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_C 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 0.000 174.589 174.600 -0.018 0.000 1.055 52 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 52 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 53 A N 1.576 124.389 122.820 -0.011 0.000 2.140 53 A HA 0.286 4.571 4.320 -0.059 0.000 0.209 53 A C 1.880 179.450 177.584 -0.024 0.000 1.181 53 A CA 0.426 52.439 52.037 -0.040 0.000 0.824 53 A CB -0.179 18.812 19.000 -0.014 0.000 0.879 53 A HN 0.204 nan 8.150 nan 0.000 0.480 54 R N 0.762 121.299 120.500 0.062 0.000 2.092 54 R HA -0.132 4.172 4.340 -0.059 0.000 0.231 54 R C 1.053 177.391 176.300 0.063 0.000 1.119 54 R CA 1.625 57.802 56.100 0.128 0.000 0.970 54 R CB -0.612 29.744 30.300 0.093 0.000 0.864 54 R HN 0.484 nan 8.270 nan 0.000 0.440 55 D N 0.488 120.898 120.400 0.017 0.000 2.149 55 D HA -0.208 4.396 4.640 -0.059 0.000 0.194 55 D C 1.734 178.022 176.300 -0.020 0.000 1.001 55 D CA 1.546 55.547 54.000 0.001 0.000 0.849 55 D CB -0.020 40.775 40.800 -0.009 0.000 0.939 55 D HN 0.237 nan 8.370 nan 0.000 0.449 56 I N 0.500 121.022 120.570 -0.079 0.000 3.251 56 I HA -0.121 4.014 4.170 -0.059 0.000 0.277 56 I C 2.037 178.062 176.117 -0.153 0.000 1.268 56 I CA 0.574 61.800 61.300 -0.125 0.000 1.449 56 I CB -0.112 37.791 38.000 -0.161 0.000 1.083 56 I HN 0.051 nan 8.210 nan 0.000 0.464 57 H N -0.247 118.823 119.070 -0.000 0.000 2.317 57 H HA -0.053 4.467 4.556 -0.059 0.000 0.304 57 H C 2.004 177.331 175.328 -0.000 0.000 1.067 57 H CA 1.233 57.281 56.048 -0.000 0.000 1.352 57 H CB -0.337 29.425 29.762 -0.000 0.000 1.398 57 H HN 0.343 nan 8.280 nan 0.000 0.510 58 Q N 0.735 120.613 119.800 0.131 0.000 2.028 58 Q HA -0.200 4.104 4.340 -0.059 0.000 0.213 58 Q C 2.461 178.487 176.000 0.044 0.000 1.017 58 Q CA 2.196 58.039 55.803 0.068 0.000 0.875 58 Q CB -0.184 28.581 28.738 0.046 0.000 0.962 58 Q HN 0.335 nan 8.270 nan 0.000 0.413 59 L N 0.035 121.274 121.223 0.026 0.000 1.956 59 L HA -0.233 4.072 4.340 -0.059 0.000 0.216 59 L C 2.337 179.218 176.870 0.018 0.000 1.073 59 L CA 1.737 56.585 54.840 0.013 0.000 0.762 59 L CB -0.664 41.395 42.059 -0.001 0.000 0.889 59 L HN 0.335 nan 8.230 nan 0.000 0.433 60 E N -0.452 119.758 120.200 0.018 0.000 2.448 60 E HA -0.219 4.095 4.350 -0.059 0.000 0.203 60 E C 1.721 178.343 176.600 0.038 0.000 1.046 60 E CA 0.815 57.230 56.400 0.024 0.000 0.871 60 E CB 0.002 29.718 29.700 0.028 0.000 0.790 60 E HN 0.515 nan 8.360 nan 0.000 0.545 61 A N -0.310 122.536 122.820 0.043 0.000 2.167 61 A HA 0.138 4.422 4.320 -0.059 0.000 0.208 61 A C 1.827 179.425 177.584 0.024 0.000 1.198 61 A CA -0.136 51.924 52.037 0.038 0.000 0.863 61 A CB 0.260 19.288 19.000 0.046 0.000 0.904 61 A HN -0.006 nan 8.150 nan 0.000 0.484 62 R N -0.015 120.498 120.500 0.021 0.000 2.055 62 R HA 0.081 4.386 4.340 -0.059 0.000 0.226 62 R C 1.775 178.081 176.300 0.011 0.000 1.135 62 R CA 1.266 57.374 56.100 0.014 0.000 0.959 62 R CB -0.295 30.012 30.300 0.012 0.000 0.854 62 R HN 0.512 nan 8.270 nan 0.000 0.431 63 I N 1.343 121.920 120.570 0.011 0.000 2.039 63 I HA -0.353 3.781 4.170 -0.059 0.000 0.233 63 I C 1.506 177.629 176.117 0.009 0.000 1.040 63 I CA 1.624 62.930 61.300 0.009 0.000 1.308 63 I CB -0.527 37.478 38.000 0.007 0.000 1.035 63 I HN 0.204 nan 8.210 nan 0.000 0.392 64 D N 0.150 120.557 120.400 0.012 0.000 2.362 64 D HA -0.184 4.421 4.640 -0.059 0.000 0.215 64 D C 2.110 178.415 176.300 0.009 0.000 0.978 64 D CA 1.426 55.433 54.000 0.012 0.000 0.921 64 D CB -0.152 40.658 40.800 0.016 0.000 0.895 64 D HN 0.274 nan 8.370 nan 0.000 0.494 65 S N -1.250 114.456 115.700 0.009 0.000 2.468 65 S HA 0.096 4.530 4.470 -0.059 0.000 0.226 65 S C 1.875 176.479 174.600 0.006 0.000 1.051 65 S CA -0.190 58.015 58.200 0.007 0.000 0.943 65 S CB 0.078 63.282 63.200 0.008 0.000 0.810 65 S HN 0.132 nan 8.310 nan 0.000 0.509 66 L N 1.576 122.802 121.223 0.006 0.000 2.007 66 L HA 0.132 4.437 4.340 -0.059 0.000 0.205 66 L C 2.943 179.815 176.870 0.004 0.000 1.073 66 L CA 1.216 56.059 54.840 0.004 0.000 0.744 66 L CB -0.791 41.270 42.059 0.004 0.000 0.898 66 L HN 0.407 nan 8.230 nan 0.000 0.435 67 A N -0.197 122.625 122.820 0.004 0.000 2.245 67 A HA -0.062 4.223 4.320 -0.059 0.000 0.217 67 A C 1.932 179.518 177.584 0.003 0.000 1.171 67 A CA 1.674 53.713 52.037 0.003 0.000 0.688 67 A CB -0.550 18.452 19.000 0.004 0.000 0.781 67 A HN 0.470 nan 8.150 nan 0.000 0.479 68 A N -1.729 121.093 122.820 0.004 0.000 2.508 68 A HA 0.358 4.643 4.320 -0.059 0.000 0.250 68 A C 1.759 179.344 177.584 0.003 0.000 1.208 68 A CA 0.426 52.465 52.037 0.003 0.000 0.960 68 A CB -0.048 18.954 19.000 0.003 0.000 1.099 68 A HN 0.430 nan 8.150 nan 0.000 0.542 69 R N 0.009 120.510 120.500 0.003 0.000 2.112 69 R HA 0.003 4.308 4.340 -0.059 0.000 0.216 69 R C 1.735 178.036 176.300 0.002 0.000 1.080 69 R CA 1.208 57.309 56.100 0.002 0.000 0.996 69 R CB -0.197 30.104 30.300 0.002 0.000 0.902 69 R HN 0.499 nan 8.270 nan 0.000 0.449 70 N N -0.340 118.361 118.700 0.002 0.000 2.272 70 N HA -0.133 4.572 4.740 -0.059 0.000 0.185 70 N C 1.329 176.840 175.510 0.001 0.000 1.014 70 N CA 1.457 54.508 53.050 0.002 0.000 0.870 70 N CB 0.050 38.538 38.487 0.002 0.000 0.975 70 N HN 0.025 nan 8.380 nan 0.000 0.433 71 S N -1.092 114.609 115.700 0.002 0.000 2.517 71 S HA 0.162 4.597 4.470 -0.059 0.000 0.214 71 S C 1.476 176.077 174.600 0.001 0.000 0.991 71 S CA -0.067 58.134 58.200 0.001 0.000 0.906 71 S CB -0.042 63.159 63.200 0.002 0.000 0.789 71 S HN 0.294 nan 8.310 nan 0.000 0.513 72 K N 0.551 120.952 120.400 0.001 0.000 2.243 72 K HA 0.182 4.466 4.320 -0.059 0.000 0.201 72 K C 1.642 178.243 176.600 0.001 0.000 1.051 72 K CA 0.521 56.808 56.287 0.001 0.000 0.970 72 K CB 0.013 32.514 32.500 0.001 0.000 0.755 72 K HN 0.340 nan 8.250 nan 0.000 0.465 73 L N 0.336 121.559 121.223 0.001 0.000 2.049 73 L HA -0.130 4.175 4.340 -0.059 0.000 0.203 73 L C 2.440 179.311 176.870 0.001 0.000 1.074 73 L CA 0.471 55.311 54.840 0.001 0.000 0.749 73 L CB -0.415 41.645 42.059 0.001 0.000 0.907 73 L HN 0.161 nan 8.230 nan 0.000 0.439 74 M N 0.092 119.693 119.600 0.001 0.000 2.186 74 M HA -0.366 4.078 4.480 -0.059 0.000 0.249 74 M C 2.203 178.503 176.300 0.000 0.000 1.081 74 M CA 1.967 57.267 55.300 0.001 0.000 1.072 74 M CB -0.975 31.625 32.600 0.001 0.000 1.318 74 M HN 0.343 nan 8.290 nan 0.000 0.405 75 E N -1.297 118.903 120.200 0.000 0.000 2.086 75 E HA -0.122 4.193 4.350 -0.059 0.000 0.190 75 E C 1.657 178.257 176.600 0.000 0.000 0.975 75 E CA 1.652 58.052 56.400 0.000 0.000 0.813 75 E CB 0.102 29.802 29.700 0.000 0.000 0.768 75 E HN 0.667 nan 8.360 nan 0.000 0.457 76 T N 0.402 114.956 114.554 0.000 0.000 2.951 76 T HA -0.082 4.233 4.350 -0.059 0.000 0.268 76 T C 1.908 176.608 174.700 0.000 0.000 1.073 76 T CA 0.340 62.440 62.100 0.000 0.000 1.134 76 T CB -0.086 68.782 68.868 0.000 0.000 0.884 76 T HN 0.092 nan 8.240 nan 0.000 0.479 77 L N 0.956 122.179 121.223 0.000 0.000 2.217 77 L HA 0.185 4.489 4.340 -0.059 0.000 0.211 77 L C 2.263 179.133 176.870 -0.000 0.000 1.107 77 L CA 1.629 56.469 54.840 0.000 0.000 0.783 77 L CB -0.816 41.243 42.059 0.000 0.000 0.919 77 L HN 0.303 nan 8.230 nan 0.000 0.442 78 K N -0.026 120.374 120.400 -0.000 0.000 2.001 78 K HA -0.208 4.077 4.320 -0.059 0.000 0.208 78 K C 1.849 178.449 176.600 -0.000 0.000 1.048 78 K CA 1.281 57.568 56.287 -0.000 0.000 0.932 78 K CB -0.082 32.418 32.500 -0.000 0.000 0.715 78 K HN 0.218 nan 8.250 nan 0.000 0.437 79 E N -0.193 120.007 120.200 -0.000 0.000 2.516 79 E HA -0.108 4.206 4.350 -0.059 0.000 0.199 79 E C 1.196 177.796 176.600 -0.000 0.000 1.069 79 E CA 0.498 56.898 56.400 -0.000 0.000 0.876 79 E CB 0.214 29.914 29.700 -0.000 0.000 0.843 79 E HN 0.413 nan 8.360 nan 0.000 0.530 80 A N 0.769 123.589 122.820 -0.000 0.000 1.871 80 A HA 0.010 4.294 4.320 -0.059 0.000 0.211 80 A C 2.131 179.715 177.584 -0.000 0.000 1.207 80 A CA 0.392 52.428 52.037 -0.000 0.000 0.620 80 A CB -0.184 18.816 19.000 -0.000 0.000 0.860 80 A HN 0.087 nan 8.150 nan 0.000 0.450 81 R N -0.298 120.202 120.500 -0.000 0.000 2.117 81 R HA -0.194 4.110 4.340 -0.059 0.000 0.243 81 R C 2.446 178.745 176.300 -0.001 0.000 1.143 81 R CA 1.700 57.800 56.100 -0.000 0.000 0.968 81 R CB -0.249 30.050 30.300 -0.000 0.000 0.863 81 R HN 0.773 nan 8.270 nan 0.000 0.444 82 Q N 0.388 120.188 119.800 -0.000 0.000 2.364 82 Q HA -0.167 4.137 4.340 -0.059 0.000 0.207 82 Q C 1.350 177.349 176.000 -0.001 0.000 0.970 82 Q CA 1.267 57.070 55.803 -0.001 0.000 0.888 82 Q CB 0.272 29.009 28.738 -0.001 0.000 0.951 82 Q HN 0.466 nan 8.270 nan 0.000 0.469 83 Q N -0.650 119.150 119.800 -0.000 0.000 2.396 83 Q HA 0.086 4.390 4.340 -0.059 0.000 0.220 83 Q C 1.806 177.806 176.000 -0.000 0.000 0.900 83 Q CA -0.049 55.753 55.803 -0.000 0.000 0.925 83 Q CB 0.441 29.178 28.738 -0.000 0.000 1.065 83 Q HN 0.296 nan 8.270 nan 0.000 0.535 84 L N 0.624 121.847 121.223 -0.000 0.000 2.341 84 L HA -0.020 4.284 4.340 -0.059 0.000 0.214 84 L C 1.513 178.383 176.870 -0.001 0.000 1.115 84 L CA 0.951 55.790 54.840 -0.000 0.000 0.820 84 L CB -0.072 41.986 42.059 -0.000 0.000 0.944 84 L HN 0.287 nan 8.230 nan 0.000 0.452 85 L N -0.435 120.788 121.223 -0.001 0.000 2.249 85 L HA 0.092 4.397 4.340 -0.059 0.000 0.207 85 L C 2.734 179.604 176.870 -0.001 0.000 1.090 85 L CA 1.330 56.170 54.840 -0.001 0.000 0.802 85 L CB -1.478 40.580 42.059 -0.001 0.000 0.947 85 L HN 0.175 nan 8.230 nan 0.000 0.453 86 A N -0.424 122.396 122.820 -0.001 0.000 1.969 86 A HA -0.157 4.127 4.320 -0.059 0.000 0.218 86 A C 2.193 179.777 177.584 -0.001 0.000 1.169 86 A CA 1.106 53.142 52.037 -0.001 0.000 0.635 86 A CB -0.448 18.552 19.000 -0.001 0.000 0.810 86 A HN 0.306 nan 8.150 nan 0.000 0.445 87 L N -0.549 120.674 121.223 -0.001 0.000 2.023 87 L HA -0.043 4.261 4.340 -0.059 0.000 0.205 87 L C 2.429 179.298 176.870 -0.000 0.000 1.073 87 L CA 1.905 56.745 54.840 -0.000 0.000 0.745 87 L CB -0.900 41.159 42.059 -0.000 0.000 0.900 87 L HN 0.444 nan 8.230 nan 0.000 0.435 88 R N 0.065 120.565 120.500 -0.001 0.000 2.127 88 R HA -0.220 4.084 4.340 -0.059 0.000 0.238 88 R C 2.212 178.511 176.300 -0.001 0.000 1.134 88 R CA 1.827 57.927 56.100 -0.001 0.000 0.975 88 R CB -0.070 30.229 30.300 -0.001 0.000 0.865 88 R HN 0.641 nan 8.270 nan 0.000 0.447 89 E N 0.552 120.751 120.200 -0.001 0.000 2.047 89 E HA -0.226 4.089 4.350 -0.059 0.000 0.191 89 E C 1.318 177.917 176.600 -0.001 0.000 0.987 89 E CA 1.250 57.649 56.400 -0.001 0.000 0.799 89 E CB -0.232 29.467 29.700 -0.002 0.000 0.752 89 E HN 0.435 nan 8.360 nan 0.000 0.449 90 E N 0.664 120.863 120.200 -0.001 0.000 2.065 90 E HA -0.199 4.116 4.350 -0.059 0.000 0.201 90 E C 2.353 178.953 176.600 -0.000 0.000 1.016 90 E CA 1.818 58.217 56.400 -0.000 0.000 0.818 90 E CB -0.135 29.565 29.700 0.000 0.000 0.749 90 E HN 0.165 nan 8.360 nan 0.000 0.453 91 V N 1.917 121.831 119.914 -0.000 0.000 2.407 91 V HA -0.220 3.865 4.120 -0.059 0.000 0.248 91 V C 1.765 177.859 176.094 -0.001 0.000 1.055 91 V CA 1.793 64.093 62.300 -0.000 0.000 1.049 91 V CB -0.396 31.427 31.823 -0.000 0.000 0.662 91 V HN 0.212 nan 8.190 nan 0.000 0.455 92 D N -0.411 119.988 120.400 -0.001 0.000 2.218 92 D HA -0.169 4.436 4.640 -0.059 0.000 0.204 92 D C 2.321 178.619 176.300 -0.002 0.000 0.976 92 D CA 1.015 55.014 54.000 -0.002 0.000 0.853 92 D CB -0.134 40.665 40.800 -0.002 0.000 0.939 92 D HN 0.323 nan 8.370 nan 0.000 0.481 93 R N 0.183 120.682 120.500 -0.002 0.000 2.115 93 R HA 0.030 4.334 4.340 -0.059 0.000 0.230 93 R C 2.277 178.576 176.300 -0.001 0.000 1.111 93 R CA 0.445 56.544 56.100 -0.002 0.000 0.976 93 R CB -0.045 30.253 30.300 -0.002 0.000 0.870 93 R HN 0.163 nan 8.270 nan 0.000 0.445 94 L N -0.785 120.438 121.223 -0.000 0.000 2.376 94 L HA 0.019 4.324 4.340 -0.059 0.000 0.219 94 L C 2.254 179.124 176.870 0.000 0.000 1.133 94 L CA 0.815 55.656 54.840 0.001 0.000 0.816 94 L CB -0.447 41.613 42.059 0.001 0.000 0.933 94 L HN 0.406 nan 8.230 nan 0.000 0.449 95 G N 0.323 109.122 108.800 -0.001 0.000 2.404 95 G HA2 -0.219 3.706 3.960 -0.059 0.000 0.215 95 G HA3 -0.219 3.706 3.960 -0.059 0.000 0.215 95 G C 0.813 175.711 174.900 -0.003 0.000 1.174 95 G CA -0.088 45.011 45.100 -0.002 0.000 0.780 95 G HN 0.541 nan 8.290 nan 0.000 0.537 96 Q N 2.133 121.930 119.800 -0.004 0.000 2.255 96 Q HA 0.251 4.556 4.340 -0.059 0.000 0.280 96 Q C -2.304 173.692 176.000 -0.006 0.000 1.068 96 Q CA -1.566 54.233 55.803 -0.006 0.000 0.911 96 Q CB 0.390 29.123 28.738 -0.008 0.000 1.157 96 Q HN 0.145 nan 8.270 nan 0.000 0.380 97 P HA 0.076 nan 4.420 nan 0.000 0.268 97 P C -2.160 175.135 177.300 -0.008 0.000 1.208 97 P CA -0.716 62.381 63.100 -0.006 0.000 0.777 97 P CB -0.183 31.513 31.700 -0.007 0.000 0.875 98 P HA 0.183 nan 4.420 nan 0.000 0.307 98 P C -0.627 176.665 177.300 -0.012 0.000 1.306 98 P CA -0.274 62.826 63.100 -0.000 0.000 0.742 98 P CB 0.570 32.278 31.700 0.013 0.000 1.349 99 S N -1.600 114.094 115.700 -0.010 0.000 2.521 99 S HA 0.596 5.031 4.470 -0.059 0.000 0.295 99 S C 0.075 174.662 174.600 -0.022 0.000 1.098 99 S CA -0.561 57.606 58.200 -0.055 0.000 0.999 99 S CB 1.476 64.597 63.200 -0.131 0.000 1.034 99 S HN 0.712 nan 8.310 nan 0.000 0.483 100 G N 1.212 109.991 108.800 -0.035 0.000 2.476 100 G HA2 0.558 4.483 3.960 -0.059 0.000 0.269 100 G HA3 0.558 4.483 3.960 -0.059 0.000 0.269 100 G C -1.385 173.502 174.900 -0.022 0.000 1.195 100 G CA -0.118 44.996 45.100 0.024 0.000 0.843 100 G HN 0.574 nan 8.290 nan 0.000 0.545 101 Y N -0.673 119.636 120.300 0.015 0.000 2.562 101 Y HA 0.678 5.192 4.550 -0.060 0.000 0.343 101 Y C 0.715 176.641 175.900 0.045 0.000 1.025 101 Y CA -0.077 58.036 58.100 0.022 0.000 1.082 101 Y CB 2.960 41.430 38.460 0.017 0.000 1.264 101 Y HN 0.899 nan 8.280 nan 0.000 0.478 102 G N 0.100 109.040 108.800 0.233 0.000 2.576 102 G HA2 0.513 4.437 3.960 -0.059 0.000 0.290 102 G HA3 0.513 4.437 3.960 -0.059 0.000 0.290 102 G C -2.065 172.952 174.900 0.194 0.000 1.442 102 G CA -0.781 44.443 45.100 0.206 0.000 0.792 102 G HN 0.461 nan 8.290 nan 0.000 0.491 103 V N 0.189 120.240 119.914 0.228 0.000 2.863 103 V HA 0.566 4.651 4.120 -0.059 0.000 0.307 103 V C 0.019 176.159 176.094 0.077 0.000 1.061 103 V CA -0.747 61.649 62.300 0.159 0.000 1.024 103 V CB 1.624 33.551 31.823 0.174 0.000 1.049 103 V HN 0.691 nan 8.190 nan 0.000 0.471 104 L N 2.843 124.030 121.223 -0.060 0.000 2.257 104 L HA 0.411 4.716 4.340 -0.059 0.000 0.290 104 L C 0.345 177.069 176.870 -0.244 0.000 1.044 104 L CA 0.416 55.189 54.840 -0.111 0.000 0.810 104 L CB 0.834 42.838 42.059 -0.091 0.000 1.193 104 L HN 0.540 nan 8.230 nan 0.000 0.425 105 L N 4.890 126.050 121.223 -0.104 0.000 2.357 105 L HA 0.623 4.927 4.340 -0.059 0.000 0.211 105 L C 0.410 177.167 176.870 -0.188 0.000 1.075 105 L CA 0.926 55.738 54.840 -0.047 0.000 0.830 105 L CB -0.016 42.106 42.059 0.105 0.000 0.996 105 L HN 0.787 nan 8.230 nan 0.000 0.467 106 A N -1.851 120.826 122.820 -0.239 0.000 2.583 106 A HA 0.525 4.810 4.320 -0.059 0.000 0.298 106 A C -0.426 176.955 177.584 -0.340 0.000 1.055 106 A CA -0.465 51.378 52.037 -0.324 0.000 0.714 106 A CB 0.115 18.861 19.000 -0.424 0.000 1.277 106 A HN -0.001 nan 8.150 nan 0.000 0.406 107 T N 0.856 115.267 114.554 -0.238 0.000 2.919 107 T HA 0.552 4.866 4.350 -0.059 0.000 0.302 107 T C -0.151 174.449 174.700 -0.166 0.000 1.031 107 T CA -0.004 61.998 62.100 -0.164 0.000 1.127 107 T CB 0.359 69.184 68.868 -0.071 0.000 0.952 107 T HN 0.564 nan 8.240 nan 0.000 0.540 108 H N 1.635 120.686 119.070 -0.031 0.000 2.495 108 H HA 0.260 4.781 4.556 -0.058 0.000 0.348 108 H C 0.519 175.837 175.328 -0.017 0.000 1.113 108 H CA -1.332 54.702 56.048 -0.024 0.000 1.195 108 H CB 1.645 31.396 29.762 -0.017 0.000 1.521 108 H HN 0.790 nan 8.280 nan 0.000 0.509 109 D N 0.453 120.928 120.400 0.124 0.000 2.371 109 D HA -0.098 4.506 4.640 -0.059 0.000 0.234 109 D C 0.421 176.739 176.300 0.030 0.000 1.049 109 D CA 0.201 54.233 54.000 0.053 0.000 0.907 109 D CB 0.439 41.258 40.800 0.031 0.000 0.891 109 D HN 0.405 nan 8.370 nan 0.000 0.531 110 D N 0.511 120.936 120.400 0.041 0.000 2.342 110 D HA -0.005 4.600 4.640 -0.059 0.000 0.284 110 D C -0.087 176.238 176.300 0.040 0.000 1.198 110 D CA -0.291 53.721 54.000 0.019 0.000 1.061 110 D CB 0.848 41.646 40.800 -0.003 0.000 1.130 110 D HN -0.155 nan 8.370 nan 0.000 0.541 111 D N -1.141 119.280 120.400 0.036 0.000 2.369 111 D HA 0.070 4.675 4.640 -0.059 0.000 0.211 111 D C -0.210 176.116 176.300 0.044 0.000 1.077 111 D CA 0.071 54.090 54.000 0.032 0.000 0.842 111 D CB 0.341 41.152 40.800 0.017 0.000 0.947 111 D HN 0.223 nan 8.370 nan 0.000 0.509 112 T N -1.808 112.794 114.554 0.081 0.000 2.943 112 T HA 0.630 4.944 4.350 -0.059 0.000 0.284 112 T C 0.085 174.833 174.700 0.080 0.000 1.015 112 T CA -0.764 61.391 62.100 0.092 0.000 1.042 112 T CB 1.832 70.778 68.868 0.131 0.000 1.055 112 T HN -0.134 nan 8.240 nan 0.000 0.500 113 V N -0.672 119.261 119.914 0.031 0.000 2.823 113 V HA 0.608 4.693 4.120 -0.059 0.000 0.312 113 V C -0.960 175.112 176.094 -0.036 0.000 1.072 113 V CA -1.160 61.111 62.300 -0.048 0.000 0.937 113 V CB 1.803 33.597 31.823 -0.050 0.000 1.013 113 V HN 0.854 nan 8.190 nan 0.000 0.430 114 D N 2.442 122.772 120.400 -0.116 0.000 2.441 114 D HA 0.547 5.151 4.640 -0.059 0.000 0.221 114 D C 0.138 176.438 176.300 0.001 0.000 1.156 114 D CA 0.221 54.196 54.000 -0.043 0.000 0.896 114 D CB 1.099 41.837 40.800 -0.103 0.000 1.028 114 D HN 0.669 nan 8.370 nan 0.000 0.509 115 V N 0.306 120.247 119.914 0.045 0.000 3.345 115 V HA 0.607 4.691 4.120 -0.059 0.000 0.308 115 V C -0.313 175.893 176.094 0.188 0.000 1.168 115 V CA -1.108 61.247 62.300 0.092 0.000 1.024 115 V CB 1.444 33.307 31.823 0.067 0.000 1.211 115 V HN 0.260 nan 8.190 nan 0.000 0.461 116 F N -0.063 119.920 119.950 0.055 0.000 2.612 116 F HA 0.606 5.099 4.527 -0.057 0.000 0.332 116 F C 0.322 176.169 175.800 0.078 0.000 1.167 116 F CA 0.183 58.232 58.000 0.081 0.000 0.970 116 F CB 1.895 40.967 39.000 0.120 0.000 1.234 116 F HN 0.787 nan 8.300 nan 0.000 0.453 117 T N 1.180 115.673 114.554 -0.102 0.000 2.709 117 T HA 0.208 4.522 4.350 -0.059 0.000 0.174 117 T C 0.370 175.057 174.700 -0.022 0.000 0.774 117 T CA 0.136 62.239 62.100 0.004 0.000 1.309 117 T CB 0.036 68.903 68.868 -0.002 0.000 2.586 117 T HN 0.298 nan 8.240 nan 0.000 0.401 118 S N 1.061 116.729 115.700 -0.055 0.000 4.069 118 S HA 0.456 4.890 4.470 -0.059 0.000 0.192 118 S C 1.231 175.787 174.600 -0.073 0.000 1.441 118 S CA 0.236 58.420 58.200 -0.026 0.000 0.994 118 S CB -0.586 62.602 63.200 -0.019 0.000 1.456 118 S HN 1.086 nan 8.310 nan 0.000 0.458 119 G N 2.482 111.226 108.800 -0.093 0.000 2.363 119 G HA2 -0.321 3.604 3.960 -0.059 0.000 0.238 119 G HA3 -0.321 3.604 3.960 -0.059 0.000 0.238 119 G C 0.318 174.958 174.900 -0.434 0.000 1.062 119 G CA 0.244 45.270 45.100 -0.123 0.000 0.629 119 G HN 0.665 nan 8.290 nan 0.000 0.514 120 R N -0.018 120.190 120.500 -0.486 0.000 2.730 120 R HA 0.805 5.110 4.340 -0.059 0.000 0.228 120 R C -0.037 175.824 176.300 -0.731 0.000 1.312 120 R CA -0.591 55.206 56.100 -0.506 0.000 1.093 120 R CB 0.708 30.884 30.300 -0.207 0.000 1.583 120 R HN 0.162 nan 8.270 nan 0.000 0.535 121 K N 1.404 121.623 120.400 -0.302 0.000 2.473 121 K HA 0.305 4.589 4.320 -0.059 0.000 0.246 121 K C -0.998 175.588 176.600 -0.024 0.000 1.011 121 K CA -0.341 55.893 56.287 -0.088 0.000 0.984 121 K CB 0.624 33.200 32.500 0.127 0.000 1.250 121 K HN 0.597 nan 8.250 nan 0.000 0.454 122 M N 1.182 120.766 119.600 -0.027 0.000 2.724 122 M HA 0.545 4.990 4.480 -0.059 0.000 0.310 122 M C -0.494 175.824 176.300 0.031 0.000 1.217 122 M CA -1.113 54.189 55.300 0.003 0.000 0.894 122 M CB 2.034 34.623 32.600 -0.018 0.000 1.719 122 M HN 0.167 nan 8.290 nan 0.000 0.479 123 R N 2.287 122.811 120.500 0.040 0.000 2.343 123 R HA 0.820 5.125 4.340 -0.059 0.000 0.320 123 R C -1.631 174.693 176.300 0.041 0.000 0.956 123 R CA -0.487 55.647 56.100 0.058 0.000 0.836 123 R CB 1.065 31.421 30.300 0.095 0.000 1.151 123 R HN 0.871 nan 8.270 nan 0.000 0.450 124 L N -0.228 121.015 121.223 0.034 0.000 2.479 124 L HA 0.673 4.977 4.340 -0.059 0.000 0.255 124 L C -0.363 176.518 176.870 0.019 0.000 1.026 124 L CA -1.134 53.718 54.840 0.020 0.000 0.842 124 L CB 2.092 44.155 42.059 0.008 0.000 1.444 124 L HN 0.462 nan 8.230 nan 0.000 0.409 125 T N -1.827 112.734 114.554 0.011 0.000 2.849 125 T HA 0.531 4.846 4.350 -0.059 0.000 0.284 125 T C 0.025 174.724 174.700 -0.001 0.000 1.004 125 T CA -0.483 61.622 62.100 0.008 0.000 1.021 125 T CB 1.208 70.079 68.868 0.005 0.000 1.013 125 T HN 0.679 nan 8.240 nan 0.000 0.527 126 C N 1.130 120.430 119.300 -0.001 0.000 2.397 126 C HA 0.710 5.134 4.460 -0.059 0.000 0.343 126 C C 1.018 176.002 174.990 -0.011 0.000 1.188 126 C CA -0.711 58.302 59.018 -0.009 0.000 1.992 126 C CB 1.347 29.083 27.740 -0.008 0.000 2.358 126 C HN 0.996 nan 8.230 nan 0.000 0.518 127 S N 1.796 117.486 115.700 -0.016 0.000 2.505 127 S HA 0.231 4.665 4.470 -0.059 0.000 0.276 127 S C -2.148 172.443 174.600 -0.014 0.000 1.274 127 S CA -0.760 57.430 58.200 -0.016 0.000 1.053 127 S CB 0.335 63.522 63.200 -0.022 0.000 0.919 127 S HN 0.540 nan 8.310 nan 0.000 0.490 128 P HA 0.063 nan 4.420 nan 0.000 0.272 128 P C -0.106 177.188 177.300 -0.010 0.000 1.542 128 P CA 0.464 63.559 63.100 -0.009 0.000 0.846 128 P CB -0.499 31.197 31.700 -0.007 0.000 1.782 129 N N -0.781 117.912 118.700 -0.013 0.000 1.958 129 N HA 0.013 4.718 4.740 -0.059 0.000 0.223 129 N C -0.253 175.248 175.510 -0.015 0.000 1.395 129 N CA -0.181 52.861 53.050 -0.013 0.000 0.737 129 N CB -0.543 37.935 38.487 -0.014 0.000 1.155 129 N HN 0.068 nan 8.380 nan 0.000 0.529 130 I N -2.267 118.293 120.570 -0.016 0.000 2.750 130 I HA 0.517 4.652 4.170 -0.059 0.000 0.308 130 I C 0.050 176.158 176.117 -0.014 0.000 1.016 130 I CA -0.850 60.439 61.300 -0.018 0.000 1.098 130 I CB 0.912 38.898 38.000 -0.023 0.000 1.279 130 I HN -0.222 nan 8.210 nan 0.000 0.454 131 D N 3.583 123.975 120.400 -0.014 0.000 2.540 131 D HA 0.187 4.792 4.640 -0.059 0.000 0.237 131 D C 1.485 177.781 176.300 -0.008 0.000 1.181 131 D CA 1.060 55.053 54.000 -0.010 0.000 1.119 131 D CB 0.402 41.196 40.800 -0.010 0.000 1.119 131 D HN 0.838 nan 8.370 nan 0.000 0.498 132 A N 3.469 126.286 122.820 -0.006 0.000 1.556 132 A HA -0.344 3.940 4.320 -0.059 0.000 0.339 132 A C 1.589 179.172 177.584 -0.001 0.000 4.142 132 A CA 2.978 55.014 52.037 -0.002 0.000 0.907 132 A CB -0.663 18.338 19.000 0.001 0.000 0.732 132 A HN 0.839 nan 8.150 nan 0.000 0.579 133 A N -2.942 119.877 122.820 -0.002 0.000 2.574 133 A HA 0.502 4.787 4.320 -0.059 0.000 0.246 133 A C 0.938 178.521 177.584 -0.001 0.000 1.025 133 A CA 1.261 53.296 52.037 -0.003 0.000 1.043 133 A CB -0.530 18.472 19.000 0.003 0.000 1.177 133 A HN 1.694 nan 8.150 nan 0.000 0.526 134 S N 1.070 116.770 115.700 -0.001 0.000 2.618 134 S HA 0.443 4.877 4.470 -0.059 0.000 0.242 134 S C 0.472 175.072 174.600 -0.000 0.000 0.972 134 S CA -0.368 57.833 58.200 0.002 0.000 1.004 134 S CB -1.112 62.089 63.200 0.002 0.000 0.778 134 S HN 0.782 nan 8.310 nan 0.000 0.459 135 L N -1.052 120.168 121.223 -0.004 0.000 2.325 135 L HA 0.773 5.077 4.340 -0.059 0.000 0.279 135 L C -0.725 176.151 176.870 0.010 0.000 1.054 135 L CA -1.089 53.748 54.840 -0.004 0.000 0.804 135 L CB 0.773 42.823 42.059 -0.016 0.000 1.200 135 L HN -0.154 nan 8.230 nan 0.000 0.436 136 K N 1.823 122.247 120.400 0.041 0.000 2.110 136 K HA 0.336 4.620 4.320 -0.059 0.000 0.263 136 K C -0.530 176.110 176.600 0.067 0.000 0.975 136 K CA -0.596 55.738 56.287 0.079 0.000 0.895 136 K CB 1.175 33.769 32.500 0.156 0.000 1.060 136 K HN 0.427 nan 8.250 nan 0.000 0.448 137 K N 1.514 121.929 120.400 0.025 0.000 2.405 137 K HA 0.019 4.304 4.320 -0.059 0.000 0.276 137 K C 0.240 176.729 176.600 -0.185 0.000 1.099 137 K CA 0.948 57.206 56.287 -0.049 0.000 1.120 137 K CB -0.317 32.197 32.500 0.024 0.000 0.877 137 K HN 0.895 nan 8.250 nan 0.000 0.472 138 G N 2.746 111.279 108.800 -0.445 0.000 2.467 138 G HA2 -0.221 3.704 3.960 -0.059 0.000 0.242 138 G HA3 -0.221 3.704 3.960 -0.059 0.000 0.242 138 G C -0.391 174.501 174.900 -0.014 0.000 1.127 138 G CA -0.048 44.563 45.100 -0.815 0.000 0.924 138 G HN 0.669 nan 8.290 nan 0.000 0.499 139 Q N -0.699 119.216 119.800 0.192 0.000 2.387 139 Q HA 0.718 5.023 4.340 -0.059 0.000 0.273 139 Q C -0.276 175.840 176.000 0.194 0.000 1.089 139 Q CA -0.690 55.371 55.803 0.429 0.000 0.824 139 Q CB 1.517 30.357 28.738 0.170 0.000 1.367 139 Q HN 0.177 nan 8.270 nan 0.000 0.443 140 T N 2.119 116.778 114.554 0.175 0.000 2.848 140 T HA 0.281 4.595 4.350 -0.059 0.000 0.283 140 T C 0.482 175.269 174.700 0.145 0.000 0.919 140 T CA -0.416 61.774 62.100 0.150 0.000 1.071 140 T CB -0.366 68.566 68.868 0.106 0.000 0.912 140 T HN 0.501 nan 8.240 nan 0.000 0.570 141 V N 2.210 122.195 119.914 0.119 0.000 3.134 141 V HA 0.674 4.758 4.120 -0.059 0.000 0.313 141 V C 0.155 176.261 176.094 0.021 0.000 1.069 141 V CA -1.279 61.055 62.300 0.057 0.000 1.048 141 V CB 1.502 33.330 31.823 0.009 0.000 1.119 141 V HN 0.759 nan 8.190 nan 0.000 0.461 142 R N 1.191 121.596 120.500 -0.158 0.000 2.787 142 R HA 0.855 5.160 4.340 -0.059 0.000 0.271 142 R C -1.631 174.519 176.300 -0.251 0.000 0.993 142 R CA -0.817 55.011 56.100 -0.453 0.000 0.993 142 R CB 1.633 31.581 30.300 -0.586 0.000 1.155 142 R HN 0.865 nan 8.270 nan 0.000 0.486 143 L N 2.646 123.723 121.223 -0.243 0.000 2.472 143 L HA 0.388 4.693 4.340 -0.059 0.000 0.260 143 L C -0.434 176.370 176.870 -0.111 0.000 0.963 143 L CA -1.035 53.730 54.840 -0.125 0.000 0.829 143 L CB 2.027 44.045 42.059 -0.069 0.000 1.348 143 L HN 0.808 nan 8.230 nan 0.000 0.408 144 N N 0.308 118.962 118.700 -0.077 0.000 2.452 144 N HA 0.095 4.800 4.740 -0.059 0.000 0.296 144 N C 0.625 176.110 175.510 -0.040 0.000 1.304 144 N CA -0.190 52.824 53.050 -0.061 0.000 0.956 144 N CB 0.239 38.696 38.487 -0.049 0.000 1.106 144 N HN 0.698 nan 8.380 nan 0.000 0.555 145 E N -1.305 118.877 120.200 -0.030 0.000 2.072 145 E HA -0.008 4.307 4.350 -0.059 0.000 0.190 145 E C 1.088 177.677 176.600 -0.017 0.000 0.982 145 E CA 0.934 57.322 56.400 -0.020 0.000 0.803 145 E CB -0.267 29.424 29.700 -0.015 0.000 0.755 145 E HN 0.667 nan 8.360 nan 0.000 0.453 146 A N 0.404 123.213 122.820 -0.018 0.000 2.302 146 A HA 0.191 4.475 4.320 -0.059 0.000 0.219 146 A C 0.235 177.810 177.584 -0.015 0.000 1.243 146 A CA -0.117 51.912 52.037 -0.014 0.000 0.856 146 A CB -0.478 18.514 19.000 -0.013 0.000 0.893 146 A HN 0.362 nan 8.150 nan 0.000 0.491 147 L N -0.651 120.561 121.223 -0.020 0.000 3.291 147 L HA -0.154 4.151 4.340 -0.059 0.000 0.659 147 L C -0.514 176.345 176.870 -0.019 0.000 1.042 147 L CA 0.736 55.564 54.840 -0.020 0.000 1.256 147 L CB -2.109 39.941 42.059 -0.015 0.000 1.596 147 L HN 0.216 nan 8.230 nan 0.000 0.819 148 T N 1.198 115.736 114.554 -0.026 0.000 3.578 148 T HA 0.438 4.752 4.350 -0.059 0.000 0.329 148 T C 0.154 174.834 174.700 -0.034 0.000 0.913 148 T CA -0.575 61.510 62.100 -0.024 0.000 1.029 148 T CB 1.438 70.293 68.868 -0.021 0.000 1.045 148 T HN 0.213 nan 8.240 nan 0.000 0.460 149 V N 3.155 123.050 119.914 -0.032 0.000 3.178 149 V HA 0.264 4.348 4.120 -0.059 0.000 0.306 149 V C 1.204 177.269 176.094 -0.049 0.000 1.107 149 V CA 0.073 62.347 62.300 -0.043 0.000 1.195 149 V CB 0.939 32.742 31.823 -0.032 0.000 0.993 149 V HN 0.845 nan 8.190 nan 0.000 0.493 150 V N -0.743 119.132 119.914 -0.066 0.000 3.426 150 V HA 0.619 4.704 4.120 -0.059 0.000 0.461 150 V C -0.432 175.622 176.094 -0.066 0.000 1.576 150 V CA -0.212 62.051 62.300 -0.062 0.000 1.732 150 V CB -0.540 31.241 31.823 -0.069 0.000 1.199 150 V HN 0.973 nan 8.190 nan 0.000 0.603 151 E N -0.156 120.007 120.200 -0.062 0.000 2.374 151 E HA 0.664 4.978 4.350 -0.059 0.000 0.281 151 E C -0.803 175.771 176.600 -0.042 0.000 1.170 151 E CA -0.029 56.339 56.400 -0.053 0.000 0.919 151 E CB 1.716 31.378 29.700 -0.065 0.000 1.218 151 E HN 0.612 nan 8.360 nan 0.000 0.425 152 A N 0.682 123.479 122.820 -0.039 0.000 2.247 152 A HA 0.986 5.271 4.320 -0.059 0.000 0.313 152 A C 0.210 177.771 177.584 -0.038 0.000 1.109 152 A CA 0.447 52.457 52.037 -0.045 0.000 0.890 152 A CB 1.244 20.207 19.000 -0.062 0.000 1.239 152 A HN 0.603 nan 8.150 nan 0.000 0.506 153 G N -1.998 106.760 108.800 -0.070 0.000 2.731 153 G HA2 0.537 4.462 3.960 -0.059 0.000 0.309 153 G HA3 0.537 4.462 3.960 -0.059 0.000 0.309 153 G C -0.227 174.560 174.900 -0.188 0.000 1.273 153 G CA 0.373 45.437 45.100 -0.059 0.000 0.798 153 G HN 0.829 nan 8.290 nan 0.000 0.509 154 T N -0.341 114.120 114.554 -0.155 0.000 3.225 154 T HA 0.536 4.851 4.350 -0.059 0.000 0.347 154 T C -0.940 173.591 174.700 -0.282 0.000 1.254 154 T CA 0.178 62.138 62.100 -0.234 0.000 0.950 154 T CB 0.284 69.097 68.868 -0.093 0.000 1.873 154 T HN 0.137 nan 8.240 nan 0.000 0.563 155 F N 1.282 121.234 119.950 0.003 0.000 2.403 155 F HA 0.433 4.926 4.527 -0.057 0.000 0.355 155 F C 0.281 175.994 175.800 -0.146 0.000 1.119 155 F CA -1.901 56.106 58.000 0.011 0.000 1.007 155 F CB 0.850 39.916 39.000 0.110 0.000 1.194 155 F HN 0.445 nan 8.300 nan 0.000 0.443 156 E N 2.178 122.301 120.200 -0.129 0.000 3.197 156 E HA 0.108 4.423 4.350 -0.059 0.000 0.251 156 E C 0.344 176.718 176.600 -0.376 0.000 0.912 156 E CA 0.670 56.816 56.400 -0.423 0.000 0.960 156 E CB 0.428 29.631 29.700 -0.828 0.000 0.897 156 E HN 0.652 nan 8.360 nan 0.000 0.550 157 A N 3.670 126.375 122.820 -0.191 0.000 2.508 157 A HA 0.322 4.606 4.320 -0.059 0.000 0.257 157 A C -0.547 176.991 177.584 -0.076 0.000 1.226 157 A CA 0.190 52.174 52.037 -0.088 0.000 0.947 157 A CB 0.298 19.278 19.000 -0.034 0.000 1.079 157 A HN 0.369 nan 8.150 nan 0.000 0.531 158 V N -3.614 116.234 119.914 -0.109 0.000 2.808 158 V HA 0.976 5.060 4.120 -0.059 0.000 0.308 158 V C 0.102 176.155 176.094 -0.069 0.000 1.099 158 V CA -0.101 62.157 62.300 -0.069 0.000 0.920 158 V CB 0.868 32.652 31.823 -0.065 0.000 1.014 158 V HN 1.175 nan 8.190 nan 0.000 0.425 159 G N 2.274 111.056 108.800 -0.031 0.000 2.441 159 G HA2 0.263 4.187 3.960 -0.059 0.000 0.222 159 G HA3 0.263 4.187 3.960 -0.059 0.000 0.222 159 G C -1.204 173.705 174.900 0.015 0.000 1.254 159 G CA -0.248 44.846 45.100 -0.010 0.000 0.959 159 G HN 0.994 nan 8.290 nan 0.000 0.474 160 E N -0.174 120.050 120.200 0.041 0.000 2.366 160 E HA 0.450 4.765 4.350 -0.059 0.000 0.266 160 E C -0.380 176.253 176.600 0.055 0.000 1.051 160 E CA -0.495 55.937 56.400 0.053 0.000 0.884 160 E CB 0.529 30.275 29.700 0.076 0.000 1.006 160 E HN 0.261 nan 8.360 nan 0.000 0.417 161 I N 2.529 123.128 120.570 0.049 0.000 2.404 161 I HA 0.281 4.415 4.170 -0.059 0.000 0.293 161 I C -0.213 175.934 176.117 0.051 0.000 0.992 161 I CA -0.400 60.926 61.300 0.045 0.000 1.149 161 I CB 1.234 39.252 38.000 0.030 0.000 1.315 161 I HN 0.356 nan 8.210 nan 0.000 0.446 162 S N 3.187 118.912 115.700 0.042 0.000 2.599 162 S HA 0.729 5.164 4.470 -0.059 0.000 0.287 162 S C -0.108 174.504 174.600 0.021 0.000 1.105 162 S CA -0.658 57.562 58.200 0.034 0.000 0.899 162 S CB 2.355 65.570 63.200 0.025 0.000 1.100 162 S HN 0.691 nan 8.310 nan 0.000 0.482 163 T N 0.256 114.818 114.554 0.013 0.000 2.934 163 T HA 0.659 4.974 4.350 -0.059 0.000 0.283 163 T C -0.695 174.002 174.700 -0.004 0.000 1.005 163 T CA -0.744 61.359 62.100 0.005 0.000 1.041 163 T CB 0.792 69.663 68.868 0.004 0.000 1.042 163 T HN 0.299 nan 8.240 nan 0.000 0.505 164 L N 1.581 122.799 121.223 -0.008 0.000 2.265 164 L HA 0.595 4.899 4.340 -0.059 0.000 0.289 164 L C 0.995 177.854 176.870 -0.019 0.000 1.033 164 L CA -0.744 54.086 54.840 -0.016 0.000 0.814 164 L CB 1.110 43.160 42.059 -0.015 0.000 1.203 164 L HN 0.699 nan 8.230 nan 0.000 0.423 165 R N 2.843 123.328 120.500 -0.026 0.000 2.057 165 R HA 0.207 4.511 4.340 -0.059 0.000 0.224 165 R C -0.488 175.796 176.300 -0.026 0.000 1.136 165 R CA 1.461 57.546 56.100 -0.025 0.000 0.968 165 R CB 0.308 30.590 30.300 -0.030 0.000 0.863 165 R HN 0.820 nan 8.270 nan 0.000 0.433 166 E N -0.876 119.305 120.200 -0.032 0.000 2.422 166 E HA 0.238 4.552 4.350 -0.059 0.000 0.289 166 E C -1.075 175.503 176.600 -0.037 0.000 0.985 166 E CA -0.777 55.605 56.400 -0.031 0.000 0.812 166 E CB 0.844 30.526 29.700 -0.029 0.000 1.226 166 E HN -0.042 nan 8.360 nan 0.000 0.419 167 I N 1.286 121.835 120.570 -0.035 0.000 3.060 167 I HA 0.147 4.282 4.170 -0.059 0.000 0.285 167 I C 0.322 176.415 176.117 -0.040 0.000 1.190 167 I CA -0.380 60.897 61.300 -0.039 0.000 1.363 167 I CB -0.024 37.954 38.000 -0.036 0.000 1.396 167 I HN 0.485 nan 8.210 nan 0.000 0.607 168 L N 2.514 123.712 121.223 -0.041 0.000 2.352 168 L HA 0.435 4.739 4.340 -0.059 0.000 0.269 168 L C 1.522 178.377 176.870 -0.026 0.000 1.034 168 L CA -0.552 54.264 54.840 -0.040 0.000 0.806 168 L CB 1.660 43.685 42.059 -0.057 0.000 1.244 168 L HN 0.956 nan 8.230 nan 0.000 0.447 169 A N 2.156 124.962 122.820 -0.023 0.000 1.698 169 A HA -0.336 3.949 4.320 -0.059 0.000 0.315 169 A C 1.292 178.877 177.584 0.000 0.000 3.574 169 A CA 2.749 54.779 52.037 -0.011 0.000 0.952 169 A CB -1.209 17.785 19.000 -0.010 0.000 0.759 169 A HN 0.934 nan 8.150 nan 0.000 0.516 170 D N -1.294 119.120 120.400 0.022 0.000 2.342 170 D HA 0.334 4.939 4.640 -0.059 0.000 0.221 170 D C 1.067 177.377 176.300 0.016 0.000 1.101 170 D CA 0.945 54.977 54.000 0.053 0.000 0.837 170 D CB -0.556 40.319 40.800 0.125 0.000 0.938 170 D HN 1.530 nan 8.370 nan 0.000 0.508 171 G N 1.107 109.887 108.800 -0.034 0.000 2.198 171 G HA2 -0.298 3.626 3.960 -0.059 0.000 0.260 171 G HA3 -0.298 3.626 3.960 -0.059 0.000 0.260 171 G C 0.571 175.335 174.900 -0.226 0.000 1.025 171 G CA 0.504 45.529 45.100 -0.123 0.000 0.769 171 G HN 0.496 nan 8.290 nan 0.000 0.507 172 H N -1.010 118.084 119.070 0.040 0.000 3.067 172 H HA 0.183 4.746 4.556 0.013 0.000 0.241 172 H C 1.477 176.860 175.328 0.091 0.000 0.961 172 H CA 0.608 56.715 56.048 0.100 0.000 1.123 172 H CB 0.788 30.661 29.762 0.186 0.000 1.448 172 H HN 0.481 nan 8.280 nan 0.000 0.457 173 R N 0.664 121.223 120.500 0.098 0.000 2.589 173 R HA 0.691 4.996 4.340 -0.059 0.000 0.293 173 R C -0.548 175.694 176.300 -0.097 0.000 0.963 173 R CA -0.584 55.452 56.100 -0.106 0.000 0.905 173 R CB 2.462 32.593 30.300 -0.282 0.000 1.144 173 R HN 0.045 nan 8.270 nan 0.000 0.459 174 A N 2.257 125.004 122.820 -0.121 0.000 2.299 174 A HA 0.574 4.859 4.320 -0.059 0.000 0.332 174 A C -1.185 176.331 177.584 -0.114 0.000 1.131 174 A CA -0.671 51.309 52.037 -0.095 0.000 0.844 174 A CB 1.105 20.061 19.000 -0.073 0.000 1.251 174 A HN 0.497 nan 8.150 nan 0.000 0.486 175 L N 2.128 123.299 121.223 -0.086 0.000 2.294 175 L HA 0.652 4.957 4.340 -0.059 0.000 0.283 175 L C -0.653 176.179 176.870 -0.063 0.000 1.015 175 L CA -0.678 54.112 54.840 -0.083 0.000 0.831 175 L CB 0.471 42.486 42.059 -0.074 0.000 1.217 175 L HN 0.504 nan 8.230 nan 0.000 0.420 176 V N 3.697 123.574 119.914 -0.062 0.000 2.667 176 V HA 0.806 4.890 4.120 -0.059 0.000 0.308 176 V C 0.252 176.323 176.094 -0.037 0.000 1.048 176 V CA -0.806 61.469 62.300 -0.042 0.000 0.928 176 V CB 1.470 33.273 31.823 -0.034 0.000 1.004 176 V HN 0.677 nan 8.190 nan 0.000 0.444 177 V N 0.760 120.659 119.914 -0.025 0.000 2.532 177 V HA 0.979 5.063 4.120 -0.059 0.000 0.295 177 V C 0.636 176.723 176.094 -0.013 0.000 1.041 177 V CA 0.487 62.772 62.300 -0.025 0.000 0.926 177 V CB 0.790 32.601 31.823 -0.021 0.000 0.992 177 V HN 1.132 nan 8.190 nan 0.000 0.457 178 G N 2.318 111.105 108.800 -0.022 0.000 2.829 178 G HA2 0.292 4.216 3.960 -0.059 0.000 0.173 178 G HA3 0.292 4.216 3.960 -0.059 0.000 0.173 178 G C 0.575 175.491 174.900 0.027 0.000 1.476 178 G CA 0.555 45.654 45.100 -0.002 0.000 1.072 178 G HN 1.242 nan 8.290 nan 0.000 0.577 179 H N -1.172 117.898 119.070 -0.001 0.000 2.418 179 H HA 0.584 5.104 4.556 -0.060 0.000 0.300 179 H C 1.056 176.383 175.328 -0.000 0.000 1.041 179 H CA 0.770 56.818 56.048 0.001 0.000 1.364 179 H CB -0.372 29.392 29.762 0.003 0.000 1.439 179 H HN 0.545 nan 8.280 nan 0.000 0.540 180 A N 0.470 123.073 122.820 -0.363 0.000 2.269 180 A HA 0.306 4.591 4.320 -0.059 0.000 0.327 180 A C 0.046 177.541 177.584 -0.149 0.000 1.112 180 A CA -0.187 51.752 52.037 -0.164 0.000 0.865 180 A CB 0.616 19.492 19.000 -0.207 0.000 1.227 180 A HN 0.361 nan 8.150 nan 0.000 0.498 181 D N 0.637 120.989 120.400 -0.081 0.000 2.400 181 D HA 0.005 4.610 4.640 -0.059 0.000 0.242 181 D C 0.553 176.815 176.300 -0.063 0.000 1.077 181 D CA 0.850 54.816 54.000 -0.056 0.000 0.943 181 D CB -0.251 40.528 40.800 -0.035 0.000 0.882 181 D HN 0.730 nan 8.370 nan 0.000 0.529 182 E N 0.883 121.030 120.200 -0.089 0.000 2.366 182 E HA 0.139 4.453 4.350 -0.059 0.000 0.266 182 E C -0.443 176.120 176.600 -0.062 0.000 1.051 182 E CA -0.376 55.979 56.400 -0.074 0.000 0.884 182 E CB 0.761 30.411 29.700 -0.083 0.000 1.006 182 E HN 0.123 nan 8.360 nan 0.000 0.417 183 E N 3.269 123.436 120.200 -0.054 0.000 2.158 183 E HA 0.414 4.729 4.350 -0.059 0.000 0.271 183 E C -0.548 176.015 176.600 -0.060 0.000 0.911 183 E CA -0.764 55.605 56.400 -0.053 0.000 0.767 183 E CB 1.812 31.483 29.700 -0.048 0.000 1.120 183 E HN 0.426 nan 8.360 nan 0.000 0.405 184 R N 1.145 121.605 120.500 -0.066 0.000 2.912 184 R HA 0.666 4.971 4.340 -0.059 0.000 0.262 184 R C -1.056 175.180 176.300 -0.107 0.000 1.057 184 R CA -1.098 54.953 56.100 -0.082 0.000 0.981 184 R CB 2.152 32.408 30.300 -0.073 0.000 1.201 184 R HN 0.221 nan 8.270 nan 0.000 0.484 185 V N 2.210 122.035 119.914 -0.148 0.000 2.443 185 V HA 0.370 4.454 4.120 -0.059 0.000 0.293 185 V C -0.835 175.079 176.094 -0.300 0.000 1.021 185 V CA -0.578 61.601 62.300 -0.201 0.000 0.848 185 V CB 1.928 33.630 31.823 -0.203 0.000 0.998 185 V HN 0.427 nan 8.190 nan 0.000 0.424 186 V N 3.865 123.600 119.914 -0.299 0.000 2.769 186 V HA 0.510 4.594 4.120 -0.059 0.000 0.312 186 V C -0.638 175.207 176.094 -0.415 0.000 1.061 186 V CA -1.159 60.941 62.300 -0.334 0.000 0.931 186 V CB 2.107 33.814 31.823 -0.193 0.000 1.010 186 V HN 0.875 nan 8.190 nan 0.000 0.433 187 W N 2.948 123.946 121.300 -0.504 0.000 2.190 187 W HA 0.529 5.144 4.660 -0.075 0.000 0.330 187 W C -0.096 176.102 176.519 -0.535 0.000 1.299 187 W CA -0.266 56.675 57.345 -0.672 0.000 1.215 187 W CB 0.353 28.942 29.460 -1.453 0.000 1.147 187 W HN 0.351 nan 8.180 nan 0.000 0.563 188 L N 3.070 124.302 121.223 0.015 0.000 2.343 188 L HA 0.626 4.930 4.340 -0.059 0.000 0.275 188 L C 0.457 177.393 176.870 0.110 0.000 1.056 188 L CA -0.706 54.148 54.840 0.023 0.000 0.804 188 L CB 0.945 43.019 42.059 0.026 0.000 1.203 188 L HN 0.533 nan 8.230 nan 0.000 0.440 189 A N 1.239 124.065 122.820 0.009 0.000 2.312 189 A HA 0.367 4.652 4.320 -0.059 0.000 0.326 189 A C 0.418 177.963 177.584 -0.066 0.000 1.172 189 A CA -0.559 51.455 52.037 -0.039 0.000 0.821 189 A CB 0.654 19.426 19.000 -0.380 0.000 1.166 189 A HN 0.867 nan 8.150 nan 0.000 0.493 190 D N 1.817 122.227 120.400 0.016 0.000 2.412 190 D HA -0.193 4.412 4.640 -0.059 0.000 0.191 190 D C -1.084 175.238 176.300 0.037 0.000 1.019 190 D CA 2.709 56.746 54.000 0.062 0.000 0.866 190 D CB -1.277 39.587 40.800 0.108 0.000 0.966 190 D HN 0.463 nan 8.370 nan 0.000 0.459 191 P HA -0.066 nan 4.420 nan 0.000 0.231 191 P C 0.830 178.135 177.300 0.008 0.000 1.154 191 P CA 0.783 63.918 63.100 0.058 0.000 0.762 191 P CB -0.069 31.706 31.700 0.127 0.000 0.790 192 L N -1.870 119.340 121.223 -0.022 0.000 2.515 192 L HA 0.101 4.406 4.340 -0.059 0.000 0.223 192 L C 1.384 178.249 176.870 -0.008 0.000 1.079 192 L CA 0.595 55.424 54.840 -0.019 0.000 0.857 192 L CB -0.123 41.914 42.059 -0.037 0.000 1.050 192 L HN -0.037 nan 8.230 nan 0.000 0.476 193 I N -3.534 117.034 120.570 -0.004 0.000 3.966 193 I HA 0.485 4.620 4.170 -0.059 0.000 0.324 193 I C 0.860 176.976 176.117 -0.001 0.000 1.517 193 I CA -0.957 60.336 61.300 -0.011 0.000 1.117 193 I CB -0.626 37.351 38.000 -0.038 0.000 1.190 193 I HN -0.122 nan 8.210 nan 0.000 0.466 194 A N 1.062 123.893 122.820 0.019 0.000 2.532 194 A HA 0.140 4.424 4.320 -0.059 0.000 0.248 194 A C 1.529 179.122 177.584 0.015 0.000 1.118 194 A CA 0.371 52.425 52.037 0.027 0.000 0.805 194 A CB 0.254 19.280 19.000 0.043 0.000 1.068 194 A HN 0.411 nan 8.150 nan 0.000 0.518 195 E N 0.532 120.742 120.200 0.017 0.000 2.028 195 E HA -0.122 4.192 4.350 -0.059 0.000 0.191 195 E C 0.296 176.901 176.600 0.009 0.000 0.988 195 E CA 1.525 57.931 56.400 0.010 0.000 0.799 195 E CB -0.340 29.367 29.700 0.012 0.000 0.755 195 E HN 0.804 nan 8.360 nan 0.000 0.447 196 D N 0.611 121.019 120.400 0.013 0.000 2.631 196 D HA 0.133 4.737 4.640 -0.059 0.000 0.227 196 D C -0.330 175.977 176.300 0.013 0.000 1.146 196 D CA -0.059 53.948 54.000 0.012 0.000 1.009 196 D CB -0.583 40.225 40.800 0.013 0.000 1.057 196 D HN -0.030 nan 8.370 nan 0.000 0.509 197 L N 1.418 122.646 121.223 0.009 0.000 2.319 197 L HA 0.373 4.678 4.340 -0.059 0.000 0.281 197 L C -2.164 174.709 176.870 0.006 0.000 1.005 197 L CA -2.118 52.728 54.840 0.009 0.000 0.828 197 L CB 1.937 44.002 42.059 0.009 0.000 1.227 197 L HN -0.083 nan 8.230 nan 0.000 0.415 198 P HA -0.097 nan 4.420 nan 0.000 0.259 198 P C 0.335 177.637 177.300 0.003 0.000 1.163 198 P CA 0.192 63.295 63.100 0.005 0.000 0.760 198 P CB 0.518 32.222 31.700 0.007 0.000 0.762 199 D N 2.513 122.914 120.400 0.001 0.000 2.280 199 D HA -0.186 4.419 4.640 -0.059 0.000 0.206 199 D C 1.668 177.968 176.300 -0.000 0.000 0.988 199 D CA 2.042 56.042 54.000 -0.001 0.000 0.886 199 D CB 0.019 40.819 40.800 -0.001 0.000 0.914 199 D HN 0.673 nan 8.370 nan 0.000 0.473 200 G N -0.720 108.081 108.800 0.002 0.000 2.475 200 G HA2 -0.252 3.673 3.960 -0.059 0.000 0.209 200 G HA3 -0.252 3.673 3.960 -0.059 0.000 0.209 200 G C 0.387 175.288 174.900 0.002 0.000 1.127 200 G CA -0.056 45.045 45.100 0.002 0.000 0.681 200 G HN 0.389 nan 8.290 nan 0.000 0.517 201 L N 0.086 121.310 121.223 0.001 0.000 0.586 201 L HA -0.050 4.254 4.340 -0.059 0.000 0.356 201 L C -1.533 175.337 176.870 0.000 0.000 0.958 201 L CA -0.071 54.770 54.840 0.001 0.000 1.223 201 L CB -1.231 40.829 42.059 0.002 0.000 0.019 201 L HN 0.542 nan 8.230 nan 0.000 0.091 202 P HA 0.136 nan 4.420 nan 0.000 0.289 202 P C -0.186 177.114 177.300 0.001 0.000 1.299 202 P CA -0.209 62.891 63.100 -0.000 0.000 0.766 202 P CB 0.489 32.189 31.700 -0.000 0.000 1.226 203 E N -1.031 119.169 120.200 0.000 0.000 2.445 203 E HA 0.106 4.421 4.350 -0.059 0.000 0.189 203 E C 1.113 177.714 176.600 0.001 0.000 1.069 203 E CA -0.139 56.262 56.400 0.001 0.000 0.871 203 E CB -0.295 29.406 29.700 0.001 0.000 0.991 203 E HN 0.420 nan 8.360 nan 0.000 0.481 204 A N 0.825 123.646 122.820 0.001 0.000 2.252 204 A HA 0.061 4.345 4.320 -0.059 0.000 0.207 204 A C 0.571 178.156 177.584 0.001 0.000 1.194 204 A CA 0.256 52.294 52.037 0.001 0.000 0.809 204 A CB 0.092 19.092 19.000 0.001 0.000 0.814 204 A HN 0.216 nan 8.150 nan 0.000 0.482 205 L N -0.854 120.370 121.223 0.002 0.000 2.424 205 L HA 0.520 4.824 4.340 -0.059 0.000 0.258 205 L C -1.891 174.981 176.870 0.002 0.000 0.995 205 L CA -0.603 54.239 54.840 0.002 0.000 0.821 205 L CB 2.017 44.077 42.059 0.002 0.000 1.383 205 L HN 0.069 nan 8.230 nan 0.000 0.410 206 N N 1.877 120.579 118.700 0.003 0.000 2.459 206 N HA 0.549 5.253 4.740 -0.059 0.000 0.288 206 N C -1.435 174.078 175.510 0.004 0.000 1.186 206 N CA -0.033 53.019 53.050 0.003 0.000 0.917 206 N CB 1.431 39.920 38.487 0.003 0.000 1.219 206 N HN 0.573 nan 8.380 nan 0.000 0.525 207 D N -0.024 120.379 120.400 0.004 0.000 5.347 207 D HA -0.078 4.526 4.640 -0.059 0.000 0.225 207 D C -1.096 175.208 176.300 0.006 0.000 1.639 207 D CA -0.117 53.886 54.000 0.005 0.000 1.342 207 D CB -0.231 40.572 40.800 0.005 0.000 0.508 207 D HN 0.500 nan 8.370 nan 0.000 0.247 208 D N 0.300 120.704 120.400 0.007 0.000 2.441 208 D HA 0.054 4.659 4.640 -0.059 0.000 0.210 208 D C 1.880 178.186 176.300 0.010 0.000 1.102 208 D CA 1.091 55.096 54.000 0.008 0.000 0.840 208 D CB 0.423 41.228 40.800 0.007 0.000 0.990 208 D HN 0.509 nan 8.370 nan 0.000 0.505 209 T N -0.839 113.721 114.554 0.010 0.000 2.946 209 T HA -0.229 4.086 4.350 -0.059 0.000 0.270 209 T C 0.977 175.686 174.700 0.015 0.000 1.129 209 T CA 0.480 62.587 62.100 0.012 0.000 1.103 209 T CB -0.533 68.341 68.868 0.012 0.000 0.839 209 T HN 0.227 nan 8.240 nan 0.000 0.544 210 R N 1.148 121.656 120.500 0.014 0.000 2.368 210 R HA 0.592 4.896 4.340 -0.059 0.000 0.302 210 R C -2.986 173.324 176.300 0.016 0.000 1.002 210 R CA -2.207 53.902 56.100 0.015 0.000 0.929 210 R CB -0.279 30.029 30.300 0.013 0.000 1.073 210 R HN -0.037 nan 8.270 nan 0.000 0.464 211 P HA -0.172 nan 4.420 nan 0.000 0.262 211 P C -0.908 176.402 177.300 0.016 0.000 1.151 211 P CA 0.701 63.814 63.100 0.022 0.000 0.757 211 P CB 0.354 32.070 31.700 0.027 0.000 0.754 212 R N 1.067 121.576 120.500 0.014 0.000 2.844 212 R HA 0.566 4.871 4.340 -0.059 0.000 0.264 212 R C -1.089 175.214 176.300 0.006 0.000 1.077 212 R CA -1.162 54.943 56.100 0.009 0.000 0.953 212 R CB 1.193 31.497 30.300 0.007 0.000 1.272 212 R HN 0.099 nan 8.270 nan 0.000 0.447 213 K N 0.828 121.229 120.400 0.001 0.000 2.098 213 K HA 0.356 4.641 4.320 -0.059 0.000 0.261 213 K C -0.568 176.029 176.600 -0.005 0.000 0.987 213 K CA -0.685 55.600 56.287 -0.004 0.000 0.916 213 K CB 0.973 33.469 32.500 -0.007 0.000 1.039 213 K HN 0.433 nan 8.250 nan 0.000 0.455 214 L N 4.183 125.401 121.223 -0.009 0.000 2.361 214 L HA 0.213 4.517 4.340 -0.059 0.000 0.278 214 L C 0.449 177.313 176.870 -0.010 0.000 1.113 214 L CA -0.026 54.808 54.840 -0.009 0.000 0.849 214 L CB 0.611 42.662 42.059 -0.013 0.000 1.155 214 L HN 0.497 nan 8.230 nan 0.000 0.452 215 R N 4.439 124.934 120.500 -0.007 0.000 2.457 215 R HA 0.380 4.684 4.340 -0.059 0.000 0.284 215 R C -2.307 173.988 176.300 -0.009 0.000 1.024 215 R CA -1.451 54.645 56.100 -0.008 0.000 1.025 215 R CB 1.150 31.448 30.300 -0.005 0.000 1.063 215 R HN 0.302 nan 8.270 nan 0.000 0.493 216 P HA 0.139 nan 4.420 nan 0.000 0.271 216 P C 0.253 177.548 177.300 -0.008 0.000 1.218 216 P CA 0.333 63.426 63.100 -0.012 0.000 0.780 216 P CB 1.061 32.753 31.700 -0.013 0.000 0.901 217 G N 1.547 110.343 108.800 -0.007 0.000 2.493 217 G HA2 -0.191 3.734 3.960 -0.059 0.000 0.206 217 G HA3 -0.191 3.734 3.960 -0.059 0.000 0.206 217 G C -0.180 174.719 174.900 -0.001 0.000 1.109 217 G CA -0.259 44.839 45.100 -0.004 0.000 0.689 217 G HN 0.560 nan 8.290 nan 0.000 0.516 218 D N 2.025 122.425 120.400 -0.001 0.000 2.525 218 D HA 0.448 5.053 4.640 -0.059 0.000 0.235 218 D C 0.520 176.823 176.300 0.005 0.000 1.137 218 D CA 0.960 54.962 54.000 0.003 0.000 0.868 218 D CB 0.803 41.605 40.800 0.003 0.000 1.180 218 D HN 0.297 nan 8.370 nan 0.000 0.465 219 S N 2.066 117.772 115.700 0.010 0.000 2.448 219 S HA 0.410 4.845 4.470 -0.059 0.000 0.279 219 S C -0.028 174.583 174.600 0.019 0.000 1.195 219 S CA -0.805 57.403 58.200 0.014 0.000 1.051 219 S CB -0.130 63.079 63.200 0.015 0.000 0.948 219 S HN 0.385 nan 8.310 nan 0.000 0.493 220 L N 1.989 123.225 121.223 0.022 0.000 2.370 220 L HA 0.778 5.082 4.340 -0.059 0.000 0.266 220 L C -0.577 176.323 176.870 0.050 0.000 1.002 220 L CA -1.255 53.604 54.840 0.032 0.000 0.818 220 L CB 1.274 43.346 42.059 0.022 0.000 1.325 220 L HN 0.542 nan 8.230 nan 0.000 0.418 221 L N 3.451 124.719 121.223 0.076 0.000 2.418 221 L HA 0.837 5.142 4.340 -0.059 0.000 0.265 221 L C -0.644 176.332 176.870 0.176 0.000 1.143 221 L CA -0.505 54.398 54.840 0.104 0.000 0.809 221 L CB 1.738 43.855 42.059 0.097 0.000 1.124 221 L HN 0.769 nan 8.230 nan 0.000 0.456 222 V N 2.648 122.678 119.914 0.193 0.000 3.167 222 V HA 0.373 4.457 4.120 -0.059 0.000 0.293 222 V C -1.909 174.323 176.094 0.230 0.000 1.379 222 V CA -0.651 61.792 62.300 0.238 0.000 1.019 222 V CB 2.167 34.054 31.823 0.106 0.000 1.115 222 V HN 0.927 nan 8.190 nan 0.000 0.442 223 D N 3.151 123.727 120.400 0.295 0.000 2.634 223 D HA 0.237 4.841 4.640 -0.059 0.000 0.318 223 D C 1.389 177.752 176.300 0.104 0.000 1.226 223 D CA 0.507 54.637 54.000 0.216 0.000 0.899 223 D CB 0.883 41.892 40.800 0.349 0.000 1.025 223 D HN 0.924 nan 8.370 nan 0.000 0.501 224 T N -0.934 113.658 114.554 0.065 0.000 2.836 224 T HA -0.267 4.048 4.350 -0.059 0.000 0.268 224 T C 1.656 176.355 174.700 -0.001 0.000 1.080 224 T CA 1.073 63.184 62.100 0.018 0.000 1.128 224 T CB 0.019 68.898 68.868 0.019 0.000 0.839 224 T HN 0.210 nan 8.240 nan 0.000 0.507 225 K N 0.529 120.935 120.400 0.010 0.000 2.432 225 K HA 0.358 4.643 4.320 -0.059 0.000 0.196 225 K C 2.184 178.666 176.600 -0.198 0.000 1.038 225 K CA 0.611 56.911 56.287 0.022 0.000 0.986 225 K CB -0.102 32.469 32.500 0.118 0.000 0.782 225 K HN 0.496 nan 8.250 nan 0.000 0.485 226 A N -1.057 121.540 122.820 -0.372 0.000 1.988 226 A HA 0.354 4.639 4.320 -0.059 0.000 0.201 226 A C 1.406 178.821 177.584 -0.282 0.000 1.410 226 A CA 0.843 52.311 52.037 -0.949 0.000 0.832 226 A CB 0.527 19.029 19.000 -0.829 0.000 0.981 226 A HN 0.315 nan 8.150 nan 0.000 0.492 227 G N -2.815 105.965 108.800 -0.033 0.000 2.902 227 G HA2 -0.018 3.907 3.960 -0.059 0.000 0.215 227 G HA3 -0.018 3.907 3.960 -0.059 0.000 0.215 227 G C -0.096 174.762 174.900 -0.070 0.000 0.976 227 G CA -0.173 44.915 45.100 -0.019 0.000 0.794 227 G HN 0.298 nan 8.290 nan 0.000 0.557 228 Y N 1.147 121.372 120.300 -0.123 0.000 2.432 228 Y HA 0.704 5.214 4.550 -0.066 0.000 0.322 228 Y C 0.829 176.503 175.900 -0.377 0.000 1.246 228 Y CA 0.136 58.035 58.100 -0.335 0.000 1.268 228 Y CB 1.645 39.634 38.460 -0.785 0.000 1.276 228 Y HN 0.324 nan 8.280 nan 0.000 0.499 229 A N 0.543 123.218 122.820 -0.241 0.000 2.288 229 A HA 0.715 4.999 4.320 -0.059 0.000 0.328 229 A C -0.988 176.395 177.584 -0.336 0.000 1.123 229 A CA -0.309 51.638 52.037 -0.150 0.000 0.861 229 A CB 0.482 19.444 19.000 -0.062 0.000 1.272 229 A HN 0.765 nan 8.150 nan 0.000 0.490 230 F N -1.036 118.885 119.950 -0.048 0.000 2.964 230 F HA 0.273 4.769 4.527 -0.052 0.000 0.371 230 F C 0.328 176.020 175.800 -0.179 0.000 1.026 230 F CA 0.856 58.756 58.000 -0.166 0.000 1.106 230 F CB 0.787 39.730 39.000 -0.096 0.000 1.135 230 F HN 0.834 nan 8.300 nan 0.000 0.557 231 E N -0.347 119.903 120.200 0.083 0.000 2.377 231 E HA 0.265 4.580 4.350 -0.059 0.000 0.277 231 E C -1.620 175.011 176.600 0.052 0.000 1.190 231 E CA -0.952 55.483 56.400 0.059 0.000 0.917 231 E CB 1.173 30.928 29.700 0.092 0.000 1.296 231 E HN 0.013 nan 8.360 nan 0.000 0.417 232 R N 1.228 121.753 120.500 0.041 0.000 2.873 232 R HA 0.651 4.956 4.340 -0.059 0.000 0.264 232 R C -1.097 175.221 176.300 0.030 0.000 1.026 232 R CA -0.790 55.328 56.100 0.030 0.000 1.002 232 R CB 1.248 31.561 30.300 0.022 0.000 1.174 232 R HN 0.489 nan 8.270 nan 0.000 0.488 233 I N 3.422 124.006 120.570 0.024 0.000 2.447 233 I HA 0.305 4.440 4.170 -0.059 0.000 0.287 233 I C -2.170 173.956 176.117 0.016 0.000 1.023 233 I CA -2.985 58.328 61.300 0.021 0.000 1.083 233 I CB 1.540 39.553 38.000 0.021 0.000 1.245 233 I HN 0.560 nan 8.210 nan 0.000 0.434 234 P HA -0.043 nan 4.420 nan 0.000 0.235 234 P C -0.177 177.129 177.300 0.010 0.000 1.080 234 P CA 0.124 63.231 63.100 0.012 0.000 1.096 234 P CB -0.039 31.668 31.700 0.012 0.000 1.085 235 L N 5.158 126.386 121.223 0.009 0.000 2.418 235 L HA 0.409 4.714 4.340 -0.059 0.000 0.265 235 L C -0.775 176.098 176.870 0.006 0.000 1.143 235 L CA -0.302 54.542 54.840 0.007 0.000 0.809 235 L CB 1.523 43.586 42.059 0.007 0.000 1.124 235 L HN -0.004 nan 8.230 nan 0.000 0.456 236 V N 4.353 124.270 119.914 0.005 0.000 2.532 236 V HA 0.521 4.606 4.120 -0.059 0.000 0.294 236 V C -2.066 174.029 176.094 0.003 0.000 1.036 236 V CA -0.801 61.501 62.300 0.004 0.000 0.876 236 V CB 1.103 32.928 31.823 0.003 0.000 1.012 236 V HN 0.899 nan 8.190 nan 0.000 0.432 237 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