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 3dzi_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS 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 55.989 56.100 -0.185 0.000 0.921 45 R CB 0.000 30.011 30.300 -0.482 0.000 0.687 46 W N 0.942 122.238 121.300 -0.006 0.000 3.127 46 W HA 0.533 5.183 4.660 -0.017 0.000 0.344 46 W C -0.266 176.247 176.519 -0.010 0.000 1.151 46 W CA -0.604 56.738 57.345 -0.004 0.000 1.765 46 W CB 0.430 29.887 29.460 -0.004 0.000 1.085 46 W HN 0.024 nan 8.180 nan 0.000 0.596 47 R N 2.023 122.294 120.500 -0.381 0.000 2.532 47 R HA 0.400 4.731 4.340 -0.015 0.000 0.295 47 R C -0.184 176.012 176.300 -0.173 0.000 0.968 47 R CA -0.640 55.324 56.100 -0.228 0.000 0.916 47 R CB 1.806 31.892 30.300 -0.355 0.000 1.124 47 R HN 0.115 nan 8.270 nan 0.000 0.463 48 Q N 0.031 119.769 119.800 -0.104 0.000 2.257 48 Q HA 0.252 4.583 4.340 -0.015 0.000 0.262 48 Q C 0.424 176.300 176.000 -0.207 0.000 0.997 48 Q CA -0.583 55.152 55.803 -0.113 0.000 0.873 48 Q CB 2.077 30.800 28.738 -0.025 0.000 1.312 48 Q HN 0.541 nan 8.270 nan 0.000 0.450 49 T N 0.117 114.467 114.554 -0.340 0.000 2.857 49 T HA -0.061 4.280 4.350 -0.015 0.000 0.266 49 T C -0.135 174.067 174.700 -0.831 0.000 1.048 49 T CA 1.284 62.945 62.100 -0.732 0.000 1.139 49 T CB 0.039 68.262 68.868 -1.075 0.000 0.874 49 T HN 0.449 nan 8.240 nan 0.000 0.455 50 W N -0.658 120.631 121.300 -0.017 0.000 2.929 50 W HA 0.515 5.162 4.660 -0.022 0.000 0.345 50 W C 1.129 177.647 176.519 -0.002 0.000 1.151 50 W CA -0.981 56.357 57.345 -0.012 0.000 1.111 50 W CB 1.256 30.703 29.460 -0.022 0.000 1.449 50 W HN -0.322 nan 8.180 nan 0.000 0.572 51 S N 0.044 115.926 115.700 0.304 0.000 2.458 51 S HA 0.131 4.592 4.470 -0.015 0.000 0.223 51 S C 0.704 175.383 174.600 0.131 0.000 1.019 51 S CA 0.372 58.671 58.200 0.165 0.000 0.937 51 S CB -0.121 63.159 63.200 0.133 0.000 0.788 51 S HN 0.546 nan 8.310 nan 0.000 0.511 52 G N 2.045 110.926 108.800 0.134 0.000 2.522 52 G HA2 0.516 4.467 3.960 -0.015 0.000 0.304 52 G HA3 0.516 4.467 3.960 -0.015 0.000 0.304 52 G C -3.051 171.892 174.900 0.071 0.000 1.210 52 G CA -1.627 43.518 45.100 0.074 0.000 0.960 52 G HN 0.038 nan 8.290 nan 0.000 0.497 53 P HA 0.180 nan 4.420 nan 0.000 0.268 53 P C 0.650 177.968 177.300 0.030 0.000 1.208 53 P CA 0.116 63.242 63.100 0.044 0.000 0.777 53 P CB 0.798 32.517 31.700 0.032 0.000 0.875 54 G N 0.992 109.826 108.800 0.057 0.000 2.525 54 G HA2 0.298 4.249 3.960 -0.015 0.000 0.287 54 G HA3 0.298 4.249 3.960 -0.015 0.000 0.287 54 G C -0.578 174.330 174.900 0.013 0.000 1.350 54 G CA -0.382 44.746 45.100 0.047 0.000 1.039 54 G HN 0.383 nan 8.290 nan 0.000 0.513 55 T N 1.109 115.645 114.554 -0.031 0.000 2.928 55 T HA 0.268 4.609 4.350 -0.015 0.000 0.305 55 T C 0.717 175.509 174.700 0.153 0.000 1.035 55 T CA 0.251 62.294 62.100 -0.094 0.000 1.145 55 T CB 0.397 69.047 68.868 -0.362 0.000 0.963 55 T HN 0.451 nan 8.240 nan 0.000 0.545 56 T N 4.500 119.139 114.554 0.142 0.000 2.933 56 T HA 0.065 4.406 4.350 -0.015 0.000 0.306 56 T C 0.824 175.734 174.700 0.350 0.000 1.045 56 T CA -0.227 62.017 62.100 0.240 0.000 1.143 56 T CB 0.105 69.139 68.868 0.275 0.000 1.003 56 T HN 0.609 nan 8.240 nan 0.000 0.540 57 K N 2.965 123.508 120.400 0.237 0.000 2.485 57 K HA 0.073 4.384 4.320 -0.015 0.000 0.277 57 K C 0.163 176.854 176.600 0.150 0.000 0.990 57 K CA -0.230 56.144 56.287 0.145 0.000 0.994 57 K CB 0.324 32.842 32.500 0.030 0.000 0.906 57 K HN 0.630 nan 8.250 nan 0.000 0.488 58 R N 0.897 121.453 120.500 0.093 0.000 3.651 58 R HA -0.226 4.105 4.340 -0.015 0.000 0.292 58 R C 0.510 176.863 176.300 0.087 0.000 1.161 58 R CA 0.616 56.746 56.100 0.050 0.000 0.787 58 R CB -2.229 28.058 30.300 -0.021 0.000 1.249 58 R HN 0.789 nan 8.270 nan 0.000 0.476 59 F N 1.801 121.814 119.950 0.106 0.000 2.063 59 F HA -0.142 4.376 4.527 -0.014 0.000 0.298 59 F C -0.678 174.950 175.800 -0.287 0.000 1.109 59 F CA 1.985 59.983 58.000 -0.003 0.000 1.212 59 F CB -0.717 38.356 39.000 0.121 0.000 0.973 59 F HN 0.035 nan 8.300 nan 0.000 0.480 60 P HA -0.166 nan 4.420 nan 0.000 0.215 60 P C 1.319 178.012 177.300 -1.012 0.000 1.157 60 P CA 2.173 64.487 63.100 -1.310 0.000 0.868 60 P CB -0.061 31.214 31.700 -0.708 0.000 0.788 61 E N -1.024 118.863 120.200 -0.521 0.000 2.085 61 E HA -0.138 4.203 4.350 -0.015 0.000 0.194 61 E C 2.001 178.399 176.600 -0.336 0.000 0.994 61 E CA 1.742 57.924 56.400 -0.364 0.000 0.801 61 E CB -1.310 28.269 29.700 -0.203 0.000 0.743 61 E HN 0.226 nan 8.360 nan 0.000 0.453 62 T N 0.156 114.514 114.554 -0.327 0.000 2.708 62 T HA -0.124 4.217 4.350 -0.015 0.000 0.266 62 T C 2.024 176.537 174.700 -0.312 0.000 1.037 62 T CA 1.264 63.214 62.100 -0.249 0.000 1.146 62 T CB -0.332 68.440 68.868 -0.159 0.000 0.865 62 T HN -0.029 nan 8.240 nan 0.000 0.435 63 V N 1.379 120.955 119.914 -0.563 0.000 2.295 63 V HA -0.117 3.993 4.120 -0.015 0.000 0.246 63 V C 2.416 178.349 176.094 -0.269 0.000 1.049 63 V CA 1.377 63.384 62.300 -0.488 0.000 1.024 63 V CB -0.671 30.683 31.823 -0.782 0.000 0.648 63 V HN 0.300 nan 8.190 nan 0.000 0.447 64 L N 0.531 121.527 121.223 -0.379 0.000 2.046 64 L HA -0.089 4.241 4.340 -0.015 0.000 0.208 64 L C 2.453 179.262 176.870 -0.102 0.000 1.077 64 L CA 2.288 57.001 54.840 -0.212 0.000 0.747 64 L CB -0.787 41.091 42.059 -0.302 0.000 0.896 64 L HN 0.239 nan 8.230 nan 0.000 0.432 65 A N -0.711 122.038 122.820 -0.117 0.000 1.930 65 A HA -0.197 4.114 4.320 -0.015 0.000 0.217 65 A C 2.411 180.020 177.584 0.043 0.000 1.175 65 A CA 1.622 53.634 52.037 -0.041 0.000 0.627 65 A CB -0.508 18.460 19.000 -0.054 0.000 0.815 65 A HN 0.464 nan 8.150 nan 0.000 0.443 66 R N -1.315 119.222 120.500 0.061 0.000 2.092 66 R HA -0.134 4.197 4.340 -0.015 0.000 0.231 66 R C 2.359 178.832 176.300 0.287 0.000 1.119 66 R CA 1.336 57.586 56.100 0.250 0.000 0.970 66 R CB -0.836 29.580 30.300 0.194 0.000 0.864 66 R HN 0.659 nan 8.270 nan 0.000 0.440 67 c N 0.360 119.048 118.600 0.148 0.000 2.436 67 c HA -0.094 4.466 4.570 -0.015 0.000 0.277 67 c C 2.633 176.792 174.090 0.115 0.000 1.241 67 c CA 0.807 57.210 56.329 0.124 0.000 1.721 67 c CB -0.766 41.793 42.510 0.081 0.000 2.043 67 c HN 0.296 nan 8.230 nan 0.000 0.472 68 V N 1.278 121.237 119.914 0.075 0.000 2.282 68 V HA -0.271 3.839 4.120 -0.015 0.000 0.249 68 V C 2.572 178.704 176.094 0.063 0.000 1.057 68 V CA 2.560 64.891 62.300 0.053 0.000 1.032 68 V CB -0.888 30.950 31.823 0.025 0.000 0.645 68 V HN 0.644 nan 8.190 nan 0.000 0.447 69 K N -1.035 119.422 120.400 0.095 0.000 2.057 69 K HA -0.234 4.077 4.320 -0.015 0.000 0.207 69 K C 2.253 178.868 176.600 0.025 0.000 1.049 69 K CA 1.816 58.153 56.287 0.083 0.000 0.931 69 K CB -0.372 32.226 32.500 0.163 0.000 0.714 69 K HN 0.506 nan 8.250 nan 0.000 0.440 70 Y N 1.696 121.928 120.300 -0.113 0.000 2.128 70 Y HA -0.270 4.271 4.550 -0.015 0.000 0.284 70 Y C 2.451 178.325 175.900 -0.043 0.000 1.154 70 Y CA 2.552 60.502 58.100 -0.250 0.000 1.149 70 Y CB -0.545 37.677 38.460 -0.396 0.000 0.976 70 Y HN 0.317 nan 8.280 nan 0.000 0.505 71 T N -2.574 112.059 114.554 0.132 0.000 2.915 71 T HA -0.154 4.187 4.350 -0.015 0.000 0.269 71 T C 1.574 176.259 174.700 -0.025 0.000 1.071 71 T CA 1.519 63.657 62.100 0.064 0.000 1.132 71 T CB -0.404 68.497 68.868 0.056 0.000 0.878 71 T HN 0.483 nan 8.240 nan 0.000 0.479 72 E N 0.851 121.025 120.200 -0.043 0.000 2.051 72 E HA 0.006 4.347 4.350 -0.015 0.000 0.192 72 E C 2.099 178.613 176.600 -0.143 0.000 0.991 72 E CA 1.252 57.610 56.400 -0.070 0.000 0.799 72 E CB -0.275 29.397 29.700 -0.048 0.000 0.748 72 E HN 0.549 nan 8.360 nan 0.000 0.449 73 I N -0.175 120.251 120.570 -0.240 0.000 2.353 73 I HA -0.166 3.995 4.170 -0.015 0.000 0.248 73 I C 0.388 176.140 176.117 -0.607 0.000 1.119 73 I CA 0.897 61.937 61.300 -0.433 0.000 1.417 73 I CB 0.032 37.713 38.000 -0.532 0.000 1.078 73 I HN 0.047 nan 8.210 nan 0.000 0.421 74 H N 0.067 118.928 119.070 -0.347 0.000 2.632 74 H HA 0.206 4.753 4.556 -0.015 0.000 0.258 74 H C -1.942 173.314 175.328 -0.121 0.000 1.278 74 H CA -1.651 54.229 56.048 -0.281 0.000 1.352 74 H CB 0.526 29.974 29.762 -0.522 0.000 1.418 74 H HN -0.069 nan 8.280 nan 0.000 0.513 75 P HA -0.206 nan 4.420 nan 0.000 0.221 75 P C 1.538 178.881 177.300 0.073 0.000 1.145 75 P CA 0.933 64.047 63.100 0.023 0.000 0.795 75 P CB 0.437 32.142 31.700 0.008 0.000 0.775 76 E N -0.843 119.423 120.200 0.110 0.000 2.409 76 E HA -0.109 4.232 4.350 -0.015 0.000 0.198 76 E C 1.111 177.833 176.600 0.203 0.000 1.024 76 E CA 1.015 57.508 56.400 0.155 0.000 0.861 76 E CB -0.641 29.152 29.700 0.154 0.000 0.788 76 E HN 0.232 nan 8.360 nan 0.000 0.521 77 M N 0.484 120.152 119.600 0.114 0.000 2.419 77 M HA 0.222 4.693 4.480 -0.015 0.000 0.252 77 M C 1.293 177.446 176.300 -0.244 0.000 1.143 77 M CA 0.038 55.297 55.300 -0.069 0.000 0.985 77 M CB -0.086 32.585 32.600 0.118 0.000 1.489 77 M HN 0.030 nan 8.290 nan 0.000 0.484 78 R N 0.038 120.494 120.500 -0.074 0.000 2.280 78 R HA -0.064 4.267 4.340 -0.015 0.000 0.207 78 R C 1.851 178.122 176.300 -0.049 0.000 1.043 78 R CA 0.676 56.748 56.100 -0.047 0.000 1.006 78 R CB -0.255 30.055 30.300 0.016 0.000 0.885 78 R HN 0.556 nan 8.270 nan 0.000 0.467 79 H N -1.480 117.622 119.070 0.053 0.000 2.561 79 H HA 0.057 4.603 4.556 -0.015 0.000 0.278 79 H C 0.289 175.645 175.328 0.045 0.000 1.014 79 H CA 0.166 56.240 56.048 0.043 0.000 1.211 79 H CB -0.221 29.564 29.762 0.039 0.000 1.365 79 H HN -0.089 nan 8.280 nan 0.000 0.594 80 V N 2.420 122.180 119.914 -0.256 0.000 2.607 80 V HA 0.006 4.117 4.120 -0.015 0.000 0.289 80 V C 0.250 176.337 176.094 -0.012 0.000 1.053 80 V CA -0.426 61.806 62.300 -0.112 0.000 0.996 80 V CB 1.717 33.431 31.823 -0.181 0.000 0.995 80 V HN 0.318 nan 8.190 nan 0.000 0.476 81 D N 3.383 123.801 120.400 0.030 0.000 2.396 81 D HA 0.162 4.793 4.640 -0.015 0.000 0.225 81 D C 0.801 177.133 176.300 0.052 0.000 1.121 81 D CA -0.263 53.762 54.000 0.041 0.000 0.853 81 D CB 1.404 42.233 40.800 0.049 0.000 1.043 81 D HN 0.579 nan 8.370 nan 0.000 0.500 82 c N 2.904 121.535 118.600 0.051 0.000 2.422 82 c HA -0.129 4.432 4.570 -0.015 0.000 0.279 82 c C 2.415 176.573 174.090 0.113 0.000 1.305 82 c CA 0.464 56.837 56.329 0.072 0.000 1.757 82 c CB -0.603 41.940 42.510 0.055 0.000 1.962 82 c HN 0.691 nan 8.230 nan 0.000 0.499 83 Q N 1.461 121.320 119.800 0.099 0.000 2.084 83 Q HA -0.131 4.200 4.340 -0.015 0.000 0.202 83 Q C 2.245 178.331 176.000 0.144 0.000 0.978 83 Q CA 2.268 58.155 55.803 0.140 0.000 0.844 83 Q CB -0.349 28.448 28.738 0.099 0.000 0.898 83 Q HN 0.619 nan 8.270 nan 0.000 0.426 84 S N -0.810 114.946 115.700 0.092 0.000 2.368 84 S HA -0.125 4.336 4.470 -0.015 0.000 0.225 84 S C 1.938 176.581 174.600 0.072 0.000 1.030 84 S CA 1.197 59.436 58.200 0.065 0.000 0.999 84 S CB -0.451 62.779 63.200 0.050 0.000 0.844 84 S HN 0.270 nan 8.310 nan 0.000 0.459 85 V N 1.665 121.640 119.914 0.101 0.000 2.287 85 V HA -0.228 3.882 4.120 -0.015 0.000 0.248 85 V C 1.976 178.189 176.094 0.197 0.000 1.053 85 V CA 1.886 64.263 62.300 0.128 0.000 1.027 85 V CB -0.791 31.110 31.823 0.129 0.000 0.646 85 V HN 0.747 nan 8.190 nan 0.000 0.447 86 W N 1.231 122.561 121.300 0.049 0.000 2.358 86 W HA -0.209 4.441 4.660 -0.015 0.000 0.303 86 W C 2.083 178.630 176.519 0.046 0.000 1.208 86 W CA 1.872 59.230 57.345 0.022 0.000 1.274 86 W CB -0.268 29.154 29.460 -0.063 0.000 1.138 86 W HN 0.343 nan 8.180 nan 0.000 0.515 87 D N 0.855 121.124 120.400 -0.218 0.000 2.123 87 D HA -0.167 4.464 4.640 -0.015 0.000 0.196 87 D C 2.387 178.527 176.300 -0.267 0.000 0.992 87 D CA 2.213 56.024 54.000 -0.316 0.000 0.833 87 D CB -0.814 39.921 40.800 -0.108 0.000 0.954 87 D HN 0.212 nan 8.370 nan 0.000 0.455 88 A N 0.068 122.820 122.820 -0.112 0.000 1.930 88 A HA -0.140 4.171 4.320 -0.015 0.000 0.217 88 A C 2.028 179.606 177.584 -0.011 0.000 1.175 88 A CA 0.710 52.713 52.037 -0.056 0.000 0.627 88 A CB -0.712 18.290 19.000 0.004 0.000 0.815 88 A HN 0.174 nan 8.150 nan 0.000 0.443 89 F N 0.734 120.576 119.950 -0.181 0.000 2.084 89 F HA -0.059 4.459 4.527 -0.016 0.000 0.296 89 F C 2.141 177.818 175.800 -0.205 0.000 1.111 89 F CA 1.748 59.694 58.000 -0.090 0.000 1.224 89 F CB -0.553 38.391 39.000 -0.093 0.000 0.991 89 F HN 0.230 nan 8.300 nan 0.000 0.471 90 K N -0.146 119.963 120.400 -0.485 0.000 2.074 90 K HA -0.156 4.155 4.320 -0.015 0.000 0.209 90 K C 2.309 178.514 176.600 -0.659 0.000 1.048 90 K CA 1.531 57.291 56.287 -0.877 0.000 0.926 90 K CB -0.881 30.864 32.500 -1.259 0.000 0.713 90 K HN 0.391 nan 8.250 nan 0.000 0.444 91 G N 0.288 108.850 108.800 -0.396 0.000 2.450 91 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.220 91 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.220 91 G C 1.516 176.280 174.900 -0.226 0.000 1.130 91 G CA 0.966 45.901 45.100 -0.275 0.000 0.760 91 G HN 0.453 nan 8.290 nan 0.000 0.557 92 A N 0.305 123.019 122.820 -0.176 0.000 2.019 92 A HA 0.180 4.491 4.320 -0.015 0.000 0.219 92 A C 1.951 179.472 177.584 -0.104 0.000 1.164 92 A CA 1.754 53.634 52.037 -0.263 0.000 0.644 92 A CB -0.347 18.256 19.000 -0.663 0.000 0.805 92 A HN 0.958 nan 8.150 nan 0.000 0.449 93 F N -3.573 116.323 119.950 -0.090 0.000 2.883 93 F HA 0.482 5.000 4.527 -0.016 0.000 0.351 93 F C 0.054 175.869 175.800 0.025 0.000 0.970 93 F CA -1.167 56.843 58.000 0.017 0.000 1.130 93 F CB 0.259 39.374 39.000 0.192 0.000 1.015 93 F HN -0.173 nan 8.300 nan 0.000 0.585 94 I N 2.663 122.783 120.570 -0.749 0.000 2.710 94 I HA 0.045 4.206 4.170 -0.015 0.000 0.286 94 I C 1.209 177.207 176.117 -0.199 0.000 1.181 94 I CA 0.898 61.901 61.300 -0.495 0.000 1.430 94 I CB 0.452 38.126 38.000 -0.544 0.000 1.367 94 I HN 0.605 nan 8.210 nan 0.000 0.577 95 S N 2.608 118.244 115.700 -0.106 0.000 2.691 95 S HA -0.186 4.275 4.470 -0.015 0.000 0.262 95 S C 0.437 175.023 174.600 -0.022 0.000 1.284 95 S CA 0.973 59.115 58.200 -0.097 0.000 1.372 95 S CB -0.933 62.189 63.200 -0.130 0.000 1.693 95 S HN 0.696 nan 8.310 nan 0.000 0.647 96 K N 1.508 121.957 120.400 0.081 0.000 2.143 96 K HA 0.309 4.620 4.320 -0.015 0.000 0.272 96 K C 0.101 176.908 176.600 0.345 0.000 1.001 96 K CA -0.704 55.713 56.287 0.217 0.000 0.915 96 K CB 0.498 33.090 32.500 0.154 0.000 1.047 96 K HN 0.267 nan 8.250 nan 0.000 0.458 97 H N 4.996 124.311 119.070 0.408 0.000 3.004 97 H HA 0.015 4.563 4.556 -0.013 0.000 0.316 97 H C -1.807 173.610 175.328 0.149 0.000 1.014 97 H CA -1.322 54.904 56.048 0.295 0.000 1.454 97 H CB 1.006 30.798 29.762 0.049 0.000 1.472 97 H HN 0.365 nan 8.280 nan 0.000 0.571 98 P HA 0.014 nan 4.420 nan 0.000 0.249 98 P C 0.517 177.762 177.300 -0.092 0.000 1.241 98 P CA 0.286 63.349 63.100 -0.062 0.000 0.781 98 P CB -0.252 31.290 31.700 -0.265 0.000 1.088 99 c N -0.803 117.934 118.600 0.228 0.000 3.038 99 c HA 0.254 4.814 4.570 -0.015 0.000 0.279 99 c C 1.074 175.199 174.090 0.058 0.000 1.276 99 c CA 0.043 56.417 56.329 0.076 0.000 1.697 99 c CB -0.849 41.714 42.510 0.088 0.000 2.032 99 c HN 0.186 nan 8.230 nan 0.000 0.636 100 D N 0.658 121.129 120.400 0.118 0.000 2.571 100 D HA 0.224 4.855 4.640 -0.015 0.000 0.239 100 D C 0.281 176.631 176.300 0.082 0.000 1.267 100 D CA 0.053 54.091 54.000 0.063 0.000 0.823 100 D CB 0.268 41.100 40.800 0.054 0.000 1.056 100 D HN 0.245 nan 8.370 nan 0.000 0.494 101 I N 1.816 122.443 120.570 0.095 0.000 2.575 101 I HA 0.132 4.293 4.170 -0.015 0.000 0.285 101 I C 1.251 177.434 176.117 0.110 0.000 1.085 101 I CA 0.102 61.470 61.300 0.113 0.000 1.403 101 I CB 0.608 38.707 38.000 0.164 0.000 1.409 101 I HN -0.088 nan 8.210 nan 0.000 0.557 102 T N 0.875 115.491 114.554 0.103 0.000 2.916 102 T HA 0.405 4.746 4.350 -0.015 0.000 0.292 102 T C 0.724 175.516 174.700 0.152 0.000 1.055 102 T CA -0.770 61.390 62.100 0.100 0.000 1.009 102 T CB 2.133 71.037 68.868 0.060 0.000 1.118 102 T HN 0.569 nan 8.240 nan 0.000 0.497 103 E N 0.428 120.710 120.200 0.138 0.000 2.153 103 E HA -0.166 4.175 4.350 -0.015 0.000 0.194 103 E C 1.578 178.259 176.600 0.135 0.000 0.988 103 E CA 1.371 57.868 56.400 0.162 0.000 0.811 103 E CB -0.045 29.708 29.700 0.088 0.000 0.746 103 E HN 0.755 nan 8.360 nan 0.000 0.466 104 E N 1.103 121.350 120.200 0.078 0.000 2.204 104 E HA -0.177 4.164 4.350 -0.015 0.000 0.195 104 E C 1.536 178.153 176.600 0.028 0.000 0.990 104 E CA 1.007 57.436 56.400 0.047 0.000 0.821 104 E CB -0.076 29.641 29.700 0.028 0.000 0.750 104 E HN 0.202 nan 8.360 nan 0.000 0.477 105 D N -0.190 120.215 120.400 0.007 0.000 2.182 105 D HA -0.164 4.467 4.640 -0.015 0.000 0.201 105 D C 1.075 177.274 176.300 -0.169 0.000 0.986 105 D CA 1.107 55.047 54.000 -0.101 0.000 0.847 105 D CB -0.135 40.567 40.800 -0.164 0.000 0.942 105 D HN 0.368 nan 8.370 nan 0.000 0.467 106 Y N 0.584 120.917 120.300 0.054 0.000 2.466 106 Y HA 0.019 4.559 4.550 -0.016 0.000 0.272 106 Y C 2.184 178.077 175.900 -0.012 0.000 1.169 106 Y CA -0.157 57.961 58.100 0.030 0.000 1.285 106 Y CB 0.403 38.877 38.460 0.023 0.000 1.078 106 Y HN -0.189 nan 8.280 nan 0.000 0.523 107 Q N 0.348 120.209 119.800 0.102 0.000 2.050 107 Q HA -0.126 4.205 4.340 -0.015 0.000 0.202 107 Q C -0.553 175.470 176.000 0.039 0.000 0.980 107 Q CA 1.470 57.307 55.803 0.057 0.000 0.840 107 Q CB -1.771 26.988 28.738 0.034 0.000 0.898 107 Q HN 0.365 nan 8.270 nan 0.000 0.424 108 P HA -0.162 nan 4.420 nan 0.000 0.215 108 P C 1.584 178.900 177.300 0.027 0.000 1.157 108 P CA 0.883 63.992 63.100 0.016 0.000 0.874 108 P CB -0.128 31.569 31.700 -0.004 0.000 0.790 109 L N -1.723 119.527 121.223 0.045 0.000 2.046 109 L HA -0.149 4.182 4.340 -0.015 0.000 0.208 109 L C 2.150 179.032 176.870 0.020 0.000 1.077 109 L CA 2.060 56.924 54.840 0.040 0.000 0.747 109 L CB -1.138 40.956 42.059 0.058 0.000 0.896 109 L HN -0.122 nan 8.230 nan 0.000 0.432 110 M N -0.329 119.284 119.600 0.021 0.000 2.108 110 M HA -0.248 4.223 4.480 -0.015 0.000 0.261 110 M C 2.311 178.614 176.300 0.005 0.000 1.066 110 M CA 1.876 57.169 55.300 -0.012 0.000 1.107 110 M CB -1.252 31.338 32.600 -0.017 0.000 1.356 110 M HN 0.354 nan 8.290 nan 0.000 0.406 111 K N 0.656 121.066 120.400 0.017 0.000 2.032 111 K HA -0.132 4.178 4.320 -0.015 0.000 0.209 111 K C 1.986 178.607 176.600 0.035 0.000 1.048 111 K CA 1.246 57.547 56.287 0.022 0.000 0.927 111 K CB -0.147 32.365 32.500 0.020 0.000 0.712 111 K HN 0.278 nan 8.250 nan 0.000 0.441 112 L N -0.117 121.129 121.223 0.038 0.000 2.141 112 L HA -0.055 4.275 4.340 -0.015 0.000 0.209 112 L C 2.285 179.191 176.870 0.060 0.000 1.094 112 L CA 1.191 56.064 54.840 0.054 0.000 0.763 112 L CB -0.364 41.724 42.059 0.048 0.000 0.908 112 L HN 0.437 nan 8.230 nan 0.000 0.437 113 G N -1.120 107.700 108.800 0.033 0.000 3.088 113 G HA2 -0.026 3.925 3.960 -0.015 0.000 0.212 113 G HA3 -0.026 3.925 3.960 -0.015 0.000 0.212 113 G C 0.553 175.471 174.900 0.029 0.000 1.173 113 G CA -0.182 44.926 45.100 0.013 0.000 0.779 113 G HN 0.158 nan 8.290 nan 0.000 0.540 114 T N 0.867 115.452 114.554 0.052 0.000 2.819 114 T HA 0.151 4.492 4.350 -0.015 0.000 0.282 114 T C -0.076 174.676 174.700 0.087 0.000 1.013 114 T CA 0.935 63.068 62.100 0.056 0.000 1.159 114 T CB 0.522 69.418 68.868 0.048 0.000 1.007 114 T HN 0.479 nan 8.240 nan 0.000 0.514 115 Q N 2.206 122.043 119.800 0.061 0.000 2.313 115 Q HA 0.290 4.621 4.340 -0.015 0.000 0.260 115 Q C -1.530 174.489 176.000 0.032 0.000 0.972 115 Q CA -0.549 55.294 55.803 0.068 0.000 0.886 115 Q CB 1.538 30.314 28.738 0.063 0.000 1.373 115 Q HN 0.564 nan 8.270 nan 0.000 0.416 116 T N 3.270 117.831 114.554 0.010 0.000 2.743 116 T HA 0.461 4.802 4.350 -0.015 0.000 0.292 116 T C -0.227 174.413 174.700 -0.099 0.000 0.972 116 T CA -0.413 61.669 62.100 -0.030 0.000 0.967 116 T CB 0.771 69.625 68.868 -0.023 0.000 0.926 116 T HN 0.451 nan 8.240 nan 0.000 0.459 117 V N 2.563 122.369 119.914 -0.180 0.000 2.732 117 V HA 0.726 4.836 4.120 -0.015 0.000 0.310 117 V C -2.720 173.222 176.094 -0.253 0.000 1.053 117 V CA -2.986 59.069 62.300 -0.409 0.000 0.957 117 V CB 0.837 32.124 31.823 -0.894 0.000 1.018 117 V HN 0.497 nan 8.190 nan 0.000 0.452 118 P HA 0.148 nan 4.420 nan 0.000 0.262 118 P C 0.989 178.251 177.300 -0.062 0.000 1.199 118 P CA 0.085 63.144 63.100 -0.068 0.000 0.763 118 P CB 0.187 31.898 31.700 0.018 0.000 0.790 119 c N 1.543 120.106 118.600 -0.062 0.000 2.437 119 c HA -0.061 4.499 4.570 -0.015 0.000 0.283 119 c C 1.552 175.609 174.090 -0.056 0.000 1.424 119 c CA 0.459 56.737 56.329 -0.085 0.000 1.782 119 c CB -1.497 40.965 42.510 -0.080 0.000 1.833 119 c HN 0.558 nan 8.230 nan 0.000 0.532 120 N N 0.061 118.758 118.700 -0.004 0.000 2.322 120 N HA 0.021 4.751 4.740 -0.015 0.000 0.194 120 N C 0.481 176.046 175.510 0.092 0.000 1.126 120 N CA 0.296 53.364 53.050 0.030 0.000 0.845 120 N CB -0.331 38.180 38.487 0.040 0.000 0.976 120 N HN 0.474 nan 8.380 nan 0.000 0.475 121 K N 0.898 121.364 120.400 0.109 0.000 2.758 121 K HA 0.372 4.683 4.320 -0.015 0.000 0.208 121 K C -0.291 176.463 176.600 0.258 0.000 1.091 121 K CA -0.296 56.118 56.287 0.212 0.000 1.059 121 K CB 0.916 33.577 32.500 0.269 0.000 0.801 121 K HN 0.212 nan 8.250 nan 0.000 0.470 122 I N 1.688 122.349 120.570 0.151 0.000 2.353 122 I HA 0.211 4.372 4.170 -0.015 0.000 0.293 122 I C -0.502 175.716 176.117 0.168 0.000 0.992 122 I CA -1.135 60.242 61.300 0.127 0.000 1.268 122 I CB 1.213 39.109 38.000 -0.173 0.000 1.387 122 I HN -0.125 nan 8.210 nan 0.000 0.478 123 L N 8.224 129.616 121.223 0.283 0.000 2.298 123 L HA 0.522 4.853 4.340 -0.015 0.000 0.284 123 L C -0.671 176.378 176.870 0.299 0.000 1.013 123 L CA -0.096 54.867 54.840 0.206 0.000 0.824 123 L CB 0.941 43.144 42.059 0.240 0.000 1.221 123 L HN 0.429 nan 8.230 nan 0.000 0.418 124 L N 4.730 126.032 121.223 0.133 0.000 2.431 124 L HA 0.637 4.968 4.340 -0.015 0.000 0.260 124 L C -0.636 176.237 176.870 0.005 0.000 1.098 124 L CA -0.669 54.214 54.840 0.072 0.000 0.800 124 L CB 1.304 43.370 42.059 0.011 0.000 1.210 124 L HN 0.701 nan 8.230 nan 0.000 0.465 125 W N -0.339 120.870 121.300 -0.151 0.000 3.146 125 W HA 0.586 5.237 4.660 -0.015 0.000 0.319 125 W C -1.752 174.642 176.519 -0.208 0.000 1.258 125 W CA -0.844 56.371 57.345 -0.217 0.000 1.189 125 W CB 1.470 30.850 29.460 -0.133 0.000 1.412 125 W HN 0.410 nan 8.180 nan 0.000 0.567 126 S N 1.528 117.294 115.700 0.109 0.000 2.736 126 S HA 0.487 4.948 4.470 -0.015 0.000 0.285 126 S C -0.008 174.735 174.600 0.237 0.000 1.163 126 S CA -0.429 57.812 58.200 0.068 0.000 1.025 126 S CB 0.721 63.913 63.200 -0.014 0.000 1.030 126 S HN 0.620 nan 8.310 nan 0.000 0.486 127 R N 1.661 122.362 120.500 0.336 0.000 3.863 127 R HA -0.176 4.155 4.340 -0.015 0.000 0.313 127 R C -0.060 176.299 176.300 0.097 0.000 1.202 127 R CA 1.357 57.570 56.100 0.189 0.000 0.852 127 R CB -2.136 28.204 30.300 0.066 0.000 1.292 127 R HN 0.669 nan 8.270 nan 0.000 0.519 128 I N -0.664 119.963 120.570 0.094 0.000 2.831 128 I HA 0.117 4.278 4.170 -0.015 0.000 0.326 128 I C 1.149 177.028 176.117 -0.397 0.000 1.449 128 I CA -0.462 60.782 61.300 -0.093 0.000 0.809 128 I CB 0.171 38.163 38.000 -0.013 0.000 2.112 128 I HN 0.223 nan 8.210 nan 0.000 0.584 129 K N -0.704 119.193 120.400 -0.839 0.000 2.155 129 K HA -0.052 4.259 4.320 -0.015 0.000 0.203 129 K C 0.807 176.791 176.600 -1.028 0.000 1.052 129 K CA 1.400 56.701 56.287 -1.644 0.000 0.948 129 K CB 0.052 31.146 32.500 -2.343 0.000 0.728 129 K HN 0.249 nan 8.250 nan 0.000 0.448 130 D N 1.553 121.638 120.400 -0.525 0.000 2.097 130 D HA -0.158 4.473 4.640 -0.015 0.000 0.195 130 D C 1.897 178.108 176.300 -0.150 0.000 0.989 130 D CA 1.000 54.847 54.000 -0.256 0.000 0.827 130 D CB -0.176 40.543 40.800 -0.135 0.000 0.966 130 D HN 0.176 nan 8.370 nan 0.000 0.456 131 L N 0.307 121.458 121.223 -0.120 0.000 2.046 131 L HA -0.172 4.159 4.340 -0.015 0.000 0.208 131 L C 2.197 179.103 176.870 0.060 0.000 1.077 131 L CA 1.353 56.201 54.840 0.013 0.000 0.747 131 L CB -0.260 41.831 42.059 0.054 0.000 0.896 131 L HN -0.007 nan 8.230 nan 0.000 0.432 132 A N -0.885 121.882 122.820 -0.089 0.000 1.908 132 A HA -0.289 4.022 4.320 -0.015 0.000 0.218 132 A C 1.897 179.570 177.584 0.148 0.000 1.181 132 A CA 1.929 53.964 52.037 -0.004 0.000 0.627 132 A CB -1.018 17.845 19.000 -0.229 0.000 0.818 132 A HN 0.656 nan 8.150 nan 0.000 0.445 133 H N -1.276 117.767 119.070 -0.044 0.000 2.395 133 H HA -0.066 4.481 4.556 -0.015 0.000 0.299 133 H C 2.404 177.762 175.328 0.051 0.000 1.070 133 H CA 1.111 57.164 56.048 0.008 0.000 1.356 133 H CB 0.042 29.769 29.762 -0.058 0.000 1.401 133 H HN 0.602 nan 8.280 nan 0.000 0.524 134 Q N 0.176 120.076 119.800 0.167 0.000 2.084 134 Q HA -0.179 4.152 4.340 -0.015 0.000 0.202 134 Q C 1.939 178.004 176.000 0.109 0.000 0.978 134 Q CA 1.558 57.423 55.803 0.103 0.000 0.844 134 Q CB -0.141 28.643 28.738 0.076 0.000 0.898 134 Q HN 0.413 nan 8.270 nan 0.000 0.426 135 F N 1.400 121.383 119.950 0.054 0.000 2.069 135 F HA -0.248 4.270 4.527 -0.015 0.000 0.298 135 F C 2.484 178.315 175.800 0.051 0.000 1.113 135 F CA 1.918 59.950 58.000 0.054 0.000 1.214 135 F CB -0.473 38.637 39.000 0.183 0.000 0.978 135 F HN 0.090 nan 8.300 nan 0.000 0.474 136 T N -1.974 112.692 114.554 0.188 0.000 3.072 136 T HA -0.135 4.206 4.350 -0.015 0.000 0.266 136 T C 1.774 176.422 174.700 -0.087 0.000 1.127 136 T CA 1.057 63.168 62.100 0.019 0.000 1.107 136 T CB -0.425 68.534 68.868 0.152 0.000 0.910 136 T HN 0.506 nan 8.240 nan 0.000 0.513 137 Q N 0.117 119.885 119.800 -0.052 0.000 2.172 137 Q HA -0.020 4.310 4.340 -0.015 0.000 0.200 137 Q C 2.170 178.092 176.000 -0.130 0.000 0.964 137 Q CA 1.201 56.963 55.803 -0.068 0.000 0.855 137 Q CB 0.015 28.738 28.738 -0.025 0.000 0.918 137 Q HN 0.544 nan 8.270 nan 0.000 0.444 138 V N -0.214 119.579 119.914 -0.202 0.000 2.436 138 V HA -0.101 4.010 4.120 -0.015 0.000 0.240 138 V C 1.025 176.939 176.094 -0.301 0.000 1.040 138 V CA 0.777 62.931 62.300 -0.243 0.000 1.052 138 V CB -0.060 31.598 31.823 -0.275 0.000 0.707 138 V HN 0.180 nan 8.190 nan 0.000 0.469 139 Q N 1.062 120.565 119.800 -0.496 0.000 2.837 139 Q HA 0.133 4.463 4.340 -0.015 0.000 0.235 139 Q C 1.046 176.887 176.000 -0.264 0.000 1.348 139 Q CA 0.294 55.820 55.803 -0.461 0.000 0.990 139 Q CB -0.176 28.015 28.738 -0.912 0.000 1.570 139 Q HN 0.323 nan 8.270 nan 0.000 0.575 140 R N 1.236 121.629 120.500 -0.178 0.000 2.339 140 R HA -0.054 4.277 4.340 -0.015 0.000 0.199 140 R C 0.087 176.325 176.300 -0.102 0.000 1.018 140 R CA 0.391 56.401 56.100 -0.151 0.000 1.036 140 R CB 0.407 30.635 30.300 -0.120 0.000 0.899 140 R HN 0.465 nan 8.270 nan 0.000 0.473 141 D N -0.282 120.102 120.400 -0.027 0.000 2.340 141 D HA 0.078 4.709 4.640 -0.015 0.000 0.220 141 D C 0.121 176.548 176.300 0.213 0.000 1.039 141 D CA 0.555 54.614 54.000 0.099 0.000 0.866 141 D CB 0.468 41.324 40.800 0.094 0.000 0.913 141 D HN -0.006 nan 8.370 nan 0.000 0.523 142 M N -0.199 119.482 119.600 0.135 0.000 2.602 142 M HA 0.364 4.835 4.480 -0.015 0.000 0.312 142 M C -1.048 175.369 176.300 0.196 0.000 1.181 142 M CA -0.595 54.887 55.300 0.303 0.000 0.910 142 M CB 2.107 34.934 32.600 0.378 0.000 1.723 142 M HN -0.271 nan 8.290 nan 0.000 0.459 143 F N 0.294 120.425 119.950 0.301 0.000 2.557 143 F HA 0.413 4.930 4.527 -0.016 0.000 0.316 143 F C 0.698 176.779 175.800 0.469 0.000 1.141 143 F CA -0.586 57.626 58.000 0.354 0.000 0.922 143 F CB 2.138 41.359 39.000 0.368 0.000 1.194 143 F HN 0.600 nan 8.300 nan 0.000 0.443 144 T N 0.012 114.913 114.554 0.578 0.000 2.862 144 T HA 0.253 4.594 4.350 -0.015 0.000 0.276 144 T C 0.930 175.828 174.700 0.331 0.000 0.974 144 T CA -0.724 61.732 62.100 0.594 0.000 0.966 144 T CB 1.127 70.383 68.868 0.647 0.000 1.072 144 T HN 0.535 nan 8.240 nan 0.000 0.538 145 L N 0.653 121.855 121.223 -0.034 0.000 2.079 145 L HA -0.001 4.330 4.340 -0.015 0.000 0.210 145 L C 2.225 179.095 176.870 -0.001 0.000 1.081 145 L CA 1.906 56.398 54.840 -0.579 0.000 0.752 145 L CB -1.310 40.542 42.059 -0.345 0.000 0.896 145 L HN 0.793 nan 8.230 nan 0.000 0.433 146 E N -0.454 119.916 120.200 0.283 0.000 2.478 146 E HA -0.109 4.232 4.350 -0.015 0.000 0.198 146 E C 1.317 178.070 176.600 0.255 0.000 1.046 146 E CA 0.779 57.355 56.400 0.294 0.000 0.870 146 E CB -0.214 29.650 29.700 0.273 0.000 0.818 146 E HN 0.543 nan 8.360 nan 0.000 0.527 147 D N 0.190 120.752 120.400 0.270 0.000 2.339 147 D HA -0.021 4.610 4.640 -0.015 0.000 0.217 147 D C 0.488 177.042 176.300 0.422 0.000 1.050 147 D CA 0.461 54.656 54.000 0.324 0.000 0.856 147 D CB 0.164 41.086 40.800 0.202 0.000 0.922 147 D HN 0.216 nan 8.370 nan 0.000 0.518 148 T N -1.518 113.194 114.554 0.264 0.000 2.918 148 T HA 0.208 4.548 4.350 -0.015 0.000 0.283 148 T C 1.285 175.798 174.700 -0.312 0.000 1.001 148 T CA -0.826 61.322 62.100 0.081 0.000 1.041 148 T CB 2.098 70.978 68.868 0.019 0.000 1.028 148 T HN -0.190 nan 8.240 nan 0.000 0.511 149 L N 1.741 122.556 121.223 -0.681 0.000 1.989 149 L HA 0.014 4.344 4.340 -0.015 0.000 0.211 149 L C 2.292 178.945 176.870 -0.360 0.000 1.071 149 L CA 1.673 55.877 54.840 -1.060 0.000 0.749 149 L CB -1.212 40.470 42.059 -0.628 0.000 0.890 149 L HN 0.838 nan 8.230 nan 0.000 0.431 150 L N -0.771 120.355 121.223 -0.161 0.000 2.046 150 L HA -0.109 4.222 4.340 -0.015 0.000 0.208 150 L C 2.539 179.489 176.870 0.134 0.000 1.077 150 L CA 1.212 56.051 54.840 -0.002 0.000 0.747 150 L CB -1.433 40.609 42.059 -0.028 0.000 0.896 150 L HN 0.492 nan 8.230 nan 0.000 0.432 151 G N -1.045 107.837 108.800 0.137 0.000 2.418 151 G HA2 -0.340 3.611 3.960 -0.015 0.000 0.217 151 G HA3 -0.340 3.611 3.960 -0.015 0.000 0.217 151 G C 1.510 176.649 174.900 0.399 0.000 1.158 151 G CA 0.625 45.946 45.100 0.369 0.000 0.771 151 G HN 0.340 nan 8.290 nan 0.000 0.545 152 Y N 1.086 121.444 120.300 0.097 0.000 2.224 152 Y HA -0.016 4.524 4.550 -0.015 0.000 0.289 152 Y C 2.575 178.540 175.900 0.109 0.000 1.146 152 Y CA 1.208 59.370 58.100 0.104 0.000 1.182 152 Y CB -0.113 38.369 38.460 0.037 0.000 0.983 152 Y HN 0.093 nan 8.280 nan 0.000 0.524 153 L N -0.681 120.692 121.223 0.250 0.000 2.083 153 L HA -0.212 4.119 4.340 -0.015 0.000 0.209 153 L C 2.492 179.414 176.870 0.088 0.000 1.083 153 L CA 1.405 56.337 54.840 0.153 0.000 0.752 153 L CB -0.743 41.403 42.059 0.144 0.000 0.899 153 L HN 0.358 nan 8.230 nan 0.000 0.433 154 A N -1.703 121.192 122.820 0.126 0.000 2.169 154 A HA -0.028 4.283 4.320 -0.015 0.000 0.210 154 A C 0.616 178.536 177.584 0.559 0.000 1.168 154 A CA -0.205 51.924 52.037 0.152 0.000 0.813 154 A CB -0.175 18.575 19.000 -0.418 0.000 0.861 154 A HN 0.259 nan 8.150 nan 0.000 0.481 155 D N 1.141 121.856 120.400 0.524 0.000 2.487 155 D HA 0.126 4.756 4.640 -0.015 0.000 0.243 155 D C -0.050 176.454 176.300 0.340 0.000 1.154 155 D CA 1.009 55.314 54.000 0.508 0.000 0.876 155 D CB 0.150 41.124 40.800 0.290 0.000 1.161 155 D HN 0.246 nan 8.370 nan 0.000 0.478 156 D N 1.143 121.735 120.400 0.320 0.000 3.028 156 D HA -0.199 4.432 4.640 -0.015 0.000 0.207 156 D C -0.095 176.359 176.300 0.255 0.000 1.100 156 D CA 0.665 54.794 54.000 0.215 0.000 0.995 156 D CB -1.156 39.722 40.800 0.131 0.000 1.108 156 D HN 0.394 nan 8.370 nan 0.000 0.421 157 L N -0.054 121.407 121.223 0.396 0.000 2.358 157 L HA 0.555 4.885 4.340 -0.015 0.000 0.268 157 L C 0.790 177.901 176.870 0.402 0.000 1.032 157 L CA -0.260 54.842 54.840 0.436 0.000 0.805 157 L CB 1.821 44.247 42.059 0.611 0.000 1.253 157 L HN -0.220 nan 8.230 nan 0.000 0.452 158 T N 0.035 114.724 114.554 0.225 0.000 2.893 158 T HA 0.636 4.976 4.350 -0.015 0.000 0.291 158 T C -1.418 173.154 174.700 -0.214 0.000 1.028 158 T CA -0.438 61.611 62.100 -0.085 0.000 0.995 158 T CB 1.478 70.290 68.868 -0.094 0.000 1.051 158 T HN 0.631 nan 8.240 nan 0.000 0.470 159 W N 0.858 121.787 121.300 -0.618 0.000 3.213 159 W HA 0.701 5.353 4.660 -0.013 0.000 0.318 159 W C -1.271 174.835 176.519 -0.687 0.000 1.248 159 W CA -1.232 55.542 57.345 -0.951 0.000 1.187 159 W CB 0.206 28.599 29.460 -1.777 0.000 1.403 159 W HN 0.997 nan 8.180 nan 0.000 0.556 160 c N 0.718 119.102 118.600 -0.360 0.000 3.292 160 c HA 1.000 5.560 4.570 -0.015 0.000 0.338 160 c C 0.292 174.519 174.090 0.229 0.000 1.323 160 c CA -0.001 56.232 56.329 -0.159 0.000 1.232 160 c CB 1.384 43.761 42.510 -0.220 0.000 1.517 160 c HN 1.539 nan 8.230 nan 0.000 0.470 161 G N -0.127 108.904 108.800 0.386 0.000 3.119 161 G HA2 0.790 4.741 3.960 -0.015 0.000 0.206 161 G HA3 0.790 4.741 3.960 -0.015 0.000 0.206 161 G C -1.435 173.579 174.900 0.189 0.000 1.313 161 G CA -0.490 44.786 45.100 0.295 0.000 1.010 161 G HN 0.956 nan 8.290 nan 0.000 0.578 162 E N -1.213 119.072 120.200 0.141 0.000 2.314 162 E HA 0.355 4.696 4.350 -0.015 0.000 0.272 162 E C -1.626 175.052 176.600 0.130 0.000 0.884 162 E CA -0.729 55.753 56.400 0.136 0.000 0.753 162 E CB 2.808 32.560 29.700 0.087 0.000 1.213 162 E HN 0.273 nan 8.360 nan 0.000 0.432 163 F N 3.095 123.057 119.950 0.021 0.000 2.543 163 F HA 0.084 4.605 4.527 -0.009 0.000 0.375 163 F C 0.791 176.616 175.800 0.041 0.000 1.075 163 F CA 0.146 58.175 58.000 0.048 0.000 1.225 163 F CB 0.162 39.215 39.000 0.088 0.000 1.099 163 F HN 0.588 nan 8.300 nan 0.000 0.561 164 D N 2.730 122.641 120.400 -0.816 0.000 2.911 164 D HA -0.219 4.412 4.640 -0.015 0.000 0.227 164 D C -0.239 175.892 176.300 -0.282 0.000 1.164 164 D CA 1.518 55.121 54.000 -0.662 0.000 0.782 164 D CB -1.041 39.187 40.800 -0.953 0.000 1.094 164 D HN 0.816 nan 8.370 nan 0.000 0.425 165 T N -4.798 109.656 114.554 -0.168 0.000 2.907 165 T HA 0.616 4.957 4.350 -0.015 0.000 0.290 165 T C 1.113 175.767 174.700 -0.076 0.000 1.066 165 T CA 0.039 62.085 62.100 -0.090 0.000 1.012 165 T CB 1.631 70.476 68.868 -0.038 0.000 1.184 165 T HN 0.036 nan 8.240 nan 0.000 0.522 166 S N -0.932 114.736 115.700 -0.052 0.000 2.631 166 S HA 0.239 4.700 4.470 -0.015 0.000 0.217 166 S C 0.366 174.956 174.600 -0.016 0.000 0.958 166 S CA -0.477 57.692 58.200 -0.051 0.000 0.920 166 S CB -0.620 62.556 63.200 -0.040 0.000 0.776 166 S HN 0.653 nan 8.310 nan 0.000 0.517 167 K N 1.108 121.515 120.400 0.011 0.000 2.144 167 K HA 0.477 4.788 4.320 -0.015 0.000 0.270 167 K C -0.393 176.245 176.600 0.064 0.000 1.005 167 K CA -0.474 55.847 56.287 0.057 0.000 0.932 167 K CB 0.951 33.492 32.500 0.068 0.000 1.021 167 K HN 0.247 nan 8.250 nan 0.000 0.462 168 I N 2.238 122.853 120.570 0.074 0.000 2.472 168 I HA 0.010 4.171 4.170 -0.015 0.000 0.290 168 I C 0.328 176.362 176.117 -0.138 0.000 1.016 168 I CA -0.488 60.796 61.300 -0.027 0.000 1.348 168 I CB 0.835 38.736 38.000 -0.164 0.000 1.417 168 I HN 0.518 nan 8.210 nan 0.000 0.521 169 N N 5.557 124.197 118.700 -0.099 0.000 2.439 169 N HA 0.094 4.825 4.740 -0.015 0.000 0.243 169 N C -0.056 175.386 175.510 -0.115 0.000 1.088 169 N CA 0.174 53.209 53.050 -0.026 0.000 0.940 169 N CB 0.333 38.880 38.487 0.100 0.000 1.180 169 N HN 0.393 nan 8.380 nan 0.000 0.505 170 Y N 1.206 121.566 120.300 0.099 0.000 2.490 170 Y HA 0.134 4.676 4.550 -0.015 0.000 0.281 170 Y C 1.976 177.917 175.900 0.068 0.000 1.174 170 Y CA 0.165 58.313 58.100 0.081 0.000 1.295 170 Y CB 0.612 39.120 38.460 0.080 0.000 1.062 170 Y HN 0.535 nan 8.280 nan 0.000 0.522 171 Q N -0.276 119.635 119.800 0.185 0.000 2.226 171 Q HA 0.092 4.423 4.340 -0.015 0.000 0.199 171 Q C 0.373 176.445 176.000 0.120 0.000 0.945 171 Q CA 0.945 56.829 55.803 0.134 0.000 0.861 171 Q CB 0.630 29.425 28.738 0.095 0.000 0.953 171 Q HN 0.364 nan 8.270 nan 0.000 0.490 172 S N -1.567 114.220 115.700 0.146 0.000 2.567 172 S HA 0.547 5.008 4.470 -0.015 0.000 0.270 172 S C -1.063 173.698 174.600 0.268 0.000 1.152 172 S CA -1.005 57.306 58.200 0.184 0.000 0.835 172 S CB 1.685 65.003 63.200 0.197 0.000 1.115 172 S HN 0.171 nan 8.310 nan 0.000 0.459 173 c N 1.428 120.122 118.600 0.156 0.000 3.090 173 c HA 0.756 5.317 4.570 -0.015 0.000 0.305 173 c C -2.776 171.189 174.090 -0.209 0.000 1.292 173 c CA -1.320 54.943 56.329 -0.111 0.000 1.482 173 c CB 1.778 44.167 42.510 -0.202 0.000 1.897 173 c HN 0.774 nan 8.230 nan 0.000 0.469 174 P HA 0.103 nan 4.420 nan 0.000 0.264 174 P C -0.951 176.248 177.300 -0.169 0.000 1.193 174 P CA 0.515 63.327 63.100 -0.479 0.000 0.763 174 P CB 0.297 31.547 31.700 -0.749 0.000 0.810 175 D N 2.147 122.531 120.400 -0.026 0.000 2.308 175 D HA 0.030 4.661 4.640 -0.015 0.000 0.251 175 D C 0.809 177.151 176.300 0.070 0.000 1.127 175 D CA -0.300 53.727 54.000 0.046 0.000 0.876 175 D CB 0.387 41.234 40.800 0.079 0.000 1.176 175 D HN 0.378 nan 8.370 nan 0.000 0.446 176 W N 5.022 126.277 121.300 -0.075 0.000 2.331 176 W HA -0.187 4.471 4.660 -0.004 0.000 0.291 176 W C 1.913 178.408 176.519 -0.041 0.000 1.214 176 W CA 1.183 58.489 57.345 -0.066 0.000 1.228 176 W CB 0.115 29.542 29.460 -0.054 0.000 1.135 176 W HN 0.493 nan 8.180 nan 0.000 0.537 177 R N 0.227 120.781 120.500 0.089 0.000 2.087 177 R HA 0.008 4.339 4.340 -0.015 0.000 0.216 177 R C 2.138 178.369 176.300 -0.115 0.000 1.114 177 R CA 1.166 57.184 56.100 -0.136 0.000 1.002 177 R CB -0.309 30.082 30.300 0.152 0.000 0.903 177 R HN 0.066 nan 8.270 nan 0.000 0.445 178 K N -0.212 120.181 120.400 -0.011 0.000 2.243 178 K HA -0.007 4.304 4.320 -0.015 0.000 0.201 178 K C 0.752 177.360 176.600 0.013 0.000 1.051 178 K CA 1.064 57.355 56.287 0.007 0.000 0.970 178 K CB 0.277 32.807 32.500 0.050 0.000 0.755 178 K HN 0.252 nan 8.250 nan 0.000 0.465 179 D N -0.503 119.899 120.400 0.003 0.000 3.032 179 D HA 0.068 4.699 4.640 -0.015 0.000 0.280 179 D C 0.692 176.958 176.300 -0.057 0.000 1.381 179 D CA 0.624 54.650 54.000 0.044 0.000 1.068 179 D CB 0.339 41.204 40.800 0.108 0.000 1.148 179 D HN 0.254 nan 8.370 nan 0.000 0.401 180 c N -0.277 118.232 118.600 -0.152 0.000 3.283 180 c HA 0.529 5.090 4.570 -0.015 0.000 0.359 180 c C 1.240 175.188 174.090 -0.237 0.000 1.160 180 c CA -0.401 55.812 56.329 -0.193 0.000 1.232 180 c CB 1.022 43.449 42.510 -0.138 0.000 1.571 180 c HN 0.302 nan 8.230 nan 0.000 0.522 181 S N 0.445 115.968 115.700 -0.295 0.000 2.478 181 S HA 0.008 4.469 4.470 -0.015 0.000 0.222 181 S C 0.487 175.093 174.600 0.010 0.000 1.008 181 S CA 0.560 58.606 58.200 -0.256 0.000 0.928 181 S CB -0.456 62.479 63.200 -0.441 0.000 0.781 181 S HN 0.815 nan 8.310 nan 0.000 0.518 182 N N 3.916 122.598 118.700 -0.029 0.000 3.259 182 N HA 0.197 4.927 4.740 -0.015 0.000 0.308 182 N C -0.686 174.836 175.510 0.019 0.000 1.334 182 N CA -0.024 53.044 53.050 0.029 0.000 1.202 182 N CB -0.304 38.197 38.487 0.022 0.000 1.485 182 N HN 0.777 nan 8.380 nan 0.000 0.549 183 N N -1.718 116.984 118.700 0.004 0.000 2.477 183 N HA 0.439 5.170 4.740 -0.015 0.000 0.284 183 N C -2.182 173.312 175.510 -0.026 0.000 1.182 183 N CA -1.635 51.368 53.050 -0.078 0.000 0.949 183 N CB 0.967 39.335 38.487 -0.199 0.000 1.204 183 N HN -0.254 nan 8.380 nan 0.000 0.526 184 P HA -0.168 nan 4.420 nan 0.000 0.216 184 P C 1.083 178.296 177.300 -0.145 0.000 1.153 184 P CA 0.911 64.017 63.100 0.010 0.000 0.858 184 P CB 0.218 31.751 31.700 -0.278 0.000 0.789 185 V N -0.840 118.712 119.914 -0.604 0.000 2.346 185 V HA -0.155 3.956 4.120 -0.015 0.000 0.244 185 V C 2.306 178.371 176.094 -0.047 0.000 1.037 185 V CA 2.147 64.018 62.300 -0.715 0.000 1.029 185 V CB -1.232 30.122 31.823 -0.782 0.000 0.663 185 V HN 0.125 nan 8.190 nan 0.000 0.454 186 S N -0.042 115.672 115.700 0.024 0.000 2.383 186 S HA -0.147 4.314 4.470 -0.015 0.000 0.227 186 S C 1.982 176.683 174.600 0.168 0.000 1.026 186 S CA 1.405 59.699 58.200 0.158 0.000 0.981 186 S CB -0.119 63.226 63.200 0.242 0.000 0.818 186 S HN 0.373 nan 8.310 nan 0.000 0.472 187 V N 1.381 121.391 119.914 0.160 0.000 2.453 187 V HA -0.120 3.991 4.120 -0.015 0.000 0.247 187 V C 1.832 177.931 176.094 0.008 0.000 1.048 187 V CA 1.585 63.985 62.300 0.166 0.000 1.049 187 V CB -0.758 31.238 31.823 0.289 0.000 0.672 187 V HN 0.509 nan 8.190 nan 0.000 0.457 188 F N 0.135 119.910 119.950 -0.291 0.000 2.065 188 F HA -0.256 4.261 4.527 -0.016 0.000 0.298 188 F C 2.030 177.539 175.800 -0.485 0.000 1.112 188 F CA 2.029 59.543 58.000 -0.811 0.000 1.212 188 F CB -0.416 38.152 39.000 -0.719 0.000 0.975 188 F HN 0.165 nan 8.300 nan 0.000 0.476 189 W N 0.828 122.094 121.300 -0.058 0.000 2.418 189 W HA -0.069 4.581 4.660 -0.017 0.000 0.292 189 W C 2.634 179.028 176.519 -0.208 0.000 1.213 189 W CA 1.166 58.429 57.345 -0.137 0.000 1.283 189 W CB -0.399 29.078 29.460 0.030 0.000 1.119 189 W HN -0.041 nan 8.180 nan 0.000 0.542 190 K N -0.087 120.352 120.400 0.064 0.000 2.057 190 K HA -0.167 4.144 4.320 -0.015 0.000 0.207 190 K C 1.749 178.315 176.600 -0.057 0.000 1.049 190 K CA 2.008 58.306 56.287 0.018 0.000 0.931 190 K CB -0.299 32.229 32.500 0.047 0.000 0.714 190 K HN -0.020 nan 8.250 nan 0.000 0.440 191 T N 0.716 115.171 114.554 -0.164 0.000 2.732 191 T HA -0.098 4.243 4.350 -0.015 0.000 0.261 191 T C 1.856 176.416 174.700 -0.234 0.000 1.040 191 T CA 1.457 63.447 62.100 -0.182 0.000 1.145 191 T CB -0.190 68.543 68.868 -0.225 0.000 0.866 191 T HN 0.289 nan 8.240 nan 0.000 0.427 192 V N 0.406 120.052 119.914 -0.446 0.000 2.427 192 V HA -0.081 4.030 4.120 -0.015 0.000 0.248 192 V C 2.336 178.362 176.094 -0.114 0.000 1.051 192 V CA 1.808 63.876 62.300 -0.387 0.000 1.048 192 V CB -1.135 30.255 31.823 -0.723 0.000 0.666 192 V HN 0.313 nan 8.190 nan 0.000 0.456 193 S N 0.216 115.891 115.700 -0.040 0.000 2.368 193 S HA -0.126 4.335 4.470 -0.015 0.000 0.224 193 S C 2.051 176.708 174.600 0.096 0.000 1.029 193 S CA 1.800 60.050 58.200 0.083 0.000 0.988 193 S CB -0.511 62.732 63.200 0.071 0.000 0.838 193 S HN 0.721 nan 8.310 nan 0.000 0.462 194 R N 1.355 121.873 120.500 0.031 0.000 2.080 194 R HA -0.094 4.236 4.340 -0.015 0.000 0.236 194 R C 2.485 178.811 176.300 0.043 0.000 1.137 194 R CA 1.655 57.772 56.100 0.029 0.000 0.943 194 R CB -0.235 30.067 30.300 0.003 0.000 0.846 194 R HN 0.256 nan 8.270 nan 0.000 0.431 195 R N -0.658 119.863 120.500 0.035 0.000 2.081 195 R HA -0.179 4.151 4.340 -0.015 0.000 0.235 195 R C 2.172 178.541 176.300 0.115 0.000 1.131 195 R CA 1.835 57.964 56.100 0.047 0.000 0.960 195 R CB -0.464 29.847 30.300 0.018 0.000 0.856 195 R HN 0.245 nan 8.270 nan 0.000 0.436 196 F N 0.872 120.808 119.950 -0.023 0.000 2.095 196 F HA -0.123 4.394 4.527 -0.016 0.000 0.298 196 F C 2.163 177.968 175.800 0.008 0.000 1.104 196 F CA 1.551 59.553 58.000 0.003 0.000 1.232 196 F CB -0.724 38.296 39.000 0.033 0.000 0.987 196 F HN 0.139 nan 8.300 nan 0.000 0.475 197 A N -0.213 122.659 122.820 0.087 0.000 1.902 197 A HA -0.208 4.103 4.320 -0.015 0.000 0.217 197 A C 2.110 179.654 177.584 -0.067 0.000 1.181 197 A CA 1.826 53.845 52.037 -0.029 0.000 0.623 197 A CB -0.884 18.128 19.000 0.019 0.000 0.818 197 A HN 0.541 nan 8.150 nan 0.000 0.443 198 E N -0.467 119.716 120.200 -0.029 0.000 2.204 198 E HA -0.066 4.275 4.350 -0.015 0.000 0.195 198 E C 2.043 178.610 176.600 -0.055 0.000 0.990 198 E CA 0.785 57.165 56.400 -0.033 0.000 0.821 198 E CB -0.191 29.501 29.700 -0.012 0.000 0.750 198 E HN 0.644 nan 8.360 nan 0.000 0.477 199 A N 1.232 124.004 122.820 -0.080 0.000 2.072 199 A HA 0.283 4.594 4.320 -0.015 0.000 0.216 199 A C 1.318 178.816 177.584 -0.142 0.000 1.156 199 A CA 0.404 52.383 52.037 -0.098 0.000 0.701 199 A CB 0.023 18.969 19.000 -0.090 0.000 0.816 199 A HN 0.213 nan 8.150 nan 0.000 0.458 200 A N -0.447 122.257 122.820 -0.194 0.000 2.483 200 A HA 0.440 4.751 4.320 -0.015 0.000 0.238 200 A C 0.495 178.009 177.584 -0.116 0.000 1.070 200 A CA 0.403 52.324 52.037 -0.194 0.000 0.770 200 A CB -0.590 18.276 19.000 -0.225 0.000 1.008 200 A HN 1.506 nan 8.150 nan 0.000 0.497 201 c N 0.281 118.824 118.600 -0.096 0.000 3.291 201 c HA 0.834 5.394 4.570 -0.015 0.000 0.316 201 c C 0.099 174.156 174.090 -0.055 0.000 1.391 201 c CA 0.004 56.294 56.329 -0.065 0.000 1.394 201 c CB 0.772 43.252 42.510 -0.050 0.000 1.744 201 c HN 1.075 nan 8.230 nan 0.000 0.461 202 D N 0.299 120.673 120.400 -0.044 0.000 3.996 202 D HA -0.215 4.416 4.640 -0.015 0.000 0.140 202 D C -0.151 176.110 176.300 -0.064 0.000 0.829 202 D CA 1.819 55.797 54.000 -0.036 0.000 1.111 202 D CB -1.387 39.406 40.800 -0.011 0.000 0.516 202 D HN 0.943 nan 8.370 nan 0.000 0.517 203 V N 1.385 121.256 119.914 -0.070 0.000 2.370 203 V HA 0.464 4.575 4.120 -0.015 0.000 0.279 203 V C 0.305 176.256 176.094 -0.238 0.000 1.029 203 V CA -0.600 61.595 62.300 -0.175 0.000 0.870 203 V CB 1.569 33.286 31.823 -0.178 0.000 0.984 203 V HN 0.296 nan 8.190 nan 0.000 0.451 204 V N 5.101 124.840 119.914 -0.292 0.000 2.435 204 V HA 0.450 4.561 4.120 -0.015 0.000 0.290 204 V C -0.407 175.415 176.094 -0.452 0.000 1.030 204 V CA -0.699 61.454 62.300 -0.244 0.000 0.881 204 V CB 1.444 33.185 31.823 -0.136 0.000 0.983 204 V HN 0.908 nan 8.190 nan 0.000 0.445 205 H N 1.957 120.858 119.070 -0.282 0.000 2.499 205 H HA 0.739 5.286 4.556 -0.015 0.000 0.340 205 H C -0.515 174.525 175.328 -0.480 0.000 1.148 205 H CA -0.500 55.211 56.048 -0.561 0.000 1.215 205 H CB 2.021 31.196 29.762 -0.979 0.000 1.529 205 H HN 0.478 nan 8.280 nan 0.000 0.510 206 V N 4.024 123.675 119.914 -0.438 0.000 2.577 206 V HA 0.331 4.441 4.120 -0.015 0.000 0.303 206 V C -0.778 175.108 176.094 -0.347 0.000 1.042 206 V CA -0.720 61.338 62.300 -0.403 0.000 0.872 206 V CB 1.459 32.925 31.823 -0.594 0.000 0.998 206 V HN 0.756 nan 8.190 nan 0.000 0.423 207 M N 6.850 126.332 119.600 -0.197 0.000 2.146 207 M HA 0.536 5.007 4.480 -0.015 0.000 0.357 207 M C -1.187 175.087 176.300 -0.043 0.000 1.261 207 M CA -0.154 55.121 55.300 -0.041 0.000 1.106 207 M CB 1.015 33.651 32.600 0.060 0.000 1.612 207 M HN 0.526 nan 8.290 nan 0.000 0.470 208 L N 2.348 123.561 121.223 -0.017 0.000 2.362 208 L HA 0.423 4.754 4.340 -0.015 0.000 0.271 208 L C -0.552 176.324 176.870 0.009 0.000 1.002 208 L CA -1.019 53.819 54.840 -0.003 0.000 0.818 208 L CB 1.984 44.053 42.059 0.016 0.000 1.298 208 L HN 0.505 nan 8.230 nan 0.000 0.420 209 D N 1.374 121.783 120.400 0.014 0.000 2.336 209 D HA 0.171 4.802 4.640 -0.015 0.000 0.249 209 D C 1.010 177.293 176.300 -0.029 0.000 1.213 209 D CA -0.029 53.968 54.000 -0.004 0.000 0.870 209 D CB 1.823 42.626 40.800 0.005 0.000 1.076 209 D HN 0.641 nan 8.370 nan 0.000 0.483 210 G N 2.062 110.820 108.800 -0.070 0.000 2.650 210 G HA2 -0.138 3.813 3.960 -0.015 0.000 0.214 210 G HA3 -0.138 3.813 3.960 -0.015 0.000 0.214 210 G C 1.113 175.938 174.900 -0.125 0.000 1.136 210 G CA 0.542 45.556 45.100 -0.143 0.000 0.789 210 G HN 0.503 nan 8.290 nan 0.000 0.536 211 S N -0.148 115.511 115.700 -0.069 0.000 2.605 211 S HA 0.337 4.798 4.470 -0.015 0.000 0.217 211 S C 0.840 175.424 174.600 -0.025 0.000 0.958 211 S CA -0.557 57.618 58.200 -0.041 0.000 0.919 211 S CB 0.450 63.639 63.200 -0.018 0.000 0.780 211 S HN 0.039 nan 8.310 nan 0.000 0.507 212 R N 2.440 122.926 120.500 -0.025 0.000 2.490 212 R HA 0.288 4.619 4.340 -0.015 0.000 0.278 212 R C 1.297 177.589 176.300 -0.013 0.000 1.069 212 R CA 0.264 56.356 56.100 -0.014 0.000 1.080 212 R CB 0.780 31.075 30.300 -0.009 0.000 1.030 212 R HN 0.483 nan 8.270 nan 0.000 0.491 213 S N 0.879 116.573 115.700 -0.009 0.000 2.603 213 S HA 0.017 4.477 4.470 -0.015 0.000 0.229 213 S C 0.435 175.033 174.600 -0.004 0.000 0.972 213 S CA 0.622 58.818 58.200 -0.005 0.000 0.935 213 S CB 0.148 63.346 63.200 -0.003 0.000 0.769 213 S HN 0.442 nan 8.310 nan 0.000 0.536 214 K N 0.597 120.993 120.400 -0.008 0.000 2.752 214 K HA 0.454 4.765 4.320 -0.015 0.000 0.199 214 K C 0.094 176.696 176.600 0.005 0.000 1.069 214 K CA -0.164 56.117 56.287 -0.010 0.000 1.033 214 K CB 0.700 33.173 32.500 -0.045 0.000 1.229 214 K HN 0.150 nan 8.250 nan 0.000 0.572 215 I N 1.004 121.597 120.570 0.039 0.000 2.142 215 I HA -0.176 3.985 4.170 -0.015 0.000 0.240 215 I C 0.852 177.055 176.117 0.143 0.000 1.078 215 I CA 1.297 62.635 61.300 0.063 0.000 1.343 215 I CB -0.008 38.025 38.000 0.055 0.000 1.046 215 I HN 0.333 nan 8.210 nan 0.000 0.405 216 F N 2.091 122.061 119.950 0.034 0.000 2.415 216 F HA 0.376 4.895 4.527 -0.014 0.000 0.348 216 F C -0.450 175.379 175.800 0.048 0.000 1.119 216 F CA -1.220 56.822 58.000 0.071 0.000 1.069 216 F CB 0.723 39.770 39.000 0.078 0.000 1.124 216 F HN -0.121 nan 8.300 nan 0.000 0.472 217 D N 5.576 125.523 120.400 -0.755 0.000 2.462 217 D HA 0.173 4.803 4.640 -0.015 0.000 0.245 217 D C 0.680 176.409 176.300 -0.952 0.000 1.122 217 D CA -0.401 53.209 54.000 -0.649 0.000 0.864 217 D CB 1.357 41.981 40.800 -0.293 0.000 1.098 217 D HN 0.671 nan 8.370 nan 0.000 0.541 218 K N 2.211 122.083 120.400 -0.879 0.000 2.286 218 K HA -0.153 4.158 4.320 -0.015 0.000 0.203 218 K C 0.014 176.468 176.600 -0.243 0.000 1.045 218 K CA 1.177 57.172 56.287 -0.486 0.000 0.935 218 K CB 0.303 32.723 32.500 -0.133 0.000 0.737 218 K HN 0.450 nan 8.250 nan 0.000 0.460 219 D N -0.004 120.255 120.400 -0.234 0.000 2.360 219 D HA -0.017 4.614 4.640 -0.015 0.000 0.210 219 D C 0.625 176.812 176.300 -0.189 0.000 1.047 219 D CA 0.168 54.086 54.000 -0.137 0.000 0.854 219 D CB 0.346 41.099 40.800 -0.078 0.000 0.936 219 D HN 0.201 nan 8.370 nan 0.000 0.514 220 S N -0.918 114.651 115.700 -0.220 0.000 2.634 220 S HA 0.119 4.580 4.470 -0.015 0.000 0.261 220 S C 1.514 176.009 174.600 -0.174 0.000 1.271 220 S CA -0.317 57.759 58.200 -0.206 0.000 0.985 220 S CB 1.244 64.356 63.200 -0.147 0.000 0.968 220 S HN -0.080 nan 8.310 nan 0.000 0.568 221 T N 0.672 115.110 114.554 -0.194 0.000 2.746 221 T HA -0.078 4.263 4.350 -0.015 0.000 0.267 221 T C 1.246 175.897 174.700 -0.081 0.000 1.039 221 T CA 1.714 63.722 62.100 -0.153 0.000 1.142 221 T CB -0.642 68.104 68.868 -0.203 0.000 0.866 221 T HN 0.588 nan 8.240 nan 0.000 0.444 222 F N 2.029 121.856 119.950 -0.206 0.000 2.069 222 F HA 0.011 4.529 4.527 -0.015 0.000 0.298 222 F C 2.383 178.185 175.800 0.002 0.000 1.113 222 F CA 1.494 59.423 58.000 -0.119 0.000 1.214 222 F CB -0.925 38.003 39.000 -0.121 0.000 0.978 222 F HN 0.152 nan 8.300 nan 0.000 0.474 223 G N -0.999 107.686 108.800 -0.192 0.000 2.408 223 G HA2 -0.219 3.732 3.960 -0.015 0.000 0.217 223 G HA3 -0.219 3.732 3.960 -0.015 0.000 0.217 223 G C 1.658 176.532 174.900 -0.043 0.000 1.150 223 G CA 1.078 46.069 45.100 -0.181 0.000 0.776 223 G HN 0.539 nan 8.290 nan 0.000 0.542 224 S N -0.973 114.711 115.700 -0.027 0.000 2.456 224 S HA 0.175 4.636 4.470 -0.015 0.000 0.224 224 S C 1.915 176.584 174.600 0.114 0.000 1.035 224 S CA 0.947 59.188 58.200 0.068 0.000 0.940 224 S CB 0.402 63.600 63.200 -0.004 0.000 0.799 224 S HN 0.076 nan 8.310 nan 0.000 0.508 225 V N 1.166 121.100 119.914 0.035 0.000 2.911 225 V HA 0.218 4.328 4.120 -0.015 0.000 0.237 225 V C 2.387 178.482 176.094 0.002 0.000 1.156 225 V CA 0.721 63.039 62.300 0.031 0.000 1.180 225 V CB -0.175 31.653 31.823 0.008 0.000 0.932 225 V HN 0.347 nan 8.190 nan 0.000 0.483 226 E N 0.320 120.472 120.200 -0.080 0.000 2.051 226 E HA -0.107 4.234 4.350 -0.015 0.000 0.189 226 E C 2.256 178.726 176.600 -0.216 0.000 0.979 226 E CA 1.172 57.519 56.400 -0.089 0.000 0.803 226 E CB -0.079 29.632 29.700 0.019 0.000 0.761 226 E HN 0.309 nan 8.360 nan 0.000 0.451 227 V N 1.885 121.496 119.914 -0.505 0.000 2.282 227 V HA -0.272 3.839 4.120 -0.015 0.000 0.249 227 V C 1.960 177.783 176.094 -0.452 0.000 1.057 227 V CA 1.888 63.820 62.300 -0.612 0.000 1.032 227 V CB -0.626 30.660 31.823 -0.896 0.000 0.645 227 V HN 0.380 nan 8.190 nan 0.000 0.447 228 H N -0.724 118.259 119.070 -0.145 0.000 2.556 228 H HA 0.077 4.624 4.556 -0.014 0.000 0.268 228 H C 1.255 176.542 175.328 -0.068 0.000 0.996 228 H CA 0.885 56.878 56.048 -0.092 0.000 1.157 228 H CB -0.113 29.605 29.762 -0.073 0.000 1.355 228 H HN 0.519 nan 8.280 nan 0.000 0.597 229 N N 0.135 118.834 118.700 -0.002 0.000 2.187 229 N HA 0.132 4.862 4.740 -0.015 0.000 0.212 229 N C -0.331 175.160 175.510 -0.033 0.000 1.152 229 N CA -0.115 52.932 53.050 -0.006 0.000 0.872 229 N CB 0.824 39.314 38.487 0.005 0.000 1.025 229 N HN 0.068 nan 8.380 nan 0.000 0.514 230 L N 1.752 122.940 121.223 -0.059 0.000 2.433 230 L HA 0.121 4.451 4.340 -0.015 0.000 0.275 230 L C 0.210 177.051 176.870 -0.048 0.000 1.128 230 L CA 0.154 54.957 54.840 -0.061 0.000 0.875 230 L CB 0.441 42.456 42.059 -0.073 0.000 1.171 230 L HN 0.092 nan 8.230 nan 0.000 0.463 231 Q N 6.179 125.953 119.800 -0.043 0.000 2.322 231 Q HA 0.164 4.494 4.340 -0.015 0.000 0.256 231 Q C -1.398 174.581 176.000 -0.034 0.000 0.960 231 Q CA -1.835 53.948 55.803 -0.034 0.000 0.934 231 Q CB 1.466 30.185 28.738 -0.031 0.000 1.200 231 Q HN 0.403 nan 8.270 nan 0.000 0.435 232 P HA -0.186 nan 4.420 nan 0.000 0.221 232 P C 0.051 177.337 177.300 -0.023 0.000 1.145 232 P CA 1.195 64.279 63.100 -0.026 0.000 0.795 232 P CB 0.457 32.144 31.700 -0.022 0.000 0.775 233 E N 0.004 120.191 120.200 -0.022 0.000 2.274 233 E HA -0.078 4.263 4.350 -0.015 0.000 0.194 233 E C 1.903 178.490 176.600 -0.022 0.000 0.996 233 E CA 1.013 57.401 56.400 -0.019 0.000 0.840 233 E CB -0.302 29.388 29.700 -0.017 0.000 0.772 233 E HN 0.365 nan 8.360 nan 0.000 0.491 234 K N -0.245 120.138 120.400 -0.029 0.000 2.344 234 K HA 0.205 4.516 4.320 -0.015 0.000 0.200 234 K C -0.037 176.540 176.600 -0.038 0.000 1.132 234 K CA 0.156 56.423 56.287 -0.033 0.000 0.935 234 K CB 1.024 33.500 32.500 -0.041 0.000 1.089 234 K HN -0.101 nan 8.250 nan 0.000 0.496 235 V N 4.233 124.121 119.914 -0.043 0.000 2.383 235 V HA 0.048 4.159 4.120 -0.015 0.000 0.275 235 V C 1.057 177.125 176.094 -0.043 0.000 1.036 235 V CA -0.255 62.015 62.300 -0.051 0.000 0.889 235 V CB 1.434 33.222 31.823 -0.059 0.000 0.985 235 V HN 0.283 nan 8.190 nan 0.000 0.459 236 Q N 2.687 122.460 119.800 -0.045 0.000 2.297 236 Q HA 0.145 4.476 4.340 -0.015 0.000 0.203 236 Q C 0.159 176.133 176.000 -0.045 0.000 0.931 236 Q CA 0.623 56.404 55.803 -0.037 0.000 0.885 236 Q CB 0.400 29.120 28.738 -0.029 0.000 0.991 236 Q HN 0.647 nan 8.270 nan 0.000 0.498 237 T N 1.536 116.046 114.554 -0.072 0.000 2.952 237 T HA 0.493 4.833 4.350 -0.015 0.000 0.305 237 T C -1.557 173.061 174.700 -0.135 0.000 1.064 237 T CA -0.663 61.380 62.100 -0.095 0.000 1.008 237 T CB 2.106 70.902 68.868 -0.120 0.000 1.078 237 T HN 0.102 nan 8.240 nan 0.000 0.459 238 L N 2.906 124.066 121.223 -0.105 0.000 2.287 238 L HA 0.626 4.957 4.340 -0.015 0.000 0.287 238 L C -0.125 176.567 176.870 -0.297 0.000 1.022 238 L CA -0.327 54.432 54.840 -0.135 0.000 0.814 238 L CB 1.041 43.128 42.059 0.046 0.000 1.217 238 L HN 0.744 nan 8.230 nan 0.000 0.420 239 E N 4.708 124.655 120.200 -0.423 0.000 2.129 239 E HA 0.677 5.018 4.350 -0.015 0.000 0.268 239 E C -1.154 175.196 176.600 -0.417 0.000 0.900 239 E CA -0.784 55.346 56.400 -0.450 0.000 0.755 239 E CB 1.367 30.880 29.700 -0.313 0.000 1.117 239 E HN 0.819 nan 8.360 nan 0.000 0.410 240 A N 4.881 127.476 122.820 -0.374 0.000 2.331 240 A HA 0.386 4.697 4.320 -0.015 0.000 0.283 240 A C -1.243 176.361 177.584 0.034 0.000 1.142 240 A CA -0.570 51.363 52.037 -0.172 0.000 0.812 240 A CB 0.345 19.359 19.000 0.022 0.000 1.074 240 A HN 0.636 nan 8.150 nan 0.000 0.497 241 W N 2.804 124.024 121.300 -0.134 0.000 2.296 241 W HA 0.467 5.118 4.660 -0.015 0.000 0.316 241 W C -0.869 175.548 176.519 -0.170 0.000 1.022 241 W CA -1.135 56.098 57.345 -0.187 0.000 1.324 241 W CB 1.052 30.355 29.460 -0.261 0.000 1.227 241 W HN 0.339 nan 8.180 nan 0.000 0.409 242 V N 6.558 126.501 119.914 0.048 0.000 2.368 242 V HA 0.195 4.306 4.120 -0.015 0.000 0.266 242 V C 0.414 176.472 176.094 -0.061 0.000 1.045 242 V CA -0.640 61.649 62.300 -0.018 0.000 0.899 242 V CB 0.428 32.227 31.823 -0.040 0.000 1.006 242 V HN 0.126 nan 8.190 nan 0.000 0.470 243 I N 4.749 125.290 120.570 -0.048 0.000 2.337 243 I HA 0.280 4.441 4.170 -0.015 0.000 0.291 243 I C 0.549 176.655 176.117 -0.018 0.000 1.046 243 I CA -0.353 60.927 61.300 -0.033 0.000 1.324 243 I CB -0.108 37.883 38.000 -0.014 0.000 1.409 243 I HN 0.570 nan 8.210 nan 0.000 0.494 244 H N 3.950 122.947 119.070 -0.121 0.000 2.790 244 H HA 0.429 4.976 4.556 -0.015 0.000 0.358 244 H C 1.075 176.393 175.328 -0.016 0.000 1.103 244 H CA 0.274 56.285 56.048 -0.062 0.000 1.426 244 H CB 0.803 30.536 29.762 -0.048 0.000 1.424 244 H HN 0.799 nan 8.280 nan 0.000 0.599 245 G N 1.101 109.955 108.800 0.089 0.000 5.021 245 G HA2 0.415 4.366 3.960 -0.015 0.000 0.254 245 G HA3 0.415 4.366 3.960 -0.015 0.000 0.254 245 G C 0.044 174.977 174.900 0.054 0.000 0.932 245 G CA 0.166 45.302 45.100 0.060 0.000 0.743 245 G HN 0.870 nan 8.290 nan 0.000 0.441 246 G N -0.324 108.522 108.800 0.078 0.000 2.569 246 G HA2 0.600 4.551 3.960 -0.015 0.000 0.300 246 G HA3 0.600 4.551 3.960 -0.015 0.000 0.300 246 G C -0.285 174.657 174.900 0.069 0.000 1.269 246 G CA -0.958 44.179 45.100 0.063 0.000 0.959 246 G HN 0.256 nan 8.290 nan 0.000 0.478 247 R N 0.108 120.638 120.500 0.051 0.000 2.817 247 R HA 0.209 4.540 4.340 -0.015 0.000 0.264 247 R C 0.622 176.953 176.300 0.051 0.000 1.009 247 R CA 0.645 56.771 56.100 0.044 0.000 1.133 247 R CB 0.183 30.503 30.300 0.032 0.000 1.013 247 R HN 0.803 nan 8.270 nan 0.000 0.453 248 E N 0.269 120.492 120.200 0.040 0.000 4.619 248 E HA -0.286 4.055 4.350 -0.015 0.000 0.199 248 E C -0.857 175.769 176.600 0.043 0.000 1.490 248 E CA 1.892 58.311 56.400 0.032 0.000 2.467 248 E CB -0.391 29.324 29.700 0.026 0.000 2.095 248 E HN 0.780 nan 8.360 nan 0.000 0.456 249 D N -0.825 119.590 120.400 0.024 0.000 2.346 249 D HA 0.539 5.170 4.640 -0.015 0.000 0.249 249 D C 0.317 176.671 176.300 0.090 0.000 1.308 249 D CA 0.199 54.209 54.000 0.017 0.000 0.987 249 D CB 0.763 41.536 40.800 -0.045 0.000 1.114 249 D HN 0.406 nan 8.370 nan 0.000 0.529 250 S N -2.207 113.570 115.700 0.128 0.000 2.873 250 S HA 0.585 5.046 4.470 -0.015 0.000 0.303 250 S C -1.430 173.340 174.600 0.284 0.000 1.222 250 S CA -0.942 57.413 58.200 0.258 0.000 0.923 250 S CB 0.596 64.110 63.200 0.523 0.000 1.286 250 S HN 0.507 nan 8.310 nan 0.000 0.571 251 R N 1.011 121.724 120.500 0.355 0.000 2.810 251 R HA 0.556 4.887 4.340 -0.015 0.000 0.245 251 R C -1.188 175.338 176.300 0.378 0.000 1.168 251 R CA -0.780 55.483 56.100 0.273 0.000 1.096 251 R CB 0.221 30.613 30.300 0.152 0.000 1.259 251 R HN 0.473 nan 8.270 nan 0.000 0.518 252 D N 0.923 121.467 120.400 0.239 0.000 2.435 252 D HA 0.081 4.712 4.640 -0.015 0.000 0.230 252 D C 0.407 176.778 176.300 0.119 0.000 1.215 252 D CA 0.074 54.198 54.000 0.206 0.000 0.947 252 D CB 0.276 41.168 40.800 0.153 0.000 1.048 252 D HN 0.464 nan 8.370 nan 0.000 0.512 253 L N 2.118 123.387 121.223 0.077 0.000 2.376 253 L HA -0.069 4.261 4.340 -0.015 0.000 0.219 253 L C 2.232 179.117 176.870 0.024 0.000 1.133 253 L CA 0.112 54.944 54.840 -0.014 0.000 0.816 253 L CB -0.105 41.843 42.059 -0.185 0.000 0.933 253 L HN 0.473 nan 8.230 nan 0.000 0.449 254 c N -0.001 118.633 118.600 0.056 0.000 2.413 254 c HA -0.112 4.449 4.570 -0.015 0.000 0.292 254 c C 2.356 176.502 174.090 0.093 0.000 1.435 254 c CA 0.452 56.837 56.329 0.093 0.000 1.791 254 c CB -0.816 41.751 42.510 0.095 0.000 1.784 254 c HN 0.542 nan 8.230 nan 0.000 0.548 255 Q N 0.309 120.151 119.800 0.070 0.000 2.319 255 Q HA 0.125 4.455 4.340 -0.015 0.000 0.202 255 Q C 0.431 176.456 176.000 0.042 0.000 0.896 255 Q CA 0.193 56.031 55.803 0.057 0.000 0.942 255 Q CB -0.371 28.401 28.738 0.055 0.000 1.083 255 Q HN 0.705 nan 8.270 nan 0.000 0.510 256 D N 2.359 122.783 120.400 0.040 0.000 2.455 256 D HA -0.032 4.599 4.640 -0.015 0.000 0.241 256 D C -1.429 174.889 176.300 0.031 0.000 1.138 256 D CA -1.390 52.629 54.000 0.031 0.000 0.877 256 D CB 1.755 42.572 40.800 0.028 0.000 1.187 256 D HN -0.056 nan 8.370 nan 0.000 0.451 257 P HA -0.184 nan 4.420 nan 0.000 0.216 257 P C 1.371 178.692 177.300 0.036 0.000 1.150 257 P CA 1.639 64.753 63.100 0.023 0.000 0.837 257 P CB -0.239 31.475 31.700 0.024 0.000 0.786 258 T N -3.076 111.520 114.554 0.069 0.000 2.962 258 T HA -0.069 4.272 4.350 -0.015 0.000 0.270 258 T C 1.826 176.605 174.700 0.131 0.000 1.088 258 T CA 0.718 62.907 62.100 0.148 0.000 1.127 258 T CB -0.784 68.188 68.868 0.173 0.000 0.883 258 T HN -0.110 nan 8.240 nan 0.000 0.493 259 I N 0.920 121.518 120.570 0.047 0.000 2.333 259 I HA 0.053 4.213 4.170 -0.015 0.000 0.246 259 I C 2.487 178.483 176.117 -0.203 0.000 1.106 259 I CA 0.902 62.178 61.300 -0.041 0.000 1.411 259 I CB -0.837 37.205 38.000 0.069 0.000 1.082 259 I HN 0.206 nan 8.210 nan 0.000 0.420 260 K N 0.955 121.289 120.400 -0.110 0.000 2.147 260 K HA -0.201 4.110 4.320 -0.015 0.000 0.205 260 K C 1.880 178.366 176.600 -0.191 0.000 1.049 260 K CA 1.031 57.233 56.287 -0.142 0.000 0.936 260 K CB -0.311 32.154 32.500 -0.058 0.000 0.722 260 K HN 0.484 nan 8.250 nan 0.000 0.446 261 E N 0.800 120.919 120.200 -0.135 0.000 2.047 261 E HA -0.181 4.160 4.350 -0.015 0.000 0.191 261 E C 2.017 178.423 176.600 -0.323 0.000 0.987 261 E CA 0.679 57.008 56.400 -0.118 0.000 0.799 261 E CB -0.045 29.687 29.700 0.053 0.000 0.752 261 E HN 0.068 nan 8.360 nan 0.000 0.449 262 L N 1.974 122.848 121.223 -0.582 0.000 1.989 262 L HA -0.222 4.109 4.340 -0.015 0.000 0.211 262 L C 2.325 178.668 176.870 -0.879 0.000 1.071 262 L CA 2.446 56.666 54.840 -1.035 0.000 0.749 262 L CB -0.829 40.546 42.059 -1.141 0.000 0.890 262 L HN 0.265 nan 8.230 nan 0.000 0.431 263 E N -1.122 118.430 120.200 -1.080 0.000 2.070 263 E HA -0.293 4.048 4.350 -0.015 0.000 0.197 263 E C 2.271 178.590 176.600 -0.467 0.000 1.004 263 E CA 1.584 57.344 56.400 -1.066 0.000 0.805 263 E CB -0.293 28.908 29.700 -0.831 0.000 0.744 263 E HN 0.612 nan 8.360 nan 0.000 0.451 264 S N 0.004 115.502 115.700 -0.337 0.000 2.365 264 S HA -0.193 4.268 4.470 -0.015 0.000 0.225 264 S C 2.010 176.504 174.600 -0.177 0.000 1.039 264 S CA 1.556 59.640 58.200 -0.193 0.000 1.033 264 S CB -0.370 62.749 63.200 -0.134 0.000 0.887 264 S HN 0.367 nan 8.310 nan 0.000 0.447 265 I N 1.826 122.258 120.570 -0.229 0.000 2.179 265 I HA -0.167 3.994 4.170 -0.015 0.000 0.242 265 I C 2.358 178.365 176.117 -0.184 0.000 1.088 265 I CA 1.742 62.930 61.300 -0.187 0.000 1.357 265 I CB -0.459 37.402 38.000 -0.231 0.000 1.051 265 I HN 0.502 nan 8.210 nan 0.000 0.409 266 I N -2.275 118.157 120.570 -0.230 0.000 2.546 266 I HA -0.113 4.048 4.170 -0.015 0.000 0.255 266 I C 2.460 178.529 176.117 -0.080 0.000 1.163 266 I CA 1.036 62.252 61.300 -0.140 0.000 1.457 266 I CB -0.400 37.553 38.000 -0.078 0.000 1.092 266 I HN -0.024 nan 8.210 nan 0.000 0.434 267 S N 1.796 117.442 115.700 -0.090 0.000 2.365 267 S HA -0.209 4.251 4.470 -0.015 0.000 0.225 267 S C 1.942 176.516 174.600 -0.042 0.000 1.039 267 S CA 2.089 60.259 58.200 -0.051 0.000 1.033 267 S CB -0.327 62.836 63.200 -0.061 0.000 0.887 267 S HN 0.536 nan 8.310 nan 0.000 0.447 268 K N 0.575 120.944 120.400 -0.052 0.000 2.211 268 K HA 0.068 4.379 4.320 -0.015 0.000 0.203 268 K C 1.975 178.559 176.600 -0.026 0.000 1.050 268 K CA 0.633 56.900 56.287 -0.034 0.000 0.945 268 K CB -0.063 32.419 32.500 -0.030 0.000 0.732 268 K HN 0.192 nan 8.250 nan 0.000 0.451 269 R N 0.815 121.293 120.500 -0.036 0.000 2.323 269 R HA 0.016 4.347 4.340 -0.015 0.000 0.198 269 R C -0.035 176.249 176.300 -0.026 0.000 0.988 269 R CA 0.183 56.265 56.100 -0.030 0.000 1.041 269 R CB -0.476 29.794 30.300 -0.049 0.000 0.926 269 R HN 0.363 nan 8.270 nan 0.000 0.476 270 N N 0.488 119.174 118.700 -0.023 0.000 2.780 270 N HA -0.178 4.552 4.740 -0.015 0.000 0.247 270 N C -1.242 174.258 175.510 -0.016 0.000 1.076 270 N CA -0.028 53.012 53.050 -0.017 0.000 0.688 270 N CB -0.532 37.947 38.487 -0.014 0.000 0.957 270 N HN 0.154 nan 8.380 nan 0.000 0.551 271 I N 1.345 121.906 120.570 -0.015 0.000 2.582 271 I HA 0.180 4.341 4.170 -0.015 0.000 0.292 271 I C 0.177 176.302 176.117 0.013 0.000 1.066 271 I CA -0.688 60.606 61.300 -0.010 0.000 1.053 271 I CB 1.932 39.920 38.000 -0.021 0.000 1.241 271 I HN 0.099 nan 8.210 nan 0.000 0.421 272 Q N 3.939 123.746 119.800 0.012 0.000 2.352 272 Q HA 0.261 4.591 4.340 -0.015 0.000 0.260 272 Q C -1.124 174.923 176.000 0.078 0.000 0.976 272 Q CA 0.112 55.935 55.803 0.033 0.000 0.881 272 Q CB 1.189 29.927 28.738 0.001 0.000 1.235 272 Q HN 0.380 nan 8.270 nan 0.000 0.419 273 F N 1.199 121.115 119.950 -0.056 0.000 2.443 273 F HA 0.465 4.983 4.527 -0.015 0.000 0.335 273 F C -0.335 175.441 175.800 -0.040 0.000 1.104 273 F CA -0.366 57.597 58.000 -0.062 0.000 1.013 273 F CB 1.660 40.618 39.000 -0.071 0.000 1.136 273 F HN 0.424 nan 8.300 nan 0.000 0.470 274 S N 5.206 120.395 115.700 -0.852 0.000 2.548 274 S HA 0.749 5.210 4.470 -0.015 0.000 0.286 274 S C -1.563 172.474 174.600 -0.938 0.000 1.098 274 S CA -0.512 57.315 58.200 -0.620 0.000 0.930 274 S CB 1.236 64.262 63.200 -0.289 0.000 1.070 274 S HN 0.978 nan 8.310 nan 0.000 0.480 275 c N 4.143 122.474 118.600 -0.448 0.000 2.698 275 c HA 0.798 5.359 4.570 -0.015 0.000 0.309 275 c C -1.748 172.315 174.090 -0.045 0.000 1.186 275 c CA -0.475 55.712 56.329 -0.236 0.000 1.474 275 c CB 0.960 43.450 42.510 -0.033 0.000 2.020 275 c HN 0.967 nan 8.230 nan 0.000 0.474 276 K N 4.355 124.769 120.400 0.022 0.000 2.482 276 K HA 0.384 4.694 4.320 -0.015 0.000 0.251 276 K C -1.076 175.478 176.600 -0.078 0.000 0.936 276 K CA -0.526 55.755 56.287 -0.011 0.000 0.791 276 K CB 1.744 34.231 32.500 -0.022 0.000 1.213 276 K HN 0.701 nan 8.250 nan 0.000 0.428 277 N N 2.885 121.502 118.700 -0.139 0.000 2.488 277 N HA 0.249 4.979 4.740 -0.015 0.000 0.274 277 N C -0.390 174.835 175.510 -0.475 0.000 1.111 277 N CA 0.088 52.940 53.050 -0.330 0.000 0.974 277 N CB 1.139 39.261 38.487 -0.608 0.000 1.089 277 N HN 0.406 nan 8.380 nan 0.000 0.465 278 I N 3.157 123.465 120.570 -0.437 0.000 2.359 278 I HA 0.123 4.284 4.170 -0.015 0.000 0.284 278 I C 0.240 176.131 176.117 -0.376 0.000 1.018 278 I CA -0.522 60.516 61.300 -0.436 0.000 1.173 278 I CB 0.598 38.259 38.000 -0.565 0.000 1.326 278 I HN 0.505 nan 8.210 nan 0.000 0.462 279 Y N 4.537 124.678 120.300 -0.265 0.000 2.365 279 Y HA 0.136 4.677 4.550 -0.015 0.000 0.293 279 Y C 0.936 176.750 175.900 -0.142 0.000 1.119 279 Y CA 0.534 58.401 58.100 -0.387 0.000 1.203 279 Y CB 0.205 38.433 38.460 -0.386 0.000 1.026 279 Y HN 0.346 nan 8.280 nan 0.000 0.549 280 R N 0.624 121.163 120.500 0.065 0.000 2.443 280 R HA 0.204 4.535 4.340 -0.015 0.000 0.287 280 R C -2.285 174.084 176.300 0.114 0.000 1.425 280 R CA -1.605 54.543 56.100 0.081 0.000 1.300 280 R CB 0.771 31.116 30.300 0.075 0.000 1.129 280 R HN -0.010 nan 8.270 nan 0.000 0.577 281 P HA -0.287 nan 4.420 nan 0.000 0.218 281 P C 0.632 178.044 177.300 0.187 0.000 1.154 281 P CA 1.575 64.782 63.100 0.179 0.000 0.872 281 P CB 0.242 32.013 31.700 0.119 0.000 0.790 282 D N 0.444 120.911 120.400 0.113 0.000 2.104 282 D HA -0.212 4.419 4.640 -0.015 0.000 0.194 282 D C 1.944 178.285 176.300 0.068 0.000 0.994 282 D CA 1.446 55.491 54.000 0.075 0.000 0.830 282 D CB -0.875 39.956 40.800 0.052 0.000 0.959 282 D HN 0.240 nan 8.370 nan 0.000 0.452 283 K N -0.534 119.916 120.400 0.083 0.000 2.062 283 K HA -0.119 4.192 4.320 -0.015 0.000 0.205 283 K C 2.241 178.897 176.600 0.092 0.000 1.051 283 K CA 0.407 56.734 56.287 0.067 0.000 0.941 283 K CB -0.349 32.188 32.500 0.062 0.000 0.719 283 K HN 0.031 nan 8.250 nan 0.000 0.440 284 F N 2.203 122.145 119.950 -0.014 0.000 2.063 284 F HA -0.292 4.226 4.527 -0.015 0.000 0.298 284 F C 1.744 177.548 175.800 0.007 0.000 1.109 284 F CA 1.597 59.581 58.000 -0.027 0.000 1.212 284 F CB -0.573 38.396 39.000 -0.052 0.000 0.973 284 F HN 0.004 nan 8.300 nan 0.000 0.480 285 L N -0.022 121.099 121.223 -0.170 0.000 2.083 285 L HA -0.229 4.102 4.340 -0.015 0.000 0.209 285 L C 2.550 179.308 176.870 -0.187 0.000 1.083 285 L CA 1.406 56.096 54.840 -0.250 0.000 0.752 285 L CB -0.730 41.289 42.059 -0.067 0.000 0.899 285 L HN 0.320 nan 8.230 nan 0.000 0.433 286 Q N -1.092 118.647 119.800 -0.101 0.000 2.119 286 Q HA -0.192 4.139 4.340 -0.015 0.000 0.201 286 Q C 2.374 178.318 176.000 -0.095 0.000 0.972 286 Q CA 1.563 57.320 55.803 -0.077 0.000 0.847 286 Q CB -0.618 28.099 28.738 -0.036 0.000 0.903 286 Q HN 0.574 nan 8.270 nan 0.000 0.433 287 c N 0.079 118.616 118.600 -0.106 0.000 2.457 287 c HA -0.039 4.522 4.570 -0.015 0.000 0.278 287 c C 2.868 176.871 174.090 -0.146 0.000 1.309 287 c CA 0.318 56.590 56.329 -0.094 0.000 1.735 287 c CB -0.792 41.693 42.510 -0.043 0.000 1.992 287 c HN 0.264 nan 8.230 nan 0.000 0.493 288 V N 1.059 120.816 119.914 -0.260 0.000 2.427 288 V HA -0.201 3.909 4.120 -0.015 0.000 0.248 288 V C 2.332 178.300 176.094 -0.210 0.000 1.051 288 V CA 1.768 63.900 62.300 -0.280 0.000 1.048 288 V CB -0.612 30.943 31.823 -0.447 0.000 0.666 288 V HN 0.581 nan 8.190 nan 0.000 0.456 289 K N 0.331 120.623 120.400 -0.179 0.000 2.076 289 K HA -0.021 4.290 4.320 -0.015 0.000 0.204 289 K C 0.504 177.046 176.600 -0.098 0.000 1.051 289 K CA 1.060 57.267 56.287 -0.132 0.000 0.949 289 K CB -0.096 32.338 32.500 -0.109 0.000 0.726 289 K HN 0.379 nan 8.250 nan 0.000 0.443 290 N N 1.109 119.759 118.700 -0.085 0.000 2.955 290 N HA 0.113 4.844 4.740 -0.015 0.000 0.242 290 N C -2.314 173.163 175.510 -0.055 0.000 1.123 290 N CA -1.422 51.592 53.050 -0.060 0.000 0.949 290 N CB 1.432 39.891 38.487 -0.047 0.000 1.214 290 N HN -0.080 nan 8.380 nan 0.000 0.504 291 P HA -0.071 nan 4.420 nan 0.000 0.213 291 P C 0.102 177.385 177.300 -0.028 0.000 1.170 291 P CA 1.156 64.230 63.100 -0.044 0.000 0.889 291 P CB 0.385 32.060 31.700 -0.042 0.000 0.782 292 E N -0.323 119.862 120.200 -0.025 0.000 2.434 292 E HA 0.263 4.603 4.350 -0.015 0.000 0.243 292 E C -0.714 175.875 176.600 -0.017 0.000 1.250 292 E CA 0.072 56.462 56.400 -0.017 0.000 1.568 292 E CB -0.691 29.001 29.700 -0.013 0.000 1.435 292 E HN 0.141 nan 8.360 nan 0.000 0.432 293 D N -1.568 118.819 120.400 -0.020 0.000 2.759 293 D HA 0.267 4.898 4.640 -0.015 0.000 0.321 293 D C -1.139 175.150 176.300 -0.018 0.000 1.267 293 D CA 0.002 53.991 54.000 -0.018 0.000 0.933 293 D CB 0.946 41.734 40.800 -0.020 0.000 1.431 293 D HN -0.091 nan 8.370 nan 0.000 0.504 294 S N 0.144 115.834 115.700 -0.016 0.000 3.310 294 S HA -0.179 4.282 4.470 -0.015 0.000 0.381 294 S C -0.089 174.504 174.600 -0.011 0.000 0.908 294 S CA 0.411 58.602 58.200 -0.014 0.000 1.333 294 S CB -2.842 60.348 63.200 -0.017 0.000 0.931 294 S HN 1.151 nan 8.310 nan 0.000 0.570 295 S N 0.157 115.852 115.700 -0.009 0.000 3.959 295 S HA 0.125 4.586 4.470 -0.015 0.000 0.473 295 S C 0.972 175.569 174.600 -0.005 0.000 1.041 295 S CA 0.014 58.210 58.200 -0.007 0.000 1.364 295 S CB -1.304 61.892 63.200 -0.007 0.000 0.851 295 S HN 0.780 nan 8.310 nan 0.000 0.543 296 c N 0.000 118.599 118.600 -0.002 0.000 2.653 296 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 296 c CA 0.000 56.331 56.329 0.004 0.000 1.963 296 c CB 0.000 42.515 42.510 0.008 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568