0.458 173 c N 1.563 120.252 118.600 0.148 0.000 2.994 173 c HA 0.770 5.333 4.570 -0.012 0.000 0.304 173 c C -2.742 171.213 174.090 -0.225 0.000 1.273 173 c CA -1.339 54.908 56.329 -0.136 0.000 1.537 173 c CB 1.754 44.135 42.510 -0.215 0.000 2.001 173 c HN 0.780 nan 8.230 nan 0.000 0.471 174 P HA 0.102 nan 4.420 nan 0.000 0.264 174 P C -1.008 176.200 177.300 -0.154 0.000 1.193 174 P CA 0.533 63.351 63.100 -0.470 0.000 0.763 174 P CB 0.304 31.547 31.700 -0.761 0.000 0.810 175 D N 2.504 122.899 120.400 -0.007 0.000 2.264 175 D HA 0.009 4.642 4.640 -0.012 0.000 0.250 175 D C 0.995 177.340 176.300 0.075 0.000 1.113 175 D CA -0.505 53.530 54.000 0.058 0.000 0.871 175 D CB 0.371 41.226 40.800 0.091 0.000 1.167 175 D HN 0.383 nan 8.370 nan 0.000 0.447 176 W N 5.353 126.616 121.300 -0.061 0.000 2.304 176 W HA -0.255 4.403 4.660 -0.003 0.000 0.315 176 W C 0.886 177.390 176.519 -0.025 0.000 1.233 176 W CA 1.336 58.650 57.345 -0.051 0.000 1.261 176 W CB -0.024 29.411 29.460 -0.042 0.000 1.150 176 W HN 0.535 nan 8.180 nan 0.000 0.494 177 R N -0.130 120.443 120.500 0.121 0.000 2.090 177 R HA -0.013 4.320 4.340 -0.012 0.000 0.219 177 R C 2.407 178.690 176.300 -0.028 0.000 1.100 177 R CA 1.187 57.300 56.100 0.022 0.000 0.991 177 R CB -0.381 30.043 30.300 0.207 0.000 0.893 177 R HN 0.009 nan 8.270 nan 0.000 0.443 178 K N -0.106 120.311 120.400 0.028 0.000 2.243 178 K HA -0.011 4.302 4.320 -0.012 0.000 0.201 178 K C 0.898 177.519 176.600 0.035 0.000 1.051 178 K CA 1.019 57.328 56.287 0.036 0.000 0.970 178 K CB 0.333 32.874 32.500 0.069 0.000 0.755 178 K HN 0.113 nan 8.250 nan 0.000 0.465 179 D N -1.045 119.367 120.400 0.020 0.000 3.154 179 D HA 0.110 4.743 4.640 -0.012 0.000 0.278 179 D C 0.376 176.647 176.300 -0.049 0.000 1.460 179 D CA 0.719 54.761 54.000 0.070 0.000 1.114 179 D CB 0.534 41.425 40.800 0.151 0.000 1.151 179 D HN 0.258 nan 8.370 nan 0.000 0.376 180 c N -0.382 118.115 118.600 -0.171 0.000 3.283 180 c HA 0.512 5.075 4.570 -0.012 0.000 0.359 180 c C 1.335 175.194 174.090 -0.386 0.000 1.160 180 c CA -0.422 55.755 56.329 -0.254 0.000 1.232 180 c CB 1.037 43.439 42.510 -0.180 0.000 1.571 180 c HN 0.295 nan 8.230 nan 0.000 0.522 181 S N 0.305 115.674 115.700 -0.552 0.000 2.446 181 S HA -0.013 4.450 4.470 -0.012 0.000 0.225 181 S C 0.483 174.948 174.600 -0.225 0.000 1.016 181 S CA 0.684 58.400 58.200 -0.808 0.000 0.943 181 S CB -0.481 61.960 63.200 -1.265 0.000 0.786 181 S HN 0.810 nan 8.310 nan 0.000 0.508 182 N N 4.201 122.813 118.700 -0.147 0.000 3.303 182 N HA 0.177 4.909 4.740 -0.012 0.000 0.304 182 N C -0.513 174.993 175.510 -0.007 0.000 1.302 182 N CA -0.018 53.022 53.050 -0.017 0.000 1.213 182 N CB -0.357 38.121 38.487 -0.015 0.000 1.481 182 N HN 0.741 nan 8.380 nan 0.000 0.546 183 N N -1.026 117.670 118.700 -0.006 0.000 2.483 183 N HA 0.372 5.105 4.740 -0.012 0.000 0.285 183 N C -2.327 173.168 175.510 -0.024 0.000 1.210 183 N CA -1.528 51.472 53.050 -0.083 0.000 0.931 183 N CB 1.740 40.111 38.487 -0.194 0.000 1.220 183 N HN -0.240 nan 8.380 nan 0.000 0.542 184 P HA -0.094 nan 4.420 nan 0.000 0.216 184 P C 1.561 178.783 177.300 -0.130 0.000 1.150 184 P CA 0.787 63.901 63.100 0.022 0.000 0.837 184 P CB 0.295 31.839 31.700 -0.259 0.000 0.786 185 V N -0.814 118.760 119.914 -0.567 0.000 2.346 185 V HA -0.163 3.949 4.120 -0.012 0.000 0.244 185 V C 2.319 178.400 176.094 -0.022 0.000 1.037 185 V CA 2.164 64.056 62.300 -0.680 0.000 1.029 185 V CB -1.249 30.125 31.823 -0.748 0.000 0.663 185 V HN 0.124 nan 8.190 nan 0.000 0.454 186 S N -0.041 115.702 115.700 0.072 0.000 2.368 186 S HA -0.150 4.312 4.470 -0.012 0.000 0.225 186 S C 1.975 176.708 174.600 0.220 0.000 1.030 186 S CA 1.467 59.803 58.200 0.227 0.000 0.999 186 S CB -0.140 63.320 63.200 0.433 0.000 0.844 186 S HN 0.366 nan 8.310 nan 0.000 0.459 187 V N 1.258 121.292 119.914 0.199 0.000 2.453 187 V HA -0.101 4.012 4.120 -0.012 0.000 0.247 187 V C 1.832 177.941 176.094 0.024 0.000 1.048 187 V CA 1.495 63.908 62.300 0.190 0.000 1.049 187 V CB -0.723 31.281 31.823 0.302 0.000 0.672 187 V HN 0.515 nan 8.190 nan 0.000 0.457 188 F N 0.044 119.827 119.950 -0.279 0.000 2.102 188 F HA -0.205 4.314 4.527 -0.013 0.000 0.298 188 F C 1.972 177.472 175.800 -0.500 0.000 1.105 188 F CA 1.749 59.242 58.000 -0.844 0.000 1.239 188 F CB -0.338 38.240 39.000 -0.703 0.000 0.991 188 F HN 0.166 nan 8.300 nan 0.000 0.474 189 W N 0.727 121.999 121.300 -0.048 0.000 2.418 189 W HA -0.017 4.634 4.660 -0.014 0.000 0.292 189 W C 2.598 179.000 176.519 -0.194 0.000 1.213 189 W CA 0.964 58.232 57.345 -0.128 0.000 1.283 189 W CB -0.401 29.073 29.460 0.022 0.000 1.119 189 W HN -0.100 nan 8.180 nan 0.000 0.542 190 K N 0.012 120.462 120.400 0.083 0.000 2.063 190 K HA -0.168 4.144 4.320 -0.012 0.000 0.208 190 K C 1.818 178.391 176.600 -0.045 0.000 1.048 190 K CA 2.025 58.332 56.287 0.033 0.000 0.928 190 K CB -0.292 32.252 32.500 0.072 0.000 0.713 190 K HN -0.026 nan 8.250 nan 0.000 0.442 191 T N 0.688 115.150 114.554 -0.152 0.000 2.701 191 T HA -0.125 4.218 4.350 -0.012 0.000 0.263 191 T C 1.861 176.424 174.700 -0.229 0.000 1.040 191 T CA 1.650 63.642 62.100 -0.181 0.000 1.147 191 T CB -0.305 68.417 68.868 -0.243 0.000 0.865 191 T HN 0.269 nan 8.240 nan 0.000 0.426 192 V N 0.407 120.062 119.914 -0.431 0.000 2.427 192 V HA -0.103 4.009 4.120 -0.012 0.000 0.248 192 V C 2.392 178.421 176.094 -0.107 0.000 1.051 192 V CA 1.833 63.912 62.300 -0.369 0.000 1.048 192 V CB -1.216 30.222 31.823 -0.642 0.000 0.666 192 V HN 0.316 nan 8.190 nan 0.000 0.456 193 S N -0.034 115.645 115.700 -0.035 0.000 2.368 193 S HA -0.138 4.325 4.470 -0.012 0.000 0.225 193 S C 2.093 176.761 174.600 0.113 0.000 1.030 193 S CA 1.877 60.127 58.200 0.083 0.000 0.999 193 S CB -0.475 62.769 63.200 0.074 0.000 0.844 193 S HN 0.661 nan 8.310 nan 0.000 0.459 194 R N 0.802 121.332 120.500 0.050 0.000 2.070 194 R HA -0.070 4.263 4.340 -0.012 0.000 0.233 194 R C 2.272 178.609 176.300 0.062 0.000 1.137 194 R CA 1.213 57.343 56.100 0.050 0.000 0.945 194 R CB -0.084 30.227 30.300 0.020 0.000 0.845 194 R HN 0.115 nan 8.270 nan 0.000 0.430 195 R N -0.118 120.411 120.500 0.048 0.000 2.105 195 R HA -0.136 4.197 4.340 -0.012 0.000 0.239 195 R C 1.913 178.294 176.300 0.135 0.000 1.135 195 R CA 1.184 57.320 56.100 0.060 0.000 0.967 195 R CB -1.219 29.096 30.300 0.026 0.000 0.861 195 R HN 0.258 nan 8.270 nan 0.000 0.442 196 F N 1.025 120.969 119.950 -0.009 0.000 2.084 196 F HA -0.074 4.445 4.527 -0.013 0.000 0.296 196 F C 2.208 178.022 175.800 0.024 0.000 1.111 196 F CA 1.287 59.298 58.000 0.018 0.000 1.224 196 F CB -0.799 38.228 39.000 0.044 0.000 0.991 196 F HN 0.075 nan 8.300 nan 0.000 0.471 197 A N -0.097 122.800 122.820 0.129 0.000 1.927 197 A HA -0.290 4.023 4.320 -0.012 0.000 0.220 197 A C 2.123 179.685 177.584 -0.035 0.000 1.185 197 A CA 2.227 54.272 52.037 0.014 0.000 0.639 197 A CB -1.047 17.991 19.000 0.063 0.000 0.820 197 A HN 0.565 nan 8.150 nan 0.000 0.451 198 E N -0.810 119.386 120.200 -0.007 0.000 2.204 198 E HA -0.026 4.317 4.350 -0.012 0.000 0.194 198 E C 2.092 178.667 176.600 -0.042 0.000 0.989 198 E CA 0.783 57.172 56.400 -0.017 0.000 0.824 198 E CB -0.195 29.506 29.700 0.002 0.000 0.756 198 E HN 0.652 nan 8.360 nan 0.000 0.477 199 A N 1.079 123.861 122.820 -0.064 0.000 2.123 199 A HA 0.272 4.585 4.320 -0.012 0.000 0.214 199 A C 1.276 178.784 177.584 -0.126 0.000 1.152 199 A CA 0.456 52.443 52.037 -0.083 0.000 0.728 199 A CB -0.039 18.914 19.000 -0.078 0.000 0.814 199 A HN 0.226 nan 8.150 nan 0.000 0.464 200 A N -0.531 122.189 122.820 -0.168 0.000 2.466 200 A HA 0.443 4.756 4.320 -0.012 0.000 0.238 200 A C 0.449 177.970 177.584 -0.105 0.000 1.074 200 A CA 0.423 52.356 52.037 -0.172 0.000 0.774 200 A CB -0.520 18.367 19.000 -0.189 0.000 1.015 200 A HN 1.566 nan 8.150 nan 0.000 0.498 201 c N 0.380 118.926 118.600 -0.090 0.000 3.288 201 c HA 0.819 5.381 4.570 -0.012 0.000 0.318 201 c C -0.024 174.032 174.090 -0.056 0.000 1.356 201 c CA 0.084 56.375 56.329 -0.063 0.000 1.359 201 c CB 0.783 43.263 42.510 -0.050 0.000 1.688 201 c HN 1.115 nan 8.230 nan 0.000 0.467 202 D N 0.484 120.855 120.400 -0.048 0.000 4.454 202 D HA -0.198 4.435 4.640 -0.012 0.000 0.140 202 D C -0.198 176.057 176.300 -0.074 0.000 0.720 202 D CA 1.999 55.973 54.000 -0.043 0.000 1.158 202 D CB -1.446 39.342 40.800 -0.019 0.000 0.598 202 D HN 1.158 nan 8.370 nan 0.000 0.553 203 V N 1.397 121.257 119.914 -0.090 0.000 2.347 203 V HA 0.519 4.632 4.120 -0.012 0.000 0.280 203 V C 0.370 176.310 176.094 -0.256 0.000 1.021 203 V CA -0.757 61.419 62.300 -0.206 0.000 0.847 203 V CB 1.503 33.183 31.823 -0.238 0.000 0.990 203 V HN 0.313 nan 8.190 nan 0.000 0.444 204 V N 4.827 124.579 119.914 -0.271 0.000 2.509 204 V HA 0.417 4.530 4.120 -0.012 0.000 0.284 204 V C -0.212 175.630 176.094 -0.420 0.000 1.047 204 V CA -0.500 61.664 62.300 -0.228 0.000 0.952 204 V CB 1.168 32.913 31.823 -0.130 0.000 0.988 204 V HN 0.910 nan 8.190 nan 0.000 0.469 205 H N 1.707 120.613 119.070 -0.272 0.000 2.573 205 H HA 0.761 5.310 4.556 -0.012 0.000 0.351 205 H C -0.617 174.441 175.328 -0.451 0.000 1.163 205 H CA -0.582 55.152 56.048 -0.523 0.000 1.205 205 H CB 2.010 31.191 29.762 -0.967 0.000 1.605 205 H HN 0.469 nan 8.280 nan 0.000 0.525 206 V N 3.527 123.205 119.914 -0.393 0.000 2.623 206 V HA 0.313 4.426 4.120 -0.012 0.000 0.304 206 V C -0.885 175.022 176.094 -0.311 0.000 1.054 206 V CA -0.702 61.388 62.300 -0.349 0.000 0.882 206 V CB 1.519 33.065 31.823 -0.462 0.000 1.002 206 V HN 0.765 nan 8.190 nan 0.000 0.424 207 M N 6.926 126.417 119.600 -0.182 0.000 2.108 207 M HA 0.570 5.043 4.480 -0.012 0.000 0.354 207 M C -1.424 174.862 176.300 -0.024 0.000 1.229 207 M CA -0.235 55.041 55.300 -0.041 0.000 1.081 207 M CB 0.850 33.470 32.600 0.034 0.000 1.606 207 M HN 0.570 nan 8.290 nan 0.000 0.467 208 L N 2.798 124.021 121.223 -0.001 0.000 2.354 208 L HA 0.459 4.791 4.340 -0.012 0.000 0.269 208 L C -0.602 176.294 176.870 0.044 0.000 1.005 208 L CA -0.992 53.864 54.840 0.027 0.000 0.819 208 L CB 2.001 44.093 42.059 0.055 0.000 1.311 208 L HN 0.517 nan 8.230 nan 0.000 0.423 209 D N 1.102 121.531 120.400 0.050 0.000 2.325 209 D HA 0.209 4.842 4.640 -0.012 0.000 0.251 209 D C 0.791 177.105 176.300 0.023 0.000 1.196 209 D CA -0.167 53.853 54.000 0.033 0.000 0.866 209 D CB 1.669 42.489 40.800 0.033 0.000 1.101 209 D HN 0.613 nan 8.370 nan 0.000 0.476 210 G N 2.436 111.238 108.800 0.003 0.000 3.452 210 G HA2 0.222 4.175 3.960 -0.012 0.000 0.258 210 G HA3 0.222 4.175 3.960 -0.012 0.000 0.258 210 G C 0.286 175.155 174.900 -0.051 0.000 1.305 210 G CA 0.069 45.149 45.100 -0.034 0.000 1.514 210 G HN 0.512 nan 8.290 nan 0.000 0.593 211 S N -1.234 114.455 115.700 -0.017 0.000 2.665 211 S HA 0.327 4.790 4.470 -0.012 0.000 0.226 211 S C 0.198 174.798 174.600 -0.000 0.000 0.773 211 S CA -0.827 57.365 58.200 -0.015 0.000 1.041 211 S CB 0.478 63.670 63.200 -0.013 0.000 1.570 211 S HN 0.194 nan 8.310 nan 0.000 0.470 212 R N 1.081 121.585 120.500 0.007 0.000 2.700 212 R HA 0.594 4.926 4.340 -0.012 0.000 0.253 212 R C 1.547 177.850 176.300 0.006 0.000 1.091 212 R CA 0.096 56.202 56.100 0.011 0.000 1.104 212 R CB 0.943 31.257 30.300 0.023 0.000 1.202 212 R HN 0.433 nan 8.270 nan 0.000 0.532 213 S N 0.497 116.198 115.700 0.001 0.000 2.356 213 S HA -0.033 4.430 4.470 -0.012 0.000 0.219 213 S C 0.502 175.101 174.600 -0.003 0.000 1.036 213 S CA 0.646 58.844 58.200 -0.003 0.000 0.965 213 S CB 0.001 63.196 63.200 -0.009 0.000 0.864 213 S HN 0.468 nan 8.310 nan 0.000 0.471 214 K N 1.621 122.014 120.400 -0.012 0.000 2.333 214 K HA 0.415 4.727 4.320 -0.012 0.000 0.241 214 K C 0.585 177.199 176.600 0.025 0.000 1.193 214 K CA -0.188 56.085 56.287 -0.024 0.000 1.142 214 K CB -0.047 32.405 32.500 -0.081 0.000 1.731 214 K HN 0.378 nan 8.250 nan 0.000 0.344 215 I N 0.760 121.364 120.570 0.057 0.000 2.121 215 I HA -0.308 3.855 4.170 -0.012 0.000 0.243 215 I C 0.988 177.224 176.117 0.199 0.000 1.047 215 I CA 1.449 62.810 61.300 0.101 0.000 1.308 215 I CB -0.179 37.876 38.000 0.093 0.000 1.015 215 I HN 0.360 nan 8.210 nan 0.000 0.410 216 F N 2.092 122.076 119.950 0.058 0.000 2.415 216 F HA 0.394 4.914 4.527 -0.011 0.000 0.348 216 F C -0.359 175.478 175.800 0.062 0.000 1.119 216 F CA -1.759 56.295 58.000 0.089 0.000 1.069 216 F CB 0.684 39.740 39.000 0.094 0.000 1.124 216 F HN -0.113 nan 8.300 nan 0.000 0.472 217 D N 5.260 125.387 120.400 -0.455 0.000 2.381 217 D HA 0.214 4.846 4.640 -0.012 0.000 0.235 217 D C 0.698 176.505 176.300 -0.821 0.000 1.068 217 D CA -0.311 53.357 54.000 -0.552 0.000 0.832 217 D CB 1.357 42.044 40.800 -0.189 0.000 1.101 217 D HN 0.659 nan 8.370 nan 0.000 0.515 218 K N 2.216 122.086 120.400 -0.883 0.000 2.281 218 K HA -0.136 4.176 4.320 -0.012 0.000 0.203 218 K C 0.181 176.672 176.600 -0.182 0.000 1.046 218 K CA 1.138 57.096 56.287 -0.549 0.000 0.938 218 K CB 0.260 32.587 32.500 -0.289 0.000 0.737 218 K HN 0.475 nan 8.250 nan 0.000 0.458 219 D N -0.032 120.274 120.400 -0.158 0.000 2.350 219 D HA -0.031 4.602 4.640 -0.012 0.000 0.213 219 D C 0.187 176.463 176.300 -0.040 0.000 1.031 219 D CA 0.059 54.023 54.000 -0.060 0.000 0.861 219 D CB 0.344 41.118 40.800 -0.044 0.000 0.926 219 D HN 0.140 nan 8.370 nan 0.000 0.520 220 S N -1.172 114.506 115.700 -0.038 0.000 2.576 220 S HA -0.033 4.429 4.470 -0.012 0.000 0.272 220 S C 1.551 176.157 174.600 0.010 0.000 1.352 220 S CA -0.362 57.831 58.200 -0.011 0.000 1.021 220 S CB 1.305 64.547 63.200 0.070 0.000 0.887 220 S HN 0.013 nan 8.310 nan 0.000 0.542 221 T N 0.606 115.132 114.554 -0.047 0.000 2.778 221 T HA -0.156 4.187 4.350 -0.012 0.000 0.269 221 T C 1.209 175.949 174.700 0.066 0.000 1.050 221 T CA 1.757 63.841 62.100 -0.027 0.000 1.137 221 T CB -0.790 68.022 68.868 -0.094 0.000 0.860 221 T HN 0.608 nan 8.240 nan 0.000 0.468 222 F N 1.352 121.267 119.950 -0.058 0.000 2.161 222 F HA 0.048 4.567 4.527 -0.012 0.000 0.300 222 F C 2.175 178.025 175.800 0.083 0.000 1.089 222 F CA 1.495 59.493 58.000 -0.004 0.000 1.282 222 F CB -0.820 38.181 39.000 0.001 0.000 1.010 222 F HN 0.176 nan 8.300 nan 0.000 0.485 223 G N -1.199 107.619 108.800 0.029 0.000 2.411 223 G HA2 -0.159 3.794 3.960 -0.012 0.000 0.213 223 G HA3 -0.159 3.794 3.960 -0.012 0.000 0.213 223 G C 1.718 176.690 174.900 0.119 0.000 1.166 223 G CA 0.747 45.856 45.100 0.014 0.000 0.802 223 G HN 0.486 nan 8.290 nan 0.000 0.533 224 S N -0.333 115.424 115.700 0.095 0.000 2.406 224 S HA 0.029 4.492 4.470 -0.012 0.000 0.228 224 S C 1.999 176.666 174.600 0.112 0.000 1.020 224 S CA 1.613 59.868 58.200 0.093 0.000 0.965 224 S CB 0.036 63.266 63.200 0.050 0.000 0.798 224 S HN 0.100 nan 8.310 nan 0.000 0.488 225 V N 0.803 120.778 119.914 0.101 0.000 3.001 225 V HA 0.152 4.264 4.120 -0.012 0.000 0.228 225 V C 2.108 178.246 176.094 0.072 0.000 1.204 225 V CA 0.759 63.112 62.300 0.088 0.000 1.247 225 V CB -0.893 30.967 31.823 0.061 0.000 1.093 225 V HN 0.256 nan 8.190 nan 0.000 0.504 226 D N 1.095 121.515 120.400 0.033 0.000 2.108 226 D HA -0.198 4.434 4.640 -0.012 0.000 0.190 226 D C 2.101 178.327 176.300 -0.123 0.000 0.995 226 D CA 1.962 55.975 54.000 0.021 0.000 0.834 226 D CB -0.689 40.237 40.800 0.210 0.000 0.967 226 D HN 0.221 nan 8.370 nan 0.000 0.446 227 V N 0.300 119.978 119.914 -0.393 0.000 2.688 227 V HA -0.269 3.843 4.120 -0.012 0.000 0.256 227 V C 1.463 177.304 176.094 -0.421 0.000 1.084 227 V CA 2.029 64.020 62.300 -0.516 0.000 1.103 227 V CB -0.436 30.926 31.823 -0.768 0.000 0.688 227 V HN 0.290 nan 8.190 nan 0.000 0.480 228 H N -0.436 118.564 119.070 -0.117 0.000 2.525 228 H HA 0.206 4.755 4.556 -0.011 0.000 0.275 228 H C 1.687 176.986 175.328 -0.048 0.000 0.984 228 H CA 1.065 57.069 56.048 -0.072 0.000 1.264 228 H CB 0.164 29.893 29.762 -0.056 0.000 1.432 228 H HN 0.419 nan 8.280 nan 0.000 0.549 229 N N 0.577 119.302 118.700 0.042 0.000 2.214 229 N HA 0.072 4.805 4.740 -0.012 0.000 0.214 229 N C -0.572 174.932 175.510 -0.011 0.000 1.132 229 N CA 0.069 53.132 53.050 0.021 0.000 0.856 229 N CB 0.893 39.398 38.487 0.031 0.000 1.020 229 N HN 0.256 nan 8.380 nan 0.000 0.509 230 L N 2.585 123.784 121.223 -0.039 0.000 2.407 230 L HA 0.089 4.422 4.340 -0.012 0.000 0.282 230 L C 0.290 177.134 176.870 -0.043 0.000 1.110 230 L CA -0.063 54.746 54.840 -0.051 0.000 0.863 230 L CB 0.344 42.360 42.059 -0.073 0.000 1.207 230 L HN -0.129 nan 8.230 nan 0.000 0.454 231 Q N 5.150 124.928 119.800 -0.036 0.000 2.307 231 Q HA 0.166 4.499 4.340 -0.012 0.000 0.259 231 Q C -1.766 174.215 176.000 -0.033 0.000 0.998 231 Q CA -1.886 53.899 55.803 -0.029 0.000 0.923 231 Q CB 1.063 29.787 28.738 -0.024 0.000 1.196 231 Q HN 0.349 nan 8.270 nan 0.000 0.416 232 P HA -0.163 nan 4.420 nan 0.000 0.223 232 P C 0.266 177.552 177.300 -0.024 0.000 1.144 232 P CA 1.186 64.269 63.100 -0.028 0.000 0.783 232 P CB 0.432 32.118 31.700 -0.023 0.000 0.771 233 E N -1.129 119.058 120.200 -0.021 0.000 2.481 233 E HA -0.009 4.334 4.350 -0.012 0.000 0.195 233 E C 1.479 178.066 176.600 -0.021 0.000 1.047 233 E CA 0.708 57.097 56.400 -0.018 0.000 0.867 233 E CB -0.134 29.557 29.700 -0.015 0.000 0.858 233 E HN 0.302 nan 8.360 nan 0.000 0.513 234 K N -0.449 119.934 120.400 -0.027 0.000 2.344 234 K HA 0.211 4.523 4.320 -0.012 0.000 0.200 234 K C -0.082 176.496 176.600 -0.038 0.000 1.132 234 K CA 0.119 56.387 56.287 -0.032 0.000 0.935 234 K CB 1.117 33.595 32.500 -0.037 0.000 1.089 234 K HN -0.152 nan 8.250 nan 0.000 0.496 235 V N 3.647 123.535 119.914 -0.042 0.000 2.350 235 V HA 0.044 4.157 4.120 -0.012 0.000 0.276 235 V C 0.895 176.961 176.094 -0.046 0.000 1.028 235 V CA -0.170 62.099 62.300 -0.052 0.000 0.860 235 V CB 1.160 32.948 31.823 -0.059 0.000 0.990 235 V HN 0.319 nan 8.190 nan 0.000 0.453 236 Q N 4.099 123.870 119.800 -0.048 0.000 2.259 236 Q HA 0.108 4.441 4.340 -0.012 0.000 0.201 236 Q C 0.293 176.263 176.000 -0.049 0.000 0.938 236 Q CA 0.749 56.528 55.803 -0.041 0.000 0.872 236 Q CB 0.507 29.226 28.738 -0.032 0.000 0.971 236 Q HN 0.624 nan 8.270 nan 0.000 0.494 237 T N 1.018 115.525 114.554 -0.079 0.000 2.912 237 T HA 0.502 4.845 4.350 -0.012 0.000 0.299 237 T C -1.648 172.962 174.700 -0.150 0.000 1.052 237 T CA -0.760 61.276 62.100 -0.105 0.000 0.996 237 T CB 1.946 70.737 68.868 -0.128 0.000 1.070 237 T HN 0.207 nan 8.240 nan 0.000 0.465 238 L N 2.540 123.687 121.223 -0.127 0.000 2.272 238 L HA 0.593 4.925 4.340 -0.012 0.000 0.289 238 L C -0.143 176.531 176.870 -0.328 0.000 1.032 238 L CA -0.202 54.548 54.840 -0.150 0.000 0.810 238 L CB 0.918 42.998 42.059 0.036 0.000 1.205 238 L HN 0.720 nan 8.230 nan 0.000 0.422 239 E N 3.973 123.909 120.200 -0.441 0.000 2.176 239 E HA 0.731 5.074 4.350 -0.012 0.000 0.267 239 E C -1.439 174.901 176.600 -0.434 0.000 0.893 239 E CA -0.856 55.256 56.400 -0.481 0.000 0.761 239 E CB 1.591 31.070 29.700 -0.369 0.000 1.133 239 E HN 0.789 nan 8.360 nan 0.000 0.409 240 A N 4.400 126.995 122.820 -0.376 0.000 2.317 240 A HA 0.546 4.858 4.320 -0.012 0.000 0.327 240 A C -1.614 175.999 177.584 0.047 0.000 1.178 240 A CA -0.637 51.295 52.037 -0.176 0.000 0.817 240 A CB 0.636 19.639 19.000 0.005 0.000 1.189 240 A HN 0.574 nan 8.150 nan 0.000 0.489 241 W N 2.510 123.730 121.300 -0.133 0.000 2.362 241 W HA 0.497 5.150 4.660 -0.012 0.000 0.316 241 W C -0.805 175.610 176.519 -0.173 0.000 1.024 241 W CA -1.072 56.155 57.345 -0.197 0.000 1.270 241 W CB 1.356 30.652 29.460 -0.272 0.000 1.273 241 W HN 0.471 nan 8.180 nan 0.000 0.424 242 V N 5.370 125.314 119.914 0.050 0.000 2.364 242 V HA 0.336 4.448 4.120 -0.012 0.000 0.272 242 V C 0.303 176.390 176.094 -0.012 0.000 1.036 242 V CA -0.945 61.368 62.300 0.023 0.000 0.880 242 V CB 0.868 32.710 31.823 0.032 0.000 0.991 242 V HN 0.163 nan 8.190 nan 0.000 0.460 243 I N 4.272 124.839 120.570 -0.004 0.000 2.379 243 I HA 0.268 4.431 4.170 -0.012 0.000 0.290 243 I C 0.684 176.850 176.117 0.082 0.000 1.063 243 I CA -0.142 61.155 61.300 -0.004 0.000 1.351 243 I CB -0.417 37.578 38.000 -0.008 0.000 1.410 243 I HN 0.634 nan 8.210 nan 0.000 0.505 244 H N 3.949 122.984 119.070 -0.058 0.000 2.852 244 H HA 0.206 4.755 4.556 -0.012 0.000 0.362 244 H C 1.239 176.575 175.328 0.014 0.000 1.122 244 H CA 0.882 56.935 56.048 0.008 0.000 1.419 244 H CB 0.696 30.498 29.762 0.066 0.000 1.401 244 H HN 0.753 nan 8.280 nan 0.000 0.609 245 G N 1.186 110.041 108.800 0.093 0.000 2.632 245 G HA2 0.341 4.294 3.960 -0.012 0.000 0.220 245 G HA3 0.341 4.294 3.960 -0.012 0.000 0.220 245 G C 0.398 175.347 174.900 0.082 0.000 1.439 245 G CA 0.512 45.651 45.100 0.064 0.000 0.934 245 G HN 0.812 nan 8.290 nan 0.000 0.536 246 G N -2.783 106.059 108.800 0.070 0.000 2.619 246 G HA2 0.699 4.651 3.960 -0.012 0.000 0.296 246 G HA3 0.699 4.651 3.960 -0.012 0.000 0.296 246 G C -0.483 174.457 174.900 0.068 0.000 1.334 246 G CA 0.693 45.831 45.100 0.064 0.000 0.934 246 G HN 1.621 nan 8.290 nan 0.000 0.476 247 R N -1.469 119.066 120.500 0.059 0.000 1.124 247 R HA 0.389 4.722 4.340 -0.012 0.000 0.425 247 R C 0.780 177.119 176.300 0.065 0.000 1.336 247 R CA 1.683 57.813 56.100 0.050 0.000 0.984 247 R CB -2.273 nan 30.300 nan 0.000 3.079 247 R HN 2.658 nan 8.270 nan 0.000 0.509 248 E N 1.164 121.386 120.200 0.037 0.000 1.963 248 E HA 0.175 4.517 4.350 -0.012 0.000 0.215 248 E C 1.605 178.208 176.600 0.006 0.000 0.993 248 E CA 2.401 58.811 56.400 0.017 0.000 0.880 248 E CB -1.169 nan 29.700 nan 0.000 0.811 248 E HN 2.570 nan 8.360 nan 0.000 0.539 249 D N -0.082 120.302 120.400 -0.026 0.000 2.520 249 D HA 0.439 5.072 4.640 -0.012 0.000 0.243 249 D C 0.155 176.465 176.300 0.015 0.000 1.160 249 D CA 0.619 54.589 54.000 -0.051 0.000 0.877 249 D CB 0.007 nan 40.800 nan 0.000 1.150 249 D HN 0.511 nan 8.370 nan 0.000 0.494 250 S N 0.530 116.255 115.700 0.043 0.000 2.776 250 S HA 0.757 5.220 4.470 -0.012 0.000 0.292 250 S C -0.214 174.497 174.600 0.185 0.000 1.187 250 S CA -0.993 57.299 58.200 0.154 0.000 0.834 250 S CB 1.166 64.549 63.200 0.304 0.000 1.199 250 S HN 0.642 nan 8.310 nan 0.000 0.514 251 R N 1.620 122.218 120.500 0.164 0.000 2.774 251 R HA 0.271 4.604 4.340 -0.012 0.000 0.269 251 R C -0.178 176.294 176.300 0.287 0.000 1.068 251 R CA -0.223 55.966 56.100 0.150 0.000 1.180 251 R CB 0.151 30.487 30.300 0.061 0.000 1.077 251 R HN 0.498 nan 8.270 nan 0.000 0.513 252 D N 1.790 122.314 120.400 0.206 0.000 2.422 252 D HA 0.044 4.676 4.640 -0.012 0.000 0.227 252 D C 0.656 177.032 176.300 0.126 0.000 1.190 252 D CA -0.015 54.112 54.000 0.211 0.000 0.905 252 D CB 0.565 41.458 40.800 0.155 0.000 1.034 252 D HN 0.407 nan 8.370 nan 0.000 0.507 253 L N 2.005 123.294 121.223 0.111 0.000 2.353 253 L HA -0.089 4.243 4.340 -0.012 0.000 0.220 253 L C 1.605 178.515 176.870 0.066 0.000 1.133 253 L CA 0.395 55.263 54.840 0.045 0.000 0.798 253 L CB -0.172 41.878 42.059 -0.014 0.000 0.922 253 L HN 0.440 nan 8.230 nan 0.000 0.445 254 c N 0.829 119.476 118.600 0.078 0.000 3.424 254 c HA 0.094 4.657 4.570 -0.012 0.000 0.577 254 c C 1.524 175.672 174.090 0.097 0.000 1.086 254 c CA -0.013 56.378 56.329 0.103 0.000 1.153 254 c CB -1.548 41.019 42.510 0.096 0.000 1.411 254 c HN 0.518 nan 8.230 nan 0.000 0.636 255 Q N 0.064 119.913 119.800 0.081 0.000 2.024 255 Q HA 0.121 4.453 4.340 -0.012 0.000 0.227 255 Q C -0.019 176.013 176.000 0.053 0.000 0.720 255 Q CA 0.045 55.887 55.803 0.064 0.000 0.884 255 Q CB 0.046 28.817 28.738 0.057 0.000 1.212 255 Q HN 0.613 nan 8.270 nan 0.000 0.450 256 D N 1.199 121.633 120.400 0.057 0.000 2.525 256 D HA -0.013 4.619 4.640 -0.012 0.000 0.235 256 D C -1.646 174.683 176.300 0.047 0.000 1.137 256 D CA -0.881 53.148 54.000 0.049 0.000 0.868 256 D CB 1.317 42.151 40.800 0.056 0.000 1.180 256 D HN 0.058 nan 8.370 nan 0.000 0.465 257 P HA -0.190 nan 4.420 nan 0.000 0.216 257 P C 0.981 178.309 177.300 0.047 0.000 1.154 257 P CA 1.652 64.770 63.100 0.029 0.000 0.865 257 P CB -0.038 31.674 31.700 0.019 0.000 0.789 258 T N -2.908 111.686 114.554 0.066 0.000 2.977 258 T HA -0.070 4.273 4.350 -0.012 0.000 0.271 258 T C 1.563 176.407 174.700 0.240 0.000 1.105 258 T CA 0.793 62.966 62.100 0.123 0.000 1.116 258 T CB -0.577 68.343 68.868 0.087 0.000 0.878 258 T HN -0.014 nan 8.240 nan 0.000 0.509 259 I N 0.553 121.200 120.570 0.129 0.000 3.081 259 I HA 0.141 4.304 4.170 -0.012 0.000 0.274 259 I C 2.141 178.191 176.117 -0.112 0.000 1.178 259 I CA 0.480 61.810 61.300 0.049 0.000 1.460 259 I CB -0.505 37.564 38.000 0.115 0.000 1.137 259 I HN 0.133 nan 8.210 nan 0.000 0.443 260 K N 0.927 121.301 120.400 -0.044 0.000 2.280 260 K HA -0.183 4.129 4.320 -0.012 0.000 0.202 260 K C 1.431 177.969 176.600 -0.103 0.000 1.047 260 K CA 0.906 57.147 56.287 -0.077 0.000 0.942 260 K CB -0.022 32.465 32.500 -0.021 0.000 0.739 260 K HN 0.320 nan 8.250 nan 0.000 0.457 261 E N 0.364 120.541 120.200 -0.037 0.000 2.476 261 E HA 0.002 4.345 4.350 -0.012 0.000 0.196 261 E C 1.109 177.731 176.600 0.037 0.000 1.029 261 E CA -0.035 56.378 56.400 0.022 0.000 0.896 261 E CB 0.248 30.004 29.700 0.093 0.000 1.012 261 E HN 0.021 nan 8.360 nan 0.000 0.475 262 L N -0.278 120.808 121.223 -0.228 0.000 2.609 262 L HA 0.311 4.644 4.340 -0.012 0.000 0.230 262 L C 1.708 178.106 176.870 -0.786 0.000 1.064 262 L CA 0.851 55.328 54.840 -0.605 0.000 0.873 262 L CB 0.110 41.595 42.059 -0.955 0.000 1.139 262 L HN 0.116 nan 8.230 nan 0.000 0.490 263 E N -0.637 119.032 120.200 -0.885 0.000 2.085 263 E HA -0.197 4.146 4.350 -0.012 0.000 0.194 263 E C 1.771 178.168 176.600 -0.337 0.000 0.994 263 E CA 1.818 57.754 56.400 -0.773 0.000 0.801 263 E CB 0.118 29.550 29.700 -0.447 0.000 0.743 263 E HN 0.517 nan 8.360 nan 0.000 0.453 264 S N -0.192 115.367 115.700 -0.236 0.000 2.406 264 S HA 0.032 4.495 4.470 -0.012 0.000 0.224 264 S C 1.892 176.422 174.600 -0.117 0.000 1.030 264 S CA 0.483 58.606 58.200 -0.128 0.000 0.958 264 S CB -0.048 63.104 63.200 -0.080 0.000 0.811 264 S HN 0.271 nan 8.310 nan 0.000 0.489 265 I N 2.128 122.611 120.570 -0.146 0.000 2.226 265 I HA -0.195 3.967 4.170 -0.012 0.000 0.245 265 I C 2.307 178.334 176.117 -0.150 0.000 1.100 265 I CA 1.294 62.516 61.300 -0.130 0.000 1.374 265 I CB -0.530 37.386 38.000 -0.141 0.000 1.057 265 I HN 0.343 nan 8.210 nan 0.000 0.413 266 I N -2.084 118.379 120.570 -0.178 0.000 2.617 266 I HA -0.090 4.073 4.170 -0.012 0.000 0.256 266 I C 2.413 178.489 176.117 -0.069 0.000 1.167 266 I CA 1.171 62.396 61.300 -0.125 0.000 1.469 266 I CB -0.425 37.529 38.000 -0.077 0.000 1.098 266 I HN -0.064 nan 8.210 nan 0.000 0.436 267 S N 1.057 116.718 115.700 -0.066 0.000 2.383 267 S HA -0.123 4.340 4.470 -0.012 0.000 0.227 267 S C 1.884 176.462 174.600 -0.036 0.000 1.026 267 S CA 1.393 59.571 58.200 -0.037 0.000 0.981 267 S CB -0.274 62.905 63.200 -0.035 0.000 0.818 267 S HN 0.382 nan 8.310 nan 0.000 0.472 268 K N 0.785 121.157 120.400 -0.046 0.000 2.555 268 K HA 0.152 4.465 4.320 -0.012 0.000 0.193 268 K C 1.333 177.915 176.600 -0.031 0.000 1.032 268 K CA 0.382 56.650 56.287 -0.032 0.000 1.004 268 K CB 0.213 32.696 32.500 -0.029 0.000 0.804 268 K HN -0.024 nan 8.250 nan 0.000 0.496 269 R N 0.142 120.615 120.500 -0.044 0.000 2.393 269 R HA 0.106 4.439 4.340 -0.012 0.000 0.244 269 R C -0.277 176.005 176.300 -0.030 0.000 0.920 269 R CA -0.027 56.049 56.100 -0.039 0.000 1.076 269 R CB -0.514 29.748 30.300 -0.063 0.000 1.119 269 R HN 0.283 nan 8.270 nan 0.000 0.524 270 N N 1.145 119.830 118.700 -0.026 0.000 2.696 270 N HA -0.207 4.525 4.740 -0.012 0.000 0.256 270 N C -1.097 174.402 175.510 -0.019 0.000 1.031 270 N CA 0.406 53.446 53.050 -0.018 0.000 0.730 270 N CB -0.686 37.792 38.487 -0.014 0.000 0.894 270 N HN 0.222 nan 8.380 nan 0.000 0.544 271 I N 1.199 121.757 120.570 -0.019 0.000 2.608 271 I HA 0.203 4.366 4.170 -0.012 0.000 0.295 271 I C 0.506 176.630 176.117 0.012 0.000 1.049 271 I CA -0.655 60.637 61.300 -0.013 0.000 1.063 271 I CB 2.012 39.997 38.000 -0.025 0.000 1.248 271 I HN 0.104 nan 8.210 nan 0.000 0.424 272 Q N 3.361 123.168 119.800 0.012 0.000 2.340 272 Q HA 0.333 4.666 4.340 -0.012 0.000 0.249 272 Q C -1.365 174.685 176.000 0.084 0.000 0.957 272 Q CA -0.155 55.670 55.803 0.036 0.000 0.882 272 Q CB 1.505 30.245 28.738 0.003 0.000 1.235 272 Q HN 0.398 nan 8.270 nan 0.000 0.439 273 F N 1.044 120.963 119.950 -0.051 0.000 2.469 273 F HA 0.474 4.994 4.527 -0.012 0.000 0.332 273 F C -0.445 175.334 175.800 -0.035 0.000 1.103 273 F CA -0.280 57.686 58.000 -0.056 0.000 0.979 273 F CB 1.765 40.729 39.000 -0.060 0.000 1.137 273 F HN 0.393 nan 8.300 nan 0.000 0.463 274 S N 4.910 120.138 115.700 -0.785 0.000 2.569 274 S HA 0.766 5.228 4.470 -0.012 0.000 0.280 274 S C -1.744 172.423 174.600 -0.722 0.000 1.111 274 S CA -0.486 57.415 58.200 -0.499 0.000 0.887 274 S CB 1.351 64.395 63.200 -0.259 0.000 1.095 274 S HN 0.961 nan 8.310 nan 0.000 0.476 275 c N 4.586 122.997 118.600 -0.316 0.000 2.701 275 c HA 0.798 5.361 4.570 -0.012 0.000 0.336 275 c C -1.787 172.278 174.090 -0.042 0.000 1.123 275 c CA -0.575 55.645 56.329 -0.182 0.000 1.326 275 c CB 1.083 43.567 42.510 -0.043 0.000 1.833 275 c HN 0.921 nan 8.230 nan 0.000 0.473 276 K N 3.955 124.357 120.400 0.005 0.000 2.328 276 K HA 0.486 4.799 4.320 -0.012 0.000 0.246 276 K C -0.957 175.546 176.600 -0.162 0.000 0.955 276 K CA -0.554 55.687 56.287 -0.077 0.000 0.817 276 K CB 1.616 34.041 32.500 -0.126 0.000 1.208 276 K HN 0.701 nan 8.250 nan 0.000 0.432 277 N N 2.333 120.847 118.700 -0.312 0.000 2.437 277 N HA 0.320 5.053 4.740 -0.012 0.000 0.259 277 N C -0.425 174.600 175.510 -0.808 0.000 0.983 277 N CA -0.286 52.448 53.050 -0.527 0.000 0.937 277 N CB 1.144 39.191 38.487 -0.733 0.000 1.122 277 N HN 0.388 nan 8.380 nan 0.000 0.499 278 I N 3.763 123.964 120.570 -0.615 0.000 2.282 278 I HA 0.110 4.273 4.170 -0.012 0.000 0.290 278 I C 0.517 176.322 176.117 -0.520 0.000 1.090 278 I CA -0.480 60.427 61.300 -0.655 0.000 1.231 278 I CB 0.133 37.649 38.000 -0.807 0.000 1.434 278 I HN 0.424 nan 8.210 nan 0.000 0.487 279 Y N 4.627 124.630 120.300 -0.495 0.000 2.144 279 Y HA -0.030 4.512 4.550 -0.012 0.000 0.279 279 Y C 2.131 177.849 175.900 -0.305 0.000 1.099 279 Y CA 0.879 58.510 58.100 -0.782 0.000 1.087 279 Y CB -0.368 37.748 38.460 -0.573 0.000 1.007 279 Y HN 0.520 nan 8.280 nan 0.000 0.482 280 R N 1.869 122.387 120.500 0.031 0.000 2.296 280 R HA 0.259 4.592 4.340 -0.012 0.000 0.327 280 R C -2.315 174.043 176.300 0.097 0.000 1.137 280 R CA -1.518 54.618 56.100 0.059 0.000 1.020 280 R CB -1.295 nan 30.300 nan 0.000 1.110 280 R HN 0.176 nan 8.270 nan 0.000 0.499 281 P HA -0.286 nan 4.420 nan 0.000 0.218 281 P C 0.453 177.880 177.300 0.212 0.000 1.152 281 P CA 1.866 65.076 63.100 0.182 0.000 0.857 281 P CB 0.392 32.166 31.700 0.123 0.000 0.787 282 D N -0.913 119.561 120.400 0.122 0.000 2.162 282 D HA -0.102 4.531 4.640 -0.012 0.000 0.203 282 D C 1.705 178.043 176.300 0.064 0.000 0.967 282 D CA 0.888 54.935 54.000 0.079 0.000 0.840 282 D CB -0.388 40.444 40.800 0.053 0.000 0.972 282 D HN 0.233 nan 8.370 nan 0.000 0.482 283 K N 0.137 120.584 120.400 0.078 0.000 2.001 283 K HA -0.099 4.214 4.320 -0.012 0.000 0.208 283 K C 2.071 178.714 176.600 0.072 0.000 1.048 283 K CA 0.664 56.986 56.287 0.059 0.000 0.932 283 K CB -0.375 32.161 32.500 0.060 0.000 0.715 283 K HN -0.011 nan 8.250 nan 0.000 0.437 284 F N 2.209 122.145 119.950 -0.024 0.000 2.063 284 F HA -0.316 4.204 4.527 -0.012 0.000 0.298 284 F C 1.805 177.608 175.800 0.006 0.000 1.105 284 F CA 1.607 59.585 58.000 -0.037 0.000 1.215 284 F CB -0.538 38.420 39.000 -0.071 0.000 0.972 284 F HN -0.022 nan 8.300 nan 0.000 0.483 285 L N -0.437 120.705 121.223 -0.134 0.000 2.017 285 L HA -0.238 4.095 4.340 -0.012 0.000 0.208 285 L C 2.579 179.342 176.870 -0.179 0.000 1.073 285 L CA 1.794 56.502 54.840 -0.220 0.000 0.745 285 L CB -0.623 41.404 42.059 -0.053 0.000 0.894 285 L HN 0.252 nan 8.230 nan 0.000 0.432 286 Q N -0.867 118.878 119.800 -0.092 0.000 2.124 286 Q HA -0.238 4.095 4.340 -0.012 0.000 0.202 286 Q C 2.337 178.277 176.000 -0.100 0.000 0.977 286 Q CA 1.845 57.600 55.803 -0.079 0.000 0.850 286 Q CB -0.657 28.056 28.738 -0.041 0.000 0.901 286 Q HN 0.567 nan 8.270 nan 0.000 0.429 287 c N -1.250 117.287 118.600 -0.106 0.000 2.413 287 c HA -0.107 4.455 4.570 -0.012 0.000 0.276 287 c C 2.430 176.430 174.090 -0.149 0.000 1.248 287 c CA 1.132 57.399 56.329 -0.103 0.000 1.742 287 c CB -0.969 41.500 42.510 -0.068 0.000 2.017 287 c HN 0.437 nan 8.230 nan 0.000 0.481 288 V N 1.180 120.945 119.914 -0.249 0.000 2.407 288 V HA -0.194 3.919 4.120 -0.012 0.000 0.248 288 V C 2.558 178.522 176.094 -0.217 0.000 1.055 288 V CA 2.072 64.207 62.300 -0.275 0.000 1.049 288 V CB -0.702 30.855 31.823 -0.442 0.000 0.662 288 V HN 0.571 nan 8.190 nan 0.000 0.455 289 K N 0.923 121.212 120.400 -0.185 0.000 2.097 289 K HA -0.020 4.292 4.320 -0.012 0.000 0.205 289 K C 0.962 177.497 176.600 -0.107 0.000 1.050 289 K CA 1.433 57.634 56.287 -0.144 0.000 0.938 289 K CB -0.317 32.114 32.500 -0.116 0.000 0.718 289 K HN 0.643 nan 8.250 nan 0.000 0.442 290 N N 0.882 119.527 118.700 -0.092 0.000 2.558 290 N HA 0.314 5.047 4.740 -0.012 0.000 0.285 290 N C -2.436 173.039 175.510 -0.059 0.000 1.112 290 N CA -0.953 52.056 53.050 -0.068 0.000 0.857 290 N CB 1.087 39.542 38.487 -0.053 0.000 1.376 290 N HN -0.054 nan 8.380 nan 0.000 0.526 291 P HA 0.542 nan 4.420 nan 0.000 0.269 291 P C 0.454 177.737 177.300 -0.029 0.000 1.217 291 P CA 1.744 64.821 63.100 -0.039 0.000 0.783 291 P CB -0.189 nan 31.700 nan 0.000 0.898 292 E N -1.471 118.715 120.200 -0.022 0.000 2.484 292 E HA 0.135 4.477 4.350 -0.012 0.000 0.181 292 E C -0.002 176.586 176.600 -0.019 0.000 1.458 292 E CA 1.326 57.715 56.400 -0.017 0.000 0.667 292 E CB -2.611 nan 29.700 nan 0.000 1.125 292 E HN 1.329 nan 8.360 nan 0.000 0.384 293 D N -1.048 119.341 120.400 -0.018 0.000 2.804 293 D HA 0.864 5.496 4.640 -0.012 0.000 0.308 293 D C 1.482 177.775 176.300 -0.011 0.000 1.371 293 D CA 1.627 55.617 54.000 -0.017 0.000 0.823 293 D CB -1.024 nan 40.800 nan 0.000 1.126 293 D HN 2.237 nan 8.370 nan 0.000 0.467 294 S N -0.296 115.398 115.700 -0.009 0.000 4.157 294 S HA -0.063 4.400 4.470 -0.012 0.000 0.462 294 S C 1.937 176.534 174.600 -0.004 0.000 1.862 294 S CA 2.196 60.392 58.200 -0.006 0.000 4.246 294 S CB -1.802 nan 63.200 nan 0.000 0.237 294 S HN 1.947 nan 8.310 nan 0.000 0.454 295 S N 0.555 116.254 115.700 -0.003 0.000 2.596 295 S HA 0.572 5.035 4.470 -0.012 0.000 0.248 295 S C 0.682 175.285 174.600 0.005 0.000 1.162 295 S CA 0.719 58.920 58.200 0.001 0.000 1.185 295 S CB -0.830 nan 63.200 nan 0.000 0.833 295 S HN 1.464 nan 8.310 nan 0.000 0.472 296 c N 0.000 118.600 118.600 0.001 0.000 2.653 296 c HA 0.000 4.563 4.570 -0.012 0.000 0.325 296 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 296 c CB 0.000 42.504 42.510 -0.011 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568