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 3ghh_1_A DATA FIRST_RESID 40 DATA SEQUENCE NRWHGAGSTA DFQKIIQERc DTYTQTIRPG SRSRNcQAIR QAFMSAFISK DATA SEQUENCE DPcKATKEDY NSLINLAPPT VPcGQQVFWS KTKELAHEYA KRRRLMTLED DATA SEQUENCE TLLGYLADGL RWcGEPGSSD LNIWScPDWR KDcRTNYLSV FWEVLSERFA DATA SEQUENCE ESAcNTVRVV LNGSLENAFD SMSIFGRVQA PNLRPQVELE AWLVHDTGKP DATA SEQUENCE PSDScSGSSI RKLKSILDGR NVKFRcMDNL SRDQFLQR 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 40 N HA 0.000 nan 4.740 nan 0.000 0.220 40 N C 0.000 175.444 175.510 -0.109 0.000 1.280 40 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 40 N CB 0.000 38.575 38.487 0.147 0.000 1.341 41 R N -0.177 120.167 120.500 -0.260 0.000 2.161 41 R HA 0.197 4.540 4.340 0.006 0.000 0.213 41 R C 0.460 176.515 176.300 -0.409 0.000 1.055 41 R CA 0.975 56.841 56.100 -0.389 0.000 0.996 41 R CB -1.150 28.830 30.300 -0.534 0.000 0.901 41 R HN 0.522 nan 8.270 nan 0.000 0.456 42 W N -0.308 120.934 121.300 -0.098 0.000 2.112 42 W HA 0.251 4.915 4.660 0.006 0.000 0.349 42 W C 1.097 177.512 176.519 -0.173 0.000 1.289 42 W CA -0.632 56.653 57.345 -0.099 0.000 1.256 42 W CB 0.501 29.969 29.460 0.013 0.000 1.148 42 W HN 0.252 nan 8.180 nan 0.000 0.590 43 H N 1.086 120.351 119.070 0.326 0.000 2.539 43 H HA 0.147 4.707 4.556 0.006 0.000 0.269 43 H C 0.841 176.262 175.328 0.156 0.000 0.980 43 H CA 0.340 56.500 56.048 0.186 0.000 1.152 43 H CB -0.037 29.811 29.762 0.144 0.000 1.407 43 H HN 0.434 nan 8.280 nan 0.000 0.564 44 G N 0.181 109.136 108.800 0.257 0.000 2.434 44 G HA2 0.490 4.453 3.960 0.006 0.000 0.330 44 G HA3 0.490 4.453 3.960 0.006 0.000 0.330 44 G C -0.261 174.719 174.900 0.134 0.000 1.155 44 G CA -0.198 44.995 45.100 0.156 0.000 0.917 44 G HN 0.294 nan 8.290 nan 0.000 0.493 45 A N -0.177 122.697 122.820 0.089 0.000 2.483 45 A HA 0.592 4.915 4.320 0.006 0.000 0.238 45 A C 1.175 178.800 177.584 0.069 0.000 1.070 45 A CA 0.479 52.564 52.037 0.079 0.000 0.770 45 A CB -0.062 18.970 19.000 0.054 0.000 1.008 45 A HN 1.387 nan 8.150 nan 0.000 0.497 46 G N 0.713 109.562 108.800 0.081 0.000 2.667 46 G HA2 0.414 4.377 3.960 0.006 0.000 0.250 46 G HA3 0.414 4.377 3.960 0.006 0.000 0.250 46 G C 0.358 175.261 174.900 0.006 0.000 1.212 46 G CA 0.010 45.146 45.100 0.060 0.000 0.874 46 G HN 0.895 nan 8.290 nan 0.000 0.561 47 S N -0.547 115.140 115.700 -0.021 0.000 2.558 47 S HA 0.109 4.582 4.470 0.006 0.000 0.287 47 S C 0.896 175.499 174.600 0.006 0.000 1.321 47 S CA 0.009 58.191 58.200 -0.030 0.000 1.048 47 S CB 0.388 63.557 63.200 -0.051 0.000 0.844 47 S HN 0.661 nan 8.310 nan 0.000 0.512 48 T N 3.426 118.026 114.554 0.077 0.000 2.871 48 T HA 0.261 4.615 4.350 0.006 0.000 0.296 48 T C 0.620 175.372 174.700 0.087 0.000 0.998 48 T CA -0.170 61.994 62.100 0.107 0.000 1.162 48 T CB 0.175 69.163 68.868 0.199 0.000 0.947 48 T HN 0.749 nan 8.240 nan 0.000 0.536 49 A N 3.769 126.605 122.820 0.027 0.000 2.540 49 A HA 0.288 4.612 4.320 0.006 0.000 0.239 49 A C 0.904 178.504 177.584 0.026 0.000 1.061 49 A CA -0.424 51.613 52.037 -0.001 0.000 0.758 49 A CB -0.162 18.821 19.000 -0.028 0.000 0.991 49 A HN 0.958 nan 8.150 nan 0.000 0.502 50 D N 0.554 120.970 120.400 0.026 0.000 2.800 50 D HA -0.224 4.420 4.640 0.006 0.000 0.232 50 D C 0.294 176.612 176.300 0.029 0.000 1.137 50 D CA 1.232 55.243 54.000 0.018 0.000 0.718 50 D CB -1.580 39.212 40.800 -0.014 0.000 1.084 50 D HN 0.689 nan 8.370 nan 0.000 0.432 51 F N 0.928 120.833 119.950 -0.074 0.000 2.087 51 F HA -0.306 4.224 4.527 0.006 0.000 0.299 51 F C 2.436 178.141 175.800 -0.158 0.000 1.100 51 F CA 2.425 60.356 58.000 -0.115 0.000 1.226 51 F CB -0.086 38.861 39.000 -0.088 0.000 0.983 51 F HN 0.078 nan 8.300 nan 0.000 0.479 52 Q N 0.108 119.893 119.800 -0.026 0.000 2.096 52 Q HA -0.256 4.087 4.340 0.006 0.000 0.204 52 Q C 2.290 178.173 176.000 -0.195 0.000 0.982 52 Q CA 2.075 57.794 55.803 -0.140 0.000 0.850 52 Q CB -0.411 28.317 28.738 -0.017 0.000 0.901 52 Q HN 0.472 nan 8.270 nan 0.000 0.422 53 K N 1.017 121.338 120.400 -0.132 0.000 2.026 53 K HA -0.161 4.162 4.320 0.006 0.000 0.208 53 K C 1.963 178.465 176.600 -0.165 0.000 1.048 53 K CA 1.218 57.435 56.287 -0.117 0.000 0.929 53 K CB -0.095 32.362 32.500 -0.072 0.000 0.713 53 K HN 0.156 nan 8.250 nan 0.000 0.439 54 I N 1.953 122.392 120.570 -0.219 0.000 2.163 54 I HA -0.309 3.864 4.170 0.006 0.000 0.243 54 I C 2.431 178.358 176.117 -0.318 0.000 1.085 54 I CA 1.509 62.662 61.300 -0.245 0.000 1.347 54 I CB -0.485 37.361 38.000 -0.256 0.000 1.044 54 I HN 0.321 nan 8.210 nan 0.000 0.408 55 I N -1.076 119.178 120.570 -0.527 0.000 2.315 55 I HA -0.274 3.900 4.170 0.006 0.000 0.248 55 I C 2.525 178.488 176.117 -0.256 0.000 1.117 55 I CA 1.498 62.491 61.300 -0.513 0.000 1.404 55 I CB -0.623 36.845 38.000 -0.887 0.000 1.071 55 I HN 0.282 nan 8.210 nan 0.000 0.419 56 Q N 1.263 120.939 119.800 -0.207 0.000 2.079 56 Q HA -0.193 4.151 4.340 0.006 0.000 0.200 56 Q C 2.162 178.130 176.000 -0.053 0.000 0.974 56 Q CA 1.721 57.463 55.803 -0.100 0.000 0.840 56 Q CB 0.017 28.707 28.738 -0.081 0.000 0.898 56 Q HN 0.634 nan 8.270 nan 0.000 0.430 57 E N -0.124 120.039 120.200 -0.063 0.000 2.106 57 E HA -0.169 4.184 4.350 0.006 0.000 0.192 57 E C 2.118 178.739 176.600 0.033 0.000 0.984 57 E CA 0.696 57.084 56.400 -0.019 0.000 0.806 57 E CB 0.027 29.707 29.700 -0.032 0.000 0.750 57 E HN 0.279 nan 8.360 nan 0.000 0.458 58 R N 0.219 120.736 120.500 0.027 0.000 2.096 58 R HA -0.111 4.233 4.340 0.006 0.000 0.235 58 R C 2.569 179.017 176.300 0.246 0.000 1.127 58 R CA 1.101 57.307 56.100 0.177 0.000 0.968 58 R CB -0.568 29.762 30.300 0.051 0.000 0.861 58 R HN 0.250 nan 8.270 nan 0.000 0.440 59 c N 1.219 119.885 118.600 0.110 0.000 2.432 59 c HA -0.122 4.451 4.570 0.006 0.000 0.277 59 c C 1.986 176.143 174.090 0.113 0.000 1.249 59 c CA 1.042 57.435 56.329 0.106 0.000 1.725 59 c CB -0.764 41.770 42.510 0.041 0.000 2.028 59 c HN 0.458 nan 8.230 nan 0.000 0.477 60 D N 0.082 120.525 120.400 0.071 0.000 2.116 60 D HA -0.121 4.522 4.640 0.006 0.000 0.193 60 D C 2.312 178.648 176.300 0.060 0.000 0.998 60 D CA 2.112 56.143 54.000 0.053 0.000 0.836 60 D CB -0.812 40.006 40.800 0.029 0.000 0.951 60 D HN 0.497 nan 8.370 nan 0.000 0.449 61 T N -0.202 114.404 114.554 0.086 0.000 2.746 61 T HA -0.185 4.169 4.350 0.006 0.000 0.267 61 T C 1.811 176.513 174.700 0.003 0.000 1.039 61 T CA 0.939 63.078 62.100 0.065 0.000 1.142 61 T CB -0.440 68.510 68.868 0.136 0.000 0.866 61 T HN 0.223 nan 8.240 nan 0.000 0.444 62 Y N 2.086 122.318 120.300 -0.113 0.000 2.133 62 Y HA -0.190 4.362 4.550 0.003 0.000 0.287 62 Y C 2.858 178.674 175.900 -0.140 0.000 1.134 62 Y CA 1.881 59.821 58.100 -0.266 0.000 1.133 62 Y CB -0.483 37.799 38.460 -0.297 0.000 0.987 62 Y HN 0.303 nan 8.280 nan 0.000 0.502 63 T N -2.199 112.445 114.554 0.150 0.000 2.995 63 T HA -0.119 4.235 4.350 0.006 0.000 0.269 63 T C 1.436 176.130 174.700 -0.010 0.000 1.091 63 T CA 1.562 63.718 62.100 0.094 0.000 1.128 63 T CB -0.172 68.761 68.868 0.109 0.000 0.891 63 T HN 0.493 nan 8.240 nan 0.000 0.492 64 Q N 0.585 120.368 119.800 -0.029 0.000 2.394 64 Q HA 0.125 4.469 4.340 0.006 0.000 0.218 64 Q C 2.244 178.201 176.000 -0.071 0.000 0.907 64 Q CA 1.252 57.032 55.803 -0.038 0.000 0.919 64 Q CB 0.573 29.301 28.738 -0.016 0.000 1.051 64 Q HN 0.749 nan 8.270 nan 0.000 0.538 65 T N -3.271 111.220 114.554 -0.105 0.000 2.975 65 T HA 0.314 4.668 4.350 0.006 0.000 0.261 65 T C 1.465 176.056 174.700 -0.182 0.000 0.984 65 T CA -0.167 61.866 62.100 -0.113 0.000 0.911 65 T CB 0.242 69.067 68.868 -0.071 0.000 1.127 65 T HN 0.026 nan 8.240 nan 0.000 0.514 66 I N -0.062 120.318 120.570 -0.315 0.000 3.132 66 I HA 0.390 4.563 4.170 0.006 0.000 0.255 66 I C 1.359 177.191 176.117 -0.474 0.000 1.118 66 I CA -0.188 60.841 61.300 -0.451 0.000 1.463 66 I CB 0.449 38.020 38.000 -0.716 0.000 1.356 66 I HN -0.079 nan 8.210 nan 0.000 0.463 67 R N 1.919 122.058 120.500 -0.602 0.000 2.835 67 R HA 0.296 4.639 4.340 0.006 0.000 0.290 67 R C -2.459 173.732 176.300 -0.183 0.000 1.410 67 R CA -1.395 54.486 56.100 -0.365 0.000 1.590 67 R CB 0.620 30.695 30.300 -0.376 0.000 1.288 67 R HN 0.132 nan 8.270 nan 0.000 0.637 68 P HA 0.230 nan 4.420 nan 0.000 0.275 68 P C -0.088 177.184 177.300 -0.046 0.000 1.228 68 P CA 0.110 63.168 63.100 -0.071 0.000 0.786 68 P CB 2.016 33.675 31.700 -0.068 0.000 0.927 69 G N -0.400 108.387 108.800 -0.021 0.000 3.400 69 G HA2 0.622 4.586 3.960 0.006 0.000 0.167 69 G HA3 0.622 4.586 3.960 0.006 0.000 0.167 69 G C -0.127 174.771 174.900 -0.003 0.000 1.196 69 G CA 0.789 45.882 45.100 -0.011 0.000 1.174 69 G HN 0.798 nan 8.290 nan 0.000 0.681 70 S N -2.521 113.182 115.700 0.005 0.000 4.174 70 S HA 0.638 5.111 4.470 0.006 0.000 0.251 70 S C 0.204 174.814 174.600 0.018 0.000 1.183 70 S CA 1.350 59.558 58.200 0.014 0.000 1.878 70 S CB -0.783 62.428 63.200 0.018 0.000 1.408 70 S HN 2.218 nan 8.310 nan 0.000 0.259 71 R N 0.734 121.249 120.500 0.024 0.000 2.725 71 R HA 0.919 5.262 4.340 0.006 0.000 0.277 71 R C 0.000 176.317 176.300 0.028 0.000 0.987 71 R CA 0.239 56.353 56.100 0.024 0.000 0.901 71 R CB 0.478 30.794 30.300 0.026 0.000 1.207 71 R HN 2.181 nan 8.270 nan 0.000 0.463 72 S N 1.048 116.762 115.700 0.023 0.000 2.584 72 S HA 0.697 5.170 4.470 0.006 0.000 0.273 72 S C -0.058 174.560 174.600 0.030 0.000 1.311 72 S CA -0.588 57.627 58.200 0.025 0.000 1.034 72 S CB 0.765 63.975 63.200 0.018 0.000 0.939 72 S HN 0.715 nan 8.310 nan 0.000 0.513 73 R N 1.294 121.815 120.500 0.035 0.000 2.750 73 R HA 0.419 4.762 4.340 0.006 0.000 0.281 73 R C -0.773 175.546 176.300 0.031 0.000 0.972 73 R CA -0.727 55.395 56.100 0.035 0.000 0.912 73 R CB 1.402 31.730 30.300 0.046 0.000 1.187 73 R HN 0.763 nan 8.270 nan 0.000 0.464 74 N N 1.510 120.226 118.700 0.026 0.000 2.414 74 N HA 0.054 4.798 4.740 0.006 0.000 0.256 74 N C 0.199 175.724 175.510 0.024 0.000 1.029 74 N CA -0.211 52.852 53.050 0.022 0.000 0.948 74 N CB 1.115 39.612 38.487 0.017 0.000 1.102 74 N HN 0.575 nan 8.380 nan 0.000 0.496 75 c N 2.447 121.060 118.600 0.023 0.000 2.464 75 c HA -0.026 4.547 4.570 0.006 0.000 0.278 75 c C 2.625 176.722 174.090 0.011 0.000 1.375 75 c CA 0.275 56.617 56.329 0.021 0.000 1.761 75 c CB -0.784 41.739 42.510 0.022 0.000 1.944 75 c HN 0.793 nan 8.230 nan 0.000 0.509 76 Q N 1.398 121.202 119.800 0.007 0.000 2.084 76 Q HA -0.175 4.169 4.340 0.006 0.000 0.202 76 Q C 2.257 178.263 176.000 0.009 0.000 0.978 76 Q CA 2.001 57.805 55.803 0.001 0.000 0.844 76 Q CB -0.225 28.512 28.738 -0.000 0.000 0.898 76 Q HN 0.624 nan 8.270 nan 0.000 0.426 77 A N 0.702 123.531 122.820 0.015 0.000 1.902 77 A HA -0.141 4.183 4.320 0.006 0.000 0.217 77 A C 2.009 179.613 177.584 0.034 0.000 1.181 77 A CA 1.245 53.294 52.037 0.020 0.000 0.623 77 A CB -0.603 18.409 19.000 0.019 0.000 0.818 77 A HN 0.497 nan 8.150 nan 0.000 0.443 78 I N -0.979 119.616 120.570 0.041 0.000 2.179 78 I HA -0.239 3.934 4.170 0.006 0.000 0.242 78 I C 2.763 178.944 176.117 0.106 0.000 1.088 78 I CA 1.397 62.737 61.300 0.066 0.000 1.357 78 I CB -0.307 37.730 38.000 0.061 0.000 1.051 78 I HN 0.341 nan 8.210 nan 0.000 0.409 79 R N 1.142 121.679 120.500 0.062 0.000 2.091 79 R HA -0.224 4.119 4.340 0.006 0.000 0.238 79 R C 2.116 178.461 176.300 0.074 0.000 1.136 79 R CA 1.898 58.024 56.100 0.044 0.000 0.959 79 R CB -0.374 29.906 30.300 -0.033 0.000 0.856 79 R HN 0.484 nan 8.270 nan 0.000 0.437 80 Q N -0.498 119.328 119.800 0.043 0.000 2.084 80 Q HA -0.090 4.254 4.340 0.006 0.000 0.202 80 Q C 2.135 178.160 176.000 0.043 0.000 0.978 80 Q CA 1.760 57.578 55.803 0.025 0.000 0.844 80 Q CB -0.126 28.617 28.738 0.008 0.000 0.898 80 Q HN 0.445 nan 8.270 nan 0.000 0.426 81 A N 0.279 123.140 122.820 0.067 0.000 1.930 81 A HA -0.163 4.160 4.320 0.006 0.000 0.217 81 A C 1.835 179.493 177.584 0.124 0.000 1.175 81 A CA 0.853 52.929 52.037 0.066 0.000 0.627 81 A CB -0.777 18.256 19.000 0.054 0.000 0.815 81 A HN 0.426 nan 8.150 nan 0.000 0.443 82 F N -0.068 119.909 119.950 0.045 0.000 2.102 82 F HA -0.242 4.288 4.527 0.005 0.000 0.298 82 F C 2.503 178.371 175.800 0.114 0.000 1.105 82 F CA 1.548 59.609 58.000 0.102 0.000 1.239 82 F CB -0.024 38.989 39.000 0.023 0.000 0.991 82 F HN 0.117 nan 8.300 nan 0.000 0.474 83 M N -0.636 119.120 119.600 0.259 0.000 2.117 83 M HA -0.186 4.297 4.480 0.006 0.000 0.262 83 M C 2.267 178.353 176.300 -0.357 0.000 1.065 83 M CA 1.324 56.541 55.300 -0.138 0.000 1.114 83 M CB -1.565 30.961 32.600 -0.123 0.000 1.361 83 M HN 0.008 nan 8.290 nan 0.000 0.408 84 S N 0.906 116.519 115.700 -0.145 0.000 2.423 84 S HA 0.006 4.479 4.470 0.006 0.000 0.231 84 S C 2.052 176.550 174.600 -0.169 0.000 1.014 84 S CA 0.994 59.098 58.200 -0.160 0.000 0.965 84 S CB -0.316 62.838 63.200 -0.076 0.000 0.785 84 S HN 0.561 nan 8.310 nan 0.000 0.495 85 A N 0.891 123.651 122.820 -0.100 0.000 1.972 85 A HA -0.011 4.313 4.320 0.006 0.000 0.219 85 A C 1.759 179.194 177.584 -0.249 0.000 1.169 85 A CA 1.544 53.501 52.037 -0.133 0.000 0.635 85 A CB -0.478 18.440 19.000 -0.137 0.000 0.810 85 A HN 0.727 nan 8.150 nan 0.000 0.446 86 F N -2.941 116.765 119.950 -0.406 0.000 2.784 86 F HA 0.475 5.006 4.527 0.005 0.000 0.316 86 F C 0.142 175.663 175.800 -0.466 0.000 1.026 86 F CA -1.171 56.325 58.000 -0.841 0.000 1.188 86 F CB 0.159 38.705 39.000 -0.757 0.000 0.999 86 F HN -0.169 nan 8.300 nan 0.000 0.605 87 I N 2.588 122.603 120.570 -0.925 0.000 2.710 87 I HA -0.017 4.156 4.170 0.006 0.000 0.286 87 I C 1.606 177.569 176.117 -0.257 0.000 1.181 87 I CA 1.031 61.974 61.300 -0.595 0.000 1.430 87 I CB 0.403 38.054 38.000 -0.580 0.000 1.367 87 I HN 0.636 nan 8.210 nan 0.000 0.577 88 S N 3.288 118.915 115.700 -0.122 0.000 3.361 88 S HA -0.173 4.300 4.470 0.006 0.000 0.288 88 S C 0.258 174.853 174.600 -0.008 0.000 1.269 88 S CA 1.204 59.378 58.200 -0.043 0.000 0.976 88 S CB -0.790 62.377 63.200 -0.056 0.000 1.162 88 S HN 0.749 nan 8.310 nan 0.000 0.643 89 K N 0.938 121.336 120.400 -0.003 0.000 2.221 89 K HA 0.388 4.711 4.320 0.006 0.000 0.243 89 K C -0.555 176.141 176.600 0.160 0.000 0.968 89 K CA -0.909 55.419 56.287 0.067 0.000 0.846 89 K CB 0.554 33.084 32.500 0.050 0.000 1.141 89 K HN 0.155 nan 8.250 nan 0.000 0.434 90 D N 2.497 123.011 120.400 0.190 0.000 2.412 90 D HA 0.009 4.652 4.640 0.006 0.000 0.257 90 D C -1.750 174.714 176.300 0.274 0.000 1.217 90 D CA -1.590 52.535 54.000 0.210 0.000 0.897 90 D CB 0.999 41.896 40.800 0.162 0.000 1.132 90 D HN 0.124 nan 8.370 nan 0.000 0.493 91 P HA -0.004 nan 4.420 nan 0.000 0.231 91 P C 0.557 177.832 177.300 -0.041 0.000 1.158 91 P CA 0.453 63.639 63.100 0.143 0.000 0.763 91 P CB 0.287 31.943 31.700 -0.073 0.000 0.805 92 c N -1.000 117.595 118.600 -0.009 0.000 3.115 92 c HA 0.280 4.853 4.570 0.006 0.000 0.277 92 c C 1.140 175.202 174.090 -0.047 0.000 1.460 92 c CA -0.128 56.155 56.329 -0.075 0.000 1.789 92 c CB -0.898 41.596 42.510 -0.026 0.000 2.674 92 c HN 0.176 nan 8.230 nan 0.000 0.582 93 K N 0.983 121.366 120.400 -0.028 0.000 2.792 93 K HA 0.336 4.660 4.320 0.006 0.000 0.207 93 K C 0.355 176.872 176.600 -0.137 0.000 1.103 93 K CA -0.082 56.183 56.287 -0.036 0.000 1.048 93 K CB 0.853 33.378 32.500 0.041 0.000 0.777 93 K HN 0.315 nan 8.250 nan 0.000 0.468 94 A N 1.734 124.300 122.820 -0.423 0.000 2.511 94 A HA 0.197 4.520 4.320 0.006 0.000 0.242 94 A C 0.580 178.000 177.584 -0.273 0.000 1.069 94 A CA 0.328 51.898 52.037 -0.778 0.000 0.763 94 A CB -0.013 18.259 19.000 -1.213 0.000 1.001 94 A HN 0.328 nan 8.150 nan 0.000 0.498 95 T N -0.342 114.129 114.554 -0.138 0.000 2.916 95 T HA 0.485 4.838 4.350 0.006 0.000 0.292 95 T C 0.715 175.451 174.700 0.059 0.000 1.064 95 T CA -0.801 61.287 62.100 -0.021 0.000 1.011 95 T CB 1.429 70.300 68.868 0.005 0.000 1.152 95 T HN 0.566 nan 8.240 nan 0.000 0.510 96 K N 0.278 120.727 120.400 0.080 0.000 2.103 96 K HA -0.148 4.176 4.320 0.006 0.000 0.207 96 K C 1.812 178.490 176.600 0.130 0.000 1.048 96 K CA 1.760 58.123 56.287 0.127 0.000 0.930 96 K CB -0.151 32.396 32.500 0.077 0.000 0.716 96 K HN 0.612 nan 8.250 nan 0.000 0.444 97 E N 0.914 121.161 120.200 0.078 0.000 2.268 97 E HA -0.142 4.211 4.350 0.006 0.000 0.195 97 E C 1.292 177.926 176.600 0.056 0.000 0.995 97 E CA 0.927 57.364 56.400 0.063 0.000 0.836 97 E CB -0.100 29.626 29.700 0.042 0.000 0.763 97 E HN 0.224 nan 8.360 nan 0.000 0.491 98 D N -0.672 119.754 120.400 0.042 0.000 2.263 98 D HA -0.145 4.498 4.640 0.006 0.000 0.208 98 D C 0.846 177.080 176.300 -0.110 0.000 0.971 98 D CA 0.998 54.982 54.000 -0.027 0.000 0.867 98 D CB -0.020 40.788 40.800 0.012 0.000 0.929 98 D HN 0.395 nan 8.370 nan 0.000 0.492 99 Y N 0.198 120.565 120.300 0.112 0.000 2.458 99 Y HA 0.177 4.730 4.550 0.005 0.000 0.256 99 Y C 2.014 177.921 175.900 0.011 0.000 1.159 99 Y CA -0.371 57.769 58.100 0.066 0.000 1.261 99 Y CB 0.144 38.640 38.460 0.061 0.000 1.119 99 Y HN -0.077 nan 8.280 nan 0.000 0.524 100 N N -0.204 118.576 118.700 0.134 0.000 2.069 100 N HA -0.193 4.551 4.740 0.006 0.000 0.191 100 N C 1.796 177.341 175.510 0.059 0.000 1.031 100 N CA 1.801 54.899 53.050 0.079 0.000 0.852 100 N CB -0.098 38.422 38.487 0.055 0.000 1.018 100 N HN 0.220 nan 8.380 nan 0.000 0.423 101 S N 1.280 117.010 115.700 0.051 0.000 2.356 101 S HA -0.106 4.368 4.470 0.006 0.000 0.223 101 S C 1.959 176.581 174.600 0.037 0.000 1.032 101 S CA 0.620 58.841 58.200 0.036 0.000 1.005 101 S CB -0.321 62.895 63.200 0.026 0.000 0.867 101 S HN 0.218 nan 8.310 nan 0.000 0.449 102 L N 2.034 123.287 121.223 0.050 0.000 1.989 102 L HA -0.045 4.299 4.340 0.006 0.000 0.211 102 L C 1.945 178.821 176.870 0.010 0.000 1.071 102 L CA 1.691 56.548 54.840 0.028 0.000 0.749 102 L CB -0.601 41.471 42.059 0.022 0.000 0.890 102 L HN 0.305 nan 8.230 nan 0.000 0.431 103 I N -0.167 120.412 120.570 0.015 0.000 2.226 103 I HA -0.304 3.869 4.170 0.006 0.000 0.245 103 I C 1.915 178.035 176.117 0.005 0.000 1.100 103 I CA 1.185 62.477 61.300 -0.014 0.000 1.374 103 I CB -0.584 37.400 38.000 -0.027 0.000 1.057 103 I HN 0.390 nan 8.210 nan 0.000 0.413 104 N N 0.870 119.580 118.700 0.018 0.000 2.364 104 N HA -0.107 4.637 4.740 0.006 0.000 0.183 104 N C 1.821 177.343 175.510 0.020 0.000 1.022 104 N CA 1.045 54.107 53.050 0.020 0.000 0.883 104 N CB -0.241 38.260 38.487 0.022 0.000 0.965 104 N HN 0.382 nan 8.380 nan 0.000 0.438 105 L N -0.441 120.794 121.223 0.020 0.000 2.291 105 L HA 0.072 4.415 4.340 0.006 0.000 0.214 105 L C 0.409 177.293 176.870 0.023 0.000 1.120 105 L CA 0.405 55.259 54.840 0.022 0.000 0.799 105 L CB 0.016 42.090 42.059 0.024 0.000 0.925 105 L HN 0.028 nan 8.230 nan 0.000 0.446 106 A N -0.491 122.339 122.820 0.017 0.000 3.068 106 A HA 0.434 4.758 4.320 0.006 0.000 0.269 106 A C -2.686 174.906 177.584 0.013 0.000 1.259 106 A CA -0.773 51.274 52.037 0.018 0.000 0.938 106 A CB -0.084 18.920 19.000 0.007 0.000 1.433 106 A HN -0.156 nan 8.150 nan 0.000 0.664 107 P HA 0.223 nan 4.420 nan 0.000 0.268 107 P C -2.458 174.875 177.300 0.056 0.000 1.205 107 P CA -0.850 62.269 63.100 0.031 0.000 0.771 107 P CB 0.293 32.017 31.700 0.040 0.000 0.858 108 P HA 0.034 nan 4.420 nan 0.000 0.230 108 P C -0.418 177.026 177.300 0.239 0.000 1.791 108 P CA 0.095 63.282 63.100 0.146 0.000 1.020 108 P CB -0.661 31.124 31.700 0.142 0.000 1.977 109 T N -1.284 113.366 114.554 0.161 0.000 2.867 109 T HA 0.549 4.902 4.350 0.006 0.000 0.282 109 T C -0.202 174.582 174.700 0.141 0.000 1.000 109 T CA -0.709 61.467 62.100 0.128 0.000 1.042 109 T CB 1.410 70.327 68.868 0.082 0.000 0.973 109 T HN -0.064 nan 8.240 nan 0.000 0.465 110 V N 4.297 124.274 119.914 0.105 0.000 2.735 110 V HA 0.488 4.612 4.120 0.006 0.000 0.310 110 V C -2.277 173.853 176.094 0.060 0.000 1.061 110 V CA -2.138 60.227 62.300 0.109 0.000 0.913 110 V CB 1.817 33.721 31.823 0.135 0.000 1.005 110 V HN 0.847 nan 8.190 nan 0.000 0.428 111 P HA 0.091 nan 4.420 nan 0.000 0.267 111 P C -0.394 176.928 177.300 0.038 0.000 1.200 111 P CA -0.317 62.809 63.100 0.043 0.000 0.772 111 P CB 0.123 31.846 31.700 0.038 0.000 0.855 112 c N 2.470 121.090 118.600 0.033 0.000 2.538 112 c HA 0.331 4.904 4.570 0.006 0.000 0.408 112 c C 1.890 176.006 174.090 0.044 0.000 1.421 112 c CA 1.435 57.786 56.329 0.036 0.000 1.642 112 c CB -1.278 41.252 42.510 0.032 0.000 2.553 112 c HN 1.022 nan 8.230 nan 0.000 0.604 113 G N 2.792 111.627 108.800 0.058 0.000 2.179 113 G HA2 -0.258 3.705 3.960 0.006 0.000 0.260 113 G HA3 -0.258 3.705 3.960 0.006 0.000 0.260 113 G C 0.511 175.454 174.900 0.072 0.000 0.977 113 G CA 0.629 45.770 45.100 0.070 0.000 0.641 113 G HN 0.812 nan 8.290 nan 0.000 0.533 114 Q N -0.748 119.091 119.800 0.065 0.000 2.217 114 Q HA 0.208 4.552 4.340 0.006 0.000 0.217 114 Q C 1.026 177.077 176.000 0.085 0.000 0.844 114 Q CA -0.060 55.780 55.803 0.061 0.000 0.957 114 Q CB 0.587 29.353 28.738 0.047 0.000 1.127 114 Q HN 0.681 nan 8.270 nan 0.000 0.503 115 Q N 0.959 120.811 119.800 0.088 0.000 2.288 115 Q HA 0.308 4.651 4.340 0.006 0.000 0.254 115 Q C -1.269 174.821 176.000 0.150 0.000 0.932 115 Q CA -0.120 55.719 55.803 0.059 0.000 0.902 115 Q CB 1.109 29.784 28.738 -0.105 0.000 1.203 115 Q HN -0.074 nan 8.270 nan 0.000 0.415 116 V N 5.350 125.368 119.914 0.174 0.000 2.531 116 V HA 0.439 4.563 4.120 0.006 0.000 0.301 116 V C -0.869 175.377 176.094 0.254 0.000 1.034 116 V CA -0.604 61.870 62.300 0.291 0.000 0.865 116 V CB 1.136 33.151 31.823 0.320 0.000 0.995 116 V HN 0.682 nan 8.190 nan 0.000 0.424 117 F N 4.331 124.502 119.950 0.368 0.000 2.440 117 F HA 0.787 5.317 4.527 0.006 0.000 0.328 117 F C 0.077 175.993 175.800 0.193 0.000 1.070 117 F CA -0.240 57.942 58.000 0.303 0.000 1.011 117 F CB 1.582 40.743 39.000 0.268 0.000 1.226 117 F HN 0.620 nan 8.300 nan 0.000 0.491 118 W N -0.009 121.348 121.300 0.096 0.000 3.146 118 W HA 0.632 5.295 4.660 0.005 0.000 0.319 118 W C -2.055 174.404 176.519 -0.100 0.000 1.258 118 W CA -1.235 56.063 57.345 -0.078 0.000 1.189 118 W CB 1.323 30.733 29.460 -0.082 0.000 1.412 118 W HN 0.466 nan 8.180 nan 0.000 0.567 119 S N 2.464 118.228 115.700 0.108 0.000 2.689 119 S HA 0.343 4.816 4.470 0.006 0.000 0.274 119 S C 0.048 174.757 174.600 0.182 0.000 1.176 119 S CA -0.432 57.775 58.200 0.010 0.000 1.014 119 S CB 0.506 63.657 63.200 -0.082 0.000 1.071 119 S HN 0.499 nan 8.310 nan 0.000 0.478 120 K N 1.289 121.852 120.400 0.271 0.000 3.281 120 K HA -0.123 4.200 4.320 0.006 0.000 0.295 120 K C 0.310 177.013 176.600 0.172 0.000 1.233 120 K CA 1.577 57.979 56.287 0.191 0.000 0.866 120 K CB -2.907 29.642 32.500 0.082 0.000 1.265 120 K HN 0.956 nan 8.250 nan 0.000 0.482 121 T N -3.442 111.264 114.554 0.254 0.000 3.571 121 T HA 0.305 4.659 4.350 0.006 0.000 0.292 121 T C 0.962 175.547 174.700 -0.191 0.000 0.994 121 T CA -0.160 61.968 62.100 0.047 0.000 0.996 121 T CB 1.175 70.062 68.868 0.032 0.000 1.185 121 T HN 0.045 nan 8.240 nan 0.000 0.482 122 K N 2.650 122.850 120.400 -0.334 0.000 2.015 122 K HA -0.231 4.093 4.320 0.006 0.000 0.220 122 K C 2.000 178.377 176.600 -0.372 0.000 1.055 122 K CA 2.428 58.255 56.287 -0.768 0.000 0.951 122 K CB -0.421 31.830 32.500 -0.415 0.000 0.725 122 K HN 0.549 nan 8.250 nan 0.000 0.449 123 E N -0.518 119.570 120.200 -0.187 0.000 2.038 123 E HA -0.208 4.145 4.350 0.006 0.000 0.195 123 E C 2.072 178.630 176.600 -0.069 0.000 1.000 123 E CA 1.487 57.829 56.400 -0.097 0.000 0.803 123 E CB -0.251 29.410 29.700 -0.065 0.000 0.750 123 E HN 0.297 nan 8.360 nan 0.000 0.448 124 L N 0.824 122.003 121.223 -0.074 0.000 2.017 124 L HA -0.125 4.219 4.340 0.006 0.000 0.208 124 L C 2.254 179.127 176.870 0.005 0.000 1.073 124 L CA 2.298 57.130 54.840 -0.014 0.000 0.745 124 L CB -0.674 41.375 42.059 -0.016 0.000 0.894 124 L HN 0.158 nan 8.230 nan 0.000 0.432 125 A N -1.481 121.253 122.820 -0.144 0.000 1.933 125 A HA -0.224 4.100 4.320 0.006 0.000 0.218 125 A C 2.194 179.664 177.584 -0.190 0.000 1.175 125 A CA 1.733 53.675 52.037 -0.160 0.000 0.628 125 A CB -0.932 17.820 19.000 -0.414 0.000 0.814 125 A HN 0.701 nan 8.150 nan 0.000 0.444 126 H N -1.286 117.683 119.070 -0.168 0.000 2.403 126 H HA -0.058 4.502 4.556 0.005 0.000 0.298 126 H C 2.128 177.434 175.328 -0.037 0.000 1.059 126 H CA 1.645 57.627 56.048 -0.111 0.000 1.363 126 H CB -0.067 29.586 29.762 -0.182 0.000 1.410 126 H HN 0.665 nan 8.280 nan 0.000 0.528 127 E N 1.007 121.253 120.200 0.078 0.000 2.077 127 E HA -0.207 4.147 4.350 0.006 0.000 0.193 127 E C 2.157 178.790 176.600 0.056 0.000 0.989 127 E CA 1.014 57.445 56.400 0.052 0.000 0.800 127 E CB -0.445 29.279 29.700 0.039 0.000 0.746 127 E HN 0.390 nan 8.360 nan 0.000 0.452 128 Y N 0.417 120.696 120.300 -0.036 0.000 2.128 128 Y HA -0.184 4.370 4.550 0.006 0.000 0.284 128 Y C 2.042 177.904 175.900 -0.063 0.000 1.154 128 Y CA 2.040 60.096 58.100 -0.073 0.000 1.149 128 Y CB -0.857 37.619 38.460 0.028 0.000 0.976 128 Y HN 0.121 nan 8.280 nan 0.000 0.505 129 A N 0.559 123.302 122.820 -0.129 0.000 1.873 129 A HA -0.199 4.125 4.320 0.006 0.000 0.215 129 A C 2.351 179.848 177.584 -0.145 0.000 1.186 129 A CA 1.895 53.814 52.037 -0.196 0.000 0.616 129 A CB -0.855 18.133 19.000 -0.020 0.000 0.823 129 A HN 0.528 nan 8.150 nan 0.000 0.442 130 K N -1.047 119.319 120.400 -0.056 0.000 2.063 130 K HA -0.207 4.116 4.320 0.006 0.000 0.208 130 K C 2.160 178.710 176.600 -0.083 0.000 1.048 130 K CA 1.424 57.688 56.287 -0.039 0.000 0.928 130 K CB -0.098 32.401 32.500 -0.001 0.000 0.713 130 K HN 0.207 nan 8.250 nan 0.000 0.442 131 R N 0.427 120.857 120.500 -0.116 0.000 2.093 131 R HA -0.011 4.332 4.340 0.006 0.000 0.224 131 R C 2.033 178.229 176.300 -0.173 0.000 1.101 131 R CA 1.165 57.189 56.100 -0.127 0.000 0.979 131 R CB -0.467 29.764 30.300 -0.115 0.000 0.877 131 R HN 0.109 nan 8.270 nan 0.000 0.441 132 R N 0.509 120.840 120.500 -0.281 0.000 2.310 132 R HA 0.172 4.515 4.340 0.006 0.000 0.202 132 R C -0.152 176.024 176.300 -0.207 0.000 0.933 132 R CA -0.021 55.900 56.100 -0.297 0.000 1.054 132 R CB 0.097 30.080 30.300 -0.528 0.000 0.985 132 R HN 0.042 nan 8.270 nan 0.000 0.489 133 R N -0.104 120.302 120.500 -0.157 0.000 3.423 133 R HA -0.193 4.150 4.340 0.006 0.000 0.271 133 R C -0.732 175.517 176.300 -0.085 0.000 1.093 133 R CA 0.620 56.661 56.100 -0.098 0.000 0.730 133 R CB -2.735 27.519 30.300 -0.076 0.000 1.190 133 R HN 0.251 nan 8.270 nan 0.000 0.437 134 L N -0.308 120.850 121.223 -0.109 0.000 2.299 134 L HA 0.642 4.986 4.340 0.006 0.000 0.268 134 L C 0.727 177.608 176.870 0.019 0.000 1.012 134 L CA -1.126 53.681 54.840 -0.055 0.000 0.816 134 L CB 0.993 42.984 42.059 -0.113 0.000 1.355 134 L HN -0.013 nan 8.230 nan 0.000 0.457 135 M N 0.629 120.281 119.600 0.086 0.000 2.197 135 M HA 0.315 4.799 4.480 0.006 0.000 0.301 135 M C -0.400 176.034 176.300 0.223 0.000 0.987 135 M CA -0.549 54.844 55.300 0.155 0.000 0.921 135 M CB 2.106 34.812 32.600 0.178 0.000 1.569 135 M HN 0.689 nan 8.290 nan 0.000 0.431 136 T N -0.824 113.860 114.554 0.216 0.000 2.824 136 T HA 0.322 4.675 4.350 0.006 0.000 0.277 136 T C 0.870 175.609 174.700 0.065 0.000 0.975 136 T CA -0.887 61.346 62.100 0.223 0.000 0.966 136 T CB 0.999 69.988 68.868 0.201 0.000 1.054 136 T HN 0.613 nan 8.240 nan 0.000 0.533 137 L N 0.564 121.568 121.223 -0.365 0.000 2.081 137 L HA -0.049 4.295 4.340 0.006 0.000 0.212 137 L C 2.200 179.055 176.870 -0.024 0.000 1.080 137 L CA 1.930 56.329 54.840 -0.736 0.000 0.754 137 L CB -1.208 40.402 42.059 -0.747 0.000 0.893 137 L HN 0.772 nan 8.230 nan 0.000 0.433 138 E N -0.441 119.902 120.200 0.238 0.000 2.478 138 E HA -0.094 4.260 4.350 0.006 0.000 0.198 138 E C 1.189 177.984 176.600 0.326 0.000 1.046 138 E CA 0.784 57.382 56.400 0.331 0.000 0.870 138 E CB -0.173 29.705 29.700 0.296 0.000 0.818 138 E HN 0.561 nan 8.360 nan 0.000 0.527 139 D N -0.131 120.444 120.400 0.292 0.000 2.369 139 D HA -0.003 4.641 4.640 0.006 0.000 0.211 139 D C 0.400 176.900 176.300 0.332 0.000 1.077 139 D CA 0.297 54.497 54.000 0.332 0.000 0.842 139 D CB 0.251 41.211 40.800 0.267 0.000 0.947 139 D HN 0.189 nan 8.370 nan 0.000 0.509 140 T N -1.702 112.977 114.554 0.207 0.000 2.849 140 T HA 0.204 4.557 4.350 0.006 0.000 0.284 140 T C 1.577 176.164 174.700 -0.189 0.000 1.004 140 T CA -0.719 61.450 62.100 0.115 0.000 1.021 140 T CB 1.800 70.721 68.868 0.088 0.000 1.013 140 T HN -0.064 nan 8.240 nan 0.000 0.527 141 L N 0.850 121.784 121.223 -0.482 0.000 1.990 141 L HA -0.081 4.263 4.340 0.006 0.000 0.213 141 L C 2.465 179.144 176.870 -0.319 0.000 1.072 141 L CA 1.616 55.908 54.840 -0.914 0.000 0.755 141 L CB -0.481 41.281 42.059 -0.495 0.000 0.889 141 L HN 0.733 nan 8.230 nan 0.000 0.432 142 L N -0.851 120.315 121.223 -0.094 0.000 2.156 142 L HA -0.067 4.276 4.340 0.006 0.000 0.208 142 L C 2.607 179.586 176.870 0.181 0.000 1.095 142 L CA 0.915 55.798 54.840 0.071 0.000 0.770 142 L CB -1.050 41.047 42.059 0.063 0.000 0.914 142 L HN 0.416 nan 8.230 nan 0.000 0.439 143 G N -0.833 108.062 108.800 0.158 0.000 2.418 143 G HA2 -0.340 3.623 3.960 0.006 0.000 0.217 143 G HA3 -0.340 3.623 3.960 0.006 0.000 0.217 143 G C 1.494 176.618 174.900 0.374 0.000 1.158 143 G CA 0.598 45.908 45.100 0.350 0.000 0.771 143 G HN 0.331 nan 8.290 nan 0.000 0.545 144 Y N 0.646 121.000 120.300 0.089 0.000 2.200 144 Y HA -0.051 4.503 4.550 0.007 0.000 0.290 144 Y C 2.550 178.481 175.900 0.052 0.000 1.137 144 Y CA 1.007 59.155 58.100 0.079 0.000 1.163 144 Y CB -0.206 38.270 38.460 0.028 0.000 0.988 144 Y HN 0.082 nan 8.280 nan 0.000 0.518 145 L N 0.339 121.629 121.223 0.110 0.000 2.013 145 L HA -0.248 4.096 4.340 0.006 0.000 0.212 145 L C 2.555 179.342 176.870 -0.139 0.000 1.073 145 L CA 2.344 57.153 54.840 -0.052 0.000 0.753 145 L CB -1.442 40.602 42.059 -0.025 0.000 0.890 145 L HN 0.388 nan 8.230 nan 0.000 0.432 146 A N -2.117 120.715 122.820 0.019 0.000 2.147 146 A HA -0.007 4.317 4.320 0.006 0.000 0.211 146 A C 0.769 178.633 177.584 0.466 0.000 1.160 146 A CA -0.066 52.023 52.037 0.087 0.000 0.781 146 A CB -0.440 18.468 19.000 -0.153 0.000 0.842 146 A HN 0.339 nan 8.150 nan 0.000 0.475 147 D N 0.294 120.956 120.400 0.438 0.000 2.581 147 D HA 0.280 4.923 4.640 0.006 0.000 0.238 147 D C 1.386 177.788 176.300 0.170 0.000 1.145 147 D CA 1.754 55.960 54.000 0.342 0.000 0.866 147 D CB -0.118 40.758 40.800 0.127 0.000 1.151 147 D HN 0.620 nan 8.370 nan 0.000 0.500 148 G N 2.893 111.795 108.800 0.170 0.000 2.184 148 G HA2 -0.249 3.715 3.960 0.006 0.000 0.264 148 G HA3 -0.249 3.715 3.960 0.006 0.000 0.264 148 G C 0.448 175.438 174.900 0.150 0.000 0.975 148 G CA 0.518 45.674 45.100 0.093 0.000 0.642 148 G HN 0.518 nan 8.290 nan 0.000 0.536 149 L N -0.526 120.868 121.223 0.286 0.000 2.387 149 L HA 0.765 5.108 4.340 0.006 0.000 0.266 149 L C 0.901 178.001 176.870 0.383 0.000 1.059 149 L CA -0.997 54.050 54.840 0.346 0.000 0.801 149 L CB 1.124 43.440 42.059 0.428 0.000 1.223 149 L HN 0.104 nan 8.230 nan 0.000 0.456 150 R N 0.957 121.641 120.500 0.307 0.000 2.686 150 R HA 0.593 4.936 4.340 0.006 0.000 0.283 150 R C -1.815 174.529 176.300 0.074 0.000 0.978 150 R CA -0.710 55.435 56.100 0.075 0.000 0.897 150 R CB 2.252 32.550 30.300 -0.004 0.000 1.192 150 R HN 0.699 nan 8.270 nan 0.000 0.457 151 W N 0.670 121.739 121.300 -0.384 0.000 3.296 151 W HA 0.628 5.293 4.660 0.007 0.000 0.314 151 W C -1.334 174.845 176.519 -0.567 0.000 1.238 151 W CA -0.926 56.000 57.345 -0.699 0.000 1.193 151 W CB 0.575 29.143 29.460 -1.487 0.000 1.383 151 W HN 0.871 nan 8.180 nan 0.000 0.545 152 c N 1.299 119.758 118.600 -0.234 0.000 3.307 152 c HA 1.002 5.576 4.570 0.006 0.000 0.333 152 c C 0.337 174.572 174.090 0.242 0.000 1.291 152 c CA 0.038 56.323 56.329 -0.074 0.000 1.273 152 c CB 1.409 43.846 42.510 -0.122 0.000 1.580 152 c HN 1.504 nan 8.230 nan 0.000 0.481 153 G N 0.041 109.047 108.800 0.344 0.000 2.971 153 G HA2 0.778 4.742 3.960 0.006 0.000 0.235 153 G HA3 0.778 4.742 3.960 0.006 0.000 0.235 153 G C -1.327 173.702 174.900 0.215 0.000 1.351 153 G CA -0.341 44.919 45.100 0.267 0.000 1.039 153 G HN 1.194 nan 8.290 nan 0.000 0.563 154 E N -0.766 119.534 120.200 0.167 0.000 2.335 154 E HA 0.488 4.842 4.350 0.006 0.000 0.280 154 E C -2.892 173.780 176.600 0.120 0.000 0.918 154 E CA -1.562 54.948 56.400 0.183 0.000 0.765 154 E CB 2.470 32.289 29.700 0.199 0.000 1.218 154 E HN 0.171 nan 8.360 nan 0.000 0.425 155 P HA 0.204 nan 4.420 nan 0.000 0.266 155 P C 0.373 177.710 177.300 0.063 0.000 1.195 155 P CA 1.248 64.397 63.100 0.081 0.000 0.768 155 P CB 0.727 32.481 31.700 0.089 0.000 0.838 156 G N 0.728 109.552 108.800 0.041 0.000 2.153 156 G HA2 -0.197 3.767 3.960 0.006 0.000 0.252 156 G HA3 -0.197 3.767 3.960 0.006 0.000 0.252 156 G C 0.163 175.083 174.900 0.033 0.000 0.994 156 G CA 0.318 45.438 45.100 0.032 0.000 0.698 156 G HN 0.820 nan 8.290 nan 0.000 0.521 157 S N -0.970 114.749 115.700 0.033 0.000 2.548 157 S HA 0.672 5.146 4.470 0.006 0.000 0.276 157 S C 0.843 175.444 174.600 0.002 0.000 1.129 157 S CA 0.700 58.919 58.200 0.032 0.000 0.931 157 S CB 1.555 64.794 63.200 0.064 0.000 1.068 157 S HN 1.353 nan 8.310 nan 0.000 0.480 158 S N 2.173 117.867 115.700 -0.010 0.000 2.597 158 S HA 0.310 4.783 4.470 0.006 0.000 0.224 158 S C -0.263 174.311 174.600 -0.043 0.000 0.955 158 S CA -0.390 57.783 58.200 -0.044 0.000 0.933 158 S CB -0.287 62.889 63.200 -0.041 0.000 0.788 158 S HN 0.647 nan 8.310 nan 0.000 0.488 159 D N 1.239 121.636 120.400 -0.005 0.000 2.272 159 D HA 0.549 5.192 4.640 0.006 0.000 0.247 159 D C -0.179 176.143 176.300 0.036 0.000 0.990 159 D CA -0.649 53.358 54.000 0.012 0.000 0.931 159 D CB 1.087 41.909 40.800 0.036 0.000 1.195 159 D HN 0.076 nan 8.370 nan 0.000 0.477 160 L N 1.512 122.765 121.223 0.051 0.000 2.464 160 L HA 0.122 4.466 4.340 0.006 0.000 0.264 160 L C 0.903 177.811 176.870 0.064 0.000 1.199 160 L CA -0.115 54.788 54.840 0.105 0.000 0.818 160 L CB 0.099 42.214 42.059 0.093 0.000 1.102 160 L HN 0.242 nan 8.230 nan 0.000 0.473 161 N N 2.158 120.918 118.700 0.101 0.000 2.521 161 N HA 0.107 4.851 4.740 0.006 0.000 0.236 161 N C 0.543 176.028 175.510 -0.041 0.000 1.067 161 N CA -0.190 52.923 53.050 0.105 0.000 0.939 161 N CB 0.397 39.038 38.487 0.256 0.000 1.201 161 N HN 0.590 nan 8.380 nan 0.000 0.511 162 I N -0.141 120.233 120.570 -0.326 0.000 3.564 162 I HA 0.218 4.391 4.170 0.006 0.000 0.294 162 I C 0.474 176.368 176.117 -0.372 0.000 1.289 162 I CA -0.190 60.877 61.300 -0.388 0.000 1.325 162 I CB -0.121 37.577 38.000 -0.505 0.000 1.039 162 I HN 0.270 nan 8.210 nan 0.000 0.474 163 W N 1.797 123.146 121.300 0.081 0.000 2.601 163 W HA 0.253 4.917 4.660 0.006 0.000 0.292 163 W C 1.254 177.828 176.519 0.092 0.000 1.153 163 W CA 0.762 58.150 57.345 0.073 0.000 1.448 163 W CB -0.392 29.104 29.460 0.059 0.000 1.113 163 W HN 0.263 nan 8.180 nan 0.000 0.548 164 S N -1.255 114.672 115.700 0.379 0.000 2.565 164 S HA 0.679 5.152 4.470 0.006 0.000 0.269 164 S C -1.228 173.591 174.600 0.366 0.000 1.153 164 S CA -1.167 57.230 58.200 0.329 0.000 0.835 164 S CB 1.585 64.985 63.200 0.334 0.000 1.122 164 S HN -0.010 nan 8.310 nan 0.000 0.462 165 c N 1.668 120.395 118.600 0.212 0.000 2.898 165 c HA 0.748 5.322 4.570 0.006 0.000 0.304 165 c C -2.750 171.224 174.090 -0.194 0.000 1.237 165 c CA -1.305 54.974 56.329 -0.085 0.000 1.529 165 c CB 1.691 44.121 42.510 -0.133 0.000 2.021 165 c HN 0.776 nan 8.230 nan 0.000 0.474 166 P HA 0.089 nan 4.420 nan 0.000 0.264 166 P C -0.964 176.264 177.300 -0.121 0.000 1.193 166 P CA 0.565 63.367 63.100 -0.497 0.000 0.763 166 P CB 0.304 31.529 31.700 -0.791 0.000 0.810 167 D N 2.029 122.468 120.400 0.065 0.000 2.256 167 D HA 0.077 4.720 4.640 0.006 0.000 0.250 167 D C 0.759 177.131 176.300 0.119 0.000 1.093 167 D CA -0.401 53.670 54.000 0.118 0.000 0.882 167 D CB 0.438 41.346 40.800 0.181 0.000 1.185 167 D HN 0.336 nan 8.370 nan 0.000 0.437 168 W N 4.570 125.848 121.300 -0.037 0.000 2.321 168 W HA -0.182 4.481 4.660 0.006 0.000 0.306 168 W C 1.981 178.486 176.519 -0.023 0.000 1.217 168 W CA 1.371 58.692 57.345 -0.040 0.000 1.257 168 W CB 0.111 29.548 29.460 -0.038 0.000 1.145 168 W HN 0.486 nan 8.180 nan 0.000 0.509 169 R N 0.030 120.617 120.500 0.144 0.000 2.105 169 R HA 0.005 4.348 4.340 0.006 0.000 0.214 169 R C 2.101 178.346 176.300 -0.093 0.000 1.091 169 R CA 1.093 57.164 56.100 -0.049 0.000 1.007 169 R CB -0.246 30.154 30.300 0.166 0.000 0.912 169 R HN 0.071 nan 8.270 nan 0.000 0.450 170 K N -0.280 120.102 120.400 -0.029 0.000 2.305 170 K HA 0.000 4.324 4.320 0.006 0.000 0.199 170 K C 0.652 177.259 176.600 0.011 0.000 1.047 170 K CA 0.933 57.164 56.287 -0.095 0.000 0.976 170 K CB 0.312 32.666 32.500 -0.245 0.000 0.765 170 K HN 0.206 nan 8.250 nan 0.000 0.474 171 D N -0.730 119.715 120.400 0.075 0.000 3.234 171 D HA 0.085 4.728 4.640 0.006 0.000 0.281 171 D C 0.428 176.746 176.300 0.031 0.000 1.405 171 D CA 0.665 54.767 54.000 0.170 0.000 1.115 171 D CB 0.651 41.613 40.800 0.270 0.000 1.198 171 D HN 0.245 nan 8.370 nan 0.000 0.388 172 c N -0.415 118.136 118.600 -0.081 0.000 3.247 172 c HA 0.518 5.092 4.570 0.006 0.000 0.375 172 c C 1.149 175.096 174.090 -0.238 0.000 1.102 172 c CA -0.990 55.246 56.329 -0.155 0.000 1.227 172 c CB 1.871 44.317 42.510 -0.107 0.000 1.586 172 c HN 0.188 nan 8.230 nan 0.000 0.544 173 R N 1.079 121.368 120.500 -0.352 0.000 2.115 173 R HA -0.001 4.342 4.340 0.006 0.000 0.226 173 R C 1.333 177.596 176.300 -0.061 0.000 1.100 173 R CA 1.662 57.539 56.100 -0.372 0.000 0.980 173 R CB -0.184 29.832 30.300 -0.474 0.000 0.875 173 R HN 0.940 nan 8.270 nan 0.000 0.445 174 T N 0.839 115.332 114.554 -0.102 0.000 4.099 174 T HA 0.070 4.424 4.350 0.006 0.000 0.223 174 T C 0.048 174.646 174.700 -0.170 0.000 0.968 174 T CA -0.625 61.416 62.100 -0.100 0.000 0.966 174 T CB -0.977 67.833 68.868 -0.097 0.000 1.328 174 T HN 0.224 nan 8.240 nan 0.000 0.783 175 N N 0.113 118.729 118.700 -0.140 0.000 2.459 175 N HA 0.172 4.915 4.740 0.006 0.000 0.288 175 N C -0.088 175.315 175.510 -0.179 0.000 1.186 175 N CA -0.959 51.976 53.050 -0.191 0.000 0.917 175 N CB 1.163 39.545 38.487 -0.175 0.000 1.219 175 N HN 0.060 nan 8.380 nan 0.000 0.525 176 Y N -0.055 120.212 120.300 -0.056 0.000 2.293 176 Y HA -0.110 4.443 4.550 0.005 0.000 0.291 176 Y C 2.244 178.137 175.900 -0.011 0.000 1.137 176 Y CA 0.784 58.943 58.100 0.099 0.000 1.202 176 Y CB -0.039 38.507 38.460 0.143 0.000 0.990 176 Y HN 0.535 nan 8.280 nan 0.000 0.537 177 L N -0.816 120.197 121.223 -0.350 0.000 2.005 177 L HA -0.169 4.174 4.340 0.006 0.000 0.207 177 L C 2.268 179.119 176.870 -0.032 0.000 1.072 177 L CA 1.918 56.390 54.840 -0.614 0.000 0.744 177 L CB -0.982 40.644 42.059 -0.721 0.000 0.895 177 L HN -0.019 nan 8.230 nan 0.000 0.433 178 S N -1.040 114.684 115.700 0.040 0.000 2.368 178 S HA -0.132 4.342 4.470 0.006 0.000 0.224 178 S C 1.972 176.676 174.600 0.173 0.000 1.029 178 S CA 1.355 59.647 58.200 0.154 0.000 0.988 178 S CB -0.453 62.886 63.200 0.231 0.000 0.838 178 S HN 0.333 nan 8.310 nan 0.000 0.462 179 V N 1.574 121.576 119.914 0.146 0.000 2.358 179 V HA -0.141 3.982 4.120 0.006 0.000 0.246 179 V C 1.858 178.006 176.094 0.091 0.000 1.047 179 V CA 1.663 64.053 62.300 0.150 0.000 1.035 179 V CB -0.792 31.120 31.823 0.148 0.000 0.658 179 V HN 0.490 nan 8.190 nan 0.000 0.452 180 F N 0.200 120.064 119.950 -0.144 0.000 2.043 180 F HA -0.278 4.252 4.527 0.005 0.000 0.297 180 F C 2.027 177.589 175.800 -0.398 0.000 1.118 180 F CA 2.111 59.698 58.000 -0.687 0.000 1.202 180 F CB -0.494 38.189 39.000 -0.528 0.000 0.965 180 F HN 0.179 nan 8.300 nan 0.000 0.482 181 W N 0.832 122.126 121.300 -0.011 0.000 2.388 181 W HA -0.075 4.589 4.660 0.007 0.000 0.294 181 W C 2.457 178.874 176.519 -0.170 0.000 1.212 181 W CA 1.218 58.499 57.345 -0.106 0.000 1.271 181 W CB -0.445 29.050 29.460 0.058 0.000 1.126 181 W HN 0.081 nan 8.180 nan 0.000 0.535 182 E N -0.059 120.195 120.200 0.089 0.000 2.051 182 E HA -0.242 4.111 4.350 0.006 0.000 0.192 182 E C 2.183 178.769 176.600 -0.024 0.000 0.991 182 E CA 1.666 58.089 56.400 0.038 0.000 0.799 182 E CB -0.692 29.042 29.700 0.057 0.000 0.748 182 E HN 0.134 nan 8.360 nan 0.000 0.449 183 V N 0.951 120.806 119.914 -0.098 0.000 2.379 183 V HA -0.176 3.948 4.120 0.006 0.000 0.245 183 V C 2.164 178.148 176.094 -0.183 0.000 1.044 183 V CA 1.187 63.420 62.300 -0.112 0.000 1.036 183 V CB -0.100 31.665 31.823 -0.096 0.000 0.664 183 V HN 0.186 nan 8.190 nan 0.000 0.453 184 L N 0.245 121.233 121.223 -0.392 0.000 2.046 184 L HA -0.116 4.228 4.340 0.006 0.000 0.208 184 L C 2.655 179.479 176.870 -0.077 0.000 1.077 184 L CA 2.543 57.160 54.840 -0.371 0.000 0.747 184 L CB -0.709 40.901 42.059 -0.749 0.000 0.896 184 L HN 0.375 nan 8.230 nan 0.000 0.432 185 S N -0.741 114.956 115.700 -0.005 0.000 2.370 185 S HA -0.276 4.198 4.470 0.006 0.000 0.226 185 S C 1.867 176.594 174.600 0.211 0.000 1.033 185 S CA 1.572 59.858 58.200 0.143 0.000 1.011 185 S CB -0.351 62.922 63.200 0.121 0.000 0.852 185 S HN 0.605 nan 8.310 nan 0.000 0.457 186 E N 0.914 121.177 120.200 0.105 0.000 2.051 186 E HA -0.198 4.155 4.350 0.006 0.000 0.192 186 E C 2.197 178.864 176.600 0.110 0.000 0.991 186 E CA 0.906 57.361 56.400 0.091 0.000 0.799 186 E CB 0.012 29.736 29.700 0.040 0.000 0.748 186 E HN 0.191 nan 8.360 nan 0.000 0.449 187 R N -0.097 120.456 120.500 0.089 0.000 2.096 187 R HA -0.129 4.214 4.340 0.006 0.000 0.235 187 R C 2.278 178.680 176.300 0.170 0.000 1.127 187 R CA 0.967 57.123 56.100 0.093 0.000 0.968 187 R CB -1.029 29.299 30.300 0.048 0.000 0.861 187 R HN 0.310 nan 8.270 nan 0.000 0.440 188 F N 1.684 121.663 119.950 0.048 0.000 2.091 188 F HA -0.228 4.302 4.527 0.004 0.000 0.299 188 F C 2.300 178.214 175.800 0.190 0.000 1.103 188 F CA 1.526 59.572 58.000 0.075 0.000 1.228 188 F CB -0.503 38.524 39.000 0.046 0.000 0.984 188 F HN 0.049 nan 8.300 nan 0.000 0.477 189 A N -0.225 122.787 122.820 0.320 0.000 1.898 189 A HA -0.185 4.138 4.320 0.006 0.000 0.216 189 A C 2.127 179.776 177.584 0.108 0.000 1.181 189 A CA 1.740 53.945 52.037 0.281 0.000 0.620 189 A CB -0.872 18.258 19.000 0.217 0.000 0.819 189 A HN 0.550 nan 8.150 nan 0.000 0.442 190 E N 0.188 120.437 120.200 0.082 0.000 2.153 190 E HA -0.131 4.222 4.350 0.006 0.000 0.194 190 E C 2.073 178.691 176.600 0.031 0.000 0.988 190 E CA 1.396 57.822 56.400 0.043 0.000 0.811 190 E CB -0.120 29.604 29.700 0.041 0.000 0.746 190 E HN 0.786 nan 8.360 nan 0.000 0.466 191 S N 0.151 115.868 115.700 0.028 0.000 2.548 191 S HA 0.287 4.760 4.470 0.006 0.000 0.215 191 S C 0.892 175.485 174.600 -0.011 0.000 0.976 191 S CA -0.133 58.075 58.200 0.013 0.000 0.908 191 S CB 0.310 63.527 63.200 0.028 0.000 0.781 191 S HN 0.205 nan 8.310 nan 0.000 0.519 192 A N 1.621 124.428 122.820 -0.022 0.000 2.561 192 A HA 0.440 4.763 4.320 0.006 0.000 0.234 192 A C 0.620 178.216 177.584 0.021 0.000 1.055 192 A CA 0.094 52.127 52.037 -0.007 0.000 0.756 192 A CB -0.749 18.313 19.000 0.104 0.000 0.986 192 A HN 1.275 nan 8.150 nan 0.000 0.505 193 c N 1.898 120.516 118.600 0.030 0.000 2.985 193 c HA 0.840 5.414 4.570 0.006 0.000 0.314 193 c C 0.047 174.164 174.090 0.046 0.000 1.215 193 c CA -0.937 55.412 56.329 0.033 0.000 1.414 193 c CB 0.615 43.140 42.510 0.025 0.000 1.842 193 c HN 1.152 nan 8.230 nan 0.000 0.477 194 N N 0.597 119.322 118.700 0.043 0.000 1.217 194 N HA -0.175 4.568 4.740 0.006 0.000 0.134 194 N C -0.119 175.431 175.510 0.067 0.000 0.831 194 N CA 1.723 54.802 53.050 0.048 0.000 0.924 194 N CB -1.431 37.083 38.487 0.045 0.000 1.146 194 N HN 1.030 nan 8.380 nan 0.000 0.558 195 T N 1.933 116.534 114.554 0.078 0.000 2.794 195 T HA 0.534 4.887 4.350 0.006 0.000 0.296 195 T C 0.335 175.121 174.700 0.143 0.000 0.949 195 T CA -0.370 61.792 62.100 0.104 0.000 1.101 195 T CB 0.567 69.497 68.868 0.105 0.000 0.905 195 T HN 0.505 nan 8.240 nan 0.000 0.516 196 V N 1.953 121.975 119.914 0.180 0.000 2.960 196 V HA 0.811 4.934 4.120 0.006 0.000 0.315 196 V C -0.555 175.726 176.094 0.313 0.000 1.087 196 V CA -1.391 61.070 62.300 0.268 0.000 0.982 196 V CB 2.023 34.055 31.823 0.349 0.000 1.039 196 V HN 0.761 nan 8.190 nan 0.000 0.437 197 R N 1.080 121.823 120.500 0.405 0.000 2.803 197 R HA 0.882 5.225 4.340 0.006 0.000 0.276 197 R C -1.510 175.070 176.300 0.468 0.000 0.978 197 R CA -0.726 55.638 56.100 0.440 0.000 0.939 197 R CB 2.362 32.981 30.300 0.532 0.000 1.179 197 R HN 0.744 nan 8.270 nan 0.000 0.472 198 V N 2.679 122.814 119.914 0.368 0.000 2.709 198 V HA 0.500 4.623 4.120 0.006 0.000 0.308 198 V C -1.265 174.925 176.094 0.160 0.000 1.062 198 V CA -0.652 61.788 62.300 0.234 0.000 0.901 198 V CB 2.248 34.073 31.823 0.005 0.000 1.003 198 V HN 0.467 nan 8.190 nan 0.000 0.425 199 V N 8.010 127.982 119.914 0.096 0.000 2.347 199 V HA 0.524 4.647 4.120 0.006 0.000 0.280 199 V C -0.027 176.042 176.094 -0.043 0.000 1.021 199 V CA -0.335 61.944 62.300 -0.034 0.000 0.847 199 V CB 1.102 32.878 31.823 -0.078 0.000 0.990 199 V HN 0.703 nan 8.190 nan 0.000 0.444 200 L N 3.365 124.542 121.223 -0.075 0.000 2.303 200 L HA 0.627 4.970 4.340 0.006 0.000 0.266 200 L C 0.091 176.940 176.870 -0.036 0.000 1.011 200 L CA -0.787 54.033 54.840 -0.033 0.000 0.818 200 L CB 1.857 43.920 42.059 0.006 0.000 1.326 200 L HN 0.468 nan 8.230 nan 0.000 0.435 201 N N 0.544 119.248 118.700 0.007 0.000 2.500 201 N HA 0.165 4.908 4.740 0.006 0.000 0.236 201 N C 0.569 176.099 175.510 0.032 0.000 1.022 201 N CA -0.096 52.960 53.050 0.011 0.000 0.935 201 N CB 1.742 40.246 38.487 0.029 0.000 1.147 201 N HN 0.800 nan 8.380 nan 0.000 0.512 202 G N 1.379 110.203 108.800 0.040 0.000 2.848 202 G HA2 -0.086 3.877 3.960 0.006 0.000 0.208 202 G HA3 -0.086 3.877 3.960 0.006 0.000 0.208 202 G C 0.766 175.716 174.900 0.084 0.000 1.152 202 G CA 0.121 45.265 45.100 0.074 0.000 0.789 202 G HN 0.505 nan 8.290 nan 0.000 0.531 203 S N -0.256 115.489 115.700 0.076 0.000 2.557 203 S HA 0.366 4.839 4.470 0.006 0.000 0.223 203 S C 0.553 175.175 174.600 0.038 0.000 0.969 203 S CA -0.339 57.897 58.200 0.061 0.000 0.927 203 S CB 0.154 63.397 63.200 0.072 0.000 0.806 203 S HN 0.193 nan 8.310 nan 0.000 0.489 204 L N 0.973 122.218 121.223 0.036 0.000 2.352 204 L HA 0.402 4.746 4.340 0.006 0.000 0.269 204 L C 1.317 178.204 176.870 0.029 0.000 1.034 204 L CA -0.613 54.245 54.840 0.029 0.000 0.806 204 L CB 0.993 43.069 42.059 0.028 0.000 1.244 204 L HN 0.024 nan 8.230 nan 0.000 0.447 205 E N 0.715 120.929 120.200 0.023 0.000 2.051 205 E HA -0.143 4.210 4.350 0.006 0.000 0.192 205 E C -0.174 176.446 176.600 0.033 0.000 0.991 205 E CA 1.349 57.763 56.400 0.023 0.000 0.799 205 E CB 0.019 29.729 29.700 0.017 0.000 0.748 205 E HN 0.545 nan 8.360 nan 0.000 0.449 206 N N -0.501 118.220 118.700 0.035 0.000 2.626 206 N HA 0.280 5.024 4.740 0.006 0.000 0.249 206 N C -0.149 175.401 175.510 0.066 0.000 1.021 206 N CA -0.226 52.856 53.050 0.054 0.000 0.886 206 N CB 1.787 40.298 38.487 0.040 0.000 1.149 206 N HN 0.019 nan 8.380 nan 0.000 0.517 207 A N 1.905 124.781 122.820 0.094 0.000 1.978 207 A HA -0.133 4.191 4.320 0.006 0.000 0.220 207 A C 0.500 178.189 177.584 0.175 0.000 1.170 207 A CA 1.077 53.179 52.037 0.107 0.000 0.636 207 A CB -0.263 18.798 19.000 0.102 0.000 0.810 207 A HN 0.612 nan 8.150 nan 0.000 0.448 208 F N 1.161 121.144 119.950 0.054 0.000 2.371 208 F HA 0.466 4.997 4.527 0.005 0.000 0.363 208 F C -0.569 175.267 175.800 0.060 0.000 1.122 208 F CA -2.085 55.967 58.000 0.085 0.000 1.129 208 F CB 0.693 39.741 39.000 0.081 0.000 1.173 208 F HN 0.036 nan 8.300 nan 0.000 0.489 209 D N 3.556 123.686 120.400 -0.450 0.000 2.412 209 D HA 0.110 4.753 4.640 0.006 0.000 0.224 209 D C 0.995 176.880 176.300 -0.692 0.000 1.093 209 D CA -0.023 53.728 54.000 -0.415 0.000 0.850 209 D CB 1.419 42.095 40.800 -0.207 0.000 1.046 209 D HN 0.551 nan 8.370 nan 0.000 0.507 210 S N 3.410 118.737 115.700 -0.620 0.000 2.469 210 S HA -0.135 4.339 4.470 0.006 0.000 0.238 210 S C 1.521 175.963 174.600 -0.264 0.000 0.998 210 S CA 0.508 58.413 58.200 -0.493 0.000 0.957 210 S CB -0.125 62.958 63.200 -0.195 0.000 0.764 210 S HN 0.520 nan 8.310 nan 0.000 0.514 211 M N 2.319 121.798 119.600 -0.201 0.000 2.495 211 M HA 0.235 4.718 4.480 0.006 0.000 0.237 211 M C 1.011 177.235 176.300 -0.127 0.000 1.131 211 M CA 0.127 55.362 55.300 -0.108 0.000 1.032 211 M CB -0.672 31.901 32.600 -0.046 0.000 1.513 211 M HN 0.534 nan 8.290 nan 0.000 0.488 212 S N 0.012 115.601 115.700 -0.184 0.000 2.624 212 S HA 0.323 4.797 4.470 0.006 0.000 0.263 212 S C 1.357 175.877 174.600 -0.133 0.000 1.287 212 S CA -0.654 57.447 58.200 -0.165 0.000 0.990 212 S CB 1.223 64.338 63.200 -0.142 0.000 0.950 212 S HN 0.293 nan 8.310 nan 0.000 0.561 213 I N 0.084 120.577 120.570 -0.129 0.000 2.226 213 I HA -0.110 4.064 4.170 0.006 0.000 0.245 213 I C 2.165 178.272 176.117 -0.017 0.000 1.100 213 I CA 1.540 62.789 61.300 -0.085 0.000 1.374 213 I CB -0.422 37.509 38.000 -0.114 0.000 1.057 213 I HN 0.731 nan 8.210 nan 0.000 0.413 214 F N 1.739 121.613 119.950 -0.128 0.000 2.102 214 F HA -0.121 4.409 4.527 0.005 0.000 0.298 214 F C 2.269 178.075 175.800 0.010 0.000 1.105 214 F CA 1.775 59.755 58.000 -0.034 0.000 1.239 214 F CB -0.724 38.267 39.000 -0.014 0.000 0.991 214 F HN -0.039 nan 8.300 nan 0.000 0.474 215 G N -0.514 108.184 108.800 -0.170 0.000 2.430 215 G HA2 -0.183 3.781 3.960 0.006 0.000 0.216 215 G HA3 -0.183 3.781 3.960 0.006 0.000 0.216 215 G C 1.770 176.560 174.900 -0.183 0.000 1.146 215 G CA 0.610 45.523 45.100 -0.311 0.000 0.793 215 G HN 0.397 nan 8.290 nan 0.000 0.537 216 R N -0.864 119.542 120.500 -0.156 0.000 2.146 216 R HA 0.241 4.584 4.340 0.006 0.000 0.206 216 R C 1.879 178.134 176.300 -0.075 0.000 1.049 216 R CA 0.616 56.658 56.100 -0.096 0.000 1.029 216 R CB 0.246 30.502 30.300 -0.072 0.000 0.949 216 R HN 0.187 nan 8.270 nan 0.000 0.471 217 V N 0.168 120.037 119.914 -0.075 0.000 3.151 217 V HA 0.077 4.200 4.120 0.006 0.000 0.241 217 V C 1.800 177.865 176.094 -0.049 0.000 1.173 217 V CA 0.653 62.930 62.300 -0.039 0.000 1.154 217 V CB 0.560 32.384 31.823 0.001 0.000 0.898 217 V HN 0.262 nan 8.190 nan 0.000 0.473 218 Q N 0.401 120.145 119.800 -0.092 0.000 2.084 218 Q HA 0.087 4.430 4.340 0.006 0.000 0.194 218 Q C 2.444 178.257 176.000 -0.311 0.000 0.969 218 Q CA 1.321 57.073 55.803 -0.085 0.000 0.829 218 Q CB -0.322 28.487 28.738 0.118 0.000 0.904 218 Q HN 0.540 nan 8.270 nan 0.000 0.464 219 A N 1.969 124.418 122.820 -0.618 0.000 1.892 219 A HA -0.145 4.179 4.320 0.006 0.000 0.218 219 A C -0.497 176.899 177.584 -0.314 0.000 1.188 219 A CA 1.500 53.179 52.037 -0.596 0.000 0.631 219 A CB -1.583 16.978 19.000 -0.730 0.000 0.822 219 A HN 0.247 nan 8.150 nan 0.000 0.447 220 P HA -0.002 nan 4.420 nan 0.000 0.237 220 P C 0.187 177.424 177.300 -0.104 0.000 1.178 220 P CA 1.089 64.108 63.100 -0.136 0.000 0.766 220 P CB -0.151 31.493 31.700 -0.094 0.000 0.876 221 N N -1.824 116.814 118.700 -0.103 0.000 2.184 221 N HA 0.087 4.830 4.740 0.006 0.000 0.206 221 N C -0.204 175.273 175.510 -0.054 0.000 1.151 221 N CA -0.402 52.615 53.050 -0.056 0.000 0.878 221 N CB 0.011 38.486 38.487 -0.019 0.000 1.014 221 N HN -0.028 nan 8.380 nan 0.000 0.512 222 L N 2.357 123.516 121.223 -0.107 0.000 2.578 222 L HA 0.009 4.352 4.340 0.006 0.000 0.279 222 L C 0.783 177.618 176.870 -0.058 0.000 1.227 222 L CA 0.411 55.188 54.840 -0.105 0.000 0.900 222 L CB 0.015 41.960 42.059 -0.190 0.000 1.144 222 L HN 0.165 nan 8.230 nan 0.000 0.496 223 R N 6.135 126.620 120.500 -0.025 0.000 2.537 223 R HA 0.063 4.406 4.340 0.006 0.000 0.281 223 R C -2.192 174.096 176.300 -0.021 0.000 0.988 223 R CA -1.034 55.058 56.100 -0.013 0.000 1.077 223 R CB 0.212 30.514 30.300 0.003 0.000 0.932 223 R HN 0.473 nan 8.270 nan 0.000 0.409 224 P HA 0.032 nan 4.420 nan 0.000 0.271 224 P C -0.835 176.459 177.300 -0.010 0.000 1.218 224 P CA 0.187 63.274 63.100 -0.021 0.000 0.780 224 P CB 0.686 32.374 31.700 -0.019 0.000 0.901 225 Q N -2.469 117.326 119.800 -0.009 0.000 2.374 225 Q HA -0.176 4.168 4.340 0.006 0.000 0.218 225 Q C 0.335 176.340 176.000 0.009 0.000 0.691 225 Q CA 0.598 56.401 55.803 0.000 0.000 1.340 225 Q CB -2.285 26.454 28.738 0.001 0.000 1.498 225 Q HN 0.487 nan 8.270 nan 0.000 0.739 226 V N -1.669 118.251 119.914 0.010 0.000 3.264 226 V HA 0.391 4.514 4.120 0.006 0.000 0.304 226 V C 0.360 176.473 176.094 0.032 0.000 1.086 226 V CA -0.298 62.017 62.300 0.025 0.000 1.090 226 V CB 1.468 33.310 31.823 0.031 0.000 1.112 226 V HN 0.182 nan 8.190 nan 0.000 0.472 227 E N 1.602 121.832 120.200 0.050 0.000 2.199 227 E HA 0.596 4.950 4.350 0.006 0.000 0.269 227 E C -1.102 175.550 176.600 0.087 0.000 0.899 227 E CA -0.616 55.819 56.400 0.059 0.000 0.772 227 E CB 2.487 32.216 29.700 0.049 0.000 1.155 227 E HN 0.742 nan 8.360 nan 0.000 0.408 228 L N 2.434 123.723 121.223 0.110 0.000 2.333 228 L HA 0.386 4.729 4.340 0.006 0.000 0.280 228 L C -0.977 175.964 176.870 0.118 0.000 1.004 228 L CA -0.401 54.533 54.840 0.155 0.000 0.820 228 L CB 1.059 43.231 42.059 0.187 0.000 1.247 228 L HN 0.525 nan 8.230 nan 0.000 0.416 229 E N 4.665 124.919 120.200 0.091 0.000 2.133 229 E HA 0.592 4.945 4.350 0.006 0.000 0.274 229 E C -0.892 175.673 176.600 -0.057 0.000 0.930 229 E CA -0.713 55.641 56.400 -0.077 0.000 0.770 229 E CB 1.940 31.640 29.700 -0.001 0.000 1.104 229 E HN 0.669 nan 8.360 nan 0.000 0.403 230 A N 3.399 126.069 122.820 -0.250 0.000 2.324 230 A HA 0.578 4.901 4.320 0.006 0.000 0.330 230 A C -1.533 175.806 177.584 -0.410 0.000 1.165 230 A CA -0.622 51.347 52.037 -0.115 0.000 0.813 230 A CB 0.482 19.555 19.000 0.121 0.000 1.197 230 A HN 0.625 nan 8.150 nan 0.000 0.484 231 W N 2.222 123.451 121.300 -0.119 0.000 2.475 231 W HA 0.555 5.218 4.660 0.005 0.000 0.320 231 W C -1.092 175.256 176.519 -0.284 0.000 1.022 231 W CA -0.433 56.773 57.345 -0.230 0.000 1.240 231 W CB 1.441 30.647 29.460 -0.424 0.000 1.328 231 W HN 0.333 nan 8.180 nan 0.000 0.439 232 L N 4.667 125.881 121.223 -0.016 0.000 2.255 232 L HA 0.473 4.816 4.340 0.006 0.000 0.289 232 L C -0.122 176.725 176.870 -0.039 0.000 1.046 232 L CA -0.551 54.274 54.840 -0.025 0.000 0.816 232 L CB 0.587 42.657 42.059 0.019 0.000 1.197 232 L HN 0.137 nan 8.230 nan 0.000 0.427 233 V N 2.930 122.773 119.914 -0.118 0.000 2.495 233 V HA 0.478 4.601 4.120 0.006 0.000 0.298 233 V C -0.395 175.662 176.094 -0.062 0.000 1.031 233 V CA -0.837 61.362 62.300 -0.168 0.000 0.871 233 V CB 1.535 33.127 31.823 -0.386 0.000 0.988 233 V HN 0.898 nan 8.190 nan 0.000 0.432 234 H N 0.934 119.990 119.070 -0.023 0.000 2.573 234 H HA 0.644 5.204 4.556 0.006 0.000 0.351 234 H C -0.574 174.756 175.328 0.003 0.000 1.163 234 H CA -1.135 54.909 56.048 -0.006 0.000 1.205 234 H CB 0.765 30.529 29.762 0.004 0.000 1.605 234 H HN 0.505 nan 8.280 nan 0.000 0.525 235 D N 1.187 121.675 120.400 0.147 0.000 2.443 235 D HA -0.062 4.581 4.640 0.006 0.000 0.234 235 D C 1.022 177.403 176.300 0.135 0.000 1.172 235 D CA 0.449 54.504 54.000 0.092 0.000 0.878 235 D CB 0.744 41.593 40.800 0.081 0.000 1.204 235 D HN 0.771 nan 8.370 nan 0.000 0.453 236 T N 0.624 115.213 114.554 0.058 0.000 2.624 236 T HA -0.176 4.178 4.350 0.006 0.000 0.266 236 T C 1.298 176.059 174.700 0.102 0.000 1.050 236 T CA 2.414 64.541 62.100 0.046 0.000 1.163 236 T CB -0.154 68.731 68.868 0.028 0.000 0.861 236 T HN 0.746 nan 8.240 nan 0.000 0.443 237 G N -0.167 108.703 108.800 0.117 0.000 4.241 237 G HA2 0.044 4.008 3.960 0.006 0.000 0.193 237 G HA3 0.044 4.008 3.960 0.006 0.000 0.193 237 G C -0.812 174.140 174.900 0.086 0.000 1.789 237 G CA -0.047 45.111 45.100 0.097 0.000 1.025 237 G HN 0.565 nan 8.290 nan 0.000 0.346 238 K N 0.255 120.719 120.400 0.108 0.000 2.675 238 K HA 0.436 4.760 4.320 0.006 0.000 0.280 238 K C -3.381 173.151 176.600 -0.113 0.000 0.993 238 K CA -1.396 54.902 56.287 0.018 0.000 0.863 238 K CB 2.407 34.925 32.500 0.030 0.000 1.438 238 K HN 0.211 nan 8.250 nan 0.000 0.389 239 P HA 0.214 nan 4.420 nan 0.000 0.271 239 P C -2.544 174.593 177.300 -0.270 0.000 1.218 239 P CA -1.218 61.726 63.100 -0.259 0.000 0.780 239 P CB -0.422 31.200 31.700 -0.129 0.000 0.901 240 P HA 0.094 nan 4.420 nan 0.000 0.267 240 P C 0.374 177.632 177.300 -0.070 0.000 1.200 240 P CA 0.342 63.337 63.100 -0.175 0.000 0.772 240 P CB 0.254 31.879 31.700 -0.124 0.000 0.855 241 S N -0.421 115.267 115.700 -0.019 0.000 2.523 241 S HA 0.116 4.589 4.470 0.006 0.000 0.217 241 S C 0.170 174.777 174.600 0.011 0.000 0.996 241 S CA 0.259 58.457 58.200 -0.004 0.000 0.921 241 S CB -0.016 63.188 63.200 0.006 0.000 0.829 241 S HN 0.557 nan 8.310 nan 0.000 0.495 242 D N 0.345 120.758 120.400 0.021 0.000 2.583 242 D HA 0.607 5.250 4.640 0.006 0.000 0.248 242 D C -0.930 175.391 176.300 0.035 0.000 1.209 242 D CA -0.216 53.804 54.000 0.033 0.000 0.848 242 D CB 2.074 42.903 40.800 0.048 0.000 1.431 242 D HN 0.160 nan 8.370 nan 0.000 0.436 243 S N -0.557 115.165 115.700 0.037 0.000 2.705 243 S HA 0.329 4.803 4.470 0.006 0.000 0.280 243 S C 0.668 175.290 174.600 0.037 0.000 1.174 243 S CA -0.534 57.685 58.200 0.031 0.000 0.823 243 S CB 0.821 64.032 63.200 0.018 0.000 1.162 243 S HN 0.514 nan 8.310 nan 0.000 0.487 244 c N 1.082 119.695 118.600 0.022 0.000 2.437 244 c HA 0.127 4.700 4.570 0.006 0.000 0.283 244 c C 2.476 176.591 174.090 0.041 0.000 1.424 244 c CA 0.983 57.330 56.329 0.030 0.000 1.782 244 c CB -1.562 40.931 42.510 -0.029 0.000 1.833 244 c HN 0.855 nan 8.230 nan 0.000 0.532 245 S N -0.104 115.611 115.700 0.025 0.000 2.548 245 S HA 0.178 4.652 4.470 0.006 0.000 0.215 245 S C 1.243 175.859 174.600 0.027 0.000 0.976 245 S CA 0.133 58.346 58.200 0.023 0.000 0.908 245 S CB -0.009 63.198 63.200 0.011 0.000 0.781 245 S HN 0.721 nan 8.310 nan 0.000 0.519 246 G N 0.930 109.751 108.800 0.035 0.000 2.664 246 G HA2 0.238 4.202 3.960 0.006 0.000 0.242 246 G HA3 0.238 4.202 3.960 0.006 0.000 0.242 246 G C 0.791 175.716 174.900 0.041 0.000 1.225 246 G CA -0.374 44.748 45.100 0.037 0.000 0.849 246 G HN 0.265 nan 8.290 nan 0.000 0.581 247 S N 0.098 115.821 115.700 0.040 0.000 2.359 247 S HA -0.233 4.240 4.470 0.006 0.000 0.224 247 S C 2.863 177.501 174.600 0.063 0.000 1.035 247 S CA 1.921 60.145 58.200 0.041 0.000 1.018 247 S CB -0.411 62.811 63.200 0.036 0.000 0.876 247 S HN 0.909 nan 8.310 nan 0.000 0.448 248 S N 1.804 117.560 115.700 0.094 0.000 2.382 248 S HA -0.053 4.420 4.470 0.006 0.000 0.228 248 S C 1.786 176.491 174.600 0.176 0.000 1.027 248 S CA 0.902 59.208 58.200 0.177 0.000 0.991 248 S CB -0.533 62.781 63.200 0.191 0.000 0.823 248 S HN 0.350 nan 8.310 nan 0.000 0.469 249 I N 2.161 122.787 120.570 0.095 0.000 2.439 249 I HA -0.009 4.164 4.170 0.006 0.000 0.251 249 I C 2.755 178.823 176.117 -0.081 0.000 1.139 249 I CA 0.985 62.291 61.300 0.010 0.000 1.438 249 I CB -1.202 36.854 38.000 0.094 0.000 1.085 249 I HN 0.385 nan 8.210 nan 0.000 0.427 250 R N 0.869 121.355 120.500 -0.023 0.000 2.120 250 R HA -0.159 4.185 4.340 0.006 0.000 0.234 250 R C 2.196 178.434 176.300 -0.103 0.000 1.123 250 R CA 1.067 57.138 56.100 -0.049 0.000 0.975 250 R CB -0.175 30.119 30.300 -0.010 0.000 0.866 250 R HN 0.361 nan 8.270 nan 0.000 0.446 251 K N 0.488 120.849 120.400 -0.065 0.000 2.057 251 K HA -0.149 4.175 4.320 0.006 0.000 0.207 251 K C 2.014 178.455 176.600 -0.265 0.000 1.049 251 K CA 1.041 57.297 56.287 -0.052 0.000 0.931 251 K CB -0.215 32.369 32.500 0.141 0.000 0.714 251 K HN 0.016 nan 8.250 nan 0.000 0.440 252 L N 1.918 122.774 121.223 -0.611 0.000 2.017 252 L HA -0.183 4.161 4.340 0.006 0.000 0.208 252 L C 2.125 178.527 176.870 -0.781 0.000 1.073 252 L CA 1.873 56.060 54.840 -1.089 0.000 0.745 252 L CB -0.433 40.804 42.059 -1.370 0.000 0.894 252 L HN 0.016 nan 8.230 nan 0.000 0.432 253 K N -1.199 118.791 120.400 -0.683 0.000 2.103 253 K HA -0.196 4.127 4.320 0.006 0.000 0.207 253 K C 2.337 178.740 176.600 -0.329 0.000 1.048 253 K CA 1.477 57.416 56.287 -0.579 0.000 0.930 253 K CB -0.284 32.050 32.500 -0.276 0.000 0.716 253 K HN 0.449 nan 8.250 nan 0.000 0.444 254 S N 0.447 115.997 115.700 -0.250 0.000 2.368 254 S HA -0.102 4.372 4.470 0.006 0.000 0.225 254 S C 1.865 176.365 174.600 -0.168 0.000 1.030 254 S CA 1.222 59.326 58.200 -0.160 0.000 0.999 254 S CB -0.255 62.880 63.200 -0.108 0.000 0.844 254 S HN 0.365 nan 8.310 nan 0.000 0.459 255 I N 1.332 121.771 120.570 -0.218 0.000 2.226 255 I HA -0.183 3.990 4.170 0.006 0.000 0.245 255 I C 2.176 178.168 176.117 -0.208 0.000 1.100 255 I CA 1.141 62.322 61.300 -0.197 0.000 1.374 255 I CB -0.360 37.506 38.000 -0.223 0.000 1.057 255 I HN 0.314 nan 8.210 nan 0.000 0.413 256 L N 0.025 121.081 121.223 -0.279 0.000 2.093 256 L HA -0.195 4.149 4.340 0.006 0.000 0.208 256 L C 2.146 178.932 176.870 -0.140 0.000 1.085 256 L CA 1.041 55.744 54.840 -0.228 0.000 0.755 256 L CB -0.787 41.093 42.059 -0.299 0.000 0.904 256 L HN 0.232 nan 8.230 nan 0.000 0.435 257 D N 0.609 120.930 120.400 -0.132 0.000 2.123 257 D HA -0.166 4.478 4.640 0.006 0.000 0.196 257 D C 2.157 178.416 176.300 -0.069 0.000 0.992 257 D CA 1.650 55.603 54.000 -0.079 0.000 0.833 257 D CB -0.388 40.369 40.800 -0.071 0.000 0.954 257 D HN 0.357 nan 8.370 nan 0.000 0.455 258 G N 0.347 109.098 108.800 -0.082 0.000 2.448 258 G HA2 -0.221 3.743 3.960 0.006 0.000 0.219 258 G HA3 -0.221 3.743 3.960 0.006 0.000 0.219 258 G C 1.481 176.343 174.900 -0.062 0.000 1.127 258 G CA 0.210 45.270 45.100 -0.066 0.000 0.766 258 G HN 0.142 nan 8.290 nan 0.000 0.552 259 R N 0.160 120.615 120.500 -0.076 0.000 2.334 259 R HA 0.090 4.433 4.340 0.006 0.000 0.220 259 R C 0.707 176.977 176.300 -0.050 0.000 0.917 259 R CA -0.054 56.006 56.100 -0.067 0.000 1.073 259 R CB -0.713 29.534 30.300 -0.088 0.000 1.056 259 R HN 0.331 nan 8.270 nan 0.000 0.506 260 N N 0.664 119.338 118.700 -0.044 0.000 2.727 260 N HA -0.162 4.581 4.740 0.006 0.000 0.249 260 N C -1.402 174.094 175.510 -0.023 0.000 1.048 260 N CA 0.406 53.439 53.050 -0.028 0.000 0.714 260 N CB -1.092 37.382 38.487 -0.021 0.000 0.959 260 N HN -0.024 nan 8.380 nan 0.000 0.544 261 V N 1.560 121.456 119.914 -0.030 0.000 2.347 261 V HA 0.255 4.379 4.120 0.006 0.000 0.280 261 V C 0.756 176.863 176.094 0.021 0.000 1.021 261 V CA -0.839 61.453 62.300 -0.013 0.000 0.847 261 V CB 1.493 33.292 31.823 -0.039 0.000 0.990 261 V HN 0.142 nan 8.190 nan 0.000 0.444 262 K N 4.197 124.620 120.400 0.039 0.000 2.448 262 K HA 0.278 4.601 4.320 0.006 0.000 0.278 262 K C -0.801 175.878 176.600 0.132 0.000 1.009 262 K CA 0.168 56.493 56.287 0.063 0.000 0.995 262 K CB 0.504 33.023 32.500 0.032 0.000 0.917 262 K HN 0.507 nan 8.250 nan 0.000 0.481 263 F N 3.113 123.027 119.950 -0.059 0.000 2.507 263 F HA 0.372 4.902 4.527 0.005 0.000 0.328 263 F C -0.827 174.921 175.800 -0.086 0.000 1.136 263 F CA -0.831 57.123 58.000 -0.075 0.000 0.930 263 F CB 1.185 40.131 39.000 -0.091 0.000 1.166 263 F HN 0.328 nan 8.300 nan 0.000 0.436 264 R N 5.149 125.269 120.500 -0.633 0.000 2.480 264 R HA 0.599 4.942 4.340 0.006 0.000 0.306 264 R C -1.609 174.096 176.300 -0.991 0.000 0.958 264 R CA -0.738 54.957 56.100 -0.675 0.000 0.861 264 R CB 1.766 31.845 30.300 -0.369 0.000 1.171 264 R HN 0.735 nan 8.270 nan 0.000 0.445 265 c N 4.547 122.599 118.600 -0.914 0.000 2.408 265 c HA 0.694 5.268 4.570 0.006 0.000 0.321 265 c C -1.064 172.715 174.090 -0.519 0.000 1.245 265 c CA -0.591 55.289 56.329 -0.749 0.000 1.523 265 c CB 0.861 43.006 42.510 -0.608 0.000 2.178 265 c HN 0.767 nan 8.230 nan 0.000 0.488 266 M N 5.632 124.897 119.600 -0.558 0.000 2.465 266 M HA 0.587 5.070 4.480 0.006 0.000 0.316 266 M C -0.446 175.752 176.300 -0.171 0.000 1.121 266 M CA 0.036 55.084 55.300 -0.420 0.000 0.934 266 M CB 1.925 34.068 32.600 -0.763 0.000 1.692 266 M HN 0.863 nan 8.290 nan 0.000 0.444 267 D N -0.343 120.030 120.400 -0.045 0.000 2.895 267 D HA 0.389 5.033 4.640 0.006 0.000 0.320 267 D C -0.576 175.780 176.300 0.093 0.000 1.249 267 D CA -0.712 53.308 54.000 0.033 0.000 0.997 267 D CB 0.167 40.975 40.800 0.013 0.000 1.430 267 D HN 0.511 nan 8.370 nan 0.000 0.558 268 N N -1.338 117.440 118.700 0.129 0.000 2.725 268 N HA -0.158 4.585 4.740 0.006 0.000 0.251 268 N C -1.427 174.223 175.510 0.233 0.000 1.031 268 N CA 0.503 53.662 53.050 0.182 0.000 0.720 268 N CB -1.256 37.289 38.487 0.097 0.000 0.930 268 N HN 0.480 nan 8.380 nan 0.000 0.543 269 L N 0.334 121.685 121.223 0.213 0.000 2.386 269 L HA 0.474 4.818 4.340 0.006 0.000 0.271 269 L C 0.643 177.337 176.870 -0.294 0.000 0.993 269 L CA -0.824 54.065 54.840 0.082 0.000 0.819 269 L CB 1.844 44.000 42.059 0.161 0.000 1.294 269 L HN 0.315 nan 8.230 nan 0.000 0.414 270 S N 2.266 117.723 115.700 -0.405 0.000 2.624 270 S HA 0.255 4.729 4.470 0.006 0.000 0.263 270 S C 1.072 175.540 174.600 -0.220 0.000 1.287 270 S CA -0.474 57.347 58.200 -0.632 0.000 0.990 270 S CB 1.420 64.448 63.200 -0.287 0.000 0.950 270 S HN 0.776 nan 8.310 nan 0.000 0.561 271 R N 0.592 120.995 120.500 -0.163 0.000 2.094 271 R HA -0.190 4.153 4.340 0.006 0.000 0.239 271 R C 1.111 177.431 176.300 0.033 0.000 1.137 271 R CA 2.416 58.509 56.100 -0.011 0.000 0.943 271 R CB -0.797 29.493 30.300 -0.017 0.000 0.850 271 R HN 0.783 nan 8.270 nan 0.000 0.433 272 D N 0.251 120.644 120.400 -0.012 0.000 2.097 272 D HA -0.167 4.476 4.640 0.006 0.000 0.195 272 D C 2.109 178.398 176.300 -0.019 0.000 0.989 272 D CA 1.302 55.293 54.000 -0.015 0.000 0.827 272 D CB -0.374 40.417 40.800 -0.014 0.000 0.966 272 D HN 0.438 nan 8.370 nan 0.000 0.456 273 Q N -0.565 119.232 119.800 -0.006 0.000 2.096 273 Q HA -0.161 4.182 4.340 0.006 0.000 0.204 273 Q C 2.086 178.097 176.000 0.019 0.000 0.982 273 Q CA 0.892 56.701 55.803 0.010 0.000 0.850 273 Q CB -0.244 28.514 28.738 0.033 0.000 0.901 273 Q HN 0.282 nan 8.270 nan 0.000 0.422 274 F N 1.257 121.134 119.950 -0.123 0.000 2.075 274 F HA -0.156 4.374 4.527 0.005 0.000 0.297 274 F C 1.661 177.324 175.800 -0.229 0.000 1.113 274 F CA 1.295 59.175 58.000 -0.200 0.000 1.218 274 F CB -0.308 38.557 39.000 -0.225 0.000 0.984 274 F HN -0.053 nan 8.300 nan 0.000 0.472 275 L N -0.002 120.991 121.223 -0.383 0.000 2.456 275 L HA -0.158 4.186 4.340 0.006 0.000 0.224 275 L C 2.147 178.845 176.870 -0.288 0.000 1.148 275 L CA 0.862 55.451 54.840 -0.419 0.000 0.825 275 L CB -0.647 41.307 42.059 -0.174 0.000 0.937 275 L HN 0.332 nan 8.230 nan 0.000 0.450 276 Q N -0.451 119.221 119.800 -0.213 0.000 2.354 276 Q HA 0.086 4.430 4.340 0.006 0.000 0.203 276 Q C 0.389 176.294 176.000 -0.157 0.000 0.933 276 Q CA 0.445 56.163 55.803 -0.142 0.000 0.901 276 Q CB 0.523 29.216 28.738 -0.075 0.000 1.007 276 Q HN 0.505 nan 8.270 nan 0.000 0.495 277 R N 0.000 120.360 120.500 -0.233 0.000 2.786 277 R HA 0.000 4.343 4.340 0.006 0.000 0.208 277 R CA 0.000 55.973 56.100 -0.212 0.000 0.921 277 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 277 R HN 0.000 nan 8.270 nan 0.000 0.535