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 2i66_1_A 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 VEVHNLQPEK 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 0.000 176.253 176.300 -0.078 0.000 0.893 45 R CA 0.000 55.922 56.100 -0.297 0.000 0.921 45 R CB 0.000 30.086 30.300 -0.357 0.000 0.687 46 W N 1.753 123.055 121.300 0.003 0.000 3.290 46 W HA 0.232 4.786 4.660 -0.177 0.000 0.287 46 W C 0.483 177.002 176.519 0.001 0.000 1.288 46 W CA -0.385 56.962 57.345 0.004 0.000 1.725 46 W CB 0.379 29.840 29.460 0.002 0.000 1.103 46 W HN 0.374 nan 8.180 nan 0.000 0.670 47 R N 0.762 121.014 120.500 -0.413 0.000 2.533 47 R HA 0.328 4.561 4.340 -0.178 0.000 0.288 47 R C -0.527 175.615 176.300 -0.263 0.000 1.039 47 R CA -0.651 55.294 56.100 -0.257 0.000 0.909 47 R CB 1.353 31.506 30.300 -0.245 0.000 1.195 47 R HN -0.148 nan 8.270 nan 0.000 0.438 48 Q N 1.644 121.356 119.800 -0.146 0.000 2.212 48 Q HA 0.264 4.497 4.340 -0.178 0.000 0.238 48 Q C 0.496 176.381 176.000 -0.193 0.000 0.955 48 Q CA -0.494 55.225 55.803 -0.139 0.000 0.906 48 Q CB 1.658 30.368 28.738 -0.047 0.000 1.215 48 Q HN 0.738 nan 8.270 nan 0.000 0.478 49 T N -0.035 114.349 114.554 -0.284 0.000 2.737 49 T HA -0.083 4.161 4.350 -0.178 0.000 0.265 49 T C 0.144 174.466 174.700 -0.630 0.000 1.038 49 T CA 1.278 63.038 62.100 -0.567 0.000 1.144 49 T CB -0.048 68.326 68.868 -0.823 0.000 0.866 49 T HN 0.442 nan 8.240 nan 0.000 0.434 50 W N -0.084 121.197 121.300 -0.031 0.000 2.578 50 W HA 0.482 5.039 4.660 -0.170 0.000 0.364 50 W C 1.236 177.746 176.519 -0.015 0.000 1.144 50 W CA -0.971 56.361 57.345 -0.021 0.000 1.242 50 W CB 1.013 30.458 29.460 -0.026 0.000 1.382 50 W HN -0.245 nan 8.180 nan 0.000 0.625 51 S N 0.196 116.067 115.700 0.285 0.000 2.524 51 S HA 0.145 4.508 4.470 -0.178 0.000 0.216 51 S C 0.619 175.292 174.600 0.121 0.000 0.987 51 S CA 0.055 58.346 58.200 0.152 0.000 0.909 51 S CB -0.091 63.184 63.200 0.124 0.000 0.781 51 S HN 0.553 nan 8.310 nan 0.000 0.521 52 G N 2.222 111.099 108.800 0.130 0.000 2.462 52 G HA2 0.540 4.393 3.960 -0.178 0.000 0.319 52 G HA3 0.540 4.393 3.960 -0.178 0.000 0.319 52 G C -3.102 171.837 174.900 0.064 0.000 1.171 52 G CA -1.784 43.358 45.100 0.071 0.000 0.920 52 G HN 0.015 nan 8.290 nan 0.000 0.499 53 P HA 0.175 nan 4.420 nan 0.000 0.267 53 P C 0.714 178.028 177.300 0.024 0.000 1.200 53 P CA 0.107 63.230 63.100 0.038 0.000 0.772 53 P CB 0.767 32.485 31.700 0.029 0.000 0.855 54 G N 1.305 110.134 108.800 0.049 0.000 2.563 54 G HA2 0.253 4.106 3.960 -0.178 0.000 0.283 54 G HA3 0.253 4.106 3.960 -0.178 0.000 0.283 54 G C -0.490 174.415 174.900 0.009 0.000 1.309 54 G CA -0.364 44.761 45.100 0.041 0.000 1.022 54 G HN 0.392 nan 8.290 nan 0.000 0.501 55 T N 1.046 115.570 114.554 -0.049 0.000 2.934 55 T HA 0.230 4.473 4.350 -0.178 0.000 0.306 55 T C 0.795 175.580 174.700 0.143 0.000 1.042 55 T CA 0.308 62.339 62.100 -0.116 0.000 1.145 55 T CB 0.295 68.919 68.868 -0.406 0.000 0.982 55 T HN 0.474 nan 8.240 nan 0.000 0.544 56 T N 4.526 119.161 114.554 0.135 0.000 2.933 56 T HA 0.081 4.324 4.350 -0.178 0.000 0.306 56 T C 0.758 175.676 174.700 0.363 0.000 1.045 56 T CA -0.276 61.969 62.100 0.243 0.000 1.143 56 T CB 0.053 69.086 68.868 0.276 0.000 1.003 56 T HN 0.592 nan 8.240 nan 0.000 0.540 57 K N 3.221 123.769 120.400 0.247 0.000 2.485 57 K HA 0.109 4.322 4.320 -0.178 0.000 0.277 57 K C 0.323 177.013 176.600 0.150 0.000 0.990 57 K CA -0.410 55.965 56.287 0.147 0.000 0.994 57 K CB 0.320 32.838 32.500 0.030 0.000 0.906 57 K HN 0.525 nan 8.250 nan 0.000 0.488 58 R N 0.915 121.466 120.500 0.085 0.000 3.516 58 R HA -0.240 3.993 4.340 -0.178 0.000 0.271 58 R C 0.387 176.750 176.300 0.106 0.000 1.098 58 R CA 0.734 56.869 56.100 0.058 0.000 0.732 58 R CB -2.206 28.081 30.300 -0.023 0.000 1.152 58 R HN 0.810 nan 8.270 nan 0.000 0.455 59 F N 1.812 121.832 119.950 0.116 0.000 2.063 59 F HA -0.164 4.251 4.527 -0.187 0.000 0.298 59 F C -0.576 175.056 175.800 -0.280 0.000 1.109 59 F CA 2.111 60.109 58.000 -0.002 0.000 1.212 59 F CB -0.860 38.212 39.000 0.121 0.000 0.973 59 F HN 0.085 nan 8.300 nan 0.000 0.480 60 P HA -0.162 nan 4.420 nan 0.000 0.215 60 P C 1.326 178.020 177.300 -1.010 0.000 1.157 60 P CA 2.186 64.534 63.100 -1.253 0.000 0.868 60 P CB -0.033 31.258 31.700 -0.681 0.000 0.788 61 E N -1.162 118.723 120.200 -0.525 0.000 2.077 61 E HA -0.123 4.120 4.350 -0.178 0.000 0.193 61 E C 2.002 178.402 176.600 -0.333 0.000 0.989 61 E CA 1.605 57.789 56.400 -0.361 0.000 0.800 61 E CB -1.286 28.291 29.700 -0.205 0.000 0.746 61 E HN 0.207 nan 8.360 nan 0.000 0.452 62 T N 0.126 114.484 114.554 -0.326 0.000 2.708 62 T HA -0.114 4.129 4.350 -0.178 0.000 0.266 62 T C 2.006 176.505 174.700 -0.334 0.000 1.037 62 T CA 1.212 63.157 62.100 -0.258 0.000 1.146 62 T CB -0.282 68.485 68.868 -0.168 0.000 0.865 62 T HN -0.029 nan 8.240 nan 0.000 0.435 63 V N 1.227 120.793 119.914 -0.579 0.000 2.358 63 V HA -0.089 3.925 4.120 -0.178 0.000 0.246 63 V C 2.404 178.315 176.094 -0.305 0.000 1.047 63 V CA 1.188 63.172 62.300 -0.526 0.000 1.035 63 V CB -0.621 30.699 31.823 -0.837 0.000 0.658 63 V HN 0.287 nan 8.190 nan 0.000 0.452 64 L N 0.560 121.547 121.223 -0.393 0.000 2.017 64 L HA -0.121 4.112 4.340 -0.178 0.000 0.208 64 L C 2.520 179.321 176.870 -0.115 0.000 1.073 64 L CA 2.330 57.032 54.840 -0.231 0.000 0.745 64 L CB -0.867 41.002 42.059 -0.318 0.000 0.894 64 L HN 0.254 nan 8.230 nan 0.000 0.432 65 A N -0.712 122.032 122.820 -0.127 0.000 1.908 65 A HA -0.238 3.975 4.320 -0.178 0.000 0.218 65 A C 2.412 180.018 177.584 0.036 0.000 1.181 65 A CA 1.859 53.868 52.037 -0.045 0.000 0.627 65 A CB -0.559 18.408 19.000 -0.055 0.000 0.818 65 A HN 0.460 nan 8.150 nan 0.000 0.445 66 R N -1.329 119.195 120.500 0.041 0.000 2.096 66 R HA -0.154 4.079 4.340 -0.178 0.000 0.235 66 R C 2.371 178.843 176.300 0.287 0.000 1.127 66 R CA 1.406 57.633 56.100 0.212 0.000 0.968 66 R CB -0.856 29.491 30.300 0.078 0.000 0.861 66 R HN 0.678 nan 8.270 nan 0.000 0.440 67 c N 0.309 118.996 118.600 0.145 0.000 2.453 67 c HA -0.053 4.411 4.570 -0.178 0.000 0.277 67 c C 2.636 176.812 174.090 0.143 0.000 1.262 67 c CA 0.588 57.002 56.329 0.143 0.000 1.718 67 c CB -0.714 41.847 42.510 0.084 0.000 2.031 67 c HN 0.276 nan 8.230 nan 0.000 0.480 68 V N 1.383 121.352 119.914 0.093 0.000 2.255 68 V HA -0.249 3.764 4.120 -0.178 0.000 0.247 68 V C 2.639 178.789 176.094 0.092 0.000 1.051 68 V CA 2.457 64.802 62.300 0.073 0.000 1.018 68 V CB -0.893 30.953 31.823 0.037 0.000 0.641 68 V HN 0.597 nan 8.190 nan 0.000 0.445 69 K N -0.972 119.498 120.400 0.118 0.000 2.009 69 K HA -0.261 3.952 4.320 -0.178 0.000 0.210 69 K C 2.264 178.909 176.600 0.076 0.000 1.049 69 K CA 2.228 58.579 56.287 0.106 0.000 0.929 69 K CB -0.410 32.190 32.500 0.165 0.000 0.714 69 K HN 0.514 nan 8.250 nan 0.000 0.440 70 Y N 1.588 121.883 120.300 -0.009 0.000 2.114 70 Y HA -0.291 4.155 4.550 -0.173 0.000 0.282 70 Y C 2.504 178.438 175.900 0.057 0.000 1.165 70 Y CA 2.684 60.736 58.100 -0.080 0.000 1.148 70 Y CB -0.508 37.843 38.460 -0.182 0.000 0.972 70 Y HN 0.328 nan 8.280 nan 0.000 0.504 71 T N -2.721 111.967 114.554 0.223 0.000 2.995 71 T HA -0.108 4.135 4.350 -0.178 0.000 0.269 71 T C 1.472 176.209 174.700 0.061 0.000 1.091 71 T CA 1.412 63.607 62.100 0.158 0.000 1.128 71 T CB -0.305 68.640 68.868 0.130 0.000 0.891 71 T HN 0.486 nan 8.240 nan 0.000 0.492 72 E N 0.740 120.956 120.200 0.028 0.000 2.072 72 E HA 0.092 4.335 4.350 -0.178 0.000 0.190 72 E C 2.053 178.613 176.600 -0.066 0.000 0.982 72 E CA 0.926 57.320 56.400 -0.010 0.000 0.803 72 E CB -0.149 29.547 29.700 -0.007 0.000 0.755 72 E HN 0.532 nan 8.360 nan 0.000 0.453 73 I N 0.051 120.541 120.570 -0.132 0.000 2.333 73 I HA -0.125 3.938 4.170 -0.178 0.000 0.246 73 I C 0.389 176.260 176.117 -0.410 0.000 1.106 73 I CA 0.629 61.760 61.300 -0.283 0.000 1.411 73 I CB 0.018 37.788 38.000 -0.384 0.000 1.082 73 I HN 0.016 nan 8.210 nan 0.000 0.420 74 H N 2.085 120.962 119.070 -0.322 0.000 2.690 74 H HA 0.137 4.590 4.556 -0.171 0.000 0.289 74 H C -1.597 173.673 175.328 -0.096 0.000 1.089 74 H CA -1.846 54.040 56.048 -0.270 0.000 1.299 74 H CB 0.495 29.948 29.762 -0.516 0.000 1.405 74 H HN 0.008 nan 8.280 nan 0.000 0.463 75 P HA -0.203 nan 4.420 nan 0.000 0.218 75 P C 1.225 178.575 177.300 0.084 0.000 1.149 75 P CA 1.074 64.195 63.100 0.034 0.000 0.817 75 P CB 0.531 32.234 31.700 0.005 0.000 0.785 76 E N -0.333 119.930 120.200 0.105 0.000 2.338 76 E HA -0.110 4.133 4.350 -0.178 0.000 0.197 76 E C 1.222 177.947 176.600 0.208 0.000 1.007 76 E CA 0.983 57.457 56.400 0.123 0.000 0.849 76 E CB -0.552 29.210 29.700 0.102 0.000 0.774 76 E HN 0.219 nan 8.360 nan 0.000 0.506 77 M N 0.333 120.066 119.600 0.221 0.000 2.356 77 M HA 0.255 4.628 4.480 -0.178 0.000 0.262 77 M C 1.546 177.959 176.300 0.187 0.000 1.097 77 M CA -0.110 55.329 55.300 0.232 0.000 0.991 77 M CB -0.142 32.622 32.600 0.273 0.000 1.450 77 M HN 0.022 nan 8.290 nan 0.000 0.495 78 R N 0.815 121.433 120.500 0.196 0.000 2.185 78 R HA -0.192 4.042 4.340 -0.178 0.000 0.247 78 R C 1.862 178.254 176.300 0.154 0.000 1.159 78 R CA 1.681 57.867 56.100 0.144 0.000 0.988 78 R CB -0.313 30.059 30.300 0.120 0.000 0.871 78 R HN 0.586 nan 8.270 nan 0.000 0.458 79 H N -1.707 117.393 119.070 0.050 0.000 2.622 79 H HA 0.176 4.625 4.556 -0.178 0.000 0.269 79 H C 0.310 175.666 175.328 0.046 0.000 0.977 79 H CA -0.249 55.824 56.048 0.041 0.000 1.179 79 H CB -0.315 29.468 29.762 0.034 0.000 1.458 79 H HN -0.161 nan 8.280 nan 0.000 0.531 80 V N 2.914 122.548 119.914 -0.467 0.000 2.673 80 V HA -0.076 3.937 4.120 -0.178 0.000 0.303 80 V C 0.660 176.678 176.094 -0.127 0.000 1.046 80 V CA 0.390 62.472 62.300 -0.365 0.000 1.126 80 V CB 1.066 32.766 31.823 -0.206 0.000 0.934 80 V HN 0.405 nan 8.190 nan 0.000 0.487 81 D N 3.635 123.985 120.400 -0.083 0.000 2.359 81 D HA 0.138 4.671 4.640 -0.178 0.000 0.230 81 D C 0.692 176.999 176.300 0.012 0.000 1.118 81 D CA -0.315 53.676 54.000 -0.015 0.000 0.844 81 D CB 1.410 42.210 40.800 0.000 0.000 1.059 81 D HN 0.622 nan 8.370 nan 0.000 0.493 82 c N 2.938 121.556 118.600 0.030 0.000 2.446 82 c HA -0.099 4.364 4.570 -0.178 0.000 0.279 82 c C 2.400 176.548 174.090 0.097 0.000 1.366 82 c CA 0.278 56.642 56.329 0.058 0.000 1.763 82 c CB -0.540 41.999 42.510 0.048 0.000 1.929 82 c HN 0.692 nan 8.230 nan 0.000 0.509 83 Q N 1.659 121.510 119.800 0.084 0.000 2.084 83 Q HA -0.136 4.097 4.340 -0.178 0.000 0.202 83 Q C 2.191 178.267 176.000 0.127 0.000 0.978 83 Q CA 2.342 58.218 55.803 0.122 0.000 0.844 83 Q CB -0.407 28.380 28.738 0.082 0.000 0.898 83 Q HN 0.600 nan 8.270 nan 0.000 0.426 84 S N -0.864 114.880 115.700 0.073 0.000 2.383 84 S HA -0.101 4.263 4.470 -0.178 0.000 0.227 84 S C 1.928 176.560 174.600 0.053 0.000 1.026 84 S CA 1.126 59.353 58.200 0.045 0.000 0.981 84 S CB -0.361 62.852 63.200 0.022 0.000 0.818 84 S HN 0.258 nan 8.310 nan 0.000 0.472 85 V N 1.378 121.341 119.914 0.082 0.000 2.295 85 V HA -0.181 3.832 4.120 -0.178 0.000 0.246 85 V C 1.950 178.157 176.094 0.188 0.000 1.049 85 V CA 1.611 63.977 62.300 0.111 0.000 1.024 85 V CB -0.671 31.218 31.823 0.111 0.000 0.648 85 V HN 0.731 nan 8.190 nan 0.000 0.447 86 W N 1.240 122.556 121.300 0.027 0.000 2.338 86 W HA -0.216 4.333 4.660 -0.185 0.000 0.304 86 W C 2.081 178.622 176.519 0.036 0.000 1.212 86 W CA 1.927 59.274 57.345 0.005 0.000 1.264 86 W CB -0.223 29.196 29.460 -0.069 0.000 1.142 86 W HN 0.353 nan 8.180 nan 0.000 0.512 87 D N 0.686 120.975 120.400 -0.184 0.000 2.149 87 D HA -0.163 4.371 4.640 -0.178 0.000 0.198 87 D C 2.316 178.453 176.300 -0.272 0.000 0.990 87 D CA 2.058 55.880 54.000 -0.297 0.000 0.839 87 D CB -0.775 39.963 40.800 -0.103 0.000 0.948 87 D HN 0.217 nan 8.370 nan 0.000 0.460 88 A N -0.034 122.707 122.820 -0.133 0.000 1.968 88 A HA -0.099 4.115 4.320 -0.178 0.000 0.217 88 A C 1.992 179.542 177.584 -0.058 0.000 1.169 88 A CA 0.529 52.516 52.037 -0.084 0.000 0.638 88 A CB -0.655 18.329 19.000 -0.027 0.000 0.812 88 A HN 0.147 nan 8.150 nan 0.000 0.446 89 F N 0.707 120.529 119.950 -0.214 0.000 2.084 89 F HA -0.051 4.367 4.527 -0.182 0.000 0.296 89 F C 2.169 177.816 175.800 -0.256 0.000 1.111 89 F CA 1.773 59.695 58.000 -0.131 0.000 1.224 89 F CB -0.384 38.536 39.000 -0.133 0.000 0.991 89 F HN 0.126 nan 8.300 nan 0.000 0.471 90 K N -0.155 119.942 120.400 -0.504 0.000 2.074 90 K HA -0.179 4.034 4.320 -0.178 0.000 0.209 90 K C 2.250 178.496 176.600 -0.590 0.000 1.048 90 K CA 1.446 57.224 56.287 -0.847 0.000 0.926 90 K CB -0.952 30.840 32.500 -1.180 0.000 0.713 90 K HN 0.434 nan 8.250 nan 0.000 0.444 91 G N 0.226 108.805 108.800 -0.369 0.000 2.470 91 G HA2 -0.237 3.616 3.960 -0.178 0.000 0.220 91 G HA3 -0.237 3.616 3.960 -0.178 0.000 0.220 91 G C 1.468 176.240 174.900 -0.213 0.000 1.121 91 G CA 0.932 45.877 45.100 -0.259 0.000 0.766 91 G HN 0.417 nan 8.290 nan 0.000 0.553 92 A N 0.571 123.279 122.820 -0.187 0.000 1.930 92 A HA 0.177 4.391 4.320 -0.178 0.000 0.217 92 A C 1.987 179.517 177.584 -0.089 0.000 1.175 92 A CA 1.686 53.562 52.037 -0.267 0.000 0.627 92 A CB -0.335 18.284 19.000 -0.634 0.000 0.815 92 A HN 0.883 nan 8.150 nan 0.000 0.443 93 F N -3.066 116.830 119.950 -0.090 0.000 2.834 93 F HA 0.492 4.916 4.527 -0.171 0.000 0.332 93 F C 0.117 175.932 175.800 0.025 0.000 1.056 93 F CA -1.106 56.903 58.000 0.015 0.000 1.178 93 F CB 0.269 39.382 39.000 0.189 0.000 1.037 93 F HN -0.178 nan 8.300 nan 0.000 0.580 94 I N 2.476 122.681 120.570 -0.609 0.000 2.648 94 I HA 0.059 4.122 4.170 -0.178 0.000 0.284 94 I C 1.099 177.117 176.117 -0.165 0.000 1.153 94 I CA 0.511 61.562 61.300 -0.415 0.000 1.426 94 I CB 0.491 38.196 38.000 -0.492 0.000 1.381 94 I HN 0.517 nan 8.210 nan 0.000 0.571 95 S N 2.912 118.562 115.700 -0.084 0.000 3.228 95 S HA -0.178 4.185 4.470 -0.178 0.000 0.282 95 S C 0.237 174.860 174.600 0.039 0.000 1.286 95 S CA 0.972 59.134 58.200 -0.064 0.000 1.066 95 S CB -1.010 62.127 63.200 -0.106 0.000 1.277 95 S HN 0.697 nan 8.310 nan 0.000 0.661 96 K N 0.858 121.333 120.400 0.124 0.000 2.267 96 K HA 0.404 4.617 4.320 -0.178 0.000 0.246 96 K C -0.168 176.624 176.600 0.320 0.000 0.954 96 K CA -0.888 55.551 56.287 0.253 0.000 0.824 96 K CB 0.905 33.498 32.500 0.155 0.000 1.167 96 K HN 0.232 nan 8.250 nan 0.000 0.431 97 H N 4.385 123.629 119.070 0.290 0.000 2.929 97 H HA 0.043 4.492 4.556 -0.179 0.000 0.317 97 H C -1.829 173.547 175.328 0.080 0.000 1.031 97 H CA -1.353 54.803 56.048 0.179 0.000 1.466 97 H CB 1.135 30.885 29.762 -0.021 0.000 1.482 97 H HN 0.338 nan 8.280 nan 0.000 0.561 98 P HA 0.017 nan 4.420 nan 0.000 0.245 98 P C 0.505 177.751 177.300 -0.090 0.000 1.212 98 P CA 0.297 63.358 63.100 -0.065 0.000 0.774 98 P CB -0.099 31.438 31.700 -0.272 0.000 0.999 99 c N -0.611 118.111 118.600 0.202 0.000 2.884 99 c HA 0.270 4.733 4.570 -0.178 0.000 0.287 99 c C 1.025 175.125 174.090 0.016 0.000 1.310 99 c CA 0.137 56.490 56.329 0.040 0.000 1.725 99 c CB -1.500 41.029 42.510 0.032 0.000 2.060 99 c HN 0.164 nan 8.230 nan 0.000 0.618 100 D N 0.727 121.167 120.400 0.067 0.000 2.895 100 D HA 0.241 4.774 4.640 -0.178 0.000 0.350 100 D C -0.079 176.249 176.300 0.047 0.000 1.389 100 D CA 0.030 54.039 54.000 0.014 0.000 0.812 100 D CB -0.044 40.734 40.800 -0.036 0.000 1.164 100 D HN 0.090 nan 8.370 nan 0.000 0.455 101 I N 1.213 121.820 120.570 0.061 0.000 2.499 101 I HA 0.357 4.420 4.170 -0.178 0.000 0.296 101 I C 1.117 177.284 176.117 0.083 0.000 0.992 101 I CA -0.375 60.973 61.300 0.080 0.000 1.297 101 I CB 1.186 39.261 38.000 0.125 0.000 1.410 101 I HN 0.103 nan 8.210 nan 0.000 0.507 102 T N 0.542 115.142 114.554 0.076 0.000 2.888 102 T HA 0.410 4.653 4.350 -0.178 0.000 0.288 102 T C 0.689 175.465 174.700 0.127 0.000 1.063 102 T CA -0.696 61.452 62.100 0.080 0.000 1.010 102 T CB 2.135 71.029 68.868 0.043 0.000 1.214 102 T HN 0.560 nan 8.240 nan 0.000 0.533 103 E N 0.176 120.446 120.200 0.117 0.000 2.204 103 E HA -0.126 4.117 4.350 -0.178 0.000 0.194 103 E C 1.643 178.313 176.600 0.116 0.000 0.989 103 E CA 1.083 57.567 56.400 0.141 0.000 0.824 103 E CB -0.010 29.736 29.700 0.077 0.000 0.756 103 E HN 0.704 nan 8.360 nan 0.000 0.477 104 E N 1.020 121.257 120.200 0.061 0.000 2.153 104 E HA -0.162 4.082 4.350 -0.178 0.000 0.194 104 E C 1.592 178.197 176.600 0.009 0.000 0.988 104 E CA 0.875 57.294 56.400 0.032 0.000 0.811 104 E CB -0.009 29.700 29.700 0.015 0.000 0.746 104 E HN 0.179 nan 8.360 nan 0.000 0.466 105 D N -0.371 120.015 120.400 -0.023 0.000 2.182 105 D HA -0.164 4.370 4.640 -0.178 0.000 0.201 105 D C 0.984 177.162 176.300 -0.203 0.000 0.986 105 D CA 1.106 55.024 54.000 -0.137 0.000 0.847 105 D CB -0.065 40.604 40.800 -0.218 0.000 0.942 105 D HN 0.369 nan 8.370 nan 0.000 0.467 106 Y N 0.624 120.935 120.300 0.018 0.000 2.461 106 Y HA 0.034 4.494 4.550 -0.150 0.000 0.277 106 Y C 2.193 178.065 175.900 -0.047 0.000 1.182 106 Y CA -0.208 57.882 58.100 -0.017 0.000 1.276 106 Y CB 0.427 38.872 38.460 -0.025 0.000 1.087 106 Y HN -0.176 nan 8.280 nan 0.000 0.519 107 Q N 0.111 119.956 119.800 0.076 0.000 2.079 107 Q HA -0.091 4.142 4.340 -0.178 0.000 0.200 107 Q C -0.630 175.381 176.000 0.018 0.000 0.974 107 Q CA 1.186 57.012 55.803 0.038 0.000 0.840 107 Q CB -1.673 27.078 28.738 0.022 0.000 0.898 107 Q HN 0.397 nan 8.270 nan 0.000 0.430 108 P HA -0.155 nan 4.420 nan 0.000 0.216 108 P C 1.575 178.874 177.300 -0.000 0.000 1.153 108 P CA 0.863 63.960 63.100 -0.006 0.000 0.858 108 P CB -0.078 31.607 31.700 -0.025 0.000 0.789 109 L N -1.788 119.442 121.223 0.011 0.000 2.056 109 L HA -0.096 4.137 4.340 -0.178 0.000 0.207 109 L C 2.110 178.972 176.870 -0.013 0.000 1.078 109 L CA 1.971 56.812 54.840 0.002 0.000 0.749 109 L CB -1.136 40.921 42.059 -0.002 0.000 0.901 109 L HN -0.125 nan 8.230 nan 0.000 0.433 110 M N -0.371 119.224 119.600 -0.009 0.000 2.108 110 M HA -0.240 4.133 4.480 -0.178 0.000 0.261 110 M C 2.279 178.569 176.300 -0.015 0.000 1.066 110 M CA 1.632 56.913 55.300 -0.031 0.000 1.107 110 M CB -1.214 31.369 32.600 -0.030 0.000 1.356 110 M HN 0.337 nan 8.290 nan 0.000 0.406 111 K N 0.621 121.019 120.400 -0.003 0.000 2.026 111 K HA -0.137 4.076 4.320 -0.178 0.000 0.208 111 K C 2.030 178.634 176.600 0.007 0.000 1.048 111 K CA 1.216 57.506 56.287 0.005 0.000 0.929 111 K CB -0.143 32.361 32.500 0.007 0.000 0.713 111 K HN 0.264 nan 8.250 nan 0.000 0.439 112 L N -0.168 121.056 121.223 0.001 0.000 2.131 112 L HA -0.093 4.140 4.340 -0.178 0.000 0.210 112 L C 2.100 178.963 176.870 -0.011 0.000 1.092 112 L CA 1.271 56.109 54.840 -0.003 0.000 0.759 112 L CB -0.276 41.781 42.059 -0.003 0.000 0.903 112 L HN 0.366 nan 8.230 nan 0.000 0.435 113 G N -1.427 107.362 108.800 -0.017 0.000 3.371 113 G HA2 0.010 3.863 3.960 -0.178 0.000 0.248 113 G HA3 0.010 3.863 3.960 -0.178 0.000 0.248 113 G C 0.449 175.340 174.900 -0.015 0.000 1.161 113 G CA -0.217 44.865 45.100 -0.030 0.000 0.796 113 G HN 0.077 nan 8.290 nan 0.000 0.539 114 T N 0.984 115.542 114.554 0.006 0.000 2.849 114 T HA 0.187 4.430 4.350 -0.178 0.000 0.289 114 T C -0.077 174.648 174.700 0.041 0.000 1.010 114 T CA 0.943 63.057 62.100 0.024 0.000 1.161 114 T CB 0.510 69.399 68.868 0.034 0.000 0.989 114 T HN 0.519 nan 8.240 nan 0.000 0.523 115 Q N 2.687 122.512 119.800 0.042 0.000 2.327 115 Q HA 0.257 4.490 4.340 -0.178 0.000 0.265 115 Q C -1.174 174.855 176.000 0.048 0.000 0.993 115 Q CA -0.699 55.137 55.803 0.055 0.000 0.885 115 Q CB 1.452 30.223 28.738 0.054 0.000 1.379 115 Q HN 0.566 nan 8.270 nan 0.000 0.408 116 T N 2.417 116.993 114.554 0.035 0.000 2.901 116 T HA 0.385 4.628 4.350 -0.178 0.000 0.301 116 T C -0.033 174.657 174.700 -0.016 0.000 1.012 116 T CA -0.256 61.849 62.100 0.008 0.000 1.135 116 T CB 0.540 69.405 68.868 -0.004 0.000 0.936 116 T HN 0.445 nan 8.240 nan 0.000 0.539 117 V N 1.310 121.203 119.914 -0.035 0.000 2.656 117 V HA 0.584 4.597 4.120 -0.178 0.000 0.307 117 V C -2.880 173.121 176.094 -0.156 0.000 1.051 117 V CA -3.099 59.143 62.300 -0.097 0.000 0.893 117 V CB 1.179 33.031 31.823 0.048 0.000 0.999 117 V HN 0.524 nan 8.190 nan 0.000 0.426 118 P HA 0.137 nan 4.420 nan 0.000 0.259 118 P C 1.130 178.391 177.300 -0.065 0.000 1.211 118 P CA 0.056 63.057 63.100 -0.165 0.000 0.810 118 P CB 0.158 31.729 31.700 -0.215 0.000 0.815 119 c N 1.733 120.306 118.600 -0.046 0.000 2.432 119 c HA -0.078 4.385 4.570 -0.178 0.000 0.280 119 c C 1.618 175.699 174.090 -0.014 0.000 1.353 119 c CA 0.686 56.986 56.329 -0.050 0.000 1.766 119 c CB -1.352 41.129 42.510 -0.048 0.000 1.924 119 c HN 0.526 nan 8.230 nan 0.000 0.509 120 N N 0.702 119.421 118.700 0.032 0.000 2.322 120 N HA 0.028 4.662 4.740 -0.178 0.000 0.194 120 N C 0.543 176.134 175.510 0.133 0.000 1.126 120 N CA 0.174 53.262 53.050 0.065 0.000 0.845 120 N CB -0.511 38.015 38.487 0.065 0.000 0.976 120 N HN 0.662 nan 8.380 nan 0.000 0.475 121 K N 0.658 121.165 120.400 0.179 0.000 2.758 121 K HA 0.375 4.588 4.320 -0.178 0.000 0.208 121 K C -0.269 176.534 176.600 0.339 0.000 1.091 121 K CA -0.246 56.218 56.287 0.295 0.000 1.059 121 K CB 0.979 33.744 32.500 0.443 0.000 0.801 121 K HN 0.099 nan 8.250 nan 0.000 0.470 122 I N 2.046 122.740 120.570 0.208 0.000 2.428 122 I HA 0.148 4.211 4.170 -0.178 0.000 0.289 122 I C -0.637 175.600 176.117 0.200 0.000 1.019 122 I CA -0.940 60.464 61.300 0.174 0.000 1.351 122 I CB 0.975 38.915 38.000 -0.100 0.000 1.412 122 I HN 0.022 nan 8.210 nan 0.000 0.513 123 L N 8.290 129.692 121.223 0.298 0.000 2.343 123 L HA 0.530 4.763 4.340 -0.178 0.000 0.278 123 L C -0.878 176.180 176.870 0.314 0.000 0.996 123 L CA -0.110 54.874 54.840 0.239 0.000 0.831 123 L CB 1.087 43.313 42.059 0.279 0.000 1.232 123 L HN 0.416 nan 8.230 nan 0.000 0.413 124 L N 4.783 126.093 121.223 0.144 0.000 2.400 124 L HA 0.673 4.906 4.340 -0.178 0.000 0.264 124 L C -0.646 176.219 176.870 -0.008 0.000 1.061 124 L CA -0.664 54.209 54.840 0.054 0.000 0.799 124 L CB 1.408 43.463 42.059 -0.007 0.000 1.240 124 L HN 0.713 nan 8.230 nan 0.000 0.461 125 W N -0.349 120.883 121.300 -0.113 0.000 3.074 125 W HA 0.633 5.305 4.660 0.020 0.000 0.332 125 W C -1.670 174.754 176.519 -0.158 0.000 1.253 125 W CA -0.871 56.370 57.345 -0.173 0.000 1.180 125 W CB 1.529 30.932 29.460 -0.096 0.000 1.445 125 W HN 0.403 nan 8.180 nan 0.000 0.573 126 S N 1.123 116.960 115.700 0.228 0.000 2.668 126 S HA 0.490 4.853 4.470 -0.178 0.000 0.277 126 S C -0.081 174.687 174.600 0.281 0.000 1.170 126 S CA -0.428 57.881 58.200 0.182 0.000 0.994 126 S CB 0.787 64.030 63.200 0.072 0.000 1.051 126 S HN 0.623 nan 8.310 nan 0.000 0.484 127 R N 1.418 122.126 120.500 0.347 0.000 3.953 127 R HA -0.175 4.059 4.340 -0.178 0.000 0.340 127 R C -0.127 176.211 176.300 0.064 0.000 1.195 127 R CA 1.292 57.485 56.100 0.155 0.000 0.929 127 R CB -2.151 28.194 30.300 0.075 0.000 1.402 127 R HN 0.617 nan 8.270 nan 0.000 0.540 128 I N -0.501 120.100 120.570 0.051 0.000 2.944 128 I HA 0.135 4.198 4.170 -0.178 0.000 0.330 128 I C 1.305 177.181 176.117 -0.403 0.000 1.482 128 I CA -0.376 60.864 61.300 -0.101 0.000 0.880 128 I CB 0.249 38.245 38.000 -0.006 0.000 1.728 128 I HN 0.206 nan 8.210 nan 0.000 0.561 129 K N -0.767 119.127 120.400 -0.843 0.000 2.148 129 K HA -0.108 4.105 4.320 -0.178 0.000 0.204 129 K C 0.909 176.875 176.600 -1.057 0.000 1.050 129 K CA 1.807 57.108 56.287 -1.643 0.000 0.942 129 K CB -0.028 31.014 32.500 -2.429 0.000 0.724 129 K HN 0.204 nan 8.250 nan 0.000 0.446 130 D N 1.380 121.446 120.400 -0.558 0.000 2.117 130 D HA -0.167 4.366 4.640 -0.178 0.000 0.197 130 D C 1.867 178.070 176.300 -0.162 0.000 0.987 130 D CA 0.950 54.778 54.000 -0.288 0.000 0.829 130 D CB -0.144 40.567 40.800 -0.149 0.000 0.961 130 D HN 0.184 nan 8.370 nan 0.000 0.460 131 L N 0.330 121.476 121.223 -0.129 0.000 2.093 131 L HA -0.103 4.131 4.340 -0.178 0.000 0.208 131 L C 2.119 179.042 176.870 0.088 0.000 1.085 131 L CA 1.210 56.060 54.840 0.017 0.000 0.755 131 L CB -0.351 41.735 42.059 0.045 0.000 0.904 131 L HN -0.024 nan 8.230 nan 0.000 0.435 132 A N -0.673 122.114 122.820 -0.054 0.000 1.908 132 A HA -0.274 3.939 4.320 -0.178 0.000 0.218 132 A C 1.897 179.603 177.584 0.204 0.000 1.181 132 A CA 1.818 53.902 52.037 0.079 0.000 0.627 132 A CB -0.965 17.952 19.000 -0.138 0.000 0.818 132 A HN 0.649 nan 8.150 nan 0.000 0.445 133 H N -1.215 117.845 119.070 -0.017 0.000 2.363 133 H HA -0.076 4.354 4.556 -0.210 0.000 0.301 133 H C 2.406 177.758 175.328 0.040 0.000 1.074 133 H CA 1.154 57.209 56.048 0.011 0.000 1.354 133 H CB 0.014 29.754 29.762 -0.037 0.000 1.397 133 H HN 0.591 nan 8.280 nan 0.000 0.516 134 Q N 0.252 120.156 119.800 0.173 0.000 2.124 134 Q HA -0.172 4.061 4.340 -0.178 0.000 0.202 134 Q C 1.999 178.080 176.000 0.135 0.000 0.977 134 Q CA 1.562 57.437 55.803 0.122 0.000 0.850 134 Q CB -0.133 28.663 28.738 0.097 0.000 0.901 134 Q HN 0.459 nan 8.270 nan 0.000 0.429 135 F N 1.276 121.272 119.950 0.075 0.000 2.075 135 F HA -0.254 4.161 4.527 -0.188 0.000 0.297 135 F C 2.511 178.335 175.800 0.041 0.000 1.113 135 F CA 1.770 59.816 58.000 0.076 0.000 1.218 135 F CB -0.357 38.788 39.000 0.242 0.000 0.984 135 F HN 0.094 nan 8.300 nan 0.000 0.472 136 T N -1.855 112.557 114.554 -0.237 0.000 2.915 136 T HA -0.180 4.063 4.350 -0.178 0.000 0.269 136 T C 1.616 176.136 174.700 -0.301 0.000 1.071 136 T CA 1.401 63.247 62.100 -0.423 0.000 1.132 136 T CB -0.588 68.178 68.868 -0.170 0.000 0.878 136 T HN 0.502 nan 8.240 nan 0.000 0.479 137 Q N 0.411 120.122 119.800 -0.148 0.000 2.364 137 Q HA 0.057 4.290 4.340 -0.178 0.000 0.207 137 Q C 2.364 178.286 176.000 -0.130 0.000 0.970 137 Q CA 0.667 56.408 55.803 -0.104 0.000 0.888 137 Q CB -0.266 28.454 28.738 -0.029 0.000 0.951 137 Q HN 0.452 nan 8.270 nan 0.000 0.469 138 V N 1.229 121.036 119.914 -0.178 0.000 2.270 138 V HA -0.248 3.765 4.120 -0.178 0.000 0.245 138 V C 1.669 177.672 176.094 -0.151 0.000 1.043 138 V CA 2.246 64.455 62.300 -0.151 0.000 1.014 138 V CB -0.245 31.482 31.823 -0.160 0.000 0.645 138 V HN 0.586 nan 8.190 nan 0.000 0.447 139 Q N -1.573 118.101 119.800 -0.209 0.000 1.906 139 Q HA 0.262 4.495 4.340 -0.178 0.000 0.199 139 Q C 0.063 175.942 176.000 -0.201 0.000 0.816 139 Q CA -0.395 55.310 55.803 -0.164 0.000 0.951 139 Q CB 0.276 28.940 28.738 -0.123 0.000 1.246 139 Q HN 0.496 nan 8.270 nan 0.000 0.407 140 R N 0.772 121.093 120.500 -0.298 0.000 3.422 140 R HA -0.173 4.061 4.340 -0.178 0.000 0.267 140 R C -0.166 175.870 176.300 -0.440 0.000 1.074 140 R CA 0.964 56.819 56.100 -0.407 0.000 0.718 140 R CB -1.814 28.335 30.300 -0.251 0.000 1.157 140 R HN 0.378 nan 8.270 nan 0.000 0.440 141 D N -0.069 120.074 120.400 -0.430 0.000 2.178 141 D HA -0.021 4.513 4.640 -0.178 0.000 0.202 141 D C 0.891 177.082 176.300 -0.183 0.000 0.974 141 D CA 1.450 55.306 54.000 -0.241 0.000 0.841 141 D CB 0.205 40.887 40.800 -0.198 0.000 0.953 141 D HN 0.399 nan 8.370 nan 0.000 0.478 142 M N -1.239 118.146 119.600 -0.358 0.000 2.704 142 M HA 0.407 4.780 4.480 -0.178 0.000 0.284 142 M C -1.354 174.603 176.300 -0.572 0.000 1.275 142 M CA -0.759 54.427 55.300 -0.189 0.000 0.811 142 M CB 2.530 35.221 32.600 0.151 0.000 1.741 142 M HN -0.352 nan 8.290 nan 0.000 0.458 143 F N 0.074 120.152 119.950 0.213 0.000 2.518 143 F HA 0.543 4.955 4.527 -0.192 0.000 0.323 143 F C 0.427 176.478 175.800 0.420 0.000 1.129 143 F CA -0.708 57.458 58.000 0.277 0.000 0.920 143 F CB 1.993 41.161 39.000 0.281 0.000 1.160 143 F HN 0.522 nan 8.300 nan 0.000 0.440 144 T N -0.391 114.467 114.554 0.505 0.000 2.910 144 T HA 0.331 4.574 4.350 -0.178 0.000 0.279 144 T C 0.780 175.590 174.700 0.183 0.000 0.989 144 T CA -0.719 61.693 62.100 0.519 0.000 0.968 144 T CB 1.165 70.386 68.868 0.588 0.000 1.135 144 T HN 0.528 nan 8.240 nan 0.000 0.562 145 L N 0.477 121.583 121.223 -0.194 0.000 2.131 145 L HA 0.074 4.308 4.340 -0.178 0.000 0.210 145 L C 2.051 178.861 176.870 -0.100 0.000 1.092 145 L CA 1.838 56.235 54.840 -0.738 0.000 0.759 145 L CB -1.272 40.507 42.059 -0.467 0.000 0.903 145 L HN 0.762 nan 8.230 nan 0.000 0.435 146 E N -0.566 119.748 120.200 0.191 0.000 2.482 146 E HA -0.084 4.159 4.350 -0.178 0.000 0.196 146 E C 1.379 178.109 176.600 0.215 0.000 1.047 146 E CA 0.552 57.094 56.400 0.237 0.000 0.869 146 E CB -0.218 29.617 29.700 0.224 0.000 0.836 146 E HN 0.495 nan 8.360 nan 0.000 0.520 147 D N 0.249 120.771 120.400 0.204 0.000 2.355 147 D HA -0.033 4.500 4.640 -0.178 0.000 0.218 147 D C 0.579 177.029 176.300 0.249 0.000 1.004 147 D CA 0.577 54.742 54.000 0.275 0.000 0.880 147 D CB 0.092 41.127 40.800 0.392 0.000 0.911 147 D HN 0.242 nan 8.370 nan 0.000 0.528 148 T N -1.522 113.094 114.554 0.104 0.000 2.918 148 T HA 0.189 4.432 4.350 -0.178 0.000 0.283 148 T C 1.330 175.799 174.700 -0.384 0.000 1.001 148 T CA -0.817 61.260 62.100 -0.039 0.000 1.041 148 T CB 1.948 70.784 68.868 -0.053 0.000 1.028 148 T HN -0.181 nan 8.240 nan 0.000 0.511 149 L N 1.560 122.337 121.223 -0.743 0.000 2.012 149 L HA 0.012 4.246 4.340 -0.178 0.000 0.210 149 L C 2.267 178.923 176.870 -0.357 0.000 1.073 149 L CA 1.661 55.870 54.840 -1.051 0.000 0.748 149 L CB -1.076 40.586 42.059 -0.661 0.000 0.891 149 L HN 0.825 nan 8.230 nan 0.000 0.431 150 L N -0.981 120.139 121.223 -0.171 0.000 2.056 150 L HA -0.068 4.165 4.340 -0.178 0.000 0.207 150 L C 2.535 179.482 176.870 0.127 0.000 1.078 150 L CA 1.133 55.969 54.840 -0.006 0.000 0.749 150 L CB -1.396 40.634 42.059 -0.048 0.000 0.901 150 L HN 0.465 nan 8.230 nan 0.000 0.433 151 G N -1.082 107.787 108.800 0.115 0.000 2.402 151 G HA2 -0.331 3.522 3.960 -0.178 0.000 0.216 151 G HA3 -0.331 3.522 3.960 -0.178 0.000 0.216 151 G C 1.515 176.635 174.900 0.367 0.000 1.162 151 G CA 0.552 45.857 45.100 0.342 0.000 0.777 151 G HN 0.323 nan 8.290 nan 0.000 0.539 152 Y N 1.029 121.378 120.300 0.083 0.000 2.181 152 Y HA -0.063 4.375 4.550 -0.187 0.000 0.288 152 Y C 2.630 178.588 175.900 0.096 0.000 1.146 152 Y CA 1.308 59.459 58.100 0.086 0.000 1.164 152 Y CB -0.107 38.364 38.460 0.019 0.000 0.982 152 Y HN 0.092 nan 8.280 nan 0.000 0.515 153 L N -0.672 120.624 121.223 0.121 0.000 2.042 153 L HA -0.236 3.997 4.340 -0.178 0.000 0.210 153 L C 2.460 179.325 176.870 -0.009 0.000 1.076 153 L CA 1.458 56.319 54.840 0.036 0.000 0.749 153 L CB -0.728 41.394 42.059 0.105 0.000 0.893 153 L HN 0.350 nan 8.230 nan 0.000 0.432 154 A N -1.939 120.927 122.820 0.077 0.000 2.303 154 A HA -0.008 4.206 4.320 -0.178 0.000 0.217 154 A C 0.536 178.435 177.584 0.525 0.000 1.205 154 A CA -0.255 51.856 52.037 0.124 0.000 0.875 154 A CB -0.171 18.586 19.000 -0.405 0.000 0.910 154 A HN 0.225 nan 8.150 nan 0.000 0.501 155 D N 1.411 122.105 120.400 0.490 0.000 2.531 155 D HA 0.086 4.619 4.640 -0.178 0.000 0.239 155 D C -0.021 176.466 176.300 0.311 0.000 1.144 155 D CA 1.057 55.339 54.000 0.470 0.000 0.869 155 D CB 0.149 41.109 40.800 0.267 0.000 1.160 155 D HN 0.274 nan 8.370 nan 0.000 0.484 156 D N 1.177 121.753 120.400 0.294 0.000 3.046 156 D HA -0.207 4.326 4.640 -0.178 0.000 0.210 156 D C -0.092 176.351 176.300 0.238 0.000 1.124 156 D CA 0.669 54.788 54.000 0.199 0.000 0.986 156 D CB -1.126 39.748 40.800 0.122 0.000 1.118 156 D HN 0.398 nan 8.370 nan 0.000 0.416 157 L N 0.109 121.556 121.223 0.373 0.000 2.344 157 L HA 0.520 4.753 4.340 -0.178 0.000 0.272 157 L C 0.741 177.851 176.870 0.399 0.000 1.035 157 L CA -0.280 54.813 54.840 0.423 0.000 0.807 157 L CB 1.952 44.353 42.059 0.570 0.000 1.237 157 L HN -0.230 nan 8.230 nan 0.000 0.442 158 T N 0.467 115.149 114.554 0.214 0.000 2.863 158 T HA 0.654 4.897 4.350 -0.178 0.000 0.285 158 T C -1.381 173.181 174.700 -0.230 0.000 1.009 158 T CA -0.420 61.618 62.100 -0.105 0.000 0.989 158 T CB 1.392 70.199 68.868 -0.102 0.000 1.004 158 T HN 0.626 nan 8.240 nan 0.000 0.455 159 W N 1.024 121.958 121.300 -0.610 0.000 3.363 159 W HA 0.658 5.194 4.660 -0.206 0.000 0.306 159 W C -1.327 174.775 176.519 -0.696 0.000 1.253 159 W CA -1.294 55.472 57.345 -0.965 0.000 1.195 159 W CB 0.099 28.461 29.460 -1.829 0.000 1.366 159 W HN 0.983 nan 8.180 nan 0.000 0.551 160 c N 1.121 119.505 118.600 -0.360 0.000 3.312 160 c HA 1.011 5.474 4.570 -0.178 0.000 0.332 160 c C 0.330 174.560 174.090 0.232 0.000 1.340 160 c CA 0.062 56.311 56.329 -0.133 0.000 1.265 160 c CB 1.433 43.815 42.510 -0.215 0.000 1.563 160 c HN 1.543 nan 8.230 nan 0.000 0.471 161 G N -0.003 109.023 108.800 0.377 0.000 3.119 161 G HA2 0.797 4.650 3.960 -0.178 0.000 0.206 161 G HA3 0.797 4.650 3.960 -0.178 0.000 0.206 161 G C -1.400 173.590 174.900 0.149 0.000 1.313 161 G CA -0.498 44.757 45.100 0.258 0.000 1.010 161 G HN 0.954 nan 8.290 nan 0.000 0.578 162 E N -1.164 119.104 120.200 0.112 0.000 2.314 162 E HA 0.331 4.575 4.350 -0.178 0.000 0.272 162 E C -1.608 175.065 176.600 0.123 0.000 0.884 162 E CA -0.733 55.731 56.400 0.106 0.000 0.753 162 E CB 2.810 32.557 29.700 0.078 0.000 1.213 162 E HN 0.269 nan 8.360 nan 0.000 0.432 163 F N 2.924 122.871 119.950 -0.006 0.000 2.578 163 F HA 0.038 4.457 4.527 -0.179 0.000 0.376 163 F C 0.617 176.439 175.800 0.036 0.000 1.085 163 F CA 0.277 58.304 58.000 0.045 0.000 1.260 163 F CB 0.168 39.241 39.000 0.121 0.000 1.095 163 F HN 0.564 nan 8.300 nan 0.000 0.573 164 D N 2.583 122.586 120.400 -0.661 0.000 3.059 164 D HA -0.239 4.294 4.640 -0.178 0.000 0.220 164 D C -0.030 176.118 176.300 -0.254 0.000 1.169 164 D CA 1.531 55.164 54.000 -0.611 0.000 0.902 164 D CB -1.252 39.032 40.800 -0.860 0.000 1.116 164 D HN 0.626 nan 8.370 nan 0.000 0.417 165 T N -1.817 112.652 114.554 -0.141 0.000 2.916 165 T HA 0.530 4.773 4.350 -0.178 0.000 0.292 165 T C 0.848 175.509 174.700 -0.065 0.000 1.064 165 T CA 0.111 62.164 62.100 -0.078 0.000 1.011 165 T CB 1.399 70.249 68.868 -0.030 0.000 1.152 165 T HN -0.087 nan 8.240 nan 0.000 0.510 166 S N 1.289 116.960 115.700 -0.049 0.000 2.614 166 S HA 0.335 4.698 4.470 -0.178 0.000 0.230 166 S C 0.308 174.898 174.600 -0.016 0.000 0.952 166 S CA -0.442 57.727 58.200 -0.051 0.000 0.949 166 S CB -0.360 62.809 63.200 -0.053 0.000 0.786 166 S HN 0.525 nan 8.310 nan 0.000 0.478 167 K N 1.365 121.772 120.400 0.012 0.000 2.218 167 K HA 0.409 4.622 4.320 -0.178 0.000 0.276 167 K C -0.237 176.396 176.600 0.055 0.000 1.022 167 K CA -0.387 55.932 56.287 0.053 0.000 0.946 167 K CB 0.862 33.401 32.500 0.066 0.000 1.000 167 K HN 0.291 nan 8.250 nan 0.000 0.468 168 I N 2.400 123.011 120.570 0.068 0.000 2.575 168 I HA -0.051 4.013 4.170 -0.178 0.000 0.285 168 I C 0.493 176.532 176.117 -0.131 0.000 1.085 168 I CA -0.214 61.074 61.300 -0.020 0.000 1.403 168 I CB 0.545 38.462 38.000 -0.137 0.000 1.409 168 I HN 0.531 nan 8.210 nan 0.000 0.557 169 N N 5.624 124.247 118.700 -0.127 0.000 2.462 169 N HA 0.135 4.768 4.740 -0.178 0.000 0.242 169 N C -0.191 175.230 175.510 -0.147 0.000 1.010 169 N CA -0.034 52.983 53.050 -0.054 0.000 0.939 169 N CB 0.426 38.951 38.487 0.063 0.000 1.127 169 N HN 0.363 nan 8.380 nan 0.000 0.509 170 Y N 1.020 121.372 120.300 0.086 0.000 2.466 170 Y HA 0.150 4.593 4.550 -0.178 0.000 0.272 170 Y C 1.788 177.721 175.900 0.055 0.000 1.169 170 Y CA 0.017 58.158 58.100 0.068 0.000 1.285 170 Y CB 0.616 39.117 38.460 0.068 0.000 1.078 170 Y HN 0.462 nan 8.280 nan 0.000 0.523 171 Q N 0.012 119.911 119.800 0.164 0.000 2.226 171 Q HA 0.124 4.358 4.340 -0.178 0.000 0.199 171 Q C 0.624 176.683 176.000 0.098 0.000 0.945 171 Q CA 0.937 56.808 55.803 0.113 0.000 0.861 171 Q CB 0.441 29.222 28.738 0.072 0.000 0.953 171 Q HN 0.391 nan 8.270 nan 0.000 0.490 172 S N -1.596 114.179 115.700 0.126 0.000 2.567 172 S HA 0.600 4.963 4.470 -0.178 0.000 0.270 172 S C -0.945 173.788 174.600 0.221 0.000 1.152 172 S CA -0.982 57.319 58.200 0.167 0.000 0.835 172 S CB 1.543 64.857 63.200 0.190 0.000 1.115 172 S HN 0.157 nan 8.310 nan 0.000 0.459 173 c N 1.466 120.138 118.600 0.120 0.000 2.994 173 c HA 0.761 5.225 4.570 -0.178 0.000 0.304 173 c C -2.734 171.242 174.090 -0.191 0.000 1.273 173 c CA -1.348 54.916 56.329 -0.109 0.000 1.537 173 c CB 1.661 44.046 42.510 -0.208 0.000 2.001 173 c HN 0.776 nan 8.230 nan 0.000 0.471 174 P HA 0.068 nan 4.420 nan 0.000 0.264 174 P C -0.912 176.303 177.300 -0.141 0.000 1.183 174 P CA 0.537 63.364 63.100 -0.454 0.000 0.763 174 P CB 0.316 31.595 31.700 -0.701 0.000 0.807 175 D N 2.030 122.427 120.400 -0.005 0.000 2.308 175 D HA 0.031 4.565 4.640 -0.178 0.000 0.251 175 D C 0.724 177.069 176.300 0.074 0.000 1.127 175 D CA -0.282 53.751 54.000 0.055 0.000 0.876 175 D CB 0.370 41.219 40.800 0.082 0.000 1.176 175 D HN 0.343 nan 8.370 nan 0.000 0.446 176 W N 4.654 125.918 121.300 -0.061 0.000 2.338 176 W HA -0.172 4.401 4.660 -0.145 0.000 0.304 176 W C 1.685 178.185 176.519 -0.032 0.000 1.212 176 W CA 1.292 58.605 57.345 -0.054 0.000 1.264 176 W CB 0.103 29.536 29.460 -0.044 0.000 1.142 176 W HN 0.461 nan 8.180 nan 0.000 0.512 177 R N -0.212 120.313 120.500 0.042 0.000 2.052 177 R HA -0.058 4.176 4.340 -0.178 0.000 0.226 177 R C 2.180 178.408 176.300 -0.121 0.000 1.145 177 R CA 1.591 57.612 56.100 -0.131 0.000 0.952 177 R CB -0.560 29.769 30.300 0.047 0.000 0.847 177 R HN -0.023 nan 8.270 nan 0.000 0.431 178 K N 0.050 120.437 120.400 -0.022 0.000 2.155 178 K HA -0.067 4.146 4.320 -0.178 0.000 0.203 178 K C 1.267 177.874 176.600 0.012 0.000 1.052 178 K CA 1.359 57.647 56.287 0.002 0.000 0.948 178 K CB 0.192 32.721 32.500 0.047 0.000 0.728 178 K HN 0.162 nan 8.250 nan 0.000 0.448 179 D N -1.438 118.969 120.400 0.012 0.000 2.943 179 D HA 0.118 4.652 4.640 -0.178 0.000 0.282 179 D C 0.268 176.549 176.300 -0.033 0.000 1.148 179 D CA 0.807 54.847 54.000 0.066 0.000 1.006 179 D CB 0.486 41.367 40.800 0.134 0.000 1.168 179 D HN 0.304 nan 8.370 nan 0.000 0.450 180 c N -0.277 118.249 118.600 -0.123 0.000 3.279 180 c HA 0.462 4.925 4.570 -0.178 0.000 0.386 180 c C 1.380 175.356 174.090 -0.189 0.000 1.081 180 c CA -0.400 55.831 56.329 -0.164 0.000 1.192 180 c CB 0.885 43.320 42.510 -0.126 0.000 1.552 180 c HN 0.240 nan 8.230 nan 0.000 0.559 181 S N 0.676 116.229 115.700 -0.244 0.000 2.436 181 S HA -0.041 4.323 4.470 -0.178 0.000 0.228 181 S C 0.574 175.225 174.600 0.085 0.000 1.014 181 S CA 0.980 59.100 58.200 -0.132 0.000 0.950 181 S CB -0.518 62.550 63.200 -0.220 0.000 0.784 181 S HN 0.821 nan 8.310 nan 0.000 0.504 182 N N 3.958 122.662 118.700 0.006 0.000 3.091 182 N HA 0.172 4.805 4.740 -0.178 0.000 0.301 182 N C -0.435 175.087 175.510 0.020 0.000 1.325 182 N CA -0.092 52.980 53.050 0.036 0.000 1.143 182 N CB -0.420 38.075 38.487 0.012 0.000 1.450 182 N HN 0.743 nan 8.380 nan 0.000 0.542 183 N N -1.210 117.496 118.700 0.011 0.000 2.477 183 N HA 0.336 4.969 4.740 -0.178 0.000 0.284 183 N C -2.253 173.241 175.510 -0.026 0.000 1.182 183 N CA -1.441 51.566 53.050 -0.072 0.000 0.949 183 N CB 1.941 40.327 38.487 -0.169 0.000 1.204 183 N HN -0.236 nan 8.380 nan 0.000 0.526 184 P HA -0.126 nan 4.420 nan 0.000 0.215 184 P C 1.613 178.857 177.300 -0.093 0.000 1.153 184 P CA 0.866 63.989 63.100 0.039 0.000 0.853 184 P CB 0.244 31.851 31.700 -0.154 0.000 0.788 185 V N -0.538 119.023 119.914 -0.588 0.000 2.323 185 V HA -0.190 3.823 4.120 -0.178 0.000 0.244 185 V C 2.361 178.433 176.094 -0.037 0.000 1.041 185 V CA 2.295 64.198 62.300 -0.660 0.000 1.025 185 V CB -1.404 29.944 31.823 -0.792 0.000 0.656 185 V HN 0.135 nan 8.190 nan 0.000 0.451 186 S N -0.045 115.669 115.700 0.023 0.000 2.368 186 S HA -0.158 4.205 4.470 -0.178 0.000 0.225 186 S C 2.003 176.695 174.600 0.153 0.000 1.030 186 S CA 1.460 59.738 58.200 0.130 0.000 0.999 186 S CB -0.204 63.114 63.200 0.197 0.000 0.844 186 S HN 0.372 nan 8.310 nan 0.000 0.459 187 V N 1.351 121.359 119.914 0.156 0.000 2.358 187 V HA -0.136 3.877 4.120 -0.178 0.000 0.246 187 V C 1.845 177.961 176.094 0.037 0.000 1.047 187 V CA 1.685 64.086 62.300 0.169 0.000 1.035 187 V CB -0.748 31.241 31.823 0.276 0.000 0.658 187 V HN 0.514 nan 8.190 nan 0.000 0.452 188 F N 0.036 119.829 119.950 -0.262 0.000 2.069 188 F HA -0.240 4.170 4.527 -0.195 0.000 0.298 188 F C 2.039 177.554 175.800 -0.475 0.000 1.113 188 F CA 1.911 59.447 58.000 -0.774 0.000 1.214 188 F CB -0.425 38.142 39.000 -0.721 0.000 0.978 188 F HN 0.164 nan 8.300 nan 0.000 0.474 189 W N 0.855 122.139 121.300 -0.028 0.000 2.388 189 W HA -0.102 4.447 4.660 -0.184 0.000 0.294 189 W C 2.643 179.041 176.519 -0.202 0.000 1.212 189 W CA 1.248 58.520 57.345 -0.122 0.000 1.271 189 W CB -0.384 29.089 29.460 0.022 0.000 1.126 189 W HN -0.044 nan 8.180 nan 0.000 0.535 190 K N -0.121 120.311 120.400 0.054 0.000 2.097 190 K HA -0.137 4.076 4.320 -0.178 0.000 0.205 190 K C 1.809 178.373 176.600 -0.060 0.000 1.050 190 K CA 1.860 58.156 56.287 0.015 0.000 0.938 190 K CB -0.296 32.230 32.500 0.044 0.000 0.718 190 K HN -0.029 nan 8.250 nan 0.000 0.442 191 T N 1.027 115.484 114.554 -0.160 0.000 2.701 191 T HA -0.127 4.116 4.350 -0.178 0.000 0.263 191 T C 1.887 176.442 174.700 -0.242 0.000 1.040 191 T CA 1.754 63.740 62.100 -0.190 0.000 1.147 191 T CB -0.308 68.418 68.868 -0.236 0.000 0.865 191 T HN 0.274 nan 8.240 nan 0.000 0.426 192 V N 0.444 120.086 119.914 -0.453 0.000 2.427 192 V HA -0.102 3.911 4.120 -0.178 0.000 0.248 192 V C 2.399 178.430 176.094 -0.106 0.000 1.051 192 V CA 1.867 63.932 62.300 -0.390 0.000 1.048 192 V CB -1.245 30.145 31.823 -0.722 0.000 0.666 192 V HN 0.325 nan 8.190 nan 0.000 0.456 193 S N 0.235 115.916 115.700 -0.031 0.000 2.368 193 S HA -0.165 4.198 4.470 -0.178 0.000 0.225 193 S C 2.071 176.735 174.600 0.105 0.000 1.030 193 S CA 1.948 60.203 58.200 0.092 0.000 0.999 193 S CB -0.523 62.721 63.200 0.074 0.000 0.844 193 S HN 0.703 nan 8.310 nan 0.000 0.459 194 R N 1.299 121.821 120.500 0.037 0.000 2.080 194 R HA -0.080 4.154 4.340 -0.178 0.000 0.236 194 R C 2.420 178.746 176.300 0.044 0.000 1.137 194 R CA 1.457 57.576 56.100 0.032 0.000 0.943 194 R CB -0.148 30.156 30.300 0.007 0.000 0.846 194 R HN 0.306 nan 8.270 nan 0.000 0.431 195 R N -0.762 119.760 120.500 0.037 0.000 2.096 195 R HA -0.163 4.070 4.340 -0.178 0.000 0.235 195 R C 2.230 178.599 176.300 0.114 0.000 1.127 195 R CA 1.560 57.689 56.100 0.049 0.000 0.968 195 R CB -0.488 29.822 30.300 0.017 0.000 0.861 195 R HN 0.237 nan 8.270 nan 0.000 0.440 196 F N 1.530 121.470 119.950 -0.016 0.000 2.113 196 F HA -0.087 4.379 4.527 -0.103 0.000 0.297 196 F C 2.346 178.159 175.800 0.022 0.000 1.103 196 F CA 1.135 59.143 58.000 0.014 0.000 1.248 196 F CB -0.564 38.458 39.000 0.037 0.000 0.999 196 F HN -0.020 nan 8.300 nan 0.000 0.475 197 A N 0.022 122.875 122.820 0.056 0.000 1.908 197 A HA -0.228 3.985 4.320 -0.178 0.000 0.218 197 A C 2.092 179.632 177.584 -0.073 0.000 1.181 197 A CA 1.922 53.932 52.037 -0.046 0.000 0.627 197 A CB -0.933 18.078 19.000 0.020 0.000 0.818 197 A HN 0.554 nan 8.150 nan 0.000 0.445 198 E N -0.456 119.723 120.200 -0.034 0.000 2.265 198 E HA -0.046 4.197 4.350 -0.178 0.000 0.196 198 E C 1.954 178.521 176.600 -0.055 0.000 0.996 198 E CA 0.710 57.090 56.400 -0.033 0.000 0.832 198 E CB -0.200 29.494 29.700 -0.011 0.000 0.756 198 E HN 0.647 nan 8.360 nan 0.000 0.491 199 A N 1.149 123.916 122.820 -0.087 0.000 2.169 199 A HA 0.296 4.509 4.320 -0.178 0.000 0.212 199 A C 1.244 178.748 177.584 -0.133 0.000 1.153 199 A CA 0.319 52.297 52.037 -0.098 0.000 0.756 199 A CB 0.076 19.021 19.000 -0.091 0.000 0.813 199 A HN 0.202 nan 8.150 nan 0.000 0.471 200 A N -0.340 122.376 122.820 -0.172 0.000 2.407 200 A HA 0.472 4.685 4.320 -0.178 0.000 0.248 200 A C 0.489 178.023 177.584 -0.084 0.000 1.082 200 A CA 0.295 52.241 52.037 -0.152 0.000 0.785 200 A CB -0.518 18.382 19.000 -0.168 0.000 1.020 200 A HN 1.332 nan 8.150 nan 0.000 0.489 201 c N 0.500 119.064 118.600 -0.060 0.000 3.285 201 c HA 0.885 5.348 4.570 -0.178 0.000 0.320 201 c C 0.110 174.186 174.090 -0.023 0.000 1.411 201 c CA -0.048 56.260 56.329 -0.036 0.000 1.429 201 c CB 0.848 43.343 42.510 -0.025 0.000 1.812 201 c HN 1.045 nan 8.230 nan 0.000 0.454 202 D N 0.167 120.557 120.400 -0.017 0.000 3.845 202 D HA -0.209 4.324 4.640 -0.178 0.000 0.144 202 D C -0.256 176.028 176.300 -0.027 0.000 0.889 202 D CA 1.656 55.651 54.000 -0.009 0.000 1.096 202 D CB -1.430 39.379 40.800 0.014 0.000 0.515 202 D HN 0.899 nan 8.370 nan 0.000 0.525 203 V N 1.308 121.209 119.914 -0.022 0.000 2.383 203 V HA 0.472 4.485 4.120 -0.178 0.000 0.275 203 V C 0.337 176.362 176.094 -0.116 0.000 1.036 203 V CA -0.586 61.656 62.300 -0.096 0.000 0.889 203 V CB 1.498 33.269 31.823 -0.087 0.000 0.985 203 V HN 0.311 nan 8.190 nan 0.000 0.459 204 V N 5.011 124.813 119.914 -0.187 0.000 2.483 204 V HA 0.471 4.484 4.120 -0.178 0.000 0.295 204 V C -0.469 175.431 176.094 -0.323 0.000 1.035 204 V CA -0.695 61.521 62.300 -0.140 0.000 0.896 204 V CB 1.638 33.413 31.823 -0.081 0.000 0.986 204 V HN 0.903 nan 8.190 nan 0.000 0.447 205 H N 1.765 120.712 119.070 -0.204 0.000 2.499 205 H HA 0.765 5.211 4.556 -0.183 0.000 0.340 205 H C -0.631 174.463 175.328 -0.389 0.000 1.148 205 H CA -0.468 55.314 56.048 -0.443 0.000 1.215 205 H CB 2.033 31.358 29.762 -0.729 0.000 1.529 205 H HN 0.468 nan 8.280 nan 0.000 0.510 206 V N 4.215 123.902 119.914 -0.378 0.000 2.623 206 V HA 0.329 4.342 4.120 -0.178 0.000 0.304 206 V C -0.967 174.938 176.094 -0.315 0.000 1.054 206 V CA -0.679 61.401 62.300 -0.367 0.000 0.882 206 V CB 1.448 32.908 31.823 -0.604 0.000 1.002 206 V HN 0.745 nan 8.190 nan 0.000 0.424 207 M N 7.175 126.676 119.600 -0.166 0.000 2.146 207 M HA 0.518 4.891 4.480 -0.178 0.000 0.357 207 M C -1.056 175.232 176.300 -0.020 0.000 1.261 207 M CA -0.096 55.193 55.300 -0.019 0.000 1.106 207 M CB 1.118 33.767 32.600 0.081 0.000 1.612 207 M HN 0.462 nan 8.290 nan 0.000 0.470 208 L N 1.864 123.088 121.223 0.001 0.000 2.362 208 L HA 0.418 4.651 4.340 -0.178 0.000 0.271 208 L C -0.357 176.533 176.870 0.033 0.000 1.002 208 L CA -0.989 53.862 54.840 0.019 0.000 0.818 208 L CB 1.988 44.072 42.059 0.041 0.000 1.298 208 L HN 0.507 nan 8.230 nan 0.000 0.420 209 D N 1.484 121.908 120.400 0.039 0.000 2.374 209 D HA 0.144 4.677 4.640 -0.178 0.000 0.240 209 D C 1.011 177.310 176.300 -0.001 0.000 1.229 209 D CA 0.008 54.020 54.000 0.019 0.000 0.895 209 D CB 1.649 42.462 40.800 0.022 0.000 1.046 209 D HN 0.667 nan 8.370 nan 0.000 0.498 210 G N 2.038 110.818 108.800 -0.034 0.000 2.848 210 G HA2 -0.123 3.730 3.960 -0.178 0.000 0.208 210 G HA3 -0.123 3.730 3.960 -0.178 0.000 0.208 210 G C 1.144 175.981 174.900 -0.104 0.000 1.152 210 G CA 0.514 45.553 45.100 -0.101 0.000 0.789 210 G HN 0.477 nan 8.290 nan 0.000 0.531 211 S N -0.609 115.060 115.700 -0.051 0.000 2.556 211 S HA 0.333 4.696 4.470 -0.178 0.000 0.216 211 S C 0.931 175.520 174.600 -0.019 0.000 0.970 211 S CA -0.569 57.609 58.200 -0.036 0.000 0.912 211 S CB 0.528 63.718 63.200 -0.015 0.000 0.790 211 S HN 0.071 nan 8.310 nan 0.000 0.504 212 R N 1.337 121.828 120.500 -0.013 0.000 2.500 212 R HA 0.435 4.669 4.340 -0.178 0.000 0.275 212 R C 0.941 177.239 176.300 -0.004 0.000 1.051 212 R CA -0.203 55.895 56.100 -0.004 0.000 1.088 212 R CB 0.728 31.031 30.300 0.005 0.000 1.063 212 R HN 0.196 nan 8.270 nan 0.000 0.511 213 S N 1.206 116.905 115.700 -0.001 0.000 2.423 213 S HA -0.060 4.304 4.470 -0.178 0.000 0.231 213 S C 0.238 174.842 174.600 0.006 0.000 1.014 213 S CA 1.374 59.575 58.200 0.002 0.000 0.965 213 S CB 0.149 63.351 63.200 0.003 0.000 0.785 213 S HN 0.303 nan 8.310 nan 0.000 0.495 214 K N 1.127 121.530 120.400 0.004 0.000 2.484 214 K HA 0.375 4.588 4.320 -0.178 0.000 0.226 214 K C 0.321 176.937 176.600 0.027 0.000 1.031 214 K CA -0.144 56.148 56.287 0.007 0.000 1.026 214 K CB 0.750 33.233 32.500 -0.028 0.000 1.412 214 K HN 0.155 nan 8.250 nan 0.000 0.492 215 I N 1.191 121.797 120.570 0.059 0.000 2.163 215 I HA -0.206 3.857 4.170 -0.178 0.000 0.243 215 I C 0.827 177.052 176.117 0.180 0.000 1.085 215 I CA 1.290 62.643 61.300 0.088 0.000 1.347 215 I CB -0.005 38.042 38.000 0.078 0.000 1.044 215 I HN 0.371 nan 8.210 nan 0.000 0.408 216 F N 2.083 122.068 119.950 0.059 0.000 2.404 216 F HA 0.388 4.803 4.527 -0.187 0.000 0.354 216 F C -0.476 175.365 175.800 0.069 0.000 1.122 216 F CA -1.283 56.777 58.000 0.100 0.000 1.080 216 F CB 0.595 39.653 39.000 0.097 0.000 1.131 216 F HN -0.151 nan 8.300 nan 0.000 0.471 217 D N 5.847 125.882 120.400 -0.608 0.000 2.440 217 D HA 0.226 4.760 4.640 -0.178 0.000 0.239 217 D C 0.396 176.220 176.300 -0.793 0.000 1.084 217 D CA -0.312 53.366 54.000 -0.536 0.000 0.843 217 D CB 1.462 42.128 40.800 -0.223 0.000 1.097 217 D HN 0.682 nan 8.370 nan 0.000 0.531 218 K N 1.796 121.752 120.400 -0.740 0.000 2.280 218 K HA -0.069 4.145 4.320 -0.178 0.000 0.202 218 K C 0.485 176.945 176.600 -0.232 0.000 1.047 218 K CA 0.701 56.690 56.287 -0.497 0.000 0.942 218 K CB 0.444 32.815 32.500 -0.216 0.000 0.739 218 K HN 0.431 nan 8.250 nan 0.000 0.457 219 D N 0.931 121.220 120.400 -0.187 0.000 2.355 219 D HA -0.039 4.494 4.640 -0.178 0.000 0.218 219 D C 0.800 177.007 176.300 -0.156 0.000 1.004 219 D CA 0.348 54.295 54.000 -0.088 0.000 0.880 219 D CB 0.206 41.004 40.800 -0.003 0.000 0.911 219 D HN 0.167 nan 8.370 nan 0.000 0.528 220 S N -0.621 114.968 115.700 -0.186 0.000 2.617 220 S HA 0.103 4.466 4.470 -0.178 0.000 0.259 220 S C 1.495 176.000 174.600 -0.159 0.000 1.301 220 S CA -0.356 57.738 58.200 -0.177 0.000 0.984 220 S CB 1.332 64.474 63.200 -0.097 0.000 0.954 220 S HN -0.093 nan 8.310 nan 0.000 0.572 221 T N 0.727 115.176 114.554 -0.175 0.000 2.788 221 T HA -0.073 4.170 4.350 -0.178 0.000 0.268 221 T C 1.241 175.900 174.700 -0.067 0.000 1.044 221 T CA 1.602 63.620 62.100 -0.137 0.000 1.139 221 T CB -0.618 68.141 68.868 -0.183 0.000 0.867 221 T HN 0.592 nan 8.240 nan 0.000 0.454 222 F N 2.184 122.029 119.950 -0.175 0.000 2.075 222 F HA 0.027 4.428 4.527 -0.211 0.000 0.297 222 F C 2.359 178.166 175.800 0.011 0.000 1.113 222 F CA 1.467 59.411 58.000 -0.094 0.000 1.218 222 F CB -0.915 38.037 39.000 -0.080 0.000 0.984 222 F HN 0.148 nan 8.300 nan 0.000 0.472 223 G N -1.241 107.397 108.800 -0.270 0.000 2.464 223 G HA2 -0.133 3.721 3.960 -0.178 0.000 0.217 223 G HA3 -0.133 3.721 3.960 -0.178 0.000 0.217 223 G C 1.586 176.414 174.900 -0.120 0.000 1.138 223 G CA 0.852 45.786 45.100 -0.277 0.000 0.793 223 G HN 0.529 nan 8.290 nan 0.000 0.539 224 S N -0.921 114.736 115.700 -0.071 0.000 2.492 224 S HA 0.211 4.574 4.470 -0.178 0.000 0.218 224 S C 1.748 176.405 174.600 0.094 0.000 1.016 224 S CA 0.821 59.048 58.200 0.045 0.000 0.916 224 S CB 0.480 63.683 63.200 0.004 0.000 0.791 224 S HN 0.073 nan 8.310 nan 0.000 0.513 225 V N 1.212 121.132 119.914 0.010 0.000 3.134 225 V HA 0.205 4.219 4.120 -0.178 0.000 0.222 225 V C 2.313 178.393 176.094 -0.023 0.000 1.247 225 V CA 0.589 62.901 62.300 0.019 0.000 1.281 225 V CB -0.584 31.242 31.823 0.006 0.000 1.169 225 V HN 0.282 nan 8.190 nan 0.000 0.512 226 E N 0.659 120.813 120.200 -0.076 0.000 2.077 226 E HA -0.203 4.040 4.350 -0.178 0.000 0.193 226 E C 2.211 178.704 176.600 -0.179 0.000 0.989 226 E CA 1.575 57.940 56.400 -0.058 0.000 0.800 226 E CB -0.247 29.504 29.700 0.085 0.000 0.746 226 E HN 0.378 nan 8.360 nan 0.000 0.452 227 V N 1.392 121.035 119.914 -0.453 0.000 2.469 227 V HA -0.234 3.779 4.120 -0.178 0.000 0.251 227 V C 1.554 177.363 176.094 -0.475 0.000 1.064 227 V CA 1.894 63.858 62.300 -0.560 0.000 1.066 227 V CB -0.369 30.947 31.823 -0.845 0.000 0.667 227 V HN 0.357 nan 8.190 nan 0.000 0.461 228 H N -0.296 118.703 119.070 -0.117 0.000 2.539 228 H HA 0.267 4.715 4.556 -0.179 0.000 0.269 228 H C 1.280 176.576 175.328 -0.053 0.000 0.980 228 H CA 0.616 56.620 56.048 -0.075 0.000 1.152 228 H CB 0.192 29.916 29.762 -0.064 0.000 1.407 228 H HN 0.549 nan 8.280 nan 0.000 0.564 229 N N 0.379 119.083 118.700 0.005 0.000 2.171 229 N HA 0.075 4.708 4.740 -0.178 0.000 0.212 229 N C 0.179 175.678 175.510 -0.018 0.000 1.184 229 N CA -0.035 53.018 53.050 0.005 0.000 0.888 229 N CB 1.642 40.138 38.487 0.014 0.000 1.038 229 N HN 0.165 nan 8.380 nan 0.000 0.517 230 L N 2.104 123.304 121.223 -0.039 0.000 2.490 230 L HA 0.008 4.241 4.340 -0.178 0.000 0.274 230 L C 0.574 177.424 176.870 -0.032 0.000 1.201 230 L CA 0.340 55.155 54.840 -0.043 0.000 0.869 230 L CB 0.392 42.421 42.059 -0.050 0.000 1.123 230 L HN -0.120 nan 8.230 nan 0.000 0.484 231 Q N 4.563 124.345 119.800 -0.031 0.000 2.360 231 Q HA 0.206 4.439 4.340 -0.178 0.000 0.254 231 Q C -1.784 174.203 176.000 -0.021 0.000 0.975 231 Q CA -1.825 53.965 55.803 -0.022 0.000 0.912 231 Q CB 1.417 30.142 28.738 -0.022 0.000 1.212 231 Q HN 0.361 nan 8.270 nan 0.000 0.452 232 P HA -0.159 nan 4.420 nan 0.000 0.222 232 P C 0.500 177.792 177.300 -0.013 0.000 1.147 232 P CA 1.082 64.173 63.100 -0.015 0.000 0.790 232 P CB 0.508 32.202 31.700 -0.011 0.000 0.780 233 E N -0.466 119.726 120.200 -0.012 0.000 2.204 233 E HA -0.147 4.096 4.350 -0.178 0.000 0.195 233 E C 1.699 178.292 176.600 -0.012 0.000 0.990 233 E CA 1.250 57.644 56.400 -0.010 0.000 0.821 233 E CB -0.350 29.345 29.700 -0.009 0.000 0.750 233 E HN 0.296 nan 8.360 nan 0.000 0.477 234 K N -0.664 119.726 120.400 -0.016 0.000 2.329 234 K HA 0.189 4.403 4.320 -0.178 0.000 0.198 234 K C -0.207 176.381 176.600 -0.021 0.000 1.085 234 K CA 0.038 56.314 56.287 -0.018 0.000 0.961 234 K CB 1.063 33.549 32.500 -0.024 0.000 0.971 234 K HN -0.144 nan 8.250 nan 0.000 0.502 235 V N 2.673 122.572 119.914 -0.025 0.000 2.406 235 V HA 0.076 4.089 4.120 -0.178 0.000 0.272 235 V C 0.905 176.984 176.094 -0.025 0.000 1.043 235 V CA -0.001 62.281 62.300 -0.030 0.000 0.915 235 V CB 1.324 33.125 31.823 -0.036 0.000 0.988 235 V HN 0.276 nan 8.190 nan 0.000 0.466 236 Q N 3.017 122.801 119.800 -0.027 0.000 2.134 236 Q HA 0.060 4.293 4.340 -0.178 0.000 0.195 236 Q C 0.106 176.088 176.000 -0.030 0.000 0.958 236 Q CA 0.991 56.780 55.803 -0.023 0.000 0.840 236 Q CB 0.655 29.381 28.738 -0.019 0.000 0.918 236 Q HN 0.774 nan 8.270 nan 0.000 0.467 237 T N 0.645 115.168 114.554 -0.052 0.000 2.933 237 T HA 0.415 4.658 4.350 -0.178 0.000 0.305 237 T C -1.686 172.950 174.700 -0.107 0.000 1.092 237 T CA -0.603 61.453 62.100 -0.074 0.000 1.008 237 T CB 1.828 70.633 68.868 -0.104 0.000 1.102 237 T HN 0.143 nan 8.240 nan 0.000 0.469 238 L N 2.855 124.034 121.223 -0.072 0.000 2.287 238 L HA 0.607 4.840 4.340 -0.178 0.000 0.287 238 L C -0.118 176.605 176.870 -0.246 0.000 1.022 238 L CA -0.268 54.516 54.840 -0.094 0.000 0.814 238 L CB 1.011 43.122 42.059 0.086 0.000 1.217 238 L HN 0.699 nan 8.230 nan 0.000 0.420 239 E N 4.233 124.193 120.200 -0.400 0.000 2.113 239 E HA 0.685 4.928 4.350 -0.178 0.000 0.273 239 E C -1.210 175.143 176.600 -0.413 0.000 0.924 239 E CA -0.746 55.374 56.400 -0.467 0.000 0.764 239 E CB 1.329 30.753 29.700 -0.460 0.000 1.104 239 E HN 0.796 nan 8.360 nan 0.000 0.406 240 A N 4.771 127.389 122.820 -0.336 0.000 2.301 240 A HA 0.459 4.673 4.320 -0.178 0.000 0.312 240 A C -1.383 176.223 177.584 0.036 0.000 1.182 240 A CA -0.634 51.312 52.037 -0.151 0.000 0.826 240 A CB 0.493 19.520 19.000 0.044 0.000 1.134 240 A HN 0.607 nan 8.150 nan 0.000 0.501 241 W N 2.665 123.888 121.300 -0.128 0.000 2.318 241 W HA 0.475 5.035 4.660 -0.166 0.000 0.315 241 W C -0.820 175.607 176.519 -0.154 0.000 1.033 241 W CA -1.160 56.075 57.345 -0.183 0.000 1.275 241 W CB 1.125 30.421 29.460 -0.272 0.000 1.250 241 W HN 0.337 nan 8.180 nan 0.000 0.421 242 V N 6.519 126.479 119.914 0.075 0.000 2.368 242 V HA 0.193 4.206 4.120 -0.178 0.000 0.266 242 V C 0.395 176.504 176.094 0.025 0.000 1.045 242 V CA -0.595 61.727 62.300 0.036 0.000 0.899 242 V CB 0.494 32.332 31.823 0.024 0.000 1.006 242 V HN 0.138 nan 8.190 nan 0.000 0.470 243 I N 4.976 125.558 120.570 0.019 0.000 2.337 243 I HA 0.303 4.366 4.170 -0.178 0.000 0.291 243 I C 0.474 176.633 176.117 0.070 0.000 1.046 243 I CA -0.351 60.960 61.300 0.018 0.000 1.324 243 I CB 0.268 38.268 38.000 0.000 0.000 1.409 243 I HN 0.563 nan 8.210 nan 0.000 0.494 244 H N 3.797 122.815 119.070 -0.087 0.000 2.690 244 H HA 0.362 4.811 4.556 -0.179 0.000 0.365 244 H C 1.225 176.550 175.328 -0.005 0.000 1.142 244 H CA 0.201 56.227 56.048 -0.036 0.000 1.417 244 H CB 1.021 30.778 29.762 -0.008 0.000 1.446 244 H HN 0.748 nan 8.280 nan 0.000 0.599 245 G N 1.184 110.035 108.800 0.084 0.000 3.192 245 G HA2 0.195 4.048 3.960 -0.178 0.000 0.239 245 G HA3 0.195 4.048 3.960 -0.178 0.000 0.239 245 G C 0.869 175.811 174.900 0.071 0.000 1.084 245 G CA 0.285 45.420 45.100 0.057 0.000 0.784 245 G HN 0.796 nan 8.290 nan 0.000 0.540 246 G N -0.167 108.702 108.800 0.114 0.000 2.653 246 G HA2 0.358 4.212 3.960 -0.178 0.000 0.265 246 G HA3 0.358 4.212 3.960 -0.178 0.000 0.265 246 G C -0.140 174.815 174.900 0.092 0.000 1.237 246 G CA -0.769 44.396 45.100 0.108 0.000 0.946 246 G HN 0.255 nan 8.290 nan 0.000 0.522 247 R N 0.487 121.032 120.500 0.074 0.000 2.666 247 R HA 0.357 4.590 4.340 -0.178 0.000 0.275 247 R C 0.136 176.469 176.300 0.055 0.000 1.266 247 R CA 0.169 56.301 56.100 0.054 0.000 1.401 247 R CB -0.554 29.768 30.300 0.037 0.000 1.145 247 R HN 0.915 nan 8.270 nan 0.000 0.581 248 E N 0.528 120.765 120.200 0.063 0.000 2.681 248 E HA -0.303 3.941 4.350 -0.178 0.000 0.326 248 E C -0.705 175.916 176.600 0.036 0.000 1.348 248 E CA 1.296 57.716 56.400 0.032 0.000 1.147 248 E CB -0.968 28.735 29.700 0.005 0.000 1.796 248 E HN 0.756 nan 8.360 nan 0.000 0.571 249 D N 1.775 122.177 120.400 0.004 0.000 2.885 249 D HA 0.297 4.831 4.640 -0.178 0.000 0.234 249 D C -0.187 176.134 176.300 0.036 0.000 1.129 249 D CA 0.199 54.176 54.000 -0.037 0.000 0.991 249 D CB 0.604 41.373 40.800 -0.051 0.000 1.137 249 D HN 0.311 nan 8.370 nan 0.000 0.459 250 S N 0.033 115.825 115.700 0.153 0.000 2.652 250 S HA 0.365 4.728 4.470 -0.178 0.000 0.267 250 S C 0.441 175.218 174.600 0.295 0.000 1.201 250 S CA -0.902 57.453 58.200 0.258 0.000 0.996 250 S CB 0.496 63.965 63.200 0.447 0.000 1.054 250 S HN 0.284 nan 8.310 nan 0.000 0.561 251 R N 1.487 122.139 120.500 0.253 0.000 2.827 251 R HA 0.189 4.423 4.340 -0.178 0.000 0.269 251 R C -0.330 176.160 176.300 0.317 0.000 1.048 251 R CA -0.183 56.041 56.100 0.208 0.000 1.173 251 R CB 0.037 30.402 30.300 0.109 0.000 1.070 251 R HN 0.472 nan 8.270 nan 0.000 0.498 252 D N 1.448 121.980 120.400 0.220 0.000 2.374 252 D HA 0.026 4.559 4.640 -0.178 0.000 0.240 252 D C 0.340 176.712 176.300 0.120 0.000 1.229 252 D CA 0.101 54.219 54.000 0.197 0.000 0.895 252 D CB 0.361 41.250 40.800 0.148 0.000 1.046 252 D HN 0.453 nan 8.370 nan 0.000 0.498 253 L N 2.723 124.005 121.223 0.098 0.000 2.554 253 L HA -0.006 4.227 4.340 -0.178 0.000 0.226 253 L C 2.053 178.951 176.870 0.047 0.000 1.137 253 L CA -0.087 54.765 54.840 0.021 0.000 0.863 253 L CB -0.049 41.946 42.059 -0.107 0.000 0.985 253 L HN 0.492 nan 8.230 nan 0.000 0.451 254 c N 0.101 118.740 118.600 0.066 0.000 2.449 254 c HA -0.080 4.384 4.570 -0.178 0.000 0.283 254 c C 2.314 176.461 174.090 0.095 0.000 1.453 254 c CA 0.370 56.753 56.329 0.090 0.000 1.779 254 c CB -0.692 41.863 42.510 0.076 0.000 1.779 254 c HN 0.546 nan 8.230 nan 0.000 0.546 255 Q N 0.397 120.241 119.800 0.073 0.000 2.319 255 Q HA 0.121 4.354 4.340 -0.178 0.000 0.202 255 Q C 0.095 176.125 176.000 0.050 0.000 0.896 255 Q CA 0.195 56.035 55.803 0.062 0.000 0.942 255 Q CB -0.345 28.427 28.738 0.056 0.000 1.083 255 Q HN 0.713 nan 8.270 nan 0.000 0.510 256 D N 1.530 121.960 120.400 0.051 0.000 2.455 256 D HA -0.015 4.518 4.640 -0.178 0.000 0.241 256 D C -1.504 174.822 176.300 0.045 0.000 1.138 256 D CA -1.342 52.684 54.000 0.043 0.000 0.877 256 D CB 1.315 42.140 40.800 0.042 0.000 1.187 256 D HN -0.141 nan 8.370 nan 0.000 0.451 257 P HA -0.197 nan 4.420 nan 0.000 0.216 257 P C 1.210 178.541 177.300 0.052 0.000 1.150 257 P CA 1.654 64.776 63.100 0.037 0.000 0.843 257 P CB -0.095 31.625 31.700 0.033 0.000 0.787 258 T N -3.630 110.973 114.554 0.082 0.000 2.951 258 T HA -0.076 4.167 4.350 -0.178 0.000 0.268 258 T C 1.747 176.538 174.700 0.151 0.000 1.073 258 T CA 0.794 62.988 62.100 0.156 0.000 1.134 258 T CB -0.892 68.088 68.868 0.186 0.000 0.884 258 T HN -0.106 nan 8.240 nan 0.000 0.479 259 I N 1.120 121.738 120.570 0.080 0.000 2.353 259 I HA 0.007 4.071 4.170 -0.178 0.000 0.248 259 I C 2.465 178.505 176.117 -0.129 0.000 1.119 259 I CA 1.017 62.321 61.300 0.007 0.000 1.417 259 I CB -0.805 37.254 38.000 0.098 0.000 1.078 259 I HN 0.227 nan 8.210 nan 0.000 0.421 260 K N 0.750 121.115 120.400 -0.058 0.000 2.148 260 K HA -0.181 4.033 4.320 -0.178 0.000 0.204 260 K C 1.896 178.405 176.600 -0.151 0.000 1.050 260 K CA 0.919 57.151 56.287 -0.092 0.000 0.942 260 K CB -0.255 32.229 32.500 -0.026 0.000 0.724 260 K HN 0.443 nan 8.250 nan 0.000 0.446 261 E N 0.696 120.838 120.200 -0.097 0.000 2.028 261 E HA -0.179 4.064 4.350 -0.178 0.000 0.191 261 E C 1.983 178.426 176.600 -0.261 0.000 0.988 261 E CA 0.755 57.111 56.400 -0.074 0.000 0.799 261 E CB -0.036 29.721 29.700 0.095 0.000 0.755 261 E HN 0.062 nan 8.360 nan 0.000 0.447 262 L N 1.776 122.694 121.223 -0.509 0.000 2.042 262 L HA -0.198 4.035 4.340 -0.178 0.000 0.210 262 L C 2.224 178.556 176.870 -0.897 0.000 1.076 262 L CA 2.232 56.482 54.840 -0.984 0.000 0.749 262 L CB -0.623 40.699 42.059 -1.228 0.000 0.893 262 L HN 0.231 nan 8.230 nan 0.000 0.432 263 E N -1.243 118.353 120.200 -1.007 0.000 2.085 263 E HA -0.264 3.979 4.350 -0.178 0.000 0.194 263 E C 2.244 178.587 176.600 -0.429 0.000 0.994 263 E CA 1.424 57.239 56.400 -0.974 0.000 0.801 263 E CB -0.224 29.122 29.700 -0.590 0.000 0.743 263 E HN 0.591 nan 8.360 nan 0.000 0.453 264 S N -0.071 115.452 115.700 -0.295 0.000 2.356 264 S HA -0.137 4.227 4.470 -0.178 0.000 0.223 264 S C 2.004 176.514 174.600 -0.150 0.000 1.032 264 S CA 1.261 59.365 58.200 -0.160 0.000 1.005 264 S CB -0.309 62.827 63.200 -0.108 0.000 0.867 264 S HN 0.347 nan 8.310 nan 0.000 0.449 265 I N 1.669 122.125 120.570 -0.190 0.000 2.163 265 I HA -0.187 3.876 4.170 -0.178 0.000 0.243 265 I C 2.380 178.406 176.117 -0.152 0.000 1.085 265 I CA 1.694 62.912 61.300 -0.137 0.000 1.347 265 I CB -0.500 37.413 38.000 -0.145 0.000 1.044 265 I HN 0.479 nan 8.210 nan 0.000 0.408 266 I N -1.264 119.167 120.570 -0.231 0.000 2.353 266 I HA -0.145 3.919 4.170 -0.178 0.000 0.248 266 I C 2.392 178.462 176.117 -0.078 0.000 1.119 266 I CA 1.511 62.717 61.300 -0.157 0.000 1.417 266 I CB -0.381 37.537 38.000 -0.136 0.000 1.078 266 I HN -0.040 nan 8.210 nan 0.000 0.421 267 S N 1.035 116.687 115.700 -0.079 0.000 2.382 267 S HA -0.118 4.245 4.470 -0.178 0.000 0.228 267 S C 1.863 176.445 174.600 -0.029 0.000 1.027 267 S CA 1.487 59.668 58.200 -0.032 0.000 0.991 267 S CB -0.367 62.815 63.200 -0.030 0.000 0.823 267 S HN 0.508 nan 8.310 nan 0.000 0.469 268 K N 0.664 121.040 120.400 -0.040 0.000 2.504 268 K HA 0.113 4.326 4.320 -0.178 0.000 0.195 268 K C 1.663 178.253 176.600 -0.016 0.000 1.036 268 K CA 0.411 56.684 56.287 -0.024 0.000 0.984 268 K CB 0.051 32.537 32.500 -0.022 0.000 0.788 268 K HN 0.196 nan 8.250 nan 0.000 0.488 269 R N 0.630 121.117 120.500 -0.022 0.000 2.317 269 R HA 0.092 4.325 4.340 -0.178 0.000 0.208 269 R C -0.224 176.068 176.300 -0.013 0.000 0.914 269 R CA 0.012 56.103 56.100 -0.014 0.000 1.060 269 R CB 0.119 30.405 30.300 -0.024 0.000 1.015 269 R HN 0.156 nan 8.270 nan 0.000 0.498 270 N N 0.504 119.197 118.700 -0.011 0.000 2.815 270 N HA -0.163 4.470 4.740 -0.178 0.000 0.248 270 N C -0.889 174.618 175.510 -0.006 0.000 1.110 270 N CA 0.995 54.041 53.050 -0.007 0.000 0.699 270 N CB -1.412 37.072 38.487 -0.006 0.000 1.040 270 N HN 0.271 nan 8.380 nan 0.000 0.555 271 I N 0.779 121.346 120.570 -0.006 0.000 2.474 271 I HA 0.185 4.248 4.170 -0.178 0.000 0.294 271 I C 0.708 176.839 176.117 0.023 0.000 1.005 271 I CA -0.679 60.621 61.300 0.000 0.000 1.113 271 I CB 1.816 39.811 38.000 -0.008 0.000 1.289 271 I HN -0.104 nan 8.210 nan 0.000 0.436 272 Q N 3.805 123.618 119.800 0.022 0.000 2.354 272 Q HA 0.348 4.581 4.340 -0.178 0.000 0.244 272 Q C -1.239 174.816 176.000 0.092 0.000 0.969 272 Q CA -0.117 55.712 55.803 0.043 0.000 0.885 272 Q CB 1.561 30.304 28.738 0.009 0.000 1.241 272 Q HN 0.410 nan 8.270 nan 0.000 0.461 273 F N 0.726 120.643 119.950 -0.054 0.000 2.507 273 F HA 0.480 4.897 4.527 -0.183 0.000 0.325 273 F C -0.685 175.088 175.800 -0.046 0.000 1.116 273 F CA -0.500 57.462 58.000 -0.063 0.000 0.930 273 F CB 1.884 40.842 39.000 -0.070 0.000 1.146 273 F HN 0.415 nan 8.300 nan 0.000 0.447 274 S N 5.223 120.390 115.700 -0.889 0.000 2.542 274 S HA 0.787 5.150 4.470 -0.178 0.000 0.293 274 S C -1.554 172.475 174.600 -0.952 0.000 1.089 274 S CA -0.452 57.353 58.200 -0.659 0.000 0.961 274 S CB 1.261 64.266 63.200 -0.326 0.000 1.062 274 S HN 0.958 nan 8.310 nan 0.000 0.483 275 c N 4.128 122.438 118.600 -0.484 0.000 2.783 275 c HA 0.767 5.230 4.570 -0.178 0.000 0.312 275 c C -1.554 172.489 174.090 -0.078 0.000 1.182 275 c CA -0.500 55.663 56.329 -0.276 0.000 1.432 275 c CB 0.968 43.414 42.510 -0.107 0.000 1.933 275 c HN 0.987 nan 8.230 nan 0.000 0.473 276 K N 3.828 124.227 120.400 -0.001 0.000 2.422 276 K HA 0.419 4.633 4.320 -0.178 0.000 0.251 276 K C -0.944 175.589 176.600 -0.112 0.000 0.933 276 K CA -0.577 55.682 56.287 -0.047 0.000 0.798 276 K CB 1.771 34.235 32.500 -0.061 0.000 1.238 276 K HN 0.700 nan 8.250 nan 0.000 0.428 277 N N 2.410 120.970 118.700 -0.233 0.000 2.514 277 N HA 0.257 4.890 4.740 -0.178 0.000 0.277 277 N C -0.464 174.710 175.510 -0.561 0.000 1.126 277 N CA 0.010 52.792 53.050 -0.446 0.000 0.978 277 N CB 1.132 39.028 38.487 -0.986 0.000 1.106 277 N HN 0.369 nan 8.380 nan 0.000 0.461 278 I N 3.363 123.644 120.570 -0.482 0.000 2.347 278 I HA 0.104 4.167 4.170 -0.178 0.000 0.283 278 I C 0.399 176.263 176.117 -0.422 0.000 1.058 278 I CA -0.495 60.526 61.300 -0.465 0.000 1.202 278 I CB 0.332 38.012 38.000 -0.533 0.000 1.386 278 I HN 0.511 nan 8.210 nan 0.000 0.475 279 Y N 4.333 124.409 120.300 -0.373 0.000 2.242 279 Y HA -0.008 4.437 4.550 -0.175 0.000 0.291 279 Y C 1.044 176.837 175.900 -0.179 0.000 1.137 279 Y CA 0.925 58.740 58.100 -0.476 0.000 1.181 279 Y CB 0.033 38.255 38.460 -0.397 0.000 0.989 279 Y HN 0.377 nan 8.280 nan 0.000 0.527 280 R N 0.374 120.899 120.500 0.042 0.000 2.487 280 R HA 0.205 4.439 4.340 -0.178 0.000 0.288 280 R C -2.207 174.134 176.300 0.068 0.000 1.394 280 R CA -1.558 54.575 56.100 0.055 0.000 1.155 280 R CB 1.041 31.371 30.300 0.050 0.000 1.156 280 R HN -0.045 nan 8.270 nan 0.000 0.553 281 P HA -0.196 nan 4.420 nan 0.000 0.220 281 P C 0.356 177.748 177.300 0.152 0.000 1.148 281 P CA 1.208 64.384 63.100 0.126 0.000 0.803 281 P CB 0.341 32.093 31.700 0.085 0.000 0.782 282 D N 0.768 121.222 120.400 0.089 0.000 2.117 282 D HA -0.200 4.334 4.640 -0.178 0.000 0.197 282 D C 1.897 178.227 176.300 0.050 0.000 0.987 282 D CA 1.198 55.235 54.000 0.061 0.000 0.829 282 D CB -0.729 40.095 40.800 0.039 0.000 0.961 282 D HN 0.178 nan 8.370 nan 0.000 0.460 283 K N -0.579 119.855 120.400 0.057 0.000 2.057 283 K HA -0.121 4.093 4.320 -0.178 0.000 0.206 283 K C 2.175 178.807 176.600 0.052 0.000 1.050 283 K CA 0.558 56.868 56.287 0.040 0.000 0.935 283 K CB -0.322 32.200 32.500 0.036 0.000 0.715 283 K HN 0.058 nan 8.250 nan 0.000 0.439 284 F N 1.970 121.883 119.950 -0.061 0.000 2.065 284 F HA -0.249 4.169 4.527 -0.182 0.000 0.298 284 F C 1.674 177.445 175.800 -0.049 0.000 1.112 284 F CA 1.563 59.504 58.000 -0.098 0.000 1.212 284 F CB -0.485 38.419 39.000 -0.159 0.000 0.975 284 F HN -0.039 nan 8.300 nan 0.000 0.476 285 L N -0.226 120.870 121.223 -0.211 0.000 2.083 285 L HA -0.214 4.019 4.340 -0.178 0.000 0.209 285 L C 2.538 179.290 176.870 -0.196 0.000 1.083 285 L CA 1.519 56.197 54.840 -0.270 0.000 0.752 285 L CB -0.748 41.279 42.059 -0.053 0.000 0.899 285 L HN 0.254 nan 8.230 nan 0.000 0.433 286 Q N -0.296 119.436 119.800 -0.112 0.000 2.124 286 Q HA -0.187 4.046 4.340 -0.178 0.000 0.202 286 Q C 2.278 178.217 176.000 -0.103 0.000 0.977 286 Q CA 1.972 57.725 55.803 -0.082 0.000 0.850 286 Q CB -0.536 28.176 28.738 -0.044 0.000 0.901 286 Q HN 0.494 nan 8.270 nan 0.000 0.429 287 c N -1.154 117.370 118.600 -0.128 0.000 2.432 287 c HA 0.013 4.477 4.570 -0.178 0.000 0.280 287 c C 2.534 176.535 174.090 -0.149 0.000 1.353 287 c CA 0.527 56.789 56.329 -0.112 0.000 1.766 287 c CB -0.836 41.626 42.510 -0.080 0.000 1.924 287 c HN 0.347 nan 8.230 nan 0.000 0.509 288 V N 1.110 120.871 119.914 -0.254 0.000 2.358 288 V HA -0.185 3.828 4.120 -0.178 0.000 0.246 288 V C 2.331 178.352 176.094 -0.121 0.000 1.047 288 V CA 1.787 63.963 62.300 -0.207 0.000 1.035 288 V CB -0.501 31.151 31.823 -0.285 0.000 0.658 288 V HN 0.583 nan 8.190 nan 0.000 0.452 289 K N 0.080 120.411 120.400 -0.115 0.000 2.167 289 K HA 0.033 4.247 4.320 -0.178 0.000 0.203 289 K C 0.553 177.116 176.600 -0.062 0.000 1.052 289 K CA 0.790 57.029 56.287 -0.080 0.000 0.956 289 K CB 0.068 32.526 32.500 -0.069 0.000 0.735 289 K HN 0.342 nan 8.250 nan 0.000 0.451 290 N N 1.115 119.779 118.700 -0.061 0.000 2.726 290 N HA 0.180 4.813 4.740 -0.178 0.000 0.253 290 N C -2.865 172.620 175.510 -0.041 0.000 1.530 290 N CA -0.839 52.184 53.050 -0.044 0.000 0.772 290 N CB 1.790 40.255 38.487 -0.038 0.000 1.220 290 N HN 0.018 nan 8.380 nan 0.000 0.508 291 P HA 0.245 nan 4.420 nan 0.000 0.276 291 P C 0.239 177.527 177.300 -0.021 0.000 1.261 291 P CA 0.178 63.260 63.100 -0.031 0.000 0.800 291 P CB 1.393 33.078 31.700 -0.025 0.000 1.066 292 E N -1.608 118.582 120.200 -0.017 0.000 4.490 292 E HA -0.341 3.902 4.350 -0.178 0.000 0.236 292 E C 0.901 177.494 176.600 -0.011 0.000 0.798 292 E CA 2.015 58.408 56.400 -0.011 0.000 1.295 292 E CB -1.654 28.042 29.700 -0.007 0.000 1.683 292 E HN 0.592 nan 8.360 nan 0.000 0.383 293 D N 0.401 120.793 120.400 -0.013 0.000 2.213 293 D HA 0.005 4.538 4.640 -0.178 0.000 0.205 293 D C 0.477 176.770 176.300 -0.013 0.000 0.961 293 D CA 1.176 55.169 54.000 -0.012 0.000 0.853 293 D CB 0.314 41.106 40.800 -0.013 0.000 0.967 293 D HN 0.291 nan 8.370 nan 0.000 0.496 294 S N -1.336 114.355 115.700 -0.015 0.000 2.607 294 S HA 0.354 4.717 4.470 -0.178 0.000 0.303 294 S C 0.692 175.283 174.600 -0.014 0.000 1.086 294 S CA 0.034 58.225 58.200 -0.014 0.000 0.995 294 S CB 1.532 64.722 63.200 -0.015 0.000 1.084 294 S HN 0.246 nan 8.310 nan 0.000 0.507 295 S N -0.306 115.386 115.700 -0.013 0.000 3.058 295 S HA -0.206 4.158 4.470 -0.178 0.000 0.392 295 S C 0.635 175.227 174.600 -0.013 0.000 0.731 295 S CA 0.712 58.904 58.200 -0.014 0.000 1.235 295 S CB -2.621 60.571 63.200 -0.014 0.000 0.754 295 S HN 0.738 nan 8.310 nan 0.000 0.388 296 c N 0.000 118.592 118.600 -0.013 0.000 2.653 296 c HA 0.000 4.463 4.570 -0.178 0.000 0.325 296 c CA 0.000 56.323 56.329 -0.011 0.000 1.963 296 c CB 0.000 42.500 42.510 -0.016 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568