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_G 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 1.353 124.157 122.820 -0.026 0.000 2.229 53 A HA 0.314 4.634 4.320 0.000 0.000 0.211 53 A C 1.855 179.397 177.584 -0.069 0.000 1.193 53 A CA 0.279 52.275 52.037 -0.068 0.000 0.879 53 A CB -0.096 18.880 19.000 -0.041 0.000 0.911 53 A HN 0.197 nan 8.150 nan 0.000 0.492 54 R N 0.820 121.337 120.500 0.029 0.000 2.090 54 R HA -0.115 4.225 4.340 0.000 0.000 0.228 54 R C 0.961 177.287 176.300 0.043 0.000 1.110 54 R CA 1.799 57.960 56.100 0.101 0.000 0.973 54 R CB -0.509 29.843 30.300 0.086 0.000 0.869 54 R HN 0.509 nan 8.270 nan 0.000 0.440 55 D N 0.303 120.705 120.400 0.004 0.000 2.149 55 D HA -0.200 4.440 4.640 0.000 0.000 0.194 55 D C 1.627 177.911 176.300 -0.027 0.000 1.001 55 D CA 1.738 55.734 54.000 -0.006 0.000 0.849 55 D CB -0.044 40.747 40.800 -0.014 0.000 0.939 55 D HN 0.209 nan 8.370 nan 0.000 0.449 56 I N 0.102 120.619 120.570 -0.089 0.000 3.111 56 I HA -0.120 4.050 4.170 0.000 0.000 0.272 56 I C 1.714 177.744 176.117 -0.145 0.000 1.268 56 I CA 0.790 62.014 61.300 -0.126 0.000 1.467 56 I CB -0.115 37.788 38.000 -0.162 0.000 1.087 56 I HN 0.162 nan 8.210 nan 0.000 0.467 57 H N -0.260 118.810 119.070 -0.000 0.000 2.317 57 H HA -0.048 4.508 4.556 0.000 0.000 0.304 57 H C 2.030 177.357 175.328 -0.000 0.000 1.067 57 H CA 1.199 57.247 56.048 -0.000 0.000 1.352 57 H CB -0.345 29.416 29.762 -0.000 0.000 1.398 57 H HN 0.348 nan 8.280 nan 0.000 0.510 58 Q N 0.715 120.593 119.800 0.129 0.000 2.028 58 Q HA -0.193 4.147 4.340 0.000 0.000 0.213 58 Q C 2.440 178.467 176.000 0.045 0.000 1.017 58 Q CA 2.155 57.999 55.803 0.068 0.000 0.875 58 Q CB -0.170 28.595 28.738 0.044 0.000 0.962 58 Q HN 0.333 nan 8.270 nan 0.000 0.413 59 L N 0.033 121.273 121.223 0.027 0.000 1.944 59 L HA -0.234 4.106 4.340 0.000 0.000 0.218 59 L C 2.318 179.200 176.870 0.021 0.000 1.075 59 L CA 1.751 56.600 54.840 0.015 0.000 0.767 59 L CB -0.668 41.391 42.059 0.001 0.000 0.890 59 L HN 0.327 nan 8.230 nan 0.000 0.434 60 E N -0.432 119.782 120.200 0.024 0.000 2.448 60 E HA -0.213 4.137 4.350 0.000 0.000 0.203 60 E C 1.669 178.294 176.600 0.041 0.000 1.046 60 E CA 0.815 57.233 56.400 0.031 0.000 0.871 60 E CB -0.011 29.713 29.700 0.041 0.000 0.790 60 E HN 0.512 nan 8.360 nan 0.000 0.545 61 A N -0.339 122.508 122.820 0.045 0.000 2.324 61 A HA 0.153 4.473 4.320 0.000 0.000 0.220 61 A C 1.793 179.391 177.584 0.024 0.000 1.209 61 A CA -0.183 51.876 52.037 0.037 0.000 0.918 61 A CB 0.292 19.318 19.000 0.043 0.000 0.959 61 A HN -0.007 nan 8.150 nan 0.000 0.507 62 R N -0.032 120.480 120.500 0.021 0.000 2.055 62 R HA 0.119 4.459 4.340 0.000 0.000 0.226 62 R C 1.748 178.055 176.300 0.012 0.000 1.135 62 R CA 1.160 57.269 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 1.409 121.986 120.570 0.012 0.000 2.053 63 I HA -0.353 3.817 4.170 0.000 0.000 0.236 63 I C 1.506 177.629 176.117 0.010 0.000 1.038 63 I CA 1.655 62.961 61.300 0.010 0.000 1.304 63 I CB -0.514 37.491 38.000 0.009 0.000 1.023 63 I HN 0.213 nan 8.210 nan 0.000 0.395 64 D N 0.113 120.520 120.400 0.013 0.000 2.322 64 D HA -0.182 4.458 4.640 0.000 0.000 0.210 64 D C 2.126 178.432 176.300 0.009 0.000 0.983 64 D CA 1.395 55.402 54.000 0.012 0.000 0.902 64 D CB -0.134 40.676 40.800 0.016 0.000 0.905 64 D HN 0.262 nan 8.370 nan 0.000 0.483 65 S N -1.239 114.466 115.700 0.009 0.000 2.468 65 S HA 0.094 4.564 4.470 0.000 0.000 0.226 65 S C 1.890 176.494 174.600 0.005 0.000 1.051 65 S CA -0.175 58.029 58.200 0.007 0.000 0.943 65 S CB 0.042 63.246 63.200 0.007 0.000 0.810 65 S HN 0.130 nan 8.310 nan 0.000 0.509 66 L N 1.627 122.854 121.223 0.005 0.000 1.988 66 L HA 0.077 4.417 4.340 0.000 0.000 0.207 66 L C 2.961 179.833 176.870 0.004 0.000 1.071 66 L CA 1.277 56.119 54.840 0.004 0.000 0.744 66 L CB -0.825 41.237 42.059 0.004 0.000 0.893 66 L HN 0.417 nan 8.230 nan 0.000 0.433 67 A N -0.215 122.608 122.820 0.004 0.000 2.245 67 A HA -0.099 4.221 4.320 0.000 0.000 0.217 67 A C 1.954 179.540 177.584 0.003 0.000 1.171 67 A CA 1.752 53.791 52.037 0.003 0.000 0.688 67 A CB -0.550 18.453 19.000 0.004 0.000 0.781 67 A HN 0.480 nan 8.150 nan 0.000 0.479 68 A N -1.791 121.031 122.820 0.003 0.000 2.469 68 A HA 0.364 4.684 4.320 0.000 0.000 0.245 68 A C 1.752 179.337 177.584 0.002 0.000 1.221 68 A CA 0.431 52.469 52.037 0.003 0.000 0.946 68 A CB -0.052 18.950 19.000 0.003 0.000 1.049 68 A HN 0.433 nan 8.150 nan 0.000 0.529 69 R N -0.020 120.481 120.500 0.002 0.000 2.128 69 R HA 0.010 4.350 4.340 0.000 0.000 0.211 69 R C 1.717 178.018 176.300 0.002 0.000 1.067 69 R CA 1.200 57.301 56.100 0.002 0.000 1.010 69 R CB -0.180 30.121 30.300 0.002 0.000 0.922 69 R HN 0.512 nan 8.270 nan 0.000 0.457 70 N N -0.418 118.283 118.700 0.002 0.000 2.364 70 N HA -0.117 4.623 4.740 0.000 0.000 0.183 70 N C 1.299 176.810 175.510 0.001 0.000 1.022 70 N CA 1.324 54.375 53.050 0.001 0.000 0.883 70 N CB 0.085 38.573 38.487 0.002 0.000 0.965 70 N HN 0.010 nan 8.380 nan 0.000 0.438 71 S N -1.073 114.628 115.700 0.001 0.000 2.535 71 S HA 0.171 4.641 4.470 0.000 0.000 0.214 71 S C 1.469 176.070 174.600 0.001 0.000 0.980 71 S CA -0.085 58.116 58.200 0.001 0.000 0.907 71 S CB -0.034 63.166 63.200 0.001 0.000 0.790 71 S HN 0.292 nan 8.310 nan 0.000 0.510 72 K N 0.586 120.987 120.400 0.001 0.000 2.186 72 K HA 0.185 4.505 4.320 0.000 0.000 0.202 72 K C 1.674 178.274 176.600 0.000 0.000 1.052 72 K CA 0.557 56.844 56.287 0.001 0.000 0.965 72 K CB 0.002 32.503 32.500 0.001 0.000 0.746 72 K HN 0.334 nan 8.250 nan 0.000 0.457 73 L N 0.354 121.577 121.223 0.000 0.000 2.023 73 L HA -0.140 4.200 4.340 0.000 0.000 0.205 73 L C 2.464 179.334 176.870 0.000 0.000 1.073 73 L CA 0.495 55.335 54.840 0.000 0.000 0.745 73 L CB -0.406 41.653 42.059 0.000 0.000 0.900 73 L HN 0.183 nan 8.230 nan 0.000 0.435 74 M N 0.124 119.724 119.600 0.000 0.000 2.190 74 M HA -0.359 4.121 4.480 0.000 0.000 0.252 74 M C 2.214 178.514 176.300 -0.000 0.000 1.076 74 M CA 1.970 57.270 55.300 0.000 0.000 1.079 74 M CB -0.979 31.621 32.600 0.000 0.000 1.303 74 M HN 0.341 nan 8.290 nan 0.000 0.412 75 E N -1.250 118.950 120.200 0.000 0.000 2.076 75 E HA -0.135 4.215 4.350 0.000 0.000 0.190 75 E C 1.658 178.258 176.600 -0.000 0.000 0.979 75 E CA 1.750 58.150 56.400 -0.000 0.000 0.807 75 E CB 0.081 29.781 29.700 0.000 0.000 0.761 75 E HN 0.668 nan 8.360 nan 0.000 0.454 76 T N 0.344 114.897 114.554 -0.000 0.000 2.904 76 T HA -0.077 4.273 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 0.360 62.460 62.100 -0.000 0.000 1.137 76 T CB -0.129 68.738 68.868 -0.000 0.000 0.879 76 T HN 0.095 nan 8.240 nan 0.000 0.467 77 L N 1.053 122.276 121.223 -0.000 0.000 2.201 77 L HA 0.136 4.476 4.340 0.000 0.000 0.212 77 L C 2.315 179.185 176.870 -0.001 0.000 1.105 77 L CA 1.704 56.544 54.840 -0.000 0.000 0.775 77 L CB -0.822 41.236 42.059 -0.000 0.000 0.913 77 L HN 0.308 nan 8.230 nan 0.000 0.440 78 K N -0.120 120.280 120.400 -0.001 0.000 2.025 78 K HA -0.205 4.115 4.320 0.000 0.000 0.207 78 K C 1.818 178.418 176.600 -0.001 0.000 1.049 78 K CA 1.226 57.513 56.287 -0.001 0.000 0.933 78 K CB -0.024 32.476 32.500 -0.001 0.000 0.714 78 K HN 0.247 nan 8.250 nan 0.000 0.438 79 E N -0.296 119.904 120.200 -0.001 0.000 2.511 79 E HA -0.070 4.280 4.350 0.000 0.000 0.196 79 E C 1.154 177.753 176.600 -0.001 0.000 1.066 79 E CA 0.349 56.749 56.400 -0.001 0.000 0.871 79 E CB 0.280 29.979 29.700 -0.001 0.000 0.863 79 E HN 0.391 nan 8.360 nan 0.000 0.520 80 A N 0.691 123.511 122.820 -0.001 0.000 1.887 80 A HA 0.026 4.346 4.320 0.000 0.000 0.212 80 A C 2.104 179.688 177.584 -0.001 0.000 1.198 80 A CA 0.271 52.307 52.037 -0.001 0.000 0.628 80 A CB -0.119 18.881 19.000 -0.001 0.000 0.847 80 A HN 0.075 nan 8.150 nan 0.000 0.449 81 R N -0.216 120.284 120.500 -0.001 0.000 2.105 81 R HA -0.186 4.154 4.340 0.000 0.000 0.239 81 R C 2.422 178.721 176.300 -0.001 0.000 1.135 81 R CA 1.644 57.743 56.100 -0.001 0.000 0.967 81 R CB -0.244 30.055 30.300 -0.001 0.000 0.861 81 R HN 0.787 nan 8.270 nan 0.000 0.442 82 Q N 0.442 120.241 119.800 -0.001 0.000 2.369 82 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 82 Q C 1.364 177.363 176.000 -0.002 0.000 0.963 82 Q CA 1.242 57.045 55.803 -0.001 0.000 0.894 82 Q CB 0.279 29.016 28.738 -0.001 0.000 0.965 82 Q HN 0.448 nan 8.270 nan 0.000 0.475 83 Q N -0.625 119.174 119.800 -0.002 0.000 2.396 83 Q HA 0.097 4.437 4.340 0.000 0.000 0.220 83 Q C 1.728 177.727 176.000 -0.002 0.000 0.900 83 Q CA -0.047 55.755 55.803 -0.002 0.000 0.925 83 Q CB 0.468 29.206 28.738 -0.001 0.000 1.065 83 Q HN 0.296 nan 8.270 nan 0.000 0.535 84 L N 0.687 121.909 121.223 -0.002 0.000 2.418 84 L HA 0.006 4.346 4.340 0.000 0.000 0.218 84 L C 1.345 178.214 176.870 -0.002 0.000 1.125 84 L CA 0.821 55.660 54.840 -0.002 0.000 0.835 84 L CB -0.003 42.054 42.059 -0.002 0.000 0.953 84 L HN 0.279 nan 8.230 nan 0.000 0.454 85 L N -0.548 120.674 121.223 -0.002 0.000 2.316 85 L HA 0.142 4.482 4.340 0.000 0.000 0.207 85 L C 2.690 179.558 176.870 -0.003 0.000 1.070 85 L CA 1.299 56.137 54.840 -0.002 0.000 0.820 85 L CB -1.416 40.641 42.059 -0.002 0.000 0.992 85 L HN 0.167 nan 8.230 nan 0.000 0.466 86 A N -0.361 122.457 122.820 -0.002 0.000 2.015 86 A HA -0.154 4.166 4.320 0.000 0.000 0.219 86 A C 2.184 179.766 177.584 -0.003 0.000 1.163 86 A CA 1.110 53.145 52.037 -0.003 0.000 0.646 86 A CB -0.424 18.575 19.000 -0.002 0.000 0.806 86 A HN 0.303 nan 8.150 nan 0.000 0.448 87 L N -0.572 120.649 121.223 -0.003 0.000 2.007 87 L HA -0.044 4.296 4.340 0.000 0.000 0.205 87 L C 2.436 179.305 176.870 -0.003 0.000 1.073 87 L CA 1.907 56.745 54.840 -0.003 0.000 0.744 87 L CB -0.937 41.121 42.059 -0.002 0.000 0.898 87 L HN 0.431 nan 8.230 nan 0.000 0.435 88 R N 0.003 120.501 120.500 -0.003 0.000 2.139 88 R HA -0.232 4.108 4.340 0.000 0.000 0.243 88 R C 2.203 178.501 176.300 -0.004 0.000 1.145 88 R CA 1.913 58.011 56.100 -0.004 0.000 0.976 88 R CB -0.084 30.214 30.300 -0.003 0.000 0.866 88 R HN 0.638 nan 8.270 nan 0.000 0.449 89 E N 0.552 120.750 120.200 -0.004 0.000 2.047 89 E HA -0.223 4.127 4.350 0.000 0.000 0.191 89 E C 1.335 177.932 176.600 -0.005 0.000 0.987 89 E CA 1.213 57.610 56.400 -0.005 0.000 0.799 89 E CB -0.232 29.465 29.700 -0.005 0.000 0.752 89 E HN 0.425 nan 8.360 nan 0.000 0.449 90 E N 0.583 120.780 120.200 -0.005 0.000 2.065 90 E HA -0.202 4.148 4.350 0.000 0.000 0.201 90 E C 2.330 178.927 176.600 -0.006 0.000 1.016 90 E CA 1.845 58.242 56.400 -0.005 0.000 0.818 90 E CB -0.117 29.580 29.700 -0.004 0.000 0.749 90 E HN 0.170 nan 8.360 nan 0.000 0.453 91 V N 1.835 121.746 119.914 -0.005 0.000 2.515 91 V HA -0.208 3.912 4.120 0.000 0.000 0.250 91 V C 1.706 177.797 176.094 -0.006 0.000 1.058 91 V CA 1.714 64.011 62.300 -0.005 0.000 1.064 91 V CB -0.372 31.449 31.823 -0.005 0.000 0.675 91 V HN 0.206 nan 8.190 nan 0.000 0.461 92 D N -0.325 120.071 120.400 -0.006 0.000 2.218 92 D HA -0.162 4.478 4.640 0.000 0.000 0.204 92 D C 2.315 178.610 176.300 -0.008 0.000 0.976 92 D CA 0.953 54.949 54.000 -0.007 0.000 0.853 92 D CB -0.124 40.672 40.800 -0.006 0.000 0.939 92 D HN 0.314 nan 8.370 nan 0.000 0.481 93 R N 0.229 120.724 120.500 -0.009 0.000 2.115 93 R HA 0.013 4.353 4.340 0.000 0.000 0.230 93 R C 2.321 178.614 176.300 -0.012 0.000 1.111 93 R CA 0.506 56.599 56.100 -0.011 0.000 0.976 93 R CB -0.087 30.207 30.300 -0.010 0.000 0.870 93 R HN 0.165 nan 8.270 nan 0.000 0.445 94 L N -0.844 120.373 121.223 -0.010 0.000 2.275 94 L HA -0.017 4.323 4.340 0.000 0.000 0.215 94 L C 2.313 179.176 176.870 -0.011 0.000 1.119 94 L CA 0.987 55.821 54.840 -0.010 0.000 0.790 94 L CB -0.594 41.460 42.059 -0.008 0.000 0.919 94 L HN 0.422 nan 8.230 nan 0.000 0.443 95 G N 0.315 109.108 108.800 -0.011 0.000 2.421 95 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 95 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 95 G C 0.821 175.713 174.900 -0.014 0.000 1.171 95 G CA -0.030 45.063 45.100 -0.011 0.000 0.775 95 G HN 0.548 nan 8.290 nan 0.000 0.543 96 Q N 2.061 121.852 119.800 -0.015 0.000 2.274 96 Q HA 0.266 4.606 4.340 0.000 0.000 0.280 96 Q C -2.361 173.626 176.000 -0.023 0.000 1.047 96 Q CA -1.546 54.246 55.803 -0.019 0.000 0.907 96 Q CB 0.512 29.238 28.738 -0.020 0.000 1.171 96 Q HN 0.152 nan 8.270 nan 0.000 0.381 97 P HA 0.142 nan 4.420 nan 0.000 0.269 97 P C -2.175 175.101 177.300 -0.039 0.000 1.215 97 P CA -0.868 62.215 63.100 -0.029 0.000 0.780 97 P CB -0.127 31.556 31.700 -0.027 0.000 0.898 98 P HA 0.137 nan 4.420 nan 0.000 0.282 98 P C -0.604 176.643 177.300 -0.088 0.000 1.286 98 P CA -0.198 62.866 63.100 -0.060 0.000 0.777 98 P CB 0.474 32.144 31.700 -0.049 0.000 1.184 99 S N -1.250 114.370 115.700 -0.133 0.000 2.500 99 S HA 0.590 5.060 4.470 0.000 0.000 0.301 99 S C 0.211 174.668 174.600 -0.239 0.000 1.092 99 S CA -0.576 57.506 58.200 -0.197 0.000 1.030 99 S CB 1.553 64.588 63.200 -0.275 0.000 1.031 99 S HN 0.717 nan 8.310 nan 0.000 0.483 100 G N 1.139 109.831 108.800 -0.181 0.000 2.476 100 G HA2 0.551 4.511 3.960 0.000 0.000 0.269 100 G HA3 0.551 4.511 3.960 0.000 0.000 0.269 100 G C -1.441 173.367 174.900 -0.152 0.000 1.195 100 G CA -0.028 44.998 45.100 -0.124 0.000 0.843 100 G HN 0.504 nan 8.290 nan 0.000 0.545 101 Y N -0.839 119.465 120.300 0.007 0.000 2.602 101 Y HA 0.746 5.296 4.550 0.000 0.000 0.342 101 Y C 0.683 176.605 175.900 0.036 0.000 1.029 101 Y CA -0.232 57.876 58.100 0.013 0.000 1.080 101 Y CB 2.748 41.212 38.460 0.006 0.000 1.284 101 Y HN 0.962 nan 8.280 nan 0.000 0.485 102 G N -0.259 108.687 108.800 0.243 0.000 2.387 102 G HA2 0.472 4.432 3.960 0.000 0.000 0.294 102 G HA3 0.472 4.432 3.960 0.000 0.000 0.294 102 G C -2.199 172.810 174.900 0.181 0.000 1.509 102 G CA -0.810 44.410 45.100 0.201 0.000 0.806 102 G HN 0.463 nan 8.290 nan 0.000 0.546 103 V N 0.145 120.200 119.914 0.234 0.000 2.863 103 V HA 0.629 4.749 4.120 0.000 0.000 0.307 103 V C 0.163 176.321 176.094 0.106 0.000 1.061 103 V CA -0.809 61.591 62.300 0.167 0.000 1.024 103 V CB 1.644 33.590 31.823 0.206 0.000 1.049 103 V HN 0.747 nan 8.190 nan 0.000 0.471 104 L N 2.638 123.843 121.223 -0.029 0.000 2.255 104 L HA 0.403 4.743 4.340 0.000 0.000 0.289 104 L C 0.410 177.166 176.870 -0.189 0.000 1.046 104 L CA 0.411 55.201 54.840 -0.083 0.000 0.816 104 L CB 0.711 42.716 42.059 -0.090 0.000 1.197 104 L HN 0.553 nan 8.230 nan 0.000 0.427 105 L N 4.857 126.041 121.223 -0.065 0.000 2.221 105 L HA 0.560 4.900 4.340 0.000 0.000 0.202 105 L C 0.542 177.284 176.870 -0.215 0.000 1.074 105 L CA 1.065 55.887 54.840 -0.030 0.000 0.795 105 L CB -0.116 41.986 42.059 0.071 0.000 0.960 105 L HN 0.765 nan 8.230 nan 0.000 0.458 106 A N -1.877 120.795 122.820 -0.247 0.000 2.577 106 A HA 0.550 4.870 4.320 0.000 0.000 0.297 106 A C -0.473 176.915 177.584 -0.326 0.000 1.060 106 A CA -0.447 51.388 52.037 -0.337 0.000 0.697 106 A CB 0.327 19.061 19.000 -0.443 0.000 1.281 106 A HN 0.028 nan 8.150 nan 0.000 0.402 107 T N 0.686 115.100 114.554 -0.233 0.000 2.919 107 T HA 0.516 4.866 4.350 0.000 0.000 0.302 107 T C -0.170 174.435 174.700 -0.159 0.000 1.031 107 T CA 0.036 62.047 62.100 -0.148 0.000 1.127 107 T CB 0.287 69.118 68.868 -0.062 0.000 0.952 107 T HN 0.548 nan 8.240 nan 0.000 0.540 108 H N 1.938 120.995 119.070 -0.022 0.000 2.469 108 H HA 0.246 4.802 4.556 0.000 0.000 0.342 108 H C 0.747 176.070 175.328 -0.008 0.000 1.115 108 H CA -1.275 54.764 56.048 -0.014 0.000 1.204 108 H CB 1.709 31.465 29.762 -0.009 0.000 1.492 108 H HN 0.823 nan 8.280 nan 0.000 0.499 109 D N 0.831 121.316 120.400 0.140 0.000 2.392 109 D HA -0.127 4.513 4.640 0.000 0.000 0.228 109 D C 0.508 176.830 176.300 0.038 0.000 1.003 109 D CA 0.250 54.289 54.000 0.064 0.000 0.917 109 D CB 0.463 41.289 40.800 0.045 0.000 0.890 109 D HN 0.436 nan 8.370 nan 0.000 0.532 110 D N 0.584 121.005 120.400 0.036 0.000 2.206 110 D HA -0.065 4.575 4.640 0.000 0.000 0.272 110 D C 0.438 176.761 176.300 0.038 0.000 1.196 110 D CA -0.127 53.881 54.000 0.013 0.000 1.012 110 D CB 0.658 41.444 40.800 -0.024 0.000 1.139 110 D HN -0.133 nan 8.370 nan 0.000 0.522 111 D N -0.963 119.457 120.400 0.033 0.000 2.360 111 D HA -0.009 4.631 4.640 0.000 0.000 0.210 111 D C 0.192 176.523 176.300 0.051 0.000 1.047 111 D CA 0.184 54.204 54.000 0.034 0.000 0.854 111 D CB 0.503 41.315 40.800 0.020 0.000 0.936 111 D HN 0.335 nan 8.370 nan 0.000 0.514 112 T N -1.117 113.487 114.554 0.083 0.000 2.927 112 T HA 0.551 4.901 4.350 0.000 0.000 0.281 112 T C 0.166 174.937 174.700 0.117 0.000 0.998 112 T CA -0.671 61.490 62.100 0.101 0.000 1.019 112 T CB 2.084 71.022 68.868 0.116 0.000 1.061 112 T HN -0.147 nan 8.240 nan 0.000 0.518 113 V N -0.704 119.254 119.914 0.074 0.000 2.876 113 V HA 0.575 4.695 4.120 0.000 0.000 0.312 113 V C -1.014 175.091 176.094 0.017 0.000 1.085 113 V CA -1.184 61.122 62.300 0.011 0.000 0.945 113 V CB 1.833 33.648 31.823 -0.013 0.000 1.017 113 V HN 0.847 nan 8.190 nan 0.000 0.428 114 D N 2.642 123.004 120.400 -0.062 0.000 2.441 114 D HA 0.535 5.175 4.640 0.000 0.000 0.221 114 D C 0.235 176.547 176.300 0.019 0.000 1.156 114 D CA 0.265 54.255 54.000 -0.016 0.000 0.896 114 D CB 1.064 41.806 40.800 -0.097 0.000 1.028 114 D HN 0.663 nan 8.370 nan 0.000 0.509 115 V N 0.233 120.188 119.914 0.069 0.000 3.369 115 V HA 0.617 4.737 4.120 0.000 0.000 0.301 115 V C -0.338 175.892 176.094 0.227 0.000 1.184 115 V CA -1.059 61.312 62.300 0.118 0.000 1.013 115 V CB 1.258 33.136 31.823 0.092 0.000 1.230 115 V HN 0.241 nan 8.190 nan 0.000 0.464 116 F N -0.006 119.984 119.950 0.065 0.000 2.745 116 F HA 0.590 5.117 4.527 -0.000 0.000 0.343 116 F C 0.303 176.152 175.800 0.083 0.000 1.196 116 F CA 0.317 58.369 58.000 0.086 0.000 1.021 116 F CB 1.789 40.863 39.000 0.124 0.000 1.297 116 F HN 0.816 nan 8.300 nan 0.000 0.486 117 T N 1.025 115.483 114.554 -0.161 0.000 2.818 117 T HA 0.221 4.571 4.350 0.000 0.000 0.177 117 T C 0.375 175.019 174.700 -0.094 0.000 0.760 117 T CA 0.236 62.307 62.100 -0.049 0.000 1.490 117 T CB -0.061 68.798 68.868 -0.015 0.000 2.555 117 T HN 0.293 nan 8.240 nan 0.000 0.410 118 S N 1.087 116.726 115.700 -0.101 0.000 4.183 118 S HA 0.478 4.948 4.470 0.000 0.000 0.195 118 S C 1.264 175.784 174.600 -0.133 0.000 1.421 118 S CA 0.108 58.268 58.200 -0.067 0.000 0.920 118 S CB -0.540 62.634 63.200 -0.044 0.000 1.525 118 S HN 1.144 nan 8.310 nan 0.000 0.447 119 G N 2.670 111.350 108.800 -0.201 0.000 2.396 119 G HA2 -0.330 3.630 3.960 0.000 0.000 0.242 119 G HA3 -0.330 3.630 3.960 0.000 0.000 0.242 119 G C 0.272 174.845 174.900 -0.546 0.000 1.069 119 G CA 0.300 45.255 45.100 -0.240 0.000 0.633 119 G HN 0.685 nan 8.290 nan 0.000 0.517 120 R N 0.075 120.261 120.500 -0.524 0.000 2.705 120 R HA 0.791 5.131 4.340 0.000 0.000 0.246 120 R C -0.024 175.914 176.300 -0.602 0.000 1.142 120 R CA -0.574 55.257 56.100 -0.448 0.000 1.114 120 R CB 0.798 30.992 30.300 -0.177 0.000 1.256 120 R HN 0.204 nan 8.270 nan 0.000 0.536 121 K N 1.645 121.935 120.400 -0.183 0.000 2.316 121 K HA 0.324 4.644 4.320 0.000 0.000 0.267 121 K C -0.832 175.781 176.600 0.022 0.000 1.025 121 K CA -0.445 55.866 56.287 0.039 0.000 0.896 121 K CB 0.744 33.368 32.500 0.206 0.000 1.124 121 K HN 0.687 nan 8.250 nan 0.000 0.451 122 M N 1.681 121.293 119.600 0.021 0.000 2.658 122 M HA 0.532 5.012 4.480 0.000 0.000 0.295 122 M C -0.861 175.471 176.300 0.053 0.000 1.248 122 M CA -1.156 54.162 55.300 0.030 0.000 0.843 122 M CB 2.166 34.767 32.600 0.001 0.000 1.749 122 M HN 0.311 nan 8.290 nan 0.000 0.464 123 R N 2.281 122.815 120.500 0.056 0.000 2.343 123 R HA 0.829 5.169 4.340 0.000 0.000 0.320 123 R C -1.582 174.750 176.300 0.054 0.000 0.956 123 R CA -0.470 55.674 56.100 0.074 0.000 0.836 123 R CB 1.128 31.491 30.300 0.106 0.000 1.151 123 R HN 0.853 nan 8.270 nan 0.000 0.450 124 L N -0.099 121.154 121.223 0.049 0.000 2.469 124 L HA 0.679 5.019 4.340 0.000 0.000 0.256 124 L C -0.322 176.568 176.870 0.033 0.000 1.006 124 L CA -1.163 53.697 54.840 0.033 0.000 0.832 124 L CB 2.079 44.151 42.059 0.022 0.000 1.421 124 L HN 0.464 nan 8.230 nan 0.000 0.410 125 T N -1.850 112.718 114.554 0.023 0.000 2.868 125 T HA 0.484 4.834 4.350 0.000 0.000 0.292 125 T C 0.015 174.724 174.700 0.015 0.000 1.028 125 T CA -0.470 61.643 62.100 0.020 0.000 1.059 125 T CB 1.174 70.050 68.868 0.013 0.000 0.991 125 T HN 0.659 nan 8.240 nan 0.000 0.531 126 C N 1.504 120.813 119.300 0.014 0.000 2.366 126 C HA 0.677 5.137 4.460 0.000 0.000 0.345 126 C C 1.063 176.056 174.990 0.004 0.000 1.209 126 C CA -0.628 58.395 59.018 0.009 0.000 2.050 126 C CB 1.219 28.965 27.740 0.009 0.000 2.359 126 C HN 1.011 nan 8.230 nan 0.000 0.527 127 S N 2.379 118.079 115.700 0.001 0.000 2.505 127 S HA 0.225 4.695 4.470 0.000 0.000 0.276 127 S C -2.263 172.336 174.600 -0.001 0.000 1.274 127 S CA -0.785 57.414 58.200 -0.002 0.000 1.053 127 S CB 0.296 63.493 63.200 -0.005 0.000 0.919 127 S HN 0.536 nan 8.310 nan 0.000 0.490 128 P HA 0.083 nan 4.420 nan 0.000 0.229 128 P C -0.000 177.299 177.300 -0.001 0.000 1.597 128 P CA 0.423 63.523 63.100 -0.000 0.000 1.030 128 P CB -0.399 31.301 31.700 -0.000 0.000 1.897 129 N N 0.232 118.931 118.700 -0.002 0.000 1.863 129 N HA -0.005 4.735 4.740 0.000 0.000 0.226 129 N C -0.207 175.301 175.510 -0.003 0.000 1.421 129 N CA -0.031 53.017 53.050 -0.003 0.000 0.746 129 N CB -0.120 38.364 38.487 -0.004 0.000 1.059 129 N HN 0.071 nan 8.380 nan 0.000 0.518 130 I N -0.679 119.889 120.570 -0.002 0.000 2.607 130 I HA 0.477 4.647 4.170 0.000 0.000 0.305 130 I C 0.114 176.230 176.117 -0.002 0.000 0.995 130 I CA -0.905 60.394 61.300 -0.003 0.000 1.148 130 I CB 0.716 38.714 38.000 -0.004 0.000 1.323 130 I HN -0.196 nan 8.210 nan 0.000 0.461 131 D N 4.207 124.605 120.400 -0.004 0.000 2.483 131 D HA 0.070 4.710 4.640 0.000 0.000 0.261 131 D C 1.542 177.843 176.300 0.000 0.000 1.318 131 D CA 0.783 54.782 54.000 -0.002 0.000 1.201 131 D CB 0.630 41.428 40.800 -0.003 0.000 1.127 131 D HN 0.833 nan 8.370 nan 0.000 0.519 132 A N 3.121 125.943 122.820 0.003 0.000 2.077 132 A HA -0.294 4.026 4.320 0.000 0.000 0.227 132 A C 1.697 179.285 177.584 0.007 0.000 1.316 132 A CA 2.713 54.754 52.037 0.006 0.000 0.701 132 A CB 0.004 19.009 19.000 0.008 0.000 0.829 132 A HN 0.632 nan 8.150 nan 0.000 0.512 133 A N -2.847 119.976 122.820 0.006 0.000 2.732 133 A HA 0.383 4.703 4.320 0.000 0.000 0.201 133 A C 1.332 178.919 177.584 0.003 0.000 1.390 133 A CA 1.073 53.113 52.037 0.005 0.000 1.064 133 A CB -0.578 18.428 19.000 0.011 0.000 1.348 133 A HN 1.195 nan 8.150 nan 0.000 0.565 134 S N 1.418 117.120 115.700 0.004 0.000 2.803 134 S HA 0.350 4.820 4.470 0.000 0.000 0.228 134 S C 0.649 175.250 174.600 0.003 0.000 0.953 134 S CA -0.237 57.967 58.200 0.006 0.000 0.983 134 S CB -1.212 61.992 63.200 0.006 0.000 0.784 134 S HN 0.704 nan 8.310 nan 0.000 0.498 135 L N -1.224 119.997 121.223 -0.004 0.000 2.399 135 L HA 0.721 5.061 4.340 0.000 0.000 0.266 135 L C -0.501 176.370 176.870 0.002 0.000 1.114 135 L CA -0.975 53.859 54.840 -0.009 0.000 0.804 135 L CB 0.474 42.520 42.059 -0.022 0.000 1.146 135 L HN -0.142 nan 8.230 nan 0.000 0.451 136 K N 1.589 122.002 120.400 0.023 0.000 2.182 136 K HA 0.316 4.636 4.320 0.000 0.000 0.262 136 K C -0.556 176.068 176.600 0.040 0.000 0.957 136 K CA -0.607 55.719 56.287 0.064 0.000 0.842 136 K CB 1.409 34.000 32.500 0.152 0.000 1.099 136 K HN 0.404 nan 8.250 nan 0.000 0.438 137 K N 1.688 122.084 120.400 -0.006 0.000 2.320 137 K HA -0.060 4.260 4.320 0.000 0.000 0.269 137 K C 0.361 176.799 176.600 -0.270 0.000 1.182 137 K CA 1.186 57.410 56.287 -0.105 0.000 1.190 137 K CB -0.440 32.049 32.500 -0.019 0.000 0.850 137 K HN 0.950 nan 8.250 nan 0.000 0.467 138 G N 2.380 110.898 108.800 -0.470 0.000 2.167 138 G HA2 -0.226 3.734 3.960 0.000 0.000 0.194 138 G HA3 -0.226 3.734 3.960 0.000 0.000 0.194 138 G C -0.022 174.918 174.900 0.067 0.000 1.027 138 G CA 0.119 44.767 45.100 -0.753 0.000 0.717 138 G HN 0.674 nan 8.290 nan 0.000 0.501 139 Q N -0.782 119.112 119.800 0.156 0.000 2.166 139 Q HA 0.753 5.093 4.340 0.000 0.000 0.226 139 Q C -0.520 175.492 176.000 0.021 0.000 0.989 139 Q CA -0.505 55.380 55.803 0.137 0.000 0.966 139 Q CB 0.984 29.592 28.738 -0.216 0.000 1.173 139 Q HN 0.136 nan 8.270 nan 0.000 0.509 140 T N 1.544 116.047 114.554 -0.084 0.000 2.947 140 T HA 0.397 4.747 4.350 0.000 0.000 0.337 140 T C -0.047 174.636 174.700 -0.029 0.000 1.139 140 T CA -0.643 61.425 62.100 -0.054 0.000 0.992 140 T CB 0.389 69.162 68.868 -0.159 0.000 1.043 140 T HN 0.517 nan 8.240 nan 0.000 0.498 141 V N 1.935 121.881 119.914 0.053 0.000 3.134 141 V HA 0.716 4.836 4.120 0.000 0.000 0.313 141 V C 0.123 176.371 176.094 0.256 0.000 1.069 141 V CA -1.186 61.176 62.300 0.102 0.000 1.048 141 V CB 1.541 33.397 31.823 0.055 0.000 1.119 141 V HN 0.728 nan 8.190 nan 0.000 0.461 142 R N 0.894 121.512 120.500 0.197 0.000 2.787 142 R HA 0.877 5.217 4.340 0.000 0.000 0.271 142 R C -1.618 174.667 176.300 -0.024 0.000 0.993 142 R CA -0.833 55.313 56.100 0.076 0.000 0.993 142 R CB 1.610 31.892 30.300 -0.030 0.000 1.155 142 R HN 0.862 nan 8.270 nan 0.000 0.486 143 L N 2.574 123.732 121.223 -0.108 0.000 2.513 143 L HA 0.356 4.696 4.340 0.000 0.000 0.261 143 L C -0.610 176.208 176.870 -0.087 0.000 0.945 143 L CA -1.013 53.790 54.840 -0.062 0.000 0.848 143 L CB 2.057 44.100 42.059 -0.025 0.000 1.334 143 L HN 0.814 nan 8.230 nan 0.000 0.407 144 N N 0.356 119.020 118.700 -0.061 0.000 2.452 144 N HA 0.110 4.850 4.740 0.000 0.000 0.296 144 N C 0.630 176.110 175.510 -0.049 0.000 1.304 144 N CA -0.283 52.731 53.050 -0.061 0.000 0.956 144 N CB 0.270 38.730 38.487 -0.046 0.000 1.106 144 N HN 0.678 nan 8.380 nan 0.000 0.555 145 E N -1.355 118.820 120.200 -0.041 0.000 2.072 145 E HA -0.050 4.300 4.350 0.000 0.000 0.191 145 E C 0.883 177.468 176.600 -0.025 0.000 0.985 145 E CA 1.053 57.433 56.400 -0.033 0.000 0.801 145 E CB -0.247 29.436 29.700 -0.029 0.000 0.750 145 E HN 0.670 nan 8.360 nan 0.000 0.452 146 A N 0.364 123.170 122.820 -0.022 0.000 2.370 146 A HA 0.225 4.545 4.320 0.000 0.000 0.238 146 A C 0.127 177.702 177.584 -0.014 0.000 1.289 146 A CA -0.207 51.820 52.037 -0.016 0.000 0.885 146 A CB -0.395 18.597 19.000 -0.013 0.000 0.961 146 A HN 0.336 nan 8.150 nan 0.000 0.499 147 L N -0.632 120.581 121.223 -0.018 0.000 3.177 147 L HA -0.157 4.183 4.340 0.000 0.000 0.640 147 L C -0.461 176.404 176.870 -0.008 0.000 1.018 147 L CA 0.896 55.727 54.840 -0.014 0.000 1.288 147 L CB -1.989 40.063 42.059 -0.011 0.000 1.594 147 L HN 0.246 nan 8.230 nan 0.000 0.796 148 T N 1.183 115.731 114.554 -0.010 0.000 3.842 148 T HA 0.444 4.794 4.350 0.000 0.000 0.336 148 T C 0.128 174.823 174.700 -0.007 0.000 0.900 148 T CA -0.524 61.573 62.100 -0.005 0.000 1.022 148 T CB 1.276 70.140 68.868 -0.008 0.000 1.068 148 T HN 0.307 nan 8.240 nan 0.000 0.464 149 V N 2.652 122.566 119.914 0.001 0.000 3.178 149 V HA 0.334 4.454 4.120 0.000 0.000 0.306 149 V C 1.291 177.382 176.094 -0.004 0.000 1.107 149 V CA 0.019 62.321 62.300 0.002 0.000 1.195 149 V CB 0.674 32.503 31.823 0.010 0.000 0.993 149 V HN 0.876 nan 8.190 nan 0.000 0.493 150 V N -1.418 118.494 119.914 -0.004 0.000 3.861 150 V HA 0.599 4.719 4.120 0.000 0.000 0.454 150 V C -0.379 175.714 176.094 -0.002 0.000 1.667 150 V CA -0.018 62.278 62.300 -0.008 0.000 1.793 150 V CB -0.719 31.092 31.823 -0.020 0.000 1.098 150 V HN 1.032 nan 8.190 nan 0.000 0.544 151 E N -0.080 120.125 120.200 0.008 0.000 2.405 151 E HA 0.681 5.031 4.350 0.000 0.000 0.283 151 E C -0.632 175.973 176.600 0.007 0.000 1.140 151 E CA 0.013 56.419 56.400 0.010 0.000 0.904 151 E CB 1.711 31.426 29.700 0.025 0.000 1.209 151 E HN 0.583 nan 8.360 nan 0.000 0.428 152 A N 1.064 123.874 122.820 -0.016 0.000 2.257 152 A HA 0.954 5.274 4.320 0.000 0.000 0.290 152 A C 0.399 177.947 177.584 -0.060 0.000 1.201 152 A CA 0.521 52.529 52.037 -0.047 0.000 0.863 152 A CB 0.918 19.874 19.000 -0.072 0.000 1.256 152 A HN 0.653 nan 8.150 nan 0.000 0.506 153 G N -2.238 106.480 108.800 -0.137 0.000 2.871 153 G HA2 0.540 4.500 3.960 0.000 0.000 0.282 153 G HA3 0.540 4.500 3.960 0.000 0.000 0.282 153 G C -0.210 174.504 174.900 -0.309 0.000 1.212 153 G CA 0.518 45.514 45.100 -0.173 0.000 0.812 153 G HN 0.854 nan 8.290 nan 0.000 0.547 154 T N -0.453 113.907 114.554 -0.323 0.000 2.990 154 T HA 0.624 4.974 4.350 0.000 0.000 0.296 154 T C -1.133 173.235 174.700 -0.553 0.000 1.189 154 T CA -0.092 61.770 62.100 -0.397 0.000 0.938 154 T CB 0.508 69.255 68.868 -0.201 0.000 1.994 154 T HN 0.135 nan 8.240 nan 0.000 0.584 155 F N 1.281 121.183 119.950 -0.079 0.000 2.460 155 F HA 0.474 5.001 4.527 0.000 0.000 0.341 155 F C 0.268 175.906 175.800 -0.270 0.000 1.130 155 F CA -1.628 56.318 58.000 -0.091 0.000 0.962 155 F CB 1.099 40.122 39.000 0.039 0.000 1.171 155 F HN 0.427 nan 8.300 nan 0.000 0.436 156 E N 2.094 122.098 120.200 -0.327 0.000 2.900 156 E HA 0.173 4.523 4.350 0.000 0.000 0.259 156 E C 0.246 176.590 176.600 -0.426 0.000 0.918 156 E CA 0.598 56.688 56.400 -0.518 0.000 0.960 156 E CB 0.540 29.725 29.700 -0.857 0.000 0.908 156 E HN 0.658 nan 8.360 nan 0.000 0.511 157 A N 3.837 126.523 122.820 -0.223 0.000 2.564 157 A HA 0.366 4.686 4.320 0.000 0.000 0.279 157 A C -0.758 176.778 177.584 -0.079 0.000 1.232 157 A CA 0.147 52.119 52.037 -0.109 0.000 0.950 157 A CB 0.124 19.087 19.000 -0.060 0.000 1.138 157 A HN 0.383 nan 8.150 nan 0.000 0.526 158 V N -4.018 115.835 119.914 -0.101 0.000 2.969 158 V HA 0.962 5.082 4.120 0.000 0.000 0.304 158 V C 0.066 176.134 176.094 -0.042 0.000 1.192 158 V CA -0.127 62.141 62.300 -0.054 0.000 0.962 158 V CB 0.898 32.690 31.823 -0.053 0.000 1.045 158 V HN 1.301 nan 8.190 nan 0.000 0.428 159 G N 2.176 110.973 108.800 -0.005 0.000 2.403 159 G HA2 0.258 4.218 3.960 0.000 0.000 0.223 159 G HA3 0.258 4.218 3.960 0.000 0.000 0.223 159 G C -1.100 173.825 174.900 0.042 0.000 1.287 159 G CA -0.157 44.956 45.100 0.022 0.000 0.982 159 G HN 1.024 nan 8.290 nan 0.000 0.471 160 E N -0.273 119.968 120.200 0.068 0.000 2.390 160 E HA 0.464 4.814 4.350 0.000 0.000 0.261 160 E C -0.408 176.236 176.600 0.072 0.000 1.076 160 E CA -0.448 55.998 56.400 0.076 0.000 0.905 160 E CB 0.530 30.288 29.700 0.097 0.000 0.984 160 E HN 0.267 nan 8.360 nan 0.000 0.427 161 I N 2.301 122.911 120.570 0.065 0.000 2.433 161 I HA 0.273 4.443 4.170 0.000 0.000 0.292 161 I C -0.284 175.869 176.117 0.060 0.000 1.001 161 I CA -0.366 60.968 61.300 0.056 0.000 1.119 161 I CB 1.332 39.357 38.000 0.040 0.000 1.289 161 I HN 0.364 nan 8.210 nan 0.000 0.438 162 S N 3.178 118.907 115.700 0.048 0.000 2.634 162 S HA 0.739 5.209 4.470 0.000 0.000 0.296 162 S C -0.088 174.526 174.600 0.023 0.000 1.104 162 S CA -0.618 57.604 58.200 0.036 0.000 0.920 162 S CB 2.318 65.532 63.200 0.024 0.000 1.111 162 S HN 0.689 nan 8.310 nan 0.000 0.493 163 T N 0.200 114.762 114.554 0.014 0.000 2.934 163 T HA 0.648 4.998 4.350 0.000 0.000 0.283 163 T C -0.686 174.011 174.700 -0.005 0.000 1.005 163 T CA -0.732 61.371 62.100 0.006 0.000 1.041 163 T CB 0.763 69.634 68.868 0.004 0.000 1.042 163 T HN 0.289 nan 8.240 nan 0.000 0.505 164 L N 1.659 122.877 121.223 -0.008 0.000 2.262 164 L HA 0.576 4.916 4.340 0.000 0.000 0.288 164 L C 1.083 177.942 176.870 -0.019 0.000 1.035 164 L CA -0.707 54.124 54.840 -0.016 0.000 0.820 164 L CB 0.993 43.043 42.059 -0.015 0.000 1.204 164 L HN 0.709 nan 8.230 nan 0.000 0.424 165 R N 2.930 123.414 120.500 -0.026 0.000 2.066 165 R HA 0.186 4.526 4.340 0.000 0.000 0.224 165 R C -0.578 175.706 176.300 -0.027 0.000 1.122 165 R CA 1.448 57.532 56.100 -0.026 0.000 0.974 165 R CB 0.307 30.589 30.300 -0.031 0.000 0.871 165 R HN 0.819 nan 8.270 nan 0.000 0.435 166 E N -1.303 118.878 120.200 -0.032 0.000 2.552 166 E HA 0.215 4.565 4.350 0.000 0.000 0.297 166 E C -1.109 175.468 176.600 -0.037 0.000 1.038 166 E CA -0.691 55.690 56.400 -0.031 0.000 0.856 166 E CB 0.474 30.157 29.700 -0.029 0.000 1.222 166 E HN -0.045 nan 8.360 nan 0.000 0.422 167 I N 1.266 121.816 120.570 -0.034 0.000 3.060 167 I HA 0.191 4.361 4.170 0.000 0.000 0.285 167 I C 0.252 176.346 176.117 -0.039 0.000 1.190 167 I CA -0.412 60.866 61.300 -0.037 0.000 1.363 167 I CB 0.038 38.018 38.000 -0.033 0.000 1.396 167 I HN 0.483 nan 8.210 nan 0.000 0.607 168 L N 2.160 123.359 121.223 -0.040 0.000 2.322 168 L HA 0.462 4.802 4.340 0.000 0.000 0.269 168 L C 1.424 178.277 176.870 -0.028 0.000 1.012 168 L CA -0.609 54.205 54.840 -0.043 0.000 0.815 168 L CB 1.766 43.787 42.059 -0.063 0.000 1.295 168 L HN 0.927 nan 8.230 nan 0.000 0.438 169 A N 2.211 125.014 122.820 -0.028 0.000 1.698 169 A HA -0.332 3.988 4.320 0.000 0.000 0.315 169 A C 1.071 178.653 177.584 -0.005 0.000 3.574 169 A CA 2.785 54.813 52.037 -0.016 0.000 0.952 169 A CB -1.180 17.809 19.000 -0.017 0.000 0.759 169 A HN 0.922 nan 8.150 nan 0.000 0.516 170 D N -1.804 118.604 120.400 0.014 0.000 2.463 170 D HA 0.382 5.022 4.640 0.000 0.000 0.224 170 D C 1.000 177.306 176.300 0.010 0.000 1.174 170 D CA 0.885 54.910 54.000 0.042 0.000 0.829 170 D CB -0.683 40.181 40.800 0.107 0.000 0.993 170 D HN 1.598 nan 8.370 nan 0.000 0.497 171 G N 0.725 109.506 108.800 -0.032 0.000 2.203 171 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 171 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 171 G C 0.597 175.399 174.900 -0.164 0.000 1.012 171 G CA 0.686 45.722 45.100 -0.107 0.000 0.749 171 G HN 0.501 nan 8.290 nan 0.000 0.512 172 H N -0.980 118.109 119.070 0.031 0.000 2.348 172 H HA 0.200 4.756 4.556 0.000 0.000 0.233 172 H C 1.679 177.053 175.328 0.076 0.000 0.889 172 H CA 0.758 56.861 56.048 0.093 0.000 1.034 172 H CB 0.653 30.509 29.762 0.156 0.000 1.393 172 H HN 0.480 nan 8.280 nan 0.000 0.422 173 R N 0.566 121.116 120.500 0.083 0.000 2.573 173 R HA 0.692 5.032 4.340 0.000 0.000 0.272 173 R C -0.501 175.742 176.300 -0.095 0.000 1.009 173 R CA -0.474 55.548 56.100 -0.130 0.000 1.059 173 R CB 1.905 32.018 30.300 -0.313 0.000 1.112 173 R HN 0.106 nan 8.270 nan 0.000 0.517 174 A N 1.605 124.349 122.820 -0.126 0.000 2.386 174 A HA 0.578 4.898 4.320 0.000 0.000 0.308 174 A C -1.457 176.058 177.584 -0.115 0.000 1.128 174 A CA -0.748 51.232 52.037 -0.095 0.000 0.789 174 A CB 1.438 20.398 19.000 -0.067 0.000 1.325 174 A HN 0.547 nan 8.150 nan 0.000 0.437 175 L N 1.936 123.107 121.223 -0.087 0.000 2.280 175 L HA 0.687 5.027 4.340 0.000 0.000 0.287 175 L C -0.746 176.086 176.870 -0.064 0.000 1.023 175 L CA -0.248 54.541 54.840 -0.084 0.000 0.819 175 L CB 1.111 43.126 42.059 -0.074 0.000 1.212 175 L HN 0.565 nan 8.230 nan 0.000 0.420 176 V N 3.456 123.332 119.914 -0.063 0.000 2.815 176 V HA 0.786 4.906 4.120 0.000 0.000 0.314 176 V C -0.046 176.024 176.094 -0.040 0.000 1.064 176 V CA -0.817 61.458 62.300 -0.043 0.000 0.952 176 V CB 1.547 33.349 31.823 -0.035 0.000 1.020 176 V HN 0.640 nan 8.190 nan 0.000 0.439 177 V N 0.169 120.066 119.914 -0.028 0.000 2.483 177 V HA 0.965 5.085 4.120 0.000 0.000 0.295 177 V C 0.651 176.735 176.094 -0.017 0.000 1.035 177 V CA 0.350 62.633 62.300 -0.028 0.000 0.896 177 V CB 0.678 32.487 31.823 -0.023 0.000 0.986 177 V HN 1.127 nan 8.190 nan 0.000 0.447 178 G N 2.459 111.242 108.800 -0.030 0.000 2.666 178 G HA2 0.284 4.244 3.960 0.000 0.000 0.207 178 G HA3 0.284 4.244 3.960 0.000 0.000 0.207 178 G C 0.573 175.480 174.900 0.011 0.000 1.481 178 G CA 0.562 45.654 45.100 -0.014 0.000 1.071 178 G HN 1.224 nan 8.290 nan 0.000 0.572 179 H N -1.437 117.635 119.070 0.003 0.000 2.476 179 H HA 0.578 5.134 4.556 0.000 0.000 0.292 179 H C 1.040 176.369 175.328 0.003 0.000 1.019 179 H CA 0.591 56.641 56.048 0.004 0.000 1.330 179 H CB -0.315 29.452 29.762 0.008 0.000 1.451 179 H HN 0.522 nan 8.280 nan 0.000 0.535 180 A N 0.712 123.229 122.820 -0.505 0.000 2.303 180 A HA 0.242 4.562 4.320 0.000 0.000 0.317 180 A C 0.086 177.573 177.584 -0.161 0.000 1.149 180 A CA -0.219 51.676 52.037 -0.237 0.000 0.822 180 A CB 0.455 19.267 19.000 -0.314 0.000 1.131 180 A HN 0.377 nan 8.150 nan 0.000 0.493 181 D N 0.659 121.013 120.400 -0.077 0.000 2.434 181 D HA -0.094 4.546 4.640 0.000 0.000 0.228 181 D C 0.685 176.947 176.300 -0.063 0.000 0.995 181 D CA 1.460 55.428 54.000 -0.054 0.000 0.976 181 D CB -0.228 40.552 40.800 -0.033 0.000 0.867 181 D HN 0.795 nan 8.370 nan 0.000 0.519 182 E N 0.626 120.771 120.200 -0.092 0.000 2.343 182 E HA 0.212 4.562 4.350 0.000 0.000 0.269 182 E C -0.485 176.075 176.600 -0.067 0.000 1.047 182 E CA -0.502 55.852 56.400 -0.078 0.000 0.874 182 E CB 0.786 30.433 29.700 -0.088 0.000 1.033 182 E HN 0.109 nan 8.360 nan 0.000 0.409 183 E N 3.017 123.182 120.200 -0.058 0.000 2.176 183 E HA 0.430 4.780 4.350 0.000 0.000 0.267 183 E C -0.668 175.894 176.600 -0.063 0.000 0.893 183 E CA -0.800 55.566 56.400 -0.056 0.000 0.761 183 E CB 1.840 31.510 29.700 -0.051 0.000 1.133 183 E HN 0.417 nan 8.360 nan 0.000 0.409 184 R N 1.196 121.655 120.500 -0.069 0.000 2.888 184 R HA 0.644 4.984 4.340 0.000 0.000 0.266 184 R C -1.065 175.170 176.300 -0.109 0.000 1.020 184 R CA -1.085 54.964 56.100 -0.085 0.000 0.963 184 R CB 2.155 32.409 30.300 -0.077 0.000 1.197 184 R HN 0.217 nan 8.270 nan 0.000 0.481 185 V N 2.548 122.373 119.914 -0.149 0.000 2.376 185 V HA 0.346 4.466 4.120 0.000 0.000 0.287 185 V C -0.619 175.302 176.094 -0.289 0.000 1.015 185 V CA -0.564 61.617 62.300 -0.200 0.000 0.834 185 V CB 1.775 33.473 31.823 -0.208 0.000 1.001 185 V HN 0.446 nan 8.190 nan 0.000 0.428 186 V N 3.314 123.060 119.914 -0.280 0.000 2.815 186 V HA 0.541 4.661 4.120 0.000 0.000 0.314 186 V C -0.601 175.262 176.094 -0.385 0.000 1.064 186 V CA -1.250 60.864 62.300 -0.310 0.000 0.952 186 V CB 1.900 33.615 31.823 -0.180 0.000 1.020 186 V HN 0.845 nan 8.190 nan 0.000 0.439 187 W N 2.127 123.120 121.300 -0.512 0.000 2.202 187 W HA 0.589 5.249 4.660 0.000 0.000 0.332 187 W C -0.059 176.236 176.519 -0.374 0.000 1.263 187 W CA -0.346 56.657 57.345 -0.570 0.000 1.223 187 W CB 0.329 29.070 29.460 -1.197 0.000 1.128 187 W HN 0.358 nan 8.180 nan 0.000 0.573 188 L N 3.052 124.353 121.223 0.129 0.000 2.357 188 L HA 0.633 4.973 4.340 0.000 0.000 0.273 188 L C 0.517 177.502 176.870 0.190 0.000 1.080 188 L CA -0.886 54.017 54.840 0.106 0.000 0.803 188 L CB 0.696 42.794 42.059 0.064 0.000 1.174 188 L HN 0.550 nan 8.230 nan 0.000 0.443 189 A N 1.268 124.115 122.820 0.045 0.000 2.312 189 A HA 0.328 4.648 4.320 0.000 0.000 0.328 189 A C 0.397 177.926 177.584 -0.092 0.000 1.158 189 A CA -0.544 51.468 52.037 -0.042 0.000 0.821 189 A CB 0.838 19.643 19.000 -0.325 0.000 1.170 189 A HN 0.864 nan 8.150 nan 0.000 0.490 190 D N 1.234 121.616 120.400 -0.031 0.000 2.303 190 D HA -0.175 4.465 4.640 0.000 0.000 0.190 190 D C -1.181 175.103 176.300 -0.026 0.000 1.011 190 D CA 2.711 56.718 54.000 0.013 0.000 0.860 190 D CB -0.984 39.857 40.800 0.068 0.000 0.961 190 D HN 0.459 nan 8.370 nan 0.000 0.453 191 P HA 0.041 nan 4.420 nan 0.000 0.269 191 P C 0.505 177.763 177.300 -0.071 0.000 1.376 191 P CA 0.568 63.638 63.100 -0.050 0.000 0.775 191 P CB -0.094 31.579 31.700 -0.045 0.000 1.345 192 L N -1.379 119.800 121.223 -0.074 0.000 2.575 192 L HA 0.162 4.502 4.340 0.000 0.000 0.228 192 L C 1.154 178.006 176.870 -0.030 0.000 1.075 192 L CA 0.470 55.279 54.840 -0.051 0.000 0.867 192 L CB -0.041 41.984 42.059 -0.056 0.000 1.097 192 L HN -0.049 nan 8.230 nan 0.000 0.485 193 I N -3.108 117.448 120.570 -0.024 0.000 3.491 193 I HA 0.514 4.684 4.170 0.000 0.000 0.332 193 I C 0.729 176.835 176.117 -0.018 0.000 1.565 193 I CA -0.985 60.300 61.300 -0.025 0.000 1.050 193 I CB -0.519 37.455 38.000 -0.043 0.000 1.348 193 I HN -0.118 nan 8.210 nan 0.000 0.506 194 A N 0.851 123.668 122.820 -0.005 0.000 2.433 194 A HA 0.261 4.581 4.320 0.000 0.000 0.250 194 A C 1.486 179.070 177.584 -0.001 0.000 1.113 194 A CA 0.218 52.258 52.037 0.006 0.000 0.794 194 A CB 0.308 19.318 19.000 0.017 0.000 1.067 194 A HN 0.406 nan 8.150 nan 0.000 0.510 195 E N 0.391 120.593 120.200 0.004 0.000 2.046 195 E HA -0.107 4.243 4.350 0.000 0.000 0.190 195 E C 0.037 176.637 176.600 -0.000 0.000 0.982 195 E CA 1.434 57.834 56.400 -0.000 0.000 0.800 195 E CB -0.319 29.383 29.700 0.004 0.000 0.756 195 E HN 0.779 nan 8.360 nan 0.000 0.449 196 D N 0.552 120.954 120.400 0.004 0.000 2.564 196 D HA 0.181 4.821 4.640 0.000 0.000 0.226 196 D C -0.335 175.967 176.300 0.004 0.000 1.149 196 D CA -0.063 53.940 54.000 0.004 0.000 0.994 196 D CB -0.378 40.426 40.800 0.006 0.000 1.029 196 D HN -0.047 nan 8.370 nan 0.000 0.517 197 L N 1.761 122.984 121.223 -0.000 0.000 2.343 197 L HA 0.384 4.724 4.340 0.000 0.000 0.278 197 L C -2.204 174.665 176.870 -0.002 0.000 0.996 197 L CA -2.063 52.776 54.840 -0.001 0.000 0.831 197 L CB 2.036 44.093 42.059 -0.004 0.000 1.232 197 L HN -0.043 nan 8.230 nan 0.000 0.413 198 P HA -0.065 nan 4.420 nan 0.000 0.263 198 P C 0.319 177.618 177.300 -0.003 0.000 1.175 198 P CA 0.089 63.189 63.100 -0.001 0.000 0.761 198 P CB 0.605 32.305 31.700 0.001 0.000 0.794 199 D N 2.093 122.491 120.400 -0.004 0.000 2.239 199 D HA -0.176 4.464 4.640 0.000 0.000 0.202 199 D C 1.580 177.877 176.300 -0.004 0.000 0.993 199 D CA 2.109 56.106 54.000 -0.005 0.000 0.874 199 D CB 0.088 40.885 40.800 -0.005 0.000 0.922 199 D HN 0.674 nan 8.370 nan 0.000 0.464 200 G N -0.613 108.185 108.800 -0.003 0.000 2.799 200 G HA2 -0.185 3.775 3.960 0.000 0.000 0.200 200 G HA3 -0.185 3.775 3.960 0.000 0.000 0.200 200 G C 0.121 175.020 174.900 -0.001 0.000 1.206 200 G CA -0.129 44.970 45.100 -0.002 0.000 0.827 200 G HN 0.326 nan 8.290 nan 0.000 0.511 201 L N 0.019 121.241 121.223 -0.002 0.000 0.585 201 L HA -0.109 4.231 4.340 0.000 0.000 0.356 201 L C -0.833 176.036 176.870 -0.002 0.000 1.005 201 L CA -0.131 54.708 54.840 -0.002 0.000 1.223 201 L CB -0.913 41.145 42.059 -0.001 0.000 0.030 201 L HN 0.458 nan 8.230 nan 0.000 0.093 202 P HA -0.089 nan 4.420 nan 0.000 0.216 202 P C 0.521 177.820 177.300 -0.002 0.000 1.153 202 P CA 1.870 64.969 63.100 -0.002 0.000 0.844 202 P CB 0.309 32.008 31.700 -0.002 0.000 0.787 203 E N -3.897 116.303 120.200 -0.001 0.000 4.037 203 E HA 0.027 4.377 4.350 0.000 0.000 0.328 203 E C 0.654 177.254 176.600 -0.000 0.000 0.587 203 E CA 0.436 56.836 56.400 -0.001 0.000 1.499 203 E CB -1.110 28.589 29.700 -0.001 0.000 2.189 203 E HN 0.132 nan 8.360 nan 0.000 0.342 204 A N 0.681 123.501 122.820 -0.001 0.000 2.235 204 A HA 0.169 4.489 4.320 0.000 0.000 0.208 204 A C 0.691 178.275 177.584 -0.000 0.000 1.172 204 A CA 0.393 52.430 52.037 -0.000 0.000 0.786 204 A CB 0.233 19.233 19.000 -0.001 0.000 0.804 204 A HN 0.132 nan 8.150 nan 0.000 0.479 205 L N -0.361 120.862 121.223 0.000 0.000 2.354 205 L HA 0.535 4.875 4.340 0.000 0.000 0.264 205 L C -1.728 175.142 176.870 0.001 0.000 1.008 205 L CA -0.579 54.261 54.840 0.000 0.000 0.819 205 L CB 1.919 43.978 42.059 0.001 0.000 1.339 205 L HN 0.062 nan 8.230 nan 0.000 0.420 206 N N 2.515 121.215 118.700 0.001 0.000 2.405 206 N HA 0.552 5.292 4.740 0.000 0.000 0.299 206 N C -1.481 174.030 175.510 0.002 0.000 1.075 206 N CA -0.085 52.966 53.050 0.001 0.000 0.884 206 N CB 1.473 39.960 38.487 0.001 0.000 1.194 206 N HN 0.506 nan 8.380 nan 0.000 0.491 207 D N 0.990 121.391 120.400 0.002 0.000 3.703 207 D HA -0.048 4.592 4.640 0.000 0.000 0.140 207 D C -1.242 175.059 176.300 0.003 0.000 1.008 207 D CA -0.284 53.718 54.000 0.002 0.000 1.610 207 D CB 0.024 40.825 40.800 0.003 0.000 4.109 207 D HN 0.432 nan 8.370 nan 0.000 0.782 208 D N 0.570 120.972 120.400 0.003 0.000 2.469 208 D HA 0.064 4.704 4.640 0.000 0.000 0.213 208 D C 1.769 178.072 176.300 0.004 0.000 1.135 208 D CA 0.796 54.798 54.000 0.003 0.000 0.834 208 D CB 0.610 41.412 40.800 0.003 0.000 1.009 208 D HN 0.421 nan 8.370 nan 0.000 0.507 209 T N -1.116 113.441 114.554 0.005 0.000 3.155 209 T HA -0.082 4.268 4.350 0.000 0.000 0.264 209 T C 0.750 175.454 174.700 0.008 0.000 1.160 209 T CA -0.124 61.980 62.100 0.007 0.000 1.075 209 T CB -0.435 68.437 68.868 0.007 0.000 0.921 209 T HN 0.162 nan 8.240 nan 0.000 0.533 210 R N 0.374 120.878 120.500 0.007 0.000 2.460 210 R HA 0.651 4.991 4.340 0.000 0.000 0.303 210 R C -3.039 173.266 176.300 0.007 0.000 0.968 210 R CA -2.343 53.762 56.100 0.008 0.000 0.889 210 R CB -0.204 30.100 30.300 0.007 0.000 1.123 210 R HN -0.054 nan 8.270 nan 0.000 0.455 211 P HA -0.167 nan 4.420 nan 0.000 0.262 211 P C -0.889 176.414 177.300 0.004 0.000 1.151 211 P CA 0.653 63.758 63.100 0.008 0.000 0.757 211 P CB 0.357 32.064 31.700 0.012 0.000 0.754 212 R N 0.970 121.471 120.500 0.001 0.000 2.781 212 R HA 0.551 4.891 4.340 0.000 0.000 0.268 212 R C -1.078 175.219 176.300 -0.005 0.000 1.047 212 R CA -1.174 54.925 56.100 -0.001 0.000 0.925 212 R CB 1.269 31.568 30.300 -0.001 0.000 1.246 212 R HN 0.093 nan 8.270 nan 0.000 0.456 213 K N 1.003 121.399 120.400 -0.007 0.000 2.144 213 K HA 0.322 4.642 4.320 0.000 0.000 0.270 213 K C -0.478 176.115 176.600 -0.012 0.000 1.005 213 K CA -0.619 55.661 56.287 -0.011 0.000 0.932 213 K CB 0.847 33.340 32.500 -0.012 0.000 1.021 213 K HN 0.428 nan 8.250 nan 0.000 0.462 214 L N 4.342 125.556 121.223 -0.015 0.000 2.361 214 L HA 0.206 4.546 4.340 0.000 0.000 0.278 214 L C 0.397 177.259 176.870 -0.014 0.000 1.113 214 L CA 0.071 54.903 54.840 -0.014 0.000 0.849 214 L CB 0.585 42.634 42.059 -0.017 0.000 1.155 214 L HN 0.497 nan 8.230 nan 0.000 0.452 215 R N 4.155 124.648 120.500 -0.011 0.000 2.474 215 R HA 0.415 4.755 4.340 0.000 0.000 0.295 215 R C -2.331 173.962 176.300 -0.011 0.000 0.980 215 R CA -1.602 54.491 56.100 -0.011 0.000 0.934 215 R CB 1.389 31.684 30.300 -0.008 0.000 1.101 215 R HN 0.325 nan 8.270 nan 0.000 0.469 216 P HA 0.103 nan 4.420 nan 0.000 0.269 216 P C 0.403 177.697 177.300 -0.009 0.000 1.215 216 P CA 0.374 63.467 63.100 -0.013 0.000 0.780 216 P CB 0.896 32.587 31.700 -0.014 0.000 0.898 217 G N 1.082 109.877 108.800 -0.008 0.000 2.349 217 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 217 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 217 G C -0.173 174.726 174.900 -0.002 0.000 1.044 217 G CA -0.240 44.857 45.100 -0.005 0.000 0.633 217 G HN 0.555 nan 8.290 nan 0.000 0.506 218 D N 1.917 122.315 120.400 -0.003 0.000 2.488 218 D HA 0.473 5.113 4.640 0.000 0.000 0.238 218 D C 0.541 176.843 176.300 0.004 0.000 1.138 218 D CA 0.770 54.770 54.000 0.001 0.000 0.873 218 D CB 0.930 41.730 40.800 -0.001 0.000 1.183 218 D HN 0.268 nan 8.370 nan 0.000 0.458 219 S N 1.970 117.675 115.700 0.008 0.000 2.448 219 S HA 0.409 4.879 4.470 0.000 0.000 0.279 219 S C 0.085 174.696 174.600 0.018 0.000 1.195 219 S CA -0.764 57.444 58.200 0.014 0.000 1.051 219 S CB -0.213 62.996 63.200 0.016 0.000 0.948 219 S HN 0.380 nan 8.310 nan 0.000 0.493 220 L N 1.595 122.830 121.223 0.021 0.000 2.279 220 L HA 0.837 5.177 4.340 0.000 0.000 0.262 220 L C -0.857 176.043 176.870 0.051 0.000 1.019 220 L CA -1.342 53.516 54.840 0.031 0.000 0.823 220 L CB 1.404 43.475 42.059 0.020 0.000 1.358 220 L HN 0.536 nan 8.230 nan 0.000 0.432 221 L N 2.611 123.883 121.223 0.082 0.000 2.313 221 L HA 0.851 5.191 4.340 0.000 0.000 0.283 221 L C -0.967 176.026 176.870 0.204 0.000 1.013 221 L CA -0.653 54.258 54.840 0.119 0.000 0.816 221 L CB 1.722 43.847 42.059 0.109 0.000 1.236 221 L HN 0.724 nan 8.230 nan 0.000 0.419 222 V N 3.256 123.284 119.914 0.190 0.000 3.078 222 V HA 0.586 4.706 4.120 0.000 0.000 0.311 222 V C -1.685 174.553 176.094 0.240 0.000 1.138 222 V CA -0.473 61.957 62.300 0.215 0.000 1.007 222 V CB 2.266 34.143 31.823 0.090 0.000 1.045 222 V HN 0.879 nan 8.190 nan 0.000 0.432 223 D N 2.610 123.182 120.400 0.285 0.000 2.517 223 D HA 0.258 4.898 4.640 0.000 0.000 0.301 223 D C 1.272 177.643 176.300 0.118 0.000 1.202 223 D CA 0.450 54.593 54.000 0.240 0.000 0.910 223 D CB 0.936 41.976 40.800 0.400 0.000 1.021 223 D HN 0.855 nan 8.370 nan 0.000 0.499 224 T N -0.352 114.246 114.554 0.074 0.000 2.802 224 T HA -0.225 4.125 4.350 0.000 0.000 0.269 224 T C 1.673 176.379 174.700 0.009 0.000 1.062 224 T CA 0.942 63.056 62.100 0.023 0.000 1.133 224 T CB 0.044 68.927 68.868 0.025 0.000 0.852 224 T HN 0.224 nan 8.240 nan 0.000 0.485 225 K N 0.653 121.078 120.400 0.042 0.000 2.439 225 K HA 0.275 4.595 4.320 0.000 0.000 0.197 225 K C 2.155 178.681 176.600 -0.124 0.000 1.041 225 K CA 0.615 56.944 56.287 0.069 0.000 0.970 225 K CB -0.103 32.503 32.500 0.176 0.000 0.773 225 K HN 0.512 nan 8.250 nan 0.000 0.479 226 A N -0.802 121.833 122.820 -0.308 0.000 2.050 226 A HA 0.357 4.677 4.320 0.000 0.000 0.214 226 A C 1.469 178.822 177.584 -0.385 0.000 1.577 226 A CA 0.914 52.406 52.037 -0.909 0.000 0.752 226 A CB 0.298 18.928 19.000 -0.617 0.000 1.220 226 A HN 0.287 nan 8.150 nan 0.000 0.543 227 G N -3.066 105.674 108.800 -0.100 0.000 4.362 227 G HA2 0.162 4.122 3.960 0.000 0.000 0.220 227 G HA3 0.162 4.122 3.960 0.000 0.000 0.220 227 G C -0.293 174.504 174.900 -0.172 0.000 0.795 227 G CA -0.253 44.794 45.100 -0.089 0.000 0.920 227 G HN 0.266 nan 8.290 nan 0.000 0.715 228 Y N 1.027 121.234 120.300 -0.154 0.000 2.534 228 Y HA 0.745 5.295 4.550 0.000 0.000 0.329 228 Y C 0.714 176.365 175.900 -0.416 0.000 1.154 228 Y CA -0.048 57.834 58.100 -0.364 0.000 1.192 228 Y CB 1.906 39.880 38.460 -0.810 0.000 1.275 228 Y HN 0.254 nan 8.280 nan 0.000 0.491 229 A N 0.667 123.361 122.820 -0.210 0.000 2.269 229 A HA 0.724 5.044 4.320 0.000 0.000 0.327 229 A C -0.945 176.445 177.584 -0.322 0.000 1.112 229 A CA -0.211 51.737 52.037 -0.148 0.000 0.865 229 A CB 0.423 19.393 19.000 -0.050 0.000 1.227 229 A HN 0.772 nan 8.150 nan 0.000 0.498 230 F N -1.121 118.811 119.950 -0.029 0.000 2.995 230 F HA 0.256 4.783 4.527 0.000 0.000 0.382 230 F C 0.334 176.017 175.800 -0.196 0.000 1.019 230 F CA 0.837 58.752 58.000 -0.143 0.000 1.078 230 F CB 0.734 39.701 39.000 -0.055 0.000 1.192 230 F HN 0.827 nan 8.300 nan 0.000 0.553 231 E N -0.287 119.957 120.200 0.074 0.000 2.377 231 E HA 0.278 4.628 4.350 0.000 0.000 0.277 231 E C -1.610 175.011 176.600 0.035 0.000 1.190 231 E CA -0.987 55.429 56.400 0.028 0.000 0.917 231 E CB 1.375 31.106 29.700 0.052 0.000 1.296 231 E HN 0.012 nan 8.360 nan 0.000 0.417 232 R N 1.332 121.844 120.500 0.021 0.000 2.919 232 R HA 0.644 4.984 4.340 0.000 0.000 0.260 232 R C -1.166 175.145 176.300 0.020 0.000 1.067 232 R CA -0.774 55.337 56.100 0.018 0.000 1.003 232 R CB 1.278 31.582 30.300 0.007 0.000 1.192 232 R HN 0.497 nan 8.270 nan 0.000 0.488 233 I N 3.232 123.812 120.570 0.017 0.000 2.447 233 I HA 0.313 4.483 4.170 0.000 0.000 0.287 233 I C -2.166 173.958 176.117 0.011 0.000 1.023 233 I CA -3.061 58.248 61.300 0.016 0.000 1.083 233 I CB 1.588 39.599 38.000 0.018 0.000 1.245 233 I HN 0.563 nan 8.210 nan 0.000 0.434 234 P HA -0.032 nan 4.420 nan 0.000 0.243 234 P C -0.140 177.165 177.300 0.007 0.000 1.134 234 P CA -0.018 63.086 63.100 0.008 0.000 1.109 234 P CB 0.010 31.714 31.700 0.008 0.000 1.140 235 L N 5.243 126.470 121.223 0.006 0.000 2.397 235 L HA 0.277 4.617 4.340 0.000 0.000 0.271 235 L C -0.785 176.087 176.870 0.004 0.000 1.148 235 L CA -0.057 54.786 54.840 0.006 0.000 0.825 235 L CB 1.189 43.252 42.059 0.006 0.000 1.117 235 L HN -0.012 nan 8.230 nan 0.000 0.456 236 V N 5.274 125.190 119.914 0.004 0.000 2.524 236 V HA 0.511 4.631 4.120 0.000 0.000 0.297 236 V C -1.977 174.118 176.094 0.003 0.000 1.035 236 V CA -0.874 61.428 62.300 0.003 0.000 0.867 236 V CB 1.229 33.053 31.823 0.003 0.000 1.004 236 V HN 0.867 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 0.002 0.000 0.800 237 P CB 0.000 31.701 31.700 0.002 0.000 0.726