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 1kpg_1_A DATA FIRST_RESID 3 DATA SEQUENCE DELKPHFANV QAHYDLSDDF FRLFLDPTQT YSCAYFERDD XTLQEAQIAK DATA SEQUENCE IDLALGKLGL QPGXTLLDVG CGWGATXXRA VEKYDVNVVG LTLSKNQANH DATA SEQUENCE VQQLVANSEN LRSKRVLLAG WEQFDEPVDR IVSIGAFEHF GHERYDAFFS DATA SEQUENCE LAHRLLPADG VXLLHTITGL HPKEIHERGL PXSFTFARFL KFIVTEIFPG DATA SEQUENCE GRLPSIPXVQ ECASANGFTV TRVQSLQPHY AKTLDLWSAA LQANKGQAIA DATA SEQUENCE LQSEEVYERY XKYLTGCAEX FRIGYIDVNQ FTCQK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.275 176.300 -0.042 0.000 2.045 3 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 3 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 4 E N 0.232 120.409 120.200 -0.039 0.000 2.106 4 E HA 0.060 4.410 4.350 -0.000 0.000 0.192 4 E C 0.359 176.928 176.600 -0.051 0.000 0.984 4 E CA 0.697 57.079 56.400 -0.030 0.000 0.806 4 E CB 0.412 30.106 29.700 -0.011 0.000 0.750 4 E HN 0.218 nan 8.360 nan 0.000 0.458 5 L N 1.680 122.847 121.223 -0.094 0.000 2.372 5 L HA 0.346 4.686 4.340 -0.000 0.000 0.273 5 L C -0.913 175.826 176.870 -0.218 0.000 0.989 5 L CA -0.638 54.111 54.840 -0.151 0.000 0.841 5 L CB 1.885 43.833 42.059 -0.186 0.000 1.225 5 L HN -0.157 nan 8.230 nan 0.000 0.414 6 K N 4.239 124.512 120.400 -0.212 0.000 2.349 6 K HA 0.302 4.622 4.320 -0.000 0.000 0.289 6 K C -2.327 174.033 176.600 -0.400 0.000 1.064 6 K CA -1.644 54.510 56.287 -0.221 0.000 0.947 6 K CB 0.435 32.843 32.500 -0.153 0.000 1.007 6 K HN 0.186 nan 8.250 nan 0.000 0.478 7 P HA -0.030 nan 4.420 nan 0.000 0.267 7 P C -0.892 176.055 177.300 -0.587 0.000 1.200 7 P CA -0.028 62.687 63.100 -0.641 0.000 0.772 7 P CB 0.381 31.508 31.700 -0.954 0.000 0.855 8 H N 1.831 120.703 119.070 -0.328 0.000 2.970 8 H HA 0.159 4.714 4.556 -0.001 0.000 0.226 8 H C 0.742 176.003 175.328 -0.112 0.000 1.909 8 H CA 0.095 56.059 56.048 -0.140 0.000 1.388 8 H CB -1.272 28.451 29.762 -0.065 0.000 1.773 8 H HN 0.417 nan 8.280 nan 0.000 0.559 9 F N 1.021 120.987 119.950 0.026 0.000 2.065 9 F HA -0.313 4.213 4.527 -0.001 0.000 0.298 9 F C 2.559 178.392 175.800 0.056 0.000 1.112 9 F CA 1.333 59.348 58.000 0.026 0.000 1.212 9 F CB -0.379 38.618 39.000 -0.004 0.000 0.975 9 F HN 0.548 nan 8.300 nan 0.000 0.476 10 A N 0.165 123.138 122.820 0.256 0.000 1.908 10 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 10 A C 2.058 179.730 177.584 0.147 0.000 1.181 10 A CA 2.075 54.213 52.037 0.168 0.000 0.627 10 A CB -0.843 18.231 19.000 0.124 0.000 0.818 10 A HN 0.369 nan 8.150 nan 0.000 0.445 11 N N -0.027 118.762 118.700 0.149 0.000 2.120 11 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 11 N C 1.671 177.267 175.510 0.144 0.000 1.024 11 N CA 1.647 54.775 53.050 0.130 0.000 0.852 11 N CB -0.513 38.045 38.487 0.119 0.000 1.003 11 N HN 0.266 nan 8.380 nan 0.000 0.424 12 V N 1.193 121.185 119.914 0.130 0.000 2.379 12 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 12 V C 2.148 178.397 176.094 0.257 0.000 1.044 12 V CA 1.368 63.742 62.300 0.125 0.000 1.036 12 V CB -0.496 31.325 31.823 -0.002 0.000 0.664 12 V HN 0.305 nan 8.190 nan 0.000 0.453 13 Q N -0.074 119.858 119.800 0.221 0.000 2.226 13 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 13 Q C 2.361 178.480 176.000 0.198 0.000 0.975 13 Q CA 1.409 57.348 55.803 0.227 0.000 0.866 13 Q CB -0.395 28.458 28.738 0.193 0.000 0.915 13 Q HN 0.674 nan 8.270 nan 0.000 0.440 14 A N 0.153 123.071 122.820 0.162 0.000 1.978 14 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 14 A C 1.636 179.299 177.584 0.132 0.000 1.170 14 A CA 2.013 54.122 52.037 0.120 0.000 0.636 14 A CB -0.465 18.589 19.000 0.091 0.000 0.810 14 A HN 0.467 nan 8.150 nan 0.000 0.448 15 H N -2.842 116.261 119.070 0.055 0.000 2.315 15 H HA 0.096 4.652 4.556 -0.000 0.000 0.318 15 H C 1.751 177.205 175.328 0.210 0.000 1.068 15 H CA 1.273 57.339 56.048 0.030 0.000 1.465 15 H CB -0.170 29.443 29.762 -0.249 0.000 1.475 15 H HN 0.423 nan 8.280 nan 0.000 0.597 16 Y N 0.216 120.829 120.300 0.521 0.000 2.403 16 Y HA -0.093 4.457 4.550 -0.001 0.000 0.291 16 Y C 1.040 177.150 175.900 0.351 0.000 1.143 16 Y CA 0.861 59.152 58.100 0.319 0.000 1.257 16 Y CB 0.171 38.639 38.460 0.013 0.000 0.984 16 Y HN 0.298 nan 8.280 nan 0.000 0.550 17 D N -0.339 120.298 120.400 0.394 0.000 2.460 17 D HA 0.046 4.686 4.640 -0.000 0.000 0.229 17 D C 1.561 178.025 176.300 0.273 0.000 1.170 17 D CA 0.088 54.279 54.000 0.317 0.000 0.827 17 D CB 0.153 41.081 40.800 0.212 0.000 0.973 17 D HN 0.227 nan 8.370 nan 0.000 0.496 18 L N 0.150 121.575 121.223 0.337 0.000 2.017 18 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 18 L C 0.397 177.314 176.870 0.078 0.000 1.073 18 L CA 1.128 56.030 54.840 0.104 0.000 0.745 18 L CB 0.119 42.120 42.059 -0.098 0.000 0.894 18 L HN 0.034 nan 8.230 nan 0.000 0.432 19 S N -2.156 113.685 115.700 0.235 0.000 2.740 19 S HA 0.067 4.537 4.470 -0.000 0.000 0.320 19 S C 0.018 174.786 174.600 0.281 0.000 0.781 19 S CA -0.476 57.835 58.200 0.185 0.000 0.746 19 S CB -0.518 62.709 63.200 0.045 0.000 0.982 19 S HN 0.266 nan 8.310 nan 0.000 0.525 20 D N 2.737 123.290 120.400 0.254 0.000 2.133 20 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 20 D C 1.305 177.564 176.300 -0.068 0.000 0.997 20 D CA 1.558 55.618 54.000 0.100 0.000 0.840 20 D CB -0.005 40.810 40.800 0.025 0.000 0.947 20 D HN 0.681 nan 8.370 nan 0.000 0.452 21 D N -0.711 119.675 120.400 -0.023 0.000 2.218 21 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 21 D C 1.752 177.992 176.300 -0.100 0.000 0.976 21 D CA 0.331 54.290 54.000 -0.067 0.000 0.853 21 D CB -0.265 40.524 40.800 -0.018 0.000 0.939 21 D HN 0.216 nan 8.370 nan 0.000 0.481 22 F N 0.271 120.077 119.950 -0.240 0.000 2.098 22 F HA -0.079 4.448 4.527 -0.000 0.000 0.294 22 F C 1.974 177.473 175.800 -0.503 0.000 1.107 22 F CA 1.056 58.840 58.000 -0.361 0.000 1.234 22 F CB -0.556 38.141 39.000 -0.505 0.000 1.002 22 F HN -0.173 nan 8.300 nan 0.000 0.472 23 F N 0.604 120.254 119.950 -0.499 0.000 2.216 23 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 23 F C 2.501 177.622 175.800 -1.132 0.000 1.085 23 F CA 1.289 58.666 58.000 -1.037 0.000 1.326 23 F CB -0.581 37.871 39.000 -0.913 0.000 1.027 23 F HN -0.174 nan 8.300 nan 0.000 0.497 24 R N 0.309 120.457 120.500 -0.587 0.000 2.249 24 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 24 R C 1.877 177.936 176.300 -0.401 0.000 1.121 24 R CA 0.784 56.599 56.100 -0.476 0.000 0.997 24 R CB -0.443 29.666 30.300 -0.320 0.000 0.867 24 R HN 0.383 nan 8.270 nan 0.000 0.465 25 L N -0.163 120.789 121.223 -0.452 0.000 2.465 25 L HA -0.067 4.273 4.340 -0.000 0.000 0.224 25 L C 1.333 178.131 176.870 -0.120 0.000 1.145 25 L CA 0.839 55.515 54.840 -0.272 0.000 0.834 25 L CB -0.021 41.863 42.059 -0.292 0.000 0.944 25 L HN 0.258 nan 8.230 nan 0.000 0.451 26 F N -3.382 116.393 119.950 -0.292 0.000 2.912 26 F HA 0.372 4.899 4.527 -0.000 0.000 0.357 26 F C 0.366 176.079 175.800 -0.146 0.000 1.003 26 F CA -0.816 57.081 58.000 -0.170 0.000 1.132 26 F CB -0.189 38.706 39.000 -0.175 0.000 1.055 26 F HN -0.314 nan 8.300 nan 0.000 0.572 27 L N 3.046 123.940 121.223 -0.548 0.000 2.421 27 L HA 0.245 4.585 4.340 -0.000 0.000 0.263 27 L C 0.483 177.324 176.870 -0.047 0.000 1.122 27 L CA -0.951 53.686 54.840 -0.337 0.000 0.804 27 L CB 0.438 42.128 42.059 -0.615 0.000 1.150 27 L HN 0.239 nan 8.230 nan 0.000 0.457 28 D N 0.966 121.445 120.400 0.131 0.000 2.371 28 D HA 0.044 4.683 4.640 -0.000 0.000 0.242 28 D C -2.099 174.199 176.300 -0.003 0.000 1.218 28 D CA -1.347 52.710 54.000 0.094 0.000 0.945 28 D CB 0.680 41.563 40.800 0.139 0.000 1.137 28 D HN 0.194 nan 8.370 nan 0.000 0.464 29 P HA -0.194 nan 4.420 nan 0.000 0.217 29 P C 1.463 178.754 177.300 -0.015 0.000 1.151 29 P CA 2.697 65.784 63.100 -0.021 0.000 0.849 29 P CB -0.256 31.446 31.700 0.003 0.000 0.787 30 T N -4.788 109.779 114.554 0.022 0.000 3.051 30 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 30 T C 0.840 175.573 174.700 0.053 0.000 1.127 30 T CA 0.483 62.615 62.100 0.054 0.000 1.107 30 T CB -0.797 68.116 68.868 0.075 0.000 0.898 30 T HN 0.017 nan 8.240 nan 0.000 0.517 31 Q N 0.301 120.083 119.800 -0.029 0.000 2.503 31 Q HA -0.124 4.216 4.340 -0.000 0.000 0.267 31 Q C -0.238 175.843 176.000 0.135 0.000 1.030 31 Q CA 1.061 56.791 55.803 -0.121 0.000 1.041 31 Q CB -3.035 25.528 28.738 -0.293 0.000 1.406 31 Q HN 0.671 nan 8.270 nan 0.000 0.524 32 T N 1.212 115.876 114.554 0.182 0.000 2.834 32 T HA 0.158 4.508 4.350 -0.000 0.000 0.298 32 T C 0.016 174.976 174.700 0.434 0.000 0.966 32 T CA 0.017 62.285 62.100 0.279 0.000 1.141 32 T CB 0.299 69.296 68.868 0.215 0.000 0.905 32 T HN 0.126 nan 8.240 nan 0.000 0.535 33 Y N 4.755 125.246 120.300 0.319 0.000 2.726 33 Y HA 0.448 4.998 4.550 -0.000 0.000 0.367 33 Y C 0.142 176.336 175.900 0.490 0.000 1.038 33 Y CA -1.332 56.995 58.100 0.378 0.000 1.174 33 Y CB -0.792 37.910 38.460 0.403 0.000 1.265 33 Y HN 0.798 nan 8.280 nan 0.000 0.622 34 S N -0.514 115.644 115.700 0.763 0.000 2.655 34 S HA 0.235 4.705 4.470 -0.000 0.000 0.266 34 S C -1.040 173.646 174.600 0.143 0.000 1.149 34 S CA -1.029 57.435 58.200 0.440 0.000 0.818 34 S CB 0.806 64.042 63.200 0.060 0.000 1.130 34 S HN 0.341 nan 8.310 nan 0.000 0.476 35 C N 2.301 121.360 119.300 -0.401 0.000 2.633 35 C HA 0.622 5.082 4.460 -0.000 0.000 0.415 35 C C 1.155 175.980 174.990 -0.276 0.000 1.393 35 C CA 0.575 59.084 59.018 -0.849 0.000 1.700 35 C CB -1.664 25.452 27.740 -1.041 0.000 2.541 35 C HN 1.056 nan 8.230 nan 0.000 0.603 36 A N 5.299 127.986 122.820 -0.222 0.000 2.257 36 A HA 0.567 4.886 4.320 -0.000 0.000 0.289 36 A C -0.979 176.542 177.584 -0.104 0.000 1.095 36 A CA -0.303 51.638 52.037 -0.160 0.000 0.836 36 A CB 0.287 19.116 19.000 -0.285 0.000 1.111 36 A HN 1.052 nan 8.150 nan 0.000 0.497 37 Y N 0.494 120.566 120.300 -0.381 0.000 2.447 37 Y HA 0.533 5.083 4.550 -0.000 0.000 0.325 37 Y C -1.336 174.335 175.900 -0.381 0.000 0.976 37 Y CA -1.864 55.976 58.100 -0.434 0.000 1.280 37 Y CB 0.469 38.720 38.460 -0.349 0.000 1.104 37 Y HN 0.433 nan 8.280 nan 0.000 0.486 38 F N 5.275 125.129 119.950 -0.160 0.000 2.661 38 F HA 0.174 4.700 4.527 -0.000 0.000 0.356 38 F C 1.590 177.167 175.800 -0.372 0.000 1.244 38 F CA 0.038 57.960 58.000 -0.130 0.000 1.290 38 F CB 0.065 39.111 39.000 0.076 0.000 1.677 38 F HN 0.638 nan 8.300 nan 0.000 0.649 39 E N 1.597 121.348 120.200 -0.749 0.000 2.070 39 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 39 E C 0.620 177.070 176.600 -0.251 0.000 1.004 39 E CA 1.242 57.179 56.400 -0.772 0.000 0.805 39 E CB 0.320 29.663 29.700 -0.595 0.000 0.744 39 E HN 0.437 nan 8.360 nan 0.000 0.451 40 R N 0.167 120.585 120.500 -0.136 0.000 2.514 40 R HA 0.138 4.477 4.340 -0.000 0.000 0.301 40 R C -0.192 176.130 176.300 0.036 0.000 0.962 40 R CA -0.333 55.744 56.100 -0.038 0.000 0.882 40 R CB 1.197 31.478 30.300 -0.031 0.000 1.143 40 R HN 0.041 nan 8.270 nan 0.000 0.452 41 D N 0.697 121.118 120.400 0.034 0.000 2.311 41 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 41 D C 0.432 176.769 176.300 0.061 0.000 0.972 41 D CA 1.491 55.517 54.000 0.043 0.000 0.887 41 D CB 0.172 40.968 40.800 -0.007 0.000 0.915 41 D HN 0.498 nan 8.370 nan 0.000 0.497 45 L N 0.963 122.247 121.223 0.101 0.000 2.042 45 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 45 L C 2.786 179.639 176.870 -0.030 0.000 1.076 45 L CA 2.527 57.401 54.840 0.056 0.000 0.749 45 L CB -0.893 41.264 42.059 0.162 0.000 0.893 45 L HN 0.908 nan 8.230 nan 0.000 0.432 46 Q N -0.533 119.275 119.800 0.013 0.000 2.050 46 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 46 Q C 2.022 177.998 176.000 -0.039 0.000 0.980 46 Q CA 2.224 58.031 55.803 0.007 0.000 0.840 46 Q CB -0.166 28.585 28.738 0.022 0.000 0.898 46 Q HN 0.689 nan 8.270 nan 0.000 0.424 47 E N 0.087 120.251 120.200 -0.060 0.000 2.110 47 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 47 E C 1.928 178.434 176.600 -0.157 0.000 0.988 47 E CA 0.928 57.279 56.400 -0.081 0.000 0.804 47 E CB -0.173 29.487 29.700 -0.068 0.000 0.745 47 E HN 0.493 nan 8.360 nan 0.000 0.458 48 A N 1.239 123.880 122.820 -0.298 0.000 1.969 48 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 48 A C 2.109 179.515 177.584 -0.297 0.000 1.169 48 A CA 1.057 52.784 52.037 -0.516 0.000 0.635 48 A CB -0.169 18.048 19.000 -1.305 0.000 0.810 48 A HN 0.090 nan 8.150 nan 0.000 0.445 49 Q N -0.494 119.202 119.800 -0.173 0.000 2.123 49 Q HA -0.047 4.293 4.340 -0.000 0.000 0.199 49 Q C 2.049 178.037 176.000 -0.021 0.000 0.966 49 Q CA 0.853 56.622 55.803 -0.057 0.000 0.845 49 Q CB -0.304 28.450 28.738 0.027 0.000 0.907 49 Q HN 0.620 nan 8.270 nan 0.000 0.439 50 I N 0.574 121.131 120.570 -0.022 0.000 2.315 50 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 50 I C 2.225 178.355 176.117 0.022 0.000 1.117 50 I CA 0.976 62.283 61.300 0.011 0.000 1.404 50 I CB -1.383 36.622 38.000 0.009 0.000 1.071 50 I HN -0.003 nan 8.210 nan 0.000 0.419 51 A N 0.780 123.599 122.820 -0.002 0.000 1.933 51 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 51 A C 2.421 180.091 177.584 0.145 0.000 1.175 51 A CA 1.540 53.613 52.037 0.060 0.000 0.628 51 A CB -0.443 18.539 19.000 -0.029 0.000 0.814 51 A HN 0.269 nan 8.150 nan 0.000 0.444 52 K N 0.245 120.690 120.400 0.075 0.000 2.062 52 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 52 K C 1.796 178.391 176.600 -0.010 0.000 1.051 52 K CA 1.378 57.680 56.287 0.024 0.000 0.941 52 K CB -0.398 32.097 32.500 -0.008 0.000 0.719 52 K HN 0.520 nan 8.250 nan 0.000 0.440 53 I N 1.569 122.141 120.570 0.004 0.000 2.226 53 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 53 I C 1.815 177.937 176.117 0.009 0.000 1.100 53 I CA 1.337 62.637 61.300 -0.001 0.000 1.374 53 I CB -0.277 37.739 38.000 0.026 0.000 1.057 53 I HN 0.122 nan 8.210 nan 0.000 0.413 54 D N 0.599 121.036 120.400 0.061 0.000 2.144 54 D HA -0.150 4.489 4.640 -0.000 0.000 0.200 54 D C 2.028 178.353 176.300 0.042 0.000 0.978 54 D CA 0.999 55.065 54.000 0.109 0.000 0.833 54 D CB -0.226 40.664 40.800 0.150 0.000 0.961 54 D HN 0.178 nan 8.370 nan 0.000 0.470 55 L N 0.933 122.160 121.223 0.007 0.000 2.042 55 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 55 L C 2.084 178.898 176.870 -0.093 0.000 1.076 55 L CA 1.903 56.699 54.840 -0.073 0.000 0.749 55 L CB -0.668 41.250 42.059 -0.235 0.000 0.893 55 L HN -0.035 nan 8.230 nan 0.000 0.432 56 A N -0.507 122.263 122.820 -0.083 0.000 1.855 56 A HA -0.108 4.211 4.320 -0.000 0.000 0.215 56 A C 2.226 179.744 177.584 -0.110 0.000 1.191 56 A CA 1.799 53.788 52.037 -0.080 0.000 0.613 56 A CB -0.945 18.019 19.000 -0.059 0.000 0.829 56 A HN 0.474 nan 8.150 nan 0.000 0.442 57 L N -0.493 120.636 121.223 -0.157 0.000 2.191 57 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 57 L C 2.568 179.268 176.870 -0.283 0.000 1.103 57 L CA 0.899 55.557 54.840 -0.303 0.000 0.769 57 L CB -0.666 41.054 42.059 -0.565 0.000 0.908 57 L HN 0.518 nan 8.230 nan 0.000 0.438 58 G N -0.216 108.506 108.800 -0.130 0.000 2.679 58 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.212 58 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.212 58 G C 1.507 176.390 174.900 -0.029 0.000 1.137 58 G CA 0.086 45.172 45.100 -0.024 0.000 0.787 58 G HN 0.344 nan 8.290 nan 0.000 0.534 59 K N -0.361 120.005 120.400 -0.057 0.000 2.374 59 K HA 0.329 4.649 4.320 -0.000 0.000 0.196 59 K C 1.397 177.976 176.600 -0.035 0.000 1.023 59 K CA -0.154 56.108 56.287 -0.040 0.000 1.103 59 K CB 0.337 32.807 32.500 -0.050 0.000 0.848 59 K HN 0.250 nan 8.250 nan 0.000 0.528 60 L N 0.034 121.224 121.223 -0.055 0.000 2.607 60 L HA 0.197 4.537 4.340 -0.000 0.000 0.228 60 L C 0.795 177.651 176.870 -0.024 0.000 1.123 60 L CA -0.079 54.734 54.840 -0.044 0.000 0.890 60 L CB 0.112 42.126 42.059 -0.075 0.000 1.103 60 L HN 0.266 nan 8.230 nan 0.000 0.468 61 G N 1.624 110.417 108.800 -0.011 0.000 2.323 61 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.292 61 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.292 61 G C 0.198 175.108 174.900 0.017 0.000 1.040 61 G CA -0.047 45.060 45.100 0.012 0.000 0.942 61 G HN 0.256 nan 8.290 nan 0.000 0.506 62 L N -0.571 120.659 121.223 0.011 0.000 2.483 62 L HA 0.348 4.688 4.340 -0.000 0.000 0.276 62 L C 0.640 177.554 176.870 0.074 0.000 1.213 62 L CA 0.199 55.056 54.840 0.029 0.000 0.843 62 L CB 0.587 42.646 42.059 -0.000 0.000 1.107 62 L HN 0.254 nan 8.230 nan 0.000 0.487 63 Q N 1.911 121.749 119.800 0.063 0.000 2.379 63 Q HA 0.424 4.764 4.340 -0.000 0.000 0.278 63 Q C -2.409 173.627 176.000 0.060 0.000 1.068 63 Q CA -1.998 53.842 55.803 0.061 0.000 0.816 63 Q CB 1.966 30.729 28.738 0.041 0.000 1.387 63 Q HN 0.291 nan 8.270 nan 0.000 0.413 64 P HA 0.243 nan 4.420 nan 0.000 0.262 64 P C 0.123 177.447 177.300 0.039 0.000 1.182 64 P CA 1.093 64.222 63.100 0.049 0.000 0.761 64 P CB 0.294 32.016 31.700 0.037 0.000 0.795 68 L N 4.261 125.494 121.223 0.017 0.000 2.289 68 L HA 0.865 5.205 4.340 -0.000 0.000 0.285 68 L C -1.009 175.850 176.870 -0.019 0.000 1.049 68 L CA -0.709 54.129 54.840 -0.004 0.000 0.804 68 L CB 1.025 43.070 42.059 -0.024 0.000 1.195 68 L HN 0.631 nan 8.230 nan 0.000 0.428 69 L N 4.955 126.159 121.223 -0.031 0.000 2.272 69 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 69 L C -0.952 175.872 176.870 -0.077 0.000 1.032 69 L CA 0.085 54.872 54.840 -0.089 0.000 0.810 69 L CB 1.040 43.041 42.059 -0.096 0.000 1.205 69 L HN 0.659 nan 8.230 nan 0.000 0.422 70 D N 4.469 124.814 120.400 -0.092 0.000 2.427 70 D HA 0.201 4.841 4.640 -0.000 0.000 0.226 70 D C -0.959 175.308 176.300 -0.055 0.000 1.076 70 D CA -0.211 53.753 54.000 -0.061 0.000 0.849 70 D CB 1.301 42.068 40.800 -0.056 0.000 1.052 70 D HN 0.307 nan 8.370 nan 0.000 0.515 71 V N 3.610 123.527 119.914 0.005 0.000 2.372 71 V HA 0.493 4.613 4.120 -0.000 0.000 0.261 71 V C 1.209 177.342 176.094 0.065 0.000 1.055 71 V CA 0.202 62.549 62.300 0.080 0.000 0.930 71 V CB 0.636 32.594 31.823 0.226 0.000 1.031 71 V HN 0.850 nan 8.190 nan 0.000 0.479 72 G N 3.853 112.660 108.800 0.011 0.000 2.520 72 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.264 72 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.264 72 G C 0.599 175.420 174.900 -0.131 0.000 1.140 72 G CA -0.071 44.986 45.100 -0.070 0.000 1.012 72 G HN 1.284 nan 8.290 nan 0.000 0.511 73 C N -0.300 118.925 119.300 -0.124 0.000 2.466 73 C HA 0.472 4.932 4.460 -0.000 0.000 0.283 73 C C 2.639 177.541 174.990 -0.146 0.000 1.472 73 C CA 0.514 59.467 59.018 -0.109 0.000 1.765 73 C CB -1.446 26.247 27.740 -0.077 0.000 1.724 73 C HN 2.487 nan 8.230 nan 0.000 0.560 74 G N 0.273 108.898 108.800 -0.291 0.000 2.614 74 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.303 74 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.303 74 G C 0.311 174.961 174.900 -0.417 0.000 1.270 74 G CA 0.534 45.362 45.100 -0.453 0.000 0.988 74 G HN 0.592 nan 8.290 nan 0.000 0.551 75 W N 2.651 123.942 121.300 -0.016 0.000 3.447 75 W HA 0.388 5.048 4.660 0.000 0.000 0.348 75 W C 1.849 178.448 176.519 0.133 0.000 1.220 75 W CA 0.620 57.988 57.345 0.038 0.000 1.809 75 W CB -0.851 28.538 29.460 -0.117 0.000 1.040 75 W HN 1.820 nan 8.180 nan 0.000 0.735 76 G N 0.417 109.324 108.800 0.178 0.000 2.184 76 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.264 76 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.264 76 G C 1.342 176.315 174.900 0.122 0.000 0.975 76 G CA 0.595 45.774 45.100 0.132 0.000 0.642 76 G HN 0.343 nan 8.290 nan 0.000 0.536 77 A N -0.457 122.449 122.820 0.143 0.000 1.908 77 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 77 A C 1.906 179.536 177.584 0.076 0.000 1.181 77 A CA 2.452 54.557 52.037 0.112 0.000 0.627 77 A CB -0.686 18.385 19.000 0.118 0.000 0.818 77 A HN 0.875 nan 8.150 nan 0.000 0.445 82 A N 1.010 123.923 122.820 0.154 0.000 1.902 82 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 82 A C 1.838 179.538 177.584 0.192 0.000 1.181 82 A CA 1.886 54.024 52.037 0.168 0.000 0.623 82 A CB -0.530 18.481 19.000 0.019 0.000 0.818 82 A HN 0.111 nan 8.150 nan 0.000 0.443 83 V N -0.152 119.830 119.914 0.113 0.000 2.223 83 V HA -0.276 3.844 4.120 -0.000 0.000 0.244 83 V C 2.498 178.640 176.094 0.080 0.000 1.045 83 V CA 2.502 64.853 62.300 0.085 0.000 1.000 83 V CB -0.921 30.936 31.823 0.056 0.000 0.635 83 V HN 0.647 nan 8.190 nan 0.000 0.445 84 E N -0.403 119.838 120.200 0.069 0.000 2.051 84 E HA -0.179 4.170 4.350 -0.000 0.000 0.192 84 E C 2.362 178.967 176.600 0.008 0.000 0.991 84 E CA 1.048 57.470 56.400 0.037 0.000 0.799 84 E CB -0.126 29.592 29.700 0.031 0.000 0.748 84 E HN 0.260 nan 8.360 nan 0.000 0.449 85 K N -0.378 120.031 120.400 0.014 0.000 2.098 85 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 85 K C 1.366 177.771 176.600 -0.325 0.000 1.051 85 K CA 1.057 57.240 56.287 -0.174 0.000 0.957 85 K CB 0.125 32.471 32.500 -0.256 0.000 0.738 85 K HN 0.242 nan 8.250 nan 0.000 0.447 86 Y N 0.182 120.487 120.300 0.008 0.000 2.467 86 Y HA 0.109 4.659 4.550 -0.000 0.000 0.250 86 Y C 0.073 175.978 175.900 0.009 0.000 1.155 86 Y CA -0.600 57.505 58.100 0.008 0.000 1.249 86 Y CB 0.293 38.758 38.460 0.008 0.000 1.146 86 Y HN 0.118 nan 8.280 nan 0.000 0.524 87 D N 0.630 121.103 120.400 0.122 0.000 2.772 87 D HA -0.152 4.488 4.640 -0.000 0.000 0.233 87 D C -0.612 175.736 176.300 0.080 0.000 1.143 87 D CA 0.842 54.888 54.000 0.077 0.000 0.700 87 D CB -0.959 39.868 40.800 0.046 0.000 1.076 87 D HN 0.177 nan 8.370 nan 0.000 0.430 88 V N -2.212 117.759 119.914 0.094 0.000 2.732 88 V HA 0.667 4.787 4.120 -0.000 0.000 0.310 88 V C 0.681 176.806 176.094 0.051 0.000 1.053 88 V CA -0.977 61.363 62.300 0.066 0.000 0.957 88 V CB 1.905 33.763 31.823 0.057 0.000 1.018 88 V HN 0.175 nan 8.190 nan 0.000 0.452 89 N N 0.853 119.578 118.700 0.042 0.000 2.467 89 N HA 0.659 5.398 4.740 -0.000 0.000 0.262 89 N C -0.520 175.010 175.510 0.033 0.000 1.234 89 N CA -0.253 52.820 53.050 0.038 0.000 0.952 89 N CB 1.636 40.147 38.487 0.040 0.000 1.158 89 N HN 0.961 nan 8.380 nan 0.000 0.463 90 V N -2.307 117.624 119.914 0.030 0.000 3.049 90 V HA 0.761 4.881 4.120 -0.000 0.000 0.309 90 V C -1.037 175.063 176.094 0.010 0.000 1.148 90 V CA -0.851 61.458 62.300 0.015 0.000 0.990 90 V CB 1.829 33.658 31.823 0.009 0.000 1.039 90 V HN 0.304 nan 8.190 nan 0.000 0.430 91 V N 2.071 121.972 119.914 -0.022 0.000 2.525 91 V HA 0.872 4.992 4.120 -0.000 0.000 0.299 91 V C 0.569 176.589 176.094 -0.122 0.000 1.034 91 V CA 0.279 62.545 62.300 -0.058 0.000 0.863 91 V CB 1.600 33.377 31.823 -0.075 0.000 0.999 91 V HN 1.393 nan 8.190 nan 0.000 0.423 92 G N 4.292 113.036 108.800 -0.093 0.000 2.461 92 G HA2 0.708 4.668 3.960 -0.000 0.000 0.323 92 G HA3 0.708 4.668 3.960 -0.000 0.000 0.323 92 G C -1.561 173.276 174.900 -0.104 0.000 1.229 92 G CA -0.517 44.525 45.100 -0.096 0.000 0.941 92 G HN 0.390 nan 8.290 nan 0.000 0.477 93 L N 1.045 122.201 121.223 -0.112 0.000 2.346 93 L HA 0.824 5.164 4.340 -0.000 0.000 0.276 93 L C 0.398 177.228 176.870 -0.067 0.000 1.006 93 L CA -0.698 54.095 54.840 -0.078 0.000 0.817 93 L CB 1.978 43.990 42.059 -0.078 0.000 1.272 93 L HN 0.592 nan 8.230 nan 0.000 0.421 94 T N 2.668 117.186 114.554 -0.059 0.000 2.932 94 T HA 0.509 4.859 4.350 -0.000 0.000 0.318 94 T C 0.356 175.028 174.700 -0.047 0.000 1.265 94 T CA -0.453 61.585 62.100 -0.103 0.000 1.036 94 T CB 0.837 69.606 68.868 -0.165 0.000 1.209 94 T HN 0.461 nan 8.240 nan 0.000 0.484 95 L N 2.048 123.224 121.223 -0.077 0.000 2.607 95 L HA 0.338 4.678 4.340 -0.000 0.000 0.228 95 L C 1.223 178.178 176.870 0.141 0.000 1.123 95 L CA -0.096 54.763 54.840 0.032 0.000 0.890 95 L CB 0.418 42.390 42.059 -0.145 0.000 1.103 95 L HN 0.526 nan 8.230 nan 0.000 0.468 96 S N 0.205 115.914 115.700 0.015 0.000 2.489 96 S HA 0.184 4.654 4.470 -0.000 0.000 0.277 96 S C 1.108 175.736 174.600 0.046 0.000 1.230 96 S CA -0.561 57.662 58.200 0.038 0.000 1.053 96 S CB 1.170 64.322 63.200 -0.081 0.000 0.955 96 S HN 0.170 nan 8.310 nan 0.000 0.488 97 K N 3.769 124.224 120.400 0.091 0.000 2.025 97 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 97 K C 1.507 178.162 176.600 0.093 0.000 1.049 97 K CA 1.399 57.734 56.287 0.079 0.000 0.933 97 K CB -0.219 32.326 32.500 0.075 0.000 0.714 97 K HN 0.557 nan 8.250 nan 0.000 0.438 98 N N 1.379 120.158 118.700 0.132 0.000 2.120 98 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 98 N C 1.786 177.419 175.510 0.205 0.000 1.024 98 N CA 1.255 54.425 53.050 0.201 0.000 0.852 98 N CB -0.186 38.478 38.487 0.295 0.000 1.003 98 N HN 0.313 nan 8.380 nan 0.000 0.424 99 Q N 0.361 120.168 119.800 0.013 0.000 2.079 99 Q HA 0.067 4.406 4.340 -0.000 0.000 0.200 99 Q C 2.131 178.134 176.000 0.005 0.000 0.974 99 Q CA 1.361 57.051 55.803 -0.188 0.000 0.840 99 Q CB -0.152 28.200 28.738 -0.644 0.000 0.898 99 Q HN 0.385 nan 8.270 nan 0.000 0.430 100 A N 1.707 124.529 122.820 0.003 0.000 1.883 100 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 100 A C 1.705 179.332 177.584 0.072 0.000 1.186 100 A CA 1.894 53.949 52.037 0.031 0.000 0.624 100 A CB -0.858 18.162 19.000 0.033 0.000 0.822 100 A HN 0.420 nan 8.150 nan 0.000 0.444 101 N N -1.886 116.873 118.700 0.099 0.000 2.120 101 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 101 N C 1.843 177.435 175.510 0.137 0.000 1.024 101 N CA 1.387 54.500 53.050 0.106 0.000 0.852 101 N CB -0.283 38.273 38.487 0.114 0.000 1.003 101 N HN 0.763 nan 8.380 nan 0.000 0.424 102 H N 0.695 119.840 119.070 0.124 0.000 2.321 102 H HA -0.007 4.549 4.556 -0.000 0.000 0.300 102 H C 1.896 177.297 175.328 0.122 0.000 1.087 102 H CA 1.367 57.511 56.048 0.162 0.000 1.319 102 H CB -0.220 29.737 29.762 0.325 0.000 1.379 102 H HN -0.069 nan 8.280 nan 0.000 0.501 103 V N 0.551 120.547 119.914 0.138 0.000 2.407 103 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 103 V C 2.433 178.522 176.094 -0.008 0.000 1.055 103 V CA 1.958 64.288 62.300 0.051 0.000 1.049 103 V CB -0.600 31.268 31.823 0.074 0.000 0.662 103 V HN 0.428 nan 8.190 nan 0.000 0.455 104 Q N 0.382 120.187 119.800 0.009 0.000 2.170 104 Q HA -0.251 4.089 4.340 -0.000 0.000 0.203 104 Q C 2.214 178.201 176.000 -0.021 0.000 0.976 104 Q CA 2.043 57.848 55.803 0.004 0.000 0.858 104 Q CB -0.400 28.350 28.738 0.019 0.000 0.907 104 Q HN 0.745 nan 8.270 nan 0.000 0.433 105 Q N -0.794 118.974 119.800 -0.054 0.000 2.123 105 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 105 Q C 1.905 177.853 176.000 -0.087 0.000 0.966 105 Q CA 1.076 56.835 55.803 -0.073 0.000 0.845 105 Q CB -0.035 28.641 28.738 -0.103 0.000 0.907 105 Q HN 0.494 nan 8.270 nan 0.000 0.439 106 L N -0.148 120.999 121.223 -0.126 0.000 2.083 106 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 106 L C 2.384 179.234 176.870 -0.033 0.000 1.083 106 L CA 0.704 55.493 54.840 -0.084 0.000 0.752 106 L CB -0.429 41.585 42.059 -0.074 0.000 0.899 106 L HN 0.134 nan 8.230 nan 0.000 0.433 107 V N 0.170 120.071 119.914 -0.022 0.000 2.358 107 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 107 V C 2.773 178.864 176.094 -0.004 0.000 1.047 107 V CA 1.778 64.076 62.300 -0.004 0.000 1.035 107 V CB -0.750 31.075 31.823 0.004 0.000 0.658 107 V HN 0.468 nan 8.190 nan 0.000 0.452 108 A N 0.230 123.045 122.820 -0.009 0.000 1.933 108 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 108 A C 1.881 179.462 177.584 -0.005 0.000 1.175 108 A CA 1.879 53.913 52.037 -0.005 0.000 0.628 108 A CB -0.480 18.516 19.000 -0.006 0.000 0.814 108 A HN 0.611 nan 8.150 nan 0.000 0.444 109 N N -0.094 118.599 118.700 -0.012 0.000 2.336 109 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 109 N C 0.284 175.791 175.510 -0.004 0.000 1.113 109 N CA 0.275 53.320 53.050 -0.008 0.000 0.858 109 N CB 0.186 38.664 38.487 -0.014 0.000 0.970 109 N HN 0.331 nan 8.380 nan 0.000 0.471 110 S N 1.017 116.716 115.700 -0.001 0.000 2.564 110 S HA 0.047 4.517 4.470 -0.000 0.000 0.278 110 S C 0.801 175.405 174.600 0.006 0.000 1.333 110 S CA -0.269 57.934 58.200 0.004 0.000 1.048 110 S CB 0.765 63.970 63.200 0.008 0.000 0.900 110 S HN 0.160 nan 8.310 nan 0.000 0.505 111 E N 2.807 123.012 120.200 0.007 0.000 2.481 111 E HA 0.191 4.541 4.350 -0.000 0.000 0.198 111 E C 0.026 176.631 176.600 0.009 0.000 1.027 111 E CA -0.141 56.263 56.400 0.007 0.000 0.900 111 E CB -0.327 29.377 29.700 0.006 0.000 0.993 111 E HN 0.587 nan 8.360 nan 0.000 0.482 112 N N 0.556 119.263 118.700 0.012 0.000 2.529 112 N HA 0.139 4.879 4.740 -0.000 0.000 0.278 112 N C 0.436 175.955 175.510 0.015 0.000 1.146 112 N CA -0.211 52.848 53.050 0.014 0.000 0.980 112 N CB 0.686 39.184 38.487 0.019 0.000 1.124 112 N HN -0.014 nan 8.380 nan 0.000 0.458 113 L N 1.256 122.488 121.223 0.015 0.000 2.395 113 L HA 0.087 4.427 4.340 -0.000 0.000 0.218 113 L C 1.092 177.973 176.870 0.019 0.000 1.130 113 L CA 0.391 55.240 54.840 0.016 0.000 0.826 113 L CB -0.314 41.753 42.059 0.014 0.000 0.941 113 L HN 0.471 nan 8.230 nan 0.000 0.451 114 R N 0.750 121.263 120.500 0.023 0.000 2.784 114 R HA 0.036 4.376 4.340 -0.000 0.000 0.266 114 R C 0.419 176.735 176.300 0.027 0.000 1.044 114 R CA 0.091 56.207 56.100 0.027 0.000 1.151 114 R CB 0.316 30.636 30.300 0.033 0.000 1.037 114 R HN -0.051 nan 8.270 nan 0.000 0.478 115 S N 1.222 116.940 115.700 0.030 0.000 2.505 115 S HA 0.211 4.681 4.470 -0.000 0.000 0.276 115 S C -0.689 173.930 174.600 0.032 0.000 1.274 115 S CA -0.417 57.802 58.200 0.031 0.000 1.053 115 S CB 0.176 63.397 63.200 0.035 0.000 0.919 115 S HN 0.333 nan 8.310 nan 0.000 0.490 116 K N 4.226 124.643 120.400 0.030 0.000 2.507 116 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 116 K C -0.925 175.692 176.600 0.028 0.000 0.943 116 K CA -0.748 55.555 56.287 0.027 0.000 0.794 116 K CB 2.084 34.598 32.500 0.023 0.000 1.188 116 K HN 0.522 nan 8.250 nan 0.000 0.428 117 R N 1.236 121.753 120.500 0.029 0.000 2.673 117 R HA 0.571 4.910 4.340 -0.000 0.000 0.281 117 R C -1.558 174.753 176.300 0.019 0.000 0.991 117 R CA -1.079 55.041 56.100 0.033 0.000 0.896 117 R CB 2.583 32.917 30.300 0.057 0.000 1.201 117 R HN 0.352 nan 8.270 nan 0.000 0.457 118 V N 4.760 124.687 119.914 0.021 0.000 2.588 118 V HA 0.601 4.721 4.120 -0.000 0.000 0.304 118 V C -1.462 174.647 176.094 0.025 0.000 1.042 118 V CA -0.672 61.634 62.300 0.010 0.000 0.877 118 V CB 1.804 33.633 31.823 0.010 0.000 0.996 118 V HN 0.578 nan 8.190 nan 0.000 0.425 119 L N 6.306 127.543 121.223 0.022 0.000 2.386 119 L HA 0.536 4.876 4.340 -0.000 0.000 0.271 119 L C -0.756 176.147 176.870 0.055 0.000 0.993 119 L CA -0.834 54.037 54.840 0.052 0.000 0.819 119 L CB 1.995 44.107 42.059 0.088 0.000 1.294 119 L HN 0.561 nan 8.230 nan 0.000 0.414 120 L N 3.859 125.127 121.223 0.076 0.000 2.395 120 L HA 0.687 5.026 4.340 -0.000 0.000 0.268 120 L C -0.072 176.918 176.870 0.199 0.000 1.223 120 L CA 0.314 55.224 54.840 0.117 0.000 1.093 120 L CB -0.586 41.526 42.059 0.088 0.000 1.349 120 L HN 0.701 nan 8.230 nan 0.000 0.427 121 A N 2.282 125.198 122.820 0.160 0.000 2.608 121 A HA 0.790 5.110 4.320 -0.000 0.000 0.292 121 A C -0.296 177.278 177.584 -0.017 0.000 1.066 121 A CA -0.211 51.913 52.037 0.146 0.000 0.676 121 A CB 0.485 19.571 19.000 0.143 0.000 1.277 121 A HN 0.643 nan 8.150 nan 0.000 0.413 122 G N -0.326 108.378 108.800 -0.160 0.000 2.488 122 G HA2 0.468 4.428 3.960 -0.000 0.000 0.318 122 G HA3 0.468 4.428 3.960 -0.000 0.000 0.318 122 G C 0.898 175.700 174.900 -0.162 0.000 1.188 122 G CA 0.005 44.932 45.100 -0.289 0.000 0.944 122 G HN 1.315 nan 8.290 nan 0.000 0.495 123 W N 0.012 121.273 121.300 -0.066 0.000 2.387 123 W HA -0.077 4.582 4.660 -0.001 0.000 0.272 123 W C 0.954 177.508 176.519 0.059 0.000 1.224 123 W CA 0.932 58.297 57.345 0.033 0.000 1.210 123 W CB -0.397 29.090 29.460 0.044 0.000 1.125 123 W HN 0.550 nan 8.180 nan 0.000 0.572 124 E N 0.940 120.721 120.200 -0.698 0.000 2.331 124 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 124 E C 1.684 178.176 176.600 -0.179 0.000 1.008 124 E CA 1.648 57.669 56.400 -0.633 0.000 0.843 124 E CB -0.335 28.842 29.700 -0.873 0.000 0.761 124 E HN 0.522 nan 8.360 nan 0.000 0.507 125 Q N -0.992 118.769 119.800 -0.066 0.000 2.171 125 Q HA 0.185 4.524 4.340 -0.000 0.000 0.218 125 Q C -0.636 175.440 176.000 0.128 0.000 0.822 125 Q CA -0.369 55.448 55.803 0.023 0.000 0.987 125 Q CB 0.608 29.360 28.738 0.023 0.000 1.144 125 Q HN 0.123 nan 8.270 nan 0.000 0.494 126 F N 1.821 121.797 119.950 0.043 0.000 2.385 126 F HA 0.295 4.821 4.527 -0.001 0.000 0.360 126 F C -0.373 175.472 175.800 0.075 0.000 1.122 126 F CA -0.855 57.186 58.000 0.069 0.000 1.090 126 F CB 1.093 40.155 39.000 0.104 0.000 1.150 126 F HN -0.179 nan 8.300 nan 0.000 0.472 127 D N 5.270 125.371 120.400 -0.498 0.000 2.739 127 D HA 0.175 4.815 4.640 -0.000 0.000 0.335 127 D C -1.006 175.014 176.300 -0.467 0.000 1.216 127 D CA 0.046 53.847 54.000 -0.331 0.000 0.808 127 D CB 0.166 40.873 40.800 -0.154 0.000 1.121 127 D HN 0.636 nan 8.370 nan 0.000 0.499 128 E N 0.665 120.415 120.200 -0.751 0.000 2.248 128 E HA 0.425 4.774 4.350 -0.000 0.000 0.267 128 E C -2.507 174.012 176.600 -0.135 0.000 0.877 128 E CA -2.140 53.981 56.400 -0.465 0.000 0.759 128 E CB 2.421 31.767 29.700 -0.590 0.000 1.182 128 E HN 0.045 nan 8.360 nan 0.000 0.418 129 P HA 0.019 nan 4.420 nan 0.000 0.271 129 P C -0.968 176.384 177.300 0.087 0.000 1.216 129 P CA -0.214 62.898 63.100 0.020 0.000 0.776 129 P CB 0.596 32.295 31.700 -0.001 0.000 0.881 130 V N -0.830 119.145 119.914 0.102 0.000 3.130 130 V HA 0.480 4.600 4.120 -0.000 0.000 0.310 130 V C 0.148 176.278 176.094 0.059 0.000 1.158 130 V CA -0.577 61.790 62.300 0.112 0.000 1.029 130 V CB 2.369 34.291 31.823 0.165 0.000 1.057 130 V HN 0.241 nan 8.190 nan 0.000 0.436 131 D N 0.504 120.932 120.400 0.046 0.000 2.201 131 D HA 0.177 4.817 4.640 -0.000 0.000 0.209 131 D C 0.566 176.878 176.300 0.021 0.000 0.961 131 D CA 1.066 55.082 54.000 0.026 0.000 0.861 131 D CB 0.327 41.141 40.800 0.023 0.000 0.997 131 D HN 0.457 nan 8.370 nan 0.000 0.486 132 R N -0.220 120.293 120.500 0.021 0.000 2.739 132 R HA 0.597 4.937 4.340 -0.000 0.000 0.271 132 R C -0.747 175.558 176.300 0.008 0.000 1.010 132 R CA -0.611 55.496 56.100 0.012 0.000 0.897 132 R CB 2.029 32.325 30.300 -0.007 0.000 1.236 132 R HN -0.081 nan 8.270 nan 0.000 0.466 133 I N 0.488 121.060 120.570 0.003 0.000 2.647 133 I HA 0.491 4.660 4.170 -0.000 0.000 0.295 133 I C -0.718 175.388 176.117 -0.018 0.000 1.078 133 I CA -1.203 60.094 61.300 -0.005 0.000 1.048 133 I CB 2.605 40.606 38.000 0.002 0.000 1.239 133 I HN 0.121 nan 8.210 nan 0.000 0.421 134 V N 4.129 124.032 119.914 -0.019 0.000 2.760 134 V HA 0.700 4.820 4.120 -0.000 0.000 0.309 134 V C -1.124 174.967 176.094 -0.005 0.000 1.077 134 V CA -0.031 62.254 62.300 -0.025 0.000 0.910 134 V CB 2.224 34.015 31.823 -0.053 0.000 1.008 134 V HN 0.769 nan 8.190 nan 0.000 0.424 135 S N 6.735 122.436 115.700 0.001 0.000 2.750 135 S HA 0.666 5.136 4.470 -0.000 0.000 0.276 135 S C -1.258 173.322 174.600 -0.032 0.000 1.165 135 S CA -0.463 57.739 58.200 0.005 0.000 1.047 135 S CB 0.797 64.040 63.200 0.071 0.000 1.056 135 S HN 0.628 nan 8.310 nan 0.000 0.481 136 I N 4.046 124.563 120.570 -0.088 0.000 2.411 136 I HA 0.496 4.666 4.170 -0.000 0.000 0.284 136 I C 1.082 177.106 176.117 -0.155 0.000 1.012 136 I CA -0.379 60.809 61.300 -0.186 0.000 1.119 136 I CB 1.498 39.288 38.000 -0.349 0.000 1.261 136 I HN 0.964 nan 8.210 nan 0.000 0.448 137 G N 4.260 113.025 108.800 -0.059 0.000 2.153 137 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.252 137 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.252 137 G C 0.705 175.538 174.900 -0.112 0.000 0.994 137 G CA 0.562 45.639 45.100 -0.037 0.000 0.698 137 G HN 0.791 nan 8.290 nan 0.000 0.521 138 A N -0.973 121.742 122.820 -0.174 0.000 2.055 138 A HA 0.591 4.910 4.320 -0.000 0.000 0.205 138 A C 1.686 178.800 177.584 -0.784 0.000 1.235 138 A CA 1.284 53.182 52.037 -0.231 0.000 0.822 138 A CB -0.154 18.791 19.000 -0.092 0.000 0.903 138 A HN 0.972 nan 8.150 nan 0.000 0.473 139 F N 2.017 121.263 119.950 -1.174 0.000 2.192 139 F HA -0.234 4.294 4.527 0.000 0.000 0.301 139 F C 1.783 177.035 175.800 -0.914 0.000 1.079 139 F CA 2.238 59.250 58.000 -1.647 0.000 1.303 139 F CB -0.068 38.427 39.000 -0.842 0.000 1.024 139 F HN 0.315 nan 8.300 nan 0.000 0.494 140 E N -1.326 118.584 120.200 -0.482 0.000 2.333 140 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 140 E C 1.673 177.995 176.600 -0.464 0.000 1.007 140 E CA 1.109 57.273 56.400 -0.393 0.000 0.845 140 E CB -0.371 29.091 29.700 -0.396 0.000 0.766 140 E HN 0.531 nan 8.360 nan 0.000 0.507 141 H N -1.354 117.513 119.070 -0.338 0.000 2.592 141 H HA 0.083 4.638 4.556 -0.001 0.000 0.265 141 H C 0.980 176.332 175.328 0.039 0.000 0.955 141 H CA 0.303 56.269 56.048 -0.137 0.000 1.175 141 H CB 0.275 30.013 29.762 -0.039 0.000 1.433 141 H HN 0.179 nan 8.280 nan 0.000 0.537 142 F N 1.159 121.067 119.950 -0.070 0.000 2.146 142 F HA 0.146 4.672 4.527 -0.001 0.000 0.298 142 F C 1.755 177.476 175.800 -0.131 0.000 1.096 142 F CA 1.070 59.057 58.000 -0.023 0.000 1.275 142 F CB -0.754 38.201 39.000 -0.075 0.000 1.008 142 F HN 0.177 nan 8.300 nan 0.000 0.480 143 G N -1.031 107.723 108.800 -0.076 0.000 2.719 143 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 143 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 143 G C 0.364 174.850 174.900 -0.691 0.000 1.201 143 G CA -0.173 44.730 45.100 -0.328 0.000 0.768 143 G HN 0.483 nan 8.290 nan 0.000 0.629 144 H N 0.780 119.372 119.070 -0.797 0.000 2.426 144 H HA -0.146 4.410 4.556 -0.001 0.000 0.298 144 H C 2.424 177.460 175.328 -0.487 0.000 1.107 144 H CA 1.512 57.017 56.048 -0.905 0.000 1.298 144 H CB 0.348 29.890 29.762 -0.368 0.000 1.377 144 H HN 0.656 nan 8.280 nan 0.000 0.519 145 E N 0.790 120.912 120.200 -0.129 0.000 2.511 145 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 145 E C 1.236 177.888 176.600 0.086 0.000 1.066 145 E CA 0.409 56.809 56.400 0.000 0.000 0.871 145 E CB 0.211 29.926 29.700 0.024 0.000 0.863 145 E HN 0.421 nan 8.360 nan 0.000 0.520 146 R N -0.546 120.019 120.500 0.109 0.000 2.453 146 R HA 0.219 4.559 4.340 -0.000 0.000 0.233 146 R C 1.880 178.463 176.300 0.471 0.000 0.895 146 R CA -0.094 56.208 56.100 0.336 0.000 1.028 146 R CB -0.436 30.124 30.300 0.433 0.000 1.255 146 R HN 0.273 nan 8.270 nan 0.000 0.571 147 Y N 1.462 121.934 120.300 0.287 0.000 2.030 147 Y HA -0.374 4.177 4.550 0.001 0.000 0.272 147 Y C 2.189 178.402 175.900 0.522 0.000 1.185 147 Y CA 1.569 59.914 58.100 0.408 0.000 1.120 147 Y CB -0.095 38.587 38.460 0.370 0.000 0.955 147 Y HN 0.136 nan 8.280 nan 0.000 0.495 148 D N -0.299 120.416 120.400 0.525 0.000 2.097 148 D HA -0.175 4.464 4.640 -0.000 0.000 0.195 148 D C 2.154 178.656 176.300 0.337 0.000 0.989 148 D CA 1.353 55.581 54.000 0.380 0.000 0.827 148 D CB -0.207 40.734 40.800 0.235 0.000 0.966 148 D HN 0.278 nan 8.370 nan 0.000 0.456 149 A N -0.367 122.648 122.820 0.326 0.000 1.940 149 A HA -0.142 4.177 4.320 -0.000 0.000 0.219 149 A C 2.089 179.784 177.584 0.186 0.000 1.176 149 A CA 1.316 53.544 52.037 0.317 0.000 0.631 149 A CB -1.129 18.135 19.000 0.440 0.000 0.814 149 A HN 0.475 nan 8.150 nan 0.000 0.446 150 F N -0.310 119.525 119.950 -0.192 0.000 2.051 150 F HA -0.119 4.407 4.527 -0.001 0.000 0.296 150 F C 1.915 177.493 175.800 -0.370 0.000 1.122 150 F CA 1.611 59.067 58.000 -0.907 0.000 1.201 150 F CB -0.690 37.739 39.000 -0.952 0.000 0.978 150 F HN 0.204 nan 8.300 nan 0.000 0.472 151 F N 0.123 119.930 119.950 -0.238 0.000 2.161 151 F HA -0.210 4.317 4.527 -0.001 0.000 0.300 151 F C 3.040 178.839 175.800 -0.002 0.000 1.089 151 F CA 1.750 59.650 58.000 -0.168 0.000 1.282 151 F CB -1.215 37.835 39.000 0.084 0.000 1.010 151 F HN 0.118 nan 8.300 nan 0.000 0.485 152 S N 0.332 116.138 115.700 0.177 0.000 2.368 152 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 152 S C 2.140 176.788 174.600 0.081 0.000 1.030 152 S CA 1.310 59.584 58.200 0.124 0.000 0.999 152 S CB -0.526 62.743 63.200 0.115 0.000 0.844 152 S HN 0.434 nan 8.310 nan 0.000 0.459 153 L N 0.887 122.114 121.223 0.006 0.000 2.056 153 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 153 L C 2.610 179.459 176.870 -0.036 0.000 1.078 153 L CA 1.550 56.400 54.840 0.017 0.000 0.749 153 L CB -0.733 41.377 42.059 0.085 0.000 0.901 153 L HN 0.416 nan 8.230 nan 0.000 0.433 154 A N -1.116 121.577 122.820 -0.212 0.000 1.902 154 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 154 A C 2.315 179.981 177.584 0.137 0.000 1.181 154 A CA 1.780 53.736 52.037 -0.135 0.000 0.623 154 A CB -1.136 17.591 19.000 -0.456 0.000 0.818 154 A HN 0.699 nan 8.150 nan 0.000 0.443 155 H N -0.344 118.788 119.070 0.104 0.000 2.423 155 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 155 H C 2.273 177.519 175.328 -0.137 0.000 1.075 155 H CA 1.706 57.626 56.048 -0.214 0.000 1.342 155 H CB -0.040 29.411 29.762 -0.518 0.000 1.395 155 H HN 0.560 nan 8.280 nan 0.000 0.530 156 R N 0.311 120.824 120.500 0.022 0.000 2.062 156 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 156 R C 2.592 178.873 176.300 -0.033 0.000 1.128 156 R CA 0.939 57.039 56.100 0.001 0.000 0.960 156 R CB -0.119 30.209 30.300 0.046 0.000 0.855 156 R HN 0.267 nan 8.270 nan 0.000 0.432 157 L N 1.146 122.372 121.223 0.005 0.000 2.201 157 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 157 L C 0.707 177.580 176.870 0.006 0.000 1.105 157 L CA -0.080 54.776 54.840 0.026 0.000 0.775 157 L CB -0.368 41.753 42.059 0.104 0.000 0.913 157 L HN 0.170 nan 8.230 nan 0.000 0.440 158 L N 0.032 121.237 121.223 -0.031 0.000 2.473 158 L HA 0.191 4.531 4.340 -0.000 0.000 0.268 158 L C -1.873 174.945 176.870 -0.087 0.000 1.215 158 L CA -1.447 53.366 54.840 -0.045 0.000 0.823 158 L CB -0.177 41.852 42.059 -0.050 0.000 1.099 158 L HN -0.214 nan 8.230 nan 0.000 0.483 159 P HA 0.210 nan 4.420 nan 0.000 0.279 159 P C -0.106 177.140 177.300 -0.090 0.000 1.282 159 P CA -0.201 62.864 63.100 -0.059 0.000 0.788 159 P CB 0.427 32.111 31.700 -0.026 0.000 1.139 160 A N 0.276 123.054 122.820 -0.071 0.000 1.903 160 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 160 A C 1.155 178.701 177.584 -0.062 0.000 1.191 160 A CA 2.076 54.070 52.037 -0.072 0.000 0.638 160 A CB -1.385 17.590 19.000 -0.041 0.000 0.823 160 A HN 0.547 nan 8.150 nan 0.000 0.451 161 D N -0.194 120.185 120.400 -0.036 0.000 2.587 161 D HA 0.273 4.913 4.640 -0.000 0.000 0.233 161 D C 0.798 177.095 176.300 -0.005 0.000 1.213 161 D CA 0.458 54.448 54.000 -0.016 0.000 0.827 161 D CB -0.197 40.601 40.800 -0.004 0.000 1.006 161 D HN 0.395 nan 8.370 nan 0.000 0.490 162 G N 0.272 109.059 108.800 -0.022 0.000 2.664 162 G HA2 0.359 4.318 3.960 -0.000 0.000 0.242 162 G HA3 0.359 4.318 3.960 -0.000 0.000 0.242 162 G C 0.194 175.132 174.900 0.064 0.000 1.225 162 G CA 0.058 45.162 45.100 0.007 0.000 0.849 162 G HN 0.067 nan 8.290 nan 0.000 0.581 166 L N 5.643 126.870 121.223 0.007 0.000 2.262 166 L HA 0.494 4.833 4.340 -0.000 0.000 0.288 166 L C -0.668 176.272 176.870 0.117 0.000 1.035 166 L CA 0.045 54.889 54.840 0.007 0.000 0.820 166 L CB 0.962 42.951 42.059 -0.116 0.000 1.204 166 L HN 0.699 nan 8.230 nan 0.000 0.424 167 H N 3.433 122.484 119.070 -0.030 0.000 2.541 167 H HA 0.630 5.185 4.556 -0.000 0.000 0.316 167 H C -1.010 174.314 175.328 -0.007 0.000 1.043 167 H CA -0.222 55.812 56.048 -0.024 0.000 1.232 167 H CB 0.981 30.708 29.762 -0.059 0.000 1.406 167 H HN 0.695 nan 8.280 nan 0.000 0.469 168 T N 4.871 119.533 114.554 0.180 0.000 2.894 168 T HA 0.305 4.655 4.350 -0.000 0.000 0.309 168 T C -0.464 174.356 174.700 0.199 0.000 1.208 168 T CA -0.709 61.511 62.100 0.200 0.000 1.016 168 T CB 1.004 69.922 68.868 0.083 0.000 1.192 168 T HN 0.531 nan 8.240 nan 0.000 0.491 169 I N 3.482 124.200 120.570 0.246 0.000 2.696 169 I HA 0.398 4.568 4.170 -0.000 0.000 0.284 169 I C 0.859 177.110 176.117 0.222 0.000 1.129 169 I CA 0.149 61.622 61.300 0.288 0.000 1.410 169 I CB 1.309 39.495 38.000 0.311 0.000 1.399 169 I HN 0.837 nan 8.210 nan 0.000 0.579 170 T N 1.516 116.196 114.554 0.209 0.000 2.883 170 T HA 0.836 5.185 4.350 -0.000 0.000 0.301 170 T C -0.526 174.253 174.700 0.131 0.000 1.158 170 T CA -0.799 61.405 62.100 0.173 0.000 1.007 170 T CB 1.995 70.975 68.868 0.186 0.000 1.186 170 T HN 0.867 nan 8.240 nan 0.000 0.499 171 G N 0.474 109.335 108.800 0.102 0.000 2.684 171 G HA2 0.618 4.578 3.960 -0.000 0.000 0.290 171 G HA3 0.618 4.578 3.960 -0.000 0.000 0.290 171 G C -1.509 173.386 174.900 -0.009 0.000 1.425 171 G CA -1.157 43.999 45.100 0.095 0.000 0.822 171 G HN 0.899 nan 8.290 nan 0.000 0.482 172 L N 1.066 122.308 121.223 0.032 0.000 2.399 172 L HA 0.402 4.742 4.340 -0.000 0.000 0.266 172 L C 0.002 176.884 176.870 0.021 0.000 1.114 172 L CA -1.160 53.635 54.840 -0.075 0.000 0.804 172 L CB 1.047 43.080 42.059 -0.044 0.000 1.146 172 L HN 0.443 nan 8.230 nan 0.000 0.451 173 H N 1.922 121.093 119.070 0.168 0.000 2.690 173 H HA 0.105 4.661 4.556 0.001 0.000 0.314 173 H C -1.704 173.722 175.328 0.162 0.000 1.069 173 H CA -2.000 54.135 56.048 0.146 0.000 1.436 173 H CB 1.008 30.829 29.762 0.097 0.000 1.462 173 H HN 0.342 nan 8.280 nan 0.000 0.511 174 P HA -0.162 nan 4.420 nan 0.000 0.217 174 P C 0.750 178.171 177.300 0.202 0.000 1.151 174 P CA 1.698 64.949 63.100 0.252 0.000 0.849 174 P CB 0.265 32.046 31.700 0.134 0.000 0.787 175 K N -0.507 120.003 120.400 0.184 0.000 2.630 175 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 175 K C 1.146 177.841 176.600 0.159 0.000 1.024 175 K CA 0.550 56.938 56.287 0.168 0.000 1.157 175 K CB -0.114 32.460 32.500 0.122 0.000 0.899 175 K HN 0.336 nan 8.250 nan 0.000 0.501 176 E N -0.352 119.936 120.200 0.148 0.000 2.444 176 E HA 0.116 4.466 4.350 -0.000 0.000 0.209 176 E C 1.522 178.138 176.600 0.028 0.000 0.806 176 E CA 0.001 56.458 56.400 0.095 0.000 1.240 176 E CB 0.347 30.121 29.700 0.123 0.000 1.238 176 E HN 0.141 nan 8.360 nan 0.000 0.591 177 I N 1.542 122.111 120.570 -0.001 0.000 2.493 177 I HA -0.232 3.937 4.170 -0.000 0.000 0.254 177 I C 2.480 178.555 176.117 -0.070 0.000 1.160 177 I CA 1.196 62.414 61.300 -0.137 0.000 1.445 177 I CB -0.193 37.596 38.000 -0.352 0.000 1.086 177 I HN 0.160 nan 8.210 nan 0.000 0.433 178 H N 1.253 120.275 119.070 -0.079 0.000 2.395 178 H HA -0.099 4.456 4.556 -0.000 0.000 0.299 178 H C 1.981 177.277 175.328 -0.053 0.000 1.070 178 H CA 1.640 57.640 56.048 -0.080 0.000 1.356 178 H CB 0.066 29.797 29.762 -0.051 0.000 1.401 178 H HN 0.308 nan 8.280 nan 0.000 0.524 179 E N 0.424 120.497 120.200 -0.211 0.000 2.051 179 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 179 E C 2.013 178.502 176.600 -0.185 0.000 0.991 179 E CA 0.968 57.227 56.400 -0.235 0.000 0.799 179 E CB -0.038 29.612 29.700 -0.083 0.000 0.748 179 E HN 0.462 nan 8.360 nan 0.000 0.449 180 R N -0.167 120.261 120.500 -0.120 0.000 2.339 180 R HA 0.002 4.342 4.340 -0.000 0.000 0.199 180 R C 1.011 177.256 176.300 -0.090 0.000 1.018 180 R CA 0.522 56.570 56.100 -0.087 0.000 1.036 180 R CB 0.017 30.280 30.300 -0.062 0.000 0.899 180 R HN 0.317 nan 8.270 nan 0.000 0.473 181 G N 0.523 109.245 108.800 -0.129 0.000 2.143 181 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 181 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 181 G C 0.008 174.876 174.900 -0.053 0.000 0.991 181 G CA -0.375 44.666 45.100 -0.099 0.000 0.689 181 G HN 0.089 nan 8.290 nan 0.000 0.522 182 L N 1.645 122.838 121.223 -0.051 0.000 2.349 182 L HA 0.389 4.729 4.340 -0.000 0.000 0.275 182 L C -0.501 176.376 176.870 0.013 0.000 1.115 182 L CA -1.263 53.574 54.840 -0.005 0.000 0.820 182 L CB 0.126 42.167 42.059 -0.031 0.000 1.135 182 L HN 0.123 nan 8.230 nan 0.000 0.445 186 F N 2.503 122.529 119.950 0.126 0.000 2.270 186 F HA 0.058 4.585 4.527 0.000 0.000 0.295 186 F C 2.797 178.678 175.800 0.136 0.000 1.087 186 F CA 1.030 59.085 58.000 0.091 0.000 1.365 186 F CB -0.215 38.812 39.000 0.045 0.000 1.056 186 F HN 0.217 nan 8.300 nan 0.000 0.506 187 T N 0.625 115.395 114.554 0.359 0.000 2.833 187 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 187 T C 1.544 176.477 174.700 0.388 0.000 1.054 187 T CA 1.053 63.328 62.100 0.291 0.000 1.135 187 T CB -0.435 68.560 68.868 0.212 0.000 0.869 187 T HN 0.165 nan 8.240 nan 0.000 0.466 188 F N 2.267 122.367 119.950 0.250 0.000 2.128 188 F HA 0.182 4.710 4.527 0.001 0.000 0.295 188 F C 2.415 178.410 175.800 0.325 0.000 1.100 188 F CA 0.594 58.774 58.000 0.301 0.000 1.260 188 F CB -1.033 38.131 39.000 0.274 0.000 1.009 188 F HN 0.135 nan 8.300 nan 0.000 0.476 189 A N 0.573 123.466 122.820 0.121 0.000 1.902 189 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 189 A C 2.387 179.977 177.584 0.010 0.000 1.181 189 A CA 1.870 53.878 52.037 -0.047 0.000 0.623 189 A CB -0.885 18.152 19.000 0.061 0.000 0.818 189 A HN 0.448 nan 8.150 nan 0.000 0.443 190 R N -1.481 119.091 120.500 0.119 0.000 2.096 190 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 190 R C 1.884 178.286 176.300 0.170 0.000 1.127 190 R CA 1.789 57.958 56.100 0.115 0.000 0.968 190 R CB -0.522 29.857 30.300 0.131 0.000 0.861 190 R HN 0.517 nan 8.270 nan 0.000 0.440 191 F N 0.958 120.973 119.950 0.108 0.000 2.075 191 F HA -0.147 4.380 4.527 0.000 0.000 0.297 191 F C 1.568 177.452 175.800 0.141 0.000 1.113 191 F CA 1.570 59.679 58.000 0.180 0.000 1.218 191 F CB -0.414 38.733 39.000 0.246 0.000 0.984 191 F HN -0.009 nan 8.300 nan 0.000 0.472 192 L N 0.623 121.689 121.223 -0.263 0.000 2.079 192 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 192 L C 2.746 179.442 176.870 -0.290 0.000 1.081 192 L CA 1.758 56.348 54.840 -0.416 0.000 0.752 192 L CB -0.945 40.906 42.059 -0.346 0.000 0.896 192 L HN 0.188 nan 8.230 nan 0.000 0.433 193 K N 0.683 120.991 120.400 -0.153 0.000 2.026 193 K HA -0.244 4.075 4.320 -0.000 0.000 0.208 193 K C 2.269 178.817 176.600 -0.087 0.000 1.048 193 K CA 1.740 57.967 56.287 -0.099 0.000 0.929 193 K CB -0.420 32.057 32.500 -0.038 0.000 0.713 193 K HN 0.165 nan 8.250 nan 0.000 0.439 194 F N 2.457 122.301 119.950 -0.176 0.000 2.069 194 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 194 F C 2.007 177.671 175.800 -0.227 0.000 1.113 194 F CA 1.328 59.232 58.000 -0.159 0.000 1.214 194 F CB -0.391 38.547 39.000 -0.103 0.000 0.978 194 F HN -0.073 nan 8.300 nan 0.000 0.474 195 I N 0.428 120.587 120.570 -0.686 0.000 2.127 195 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 195 I C 2.460 178.269 176.117 -0.513 0.000 1.075 195 I CA 1.428 62.268 61.300 -0.767 0.000 1.334 195 I CB -1.679 35.973 38.000 -0.581 0.000 1.040 195 I HN 0.074 nan 8.210 nan 0.000 0.405 196 V N 0.977 120.689 119.914 -0.335 0.000 2.759 196 V HA -0.170 3.950 4.120 -0.000 0.000 0.256 196 V C 2.411 178.385 176.094 -0.199 0.000 1.080 196 V CA 1.990 64.161 62.300 -0.214 0.000 1.101 196 V CB -1.254 30.465 31.823 -0.174 0.000 0.698 196 V HN 0.620 nan 8.190 nan 0.000 0.477 197 T N -3.216 111.198 114.554 -0.233 0.000 3.023 197 T HA 0.108 4.458 4.350 -0.000 0.000 0.249 197 T C 1.424 176.001 174.700 -0.204 0.000 1.050 197 T CA 0.487 62.486 62.100 -0.168 0.000 1.088 197 T CB 0.148 68.955 68.868 -0.102 0.000 0.946 197 T HN 0.511 nan 8.240 nan 0.000 0.480 198 E N -0.036 119.947 120.200 -0.363 0.000 2.465 198 E HA 0.261 4.611 4.350 -0.000 0.000 0.209 198 E C 1.104 177.406 176.600 -0.497 0.000 0.951 198 E CA -0.070 56.112 56.400 -0.363 0.000 0.997 198 E CB 0.563 30.079 29.700 -0.306 0.000 1.025 198 E HN 0.369 nan 8.360 nan 0.000 0.500 199 I N -0.615 119.533 120.570 -0.704 0.000 3.345 199 I HA 0.094 4.264 4.170 -0.000 0.000 0.258 199 I C 0.466 176.079 176.117 -0.840 0.000 1.134 199 I CA 0.707 61.450 61.300 -0.929 0.000 1.457 199 I CB -0.248 36.848 38.000 -1.508 0.000 1.425 199 I HN -0.078 nan 8.210 nan 0.000 0.461 200 F N 3.162 122.908 119.950 -0.339 0.000 2.371 200 F HA 0.421 4.948 4.527 -0.001 0.000 0.343 200 F C -2.322 173.392 175.800 -0.144 0.000 1.150 200 F CA -2.091 55.780 58.000 -0.216 0.000 1.220 200 F CB 0.369 39.186 39.000 -0.305 0.000 1.475 200 F HN -0.176 nan 8.300 nan 0.000 0.521 201 P HA 0.077 nan 4.420 nan 0.000 0.264 201 P C 0.955 178.272 177.300 0.029 0.000 1.183 201 P CA 1.127 64.229 63.100 0.004 0.000 0.763 201 P CB 0.787 32.495 31.700 0.014 0.000 0.807 202 G N 1.949 110.726 108.800 -0.037 0.000 2.179 202 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.260 202 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.260 202 G C 0.668 175.497 174.900 -0.118 0.000 0.977 202 G CA -0.107 44.940 45.100 -0.089 0.000 0.641 202 G HN 0.898 nan 8.290 nan 0.000 0.533 203 G N -0.379 108.368 108.800 -0.088 0.000 2.491 203 G HA2 0.490 4.450 3.960 -0.000 0.000 0.242 203 G HA3 0.490 4.450 3.960 -0.000 0.000 0.242 203 G C -0.019 174.756 174.900 -0.209 0.000 1.266 203 G CA -0.128 44.861 45.100 -0.186 0.000 0.844 203 G HN 0.365 nan 8.290 nan 0.000 0.571 204 R N 0.573 120.936 120.500 -0.227 0.000 2.621 204 R HA 0.264 4.604 4.340 -0.000 0.000 0.284 204 R C -1.378 174.884 176.300 -0.063 0.000 0.998 204 R CA -1.066 54.911 56.100 -0.205 0.000 0.895 204 R CB 1.949 32.043 30.300 -0.343 0.000 1.195 204 R HN 0.423 nan 8.270 nan 0.000 0.450 205 L N 5.366 126.594 121.223 0.008 0.000 2.261 205 L HA 0.442 4.781 4.340 -0.000 0.000 0.289 205 L C -2.250 174.773 176.870 0.255 0.000 1.059 205 L CA -1.496 53.409 54.840 0.108 0.000 0.816 205 L CB 0.839 42.953 42.059 0.092 0.000 1.191 205 L HN 0.393 nan 8.230 nan 0.000 0.431 206 P HA 0.349 nan 4.420 nan 0.000 0.276 206 P C -1.331 176.101 177.300 0.219 0.000 1.244 206 P CA -0.457 62.844 63.100 0.336 0.000 0.801 206 P CB 1.069 32.963 31.700 0.323 0.000 1.006 207 S N 0.469 116.282 115.700 0.190 0.000 2.537 207 S HA 0.396 4.866 4.470 -0.000 0.000 0.301 207 S C 1.149 175.807 174.600 0.097 0.000 1.092 207 S CA -0.722 57.540 58.200 0.103 0.000 1.048 207 S CB 0.575 63.837 63.200 0.104 0.000 1.053 207 S HN 0.290 nan 8.310 nan 0.000 0.501 208 I N 0.807 121.445 120.570 0.113 0.000 2.194 208 I HA -0.049 4.121 4.170 -0.000 0.000 0.246 208 I C -1.470 174.692 176.117 0.075 0.000 1.093 208 I CA 0.638 62.039 61.300 0.168 0.000 1.355 208 I CB -1.504 36.603 38.000 0.179 0.000 1.046 208 I HN 0.437 nan 8.210 nan 0.000 0.413 212 Q N 0.696 120.288 119.800 -0.346 0.000 2.112 212 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 212 Q C 2.006 177.875 176.000 -0.220 0.000 0.987 212 Q CA 2.485 58.153 55.803 -0.225 0.000 0.858 212 Q CB 0.003 28.700 28.738 -0.068 0.000 0.905 212 Q HN 0.761 nan 8.270 nan 0.000 0.420 213 E N 0.182 120.272 120.200 -0.184 0.000 2.015 213 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 213 E C 2.107 178.577 176.600 -0.218 0.000 0.991 213 E CA 1.650 57.963 56.400 -0.146 0.000 0.802 213 E CB -0.488 29.163 29.700 -0.081 0.000 0.759 213 E HN 0.313 nan 8.360 nan 0.000 0.447 214 C N 0.616 119.735 119.300 -0.301 0.000 2.413 214 C HA 0.005 4.464 4.460 -0.000 0.000 0.277 214 C C 2.772 177.321 174.990 -0.734 0.000 1.265 214 C CA 0.888 59.664 59.018 -0.402 0.000 1.752 214 C CB -1.359 26.185 27.740 -0.326 0.000 1.998 214 C HN 0.610 nan 8.230 nan 0.000 0.489 215 A N -0.243 121.972 122.820 -1.007 0.000 1.855 215 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 215 A C 2.350 179.832 177.584 -0.171 0.000 1.191 215 A CA 2.213 53.787 52.037 -0.772 0.000 0.613 215 A CB -1.096 17.557 19.000 -0.578 0.000 0.829 215 A HN 0.491 nan 8.150 nan 0.000 0.442 216 S N -0.420 115.183 115.700 -0.162 0.000 2.368 216 S HA -0.011 4.458 4.470 -0.000 0.000 0.225 216 S C 2.036 176.583 174.600 -0.087 0.000 1.030 216 S CA 1.362 59.520 58.200 -0.070 0.000 0.999 216 S CB -0.457 62.703 63.200 -0.066 0.000 0.844 216 S HN 0.829 nan 8.310 nan 0.000 0.459 217 A N 1.007 123.760 122.820 -0.112 0.000 2.216 217 A HA 0.077 4.396 4.320 -0.000 0.000 0.214 217 A C 1.528 179.056 177.584 -0.094 0.000 1.160 217 A CA 0.899 52.882 52.037 -0.089 0.000 0.725 217 A CB -0.303 18.653 19.000 -0.074 0.000 0.784 217 A HN 0.610 nan 8.150 nan 0.000 0.472 218 N N -1.199 117.440 118.700 -0.103 0.000 2.235 218 N HA 0.216 4.955 4.740 -0.000 0.000 0.231 218 N C 0.850 176.097 175.510 -0.439 0.000 1.177 218 N CA 0.782 53.756 53.050 -0.127 0.000 0.874 218 N CB 0.943 39.480 38.487 0.083 0.000 1.097 218 N HN 0.533 nan 8.380 nan 0.000 0.518 219 G N 0.667 109.218 108.800 -0.415 0.000 2.157 219 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.239 219 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.239 219 G C -0.144 174.517 174.900 -0.398 0.000 0.982 219 G CA -0.320 44.387 45.100 -0.655 0.000 0.650 219 G HN 0.250 nan 8.290 nan 0.000 0.527 220 F N 0.693 120.607 119.950 -0.060 0.000 2.432 220 F HA 0.659 5.185 4.527 -0.001 0.000 0.329 220 F C 0.727 176.530 175.800 0.005 0.000 1.076 220 F CA -0.387 57.648 58.000 0.058 0.000 1.018 220 F CB 2.217 41.268 39.000 0.085 0.000 1.201 220 F HN -0.086 nan 8.300 nan 0.000 0.489 221 T N 2.339 117.052 114.554 0.265 0.000 2.864 221 T HA 0.283 4.633 4.350 -0.000 0.000 0.310 221 T C -0.608 174.173 174.700 0.136 0.000 1.040 221 T CA -0.550 61.634 62.100 0.139 0.000 0.977 221 T CB 0.752 69.678 68.868 0.097 0.000 0.976 221 T HN 0.219 nan 8.240 nan 0.000 0.459 222 V N 4.992 124.965 119.914 0.098 0.000 2.377 222 V HA 0.069 4.189 4.120 -0.000 0.000 0.254 222 V C 1.891 178.029 176.094 0.074 0.000 1.060 222 V CA 0.229 62.585 62.300 0.093 0.000 1.068 222 V CB -0.415 31.470 31.823 0.104 0.000 1.113 222 V HN 1.073 nan 8.190 nan 0.000 0.484 223 T N 1.960 116.553 114.554 0.065 0.000 3.113 223 T HA 0.134 4.483 4.350 -0.000 0.000 0.256 223 T C 0.668 175.380 174.700 0.020 0.000 1.131 223 T CA 0.124 62.248 62.100 0.041 0.000 1.074 223 T CB 0.241 69.132 68.868 0.039 0.000 0.944 223 T HN 0.557 nan 8.240 nan 0.000 0.516 224 R N -0.228 120.282 120.500 0.017 0.000 2.644 224 R HA 0.510 4.850 4.340 -0.000 0.000 0.257 224 R C -2.557 173.701 176.300 -0.069 0.000 1.082 224 R CA -0.555 55.529 56.100 -0.025 0.000 0.927 224 R CB 1.923 32.197 30.300 -0.043 0.000 1.258 224 R HN 0.090 nan 8.270 nan 0.000 0.459 225 V N 3.678 123.513 119.914 -0.131 0.000 2.482 225 V HA 0.390 4.509 4.120 -0.000 0.000 0.295 225 V C -0.773 175.156 176.094 -0.276 0.000 1.026 225 V CA -0.659 61.459 62.300 -0.304 0.000 0.856 225 V CB 1.573 33.244 31.823 -0.253 0.000 1.001 225 V HN 0.724 nan 8.190 nan 0.000 0.424 226 Q N 2.988 122.580 119.800 -0.347 0.000 2.325 226 Q HA 0.602 4.942 4.340 -0.000 0.000 0.270 226 Q C -0.700 175.129 176.000 -0.285 0.000 1.020 226 Q CA -0.201 55.446 55.803 -0.260 0.000 0.785 226 Q CB 1.983 30.576 28.738 -0.241 0.000 1.259 226 Q HN 0.760 nan 8.270 nan 0.000 0.452 227 S N 4.007 119.599 115.700 -0.181 0.000 2.554 227 S HA 0.453 4.922 4.470 -0.000 0.000 0.278 227 S C 0.070 174.647 174.600 -0.038 0.000 1.242 227 S CA -0.501 57.628 58.200 -0.119 0.000 1.051 227 S CB 0.479 63.650 63.200 -0.049 0.000 0.986 227 S HN 0.776 nan 8.310 nan 0.000 0.502 228 L N 4.501 125.721 121.223 -0.005 0.000 3.122 228 L HA 0.290 4.630 4.340 -0.000 0.000 0.274 228 L C 2.006 179.005 176.870 0.214 0.000 1.222 228 L CA -0.156 54.776 54.840 0.153 0.000 1.028 228 L CB -0.126 41.904 42.059 -0.049 0.000 1.386 228 L HN 0.767 nan 8.230 nan 0.000 0.578 229 Q N 1.888 121.788 119.800 0.166 0.000 2.065 229 Q HA -0.250 4.089 4.340 -0.000 0.000 0.213 229 Q C -0.708 175.374 176.000 0.138 0.000 1.012 229 Q CA 2.769 58.704 55.803 0.220 0.000 0.876 229 Q CB -0.622 28.235 28.738 0.198 0.000 0.954 229 Q HN 0.298 nan 8.270 nan 0.000 0.413 230 P HA -0.165 nan 4.420 nan 0.000 0.218 230 P C 0.526 177.725 177.300 -0.169 0.000 1.148 230 P CA 1.409 64.447 63.100 -0.103 0.000 0.822 230 P CB -0.205 31.370 31.700 -0.208 0.000 0.784 231 H N -2.710 116.370 119.070 0.018 0.000 2.457 231 H HA -0.105 4.451 4.556 -0.000 0.000 0.294 231 H C 1.714 177.024 175.328 -0.030 0.000 1.064 231 H CA 1.107 57.191 56.048 0.060 0.000 1.330 231 H CB -0.590 29.281 29.762 0.181 0.000 1.395 231 H HN 0.181 nan 8.280 nan 0.000 0.541 232 Y N 1.264 121.464 120.300 -0.166 0.000 2.263 232 Y HA -0.025 4.525 4.550 -0.000 0.000 0.292 232 Y C 2.659 178.295 175.900 -0.440 0.000 1.130 232 Y CA 0.479 58.287 58.100 -0.486 0.000 1.179 232 Y CB -0.503 37.206 38.460 -1.252 0.000 0.998 232 Y HN 0.140 nan 8.280 nan 0.000 0.532 233 A N -0.049 122.711 122.820 -0.100 0.000 1.883 233 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 233 A C 2.247 179.770 177.584 -0.101 0.000 1.186 233 A CA 2.191 54.198 52.037 -0.049 0.000 0.624 233 A CB -0.604 18.382 19.000 -0.023 0.000 0.822 233 A HN 0.314 nan 8.150 nan 0.000 0.444 234 K N -0.415 119.882 120.400 -0.171 0.000 2.026 234 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 234 K C 2.001 178.482 176.600 -0.198 0.000 1.048 234 K CA 2.350 58.467 56.287 -0.282 0.000 0.929 234 K CB -1.043 31.082 32.500 -0.625 0.000 0.713 234 K HN 0.410 nan 8.250 nan 0.000 0.439 235 T N 1.397 115.881 114.554 -0.117 0.000 2.665 235 T HA -0.145 4.204 4.350 -0.000 0.000 0.268 235 T C 1.771 176.150 174.700 -0.534 0.000 1.035 235 T CA 1.797 63.726 62.100 -0.285 0.000 1.151 235 T CB -0.307 68.309 68.868 -0.420 0.000 0.862 235 T HN 0.134 nan 8.240 nan 0.000 0.438 236 L N 0.742 121.801 121.223 -0.273 0.000 2.083 236 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 236 L C 2.464 179.337 176.870 0.005 0.000 1.083 236 L CA 1.105 55.899 54.840 -0.077 0.000 0.752 236 L CB -0.487 41.585 42.059 0.021 0.000 0.899 236 L HN 0.152 nan 8.230 nan 0.000 0.433 237 D N -0.108 120.268 120.400 -0.041 0.000 2.144 237 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 237 D C 2.361 178.677 176.300 0.027 0.000 0.978 237 D CA 1.111 55.103 54.000 -0.012 0.000 0.833 237 D CB -0.034 40.736 40.800 -0.050 0.000 0.961 237 D HN 0.284 nan 8.370 nan 0.000 0.470 238 L N -0.620 120.609 121.223 0.010 0.000 2.109 238 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 238 L C 2.428 179.446 176.870 0.248 0.000 1.086 238 L CA 0.578 55.473 54.840 0.091 0.000 0.760 238 L CB -0.274 41.836 42.059 0.085 0.000 0.910 238 L HN 0.105 nan 8.230 nan 0.000 0.437 239 W N 0.703 122.092 121.300 0.148 0.000 2.379 239 W HA -0.149 4.511 4.660 -0.001 0.000 0.307 239 W C 3.124 179.660 176.519 0.028 0.000 1.200 239 W CA 1.373 58.821 57.345 0.170 0.000 1.297 239 W CB -1.363 28.222 29.460 0.209 0.000 1.140 239 W HN 0.308 nan 8.180 nan 0.000 0.507 240 S N 0.344 116.166 115.700 0.203 0.000 2.382 240 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 240 S C 2.045 176.699 174.600 0.089 0.000 1.027 240 S CA 1.477 59.715 58.200 0.063 0.000 0.991 240 S CB -0.926 62.289 63.200 0.025 0.000 0.823 240 S HN 0.084 nan 8.310 nan 0.000 0.469 241 A N 2.241 125.126 122.820 0.108 0.000 1.908 241 A HA 0.235 4.554 4.320 -0.000 0.000 0.218 241 A C 2.555 180.207 177.584 0.114 0.000 1.181 241 A CA 1.913 54.007 52.037 0.095 0.000 0.627 241 A CB -1.497 17.552 19.000 0.081 0.000 0.818 241 A HN 0.880 nan 8.150 nan 0.000 0.445 242 A N -0.673 122.240 122.820 0.155 0.000 1.898 242 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 242 A C 2.112 179.780 177.584 0.140 0.000 1.181 242 A CA 1.640 53.769 52.037 0.152 0.000 0.620 242 A CB -0.618 18.506 19.000 0.206 0.000 0.819 242 A HN 0.694 nan 8.150 nan 0.000 0.442 243 L N -0.132 121.184 121.223 0.155 0.000 2.083 243 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 243 L C 2.437 179.443 176.870 0.227 0.000 1.083 243 L CA 2.555 57.481 54.840 0.144 0.000 0.752 243 L CB -0.706 41.367 42.059 0.024 0.000 0.899 243 L HN 0.602 nan 8.230 nan 0.000 0.433 244 Q N -0.901 119.018 119.800 0.198 0.000 2.079 244 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 244 Q C 2.101 178.187 176.000 0.144 0.000 0.974 244 Q CA 1.638 57.584 55.803 0.238 0.000 0.840 244 Q CB -0.204 28.632 28.738 0.163 0.000 0.898 244 Q HN 0.633 nan 8.270 nan 0.000 0.430 245 A N 0.270 123.148 122.820 0.097 0.000 2.121 245 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 245 A C 1.155 178.758 177.584 0.032 0.000 1.154 245 A CA 1.258 53.328 52.037 0.055 0.000 0.679 245 A CB -0.328 18.702 19.000 0.050 0.000 0.795 245 A HN 0.507 nan 8.150 nan 0.000 0.458 246 N N -1.053 117.676 118.700 0.048 0.000 2.251 246 N HA 0.068 4.808 4.740 -0.000 0.000 0.217 246 N C 1.368 176.867 175.510 -0.019 0.000 1.124 246 N CA -0.038 53.021 53.050 0.014 0.000 0.843 246 N CB 0.174 38.670 38.487 0.014 0.000 1.024 246 N HN 0.507 nan 8.380 nan 0.000 0.501 247 K N 1.157 121.512 120.400 -0.075 0.000 2.059 247 K HA -0.183 4.136 4.320 -0.000 0.000 0.212 247 K C 1.954 178.361 176.600 -0.322 0.000 1.050 247 K CA 1.788 57.831 56.287 -0.407 0.000 0.927 247 K CB -0.249 31.921 32.500 -0.549 0.000 0.714 247 K HN 0.223 nan 8.250 nan 0.000 0.447 248 G N 0.651 109.345 108.800 -0.177 0.000 2.459 248 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 248 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 248 G C 1.465 176.319 174.900 -0.076 0.000 1.183 248 G CA 0.551 45.580 45.100 -0.118 0.000 0.776 248 G HN 0.314 nan 8.290 nan 0.000 0.552 249 Q N 0.315 120.086 119.800 -0.049 0.000 2.167 249 Q HA 0.060 4.400 4.340 -0.000 0.000 0.202 249 Q C 2.937 178.951 176.000 0.022 0.000 0.970 249 Q CA 1.214 57.007 55.803 -0.018 0.000 0.855 249 Q CB -0.492 28.234 28.738 -0.019 0.000 0.911 249 Q HN 0.456 nan 8.270 nan 0.000 0.438 250 A N 0.687 123.533 122.820 0.042 0.000 1.858 250 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 250 A C 2.147 179.815 177.584 0.139 0.000 1.190 250 A CA 1.148 53.309 52.037 0.207 0.000 0.617 250 A CB -0.656 18.546 19.000 0.338 0.000 0.827 250 A HN 0.321 nan 8.150 nan 0.000 0.443 251 I N -0.281 120.295 120.570 0.010 0.000 2.226 251 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 251 I C 2.967 179.077 176.117 -0.011 0.000 1.100 251 I CA 0.978 62.273 61.300 -0.009 0.000 1.374 251 I CB -0.330 37.627 38.000 -0.072 0.000 1.057 251 I HN 0.369 nan 8.210 nan 0.000 0.413 252 A N 0.677 123.487 122.820 -0.016 0.000 1.877 252 A HA -0.175 4.144 4.320 -0.000 0.000 0.216 252 A C 2.125 179.704 177.584 -0.007 0.000 1.186 252 A CA 1.512 53.541 52.037 -0.014 0.000 0.620 252 A CB -0.676 18.314 19.000 -0.016 0.000 0.822 252 A HN 0.287 nan 8.150 nan 0.000 0.443 253 L N -1.122 120.107 121.223 0.011 0.000 2.156 253 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 253 L C 2.372 179.222 176.870 -0.034 0.000 1.095 253 L CA 1.477 56.322 54.840 0.008 0.000 0.770 253 L CB -0.479 41.612 42.059 0.053 0.000 0.914 253 L HN 0.408 nan 8.230 nan 0.000 0.439 254 Q N -1.451 118.316 119.800 -0.054 0.000 2.489 254 Q HA 0.458 4.797 4.340 -0.000 0.000 0.202 254 Q C 0.236 176.188 176.000 -0.081 0.000 0.853 254 Q CA 0.623 56.341 55.803 -0.142 0.000 0.539 254 Q CB 0.640 29.164 28.738 -0.356 0.000 3.308 254 Q HN 0.334 nan 8.270 nan 0.000 0.362 255 S N -1.075 114.589 115.700 -0.061 0.000 2.611 255 S HA 0.174 4.644 4.470 -0.000 0.000 0.268 255 S C 0.349 174.982 174.600 0.054 0.000 1.156 255 S CA -0.175 58.019 58.200 -0.011 0.000 0.817 255 S CB 1.016 64.203 63.200 -0.021 0.000 1.122 255 S HN 0.445 nan 8.310 nan 0.000 0.466 256 E N 0.252 120.493 120.200 0.068 0.000 2.204 256 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 256 E C 1.413 178.116 176.600 0.171 0.000 0.989 256 E CA 0.967 57.450 56.400 0.139 0.000 0.824 256 E CB -0.170 29.586 29.700 0.093 0.000 0.756 256 E HN 0.600 nan 8.360 nan 0.000 0.477 257 E N 1.638 121.896 120.200 0.097 0.000 2.031 257 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 257 E C 2.240 178.901 176.600 0.102 0.000 0.994 257 E CA 1.416 57.867 56.400 0.084 0.000 0.800 257 E CB -0.052 29.674 29.700 0.044 0.000 0.752 257 E HN 0.267 nan 8.360 nan 0.000 0.447 258 V N 1.057 121.008 119.914 0.061 0.000 2.343 258 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 258 V C 2.380 178.585 176.094 0.185 0.000 1.051 258 V CA 1.998 64.321 62.300 0.039 0.000 1.036 258 V CB -0.923 30.741 31.823 -0.264 0.000 0.654 258 V HN 0.324 nan 8.190 nan 0.000 0.451 259 Y N 1.318 121.678 120.300 0.100 0.000 2.053 259 Y HA -0.309 4.241 4.550 -0.000 0.000 0.277 259 Y C 2.681 178.712 175.900 0.218 0.000 1.159 259 Y CA 2.404 60.625 58.100 0.202 0.000 1.125 259 Y CB -0.445 38.097 38.460 0.137 0.000 0.969 259 Y HN 0.340 nan 8.280 nan 0.000 0.492 260 E N -0.079 120.128 120.200 0.013 0.000 2.085 260 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 260 E C 2.520 179.122 176.600 0.004 0.000 0.994 260 E CA 1.399 57.763 56.400 -0.060 0.000 0.801 260 E CB -0.259 29.493 29.700 0.086 0.000 0.743 260 E HN 0.498 nan 8.360 nan 0.000 0.453 261 R N -0.850 119.727 120.500 0.128 0.000 2.066 261 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 261 R C 0.550 177.006 176.300 0.260 0.000 1.131 261 R CA 0.822 57.055 56.100 0.221 0.000 0.955 261 R CB -0.174 30.256 30.300 0.216 0.000 0.851 261 R HN 0.065 nan 8.270 nan 0.000 0.432 265 Y N 2.918 123.400 120.300 0.303 0.000 2.089 265 Y HA -0.045 4.505 4.550 0.000 0.000 0.282 265 Y C 1.679 177.749 175.900 0.283 0.000 1.139 265 Y CA 1.904 60.204 58.100 0.333 0.000 1.123 265 Y CB -0.688 37.778 38.460 0.010 0.000 0.980 265 Y HN 0.118 nan 8.280 nan 0.000 0.493 266 L N 0.333 121.352 121.223 -0.339 0.000 1.989 266 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 266 L C 2.706 179.558 176.870 -0.030 0.000 1.071 266 L CA 2.440 57.078 54.840 -0.338 0.000 0.749 266 L CB -1.338 40.543 42.059 -0.296 0.000 0.890 266 L HN 0.475 nan 8.230 nan 0.000 0.431 267 T N -3.042 111.519 114.554 0.012 0.000 2.777 267 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 267 T C 1.954 176.688 174.700 0.056 0.000 1.040 267 T CA 0.985 63.103 62.100 0.030 0.000 1.141 267 T CB -0.994 67.882 68.868 0.013 0.000 0.868 267 T HN 0.389 nan 8.240 nan 0.000 0.444 268 G N 0.287 109.169 108.800 0.137 0.000 2.418 268 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 268 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 268 G C 1.850 176.752 174.900 0.004 0.000 1.158 268 G CA 0.965 46.146 45.100 0.136 0.000 0.771 268 G HN 0.623 nan 8.290 nan 0.000 0.545 269 C N 0.845 120.309 119.300 0.273 0.000 2.446 269 C HA 0.201 4.661 4.460 -0.000 0.000 0.277 269 C C 3.536 178.649 174.990 0.205 0.000 1.275 269 C CA 0.716 59.910 59.018 0.293 0.000 1.727 269 C CB -0.938 27.103 27.740 0.502 0.000 2.010 269 C HN 0.576 nan 8.230 nan 0.000 0.486 270 A N 0.454 123.363 122.820 0.149 0.000 1.908 270 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 270 A C 1.256 178.866 177.584 0.042 0.000 1.181 270 A CA 1.454 53.559 52.037 0.113 0.000 0.627 270 A CB -0.340 18.683 19.000 0.038 0.000 0.818 270 A HN 0.613 nan 8.150 nan 0.000 0.445 274 R N 1.578 122.086 120.500 0.013 0.000 2.105 274 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 274 R C 1.814 178.019 176.300 -0.158 0.000 1.135 274 R CA 2.196 58.255 56.100 -0.069 0.000 0.967 274 R CB -0.329 29.917 30.300 -0.091 0.000 0.861 274 R HN 0.508 nan 8.270 nan 0.000 0.442 275 I N -3.685 116.703 120.570 -0.303 0.000 3.793 275 I HA 0.296 4.466 4.170 -0.000 0.000 0.315 275 I C 0.885 176.756 176.117 -0.410 0.000 1.275 275 I CA 0.579 61.614 61.300 -0.442 0.000 1.214 275 I CB 0.325 37.855 38.000 -0.783 0.000 1.018 275 I HN 0.198 nan 8.210 nan 0.000 0.439 276 G N 1.388 110.027 108.800 -0.268 0.000 2.147 276 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 276 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 276 G C 0.390 175.282 174.900 -0.014 0.000 1.005 276 G CA 0.468 45.506 45.100 -0.102 0.000 0.713 276 G HN 0.663 nan 8.290 nan 0.000 0.515 277 Y N -0.204 119.871 120.300 -0.376 0.000 2.519 277 Y HA 0.272 4.822 4.550 0.000 0.000 0.287 277 Y C 1.808 177.462 175.900 -0.409 0.000 1.128 277 Y CA 0.535 58.297 58.100 -0.564 0.000 1.282 277 Y CB 0.251 37.991 38.460 -1.200 0.000 1.027 277 Y HN 0.551 nan 8.280 nan 0.000 0.551 278 I N -2.657 117.771 120.570 -0.237 0.000 2.689 278 I HA 0.613 4.783 4.170 -0.000 0.000 0.299 278 I C -1.262 174.728 176.117 -0.211 0.000 1.059 278 I CA -1.005 60.145 61.300 -0.250 0.000 1.055 278 I CB 2.470 40.173 38.000 -0.495 0.000 1.243 278 I HN -0.279 nan 8.210 nan 0.000 0.425 279 D N 2.410 122.840 120.400 0.050 0.000 2.732 279 D HA 0.725 5.365 4.640 -0.000 0.000 0.292 279 D C -1.658 174.900 176.300 0.430 0.000 1.135 279 D CA -0.520 53.649 54.000 0.282 0.000 1.071 279 D CB 2.921 43.805 40.800 0.140 0.000 1.457 279 D HN 0.536 nan 8.370 nan 0.000 0.547 280 V N 1.687 121.792 119.914 0.317 0.000 2.752 280 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 280 V C -1.812 174.231 176.094 -0.086 0.000 1.133 280 V CA -0.513 61.900 62.300 0.189 0.000 0.919 280 V CB 1.543 33.541 31.823 0.292 0.000 1.026 280 V HN 0.610 nan 8.190 nan 0.000 0.429 281 N N 4.678 123.246 118.700 -0.220 0.000 2.262 281 N HA 0.512 5.252 4.740 -0.000 0.000 0.295 281 N C -1.572 173.583 175.510 -0.591 0.000 1.161 281 N CA -0.685 52.083 53.050 -0.471 0.000 0.767 281 N CB 2.808 40.886 38.487 -0.680 0.000 1.499 281 N HN 0.696 nan 8.380 nan 0.000 0.476 282 Q N 1.227 120.669 119.800 -0.596 0.000 2.325 282 Q HA 0.409 4.749 4.340 -0.000 0.000 0.262 282 Q C -1.129 174.603 176.000 -0.447 0.000 0.968 282 Q CA -0.357 55.215 55.803 -0.386 0.000 0.877 282 Q CB 1.392 29.966 28.738 -0.273 0.000 1.253 282 Q HN 0.410 nan 8.270 nan 0.000 0.448 283 F N 0.994 120.864 119.950 -0.133 0.000 2.388 283 F HA 0.239 4.767 4.527 0.000 0.000 0.358 283 F C 0.551 176.289 175.800 -0.104 0.000 1.122 283 F CA -0.628 57.302 58.000 -0.116 0.000 1.056 283 F CB 1.590 40.511 39.000 -0.131 0.000 1.155 283 F HN 0.232 nan 8.300 nan 0.000 0.461 284 T N 3.389 117.977 114.554 0.058 0.000 2.723 284 T HA 0.203 4.553 4.350 -0.000 0.000 0.297 284 T C -0.431 174.300 174.700 0.051 0.000 0.925 284 T CA -0.275 61.841 62.100 0.027 0.000 1.030 284 T CB -0.276 68.594 68.868 0.004 0.000 0.905 284 T HN 0.563 nan 8.240 nan 0.000 0.502 285 C N 4.753 124.059 119.300 0.010 0.000 2.223 285 C HA 0.440 4.900 4.460 -0.000 0.000 0.324 285 C C 0.604 175.727 174.990 0.222 0.000 1.196 285 C CA -1.022 57.999 59.018 0.005 0.000 1.628 285 C CB -0.541 26.931 27.740 -0.447 0.000 2.229 285 C HN 0.750 nan 8.230 nan 0.000 0.486 286 Q N 3.192 123.167 119.800 0.292 0.000 2.274 286 Q HA 0.340 4.680 4.340 -0.000 0.000 0.256 286 Q C 0.147 176.344 176.000 0.329 0.000 0.927 286 Q CA 0.235 56.195 55.803 0.262 0.000 0.939 286 Q CB 0.632 29.456 28.738 0.143 0.000 1.201 286 Q HN 0.740 nan 8.270 nan 0.000 0.426 287 K N 0.000 120.516 120.400 0.192 0.000 2.780 287 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 287 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 287 K CB 0.000 32.342 32.500 -0.263 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543