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 3dh3_1_B DATA FIRST_RESID 3 DATA SEQUENCE PDSSVRLNKY ISESGICSRR EADRYIEQGN VFLNGKRATI GDQVKPGDVV DATA SEQUENCE KVNGQLIEPR EAEDLVLIAL NKPVGIVSTT EDGERDNIVD FVNHSKRVFP DATA SEQUENCE IGRLDKDSQG LIFLTNHGDL VNKILRAGND HEKEYLVTVD KPITEEFIRG DATA SEQUENCE MSAGVPILGT VTKKCKVKKE APFVFRITLV QGLNRQIRRM CEHFGYEVKK DATA SEQUENCE LERTRIMNVS LSGIPLGEWR DLTDDELIDL FKLIENSSSE V 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.319 177.300 0.031 0.000 1.155 3 P CA 0.000 63.118 63.100 0.030 0.000 0.800 3 P CB 0.000 31.713 31.700 0.022 0.000 0.726 4 D N -0.995 119.428 120.400 0.038 0.000 2.326 4 D HA 0.505 5.145 4.640 0.000 0.000 0.248 4 D C 1.068 177.385 176.300 0.028 0.000 1.001 4 D CA -0.435 53.585 54.000 0.033 0.000 0.961 4 D CB 0.805 41.628 40.800 0.039 0.000 1.183 4 D HN 0.009 nan 8.370 nan 0.000 0.502 5 S N 0.095 115.808 115.700 0.021 0.000 1.904 5 S HA -0.261 4.209 4.470 0.000 0.000 0.529 5 S C 0.666 175.270 174.600 0.008 0.000 0.923 5 S CA 2.642 60.850 58.200 0.014 0.000 3.320 5 S CB -1.111 62.098 63.200 0.015 0.000 2.316 5 S HN 1.127 nan 8.310 nan 0.000 0.572 6 S N -0.964 114.742 115.700 0.010 0.000 2.537 6 S HA 0.634 5.104 4.470 0.000 0.000 0.271 6 S C -1.187 173.423 174.600 0.017 0.000 1.148 6 S CA -0.949 57.251 58.200 -0.000 0.000 0.868 6 S CB 1.882 65.073 63.200 -0.016 0.000 1.115 6 S HN 0.404 nan 8.310 nan 0.000 0.461 7 V N 2.406 122.333 119.914 0.021 0.000 2.547 7 V HA 0.572 4.692 4.120 0.000 0.000 0.299 7 V C 0.750 176.870 176.094 0.043 0.000 1.040 7 V CA -0.953 61.383 62.300 0.061 0.000 0.913 7 V CB 1.587 33.497 31.823 0.144 0.000 0.992 7 V HN 1.009 nan 8.190 nan 0.000 0.449 8 R N 1.609 122.141 120.500 0.052 0.000 2.679 8 R HA 0.081 4.421 4.340 0.000 0.000 0.268 8 R C 1.087 177.431 176.300 0.074 0.000 1.044 8 R CA -0.354 55.771 56.100 0.042 0.000 1.105 8 R CB 0.353 30.675 30.300 0.037 0.000 0.989 8 R HN 0.678 nan 8.270 nan 0.000 0.447 9 L N 4.192 125.444 121.223 0.049 0.000 1.989 9 L HA -0.270 4.070 4.340 0.000 0.000 0.211 9 L C 1.761 178.709 176.870 0.130 0.000 1.071 9 L CA 2.287 57.172 54.840 0.075 0.000 0.749 9 L CB -0.906 41.172 42.059 0.031 0.000 0.890 9 L HN 0.892 nan 8.230 nan 0.000 0.431 10 N N 0.187 118.938 118.700 0.085 0.000 2.018 10 N HA -0.320 4.420 4.740 0.000 0.000 0.196 10 N C 1.808 177.370 175.510 0.087 0.000 1.043 10 N CA 2.230 55.328 53.050 0.080 0.000 0.856 10 N CB -0.932 37.580 38.487 0.043 0.000 1.042 10 N HN 0.496 nan 8.380 nan 0.000 0.423 11 K N -0.336 120.111 120.400 0.079 0.000 2.020 11 K HA -0.282 4.038 4.320 0.000 0.000 0.212 11 K C 2.289 178.945 176.600 0.094 0.000 1.050 11 K CA 1.504 57.835 56.287 0.072 0.000 0.929 11 K CB -0.590 31.952 32.500 0.070 0.000 0.714 11 K HN 0.310 nan 8.250 nan 0.000 0.443 12 Y N 1.407 121.719 120.300 0.020 0.000 2.114 12 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 12 Y C 2.085 178.000 175.900 0.025 0.000 1.165 12 Y CA 2.004 60.114 58.100 0.018 0.000 1.148 12 Y CB -0.239 38.230 38.460 0.015 0.000 0.972 12 Y HN 0.253 nan 8.280 nan 0.000 0.504 13 I N -0.539 120.111 120.570 0.134 0.000 2.315 13 I HA -0.208 3.962 4.170 0.000 0.000 0.248 13 I C 2.305 178.418 176.117 -0.006 0.000 1.117 13 I CA 2.119 63.452 61.300 0.055 0.000 1.404 13 I CB -1.177 36.919 38.000 0.159 0.000 1.071 13 I HN 0.450 nan 8.210 nan 0.000 0.419 14 S N 1.194 116.911 115.700 0.028 0.000 2.353 14 S HA -0.258 4.212 4.470 0.000 0.000 0.222 14 S C 1.861 176.462 174.600 0.000 0.000 1.035 14 S CA 1.846 60.063 58.200 0.029 0.000 1.025 14 S CB -0.498 62.721 63.200 0.032 0.000 0.902 14 S HN 0.624 nan 8.310 nan 0.000 0.440 15 E N 0.766 120.938 120.200 -0.046 0.000 2.331 15 E HA -0.107 4.243 4.350 0.000 0.000 0.199 15 E C 2.126 178.644 176.600 -0.137 0.000 1.008 15 E CA 1.083 57.435 56.400 -0.080 0.000 0.843 15 E CB -0.206 29.421 29.700 -0.121 0.000 0.761 15 E HN 0.787 nan 8.360 nan 0.000 0.507 16 S N -0.885 114.710 115.700 -0.176 0.000 2.481 16 S HA 0.009 4.479 4.470 0.000 0.000 0.231 16 S C 1.726 176.280 174.600 -0.076 0.000 0.996 16 S CA 0.736 58.834 58.200 -0.170 0.000 0.942 16 S CB 0.182 63.280 63.200 -0.170 0.000 0.768 16 S HN 0.393 nan 8.310 nan 0.000 0.520 17 G N 0.943 109.723 108.800 -0.034 0.000 2.217 17 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 17 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 17 G C 0.680 175.595 174.900 0.025 0.000 0.990 17 G CA 0.222 45.323 45.100 0.002 0.000 0.627 17 G HN 0.432 nan 8.290 nan 0.000 0.522 18 I N 1.144 121.727 120.570 0.023 0.000 2.163 18 I HA -0.019 4.151 4.170 0.000 0.000 0.243 18 I C 1.900 178.069 176.117 0.087 0.000 1.085 18 I CA 2.314 63.642 61.300 0.048 0.000 1.347 18 I CB -1.174 36.852 38.000 0.042 0.000 1.044 18 I HN 0.951 nan 8.210 nan 0.000 0.408 19 C N -2.386 116.971 119.300 0.095 0.000 3.253 19 C HA 0.546 5.006 4.460 0.000 0.000 0.362 19 C C 0.406 175.444 174.990 0.081 0.000 1.487 19 C CA -0.549 58.532 59.018 0.106 0.000 1.179 19 C CB 0.846 28.684 27.740 0.164 0.000 1.660 19 C HN 0.423 nan 8.230 nan 0.000 0.438 20 S N 0.604 116.336 115.700 0.053 0.000 2.645 20 S HA 0.396 4.866 4.470 0.000 0.000 0.266 20 S C 1.009 175.610 174.600 0.002 0.000 1.258 20 S CA 0.219 58.426 58.200 0.013 0.000 0.990 20 S CB 0.758 63.947 63.200 -0.018 0.000 0.967 20 S HN 1.149 nan 8.310 nan 0.000 0.556 21 R N 0.591 121.074 120.500 -0.028 0.000 2.081 21 R HA -0.022 4.319 4.340 0.000 0.000 0.235 21 R C 2.321 178.608 176.300 -0.021 0.000 1.131 21 R CA 1.298 57.388 56.100 -0.017 0.000 0.960 21 R CB -0.272 30.007 30.300 -0.036 0.000 0.856 21 R HN 0.761 nan 8.270 nan 0.000 0.436 22 R N 0.010 120.485 120.500 -0.042 0.000 2.148 22 R HA -0.067 4.273 4.340 0.000 0.000 0.223 22 R C 2.098 178.353 176.300 -0.076 0.000 1.088 22 R CA 1.265 57.334 56.100 -0.051 0.000 0.985 22 R CB -0.031 30.236 30.300 -0.055 0.000 0.880 22 R HN 0.388 nan 8.270 nan 0.000 0.451 23 E N 0.699 120.849 120.200 -0.083 0.000 2.047 23 E HA -0.167 4.183 4.350 0.000 0.000 0.191 23 E C 2.059 178.544 176.600 -0.190 0.000 0.987 23 E CA 1.110 57.408 56.400 -0.169 0.000 0.799 23 E CB -0.077 29.556 29.700 -0.110 0.000 0.752 23 E HN 0.333 nan 8.360 nan 0.000 0.449 24 A N 1.927 124.746 122.820 -0.001 0.000 1.859 24 A HA -0.311 4.009 4.320 0.000 0.000 0.218 24 A C 1.816 179.438 177.584 0.062 0.000 1.209 24 A CA 2.280 54.389 52.037 0.119 0.000 0.639 24 A CB -0.885 18.177 19.000 0.104 0.000 0.835 24 A HN 0.175 nan 8.150 nan 0.000 0.450 25 D N -1.224 119.179 120.400 0.006 0.000 2.228 25 D HA -0.151 4.489 4.640 0.000 0.000 0.203 25 D C 2.034 178.316 176.300 -0.030 0.000 0.988 25 D CA 1.409 55.406 54.000 -0.005 0.000 0.864 25 D CB -0.255 40.533 40.800 -0.020 0.000 0.928 25 D HN 0.426 nan 8.370 nan 0.000 0.469 26 R N -0.552 119.888 120.500 -0.100 0.000 2.066 26 R HA -0.091 4.249 4.340 0.000 0.000 0.232 26 R C 2.216 178.462 176.300 -0.090 0.000 1.131 26 R CA 1.118 57.132 56.100 -0.143 0.000 0.955 26 R CB -0.548 29.595 30.300 -0.261 0.000 0.851 26 R HN 0.308 nan 8.270 nan 0.000 0.432 27 Y N 0.031 120.331 120.300 0.001 0.000 2.070 27 Y HA -0.245 4.305 4.550 -0.000 0.000 0.280 27 Y C 2.181 178.071 175.900 -0.017 0.000 1.148 27 Y CA 1.405 59.507 58.100 0.003 0.000 1.125 27 Y CB -0.284 38.185 38.460 0.015 0.000 0.975 27 Y HN -0.001 nan 8.280 nan 0.000 0.492 28 I N 0.274 120.934 120.570 0.150 0.000 2.143 28 I HA -0.408 3.762 4.170 0.000 0.000 0.245 28 I C 2.335 178.452 176.117 -0.000 0.000 1.068 28 I CA 1.769 63.089 61.300 0.033 0.000 1.326 28 I CB -0.496 37.513 38.000 0.015 0.000 1.028 28 I HN 0.338 nan 8.210 nan 0.000 0.412 29 E N 0.338 120.544 120.200 0.009 0.000 2.085 29 E HA -0.263 4.087 4.350 0.000 0.000 0.194 29 E C 1.828 178.431 176.600 0.004 0.000 0.994 29 E CA 1.144 57.541 56.400 -0.005 0.000 0.801 29 E CB -0.016 29.677 29.700 -0.011 0.000 0.743 29 E HN 0.565 nan 8.360 nan 0.000 0.453 30 Q N -0.683 119.137 119.800 0.033 0.000 2.329 30 Q HA 0.103 4.443 4.340 0.000 0.000 0.208 30 Q C 0.554 176.583 176.000 0.049 0.000 0.934 30 Q CA 0.310 56.143 55.803 0.049 0.000 0.951 30 Q CB 0.605 29.393 28.738 0.084 0.000 1.017 30 Q HN 0.348 nan 8.270 nan 0.000 0.490 31 G N 1.698 110.500 108.800 0.004 0.000 2.341 31 G HA2 -0.282 3.678 3.960 0.000 0.000 0.292 31 G HA3 -0.282 3.678 3.960 0.000 0.000 0.292 31 G C 0.347 175.236 174.900 -0.019 0.000 1.021 31 G CA 0.393 45.459 45.100 -0.056 0.000 0.905 31 G HN 0.389 nan 8.290 nan 0.000 0.508 32 N N -1.134 117.584 118.700 0.029 0.000 2.280 32 N HA 0.141 4.881 4.740 0.000 0.000 0.192 32 N C 0.477 176.050 175.510 0.105 0.000 1.109 32 N CA 0.569 53.689 53.050 0.116 0.000 0.855 32 N CB 0.979 39.526 38.487 0.100 0.000 0.974 32 N HN 0.368 nan 8.380 nan 0.000 0.482 33 V N 1.223 121.062 119.914 -0.125 0.000 2.555 33 V HA 0.487 4.607 4.120 0.000 0.000 0.302 33 V C -0.883 174.939 176.094 -0.454 0.000 1.038 33 V CA -0.696 61.541 62.300 -0.105 0.000 0.887 33 V CB 1.526 33.319 31.823 -0.051 0.000 0.991 33 V HN -0.119 nan 8.190 nan 0.000 0.434 34 F N 3.747 123.701 119.950 0.006 0.000 2.539 34 F HA 0.546 5.073 4.527 -0.000 0.000 0.318 34 F C -0.222 175.575 175.800 -0.005 0.000 1.135 34 F CA -0.501 57.499 58.000 0.000 0.000 0.915 34 F CB 1.864 40.862 39.000 -0.003 0.000 1.176 34 F HN 0.236 nan 8.300 nan 0.000 0.440 35 L N 5.370 126.648 121.223 0.092 0.000 2.264 35 L HA 0.381 4.721 4.340 0.000 0.000 0.287 35 L C -0.395 176.513 176.870 0.064 0.000 1.039 35 L CA -0.353 54.511 54.840 0.041 0.000 0.829 35 L CB 0.301 42.349 42.059 -0.018 0.000 1.211 35 L HN 0.705 nan 8.230 nan 0.000 0.427 36 N N 3.920 122.656 118.700 0.060 0.000 2.714 36 N HA -0.212 4.528 4.740 0.000 0.000 0.253 36 N C 0.977 176.533 175.510 0.078 0.000 1.024 36 N CA 1.018 54.097 53.050 0.049 0.000 0.726 36 N CB -1.147 37.354 38.487 0.022 0.000 0.908 36 N HN 1.080 nan 8.380 nan 0.000 0.542 37 G N -1.748 107.127 108.800 0.125 0.000 2.245 37 G HA2 -0.405 3.555 3.960 0.000 0.000 0.264 37 G HA3 -0.405 3.555 3.960 0.000 0.000 0.264 37 G C 0.279 175.351 174.900 0.286 0.000 0.985 37 G CA 1.151 46.331 45.100 0.133 0.000 0.625 37 G HN 0.516 nan 8.290 nan 0.000 0.536 38 K N 0.750 121.290 120.400 0.234 0.000 2.249 38 K HA 0.489 4.809 4.320 0.000 0.000 0.280 38 K C 0.832 177.508 176.600 0.126 0.000 1.033 38 K CA -0.698 55.700 56.287 0.185 0.000 0.946 38 K CB 0.596 33.135 32.500 0.065 0.000 1.005 38 K HN 0.308 nan 8.250 nan 0.000 0.469 39 R N 2.670 123.159 120.500 -0.018 0.000 2.446 39 R HA 0.118 4.458 4.340 0.000 0.000 0.314 39 R C -0.458 175.632 176.300 -0.350 0.000 1.003 39 R CA -0.019 55.733 56.100 -0.581 0.000 1.018 39 R CB 0.139 30.242 30.300 -0.329 0.000 0.945 39 R HN 0.737 nan 8.270 nan 0.000 0.419 40 A N 3.560 126.136 122.820 -0.406 0.000 2.327 40 A HA 0.352 4.672 4.320 0.000 0.000 0.255 40 A C -0.184 177.309 177.584 -0.153 0.000 1.099 40 A CA 0.010 51.928 52.037 -0.198 0.000 0.801 40 A CB 0.585 19.494 19.000 -0.152 0.000 1.062 40 A HN 0.843 nan 8.150 nan 0.000 0.496 41 T N -1.396 113.105 114.554 -0.089 0.000 2.916 41 T HA 0.511 4.861 4.350 0.000 0.000 0.305 41 T C -0.354 174.323 174.700 -0.039 0.000 1.119 41 T CA -0.668 61.394 62.100 -0.063 0.000 1.008 41 T CB 0.588 69.426 68.868 -0.051 0.000 1.129 41 T HN 0.445 nan 8.240 nan 0.000 0.480 42 I N 2.803 123.356 120.570 -0.029 0.000 3.148 42 I HA 0.208 4.378 4.170 0.000 0.000 0.317 42 I C 1.574 177.681 176.117 -0.015 0.000 1.237 42 I CA 2.500 63.789 61.300 -0.017 0.000 1.423 42 I CB -0.527 37.464 38.000 -0.015 0.000 1.352 42 I HN 1.222 nan 8.210 nan 0.000 0.526 43 G N 3.896 112.690 108.800 -0.010 0.000 2.436 43 G HA2 -0.204 3.756 3.960 0.000 0.000 0.204 43 G HA3 -0.204 3.756 3.960 0.000 0.000 0.204 43 G C -0.125 174.769 174.900 -0.010 0.000 1.026 43 G CA -0.132 44.963 45.100 -0.008 0.000 0.658 43 G HN 0.760 nan 8.290 nan 0.000 0.499 44 D N 2.145 122.534 120.400 -0.017 0.000 2.423 44 D HA 0.455 5.095 4.640 0.000 0.000 0.238 44 D C 0.512 176.798 176.300 -0.024 0.000 1.142 44 D CA 0.147 54.134 54.000 -0.023 0.000 0.884 44 D CB 0.478 41.259 40.800 -0.031 0.000 1.199 44 D HN 0.397 nan 8.370 nan 0.000 0.438 45 Q N 0.077 119.860 119.800 -0.029 0.000 2.212 45 Q HA 0.422 4.763 4.340 0.000 0.000 0.238 45 Q C -0.639 175.319 176.000 -0.071 0.000 0.955 45 Q CA -0.981 54.801 55.803 -0.036 0.000 0.906 45 Q CB 2.173 30.896 28.738 -0.026 0.000 1.215 45 Q HN 0.473 nan 8.270 nan 0.000 0.478 46 V N 1.463 121.312 119.914 -0.108 0.000 2.325 46 V HA 0.332 4.452 4.120 0.000 0.000 0.280 46 V C -0.790 175.203 176.094 -0.169 0.000 1.016 46 V CA -0.570 61.608 62.300 -0.204 0.000 0.818 46 V CB 0.802 32.358 31.823 -0.446 0.000 1.019 46 V HN 0.574 nan 8.190 nan 0.000 0.434 47 K N 6.768 127.098 120.400 -0.116 0.000 2.154 47 K HA 0.450 4.770 4.320 0.000 0.000 0.264 47 K C -1.720 174.832 176.600 -0.079 0.000 1.008 47 K CA -1.473 54.771 56.287 -0.073 0.000 0.937 47 K CB 1.078 33.551 32.500 -0.046 0.000 1.002 47 K HN 0.369 nan 8.250 nan 0.000 0.469 48 P HA -0.229 nan 4.420 nan 0.000 0.217 48 P C 1.094 178.379 177.300 -0.026 0.000 1.151 48 P CA 1.428 64.513 63.100 -0.025 0.000 0.849 48 P CB 0.079 31.777 31.700 -0.004 0.000 0.787 49 G N 0.045 108.829 108.800 -0.026 0.000 2.553 49 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 49 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 49 G C 0.459 175.341 174.900 -0.030 0.000 1.195 49 G CA 0.606 45.694 45.100 -0.021 0.000 0.779 49 G HN 0.212 nan 8.290 nan 0.000 0.577 50 D N -0.381 119.986 120.400 -0.055 0.000 2.515 50 D HA 0.128 4.768 4.640 0.000 0.000 0.230 50 D C 0.024 176.286 176.300 -0.063 0.000 1.181 50 D CA 0.377 54.337 54.000 -0.068 0.000 0.875 50 D CB 1.772 42.504 40.800 -0.112 0.000 1.213 50 D HN 0.079 nan 8.370 nan 0.000 0.478 51 V N 1.812 121.705 119.914 -0.034 0.000 2.487 51 V HA 0.367 4.487 4.120 0.000 0.000 0.298 51 V C -0.827 175.279 176.094 0.020 0.000 1.028 51 V CA -0.522 61.780 62.300 0.002 0.000 0.860 51 V CB 1.829 33.663 31.823 0.018 0.000 0.991 51 V HN 0.246 nan 8.190 nan 0.000 0.427 52 V N 7.565 127.511 119.914 0.053 0.000 2.448 52 V HA 0.602 4.722 4.120 0.000 0.000 0.295 52 V C -0.198 175.968 176.094 0.120 0.000 1.025 52 V CA -0.722 61.633 62.300 0.091 0.000 0.859 52 V CB 1.884 33.785 31.823 0.129 0.000 0.988 52 V HN 0.879 nan 8.190 nan 0.000 0.431 53 K N 3.970 124.450 120.400 0.133 0.000 2.426 53 K HA 0.686 5.006 4.320 0.000 0.000 0.254 53 K C -1.482 175.203 176.600 0.143 0.000 0.936 53 K CA -0.694 55.664 56.287 0.118 0.000 0.801 53 K CB 2.657 35.213 32.500 0.093 0.000 1.139 53 K HN 0.417 nan 8.250 nan 0.000 0.424 54 V N 2.445 122.394 119.914 0.058 0.000 2.384 54 V HA 0.161 4.281 4.120 0.000 0.000 0.287 54 V C 0.160 176.222 176.094 -0.054 0.000 1.020 54 V CA -1.013 61.276 62.300 -0.018 0.000 0.850 54 V CB 0.804 32.548 31.823 -0.132 0.000 0.987 54 V HN 0.882 nan 8.190 nan 0.000 0.436 55 N N 4.295 122.981 118.700 -0.024 0.000 2.678 55 N HA -0.259 4.481 4.740 0.000 0.000 0.268 55 N C 1.278 176.773 175.510 -0.025 0.000 1.010 55 N CA 0.576 53.612 53.050 -0.024 0.000 0.784 55 N CB -0.690 37.746 38.487 -0.086 0.000 0.905 55 N HN 1.357 nan 8.380 nan 0.000 0.552 56 G N -0.146 108.644 108.800 -0.017 0.000 2.507 56 G HA2 -0.452 3.508 3.960 0.000 0.000 0.240 56 G HA3 -0.452 3.508 3.960 0.000 0.000 0.240 56 G C 0.066 174.950 174.900 -0.027 0.000 1.119 56 G CA 0.660 45.734 45.100 -0.043 0.000 0.664 56 G HN 0.642 nan 8.290 nan 0.000 0.516 57 Q N 1.252 121.039 119.800 -0.021 0.000 2.286 57 Q HA 0.523 4.863 4.340 0.000 0.000 0.267 57 Q C 0.632 176.635 176.000 0.005 0.000 1.028 57 Q CA -0.559 55.236 55.803 -0.013 0.000 0.901 57 Q CB 0.534 29.260 28.738 -0.020 0.000 1.183 57 Q HN 0.655 nan 8.270 nan 0.000 0.392 58 L N 6.213 127.444 121.223 0.012 0.000 2.485 58 L HA 0.238 4.578 4.340 0.000 0.000 0.275 58 L C -0.470 176.423 176.870 0.039 0.000 1.207 58 L CA -0.137 54.723 54.840 0.033 0.000 0.855 58 L CB 0.400 42.475 42.059 0.027 0.000 1.114 58 L HN 0.747 nan 8.230 nan 0.000 0.485 59 I N 1.414 122.027 120.570 0.073 0.000 2.509 59 I HA 0.551 4.721 4.170 0.000 0.000 0.293 59 I C -0.826 175.352 176.117 0.102 0.000 1.020 59 I CA -0.675 60.664 61.300 0.066 0.000 1.088 59 I CB 1.974 40.013 38.000 0.065 0.000 1.267 59 I HN 0.620 nan 8.210 nan 0.000 0.430 60 E N 6.260 126.477 120.200 0.029 0.000 2.227 60 E HA 0.541 4.891 4.350 0.000 0.000 0.268 60 E C -2.383 174.179 176.600 -0.064 0.000 0.990 60 E CA -1.898 54.526 56.400 0.040 0.000 0.856 60 E CB 1.400 31.111 29.700 0.019 0.000 1.159 60 E HN 0.544 nan 8.360 nan 0.000 0.401 61 P HA 0.081 nan 4.420 nan 0.000 0.272 61 P C -0.876 176.368 177.300 -0.092 0.000 1.230 61 P CA -0.215 62.848 63.100 -0.061 0.000 0.788 61 P CB 0.663 32.447 31.700 0.139 0.000 0.949 62 R N 1.213 121.636 120.500 -0.129 0.000 2.441 62 R HA 0.139 4.479 4.340 0.000 0.000 0.284 62 R C 0.249 176.505 176.300 -0.073 0.000 1.070 62 R CA -0.347 55.687 56.100 -0.110 0.000 1.047 62 R CB 0.432 30.645 30.300 -0.146 0.000 1.016 62 R HN 0.424 nan 8.270 nan 0.000 0.477 63 E N 2.322 122.486 120.200 -0.060 0.000 2.313 63 E HA 0.116 4.466 4.350 0.000 0.000 0.272 63 E C 0.627 177.195 176.600 -0.053 0.000 1.038 63 E CA 0.041 56.416 56.400 -0.043 0.000 0.863 63 E CB 1.533 31.216 29.700 -0.029 0.000 1.060 63 E HN 0.781 nan 8.360 nan 0.000 0.402 64 A N 3.026 125.819 122.820 -0.046 0.000 1.958 64 A HA -0.259 4.061 4.320 0.000 0.000 0.221 64 A C 1.510 179.072 177.584 -0.037 0.000 1.178 64 A CA 1.815 53.824 52.037 -0.048 0.000 0.642 64 A CB -0.318 18.652 19.000 -0.050 0.000 0.816 64 A HN 0.512 nan 8.150 nan 0.000 0.453 65 E N 0.118 120.301 120.200 -0.029 0.000 2.502 65 E HA 0.008 4.358 4.350 0.000 0.000 0.194 65 E C 0.715 177.310 176.600 -0.009 0.000 1.062 65 E CA 0.477 56.868 56.400 -0.016 0.000 0.867 65 E CB -0.002 29.691 29.700 -0.011 0.000 0.888 65 E HN 0.506 nan 8.360 nan 0.000 0.510 66 D N 0.065 120.452 120.400 -0.021 0.000 2.355 66 D HA -0.014 4.626 4.640 0.000 0.000 0.218 66 D C 0.364 176.649 176.300 -0.024 0.000 1.004 66 D CA -0.033 53.953 54.000 -0.023 0.000 0.880 66 D CB 0.035 40.810 40.800 -0.042 0.000 0.911 66 D HN 0.158 nan 8.370 nan 0.000 0.528 67 L N 1.413 122.631 121.223 -0.008 0.000 2.559 67 L HA -0.038 4.302 4.340 0.000 0.000 0.282 67 L C -0.595 176.273 176.870 -0.003 0.000 1.232 67 L CA 0.394 55.249 54.840 0.024 0.000 0.885 67 L CB 0.623 42.741 42.059 0.098 0.000 1.131 67 L HN -0.294 nan 8.230 nan 0.000 0.498 68 V N 6.639 126.519 119.914 -0.057 0.000 2.487 68 V HA 0.546 4.666 4.120 0.000 0.000 0.298 68 V C -0.718 175.286 176.094 -0.150 0.000 1.028 68 V CA -0.584 61.635 62.300 -0.134 0.000 0.860 68 V CB 1.463 33.094 31.823 -0.320 0.000 0.991 68 V HN 0.669 nan 8.190 nan 0.000 0.427 69 L N 7.488 128.645 121.223 -0.111 0.000 2.617 69 L HA 0.644 4.984 4.340 0.000 0.000 0.259 69 L C -0.726 176.095 176.870 -0.082 0.000 0.995 69 L CA -0.037 54.719 54.840 -0.140 0.000 0.899 69 L CB 1.324 43.296 42.059 -0.144 0.000 1.181 69 L HN 0.712 nan 8.230 nan 0.000 0.437 70 I N 1.100 121.628 120.570 -0.070 0.000 2.693 70 I HA 1.016 5.186 4.170 0.000 0.000 0.303 70 I C -0.465 175.759 176.117 0.179 0.000 1.025 70 I CA -0.806 60.538 61.300 0.074 0.000 1.086 70 I CB 2.310 40.309 38.000 -0.002 0.000 1.268 70 I HN 0.605 nan 8.210 nan 0.000 0.440 71 A N 5.437 128.430 122.820 0.290 0.000 2.331 71 A HA 0.764 5.084 4.320 0.000 0.000 0.320 71 A C -1.115 176.640 177.584 0.284 0.000 1.138 71 A CA -0.545 51.691 52.037 0.332 0.000 0.790 71 A CB 1.352 20.566 19.000 0.358 0.000 1.206 71 A HN 0.772 nan 8.150 nan 0.000 0.470 72 L N 2.208 123.552 121.223 0.202 0.000 2.346 72 L HA 0.554 4.894 4.340 0.000 0.000 0.276 72 L C -0.430 176.514 176.870 0.123 0.000 1.006 72 L CA -0.455 54.518 54.840 0.223 0.000 0.817 72 L CB 1.705 43.878 42.059 0.189 0.000 1.272 72 L HN 0.625 nan 8.230 nan 0.000 0.421 73 N N 4.281 123.068 118.700 0.144 0.000 2.555 73 N HA 0.087 4.827 4.740 0.000 0.000 0.244 73 N C -0.724 174.825 175.510 0.065 0.000 1.114 73 N CA -0.025 53.073 53.050 0.081 0.000 0.963 73 N CB 0.150 38.687 38.487 0.082 0.000 1.276 73 N HN 0.628 nan 8.380 nan 0.000 0.510 74 K N 4.654 125.055 120.400 0.002 0.000 2.349 74 K HA 0.234 4.554 4.320 0.000 0.000 0.288 74 K C -2.459 174.090 176.600 -0.086 0.000 1.058 74 K CA -1.163 55.071 56.287 -0.088 0.000 0.953 74 K CB 0.732 33.163 32.500 -0.115 0.000 0.997 74 K HN 0.325 nan 8.250 nan 0.000 0.477 75 P HA 0.041 nan 4.420 nan 0.000 0.278 75 P C -0.198 177.048 177.300 -0.090 0.000 1.258 75 P CA -0.565 62.495 63.100 -0.068 0.000 0.811 75 P CB 0.774 32.460 31.700 -0.025 0.000 1.063 76 V N 0.986 120.872 119.914 -0.047 0.000 2.901 76 V HA 0.225 4.345 4.120 0.000 0.000 0.307 76 V C 1.846 177.909 176.094 -0.050 0.000 1.084 76 V CA 2.313 64.588 62.300 -0.043 0.000 1.184 76 V CB -0.399 31.411 31.823 -0.022 0.000 0.941 76 V HN 1.101 nan 8.190 nan 0.000 0.493 77 G N 4.109 112.878 108.800 -0.051 0.000 2.279 77 G HA2 -0.197 3.763 3.960 0.000 0.000 0.223 77 G HA3 -0.197 3.763 3.960 0.000 0.000 0.223 77 G C -0.149 174.713 174.900 -0.063 0.000 1.015 77 G CA -0.062 45.014 45.100 -0.040 0.000 0.621 77 G HN 0.540 nan 8.290 nan 0.000 0.506 78 I N 1.967 122.457 120.570 -0.132 0.000 2.441 78 I HA 0.492 4.662 4.170 0.000 0.000 0.287 78 I C 0.779 176.829 176.117 -0.112 0.000 1.049 78 I CA -0.751 60.443 61.300 -0.175 0.000 1.381 78 I CB 1.608 39.353 38.000 -0.425 0.000 1.409 78 I HN 0.020 nan 8.210 nan 0.000 0.523 79 V N 5.551 125.425 119.914 -0.066 0.000 2.481 79 V HA 0.238 4.358 4.120 0.000 0.000 0.286 79 V C 0.506 176.580 176.094 -0.033 0.000 1.042 79 V CA -0.604 61.673 62.300 -0.039 0.000 0.928 79 V CB 1.449 33.262 31.823 -0.017 0.000 0.986 79 V HN 0.772 nan 8.190 nan 0.000 0.462 80 S N 3.215 118.899 115.700 -0.027 0.000 4.069 80 S HA 0.219 4.689 4.470 0.000 0.000 0.192 80 S C 0.254 174.856 174.600 0.003 0.000 1.441 80 S CA -0.005 58.187 58.200 -0.015 0.000 0.994 80 S CB -0.238 62.953 63.200 -0.014 0.000 1.456 80 S HN 0.876 nan 8.310 nan 0.000 0.458 81 T N 0.413 114.972 114.554 0.009 0.000 2.906 81 T HA 0.408 4.758 4.350 0.000 0.000 0.295 81 T C 1.081 175.799 174.700 0.030 0.000 1.061 81 T CA -0.557 61.552 62.100 0.016 0.000 1.000 81 T CB 1.499 70.373 68.868 0.010 0.000 1.103 81 T HN 0.279 nan 8.240 nan 0.000 0.486 82 T N -0.080 114.494 114.554 0.034 0.000 3.060 82 T HA 0.206 4.556 4.350 0.000 0.000 0.249 82 T C 0.701 175.423 174.700 0.036 0.000 1.079 82 T CA -0.172 61.956 62.100 0.047 0.000 1.013 82 T CB -0.212 68.692 68.868 0.060 0.000 0.975 82 T HN 0.769 nan 8.240 nan 0.000 0.518 83 E N 1.683 121.897 120.200 0.024 0.000 2.366 83 E HA 0.109 4.459 4.350 0.000 0.000 0.266 83 E C -0.319 176.296 176.600 0.025 0.000 1.051 83 E CA -0.565 55.846 56.400 0.019 0.000 0.884 83 E CB 0.799 30.505 29.700 0.010 0.000 1.006 83 E HN -0.034 nan 8.360 nan 0.000 0.417 84 D N 3.327 123.741 120.400 0.023 0.000 2.117 84 D HA -0.098 4.542 4.640 0.000 0.000 0.198 84 D C 1.898 178.212 176.300 0.024 0.000 0.982 84 D CA 1.510 55.526 54.000 0.027 0.000 0.828 84 D CB -0.771 40.043 40.800 0.024 0.000 0.967 84 D HN 0.794 nan 8.370 nan 0.000 0.464 85 G N 0.909 109.720 108.800 0.018 0.000 2.624 85 G HA2 -0.303 3.657 3.960 0.000 0.000 0.221 85 G HA3 -0.303 3.657 3.960 0.000 0.000 0.221 85 G C 0.853 175.764 174.900 0.018 0.000 1.169 85 G CA 0.787 45.896 45.100 0.015 0.000 0.771 85 G HN 0.260 nan 8.290 nan 0.000 0.598 86 E N 1.089 121.301 120.200 0.020 0.000 2.220 86 E HA 0.159 4.509 4.350 0.000 0.000 0.272 86 E C 1.945 178.564 176.600 0.032 0.000 1.099 86 E CA -0.300 56.113 56.400 0.022 0.000 0.907 86 E CB 0.388 30.098 29.700 0.018 0.000 1.022 86 E HN 0.526 nan 8.360 nan 0.000 0.428 87 R N 3.310 123.830 120.500 0.033 0.000 2.120 87 R HA -0.085 4.255 4.340 0.000 0.000 0.234 87 R C -0.173 176.163 176.300 0.061 0.000 1.123 87 R CA 1.212 57.338 56.100 0.043 0.000 0.975 87 R CB 0.028 30.351 30.300 0.038 0.000 0.866 87 R HN 0.334 nan 8.270 nan 0.000 0.446 88 D N 1.882 122.314 120.400 0.053 0.000 2.561 88 D HA 0.033 4.673 4.640 0.000 0.000 0.232 88 D C -0.537 175.795 176.300 0.053 0.000 1.198 88 D CA -0.181 53.859 54.000 0.067 0.000 0.826 88 D CB -0.140 40.685 40.800 0.042 0.000 0.992 88 D HN 0.421 nan 8.370 nan 0.000 0.490 89 N N -0.215 118.522 118.700 0.061 0.000 2.479 89 N HA -0.022 4.718 4.740 0.000 0.000 0.257 89 N C 1.108 176.664 175.510 0.076 0.000 1.232 89 N CA -0.387 52.693 53.050 0.050 0.000 0.920 89 N CB 1.421 39.937 38.487 0.049 0.000 1.105 89 N HN -0.012 nan 8.380 nan 0.000 0.444 90 I N 1.774 122.368 120.570 0.040 0.000 2.493 90 I HA -0.212 3.958 4.170 0.000 0.000 0.254 90 I C 1.163 177.344 176.117 0.107 0.000 1.160 90 I CA 0.857 62.181 61.300 0.041 0.000 1.445 90 I CB 0.112 38.105 38.000 -0.011 0.000 1.086 90 I HN 0.551 nan 8.210 nan 0.000 0.433 91 V N 0.967 120.929 119.914 0.079 0.000 2.307 91 V HA -0.260 3.860 4.120 0.000 0.000 0.245 91 V C 2.017 178.165 176.094 0.089 0.000 1.045 91 V CA 2.080 64.417 62.300 0.061 0.000 1.024 91 V CB -0.674 31.180 31.823 0.051 0.000 0.651 91 V HN 0.419 nan 8.190 nan 0.000 0.449 92 D N -0.705 119.761 120.400 0.110 0.000 2.178 92 D HA -0.154 4.486 4.640 0.000 0.000 0.202 92 D C 1.849 178.238 176.300 0.147 0.000 0.974 92 D CA 1.077 55.142 54.000 0.109 0.000 0.841 92 D CB -0.197 40.660 40.800 0.095 0.000 0.953 92 D HN 0.458 nan 8.370 nan 0.000 0.478 93 F N 1.480 121.459 119.950 0.048 0.000 2.102 93 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 93 F C 2.244 178.115 175.800 0.118 0.000 1.105 93 F CA 1.336 59.380 58.000 0.073 0.000 1.239 93 F CB -0.202 38.836 39.000 0.063 0.000 0.991 93 F HN -0.093 nan 8.300 nan 0.000 0.474 94 V N -0.993 119.098 119.914 0.296 0.000 2.667 94 V HA -0.116 4.004 4.120 0.000 0.000 0.252 94 V C 1.240 177.446 176.094 0.187 0.000 1.065 94 V CA 1.414 63.819 62.300 0.175 0.000 1.083 94 V CB -1.403 30.253 31.823 -0.278 0.000 0.692 94 V HN 0.691 nan 8.190 nan 0.000 0.468 95 N N 0.829 119.596 118.700 0.111 0.000 2.705 95 N HA -0.283 4.457 4.740 0.000 0.000 0.255 95 N C 0.108 175.695 175.510 0.128 0.000 1.008 95 N CA 0.409 53.520 53.050 0.102 0.000 0.742 95 N CB -1.333 37.200 38.487 0.078 0.000 0.906 95 N HN 0.898 nan 8.380 nan 0.000 0.541 96 H N 0.426 119.485 119.070 -0.019 0.000 2.690 96 H HA 0.089 4.645 4.556 0.000 0.000 0.365 96 H C 1.455 176.789 175.328 0.010 0.000 1.142 96 H CA 1.079 57.109 56.048 -0.029 0.000 1.417 96 H CB 1.224 30.858 29.762 -0.215 0.000 1.446 96 H HN 0.477 nan 8.280 nan 0.000 0.599 97 S N 3.298 118.909 115.700 -0.148 0.000 2.387 97 S HA -0.003 4.467 4.470 0.000 0.000 0.226 97 S C 0.701 175.385 174.600 0.140 0.000 1.026 97 S CA 0.594 58.791 58.200 -0.005 0.000 0.972 97 S CB 0.362 63.515 63.200 -0.078 0.000 0.814 97 S HN 0.454 nan 8.310 nan 0.000 0.477 98 K N 1.274 121.905 120.400 0.385 0.000 2.106 98 K HA 0.346 4.666 4.320 0.000 0.000 0.246 98 K C -0.116 176.528 176.600 0.073 0.000 0.987 98 K CA -0.796 55.604 56.287 0.187 0.000 0.904 98 K CB 1.052 33.626 32.500 0.124 0.000 1.071 98 K HN 0.148 nan 8.250 nan 0.000 0.453 99 R N 1.468 121.973 120.500 0.009 0.000 2.421 99 R HA 0.094 4.434 4.340 0.000 0.000 0.305 99 R C -0.443 175.775 176.300 -0.137 0.000 1.039 99 R CA -0.122 55.967 56.100 -0.017 0.000 1.003 99 R CB 0.048 30.366 30.300 0.030 0.000 0.959 99 R HN 0.449 nan 8.270 nan 0.000 0.427 100 V N 2.148 121.956 119.914 -0.176 0.000 3.114 100 V HA 0.785 4.905 4.120 0.000 0.000 0.308 100 V C -1.130 174.824 176.094 -0.233 0.000 1.168 100 V CA -1.183 60.875 62.300 -0.403 0.000 1.015 100 V CB 1.787 33.318 31.823 -0.487 0.000 1.050 100 V HN 0.690 nan 8.190 nan 0.000 0.433 101 F N 0.451 120.360 119.950 -0.069 0.000 2.588 101 F HA 1.024 5.551 4.527 0.000 0.000 0.314 101 F C -2.942 172.836 175.800 -0.037 0.000 1.069 101 F CA -3.072 54.903 58.000 -0.042 0.000 0.931 101 F CB 1.628 40.613 39.000 -0.024 0.000 1.260 101 F HN 0.397 nan 8.300 nan 0.000 0.465 102 P HA 0.315 nan 4.420 nan 0.000 0.285 102 P C -0.459 176.954 177.300 0.190 0.000 1.259 102 P CA -0.066 63.113 63.100 0.133 0.000 0.794 102 P CB 1.514 33.258 31.700 0.072 0.000 0.940 103 I N 2.709 123.379 120.570 0.166 0.000 2.406 103 I HA 0.316 4.486 4.170 0.000 0.000 0.293 103 I C 1.365 177.534 176.117 0.087 0.000 1.101 103 I CA 0.585 61.976 61.300 0.151 0.000 1.334 103 I CB -0.739 37.367 38.000 0.176 0.000 1.421 103 I HN 0.660 nan 8.210 nan 0.000 0.513 104 G N 6.564 115.402 108.800 0.064 0.000 2.741 104 G HA2 -0.209 3.751 3.960 0.000 0.000 0.222 104 G HA3 -0.209 3.751 3.960 0.000 0.000 0.222 104 G C -0.517 174.401 174.900 0.029 0.000 1.364 104 G CA -0.794 44.328 45.100 0.038 0.000 0.866 104 G HN 0.700 nan 8.290 nan 0.000 0.555 105 R N -0.993 119.518 120.500 0.018 0.000 2.510 105 R HA 0.510 4.850 4.340 0.000 0.000 0.287 105 R C -0.278 176.024 176.300 0.003 0.000 1.084 105 R CA -0.859 55.245 56.100 0.007 0.000 0.934 105 R CB 1.640 31.942 30.300 0.002 0.000 1.201 105 R HN 0.473 nan 8.270 nan 0.000 0.431 106 L N 2.354 123.574 121.223 -0.005 0.000 2.399 106 L HA 0.261 4.601 4.340 0.000 0.000 0.266 106 L C 0.166 177.023 176.870 -0.022 0.000 1.114 106 L CA -0.664 54.172 54.840 -0.006 0.000 0.804 106 L CB 0.844 42.898 42.059 -0.008 0.000 1.146 106 L HN 0.462 nan 8.230 nan 0.000 0.451 107 D N 1.594 121.978 120.400 -0.027 0.000 2.400 107 D HA -0.046 4.594 4.640 0.000 0.000 0.238 107 D C 0.761 177.041 176.300 -0.034 0.000 1.157 107 D CA 0.045 54.027 54.000 -0.030 0.000 0.889 107 D CB 0.893 41.673 40.800 -0.033 0.000 1.199 107 D HN 0.417 nan 8.370 nan 0.000 0.436 108 K N 0.833 121.213 120.400 -0.032 0.000 2.044 108 K HA -0.207 4.113 4.320 0.000 0.000 0.210 108 K C 0.871 177.450 176.600 -0.036 0.000 1.049 108 K CA 1.734 57.998 56.287 -0.038 0.000 0.927 108 K CB 0.066 32.550 32.500 -0.027 0.000 0.713 108 K HN 0.424 nan 8.250 nan 0.000 0.443 109 D N -0.387 119.996 120.400 -0.027 0.000 2.363 109 D HA -0.011 4.629 4.640 0.000 0.000 0.220 109 D C 0.347 176.632 176.300 -0.024 0.000 0.994 109 D CA 0.121 54.107 54.000 -0.023 0.000 0.890 109 D CB 0.152 40.941 40.800 -0.017 0.000 0.906 109 D HN -0.072 nan 8.370 nan 0.000 0.530 110 S N -0.362 115.322 115.700 -0.028 0.000 2.707 110 S HA 0.575 5.045 4.470 0.000 0.000 0.276 110 S C -0.037 174.550 174.600 -0.022 0.000 1.179 110 S CA -0.787 57.399 58.200 -0.023 0.000 0.992 110 S CB 1.173 64.357 63.200 -0.026 0.000 1.030 110 S HN 0.413 nan 8.310 nan 0.000 0.554 111 Q N -1.196 118.599 119.800 -0.007 0.000 2.633 111 Q HA 0.720 5.060 4.340 0.000 0.000 0.289 111 Q C -0.426 175.576 176.000 0.005 0.000 0.940 111 Q CA -1.041 54.754 55.803 -0.012 0.000 0.785 111 Q CB 1.176 29.906 28.738 -0.014 0.000 1.467 111 Q HN 0.999 nan 8.270 nan 0.000 0.401 112 G N 0.042 108.837 108.800 -0.008 0.000 2.265 112 G HA2 0.145 4.105 3.960 0.000 0.000 0.246 112 G HA3 0.145 4.105 3.960 0.000 0.000 0.246 112 G C -1.860 173.019 174.900 -0.035 0.000 1.299 112 G CA -0.598 44.494 45.100 -0.013 0.000 1.117 112 G HN 0.801 nan 8.290 nan 0.000 0.485 113 L N 0.928 122.107 121.223 -0.074 0.000 2.416 113 L HA 0.832 5.172 4.340 0.000 0.000 0.272 113 L C 0.178 176.933 176.870 -0.191 0.000 1.161 113 L CA 0.053 54.816 54.840 -0.128 0.000 0.845 113 L CB 0.730 42.676 42.059 -0.188 0.000 1.119 113 L HN 0.882 nan 8.230 nan 0.000 0.464 114 I N 4.065 124.519 120.570 -0.194 0.000 2.743 114 I HA 0.352 4.522 4.170 0.000 0.000 0.292 114 I C -1.359 174.682 176.117 -0.126 0.000 1.343 114 I CA -0.475 60.694 61.300 -0.218 0.000 1.038 114 I CB 1.318 39.266 38.000 -0.087 0.000 1.311 114 I HN 0.488 nan 8.210 nan 0.000 0.426 115 F N 6.603 126.537 119.950 -0.027 0.000 2.379 115 F HA 0.566 5.093 4.527 -0.000 0.000 0.332 115 F C -0.491 175.267 175.800 -0.071 0.000 1.096 115 F CA -0.793 57.177 58.000 -0.050 0.000 1.105 115 F CB 1.338 40.297 39.000 -0.068 0.000 1.189 115 F HN 0.151 nan 8.300 nan 0.000 0.515 116 L N 1.679 122.952 121.223 0.083 0.000 2.370 116 L HA 0.687 5.027 4.340 0.000 0.000 0.266 116 L C -0.112 176.623 176.870 -0.225 0.000 1.002 116 L CA -0.290 54.497 54.840 -0.089 0.000 0.818 116 L CB 2.307 44.257 42.059 -0.181 0.000 1.325 116 L HN 0.603 nan 8.230 nan 0.000 0.418 117 T N -0.492 113.823 114.554 -0.398 0.000 2.843 117 T HA 0.375 4.725 4.350 0.000 0.000 0.302 117 T C -0.383 173.709 174.700 -1.014 0.000 1.232 117 T CA -0.502 61.292 62.100 -0.509 0.000 1.009 117 T CB 1.171 69.874 68.868 -0.275 0.000 1.254 117 T HN 0.739 nan 8.240 nan 0.000 0.504 118 N N 0.535 118.854 118.700 -0.634 0.000 2.187 118 N HA 0.086 4.826 4.740 0.000 0.000 0.212 118 N C -0.130 175.317 175.510 -0.104 0.000 1.152 118 N CA -0.173 52.555 53.050 -0.537 0.000 0.872 118 N CB -0.244 38.069 38.487 -0.290 0.000 1.025 118 N HN 0.738 nan 8.380 nan 0.000 0.514 119 H N -0.487 118.510 119.070 -0.121 0.000 2.683 119 H HA 0.432 4.988 4.556 -0.000 0.000 0.270 119 H C 0.877 176.334 175.328 0.216 0.000 1.201 119 H CA -0.596 55.494 56.048 0.070 0.000 1.277 119 H CB 0.574 30.360 29.762 0.040 0.000 1.400 119 H HN 0.236 nan 8.280 nan 0.000 0.504 120 G N 3.319 112.471 108.800 0.587 0.000 2.776 120 G HA2 -0.165 3.795 3.960 0.000 0.000 0.209 120 G HA3 -0.165 3.795 3.960 0.000 0.000 0.209 120 G C 0.851 175.888 174.900 0.227 0.000 1.145 120 G CA 0.187 45.535 45.100 0.412 0.000 0.791 120 G HN 0.661 nan 8.290 nan 0.000 0.530 121 D N 0.473 121.052 120.400 0.298 0.000 2.213 121 D HA -0.006 4.634 4.640 0.000 0.000 0.205 121 D C 2.476 178.759 176.300 -0.028 0.000 0.961 121 D CA 0.261 54.338 54.000 0.129 0.000 0.853 121 D CB 0.227 41.157 40.800 0.217 0.000 0.967 121 D HN 0.351 nan 8.370 nan 0.000 0.496 122 L N 0.803 121.940 121.223 -0.144 0.000 2.217 122 L HA -0.084 4.256 4.340 0.000 0.000 0.211 122 L C 2.551 179.368 176.870 -0.089 0.000 1.107 122 L CA 0.290 55.002 54.840 -0.213 0.000 0.783 122 L CB -0.579 41.273 42.059 -0.346 0.000 0.919 122 L HN -0.123 nan 8.230 nan 0.000 0.442 123 V N 0.557 120.476 119.914 0.007 0.000 2.219 123 V HA -0.335 3.785 4.120 0.000 0.000 0.248 123 V C 2.216 178.317 176.094 0.013 0.000 1.053 123 V CA 2.219 64.545 62.300 0.043 0.000 1.009 123 V CB -0.635 31.223 31.823 0.059 0.000 0.636 123 V HN 0.547 nan 8.190 nan 0.000 0.445 124 N N -0.472 118.231 118.700 0.005 0.000 2.459 124 N HA -0.082 4.658 4.740 0.000 0.000 0.181 124 N C 1.783 177.301 175.510 0.014 0.000 1.046 124 N CA 0.773 53.829 53.050 0.010 0.000 0.904 124 N CB -0.051 38.440 38.487 0.008 0.000 0.964 124 N HN 0.563 nan 8.380 nan 0.000 0.444 125 K N 0.633 121.027 120.400 -0.010 0.000 2.103 125 K HA 0.076 4.396 4.320 0.000 0.000 0.204 125 K C 1.917 178.504 176.600 -0.022 0.000 1.052 125 K CA 0.646 56.929 56.287 -0.006 0.000 0.945 125 K CB 0.171 32.638 32.500 -0.055 0.000 0.722 125 K HN 0.149 nan 8.250 nan 0.000 0.443 126 I N 0.502 121.017 120.570 -0.091 0.000 2.500 126 I HA -0.191 3.979 4.170 0.000 0.000 0.252 126 I C 1.710 177.846 176.117 0.032 0.000 1.142 126 I CA 0.587 61.808 61.300 -0.132 0.000 1.451 126 I CB 0.056 38.002 38.000 -0.090 0.000 1.093 126 I HN 0.038 nan 8.210 nan 0.000 0.430 127 L N 0.279 121.529 121.223 0.044 0.000 2.202 127 L HA 0.103 4.443 4.340 0.000 0.000 0.205 127 L C 1.179 178.091 176.870 0.069 0.000 1.083 127 L CA 1.000 55.874 54.840 0.057 0.000 0.790 127 L CB -0.611 41.472 42.059 0.040 0.000 0.942 127 L HN 0.032 nan 8.230 nan 0.000 0.452 128 R N -0.165 120.376 120.500 0.068 0.000 2.484 128 R HA 0.094 4.434 4.340 0.000 0.000 0.293 128 R C 1.459 177.794 176.300 0.059 0.000 1.023 128 R CA 0.410 56.543 56.100 0.055 0.000 1.037 128 R CB 0.504 30.830 30.300 0.044 0.000 0.951 128 R HN 0.179 nan 8.270 nan 0.000 0.418 129 A N 3.961 126.803 122.820 0.037 0.000 1.917 129 A HA -0.194 4.126 4.320 0.000 0.000 0.219 129 A C 2.247 179.835 177.584 0.007 0.000 1.182 129 A CA 2.021 54.072 52.037 0.023 0.000 0.633 129 A CB -0.973 18.035 19.000 0.014 0.000 0.819 129 A HN 0.949 nan 8.150 nan 0.000 0.448 130 G N -0.079 108.726 108.800 0.008 0.000 2.507 130 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 130 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 130 G C 1.211 176.098 174.900 -0.022 0.000 1.119 130 G CA 1.137 46.234 45.100 -0.004 0.000 0.751 130 G HN 0.600 nan 8.290 nan 0.000 0.574 131 N N 0.670 119.367 118.700 -0.005 0.000 2.398 131 N HA 0.017 4.757 4.740 0.000 0.000 0.188 131 N C 0.286 175.596 175.510 -0.333 0.000 1.122 131 N CA 0.645 53.661 53.050 -0.056 0.000 0.866 131 N CB 0.036 38.631 38.487 0.179 0.000 0.970 131 N HN 0.348 nan 8.380 nan 0.000 0.462 132 D N 0.779 121.067 120.400 -0.186 0.000 2.802 132 D HA -0.212 4.428 4.640 0.000 0.000 0.229 132 D C -1.095 174.994 176.300 -0.351 0.000 1.203 132 D CA 0.916 54.793 54.000 -0.205 0.000 0.712 132 D CB -1.364 39.328 40.800 -0.179 0.000 0.973 132 D HN 0.451 nan 8.370 nan 0.000 0.407 133 H N 0.577 119.651 119.070 0.006 0.000 2.466 133 H HA 0.391 4.947 4.556 -0.000 0.000 0.338 133 H C 0.042 175.372 175.328 0.003 0.000 1.091 133 H CA -0.899 55.151 56.048 0.005 0.000 1.207 133 H CB 1.056 30.822 29.762 0.007 0.000 1.466 133 H HN 0.226 nan 8.280 nan 0.000 0.493 134 E N 3.906 124.171 120.200 0.107 0.000 2.249 134 E HA 0.269 4.619 4.350 0.000 0.000 0.280 134 E C -0.675 175.924 176.600 -0.003 0.000 1.016 134 E CA -1.191 55.234 56.400 0.042 0.000 0.830 134 E CB 1.301 31.012 29.700 0.017 0.000 1.081 134 E HN 0.368 nan 8.360 nan 0.000 0.395 135 K N 2.686 123.055 120.400 -0.051 0.000 2.397 135 K HA 0.389 4.709 4.320 0.000 0.000 0.253 135 K C -1.035 175.318 176.600 -0.411 0.000 0.932 135 K CA -0.697 55.452 56.287 -0.229 0.000 0.795 135 K CB 2.253 34.619 32.500 -0.223 0.000 1.159 135 K HN 0.717 nan 8.250 nan 0.000 0.424 136 E N 2.737 122.620 120.200 -0.528 0.000 2.171 136 E HA 0.391 4.741 4.350 0.000 0.000 0.271 136 E C -1.441 174.807 176.600 -0.587 0.000 0.916 136 E CA -0.686 55.482 56.400 -0.387 0.000 0.774 136 E CB 0.939 30.533 29.700 -0.177 0.000 1.128 136 E HN 0.526 nan 8.360 nan 0.000 0.403 137 Y N 2.682 122.973 120.300 -0.016 0.000 2.462 137 Y HA 0.419 4.969 4.550 -0.000 0.000 0.346 137 Y C -0.693 175.162 175.900 -0.076 0.000 0.976 137 Y CA -1.206 56.867 58.100 -0.044 0.000 1.044 137 Y CB 1.451 39.888 38.460 -0.039 0.000 1.230 137 Y HN 0.391 nan 8.280 nan 0.000 0.455 138 L N 3.765 125.017 121.223 0.048 0.000 2.298 138 L HA 0.638 4.978 4.340 0.000 0.000 0.284 138 L C -0.948 175.833 176.870 -0.149 0.000 1.013 138 L CA -0.864 53.941 54.840 -0.059 0.000 0.824 138 L CB 1.266 43.307 42.059 -0.030 0.000 1.221 138 L HN 0.458 nan 8.230 nan 0.000 0.418 139 V N 3.137 122.818 119.914 -0.387 0.000 2.540 139 V HA 0.629 4.749 4.120 0.000 0.000 0.302 139 V C -0.015 175.860 176.094 -0.366 0.000 1.035 139 V CA -0.614 61.391 62.300 -0.492 0.000 0.873 139 V CB 2.151 33.344 31.823 -1.051 0.000 0.992 139 V HN 0.772 nan 8.190 nan 0.000 0.428 140 T N 4.212 118.683 114.554 -0.137 0.000 2.823 140 T HA 0.701 5.051 4.350 0.000 0.000 0.279 140 T C -0.226 174.523 174.700 0.081 0.000 0.998 140 T CA -0.482 61.621 62.100 0.005 0.000 0.994 140 T CB 1.695 70.573 68.868 0.018 0.000 0.960 140 T HN 0.725 nan 8.240 nan 0.000 0.448 141 V N 0.293 120.330 119.914 0.204 0.000 3.113 141 V HA 0.594 4.714 4.120 0.000 0.000 0.316 141 V C 0.791 176.998 176.094 0.189 0.000 1.125 141 V CA -0.953 61.504 62.300 0.262 0.000 1.026 141 V CB 1.792 33.889 31.823 0.457 0.000 1.080 141 V HN 0.766 nan 8.190 nan 0.000 0.444 142 D N 1.074 121.552 120.400 0.130 0.000 2.085 142 D HA -0.070 4.570 4.640 0.000 0.000 0.199 142 D C 0.684 177.007 176.300 0.038 0.000 0.981 142 D CA 1.121 55.113 54.000 -0.014 0.000 0.834 142 D CB -0.149 40.631 40.800 -0.034 0.000 0.992 142 D HN 0.682 nan 8.370 nan 0.000 0.457 143 K N 0.871 121.308 120.400 0.061 0.000 2.120 143 K HA 0.362 4.682 4.320 0.000 0.000 0.245 143 K C -2.431 174.446 176.600 0.461 0.000 1.024 143 K CA -1.656 54.668 56.287 0.063 0.000 0.906 143 K CB 0.441 32.613 32.500 -0.547 0.000 1.051 143 K HN 0.085 nan 8.250 nan 0.000 0.491 144 P HA 0.167 nan 4.420 nan 0.000 0.279 144 P C -0.571 176.792 177.300 0.105 0.000 1.239 144 P CA -0.169 62.858 63.100 -0.121 0.000 0.789 144 P CB 0.391 31.925 31.700 -0.277 0.000 0.933 145 I N 2.537 123.131 120.570 0.040 0.000 2.421 145 I HA 0.067 4.237 4.170 0.000 0.000 0.291 145 I C 1.399 177.555 176.117 0.065 0.000 1.089 145 I CA 0.207 61.556 61.300 0.083 0.000 1.354 145 I CB -0.013 38.055 38.000 0.114 0.000 1.413 145 I HN 0.382 nan 8.210 nan 0.000 0.513 146 T N 1.235 115.856 114.554 0.112 0.000 2.847 146 T HA 0.290 4.640 4.350 0.000 0.000 0.279 146 T C 0.844 175.577 174.700 0.056 0.000 0.984 146 T CA -0.611 61.534 62.100 0.075 0.000 0.988 146 T CB 1.619 70.538 68.868 0.086 0.000 1.040 146 T HN 0.589 nan 8.240 nan 0.000 0.528 147 E N -0.011 120.192 120.200 0.004 0.000 2.051 147 E HA -0.073 4.277 4.350 0.000 0.000 0.189 147 E C 1.990 178.542 176.600 -0.080 0.000 0.979 147 E CA 0.946 57.319 56.400 -0.045 0.000 0.803 147 E CB -0.185 29.489 29.700 -0.043 0.000 0.761 147 E HN 0.927 nan 8.360 nan 0.000 0.451 148 E N 0.834 121.006 120.200 -0.048 0.000 2.217 148 E HA -0.311 4.039 4.350 0.000 0.000 0.219 148 E C 1.639 178.128 176.600 -0.185 0.000 1.070 148 E CA 1.943 58.302 56.400 -0.070 0.000 0.889 148 E CB -0.401 29.294 29.700 -0.008 0.000 0.768 148 E HN 0.280 nan 8.360 nan 0.000 0.465 149 F N 0.503 120.237 119.950 -0.360 0.000 2.053 149 F HA 0.002 4.529 4.527 0.000 0.000 0.292 149 F C 2.185 177.615 175.800 -0.616 0.000 1.125 149 F CA 1.740 59.362 58.000 -0.629 0.000 1.193 149 F CB -0.569 38.110 39.000 -0.534 0.000 0.996 149 F HN 0.063 nan 8.300 nan 0.000 0.470 150 I N 0.628 120.871 120.570 -0.545 0.000 2.194 150 I HA -0.360 3.810 4.170 0.000 0.000 0.246 150 I C 2.642 178.478 176.117 -0.469 0.000 1.093 150 I CA 1.963 62.897 61.300 -0.610 0.000 1.355 150 I CB -0.722 37.093 38.000 -0.308 0.000 1.046 150 I HN 0.257 nan 8.210 nan 0.000 0.413 151 R N 1.301 121.602 120.500 -0.331 0.000 2.075 151 R HA -0.130 4.210 4.340 0.000 0.000 0.230 151 R C 2.394 178.542 176.300 -0.253 0.000 1.140 151 R CA 1.948 57.908 56.100 -0.233 0.000 0.928 151 R CB -0.857 29.351 30.300 -0.153 0.000 0.834 151 R HN 0.299 nan 8.270 nan 0.000 0.429 152 G N 0.445 109.051 108.800 -0.324 0.000 2.462 152 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 152 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 152 G C 1.390 176.223 174.900 -0.111 0.000 1.121 152 G CA 0.896 45.865 45.100 -0.218 0.000 0.758 152 G HN 0.382 nan 8.290 nan 0.000 0.559 153 M N 0.214 119.571 119.600 -0.404 0.000 2.193 153 M HA 0.105 4.585 4.480 0.000 0.000 0.265 153 M C 2.690 178.887 176.300 -0.172 0.000 1.071 153 M CA 1.366 56.539 55.300 -0.212 0.000 1.140 153 M CB 0.025 32.228 32.600 -0.661 0.000 1.369 153 M HN 0.192 nan 8.290 nan 0.000 0.423 154 S N -0.136 115.422 115.700 -0.237 0.000 2.419 154 S HA -0.031 4.439 4.470 0.000 0.000 0.235 154 S C 1.503 176.053 174.600 -0.084 0.000 1.019 154 S CA 1.230 59.341 58.200 -0.148 0.000 0.982 154 S CB -0.297 62.810 63.200 -0.156 0.000 0.789 154 S HN 0.560 nan 8.310 nan 0.000 0.490 155 A N 0.156 122.934 122.820 -0.070 0.000 2.415 155 A HA 0.580 4.900 4.320 0.000 0.000 0.248 155 A C 0.964 178.539 177.584 -0.014 0.000 1.299 155 A CA 0.339 52.355 52.037 -0.035 0.000 0.899 155 A CB -1.031 17.953 19.000 -0.028 0.000 0.997 155 A HN 1.238 nan 8.150 nan 0.000 0.506 156 G N -0.852 107.938 108.800 -0.017 0.000 3.285 156 G HA2 0.168 4.128 3.960 0.000 0.000 0.685 156 G HA3 0.168 4.128 3.960 0.000 0.000 0.685 156 G C -0.424 174.460 174.900 -0.027 0.000 0.938 156 G CA -0.005 45.081 45.100 -0.023 0.000 0.778 156 G HN 1.768 nan 8.290 nan 0.000 0.515 157 V N 3.752 123.623 119.914 -0.071 0.000 2.769 157 V HA 0.975 5.095 4.120 0.000 0.000 0.312 157 V C -2.259 173.681 176.094 -0.256 0.000 1.061 157 V CA -2.114 60.072 62.300 -0.191 0.000 0.931 157 V CB 2.650 34.326 31.823 -0.246 0.000 1.010 157 V HN 0.781 nan 8.190 nan 0.000 0.433 158 P HA 0.351 nan 4.420 nan 0.000 0.288 158 P C 0.246 177.401 177.300 -0.243 0.000 1.363 158 P CA -0.187 62.766 63.100 -0.245 0.000 0.837 158 P CB 0.812 32.391 31.700 -0.201 0.000 0.981 159 I N 2.012 122.490 120.570 -0.153 0.000 5.513 159 I HA 0.258 4.428 4.170 0.000 0.000 0.233 159 I C 0.533 176.612 176.117 -0.064 0.000 0.920 159 I CA -0.261 60.975 61.300 -0.106 0.000 1.843 159 I CB -0.467 37.481 38.000 -0.086 0.000 1.466 159 I HN -0.121 nan 8.210 nan 0.000 0.469 160 L N 2.711 123.905 121.223 -0.049 0.000 2.384 160 L HA 0.374 4.714 4.340 0.000 0.000 0.258 160 L C 0.943 177.794 176.870 -0.031 0.000 1.266 160 L CA 0.267 55.087 54.840 -0.033 0.000 1.162 160 L CB -0.331 41.712 42.059 -0.027 0.000 1.375 160 L HN 0.781 nan 8.230 nan 0.000 0.420 161 G N 0.393 109.175 108.800 -0.031 0.000 2.296 161 G HA2 -0.320 3.640 3.960 0.000 0.000 0.282 161 G HA3 -0.320 3.640 3.960 0.000 0.000 0.282 161 G C 0.298 175.180 174.900 -0.029 0.000 1.014 161 G CA 0.868 45.953 45.100 -0.026 0.000 0.812 161 G HN 0.598 nan 8.290 nan 0.000 0.508 162 T N -2.748 111.782 114.554 -0.040 0.000 2.648 162 T HA 0.715 5.065 4.350 0.000 0.000 0.304 162 T C -1.017 173.648 174.700 -0.057 0.000 1.312 162 T CA 0.698 62.774 62.100 -0.040 0.000 1.023 162 T CB 1.544 70.393 68.868 -0.032 0.000 1.612 162 T HN 1.685 nan 8.240 nan 0.000 0.487 163 V N 0.963 120.845 119.914 -0.053 0.000 2.760 163 V HA 0.856 4.976 4.120 0.000 0.000 0.309 163 V C 0.077 176.140 176.094 -0.053 0.000 1.077 163 V CA -0.056 62.203 62.300 -0.068 0.000 0.910 163 V CB 1.293 33.077 31.823 -0.066 0.000 1.008 163 V HN 1.256 nan 8.190 nan 0.000 0.424 164 T N 1.636 116.154 114.554 -0.060 0.000 2.940 164 T HA 0.231 4.581 4.350 0.000 0.000 0.309 164 T C 0.143 174.825 174.700 -0.030 0.000 1.056 164 T CA -0.224 61.851 62.100 -0.041 0.000 1.137 164 T CB 0.362 69.206 68.868 -0.040 0.000 0.976 164 T HN 0.976 nan 8.240 nan 0.000 0.547 165 K N 2.777 123.166 120.400 -0.019 0.000 2.489 165 K HA 0.018 4.338 4.320 0.000 0.000 0.278 165 K C 1.027 177.618 176.600 -0.015 0.000 1.000 165 K CA -0.179 56.100 56.287 -0.014 0.000 1.012 165 K CB 0.438 32.934 32.500 -0.006 0.000 0.903 165 K HN 0.788 nan 8.250 nan 0.000 0.485 166 K N 1.570 121.960 120.400 -0.017 0.000 2.286 166 K HA 0.163 4.483 4.320 0.000 0.000 0.256 166 K C 0.035 176.625 176.600 -0.016 0.000 0.999 166 K CA -0.605 55.669 56.287 -0.021 0.000 0.908 166 K CB 0.236 32.722 32.500 -0.023 0.000 0.981 166 K HN 0.827 nan 8.250 nan 0.000 0.500 167 C N -2.213 117.074 119.300 -0.022 0.000 3.167 167 C HA 0.402 4.862 4.460 0.000 0.000 0.348 167 C C -1.776 173.202 174.990 -0.019 0.000 1.394 167 C CA -1.440 57.572 59.018 -0.011 0.000 1.204 167 C CB 0.303 28.049 27.740 0.010 0.000 1.467 167 C HN 0.850 nan 8.230 nan 0.000 0.446 168 K N 0.811 121.210 120.400 -0.002 0.000 2.312 168 K HA 0.656 4.976 4.320 0.000 0.000 0.287 168 K C -0.730 175.872 176.600 0.005 0.000 1.062 168 K CA 0.089 56.375 56.287 -0.003 0.000 0.934 168 K CB 0.895 33.401 32.500 0.010 0.000 1.027 168 K HN 0.626 nan 8.250 nan 0.000 0.478 169 V N 3.764 123.658 119.914 -0.034 0.000 2.482 169 V HA 0.374 4.494 4.120 0.000 0.000 0.295 169 V C -0.684 175.386 176.094 -0.041 0.000 1.026 169 V CA -0.922 61.347 62.300 -0.052 0.000 0.856 169 V CB 1.467 33.157 31.823 -0.223 0.000 1.001 169 V HN 0.643 nan 8.190 nan 0.000 0.424 170 K N 4.127 124.552 120.400 0.041 0.000 2.397 170 K HA 0.575 4.895 4.320 0.000 0.000 0.253 170 K C -0.546 176.116 176.600 0.104 0.000 0.932 170 K CA -0.763 55.549 56.287 0.041 0.000 0.795 170 K CB 2.200 34.725 32.500 0.042 0.000 1.159 170 K HN 0.589 nan 8.250 nan 0.000 0.424 171 K N 2.331 122.774 120.400 0.072 0.000 2.258 171 K HA 0.052 4.372 4.320 0.000 0.000 0.264 171 K C -0.036 176.622 176.600 0.097 0.000 1.007 171 K CA 0.050 56.407 56.287 0.116 0.000 0.941 171 K CB 0.787 33.327 32.500 0.067 0.000 0.966 171 K HN 0.671 nan 8.250 nan 0.000 0.480 172 E N 0.497 120.762 120.200 0.109 0.000 2.713 172 E HA 0.145 4.496 4.350 0.000 0.000 0.201 172 E C -0.237 176.399 176.600 0.060 0.000 0.935 172 E CA 0.088 56.533 56.400 0.074 0.000 1.273 172 E CB 0.445 30.190 29.700 0.075 0.000 1.221 172 E HN 0.603 nan 8.360 nan 0.000 0.547 173 A N 1.750 124.614 122.820 0.074 0.000 2.312 173 A HA 0.525 4.845 4.320 0.000 0.000 0.310 173 A C -2.054 175.542 177.584 0.020 0.000 1.139 173 A CA -1.139 50.933 52.037 0.058 0.000 0.886 173 A CB 0.560 19.616 19.000 0.094 0.000 1.350 173 A HN -0.120 nan 8.150 nan 0.000 0.479 174 P HA 0.035 nan 4.420 nan 0.000 0.229 174 P C 0.371 177.417 177.300 -0.423 0.000 1.160 174 P CA 1.268 64.213 63.100 -0.258 0.000 0.777 174 P CB 0.024 31.495 31.700 -0.381 0.000 0.814 175 F N -1.533 118.477 119.950 0.100 0.000 2.728 175 F HA 0.177 4.704 4.527 -0.000 0.000 0.314 175 F C 0.801 176.684 175.800 0.137 0.000 1.094 175 F CA -0.124 57.947 58.000 0.118 0.000 1.217 175 F CB 0.937 39.984 39.000 0.079 0.000 1.056 175 F HN -0.395 nan 8.300 nan 0.000 0.577 176 V N 1.614 121.682 119.914 0.257 0.000 2.487 176 V HA 0.370 4.490 4.120 0.000 0.000 0.298 176 V C -0.749 175.466 176.094 0.202 0.000 1.028 176 V CA -0.917 61.481 62.300 0.163 0.000 0.860 176 V CB 1.655 33.536 31.823 0.097 0.000 0.991 176 V HN 0.103 nan 8.190 nan 0.000 0.427 177 F N 3.282 123.297 119.950 0.108 0.000 2.577 177 F HA 0.816 5.343 4.527 -0.000 0.000 0.318 177 F C -0.493 175.349 175.800 0.070 0.000 1.065 177 F CA -1.297 56.750 58.000 0.078 0.000 0.929 177 F CB 1.464 40.512 39.000 0.080 0.000 1.237 177 F HN 0.398 nan 8.300 nan 0.000 0.468 178 R N 3.169 123.839 120.500 0.283 0.000 2.474 178 R HA 0.776 5.116 4.340 0.000 0.000 0.295 178 R C -1.729 174.759 176.300 0.312 0.000 0.980 178 R CA -0.789 55.421 56.100 0.184 0.000 0.934 178 R CB 1.429 31.792 30.300 0.105 0.000 1.101 178 R HN 1.017 nan 8.270 nan 0.000 0.469 179 I N 2.292 123.021 120.570 0.265 0.000 2.607 179 I HA 0.296 4.466 4.170 0.000 0.000 0.290 179 I C -1.352 174.892 176.117 0.212 0.000 1.129 179 I CA -0.395 61.068 61.300 0.272 0.000 1.042 179 I CB 2.688 40.929 38.000 0.403 0.000 1.242 179 I HN 0.608 nan 8.210 nan 0.000 0.421 180 T N 7.569 122.205 114.554 0.137 0.000 2.786 180 T HA 0.567 4.917 4.350 0.000 0.000 0.283 180 T C -0.322 174.445 174.700 0.111 0.000 0.992 180 T CA -0.409 61.749 62.100 0.098 0.000 0.954 180 T CB 1.013 69.904 68.868 0.038 0.000 0.934 180 T HN 0.295 nan 8.240 nan 0.000 0.440 181 L N 2.427 123.743 121.223 0.155 0.000 2.313 181 L HA 0.625 4.965 4.340 0.000 0.000 0.268 181 L C 0.673 177.600 176.870 0.095 0.000 1.010 181 L CA -0.925 53.998 54.840 0.138 0.000 0.814 181 L CB 1.837 44.020 42.059 0.205 0.000 1.304 181 L HN 0.387 nan 8.230 nan 0.000 0.441 182 V N 0.087 120.043 119.914 0.070 0.000 3.477 182 V HA 0.097 4.217 4.120 0.000 0.000 0.297 182 V C 0.242 176.372 176.094 0.060 0.000 1.433 182 V CA 0.261 62.593 62.300 0.054 0.000 1.052 182 V CB 0.738 32.573 31.823 0.020 0.000 0.895 182 V HN 0.933 nan 8.190 nan 0.000 0.438 183 Q N -1.053 118.785 119.800 0.064 0.000 3.022 183 Q HA 0.740 5.080 4.340 0.000 0.000 0.313 183 Q C -0.088 175.952 176.000 0.066 0.000 1.018 183 Q CA -0.439 55.396 55.803 0.054 0.000 0.799 183 Q CB 2.048 30.804 28.738 0.030 0.000 1.498 183 Q HN 0.000 nan 8.270 nan 0.000 0.494 184 G N 1.021 109.845 108.800 0.041 0.000 4.485 184 G HA2 0.314 4.274 3.960 0.000 0.000 0.238 184 G HA3 0.314 4.274 3.960 0.000 0.000 0.238 184 G C -0.644 174.258 174.900 0.003 0.000 1.216 184 G CA -0.522 44.596 45.100 0.030 0.000 0.611 184 G HN 0.356 nan 8.290 nan 0.000 0.422 185 L N 0.556 121.774 121.223 -0.008 0.000 2.479 185 L HA 0.177 4.517 4.340 0.000 0.000 0.270 185 L C 1.156 178.012 176.870 -0.025 0.000 1.236 185 L CA -0.575 54.256 54.840 -0.016 0.000 0.823 185 L CB 0.543 42.589 42.059 -0.021 0.000 1.098 185 L HN 0.402 nan 8.230 nan 0.000 0.500 186 N N 1.849 120.536 118.700 -0.022 0.000 2.414 186 N HA -0.070 4.670 4.740 0.000 0.000 0.268 186 N C 0.083 175.575 175.510 -0.030 0.000 1.286 186 N CA 0.094 53.130 53.050 -0.024 0.000 0.896 186 N CB 0.236 38.712 38.487 -0.019 0.000 1.093 186 N HN 0.521 nan 8.380 nan 0.000 0.480 187 R N 1.334 121.810 120.500 -0.039 0.000 3.741 187 R HA -0.301 4.039 4.340 0.000 0.000 0.292 187 R C 1.313 177.583 176.300 -0.049 0.000 1.176 187 R CA 0.960 57.032 56.100 -0.046 0.000 0.794 187 R CB -1.483 28.801 30.300 -0.027 0.000 1.213 187 R HN 0.773 nan 8.270 nan 0.000 0.494 188 Q N 0.963 120.727 119.800 -0.061 0.000 2.047 188 Q HA -0.252 4.089 4.340 0.000 0.000 0.211 188 Q C 1.867 177.846 176.000 -0.035 0.000 1.005 188 Q CA 2.468 58.241 55.803 -0.050 0.000 0.866 188 Q CB -0.108 28.595 28.738 -0.058 0.000 0.938 188 Q HN 0.668 nan 8.270 nan 0.000 0.414 189 I N -0.111 120.421 120.570 -0.063 0.000 2.226 189 I HA -0.299 3.871 4.170 0.000 0.000 0.245 189 I C 2.547 178.708 176.117 0.073 0.000 1.100 189 I CA 1.268 62.571 61.300 0.004 0.000 1.374 189 I CB -0.379 37.588 38.000 -0.055 0.000 1.057 189 I HN 0.250 nan 8.210 nan 0.000 0.413 190 R N 0.705 121.222 120.500 0.029 0.000 2.091 190 R HA -0.163 4.177 4.340 0.000 0.000 0.238 190 R C 2.425 178.771 176.300 0.076 0.000 1.136 190 R CA 1.418 57.554 56.100 0.060 0.000 0.959 190 R CB -0.331 29.982 30.300 0.022 0.000 0.856 190 R HN 0.387 nan 8.270 nan 0.000 0.437 191 R N -0.038 120.486 120.500 0.040 0.000 2.115 191 R HA 0.021 4.361 4.340 0.000 0.000 0.226 191 R C 2.276 178.598 176.300 0.037 0.000 1.100 191 R CA 1.158 57.276 56.100 0.030 0.000 0.980 191 R CB -0.120 30.178 30.300 -0.004 0.000 0.875 191 R HN 0.211 nan 8.270 nan 0.000 0.445 192 M N -0.342 119.287 119.600 0.048 0.000 2.132 192 M HA -0.180 4.300 4.480 0.000 0.000 0.263 192 M C 2.344 178.746 176.300 0.170 0.000 1.065 192 M CA 1.333 56.658 55.300 0.043 0.000 1.122 192 M CB -0.247 32.393 32.600 0.066 0.000 1.365 192 M HN 0.238 nan 8.290 nan 0.000 0.411 193 C N 0.569 120.044 119.300 0.292 0.000 2.429 193 C HA -0.115 4.345 4.460 0.000 0.000 0.277 193 C C 2.470 177.689 174.990 0.382 0.000 1.262 193 C CA 0.877 60.187 59.018 0.487 0.000 1.733 193 C CB -1.044 26.968 27.740 0.454 0.000 2.010 193 C HN 0.547 nan 8.230 nan 0.000 0.483 194 E N -0.283 120.050 120.200 0.221 0.000 2.130 194 E HA -0.292 4.058 4.350 0.000 0.000 0.196 194 E C 1.821 178.482 176.600 0.102 0.000 0.998 194 E CA 1.643 58.131 56.400 0.147 0.000 0.806 194 E CB -0.365 29.387 29.700 0.087 0.000 0.738 194 E HN 0.774 nan 8.360 nan 0.000 0.459 195 H N -0.267 118.754 119.070 -0.081 0.000 2.387 195 H HA -0.131 4.425 4.556 0.000 0.000 0.299 195 H C 0.953 176.140 175.328 -0.234 0.000 1.099 195 H CA 1.482 57.371 56.048 -0.264 0.000 1.315 195 H CB -0.124 29.305 29.762 -0.555 0.000 1.380 195 H HN 0.089 nan 8.280 nan 0.000 0.513 196 F N -0.724 119.368 119.950 0.235 0.000 2.660 196 F HA 0.247 4.774 4.527 0.000 0.000 0.297 196 F C 1.756 177.711 175.800 0.258 0.000 1.132 196 F CA 0.080 58.239 58.000 0.265 0.000 1.372 196 F CB 0.566 39.897 39.000 0.552 0.000 1.003 196 F HN 0.375 nan 8.300 nan 0.000 0.524 197 G N -0.498 108.445 108.800 0.239 0.000 2.189 197 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 197 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 197 G C -0.067 174.848 174.900 0.025 0.000 0.975 197 G CA -0.058 45.093 45.100 0.085 0.000 0.644 197 G HN 0.351 nan 8.290 nan 0.000 0.537 198 Y N 0.252 120.576 120.300 0.040 0.000 2.335 198 Y HA 0.673 5.223 4.550 0.000 0.000 0.323 198 Y C 0.692 176.634 175.900 0.069 0.000 1.224 198 Y CA -0.974 57.126 58.100 0.001 0.000 1.241 198 Y CB 1.164 39.555 38.460 -0.115 0.000 1.235 198 Y HN 0.154 nan 8.280 nan 0.000 0.492 199 E N 1.099 121.426 120.200 0.213 0.000 2.234 199 E HA 0.454 4.804 4.350 0.000 0.000 0.266 199 E C -1.603 175.088 176.600 0.152 0.000 0.877 199 E CA -0.706 55.782 56.400 0.146 0.000 0.758 199 E CB 1.868 31.609 29.700 0.067 0.000 1.170 199 E HN 0.442 nan 8.360 nan 0.000 0.415 200 V N 4.864 124.858 119.914 0.134 0.000 2.637 200 V HA 0.061 4.181 4.120 0.000 0.000 0.296 200 V C 1.070 177.194 176.094 0.051 0.000 1.046 200 V CA 0.140 62.501 62.300 0.103 0.000 1.066 200 V CB 1.192 33.059 31.823 0.073 0.000 0.968 200 V HN 0.671 nan 8.190 nan 0.000 0.483 201 K N 2.412 122.831 120.400 0.033 0.000 2.424 201 K HA 0.299 4.619 4.320 0.000 0.000 0.198 201 K C 0.390 176.986 176.600 -0.007 0.000 1.190 201 K CA 0.337 56.626 56.287 0.004 0.000 0.935 201 K CB 0.653 33.145 32.500 -0.013 0.000 1.087 201 K HN 0.611 nan 8.250 nan 0.000 0.524 202 K N 0.600 120.994 120.400 -0.011 0.000 2.508 202 K HA 0.370 4.690 4.320 0.000 0.000 0.260 202 K C -1.904 174.673 176.600 -0.038 0.000 0.949 202 K CA -0.725 55.550 56.287 -0.021 0.000 0.834 202 K CB 1.480 33.968 32.500 -0.019 0.000 1.365 202 K HN -0.124 nan 8.250 nan 0.000 0.437 203 L N 3.085 124.289 121.223 -0.031 0.000 2.611 203 L HA 0.405 4.745 4.340 0.000 0.000 0.263 203 L C -1.775 175.100 176.870 0.010 0.000 0.969 203 L CA -0.009 54.811 54.840 -0.034 0.000 0.894 203 L CB 1.434 43.462 42.059 -0.051 0.000 1.229 203 L HN 0.827 nan 8.230 nan 0.000 0.416 204 E N 4.150 124.371 120.200 0.035 0.000 2.218 204 E HA 0.453 4.803 4.350 0.000 0.000 0.263 204 E C -1.104 175.553 176.600 0.095 0.000 0.879 204 E CA -0.784 55.645 56.400 0.049 0.000 0.762 204 E CB 1.624 31.330 29.700 0.010 0.000 1.166 204 E HN 0.615 nan 8.360 nan 0.000 0.415 205 R N 2.671 123.223 120.500 0.086 0.000 2.221 205 R HA 0.184 4.524 4.340 0.000 0.000 0.327 205 R C 0.632 176.864 176.300 -0.114 0.000 1.033 205 R CA 0.322 56.394 56.100 -0.047 0.000 0.887 205 R CB 0.683 30.925 30.300 -0.096 0.000 1.057 205 R HN 0.670 nan 8.270 nan 0.000 0.455 206 T N 1.047 115.510 114.554 -0.151 0.000 3.001 206 T HA 0.215 4.565 4.350 0.000 0.000 0.251 206 T C 0.557 175.188 174.700 -0.115 0.000 1.040 206 T CA -0.270 61.771 62.100 -0.098 0.000 0.985 206 T CB 0.147 68.974 68.868 -0.067 0.000 1.011 206 T HN 0.557 nan 8.240 nan 0.000 0.509 207 R N 0.016 120.405 120.500 -0.185 0.000 2.633 207 R HA 0.557 4.897 4.340 0.000 0.000 0.255 207 R C -2.264 173.900 176.300 -0.226 0.000 1.106 207 R CA -0.704 55.301 56.100 -0.158 0.000 0.959 207 R CB 1.299 31.537 30.300 -0.103 0.000 1.259 207 R HN 0.279 nan 8.270 nan 0.000 0.453 208 I N 6.557 127.010 120.570 -0.194 0.000 2.410 208 I HA 0.268 4.438 4.170 0.000 0.000 0.286 208 I C 0.940 177.057 176.117 -0.000 0.000 1.009 208 I CA -0.568 60.627 61.300 -0.176 0.000 1.111 208 I CB 1.731 39.487 38.000 -0.407 0.000 1.262 208 I HN 0.883 nan 8.210 nan 0.000 0.443 209 M N 3.532 123.142 119.600 0.017 0.000 7.319 209 M HA -0.406 4.074 4.480 0.000 0.000 0.311 209 M C 1.415 177.749 176.300 0.057 0.000 0.480 209 M CA 2.425 57.764 55.300 0.065 0.000 1.311 209 M CB -1.066 31.587 32.600 0.089 0.000 0.421 209 M HN 0.854 nan 8.290 nan 0.000 0.731 210 N N 1.101 119.844 118.700 0.072 0.000 2.463 210 N HA 0.072 4.812 4.740 0.000 0.000 0.181 210 N C 0.012 175.563 175.510 0.069 0.000 1.078 210 N CA 0.746 53.830 53.050 0.058 0.000 0.902 210 N CB 0.072 38.586 38.487 0.045 0.000 0.970 210 N HN 0.362 nan 8.380 nan 0.000 0.451 211 V N 1.258 121.240 119.914 0.115 0.000 2.612 211 V HA 0.448 4.568 4.120 0.000 0.000 0.301 211 V C 0.241 176.370 176.094 0.058 0.000 1.046 211 V CA -0.720 61.658 62.300 0.130 0.000 0.946 211 V CB 1.538 33.535 31.823 0.289 0.000 1.003 211 V HN 0.471 nan 8.190 nan 0.000 0.459 212 S N 2.998 118.724 115.700 0.044 0.000 2.595 212 S HA 0.530 5.000 4.470 0.000 0.000 0.281 212 S C 0.450 175.056 174.600 0.010 0.000 1.117 212 S CA -0.732 57.468 58.200 0.001 0.000 0.873 212 S CB 1.628 64.826 63.200 -0.003 0.000 1.108 212 S HN 0.515 nan 8.310 nan 0.000 0.477 213 L N 1.439 122.655 121.223 -0.013 0.000 2.127 213 L HA -0.031 4.309 4.340 0.000 0.000 0.211 213 L C 1.546 178.426 176.870 0.017 0.000 1.089 213 L CA 1.024 55.864 54.840 0.000 0.000 0.757 213 L CB -0.425 41.627 42.059 -0.012 0.000 0.899 213 L HN 0.913 nan 8.230 nan 0.000 0.434 214 S N -0.148 115.559 115.700 0.013 0.000 2.702 214 S HA 0.085 4.555 4.470 0.000 0.000 0.314 214 S C 1.182 175.795 174.600 0.022 0.000 1.244 214 S CA 0.781 58.990 58.200 0.015 0.000 1.058 214 S CB 0.019 63.228 63.200 0.014 0.000 0.783 214 S HN 0.699 nan 8.310 nan 0.000 0.503 215 G N 4.064 112.876 108.800 0.019 0.000 2.162 215 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 215 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 215 G C 0.103 175.017 174.900 0.023 0.000 0.976 215 G CA 0.308 45.420 45.100 0.019 0.000 0.655 215 G HN 0.762 nan 8.290 nan 0.000 0.533 216 I N 2.779 123.368 120.570 0.032 0.000 2.337 216 I HA 0.268 4.438 4.170 0.000 0.000 0.285 216 I C -1.763 174.380 176.117 0.042 0.000 1.041 216 I CA -2.261 59.065 61.300 0.044 0.000 1.199 216 I CB 1.315 39.356 38.000 0.068 0.000 1.370 216 I HN -0.101 nan 8.210 nan 0.000 0.470 217 P HA -0.004 nan 4.420 nan 0.000 0.269 217 P C -0.238 177.096 177.300 0.056 0.000 1.215 217 P CA -0.509 62.611 63.100 0.034 0.000 0.780 217 P CB 0.892 32.604 31.700 0.020 0.000 0.898 218 L N 1.908 123.165 121.223 0.056 0.000 2.559 218 L HA 0.190 4.530 4.340 0.000 0.000 0.282 218 L C 1.505 178.448 176.870 0.123 0.000 1.232 218 L CA 2.096 56.981 54.840 0.075 0.000 0.885 218 L CB -1.071 41.023 42.059 0.058 0.000 1.131 218 L HN 0.843 nan 8.230 nan 0.000 0.498 219 G N 2.331 111.240 108.800 0.182 0.000 2.143 219 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 219 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 219 G C 0.157 175.264 174.900 0.345 0.000 0.991 219 G CA 0.283 45.597 45.100 0.357 0.000 0.689 219 G HN 0.608 nan 8.290 nan 0.000 0.522 220 E N -0.573 119.770 120.200 0.238 0.000 2.320 220 E HA 0.706 5.056 4.350 0.000 0.000 0.264 220 E C 0.132 176.892 176.600 0.267 0.000 0.923 220 E CA -0.579 55.912 56.400 0.152 0.000 0.796 220 E CB 1.923 31.643 29.700 0.034 0.000 1.262 220 E HN 0.626 nan 8.360 nan 0.000 0.428 221 W N 0.328 121.684 121.300 0.093 0.000 3.118 221 W HA 0.677 5.337 4.660 0.000 0.000 0.328 221 W C -0.992 175.573 176.519 0.077 0.000 1.239 221 W CA -0.886 56.517 57.345 0.096 0.000 1.176 221 W CB 1.058 30.592 29.460 0.123 0.000 1.433 221 W HN 0.553 nan 8.180 nan 0.000 0.562 222 R N 0.377 121.162 120.500 0.476 0.000 2.734 222 R HA 0.401 4.741 4.340 0.000 0.000 0.271 222 R C -0.842 175.696 176.300 0.397 0.000 1.021 222 R CA -0.950 55.333 56.100 0.305 0.000 0.893 222 R CB 1.814 32.181 30.300 0.111 0.000 1.244 222 R HN 0.224 nan 8.270 nan 0.000 0.464 223 D N 0.859 121.439 120.400 0.299 0.000 2.360 223 D HA 0.137 4.777 4.640 0.000 0.000 0.242 223 D C -0.054 176.325 176.300 0.132 0.000 1.184 223 D CA 0.013 54.139 54.000 0.210 0.000 0.930 223 D CB 0.937 41.841 40.800 0.174 0.000 1.161 223 D HN 0.240 nan 8.370 nan 0.000 0.447 224 L N 1.249 122.520 121.223 0.080 0.000 2.331 224 L HA 0.095 4.435 4.340 0.000 0.000 0.278 224 L C 1.259 178.159 176.870 0.050 0.000 1.106 224 L CA -0.471 54.399 54.840 0.049 0.000 0.824 224 L CB 0.804 42.852 42.059 -0.017 0.000 1.142 224 L HN 0.446 nan 8.230 nan 0.000 0.443 225 T N -1.650 112.934 114.554 0.049 0.000 2.946 225 T HA -0.015 4.335 4.350 0.000 0.000 0.311 225 T C 0.810 175.533 174.700 0.037 0.000 1.063 225 T CA -0.570 61.555 62.100 0.041 0.000 1.139 225 T CB 0.638 69.528 68.868 0.037 0.000 0.994 225 T HN 0.592 nan 8.240 nan 0.000 0.547 226 D N 1.818 122.238 120.400 0.033 0.000 2.191 226 D HA -0.146 4.494 4.640 0.000 0.000 0.195 226 D C 1.505 177.825 176.300 0.034 0.000 1.003 226 D CA 1.675 55.694 54.000 0.031 0.000 0.867 226 D CB -0.151 40.662 40.800 0.021 0.000 0.926 226 D HN 0.652 nan 8.370 nan 0.000 0.450 227 D N 0.536 120.955 120.400 0.031 0.000 2.095 227 D HA -0.136 4.504 4.640 0.000 0.000 0.192 227 D C 1.993 178.315 176.300 0.037 0.000 0.990 227 D CA 0.984 55.003 54.000 0.031 0.000 0.836 227 D CB -0.479 40.337 40.800 0.027 0.000 0.979 227 D HN 0.339 nan 8.370 nan 0.000 0.447 228 E N 0.058 120.278 120.200 0.034 0.000 2.136 228 E HA -0.220 4.130 4.350 0.000 0.000 0.202 228 E C 2.020 178.631 176.600 0.018 0.000 1.019 228 E CA 0.571 56.988 56.400 0.027 0.000 0.819 228 E CB -0.138 29.580 29.700 0.030 0.000 0.739 228 E HN 0.087 nan 8.360 nan 0.000 0.458 229 L N 0.994 122.239 121.223 0.037 0.000 1.994 229 L HA -0.158 4.182 4.340 0.000 0.000 0.208 229 L C 2.088 179.066 176.870 0.179 0.000 1.071 229 L CA 1.542 56.433 54.840 0.085 0.000 0.745 229 L CB -0.652 41.463 42.059 0.092 0.000 0.892 229 L HN 0.146 nan 8.230 nan 0.000 0.431 230 I N -0.475 120.165 120.570 0.118 0.000 2.090 230 I HA -0.324 3.846 4.170 0.000 0.000 0.236 230 I C 2.174 178.361 176.117 0.116 0.000 1.064 230 I CA 1.507 62.877 61.300 0.117 0.000 1.324 230 I CB -0.639 37.395 38.000 0.057 0.000 1.044 230 I HN 0.237 nan 8.210 nan 0.000 0.399 231 D N 0.777 121.217 120.400 0.068 0.000 2.242 231 D HA -0.276 4.364 4.640 0.000 0.000 0.190 231 D C 2.049 178.370 176.300 0.035 0.000 1.012 231 D CA 1.692 55.721 54.000 0.048 0.000 0.875 231 D CB -0.487 40.334 40.800 0.034 0.000 0.922 231 D HN 0.329 nan 8.370 nan 0.000 0.448 232 L N -0.817 120.407 121.223 0.002 0.000 2.023 232 L HA -0.120 4.220 4.340 0.000 0.000 0.205 232 L C 2.341 179.131 176.870 -0.134 0.000 1.073 232 L CA 1.111 55.887 54.840 -0.107 0.000 0.745 232 L CB -0.315 41.599 42.059 -0.242 0.000 0.900 232 L HN -0.127 nan 8.230 nan 0.000 0.435 233 F N 0.589 120.494 119.950 -0.076 0.000 2.161 233 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 233 F C 2.445 178.226 175.800 -0.032 0.000 1.089 233 F CA 1.469 59.429 58.000 -0.066 0.000 1.282 233 F CB -0.317 38.649 39.000 -0.056 0.000 1.010 233 F HN 0.029 nan 8.300 nan 0.000 0.485 234 K N 0.121 120.616 120.400 0.158 0.000 2.097 234 K HA -0.079 4.241 4.320 0.000 0.000 0.205 234 K C 1.873 178.519 176.600 0.077 0.000 1.050 234 K CA 0.949 57.298 56.287 0.103 0.000 0.938 234 K CB -0.787 31.759 32.500 0.077 0.000 0.718 234 K HN 0.328 nan 8.250 nan 0.000 0.442 235 L N 1.571 122.830 121.223 0.059 0.000 2.721 235 L HA 0.011 4.351 4.340 0.000 0.000 0.241 235 L C 0.620 177.567 176.870 0.128 0.000 1.168 235 L CA 0.344 55.238 54.840 0.090 0.000 0.866 235 L CB -0.356 41.753 42.059 0.083 0.000 0.996 235 L HN 0.067 nan 8.230 nan 0.000 0.451 236 I N 0.151 120.764 120.570 0.071 0.000 2.509 236 I HA 0.253 4.423 4.170 0.000 0.000 0.293 236 I C -0.519 175.646 176.117 0.081 0.000 1.020 236 I CA -0.460 60.881 61.300 0.068 0.000 1.088 236 I CB 1.897 39.881 38.000 -0.026 0.000 1.267 236 I HN 0.057 nan 8.210 nan 0.000 0.430 237 E N 3.295 123.543 120.200 0.081 0.000 2.353 237 E HA 0.186 4.536 4.350 0.000 0.000 0.252 237 E C -1.496 175.142 176.600 0.063 0.000 1.080 237 E CA -0.454 55.984 56.400 0.065 0.000 0.716 237 E CB -0.823 28.910 29.700 0.055 0.000 1.051 237 E HN 0.444 nan 8.360 nan 0.000 0.428 238 N N 0.616 119.361 118.700 0.076 0.000 2.982 238 N HA 0.643 5.383 4.740 0.000 0.000 0.319 238 N C -0.626 174.919 175.510 0.057 0.000 1.372 238 N CA -0.562 52.539 53.050 0.085 0.000 0.735 238 N CB 0.795 39.383 38.487 0.169 0.000 1.158 238 N HN 0.217 nan 8.380 nan 0.000 0.505 239 S N -1.475 114.258 115.700 0.056 0.000 2.542 239 S HA 0.297 4.767 4.470 0.000 0.000 0.276 239 S C -0.424 174.197 174.600 0.034 0.000 1.148 239 S CA -0.582 57.642 58.200 0.039 0.000 0.886 239 S CB 0.937 64.156 63.200 0.032 0.000 1.109 239 S HN 0.322 nan 8.310 nan 0.000 0.458 240 S N 1.945 117.662 115.700 0.028 0.000 2.562 240 S HA 0.268 4.738 4.470 0.000 0.000 0.221 240 S C 0.526 175.137 174.600 0.018 0.000 0.975 240 S CA 0.083 58.297 58.200 0.022 0.000 0.918 240 S CB 0.005 63.218 63.200 0.023 0.000 0.772 240 S HN 0.631 nan 8.310 nan 0.000 0.531 241 S N 0.909 116.620 115.700 0.019 0.000 2.810 241 S HA 0.552 5.022 4.470 0.000 0.000 0.315 241 S C -0.003 174.605 174.600 0.014 0.000 1.138 241 S CA -0.789 57.419 58.200 0.014 0.000 0.889 241 S CB 1.364 64.572 63.200 0.014 0.000 1.236 241 S HN 0.318 nan 8.310 nan 0.000 0.548 242 E N -0.878 119.328 120.200 0.010 0.000 2.490 242 E HA 0.465 4.815 4.350 0.000 0.000 0.184 242 E C 0.061 176.664 176.600 0.005 0.000 0.927 242 E CA -0.212 56.193 56.400 0.008 0.000 1.387 242 E CB -0.682 29.023 29.700 0.007 0.000 1.570 242 E HN 0.502 nan 8.360 nan 0.000 0.762 243 V N 0.000 119.917 119.914 0.005 0.000 2.409 243 V HA 0.000 4.120 4.120 0.000 0.000 0.244 243 V CA 0.000 62.302 62.300 0.003 0.000 1.235 243 V CB 0.000 31.825 31.823 0.003 0.000 1.184 243 V HN 0.000 nan 8.190 nan 0.000 0.556