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 3m9b_1_I DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.582 174.600 -0.030 0.000 1.055 52 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 52 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 53 A N 1.373 124.177 122.820 -0.026 0.000 2.229 53 A HA 0.312 4.632 4.320 0.000 0.000 0.211 53 A C 1.862 179.405 177.584 -0.069 0.000 1.193 53 A CA 0.286 52.283 52.037 -0.067 0.000 0.879 53 A CB -0.102 18.874 19.000 -0.040 0.000 0.911 53 A HN 0.198 nan 8.150 nan 0.000 0.492 54 R N 0.826 121.343 120.500 0.029 0.000 2.090 54 R HA -0.120 4.220 4.340 0.000 0.000 0.228 54 R C 0.970 177.296 176.300 0.042 0.000 1.110 54 R CA 1.824 57.984 56.100 0.100 0.000 0.973 54 R CB -0.516 29.836 30.300 0.086 0.000 0.869 54 R HN 0.508 nan 8.270 nan 0.000 0.440 55 D N 0.281 120.682 120.400 0.003 0.000 2.149 55 D HA -0.198 4.442 4.640 0.000 0.000 0.194 55 D C 1.606 177.889 176.300 -0.027 0.000 1.001 55 D CA 1.686 55.682 54.000 -0.006 0.000 0.849 55 D CB -0.041 40.751 40.800 -0.014 0.000 0.939 55 D HN 0.211 nan 8.370 nan 0.000 0.449 56 I N 0.096 120.612 120.570 -0.090 0.000 3.111 56 I HA -0.113 4.057 4.170 0.000 0.000 0.272 56 I C 1.691 177.720 176.117 -0.146 0.000 1.268 56 I CA 0.761 61.985 61.300 -0.127 0.000 1.467 56 I CB -0.111 37.791 38.000 -0.162 0.000 1.087 56 I HN 0.157 nan 8.210 nan 0.000 0.467 57 H N -0.254 118.816 119.070 -0.000 0.000 2.329 57 H HA -0.039 4.517 4.556 0.000 0.000 0.306 57 H C 2.019 177.347 175.328 -0.000 0.000 1.062 57 H CA 1.185 57.233 56.048 -0.000 0.000 1.364 57 H CB -0.349 29.413 29.762 -0.000 0.000 1.409 57 H HN 0.341 nan 8.280 nan 0.000 0.519 58 Q N 0.718 120.596 119.800 0.131 0.000 2.028 58 Q HA -0.195 4.145 4.340 0.000 0.000 0.213 58 Q C 2.443 178.470 176.000 0.045 0.000 1.017 58 Q CA 2.177 58.021 55.803 0.068 0.000 0.875 58 Q CB -0.181 28.584 28.738 0.045 0.000 0.962 58 Q HN 0.330 nan 8.270 nan 0.000 0.413 59 L N 0.036 121.276 121.223 0.027 0.000 1.944 59 L HA -0.239 4.101 4.340 0.000 0.000 0.218 59 L C 2.325 179.208 176.870 0.022 0.000 1.075 59 L CA 1.774 56.623 54.840 0.015 0.000 0.767 59 L CB -0.669 41.390 42.059 0.001 0.000 0.890 59 L HN 0.334 nan 8.230 nan 0.000 0.434 60 E N -0.457 119.758 120.200 0.025 0.000 2.448 60 E HA -0.210 4.140 4.350 0.000 0.000 0.203 60 E C 1.679 178.304 176.600 0.042 0.000 1.046 60 E CA 0.813 57.232 56.400 0.032 0.000 0.871 60 E CB -0.009 29.715 29.700 0.041 0.000 0.790 60 E HN 0.511 nan 8.360 nan 0.000 0.545 61 A N -0.319 122.529 122.820 0.046 0.000 2.288 61 A HA 0.150 4.470 4.320 0.000 0.000 0.216 61 A C 1.797 179.395 177.584 0.024 0.000 1.199 61 A CA -0.174 51.886 52.037 0.038 0.000 0.891 61 A CB 0.286 19.312 19.000 0.044 0.000 0.923 61 A HN -0.007 nan 8.150 nan 0.000 0.500 62 R N -0.045 120.468 120.500 0.022 0.000 2.055 62 R HA 0.120 4.460 4.340 0.000 0.000 0.226 62 R C 1.753 178.060 176.300 0.012 0.000 1.135 62 R CA 1.159 57.267 56.100 0.014 0.000 0.959 62 R CB -0.267 30.040 30.300 0.012 0.000 0.854 62 R HN 0.496 nan 8.270 nan 0.000 0.431 63 I N 1.403 121.980 120.570 0.012 0.000 2.052 63 I HA -0.353 3.817 4.170 0.000 0.000 0.235 63 I C 1.510 177.633 176.117 0.010 0.000 1.046 63 I CA 1.649 62.954 61.300 0.010 0.000 1.308 63 I CB -0.510 37.495 38.000 0.009 0.000 1.031 63 I HN 0.212 nan 8.210 nan 0.000 0.395 64 D N 0.106 120.514 120.400 0.013 0.000 2.322 64 D HA -0.183 4.457 4.640 0.000 0.000 0.210 64 D C 2.134 178.439 176.300 0.009 0.000 0.983 64 D CA 1.408 55.416 54.000 0.012 0.000 0.902 64 D CB -0.132 40.678 40.800 0.016 0.000 0.905 64 D HN 0.262 nan 8.370 nan 0.000 0.483 65 S N -1.237 114.469 115.700 0.009 0.000 2.468 65 S HA 0.094 4.564 4.470 0.000 0.000 0.226 65 S C 1.893 176.496 174.600 0.005 0.000 1.051 65 S CA -0.172 58.032 58.200 0.007 0.000 0.943 65 S CB 0.043 63.248 63.200 0.007 0.000 0.810 65 S HN 0.132 nan 8.310 nan 0.000 0.509 66 L N 1.608 122.834 121.223 0.005 0.000 1.988 66 L HA 0.083 4.423 4.340 0.000 0.000 0.207 66 L C 2.959 179.831 176.870 0.004 0.000 1.071 66 L CA 1.268 56.110 54.840 0.004 0.000 0.744 66 L CB -0.815 41.246 42.059 0.004 0.000 0.893 66 L HN 0.417 nan 8.230 nan 0.000 0.433 67 A N -0.213 122.610 122.820 0.004 0.000 2.245 67 A HA -0.087 4.233 4.320 0.000 0.000 0.217 67 A C 1.959 179.545 177.584 0.003 0.000 1.171 67 A CA 1.729 53.768 52.037 0.003 0.000 0.688 67 A CB -0.540 18.462 19.000 0.004 0.000 0.781 67 A HN 0.475 nan 8.150 nan 0.000 0.479 68 A N -1.767 121.055 122.820 0.003 0.000 2.469 68 A HA 0.360 4.680 4.320 0.000 0.000 0.245 68 A C 1.759 179.345 177.584 0.002 0.000 1.221 68 A CA 0.432 52.471 52.037 0.003 0.000 0.946 68 A CB -0.055 18.947 19.000 0.003 0.000 1.049 68 A HN 0.432 nan 8.150 nan 0.000 0.529 69 R N 0.003 120.504 120.500 0.002 0.000 2.128 69 R HA 0.006 4.346 4.340 0.000 0.000 0.211 69 R C 1.725 178.026 176.300 0.002 0.000 1.067 69 R CA 1.209 57.310 56.100 0.002 0.000 1.010 69 R CB -0.189 30.112 30.300 0.002 0.000 0.922 69 R HN 0.511 nan 8.270 nan 0.000 0.457 70 N N -0.399 118.302 118.700 0.002 0.000 2.364 70 N HA -0.121 4.619 4.740 0.000 0.000 0.183 70 N C 1.312 176.823 175.510 0.001 0.000 1.022 70 N CA 1.365 54.416 53.050 0.001 0.000 0.883 70 N CB 0.072 38.560 38.487 0.002 0.000 0.965 70 N HN 0.013 nan 8.380 nan 0.000 0.438 71 S N -1.080 114.621 115.700 0.001 0.000 2.517 71 S HA 0.169 4.639 4.470 0.000 0.000 0.214 71 S C 1.478 176.078 174.600 0.001 0.000 0.991 71 S CA -0.074 58.127 58.200 0.001 0.000 0.906 71 S CB -0.034 63.167 63.200 0.001 0.000 0.789 71 S HN 0.292 nan 8.310 nan 0.000 0.513 72 K N 0.597 120.997 120.400 0.001 0.000 2.186 72 K HA 0.181 4.501 4.320 0.000 0.000 0.202 72 K C 1.683 178.284 176.600 0.000 0.000 1.052 72 K CA 0.572 56.859 56.287 0.001 0.000 0.965 72 K CB -0.001 32.499 32.500 0.001 0.000 0.746 72 K HN 0.334 nan 8.250 nan 0.000 0.457 73 L N 0.341 121.564 121.223 0.001 0.000 2.023 73 L HA -0.140 4.200 4.340 0.000 0.000 0.205 73 L C 2.463 179.333 176.870 0.000 0.000 1.073 73 L CA 0.495 55.335 54.840 0.000 0.000 0.745 73 L CB -0.404 41.655 42.059 0.000 0.000 0.900 73 L HN 0.184 nan 8.230 nan 0.000 0.435 74 M N 0.112 119.712 119.600 0.000 0.000 2.190 74 M HA -0.358 4.122 4.480 0.000 0.000 0.252 74 M C 2.208 178.508 176.300 0.000 0.000 1.076 74 M CA 1.960 57.260 55.300 0.000 0.000 1.079 74 M CB -0.974 31.626 32.600 0.000 0.000 1.303 74 M HN 0.339 nan 8.290 nan 0.000 0.412 75 E N -1.260 118.940 120.200 0.000 0.000 2.076 75 E HA -0.133 4.217 4.350 0.000 0.000 0.190 75 E C 1.664 178.264 176.600 -0.000 0.000 0.979 75 E CA 1.739 58.139 56.400 -0.000 0.000 0.807 75 E CB 0.081 29.782 29.700 0.000 0.000 0.761 75 E HN 0.665 nan 8.360 nan 0.000 0.454 76 T N 0.398 114.952 114.554 -0.000 0.000 2.904 76 T HA -0.082 4.268 4.350 0.000 0.000 0.267 76 T C 1.948 176.648 174.700 -0.000 0.000 1.059 76 T CA 0.382 62.482 62.100 -0.000 0.000 1.137 76 T CB -0.141 68.727 68.868 -0.000 0.000 0.879 76 T HN 0.096 nan 8.240 nan 0.000 0.467 77 L N 1.058 122.281 121.223 -0.000 0.000 2.201 77 L HA 0.134 4.474 4.340 0.000 0.000 0.212 77 L C 2.307 179.177 176.870 -0.001 0.000 1.105 77 L CA 1.701 56.541 54.840 -0.000 0.000 0.775 77 L CB -0.830 41.228 42.059 -0.000 0.000 0.913 77 L HN 0.310 nan 8.230 nan 0.000 0.440 78 K N -0.125 120.274 120.400 -0.001 0.000 2.025 78 K HA -0.203 4.117 4.320 0.000 0.000 0.207 78 K C 1.817 178.416 176.600 -0.001 0.000 1.049 78 K CA 1.210 57.497 56.287 -0.001 0.000 0.933 78 K CB -0.025 32.475 32.500 -0.001 0.000 0.714 78 K HN 0.243 nan 8.250 nan 0.000 0.438 79 E N -0.299 119.901 120.200 -0.001 0.000 2.511 79 E HA -0.071 4.279 4.350 0.000 0.000 0.196 79 E C 1.141 177.740 176.600 -0.001 0.000 1.066 79 E CA 0.354 56.753 56.400 -0.001 0.000 0.871 79 E CB 0.283 29.983 29.700 -0.001 0.000 0.863 79 E HN 0.391 nan 8.360 nan 0.000 0.520 80 A N 0.625 123.445 122.820 -0.001 0.000 1.924 80 A HA 0.036 4.356 4.320 0.000 0.000 0.211 80 A C 2.101 179.684 177.584 -0.001 0.000 1.198 80 A CA 0.231 52.267 52.037 -0.001 0.000 0.657 80 A CB -0.098 18.901 19.000 -0.001 0.000 0.852 80 A HN 0.069 nan 8.150 nan 0.000 0.454 81 R N -0.215 120.285 120.500 -0.001 0.000 2.105 81 R HA -0.180 4.160 4.340 0.000 0.000 0.239 81 R C 2.421 178.720 176.300 -0.001 0.000 1.135 81 R CA 1.626 57.725 56.100 -0.001 0.000 0.967 81 R CB -0.234 30.065 30.300 -0.001 0.000 0.861 81 R HN 0.781 nan 8.270 nan 0.000 0.442 82 Q N 0.450 120.249 119.800 -0.001 0.000 2.369 82 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 82 Q C 1.359 177.358 176.000 -0.002 0.000 0.963 82 Q CA 1.264 57.066 55.803 -0.001 0.000 0.894 82 Q CB 0.271 29.008 28.738 -0.001 0.000 0.965 82 Q HN 0.448 nan 8.270 nan 0.000 0.475 83 Q N -0.620 119.179 119.800 -0.002 0.000 2.396 83 Q HA 0.095 4.435 4.340 0.000 0.000 0.220 83 Q C 1.739 177.738 176.000 -0.002 0.000 0.900 83 Q CA -0.051 55.751 55.803 -0.002 0.000 0.925 83 Q CB 0.464 29.201 28.738 -0.001 0.000 1.065 83 Q HN 0.296 nan 8.270 nan 0.000 0.535 84 L N 0.677 121.899 121.223 -0.002 0.000 2.418 84 L HA 0.003 4.343 4.340 0.000 0.000 0.218 84 L C 1.351 178.220 176.870 -0.002 0.000 1.125 84 L CA 0.833 55.672 54.840 -0.002 0.000 0.835 84 L CB 0.001 42.059 42.059 -0.002 0.000 0.953 84 L HN 0.280 nan 8.230 nan 0.000 0.454 85 L N -0.594 120.628 121.223 -0.002 0.000 2.316 85 L HA 0.146 4.486 4.340 0.000 0.000 0.207 85 L C 2.684 179.553 176.870 -0.003 0.000 1.070 85 L CA 1.284 56.123 54.840 -0.003 0.000 0.820 85 L CB -1.388 40.670 42.059 -0.002 0.000 0.992 85 L HN 0.162 nan 8.230 nan 0.000 0.466 86 A N -0.348 122.470 122.820 -0.003 0.000 2.015 86 A HA -0.156 4.164 4.320 0.000 0.000 0.219 86 A C 2.180 179.762 177.584 -0.003 0.000 1.163 86 A CA 1.121 53.156 52.037 -0.003 0.000 0.646 86 A CB -0.433 18.566 19.000 -0.002 0.000 0.806 86 A HN 0.302 nan 8.150 nan 0.000 0.448 87 L N -0.555 120.666 121.223 -0.003 0.000 2.007 87 L HA -0.049 4.291 4.340 0.000 0.000 0.205 87 L C 2.439 179.307 176.870 -0.004 0.000 1.073 87 L CA 1.921 56.759 54.840 -0.003 0.000 0.744 87 L CB -0.939 41.118 42.059 -0.003 0.000 0.898 87 L HN 0.433 nan 8.230 nan 0.000 0.435 88 R N -0.003 120.495 120.500 -0.003 0.000 2.139 88 R HA -0.229 4.111 4.340 0.000 0.000 0.243 88 R C 2.207 178.505 176.300 -0.004 0.000 1.145 88 R CA 1.904 58.002 56.100 -0.004 0.000 0.976 88 R CB -0.096 30.202 30.300 -0.003 0.000 0.866 88 R HN 0.633 nan 8.270 nan 0.000 0.449 89 E N 0.599 120.796 120.200 -0.004 0.000 2.047 89 E HA -0.227 4.123 4.350 0.000 0.000 0.191 89 E C 1.339 177.935 176.600 -0.006 0.000 0.987 89 E CA 1.257 57.654 56.400 -0.005 0.000 0.799 89 E CB -0.231 29.466 29.700 -0.005 0.000 0.752 89 E HN 0.429 nan 8.360 nan 0.000 0.449 90 E N 0.569 120.766 120.200 -0.005 0.000 2.065 90 E HA -0.200 4.150 4.350 0.000 0.000 0.201 90 E C 2.332 178.928 176.600 -0.006 0.000 1.016 90 E CA 1.833 58.229 56.400 -0.006 0.000 0.818 90 E CB -0.111 29.586 29.700 -0.005 0.000 0.749 90 E HN 0.170 nan 8.360 nan 0.000 0.453 91 V N 1.831 121.742 119.914 -0.006 0.000 2.515 91 V HA -0.207 3.913 4.120 0.000 0.000 0.250 91 V C 1.700 177.790 176.094 -0.007 0.000 1.058 91 V CA 1.713 64.010 62.300 -0.006 0.000 1.064 91 V CB -0.365 31.455 31.823 -0.005 0.000 0.675 91 V HN 0.206 nan 8.190 nan 0.000 0.461 92 D N -0.350 120.046 120.400 -0.007 0.000 2.218 92 D HA -0.158 4.482 4.640 0.000 0.000 0.204 92 D C 2.310 178.605 176.300 -0.009 0.000 0.976 92 D CA 0.920 54.915 54.000 -0.007 0.000 0.853 92 D CB -0.119 40.677 40.800 -0.007 0.000 0.939 92 D HN 0.315 nan 8.370 nan 0.000 0.481 93 R N 0.220 120.715 120.500 -0.009 0.000 2.115 93 R HA 0.020 4.360 4.340 0.000 0.000 0.230 93 R C 2.309 178.601 176.300 -0.013 0.000 1.111 93 R CA 0.483 56.577 56.100 -0.011 0.000 0.976 93 R CB -0.071 30.223 30.300 -0.011 0.000 0.870 93 R HN 0.162 nan 8.270 nan 0.000 0.445 94 L N -0.831 120.385 121.223 -0.012 0.000 2.275 94 L HA -0.014 4.326 4.340 0.000 0.000 0.215 94 L C 2.307 179.169 176.870 -0.013 0.000 1.119 94 L CA 0.985 55.817 54.840 -0.012 0.000 0.790 94 L CB -0.592 41.461 42.059 -0.010 0.000 0.919 94 L HN 0.421 nan 8.230 nan 0.000 0.443 95 G N 0.330 109.122 108.800 -0.012 0.000 2.421 95 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 95 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 95 G C 0.825 175.716 174.900 -0.015 0.000 1.171 95 G CA -0.036 45.057 45.100 -0.012 0.000 0.775 95 G HN 0.549 nan 8.290 nan 0.000 0.543 96 Q N 2.110 121.900 119.800 -0.016 0.000 2.255 96 Q HA 0.262 4.602 4.340 0.000 0.000 0.280 96 Q C -2.318 173.668 176.000 -0.024 0.000 1.068 96 Q CA -1.569 54.222 55.803 -0.019 0.000 0.911 96 Q CB 0.482 29.208 28.738 -0.020 0.000 1.157 96 Q HN 0.158 nan 8.270 nan 0.000 0.380 97 P HA 0.098 nan 4.420 nan 0.000 0.270 97 P C -2.067 175.208 177.300 -0.042 0.000 1.223 97 P CA -0.808 62.274 63.100 -0.030 0.000 0.785 97 P CB -0.231 31.453 31.700 -0.028 0.000 0.923 98 P HA 0.074 nan 4.420 nan 0.000 0.300 98 P C -0.501 176.742 177.300 -0.096 0.000 1.294 98 P CA -0.066 62.993 63.100 -0.068 0.000 0.757 98 P CB 0.297 31.960 31.700 -0.062 0.000 1.377 99 S N -1.701 113.912 115.700 -0.145 0.000 2.614 99 S HA 0.557 5.027 4.470 0.000 0.000 0.288 99 S C 0.018 174.464 174.600 -0.257 0.000 1.137 99 S CA -0.564 57.511 58.200 -0.209 0.000 0.992 99 S CB 1.506 64.534 63.200 -0.286 0.000 1.026 99 S HN 0.719 nan 8.310 nan 0.000 0.486 100 G N 1.498 110.189 108.800 -0.181 0.000 2.476 100 G HA2 0.557 4.517 3.960 0.000 0.000 0.269 100 G HA3 0.557 4.517 3.960 0.000 0.000 0.269 100 G C -1.434 173.391 174.900 -0.124 0.000 1.195 100 G CA 0.037 45.063 45.100 -0.124 0.000 0.843 100 G HN 0.487 nan 8.290 nan 0.000 0.545 101 Y N -0.659 119.645 120.300 0.007 0.000 2.598 101 Y HA 0.767 5.317 4.550 0.000 0.000 0.340 101 Y C 0.709 176.630 175.900 0.035 0.000 1.038 101 Y CA -0.395 57.711 58.100 0.010 0.000 1.100 101 Y CB 2.660 41.122 38.460 0.002 0.000 1.281 101 Y HN 0.971 nan 8.280 nan 0.000 0.488 102 G N -0.345 108.594 108.800 0.231 0.000 2.368 102 G HA2 0.461 4.421 3.960 0.000 0.000 0.293 102 G HA3 0.461 4.421 3.960 0.000 0.000 0.293 102 G C -2.222 172.769 174.900 0.151 0.000 1.467 102 G CA -0.806 44.408 45.100 0.189 0.000 0.804 102 G HN 0.456 nan 8.290 nan 0.000 0.535 103 V N 0.026 120.059 119.914 0.198 0.000 2.863 103 V HA 0.680 4.800 4.120 0.000 0.000 0.307 103 V C 0.083 176.215 176.094 0.064 0.000 1.061 103 V CA -0.819 61.551 62.300 0.115 0.000 1.024 103 V CB 1.633 33.533 31.823 0.128 0.000 1.049 103 V HN 0.786 nan 8.190 nan 0.000 0.471 104 L N 2.480 123.659 121.223 -0.074 0.000 2.265 104 L HA 0.455 4.796 4.340 0.000 0.000 0.289 104 L C 0.228 176.962 176.870 -0.227 0.000 1.033 104 L CA 0.396 55.168 54.840 -0.113 0.000 0.814 104 L CB 0.971 42.964 42.059 -0.111 0.000 1.203 104 L HN 0.545 nan 8.230 nan 0.000 0.423 105 L N 4.883 126.047 121.223 -0.098 0.000 2.500 105 L HA 0.668 5.008 4.340 0.000 0.000 0.219 105 L C 0.231 176.987 176.870 -0.191 0.000 1.057 105 L CA 0.791 55.605 54.840 -0.045 0.000 0.854 105 L CB 0.171 42.294 42.059 0.106 0.000 1.078 105 L HN 0.780 nan 8.230 nan 0.000 0.480 106 A N -1.537 121.143 122.820 -0.234 0.000 2.560 106 A HA 0.509 4.829 4.320 0.000 0.000 0.300 106 A C -0.358 177.026 177.584 -0.333 0.000 1.062 106 A CA -0.496 51.350 52.037 -0.319 0.000 0.767 106 A CB -0.003 18.742 19.000 -0.424 0.000 1.288 106 A HN -0.001 nan 8.150 nan 0.000 0.396 107 T N 1.139 115.560 114.554 -0.222 0.000 2.940 107 T HA 0.472 4.822 4.350 0.000 0.000 0.309 107 T C -0.108 174.502 174.700 -0.149 0.000 1.056 107 T CA 0.171 62.184 62.100 -0.145 0.000 1.137 107 T CB 0.229 69.061 68.868 -0.060 0.000 0.976 107 T HN 0.564 nan 8.240 nan 0.000 0.547 108 H N 1.714 120.770 119.070 -0.024 0.000 2.489 108 H HA 0.244 4.800 4.556 0.000 0.000 0.343 108 H C 0.557 175.879 175.328 -0.011 0.000 1.086 108 H CA -1.371 54.666 56.048 -0.018 0.000 1.198 108 H CB 1.590 31.346 29.762 -0.011 0.000 1.490 108 H HN 0.781 nan 8.280 nan 0.000 0.504 109 D N 0.728 121.205 120.400 0.129 0.000 2.379 109 D HA -0.105 4.535 4.640 0.000 0.000 0.243 109 D C 0.407 176.725 176.300 0.030 0.000 1.088 109 D CA 0.240 54.273 54.000 0.056 0.000 0.925 109 D CB 0.543 41.364 40.800 0.035 0.000 0.888 109 D HN 0.414 nan 8.370 nan 0.000 0.529 110 D N 0.564 120.986 120.400 0.037 0.000 2.399 110 D HA 0.012 4.652 4.640 0.000 0.000 0.288 110 D C -0.146 176.178 176.300 0.040 0.000 1.197 110 D CA -0.345 53.665 54.000 0.016 0.000 1.081 110 D CB 0.992 41.783 40.800 -0.015 0.000 1.139 110 D HN -0.161 nan 8.370 nan 0.000 0.554 111 D N -1.105 119.317 120.400 0.036 0.000 2.395 111 D HA 0.079 4.719 4.640 0.000 0.000 0.213 111 D C -0.211 176.119 176.300 0.050 0.000 1.110 111 D CA 0.025 54.047 54.000 0.036 0.000 0.835 111 D CB 0.371 41.184 40.800 0.021 0.000 0.965 111 D HN 0.228 nan 8.370 nan 0.000 0.505 112 T N -1.786 112.818 114.554 0.084 0.000 2.944 112 T HA 0.632 4.982 4.350 0.000 0.000 0.284 112 T C 0.065 174.834 174.700 0.114 0.000 1.010 112 T CA -0.728 61.431 62.100 0.100 0.000 1.025 112 T CB 1.790 70.728 68.868 0.116 0.000 1.079 112 T HN -0.124 nan 8.240 nan 0.000 0.516 113 V N -0.674 119.279 119.914 0.066 0.000 2.823 113 V HA 0.592 4.712 4.120 0.000 0.000 0.312 113 V C -0.929 175.168 176.094 0.004 0.000 1.072 113 V CA -1.167 61.129 62.300 -0.006 0.000 0.937 113 V CB 1.801 33.609 31.823 -0.025 0.000 1.013 113 V HN 0.844 nan 8.190 nan 0.000 0.430 114 D N 2.668 123.021 120.400 -0.078 0.000 2.422 114 D HA 0.501 5.141 4.640 0.000 0.000 0.227 114 D C 0.260 176.572 176.300 0.020 0.000 1.190 114 D CA 0.252 54.240 54.000 -0.019 0.000 0.905 114 D CB 0.981 41.729 40.800 -0.087 0.000 1.034 114 D HN 0.719 nan 8.370 nan 0.000 0.507 115 V N -0.085 119.866 119.914 0.062 0.000 3.406 115 V HA 0.625 4.745 4.120 0.000 0.000 0.305 115 V C -0.285 175.932 176.094 0.205 0.000 1.136 115 V CA -1.031 61.332 62.300 0.106 0.000 1.011 115 V CB 1.366 33.237 31.823 0.081 0.000 1.221 115 V HN 0.234 nan 8.190 nan 0.000 0.454 116 F N 0.010 119.994 119.950 0.056 0.000 2.659 116 F HA 0.610 5.137 4.527 0.000 0.000 0.342 116 F C 0.259 176.105 175.800 0.076 0.000 1.168 116 F CA 0.175 58.224 58.000 0.081 0.000 1.003 116 F CB 1.684 40.755 39.000 0.118 0.000 1.267 116 F HN 0.864 nan 8.300 nan 0.000 0.463 117 T N 1.243 115.735 114.554 -0.105 0.000 2.124 117 T HA 0.229 4.579 4.350 0.000 0.000 0.184 117 T C 0.291 174.967 174.700 -0.039 0.000 0.688 117 T CA 0.009 62.106 62.100 -0.004 0.000 1.680 117 T CB 0.143 69.011 68.868 0.000 0.000 3.188 117 T HN 0.311 nan 8.240 nan 0.000 0.398 118 S N 1.090 116.762 115.700 -0.048 0.000 3.944 118 S HA 0.403 4.873 4.470 0.000 0.000 0.215 118 S C 1.311 175.864 174.600 -0.077 0.000 1.220 118 S CA 0.315 58.499 58.200 -0.027 0.000 0.950 118 S CB -0.930 62.257 63.200 -0.022 0.000 1.615 118 S HN 1.119 nan 8.310 nan 0.000 0.466 119 G N 2.790 111.538 108.800 -0.086 0.000 2.458 119 G HA2 -0.346 3.614 3.960 0.000 0.000 0.237 119 G HA3 -0.346 3.614 3.960 0.000 0.000 0.237 119 G C 0.343 174.989 174.900 -0.422 0.000 1.113 119 G CA 0.357 45.389 45.100 -0.114 0.000 0.655 119 G HN 0.700 nan 8.290 nan 0.000 0.513 120 R N -0.063 120.144 120.500 -0.489 0.000 2.917 120 R HA 0.823 5.163 4.340 0.000 0.000 0.220 120 R C 0.046 175.892 176.300 -0.757 0.000 1.485 120 R CA -0.487 55.304 56.100 -0.515 0.000 1.037 120 R CB 0.593 30.768 30.300 -0.207 0.000 1.929 120 R HN 0.188 nan 8.270 nan 0.000 0.526 121 K N 1.054 121.268 120.400 -0.310 0.000 2.527 121 K HA 0.331 4.651 4.320 0.000 0.000 0.240 121 K C -1.180 175.405 176.600 -0.024 0.000 0.989 121 K CA -0.239 55.987 56.287 -0.102 0.000 0.985 121 K CB 0.755 33.319 32.500 0.107 0.000 1.221 121 K HN 0.521 nan 8.250 nan 0.000 0.458 122 M N 2.053 121.639 119.600 -0.023 0.000 2.578 122 M HA 0.499 4.979 4.480 0.000 0.000 0.321 122 M C -0.209 176.116 176.300 0.042 0.000 1.182 122 M CA -0.965 54.340 55.300 0.008 0.000 0.965 122 M CB 2.090 34.682 32.600 -0.012 0.000 1.694 122 M HN 0.206 nan 8.290 nan 0.000 0.461 123 R N 2.679 123.209 120.500 0.051 0.000 2.255 123 R HA 0.768 5.108 4.340 0.000 0.000 0.326 123 R C -1.378 174.953 176.300 0.051 0.000 0.986 123 R CA -0.408 55.735 56.100 0.072 0.000 0.847 123 R CB 0.895 31.256 30.300 0.102 0.000 1.111 123 R HN 0.758 nan 8.270 nan 0.000 0.452 124 L N -0.592 120.660 121.223 0.048 0.000 2.469 124 L HA 0.657 4.997 4.340 0.000 0.000 0.256 124 L C -0.372 176.518 176.870 0.033 0.000 1.006 124 L CA -1.137 53.722 54.840 0.032 0.000 0.832 124 L CB 2.141 44.213 42.059 0.021 0.000 1.421 124 L HN 0.421 nan 8.230 nan 0.000 0.410 125 T N -1.630 112.938 114.554 0.024 0.000 2.904 125 T HA 0.484 4.834 4.350 0.000 0.000 0.290 125 T C 0.087 174.797 174.700 0.016 0.000 1.018 125 T CA -0.475 61.638 62.100 0.021 0.000 1.075 125 T CB 1.158 70.035 68.868 0.015 0.000 0.986 125 T HN 0.665 nan 8.240 nan 0.000 0.523 126 C N 1.581 120.890 119.300 0.015 0.000 2.351 126 C HA 0.685 5.145 4.460 0.000 0.000 0.359 126 C C 1.163 176.157 174.990 0.006 0.000 1.193 126 C CA -0.593 58.430 59.018 0.010 0.000 2.270 126 C CB 1.215 28.960 27.740 0.010 0.000 2.369 126 C HN 1.017 nan 8.230 nan 0.000 0.553 127 S N 1.732 117.434 115.700 0.003 0.000 2.523 127 S HA 0.218 4.688 4.470 0.000 0.000 0.275 127 S C -1.510 173.090 174.600 0.001 0.000 1.281 127 S CA -0.874 57.327 58.200 0.001 0.000 1.050 127 S CB 0.621 63.820 63.200 -0.002 0.000 0.937 127 S HN 0.571 nan 8.310 nan 0.000 0.492 128 P HA -0.137 nan 4.420 nan 0.000 0.224 128 P C 0.673 177.973 177.300 0.000 0.000 1.138 128 P CA 0.994 64.094 63.100 0.001 0.000 0.780 128 P CB -0.098 31.602 31.700 0.000 0.000 0.755 129 N N -0.818 117.882 118.700 -0.001 0.000 2.220 129 N HA 0.011 4.751 4.740 0.000 0.000 0.195 129 N C 0.332 175.841 175.510 -0.002 0.000 1.123 129 N CA -0.040 53.010 53.050 -0.001 0.000 0.874 129 N CB -0.319 38.167 38.487 -0.002 0.000 0.995 129 N HN 0.088 nan 8.380 nan 0.000 0.498 130 I N -2.463 118.106 120.570 -0.001 0.000 2.947 130 I HA 0.415 4.585 4.170 0.000 0.000 0.314 130 I C 0.020 176.136 176.117 -0.002 0.000 1.028 130 I CA -1.036 60.263 61.300 -0.002 0.000 1.077 130 I CB 0.597 38.595 38.000 -0.004 0.000 1.274 130 I HN -0.261 nan 8.210 nan 0.000 0.485 131 D N 3.078 123.476 120.400 -0.003 0.000 2.482 131 D HA 0.127 4.767 4.640 0.000 0.000 0.244 131 D C 1.531 177.831 176.300 -0.000 0.000 1.242 131 D CA 0.865 54.864 54.000 -0.002 0.000 1.097 131 D CB 0.546 41.344 40.800 -0.003 0.000 1.109 131 D HN 0.811 nan 8.370 nan 0.000 0.510 132 A N 3.244 126.065 122.820 0.002 0.000 2.027 132 A HA -0.327 3.993 4.320 0.000 0.000 0.238 132 A C 1.721 179.309 177.584 0.006 0.000 1.809 132 A CA 2.876 54.916 52.037 0.006 0.000 0.738 132 A CB -0.157 18.847 19.000 0.007 0.000 0.832 132 A HN 0.644 nan 8.150 nan 0.000 0.554 133 A N -3.083 119.739 122.820 0.004 0.000 2.644 133 A HA 0.422 4.742 4.320 0.000 0.000 0.193 133 A C 1.254 178.839 177.584 0.002 0.000 1.464 133 A CA 1.157 53.196 52.037 0.003 0.000 1.095 133 A CB -0.446 18.559 19.000 0.009 0.000 1.405 133 A HN 1.372 nan 8.150 nan 0.000 0.558 134 S N 1.734 117.436 115.700 0.003 0.000 2.667 134 S HA 0.454 4.924 4.470 0.000 0.000 0.251 134 S C 0.423 175.024 174.600 0.002 0.000 1.075 134 S CA -0.417 57.786 58.200 0.005 0.000 1.130 134 S CB -1.348 61.855 63.200 0.007 0.000 0.795 134 S HN 0.695 nan 8.310 nan 0.000 0.462 135 L N -1.433 119.787 121.223 -0.005 0.000 2.334 135 L HA 0.792 5.132 4.340 0.000 0.000 0.275 135 L C -0.762 176.109 176.870 0.003 0.000 1.036 135 L CA -1.147 53.687 54.840 -0.011 0.000 0.807 135 L CB 0.921 42.964 42.059 -0.028 0.000 1.231 135 L HN -0.129 nan 8.230 nan 0.000 0.438 136 K N 1.682 122.099 120.400 0.029 0.000 2.138 136 K HA 0.338 4.658 4.320 0.000 0.000 0.263 136 K C -0.564 176.076 176.600 0.066 0.000 0.965 136 K CA -0.585 55.747 56.287 0.075 0.000 0.868 136 K CB 1.313 33.907 32.500 0.156 0.000 1.083 136 K HN 0.418 nan 8.250 nan 0.000 0.443 137 K N 1.500 121.919 120.400 0.032 0.000 2.405 137 K HA -0.032 4.288 4.320 0.000 0.000 0.273 137 K C 0.383 176.914 176.600 -0.116 0.000 1.116 137 K CA 1.161 57.431 56.287 -0.028 0.000 1.155 137 K CB -0.341 32.183 32.500 0.040 0.000 0.858 137 K HN 0.922 nan 8.250 nan 0.000 0.477 138 G N 2.458 111.029 108.800 -0.381 0.000 2.215 138 G HA2 -0.228 3.732 3.960 0.000 0.000 0.198 138 G HA3 -0.228 3.732 3.960 0.000 0.000 0.198 138 G C -0.190 174.752 174.900 0.070 0.000 1.047 138 G CA 0.092 44.752 45.100 -0.733 0.000 0.747 138 G HN 0.681 nan 8.290 nan 0.000 0.495 139 Q N -0.369 119.495 119.800 0.107 0.000 2.215 139 Q HA 0.696 5.036 4.340 0.000 0.000 0.256 139 Q C -0.329 175.626 176.000 -0.075 0.000 0.972 139 Q CA -0.529 55.277 55.803 0.006 0.000 0.889 139 Q CB 1.213 29.701 28.738 -0.417 0.000 1.281 139 Q HN 0.123 nan 8.270 nan 0.000 0.456 140 T N 2.117 116.575 114.554 -0.160 0.000 2.738 140 T HA 0.319 4.669 4.350 0.000 0.000 0.293 140 T C 0.270 174.899 174.700 -0.119 0.000 0.913 140 T CA -0.472 61.544 62.100 -0.139 0.000 1.103 140 T CB 0.044 68.757 68.868 -0.258 0.000 0.880 140 T HN 0.498 nan 8.240 nan 0.000 0.526 141 V N 2.146 122.050 119.914 -0.016 0.000 3.193 141 V HA 0.733 4.853 4.120 0.000 0.000 0.320 141 V C -0.039 176.180 176.094 0.208 0.000 1.112 141 V CA -1.418 60.909 62.300 0.045 0.000 1.026 141 V CB 1.829 33.668 31.823 0.027 0.000 1.128 141 V HN 0.758 nan 8.190 nan 0.000 0.452 142 R N 0.729 121.360 120.500 0.218 0.000 2.787 142 R HA 0.865 5.205 4.340 0.000 0.000 0.271 142 R C -1.654 174.678 176.300 0.053 0.000 0.993 142 R CA -0.821 55.415 56.100 0.227 0.000 0.993 142 R CB 1.709 32.099 30.300 0.150 0.000 1.155 142 R HN 0.850 nan 8.270 nan 0.000 0.486 143 L N 2.307 123.512 121.223 -0.030 0.000 2.434 143 L HA 0.396 4.736 4.340 0.000 0.000 0.260 143 L C -0.351 176.481 176.870 -0.063 0.000 0.983 143 L CA -1.006 53.818 54.840 -0.026 0.000 0.820 143 L CB 2.033 44.091 42.059 -0.001 0.000 1.361 143 L HN 0.783 nan 8.230 nan 0.000 0.410 144 N N -0.066 118.607 118.700 -0.044 0.000 2.547 144 N HA 0.125 4.865 4.740 0.000 0.000 0.301 144 N C 0.570 176.055 175.510 -0.042 0.000 1.328 144 N CA -0.265 52.755 53.050 -0.050 0.000 0.932 144 N CB 0.228 38.693 38.487 -0.037 0.000 1.104 144 N HN 0.690 nan 8.380 nan 0.000 0.548 145 E N -1.409 118.769 120.200 -0.036 0.000 2.107 145 E HA 0.027 4.377 4.350 0.000 0.000 0.191 145 E C 0.928 177.514 176.600 -0.022 0.000 0.982 145 E CA 0.804 57.186 56.400 -0.030 0.000 0.809 145 E CB -0.208 29.476 29.700 -0.027 0.000 0.756 145 E HN 0.661 nan 8.360 nan 0.000 0.459 146 A N 0.404 123.212 122.820 -0.019 0.000 2.337 146 A HA 0.222 4.542 4.320 0.000 0.000 0.227 146 A C 0.171 177.748 177.584 -0.011 0.000 1.259 146 A CA -0.197 51.832 52.037 -0.013 0.000 0.870 146 A CB -0.394 18.599 19.000 -0.011 0.000 0.927 146 A HN 0.332 nan 8.150 nan 0.000 0.497 147 L N -0.615 120.600 121.223 -0.014 0.000 3.177 147 L HA -0.154 4.186 4.340 0.000 0.000 0.640 147 L C -0.522 176.346 176.870 -0.003 0.000 1.018 147 L CA 0.797 55.631 54.840 -0.009 0.000 1.288 147 L CB -2.028 40.027 42.059 -0.007 0.000 1.594 147 L HN 0.229 nan 8.230 nan 0.000 0.796 148 T N 1.338 115.890 114.554 -0.004 0.000 3.798 148 T HA 0.428 4.778 4.350 0.000 0.000 0.339 148 T C 0.102 174.802 174.700 0.000 0.000 0.967 148 T CA -0.593 61.507 62.100 0.000 0.000 1.046 148 T CB 1.396 70.261 68.868 -0.003 0.000 1.092 148 T HN 0.245 nan 8.240 nan 0.000 0.465 149 V N 3.213 123.132 119.914 0.007 0.000 2.999 149 V HA 0.266 4.386 4.120 0.000 0.000 0.307 149 V C 1.384 177.481 176.094 0.005 0.000 1.084 149 V CA 0.177 62.483 62.300 0.010 0.000 1.155 149 V CB 0.947 32.778 31.823 0.013 0.000 0.975 149 V HN 0.870 nan 8.190 nan 0.000 0.490 150 V N -0.894 119.024 119.914 0.007 0.000 3.699 150 V HA 0.562 4.682 4.120 0.000 0.000 0.323 150 V C -0.222 175.876 176.094 0.007 0.000 1.574 150 V CA 0.071 62.373 62.300 0.002 0.000 1.240 150 V CB -0.450 31.369 31.823 -0.007 0.000 1.014 150 V HN 0.920 nan 8.190 nan 0.000 0.469 151 E N -0.231 119.978 120.200 0.014 0.000 2.435 151 E HA 0.819 5.169 4.350 0.000 0.000 0.277 151 E C -1.068 175.532 176.600 0.001 0.000 1.106 151 E CA -0.039 56.369 56.400 0.013 0.000 0.868 151 E CB 1.929 31.649 29.700 0.034 0.000 1.454 151 E HN 0.478 nan 8.360 nan 0.000 0.452 152 A N -0.319 122.488 122.820 -0.020 0.000 2.414 152 A HA 0.998 5.318 4.320 0.000 0.000 0.278 152 A C -0.160 177.372 177.584 -0.085 0.000 1.228 152 A CA 0.102 52.102 52.037 -0.061 0.000 0.857 152 A CB 1.561 20.514 19.000 -0.078 0.000 1.389 152 A HN 0.630 nan 8.150 nan 0.000 0.452 153 G N -1.883 106.814 108.800 -0.172 0.000 2.772 153 G HA2 0.548 4.508 3.960 0.000 0.000 0.284 153 G HA3 0.548 4.508 3.960 0.000 0.000 0.284 153 G C -0.192 174.509 174.900 -0.331 0.000 1.217 153 G CA 0.544 45.516 45.100 -0.214 0.000 0.831 153 G HN 0.873 nan 8.290 nan 0.000 0.523 154 T N -0.425 113.932 114.554 -0.329 0.000 3.204 154 T HA 0.582 4.932 4.350 0.000 0.000 0.312 154 T C -1.081 173.303 174.700 -0.527 0.000 1.254 154 T CA 0.097 61.993 62.100 -0.340 0.000 0.913 154 T CB 0.392 69.157 68.868 -0.171 0.000 2.143 154 T HN 0.141 nan 8.240 nan 0.000 0.569 155 F N 1.292 121.192 119.950 -0.082 0.000 2.500 155 F HA 0.434 4.961 4.527 0.000 0.000 0.349 155 F C 0.141 175.791 175.800 -0.251 0.000 1.127 155 F CA -1.466 56.484 58.000 -0.084 0.000 0.998 155 F CB 1.040 40.065 39.000 0.042 0.000 1.237 155 F HN 0.423 nan 8.300 nan 0.000 0.439 156 E N 2.312 122.341 120.200 -0.285 0.000 3.131 156 E HA 0.113 4.463 4.350 0.000 0.000 0.258 156 E C 0.281 176.609 176.600 -0.454 0.000 0.901 156 E CA 0.739 56.833 56.400 -0.510 0.000 0.964 156 E CB 0.463 29.660 29.700 -0.838 0.000 0.903 156 E HN 0.652 nan 8.360 nan 0.000 0.537 157 A N 3.767 126.444 122.820 -0.238 0.000 2.589 157 A HA 0.362 4.682 4.320 0.000 0.000 0.283 157 A C -0.765 176.768 177.584 -0.085 0.000 1.187 157 A CA 0.158 52.124 52.037 -0.119 0.000 0.957 157 A CB 0.209 19.172 19.000 -0.062 0.000 1.175 157 A HN 0.412 nan 8.150 nan 0.000 0.532 158 V N -3.642 116.207 119.914 -0.108 0.000 2.851 158 V HA 0.963 5.083 4.120 0.000 0.000 0.307 158 V C 0.042 176.107 176.094 -0.049 0.000 1.129 158 V CA -0.051 62.214 62.300 -0.058 0.000 0.932 158 V CB 0.869 32.660 31.823 -0.052 0.000 1.024 158 V HN 1.175 nan 8.190 nan 0.000 0.426 159 G N 2.483 111.277 108.800 -0.010 0.000 2.455 159 G HA2 0.325 4.285 3.960 0.000 0.000 0.223 159 G HA3 0.325 4.285 3.960 0.000 0.000 0.223 159 G C -1.239 173.682 174.900 0.036 0.000 1.226 159 G CA -0.237 44.872 45.100 0.015 0.000 0.948 159 G HN 0.961 nan 8.290 nan 0.000 0.478 160 E N -0.259 119.978 120.200 0.063 0.000 2.373 160 E HA 0.462 4.812 4.350 0.000 0.000 0.263 160 E C -0.451 176.189 176.600 0.068 0.000 1.073 160 E CA -0.465 55.976 56.400 0.069 0.000 0.894 160 E CB 0.587 30.340 29.700 0.089 0.000 1.008 160 E HN 0.243 nan 8.360 nan 0.000 0.420 161 I N 2.492 123.098 120.570 0.060 0.000 2.406 161 I HA 0.258 4.428 4.170 0.000 0.000 0.290 161 I C -0.243 175.907 176.117 0.056 0.000 0.999 161 I CA -0.392 60.939 61.300 0.052 0.000 1.124 161 I CB 1.193 39.215 38.000 0.037 0.000 1.289 161 I HN 0.360 nan 8.210 nan 0.000 0.441 162 S N 3.456 119.183 115.700 0.045 0.000 2.677 162 S HA 0.763 5.233 4.470 0.000 0.000 0.304 162 S C 0.049 174.662 174.600 0.020 0.000 1.108 162 S CA -0.639 57.581 58.200 0.033 0.000 0.944 162 S CB 2.263 65.476 63.200 0.021 0.000 1.127 162 S HN 0.691 nan 8.310 nan 0.000 0.511 163 T N 0.101 114.662 114.554 0.011 0.000 2.944 163 T HA 0.654 5.004 4.350 0.000 0.000 0.284 163 T C -0.752 173.943 174.700 -0.007 0.000 1.010 163 T CA -0.757 61.345 62.100 0.003 0.000 1.025 163 T CB 0.766 69.635 68.868 0.002 0.000 1.079 163 T HN 0.299 nan 8.240 nan 0.000 0.516 164 L N 1.414 122.631 121.223 -0.011 0.000 2.262 164 L HA 0.603 4.943 4.340 0.000 0.000 0.288 164 L C 0.970 177.826 176.870 -0.022 0.000 1.035 164 L CA -0.744 54.084 54.840 -0.020 0.000 0.820 164 L CB 1.031 43.078 42.059 -0.020 0.000 1.204 164 L HN 0.751 nan 8.230 nan 0.000 0.424 165 R N 3.026 123.509 120.500 -0.028 0.000 2.064 165 R HA 0.232 4.572 4.340 0.000 0.000 0.221 165 R C -0.484 175.799 176.300 -0.028 0.000 1.136 165 R CA 1.392 57.476 56.100 -0.027 0.000 0.980 165 R CB 0.354 30.635 30.300 -0.031 0.000 0.876 165 R HN 0.810 nan 8.270 nan 0.000 0.437 166 E N -0.779 119.400 120.200 -0.034 0.000 2.378 166 E HA 0.272 4.622 4.350 0.000 0.000 0.283 166 E C -1.072 175.505 176.600 -0.040 0.000 0.979 166 E CA -0.805 55.575 56.400 -0.033 0.000 0.795 166 E CB 1.214 30.896 29.700 -0.030 0.000 1.221 166 E HN -0.016 nan 8.360 nan 0.000 0.428 167 I N 1.209 121.757 120.570 -0.038 0.000 3.004 167 I HA 0.176 4.346 4.170 0.000 0.000 0.287 167 I C 0.231 176.324 176.117 -0.041 0.000 1.144 167 I CA -0.538 60.737 61.300 -0.042 0.000 1.353 167 I CB 0.125 38.100 38.000 -0.041 0.000 1.417 167 I HN 0.431 nan 8.210 nan 0.000 0.602 168 L N 2.775 123.973 121.223 -0.043 0.000 2.344 168 L HA 0.435 4.775 4.340 0.000 0.000 0.272 168 L C 1.420 178.276 176.870 -0.024 0.000 1.035 168 L CA -0.463 54.353 54.840 -0.041 0.000 0.807 168 L CB 1.668 43.693 42.059 -0.058 0.000 1.237 168 L HN 0.969 nan 8.230 nan 0.000 0.442 169 A N 3.014 125.821 122.820 -0.022 0.000 2.028 169 A HA -0.395 3.925 4.320 0.000 0.000 0.296 169 A C 1.357 178.945 177.584 0.007 0.000 3.464 169 A CA 3.082 55.114 52.037 -0.009 0.000 1.008 169 A CB -1.666 17.329 19.000 -0.010 0.000 0.658 169 A HN 1.013 nan 8.150 nan 0.000 0.482 170 D N -3.064 117.356 120.400 0.032 0.000 2.346 170 D HA 0.401 5.041 4.640 0.000 0.000 0.206 170 D C 1.162 177.496 176.300 0.058 0.000 1.001 170 D CA 1.216 55.261 54.000 0.075 0.000 0.871 170 D CB 0.004 40.890 40.800 0.144 0.000 0.943 170 D HN 1.670 nan 8.370 nan 0.000 0.518 171 G N -0.250 108.550 108.800 0.001 0.000 2.138 171 G HA2 -0.237 3.723 3.960 0.000 0.000 0.193 171 G HA3 -0.237 3.723 3.960 0.000 0.000 0.193 171 G C 0.619 175.355 174.900 -0.273 0.000 0.998 171 G CA 0.259 45.285 45.100 -0.124 0.000 0.668 171 G HN 0.448 nan 8.290 nan 0.000 0.516 172 H N -0.478 118.620 119.070 0.046 0.000 2.657 172 H HA 0.191 4.747 4.556 0.000 0.000 0.262 172 H C 1.476 176.854 175.328 0.083 0.000 0.965 172 H CA 0.374 56.484 56.048 0.104 0.000 1.184 172 H CB 0.768 30.657 29.762 0.212 0.000 1.443 172 H HN 0.359 nan 8.280 nan 0.000 0.462 173 R N 1.013 121.574 120.500 0.102 0.000 2.486 173 R HA 0.654 4.994 4.340 0.000 0.000 0.286 173 R C -0.493 175.753 176.300 -0.090 0.000 0.999 173 R CA -0.439 55.604 56.100 -0.096 0.000 0.993 173 R CB 1.912 32.066 30.300 -0.242 0.000 1.084 173 R HN 0.064 nan 8.270 nan 0.000 0.487 174 A N 2.120 124.867 122.820 -0.122 0.000 2.354 174 A HA 0.556 4.876 4.320 0.000 0.000 0.321 174 A C -1.336 176.180 177.584 -0.114 0.000 1.125 174 A CA -0.743 51.236 52.037 -0.096 0.000 0.799 174 A CB 1.381 20.335 19.000 -0.076 0.000 1.293 174 A HN 0.504 nan 8.150 nan 0.000 0.452 175 L N 2.325 123.495 121.223 -0.088 0.000 2.280 175 L HA 0.709 5.049 4.340 0.000 0.000 0.287 175 L C -0.453 176.378 176.870 -0.065 0.000 1.023 175 L CA -0.733 54.056 54.840 -0.085 0.000 0.819 175 L CB 0.518 42.531 42.059 -0.075 0.000 1.212 175 L HN 0.731 nan 8.230 nan 0.000 0.420 176 V N 3.250 123.126 119.914 -0.063 0.000 2.919 176 V HA 0.901 5.021 4.120 0.000 0.000 0.316 176 V C -0.078 175.993 176.094 -0.039 0.000 1.077 176 V CA -0.638 61.636 62.300 -0.044 0.000 0.977 176 V CB 1.581 33.382 31.823 -0.037 0.000 1.039 176 V HN 0.771 nan 8.190 nan 0.000 0.441 177 V N 0.243 120.141 119.914 -0.027 0.000 2.495 177 V HA 0.956 5.076 4.120 0.000 0.000 0.298 177 V C 0.694 176.779 176.094 -0.015 0.000 1.031 177 V CA 0.403 62.686 62.300 -0.027 0.000 0.871 177 V CB 0.554 32.363 31.823 -0.024 0.000 0.988 177 V HN 1.268 nan 8.190 nan 0.000 0.432 178 G N 2.778 111.562 108.800 -0.027 0.000 2.580 178 G HA2 0.229 4.189 3.960 0.000 0.000 0.225 178 G HA3 0.229 4.189 3.960 0.000 0.000 0.225 178 G C 0.598 175.504 174.900 0.010 0.000 1.521 178 G CA 0.640 45.733 45.100 -0.012 0.000 1.068 178 G HN 1.273 nan 8.290 nan 0.000 0.564 179 H N -1.536 117.535 119.070 0.002 0.000 2.451 179 H HA 0.576 5.132 4.556 0.000 0.000 0.294 179 H C 1.009 176.338 175.328 0.002 0.000 1.028 179 H CA 0.700 56.750 56.048 0.004 0.000 1.349 179 H CB -0.241 29.525 29.762 0.007 0.000 1.444 179 H HN 0.542 nan 8.280 nan 0.000 0.538 180 A N 0.457 123.017 122.820 -0.434 0.000 2.299 180 A HA 0.316 4.636 4.320 0.000 0.000 0.332 180 A C -0.144 177.338 177.584 -0.170 0.000 1.131 180 A CA -0.310 51.612 52.037 -0.192 0.000 0.844 180 A CB 0.729 19.598 19.000 -0.217 0.000 1.251 180 A HN 0.334 nan 8.150 nan 0.000 0.486 181 D N 0.849 121.196 120.400 -0.088 0.000 2.404 181 D HA 0.011 4.651 4.640 0.000 0.000 0.256 181 D C 0.416 176.675 176.300 -0.068 0.000 1.189 181 D CA 0.895 54.859 54.000 -0.061 0.000 0.965 181 D CB -0.340 40.437 40.800 -0.038 0.000 0.901 181 D HN 0.722 nan 8.370 nan 0.000 0.517 182 E N 0.565 120.709 120.200 -0.094 0.000 2.331 182 E HA 0.205 4.555 4.350 0.000 0.000 0.272 182 E C -0.448 176.114 176.600 -0.063 0.000 1.036 182 E CA -0.581 55.773 56.400 -0.076 0.000 0.864 182 E CB 0.874 30.524 29.700 -0.083 0.000 1.035 182 E HN 0.118 nan 8.360 nan 0.000 0.408 183 E N 3.731 123.899 120.200 -0.055 0.000 2.133 183 E HA 0.382 4.732 4.350 0.000 0.000 0.274 183 E C -0.501 176.063 176.600 -0.060 0.000 0.930 183 E CA -0.703 55.665 56.400 -0.053 0.000 0.770 183 E CB 1.577 31.248 29.700 -0.049 0.000 1.104 183 E HN 0.429 nan 8.360 nan 0.000 0.403 184 R N 1.226 121.687 120.500 -0.066 0.000 2.888 184 R HA 0.634 4.974 4.340 0.000 0.000 0.266 184 R C -0.970 175.266 176.300 -0.106 0.000 1.020 184 R CA -1.082 54.969 56.100 -0.081 0.000 0.963 184 R CB 2.136 32.394 30.300 -0.071 0.000 1.197 184 R HN 0.216 nan 8.270 nan 0.000 0.481 185 V N 2.543 122.369 119.914 -0.146 0.000 2.376 185 V HA 0.337 4.457 4.120 0.000 0.000 0.287 185 V C -0.602 175.318 176.094 -0.289 0.000 1.015 185 V CA -0.582 61.600 62.300 -0.197 0.000 0.834 185 V CB 1.799 33.499 31.823 -0.204 0.000 1.001 185 V HN 0.459 nan 8.190 nan 0.000 0.428 186 V N 2.910 122.655 119.914 -0.282 0.000 2.815 186 V HA 0.543 4.663 4.120 0.000 0.000 0.314 186 V C -0.532 175.320 176.094 -0.403 0.000 1.064 186 V CA -1.313 60.792 62.300 -0.325 0.000 0.952 186 V CB 1.794 33.501 31.823 -0.193 0.000 1.020 186 V HN 0.843 nan 8.190 nan 0.000 0.439 187 W N 2.113 123.115 121.300 -0.495 0.000 2.170 187 W HA 0.562 5.222 4.660 -0.000 0.000 0.336 187 W C -0.098 176.131 176.519 -0.483 0.000 1.283 187 W CA -0.327 56.648 57.345 -0.617 0.000 1.224 187 W CB 0.328 28.992 29.460 -1.327 0.000 1.132 187 W HN 0.371 nan 8.180 nan 0.000 0.571 188 L N 2.964 124.206 121.223 0.033 0.000 2.325 188 L HA 0.657 4.997 4.340 0.000 0.000 0.279 188 L C 0.509 177.458 176.870 0.131 0.000 1.054 188 L CA -0.914 53.946 54.840 0.032 0.000 0.804 188 L CB 0.862 42.925 42.059 0.008 0.000 1.200 188 L HN 0.545 nan 8.230 nan 0.000 0.436 189 A N 1.258 124.110 122.820 0.054 0.000 2.282 189 A HA 0.341 4.661 4.320 0.000 0.000 0.319 189 A C 0.394 177.942 177.584 -0.061 0.000 1.121 189 A CA -0.511 51.546 52.037 0.033 0.000 0.836 189 A CB 0.634 19.522 19.000 -0.187 0.000 1.146 189 A HN 0.855 nan 8.150 nan 0.000 0.494 190 D N 0.793 121.184 120.400 -0.014 0.000 2.160 190 D HA -0.134 4.506 4.640 0.000 0.000 0.189 190 D C -1.222 175.050 176.300 -0.047 0.000 1.003 190 D CA 2.418 56.421 54.000 0.004 0.000 0.846 190 D CB -1.151 39.686 40.800 0.062 0.000 0.949 190 D HN 0.427 nan 8.370 nan 0.000 0.446 191 P HA 0.029 nan 4.420 nan 0.000 0.279 191 P C 0.262 177.504 177.300 -0.097 0.000 1.451 191 P CA 0.665 63.710 63.100 -0.091 0.000 0.783 191 P CB -0.226 31.391 31.700 -0.137 0.000 1.490 192 L N -1.820 119.351 121.223 -0.087 0.000 2.803 192 L HA 0.211 4.551 4.340 0.000 0.000 0.246 192 L C 1.040 177.881 176.870 -0.048 0.000 1.100 192 L CA 0.241 55.042 54.840 -0.065 0.000 0.919 192 L CB 0.013 42.031 42.059 -0.069 0.000 1.285 192 L HN -0.094 nan 8.230 nan 0.000 0.522 193 I N -2.375 118.168 120.570 -0.045 0.000 3.326 193 I HA 0.570 4.740 4.170 0.000 0.000 0.336 193 I C 0.673 176.769 176.117 -0.034 0.000 1.543 193 I CA -1.005 60.267 61.300 -0.047 0.000 1.013 193 I CB -0.280 37.674 38.000 -0.077 0.000 1.468 193 I HN -0.090 nan 8.210 nan 0.000 0.515 194 A N 0.759 123.567 122.820 -0.020 0.000 2.387 194 A HA 0.299 4.619 4.320 0.000 0.000 0.251 194 A C 1.435 179.014 177.584 -0.009 0.000 1.113 194 A CA 0.100 52.134 52.037 -0.005 0.000 0.794 194 A CB 0.366 19.369 19.000 0.004 0.000 1.069 194 A HN 0.436 nan 8.150 nan 0.000 0.506 195 E N 0.382 120.581 120.200 -0.002 0.000 2.046 195 E HA -0.111 4.239 4.350 0.000 0.000 0.190 195 E C -0.002 176.596 176.600 -0.004 0.000 0.982 195 E CA 1.394 57.792 56.400 -0.004 0.000 0.800 195 E CB -0.268 29.433 29.700 0.002 0.000 0.756 195 E HN 0.792 nan 8.360 nan 0.000 0.449 196 D N 0.590 120.990 120.400 0.000 0.000 2.639 196 D HA 0.171 4.811 4.640 0.000 0.000 0.233 196 D C -0.317 175.982 176.300 -0.001 0.000 1.161 196 D CA -0.070 53.930 54.000 0.000 0.000 1.003 196 D CB -0.485 40.317 40.800 0.004 0.000 1.034 196 D HN -0.047 nan 8.370 nan 0.000 0.514 197 L N 1.368 122.588 121.223 -0.005 0.000 2.319 197 L HA 0.391 4.731 4.340 0.000 0.000 0.281 197 L C -2.231 174.635 176.870 -0.007 0.000 1.005 197 L CA -2.136 52.700 54.840 -0.006 0.000 0.828 197 L CB 2.020 44.072 42.059 -0.011 0.000 1.227 197 L HN -0.078 nan 8.230 nan 0.000 0.415 198 P HA -0.057 nan 4.420 nan 0.000 0.258 198 P C 0.383 177.679 177.300 -0.006 0.000 1.172 198 P CA 0.091 63.189 63.100 -0.004 0.000 0.762 198 P CB 0.503 32.201 31.700 -0.003 0.000 0.764 199 D N 2.899 123.295 120.400 -0.007 0.000 2.263 199 D HA -0.255 4.385 4.640 0.000 0.000 0.193 199 D C 1.616 177.912 176.300 -0.007 0.000 1.013 199 D CA 2.419 56.414 54.000 -0.008 0.000 0.892 199 D CB -0.021 40.775 40.800 -0.007 0.000 0.909 199 D HN 0.674 nan 8.370 nan 0.000 0.449 200 G N -1.129 107.667 108.800 -0.006 0.000 2.909 200 G HA2 -0.169 3.791 3.960 0.000 0.000 0.198 200 G HA3 -0.169 3.791 3.960 0.000 0.000 0.198 200 G C 0.274 175.172 174.900 -0.004 0.000 1.124 200 G CA -0.042 45.055 45.100 -0.005 0.000 0.796 200 G HN 0.376 nan 8.290 nan 0.000 0.489 201 L N -0.448 120.772 121.223 -0.004 0.000 0.584 201 L HA -0.107 4.233 4.340 0.000 0.000 0.356 201 L C -0.982 175.886 176.870 -0.004 0.000 0.936 201 L CA 0.036 54.874 54.840 -0.003 0.000 1.223 201 L CB -0.850 41.208 42.059 -0.003 0.000 0.011 201 L HN 0.407 nan 8.230 nan 0.000 0.091 202 P HA -0.002 nan 4.420 nan 0.000 0.216 202 P C 0.467 177.765 177.300 -0.003 0.000 1.154 202 P CA 1.705 64.802 63.100 -0.004 0.000 0.857 202 P CB 0.341 32.039 31.700 -0.003 0.000 0.787 203 E N -3.554 116.645 120.200 -0.003 0.000 1.763 203 E HA 0.034 4.384 4.350 0.000 0.000 0.195 203 E C 0.710 177.309 176.600 -0.002 0.000 0.708 203 E CA 0.444 56.843 56.400 -0.002 0.000 1.107 203 E CB -1.013 28.686 29.700 -0.002 0.000 3.761 203 E HN 0.084 nan 8.360 nan 0.000 0.534 204 A N 0.898 123.717 122.820 -0.002 0.000 2.248 204 A HA 0.134 4.454 4.320 0.000 0.000 0.210 204 A C 0.566 178.150 177.584 -0.001 0.000 1.174 204 A CA 0.523 52.559 52.037 -0.001 0.000 0.750 204 A CB 0.072 19.071 19.000 -0.002 0.000 0.780 204 A HN 0.080 nan 8.150 nan 0.000 0.478 205 L N -0.184 121.038 121.223 -0.001 0.000 2.436 205 L HA 0.504 4.844 4.340 0.000 0.000 0.268 205 L C -1.588 175.281 176.870 -0.001 0.000 0.974 205 L CA -0.611 54.228 54.840 -0.001 0.000 0.826 205 L CB 1.511 43.570 42.059 -0.000 0.000 1.291 205 L HN 0.064 nan 8.230 nan 0.000 0.406 206 N N 2.578 121.278 118.700 -0.000 0.000 2.493 206 N HA 0.509 5.249 4.740 0.000 0.000 0.275 206 N C -1.116 174.394 175.510 0.000 0.000 1.186 206 N CA 0.084 53.134 53.050 -0.000 0.000 0.978 206 N CB 0.866 39.353 38.487 -0.000 0.000 1.184 206 N HN 0.575 nan 8.380 nan 0.000 0.487 207 D N -0.393 120.008 120.400 0.000 0.000 9.639 207 D HA -0.073 4.567 4.640 0.000 0.000 0.269 207 D C -1.276 175.024 176.300 0.001 0.000 2.691 207 D CA -0.146 53.854 54.000 0.001 0.000 2.599 207 D CB -0.208 40.593 40.800 0.001 0.000 0.991 207 D HN 0.512 nan 8.370 nan 0.000 0.701 208 D N 0.300 120.700 120.400 0.001 0.000 2.520 208 D HA 0.088 4.728 4.640 0.000 0.000 0.223 208 D C 1.637 177.938 176.300 0.001 0.000 1.186 208 D CA 0.908 54.908 54.000 0.000 0.000 0.821 208 D CB 0.544 41.344 40.800 0.000 0.000 1.072 208 D HN 0.438 nan 8.370 nan 0.000 0.518 209 T N -0.969 113.587 114.554 0.002 0.000 3.052 209 T HA -0.167 4.183 4.350 0.000 0.000 0.270 209 T C 0.919 175.621 174.700 0.004 0.000 1.147 209 T CA 0.253 62.355 62.100 0.003 0.000 1.089 209 T CB -0.469 68.401 68.868 0.004 0.000 0.875 209 T HN 0.193 nan 8.240 nan 0.000 0.541 210 R N 0.801 121.303 120.500 0.003 0.000 2.368 210 R HA 0.616 4.956 4.340 0.000 0.000 0.302 210 R C -2.938 173.363 176.300 0.002 0.000 1.002 210 R CA -2.223 53.879 56.100 0.003 0.000 0.929 210 R CB -0.303 29.999 30.300 0.003 0.000 1.073 210 R HN -0.058 nan 8.270 nan 0.000 0.464 211 P HA -0.181 nan 4.420 nan 0.000 0.265 211 P C -0.919 176.380 177.300 -0.002 0.000 1.151 211 P CA 0.737 63.838 63.100 0.001 0.000 0.755 211 P CB 0.340 32.042 31.700 0.004 0.000 0.756 212 R N 0.757 121.253 120.500 -0.006 0.000 2.762 212 R HA 0.515 4.855 4.340 0.000 0.000 0.271 212 R C -1.164 175.128 176.300 -0.013 0.000 1.038 212 R CA -1.162 54.933 56.100 -0.008 0.000 0.906 212 R CB 1.179 31.475 30.300 -0.007 0.000 1.259 212 R HN 0.124 nan 8.270 nan 0.000 0.457 213 K N 1.114 121.505 120.400 -0.014 0.000 2.185 213 K HA 0.313 4.633 4.320 0.000 0.000 0.271 213 K C -0.499 176.090 176.600 -0.019 0.000 1.013 213 K CA -0.582 55.694 56.287 -0.019 0.000 0.943 213 K CB 0.813 33.302 32.500 -0.018 0.000 0.998 213 K HN 0.437 nan 8.250 nan 0.000 0.468 214 L N 4.317 125.526 121.223 -0.023 0.000 2.367 214 L HA 0.222 4.562 4.340 0.000 0.000 0.275 214 L C 0.218 177.075 176.870 -0.021 0.000 1.129 214 L CA 0.051 54.878 54.840 -0.023 0.000 0.839 214 L CB 0.779 42.821 42.059 -0.028 0.000 1.133 214 L HN 0.568 nan 8.230 nan 0.000 0.453 215 R N 3.861 124.350 120.500 -0.017 0.000 2.637 215 R HA 0.444 4.784 4.340 0.000 0.000 0.291 215 R C -2.445 173.846 176.300 -0.016 0.000 0.963 215 R CA -1.789 54.301 56.100 -0.016 0.000 0.901 215 R CB 1.501 31.794 30.300 -0.012 0.000 1.160 215 R HN 0.334 nan 8.270 nan 0.000 0.457 216 P HA 0.099 nan 4.420 nan 0.000 0.269 216 P C 0.454 177.746 177.300 -0.012 0.000 1.209 216 P CA 0.538 63.628 63.100 -0.016 0.000 0.776 216 P CB 0.994 32.684 31.700 -0.017 0.000 0.876 217 G N 2.168 110.961 108.800 -0.011 0.000 3.349 217 G HA2 -0.198 3.762 3.960 0.000 0.000 0.202 217 G HA3 -0.198 3.762 3.960 0.000 0.000 0.202 217 G C -0.359 174.538 174.900 -0.005 0.000 1.588 217 G CA -0.222 44.873 45.100 -0.007 0.000 1.198 217 G HN 0.558 nan 8.290 nan 0.000 0.588 218 D N 2.248 122.644 120.400 -0.006 0.000 2.730 218 D HA 0.389 5.029 4.640 0.000 0.000 0.225 218 D C 0.549 176.849 176.300 -0.000 0.000 1.107 218 D CA 1.272 55.270 54.000 -0.003 0.000 0.837 218 D CB 0.600 41.396 40.800 -0.005 0.000 1.171 218 D HN 0.425 nan 8.370 nan 0.000 0.498 219 S N 2.254 117.956 115.700 0.005 0.000 2.439 219 S HA 0.477 4.947 4.470 0.000 0.000 0.282 219 S C 0.033 174.642 174.600 0.014 0.000 1.170 219 S CA -0.914 57.293 58.200 0.010 0.000 1.054 219 S CB 0.030 63.237 63.200 0.012 0.000 0.956 219 S HN 0.416 nan 8.310 nan 0.000 0.490 220 L N 1.478 122.711 121.223 0.018 0.000 2.301 220 L HA 0.825 5.165 4.340 0.000 0.000 0.264 220 L C -0.779 176.120 176.870 0.049 0.000 1.016 220 L CA -1.323 53.533 54.840 0.027 0.000 0.821 220 L CB 1.334 43.402 42.059 0.015 0.000 1.346 220 L HN 0.563 nan 8.230 nan 0.000 0.429 221 L N 2.755 124.026 121.223 0.080 0.000 2.309 221 L HA 0.883 5.223 4.340 0.000 0.000 0.282 221 L C -0.826 176.166 176.870 0.203 0.000 1.036 221 L CA -0.646 54.264 54.840 0.117 0.000 0.806 221 L CB 1.765 43.889 42.059 0.108 0.000 1.220 221 L HN 0.756 nan 8.230 nan 0.000 0.429 222 V N 3.088 123.126 119.914 0.206 0.000 3.147 222 V HA 0.503 4.623 4.120 0.000 0.000 0.306 222 V C -1.823 174.420 176.094 0.248 0.000 1.209 222 V CA -0.549 61.888 62.300 0.229 0.000 1.023 222 V CB 2.269 34.148 31.823 0.094 0.000 1.059 222 V HN 0.900 nan 8.190 nan 0.000 0.435 223 D N 2.691 123.261 120.400 0.283 0.000 2.634 223 D HA 0.224 4.864 4.640 0.000 0.000 0.318 223 D C 1.349 177.712 176.300 0.105 0.000 1.226 223 D CA 0.505 54.646 54.000 0.235 0.000 0.899 223 D CB 0.804 41.847 40.800 0.404 0.000 1.025 223 D HN 0.903 nan 8.370 nan 0.000 0.501 224 T N -0.825 113.771 114.554 0.069 0.000 2.795 224 T HA -0.258 4.092 4.350 0.000 0.000 0.266 224 T C 1.587 176.294 174.700 0.012 0.000 1.056 224 T CA 1.036 63.151 62.100 0.024 0.000 1.141 224 T CB -0.010 68.874 68.868 0.028 0.000 0.840 224 T HN 0.217 nan 8.240 nan 0.000 0.493 225 K N 0.458 120.875 120.400 0.029 0.000 2.487 225 K HA 0.406 4.726 4.320 0.000 0.000 0.192 225 K C 1.981 178.491 176.600 -0.150 0.000 1.027 225 K CA 0.457 56.772 56.287 0.048 0.000 1.054 225 K CB 0.007 32.593 32.500 0.144 0.000 0.824 225 K HN 0.513 nan 8.250 nan 0.000 0.510 226 A N -0.972 121.653 122.820 -0.325 0.000 1.975 226 A HA 0.357 4.677 4.320 0.000 0.000 0.197 226 A C 1.230 178.672 177.584 -0.237 0.000 1.537 226 A CA 0.733 52.253 52.037 -0.862 0.000 0.972 226 A CB 0.702 19.162 19.000 -0.901 0.000 1.019 226 A HN 0.243 nan 8.150 nan 0.000 0.488 227 G N -2.301 106.480 108.800 -0.032 0.000 2.321 227 G HA2 -0.037 3.923 3.960 0.000 0.000 0.174 227 G HA3 -0.037 3.923 3.960 0.000 0.000 0.174 227 G C -0.248 174.595 174.900 -0.096 0.000 1.008 227 G CA -0.177 44.902 45.100 -0.035 0.000 0.739 227 G HN 0.322 nan 8.290 nan 0.000 0.502 228 Y N 0.841 121.054 120.300 -0.145 0.000 2.488 228 Y HA 0.725 5.275 4.550 0.000 0.000 0.325 228 Y C 0.746 176.386 175.900 -0.434 0.000 1.204 228 Y CA 0.043 57.931 58.100 -0.354 0.000 1.229 228 Y CB 1.855 39.867 38.460 -0.747 0.000 1.274 228 Y HN 0.336 nan 8.280 nan 0.000 0.493 229 A N 0.776 123.443 122.820 -0.254 0.000 2.299 229 A HA 0.711 5.031 4.320 0.000 0.000 0.332 229 A C -0.972 176.412 177.584 -0.334 0.000 1.131 229 A CA -0.259 51.668 52.037 -0.184 0.000 0.844 229 A CB 0.470 19.428 19.000 -0.069 0.000 1.251 229 A HN 0.773 nan 8.150 nan 0.000 0.486 230 F N -0.947 118.996 119.950 -0.012 0.000 2.938 230 F HA 0.258 4.785 4.527 0.000 0.000 0.370 230 F C 0.536 176.230 175.800 -0.176 0.000 0.981 230 F CA 0.849 58.788 58.000 -0.103 0.000 1.108 230 F CB 0.750 39.737 39.000 -0.021 0.000 1.086 230 F HN 0.837 nan 8.300 nan 0.000 0.569 231 E N -0.439 119.810 120.200 0.082 0.000 2.395 231 E HA 0.316 4.666 4.350 0.000 0.000 0.273 231 E C -1.525 175.093 176.600 0.030 0.000 1.206 231 E CA -1.018 55.396 56.400 0.022 0.000 0.899 231 E CB 1.538 31.264 29.700 0.043 0.000 1.405 231 E HN -0.019 nan 8.360 nan 0.000 0.418 232 R N 0.763 121.272 120.500 0.016 0.000 2.888 232 R HA 0.616 4.956 4.340 0.000 0.000 0.264 232 R C -1.316 174.993 176.300 0.015 0.000 1.045 232 R CA -0.793 55.315 56.100 0.013 0.000 0.962 232 R CB 1.423 31.723 30.300 0.000 0.000 1.210 232 R HN 0.496 nan 8.270 nan 0.000 0.479 233 I N 3.259 123.837 120.570 0.013 0.000 2.447 233 I HA 0.330 4.500 4.170 0.000 0.000 0.287 233 I C -2.169 173.952 176.117 0.008 0.000 1.023 233 I CA -2.973 58.334 61.300 0.012 0.000 1.083 233 I CB 1.478 39.487 38.000 0.015 0.000 1.245 233 I HN 0.553 nan 8.210 nan 0.000 0.434 234 P HA -0.028 nan 4.420 nan 0.000 0.251 234 P C -0.084 177.219 177.300 0.005 0.000 1.154 234 P CA 0.137 63.240 63.100 0.005 0.000 0.805 234 P CB 0.424 32.127 31.700 0.005 0.000 0.759 235 L N 5.200 126.426 121.223 0.004 0.000 2.453 235 L HA 0.384 4.724 4.340 0.000 0.000 0.261 235 L C -0.493 176.378 176.870 0.003 0.000 1.179 235 L CA -0.296 54.546 54.840 0.003 0.000 0.813 235 L CB 1.430 43.490 42.059 0.003 0.000 1.110 235 L HN 0.074 nan 8.230 nan 0.000 0.466 236 V N 3.152 123.067 119.914 0.002 0.000 2.777 236 V HA 0.535 4.655 4.120 0.000 0.000 0.306 236 V C -2.254 173.842 176.094 0.002 0.000 1.112 236 V CA -0.856 61.445 62.300 0.002 0.000 0.917 236 V CB 1.616 33.440 31.823 0.002 0.000 1.018 236 V HN 0.865 nan 8.190 nan 0.000 0.426 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.101 63.100 0.001 0.000 0.800 237 P CB 0.000 31.701 31.700 0.001 0.000 0.726