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 1x9h_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQLLQDYLNW ENYILRRVDF PTSYVVEGEV VRIEAMPRLY ISGMGGSGVV DATA SEQUENCE ADLIRDFSLT WNWEVEVIAV KDYFLKARDG LLIAVSYSGN TIETLYTVEY DATA SEQUENCE AKRRRIPAVA ITTGGRLAQM GVPTVIVPKA SAPRAALPQL LTAALHVVAK DATA SEQUENCE VYGIDVKIPE GLEPPNEALI HKLVEEFQKR PTIIAAESMR GVAYRVKNEF DATA SEQUENCE NENAKIEPSV EILPEAHHNW IEGSERAVVA LTSPHIPKEH QERVKATVEI DATA SEQUENCE VGGSIYAVEM HPKGVLSFLR DVGIASVKLA EIRGVNPLAT PRIDALKRRL DATA SEQUENCE Q 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 Q N -0.338 119.463 119.800 0.002 0.000 2.112 3 Q HA -0.169 4.172 4.340 0.003 0.000 0.206 3 Q C 1.745 177.737 176.000 -0.014 0.000 0.987 3 Q CA 1.980 57.783 55.803 0.001 0.000 0.858 3 Q CB -0.261 28.475 28.738 -0.004 0.000 0.905 3 Q HN 0.707 nan 8.270 nan 0.000 0.420 4 L N 0.424 121.630 121.223 -0.028 0.000 2.027 4 L HA -0.155 4.187 4.340 0.003 0.000 0.206 4 L C 2.194 179.037 176.870 -0.045 0.000 1.074 4 L CA 1.506 56.300 54.840 -0.077 0.000 0.745 4 L CB -0.879 41.156 42.059 -0.040 0.000 0.898 4 L HN 0.384 nan 8.230 nan 0.000 0.433 5 L N -0.463 120.790 121.223 0.049 0.000 2.012 5 L HA -0.249 4.093 4.340 0.003 0.000 0.210 5 L C 2.548 179.446 176.870 0.046 0.000 1.073 5 L CA 2.095 56.991 54.840 0.094 0.000 0.748 5 L CB -0.909 41.172 42.059 0.036 0.000 0.891 5 L HN 0.481 nan 8.230 nan 0.000 0.431 6 Q N -0.429 119.383 119.800 0.020 0.000 2.124 6 Q HA -0.214 4.128 4.340 0.003 0.000 0.202 6 Q C 1.907 177.930 176.000 0.037 0.000 0.977 6 Q CA 1.963 57.781 55.803 0.024 0.000 0.850 6 Q CB -0.389 28.368 28.738 0.032 0.000 0.901 6 Q HN 0.565 nan 8.270 nan 0.000 0.429 7 D N -1.070 119.350 120.400 0.032 0.000 2.092 7 D HA -0.185 4.457 4.640 0.003 0.000 0.193 7 D C 1.691 178.016 176.300 0.043 0.000 0.994 7 D CA 1.368 55.441 54.000 0.121 0.000 0.828 7 D CB -0.389 40.428 40.800 0.027 0.000 0.963 7 D HN 0.413 nan 8.370 nan 0.000 0.450 8 Y N 0.670 120.888 120.300 -0.136 0.000 2.165 8 Y HA -0.160 4.392 4.550 0.003 0.000 0.286 8 Y C 2.545 178.165 175.900 -0.468 0.000 1.155 8 Y CA 0.573 58.292 58.100 -0.634 0.000 1.164 8 Y CB -0.288 37.798 38.460 -0.623 0.000 0.978 8 Y HN -0.033 nan 8.280 nan 0.000 0.513 9 L N -0.212 120.960 121.223 -0.084 0.000 2.131 9 L HA -0.225 4.117 4.340 0.003 0.000 0.210 9 L C 1.253 178.082 176.870 -0.069 0.000 1.092 9 L CA 0.949 55.744 54.840 -0.076 0.000 0.759 9 L CB -0.406 41.629 42.059 -0.040 0.000 0.903 9 L HN 0.280 nan 8.230 nan 0.000 0.435 10 N N -1.377 117.270 118.700 -0.087 0.000 2.383 10 N HA -0.085 4.657 4.740 0.003 0.000 0.192 10 N C 1.212 176.445 175.510 -0.462 0.000 1.141 10 N CA 0.149 53.072 53.050 -0.212 0.000 0.851 10 N CB 0.020 38.402 38.487 -0.175 0.000 0.976 10 N HN 0.308 nan 8.380 nan 0.000 0.465 11 W N 2.359 123.373 121.300 -0.476 0.000 2.325 11 W HA -0.182 4.479 4.660 0.003 0.000 0.299 11 W C 2.106 178.414 176.519 -0.351 0.000 1.215 11 W CA 1.144 58.215 57.345 -0.455 0.000 1.244 11 W CB -0.488 28.908 29.460 -0.106 0.000 1.140 11 W HN 0.393 nan 8.180 nan 0.000 0.523 12 E N -0.791 119.408 120.200 -0.001 0.000 2.268 12 E HA -0.197 4.155 4.350 0.003 0.000 0.195 12 E C 1.500 178.079 176.600 -0.036 0.000 0.995 12 E CA 1.327 57.731 56.400 0.007 0.000 0.836 12 E CB -0.745 28.975 29.700 0.033 0.000 0.763 12 E HN 0.156 nan 8.360 nan 0.000 0.491 13 N N 0.323 118.942 118.700 -0.135 0.000 2.459 13 N HA -0.100 4.642 4.740 0.003 0.000 0.181 13 N C 0.454 176.065 175.510 0.168 0.000 1.046 13 N CA 0.898 53.935 53.050 -0.021 0.000 0.904 13 N CB -0.068 38.409 38.487 -0.016 0.000 0.964 13 N HN 0.536 nan 8.380 nan 0.000 0.444 14 Y N -0.065 120.255 120.300 0.034 0.000 2.524 14 Y HA 0.364 4.916 4.550 0.003 0.000 0.266 14 Y C 0.453 176.335 175.900 -0.029 0.000 1.180 14 Y CA -0.830 57.263 58.100 -0.011 0.000 1.244 14 Y CB 0.343 38.769 38.460 -0.057 0.000 1.125 14 Y HN -0.168 nan 8.280 nan 0.000 0.524 15 I N 2.627 123.263 120.570 0.110 0.000 2.533 15 I HA -0.033 4.138 4.170 0.003 0.000 0.284 15 I C -0.202 175.975 176.117 0.101 0.000 1.109 15 I CA 0.245 61.592 61.300 0.077 0.000 1.412 15 I CB 0.553 38.587 38.000 0.057 0.000 1.396 15 I HN 0.095 nan 8.210 nan 0.000 0.543 16 L N 7.407 128.704 121.223 0.123 0.000 2.326 16 L HA 0.354 4.695 4.340 0.003 0.000 0.278 16 L C 1.273 178.259 176.870 0.192 0.000 1.092 16 L CA -0.683 54.231 54.840 0.124 0.000 0.810 16 L CB 0.997 43.128 42.059 0.119 0.000 1.153 16 L HN 0.604 nan 8.230 nan 0.000 0.439 17 R N 2.405 122.942 120.500 0.063 0.000 2.223 17 R HA 0.139 4.481 4.340 0.003 0.000 0.198 17 R C 0.240 176.414 176.300 -0.211 0.000 0.984 17 R CA 0.383 56.507 56.100 0.040 0.000 1.018 17 R CB 0.104 30.412 30.300 0.014 0.000 0.945 17 R HN 0.696 nan 8.270 nan 0.000 0.479 18 R N -0.922 119.356 120.500 -0.369 0.000 2.716 18 R HA 0.518 4.860 4.340 0.003 0.000 0.271 18 R C -0.963 175.116 176.300 -0.369 0.000 1.028 18 R CA -0.863 54.917 56.100 -0.534 0.000 0.883 18 R CB 1.469 31.628 30.300 -0.234 0.000 1.250 18 R HN -0.134 nan 8.270 nan 0.000 0.465 19 V N -2.039 117.722 119.914 -0.255 0.000 3.040 19 V HA 0.695 4.817 4.120 0.003 0.000 0.312 19 V C -1.444 174.674 176.094 0.040 0.000 1.115 19 V CA -0.773 61.513 62.300 -0.023 0.000 0.998 19 V CB 2.430 34.323 31.823 0.117 0.000 1.042 19 V HN 0.866 nan 8.190 nan 0.000 0.433 20 D N 2.300 122.757 120.400 0.095 0.000 2.879 20 D HA 0.736 5.378 4.640 0.003 0.000 0.236 20 D C -1.290 175.112 176.300 0.170 0.000 1.171 20 D CA 0.245 54.264 54.000 0.030 0.000 0.868 20 D CB 2.508 43.290 40.800 -0.030 0.000 1.598 20 D HN 0.801 nan 8.370 nan 0.000 0.497 21 F N -0.847 119.092 119.950 -0.019 0.000 2.688 21 F HA 0.500 5.029 4.527 0.003 0.000 0.308 21 F C -2.950 172.849 175.800 -0.002 0.000 1.117 21 F CA -1.851 56.140 58.000 -0.014 0.000 0.976 21 F CB 0.768 39.760 39.000 -0.012 0.000 1.291 21 F HN -0.071 nan 8.300 nan 0.000 0.439 22 P HA 0.202 nan 4.420 nan 0.000 0.274 22 P C 0.266 177.638 177.300 0.119 0.000 1.231 22 P CA -0.254 62.863 63.100 0.028 0.000 0.790 22 P CB 1.376 33.124 31.700 0.081 0.000 0.951 23 T N -2.792 111.788 114.554 0.043 0.000 3.145 23 T HA 0.270 4.622 4.350 0.003 0.000 0.255 23 T C 0.540 175.330 174.700 0.149 0.000 1.039 23 T CA -0.159 62.006 62.100 0.108 0.000 0.928 23 T CB -0.533 68.335 68.868 -0.001 0.000 1.029 23 T HN 0.597 nan 8.240 nan 0.000 0.554 24 S N 0.294 116.101 115.700 0.178 0.000 2.588 24 S HA 0.767 5.238 4.470 0.003 0.000 0.269 24 S C -1.422 173.355 174.600 0.296 0.000 1.157 24 S CA -1.163 57.139 58.200 0.172 0.000 0.824 24 S CB 1.660 64.883 63.200 0.038 0.000 1.126 24 S HN 0.712 nan 8.310 nan 0.000 0.464 25 Y N -2.323 117.993 120.300 0.025 0.000 2.713 25 Y HA 0.781 5.333 4.550 0.003 0.000 0.335 25 Y C -1.925 173.982 175.900 0.012 0.000 1.222 25 Y CA -1.578 56.534 58.100 0.020 0.000 1.061 25 Y CB 0.614 39.091 38.460 0.028 0.000 1.314 25 Y HN 0.559 nan 8.280 nan 0.000 0.453 26 V N 2.198 122.172 119.914 0.099 0.000 2.459 26 V HA 0.654 4.776 4.120 0.003 0.000 0.295 26 V C -0.858 175.269 176.094 0.055 0.000 1.029 26 V CA -0.827 61.473 62.300 0.001 0.000 0.874 26 V CB 1.432 33.267 31.823 0.020 0.000 0.985 26 V HN 0.652 nan 8.190 nan 0.000 0.438 27 V N 3.735 123.641 119.914 -0.014 0.000 2.409 27 V HA 0.423 4.545 4.120 0.003 0.000 0.290 27 V C 0.188 176.279 176.094 -0.005 0.000 1.017 27 V CA -0.648 61.667 62.300 0.024 0.000 0.841 27 V CB 1.061 32.900 31.823 0.027 0.000 1.003 27 V HN 1.039 nan 8.190 nan 0.000 0.426 28 E N 3.640 123.843 120.200 0.006 0.000 2.297 28 E HA -0.300 4.052 4.350 0.003 0.000 0.228 28 E C 1.331 177.924 176.600 -0.012 0.000 1.213 28 E CA 0.621 57.019 56.400 -0.004 0.000 0.712 28 E CB -1.218 28.478 29.700 -0.008 0.000 1.202 28 E HN 1.516 nan 8.360 nan 0.000 0.376 29 G N -0.017 108.777 108.800 -0.011 0.000 2.245 29 G HA2 -0.374 3.588 3.960 0.003 0.000 0.264 29 G HA3 -0.374 3.588 3.960 0.003 0.000 0.264 29 G C 0.066 174.948 174.900 -0.030 0.000 0.985 29 G CA 0.790 45.880 45.100 -0.016 0.000 0.625 29 G HN 0.434 nan 8.290 nan 0.000 0.536 30 E N 0.222 120.396 120.200 -0.043 0.000 2.227 30 E HA 0.503 4.855 4.350 0.003 0.000 0.282 30 E C 0.012 176.553 176.600 -0.100 0.000 1.015 30 E CA -0.737 55.626 56.400 -0.063 0.000 0.823 30 E CB 2.313 31.974 29.700 -0.065 0.000 1.081 30 E HN 0.102 nan 8.360 nan 0.000 0.396 31 V N 3.839 123.691 119.914 -0.104 0.000 2.488 31 V HA 0.097 4.219 4.120 0.003 0.000 0.277 31 V C -0.003 175.963 176.094 -0.214 0.000 1.046 31 V CA -0.449 61.764 62.300 -0.146 0.000 0.986 31 V CB 1.149 32.916 31.823 -0.093 0.000 0.989 31 V HN 0.404 nan 8.190 nan 0.000 0.475 32 V N 6.581 126.256 119.914 -0.399 0.000 2.435 32 V HA 0.506 4.627 4.120 0.003 0.000 0.290 32 V C 0.190 176.080 176.094 -0.340 0.000 1.030 32 V CA -0.816 61.213 62.300 -0.450 0.000 0.881 32 V CB 1.616 32.960 31.823 -0.798 0.000 0.983 32 V HN 0.787 nan 8.190 nan 0.000 0.445 33 R N 4.230 124.648 120.500 -0.138 0.000 2.393 33 R HA 0.531 4.873 4.340 0.003 0.000 0.310 33 R C -0.890 175.438 176.300 0.046 0.000 0.968 33 R CA -0.883 55.200 56.100 -0.029 0.000 0.867 33 R CB 1.652 31.936 30.300 -0.026 0.000 1.124 33 R HN 0.498 nan 8.270 nan 0.000 0.450 34 I N 4.226 124.869 120.570 0.122 0.000 2.406 34 I HA 0.070 4.242 4.170 0.003 0.000 0.293 34 I C 0.287 176.443 176.117 0.065 0.000 1.101 34 I CA 0.571 61.960 61.300 0.148 0.000 1.334 34 I CB -0.235 37.916 38.000 0.252 0.000 1.421 34 I HN 0.593 nan 8.210 nan 0.000 0.513 35 E N 4.036 124.247 120.200 0.018 0.000 2.343 35 E HA 0.697 5.049 4.350 0.003 0.000 0.270 35 E C -0.638 175.877 176.600 -0.142 0.000 0.895 35 E CA -1.122 55.245 56.400 -0.054 0.000 0.767 35 E CB 1.784 31.462 29.700 -0.038 0.000 1.248 35 E HN 0.578 nan 8.360 nan 0.000 0.440 36 A N 2.963 125.605 122.820 -0.297 0.000 2.546 36 A HA 0.289 4.611 4.320 0.003 0.000 0.243 36 A C -0.272 177.203 177.584 -0.182 0.000 1.063 36 A CA 0.321 52.003 52.037 -0.592 0.000 0.757 36 A CB -0.027 18.575 19.000 -0.664 0.000 0.991 36 A HN 0.431 nan 8.150 nan 0.000 0.503 37 M N 2.945 122.554 119.600 0.015 0.000 2.530 37 M HA 0.314 4.796 4.480 0.003 0.000 0.307 37 M C -2.027 174.433 176.300 0.267 0.000 1.161 37 M CA -2.131 53.263 55.300 0.158 0.000 0.903 37 M CB 1.451 34.156 32.600 0.175 0.000 1.711 37 M HN 0.282 nan 8.290 nan 0.000 0.451 38 P HA -0.075 nan 4.420 nan 0.000 0.218 38 P C -0.246 177.126 177.300 0.120 0.000 1.148 38 P CA 1.349 64.542 63.100 0.155 0.000 0.822 38 P CB 0.266 32.032 31.700 0.109 0.000 0.784 39 R N -0.274 120.295 120.500 0.115 0.000 2.295 39 R HA 0.466 4.807 4.340 0.003 0.000 0.324 39 R C -0.846 175.474 176.300 0.033 0.000 0.968 39 R CA -0.601 55.499 56.100 0.001 0.000 0.837 39 R CB 0.583 30.878 30.300 -0.008 0.000 1.133 39 R HN -0.064 nan 8.270 nan 0.000 0.450 40 L N 4.591 125.768 121.223 -0.077 0.000 2.294 40 L HA 0.441 4.783 4.340 0.003 0.000 0.283 40 L C -1.533 175.249 176.870 -0.146 0.000 1.015 40 L CA -0.465 54.387 54.840 0.020 0.000 0.831 40 L CB 0.417 42.503 42.059 0.044 0.000 1.217 40 L HN 0.525 nan 8.230 nan 0.000 0.420 41 Y N 5.606 125.963 120.300 0.096 0.000 2.313 41 Y HA 0.570 5.122 4.550 0.003 0.000 0.332 41 Y C 0.109 176.044 175.900 0.059 0.000 1.071 41 Y CA -0.300 57.840 58.100 0.068 0.000 1.169 41 Y CB 1.164 39.667 38.460 0.071 0.000 1.192 41 Y HN 0.400 nan 8.280 nan 0.000 0.487 42 I N 3.474 124.137 120.570 0.156 0.000 2.439 42 I HA 0.308 4.480 4.170 0.003 0.000 0.285 42 I C -0.617 175.543 176.117 0.073 0.000 1.021 42 I CA -0.644 60.715 61.300 0.098 0.000 1.091 42 I CB 1.525 39.563 38.000 0.062 0.000 1.242 42 I HN 0.573 nan 8.210 nan 0.000 0.439 43 S N 4.264 119.998 115.700 0.057 0.000 2.593 43 S HA 0.991 5.463 4.470 0.003 0.000 0.297 43 S C -0.179 174.416 174.600 -0.008 0.000 1.112 43 S CA -0.602 57.609 58.200 0.019 0.000 1.043 43 S CB 2.256 65.464 63.200 0.015 0.000 1.054 43 S HN 1.053 nan 8.310 nan 0.000 0.516 44 G N 1.548 110.325 108.800 -0.038 0.000 2.368 44 G HA2 0.412 4.373 3.960 0.003 0.000 0.303 44 G HA3 0.412 4.373 3.960 0.003 0.000 0.303 44 G C -1.566 173.293 174.900 -0.068 0.000 1.590 44 G CA -1.000 44.072 45.100 -0.046 0.000 0.938 44 G HN 0.606 nan 8.290 nan 0.000 0.675 45 M N 1.030 120.587 119.600 -0.073 0.000 2.508 45 M HA 0.726 5.208 4.480 0.003 0.000 0.327 45 M C 1.242 177.510 176.300 -0.053 0.000 1.160 45 M CA 0.303 55.553 55.300 -0.085 0.000 0.980 45 M CB 0.451 32.981 32.600 -0.116 0.000 1.693 45 M HN 2.238 nan 8.290 nan 0.000 0.452 46 G N 2.159 110.929 108.800 -0.049 0.000 2.622 46 G HA2 -0.304 3.658 3.960 0.003 0.000 0.307 46 G HA3 -0.304 3.658 3.960 0.003 0.000 0.307 46 G C 0.750 175.642 174.900 -0.013 0.000 1.226 46 G CA 0.554 45.638 45.100 -0.026 0.000 0.997 46 G HN 1.098 nan 8.290 nan 0.000 0.551 47 G N -0.570 108.222 108.800 -0.013 0.000 2.679 47 G HA2 0.232 4.194 3.960 0.003 0.000 0.212 47 G HA3 0.232 4.194 3.960 0.003 0.000 0.212 47 G C 1.828 176.725 174.900 -0.005 0.000 1.137 47 G CA 1.918 47.013 45.100 -0.009 0.000 0.787 47 G HN 0.896 nan 8.290 nan 0.000 0.534 48 S N -0.087 115.614 115.700 0.001 0.000 2.441 48 S HA 0.091 4.563 4.470 0.003 0.000 0.224 48 S C 2.431 177.031 174.600 -0.001 0.000 1.043 48 S CA 0.539 58.747 58.200 0.013 0.000 0.948 48 S CB 0.089 63.304 63.200 0.025 0.000 0.810 48 S HN 0.430 nan 8.310 nan 0.000 0.504 49 G N 1.162 109.952 108.800 -0.018 0.000 2.471 49 G HA2 -0.112 3.850 3.960 0.003 0.000 0.219 49 G HA3 -0.112 3.850 3.960 0.003 0.000 0.219 49 G C 1.424 176.309 174.900 -0.025 0.000 1.125 49 G CA 0.669 45.752 45.100 -0.030 0.000 0.775 49 G HN 0.383 nan 8.290 nan 0.000 0.548 50 V N 0.702 120.611 119.914 -0.009 0.000 2.453 50 V HA -0.213 3.909 4.120 0.003 0.000 0.252 50 V C 2.848 178.940 176.094 -0.003 0.000 1.068 50 V CA 2.169 64.471 62.300 0.002 0.000 1.070 50 V CB -0.263 31.577 31.823 0.029 0.000 0.664 50 V HN 0.214 nan 8.190 nan 0.000 0.461 51 V N 0.524 120.442 119.914 0.006 0.000 2.295 51 V HA -0.219 3.902 4.120 0.003 0.000 0.246 51 V C 2.852 178.955 176.094 0.016 0.000 1.049 51 V CA 2.150 64.463 62.300 0.022 0.000 1.024 51 V CB -1.390 30.452 31.823 0.031 0.000 0.648 51 V HN 0.677 nan 8.190 nan 0.000 0.447 52 A N 0.032 122.853 122.820 0.002 0.000 1.883 52 A HA -0.279 4.043 4.320 0.003 0.000 0.217 52 A C 2.011 179.571 177.584 -0.040 0.000 1.186 52 A CA 2.188 54.222 52.037 -0.005 0.000 0.624 52 A CB -0.703 18.291 19.000 -0.010 0.000 0.822 52 A HN 0.547 nan 8.150 nan 0.000 0.444 53 D N -0.016 120.349 120.400 -0.059 0.000 2.117 53 D HA -0.110 4.532 4.640 0.003 0.000 0.197 53 D C 1.967 178.181 176.300 -0.142 0.000 0.987 53 D CA 1.129 55.076 54.000 -0.089 0.000 0.829 53 D CB -0.349 40.409 40.800 -0.069 0.000 0.961 53 D HN 0.465 nan 8.370 nan 0.000 0.460 54 L N 0.397 121.529 121.223 -0.153 0.000 2.109 54 L HA -0.055 4.287 4.340 0.003 0.000 0.207 54 L C 2.524 179.139 176.870 -0.425 0.000 1.086 54 L CA 0.526 55.165 54.840 -0.336 0.000 0.760 54 L CB -0.210 41.703 42.059 -0.243 0.000 0.910 54 L HN 0.005 nan 8.230 nan 0.000 0.437 55 I N -0.364 120.148 120.570 -0.098 0.000 2.286 55 I HA -0.296 3.876 4.170 0.003 0.000 0.248 55 I C 2.830 178.872 176.117 -0.125 0.000 1.115 55 I CA 1.115 62.448 61.300 0.054 0.000 1.392 55 I CB -0.339 37.769 38.000 0.180 0.000 1.065 55 I HN 0.281 nan 8.210 nan 0.000 0.418 56 R N 1.128 121.544 120.500 -0.140 0.000 2.073 56 R HA -0.199 4.142 4.340 0.003 0.000 0.234 56 R C 1.876 178.032 176.300 -0.240 0.000 1.134 56 R CA 2.016 58.019 56.100 -0.163 0.000 0.952 56 R CB -0.149 30.079 30.300 -0.120 0.000 0.850 56 R HN 0.257 nan 8.270 nan 0.000 0.433 57 D N 0.075 120.297 120.400 -0.297 0.000 2.116 57 D HA -0.201 4.441 4.640 0.003 0.000 0.193 57 D C 1.760 177.856 176.300 -0.340 0.000 0.998 57 D CA 1.552 55.350 54.000 -0.336 0.000 0.836 57 D CB -0.458 40.079 40.800 -0.439 0.000 0.951 57 D HN 0.292 nan 8.370 nan 0.000 0.449 58 F N 1.174 120.961 119.950 -0.271 0.000 2.171 58 F HA -0.199 4.330 4.527 0.003 0.000 0.300 58 F C 2.749 178.054 175.800 -0.825 0.000 1.090 58 F CA 1.003 58.798 58.000 -0.342 0.000 1.293 58 F CB -0.315 38.487 39.000 -0.330 0.000 1.013 58 F HN -0.019 nan 8.300 nan 0.000 0.486 59 S N 0.639 115.813 115.700 -0.878 0.000 2.399 59 S HA -0.148 4.324 4.470 0.003 0.000 0.231 59 S C 1.809 176.181 174.600 -0.380 0.000 1.022 59 S CA 0.993 58.659 58.200 -0.889 0.000 0.983 59 S CB -0.848 62.130 63.200 -0.370 0.000 0.803 59 S HN 0.410 nan 8.310 nan 0.000 0.480 60 L N 0.813 121.871 121.223 -0.275 0.000 2.068 60 L HA -0.007 4.335 4.340 0.003 0.000 0.204 60 L C 3.023 179.766 176.870 -0.213 0.000 1.076 60 L CA 1.456 56.192 54.840 -0.173 0.000 0.753 60 L CB -1.263 40.725 42.059 -0.119 0.000 0.910 60 L HN 0.324 nan 8.230 nan 0.000 0.439 61 T N -1.319 113.054 114.554 -0.302 0.000 2.746 61 T HA -0.199 4.153 4.350 0.003 0.000 0.267 61 T C 1.029 175.351 174.700 -0.631 0.000 1.039 61 T CA 1.574 63.372 62.100 -0.503 0.000 1.142 61 T CB -0.289 68.198 68.868 -0.636 0.000 0.866 61 T HN 0.406 nan 8.240 nan 0.000 0.444 62 W N 1.125 122.359 121.300 -0.110 0.000 3.239 62 W HA 0.419 5.081 4.660 0.003 0.000 0.368 62 W C 0.642 177.206 176.519 0.076 0.000 1.154 62 W CA -0.814 56.528 57.345 -0.004 0.000 1.860 62 W CB -0.305 29.191 29.460 0.059 0.000 1.094 62 W HN 0.120 nan 8.180 nan 0.000 0.643 63 N N 0.124 118.895 118.700 0.119 0.000 2.738 63 N HA -0.186 4.556 4.740 0.003 0.000 0.249 63 N C -0.594 175.099 175.510 0.304 0.000 1.047 63 N CA 0.506 53.645 53.050 0.148 0.000 0.707 63 N CB -1.159 37.402 38.487 0.123 0.000 0.937 63 N HN 0.042 nan 8.380 nan 0.000 0.545 64 W N 0.654 122.009 121.300 0.093 0.000 2.137 64 W HA 0.169 4.831 4.660 0.003 0.000 0.344 64 W C 1.906 178.437 176.519 0.020 0.000 1.286 64 W CA -0.464 56.912 57.345 0.052 0.000 1.240 64 W CB 0.073 29.544 29.460 0.020 0.000 1.141 64 W HN 0.221 nan 8.180 nan 0.000 0.579 65 E N 0.907 121.242 120.200 0.225 0.000 2.208 65 E HA -0.095 4.257 4.350 0.003 0.000 0.193 65 E C 0.737 177.407 176.600 0.117 0.000 0.988 65 E CA 0.343 56.827 56.400 0.139 0.000 0.828 65 E CB 0.060 29.826 29.700 0.109 0.000 0.763 65 E HN 0.123 nan 8.360 nan 0.000 0.478 66 V N 1.961 121.935 119.914 0.101 0.000 2.843 66 V HA -0.057 4.065 4.120 0.003 0.000 0.305 66 V C -0.029 176.093 176.094 0.047 0.000 1.065 66 V CA 0.163 62.484 62.300 0.034 0.000 1.116 66 V CB 1.253 32.950 31.823 -0.209 0.000 0.968 66 V HN 0.114 nan 8.190 nan 0.000 0.487 67 E N 4.824 125.029 120.200 0.008 0.000 2.081 67 E HA 0.426 4.778 4.350 0.003 0.000 0.276 67 E C -1.264 175.281 176.600 -0.092 0.000 0.950 67 E CA -0.592 55.790 56.400 -0.030 0.000 0.776 67 E CB 1.455 31.135 29.700 -0.034 0.000 1.094 67 E HN 0.584 nan 8.360 nan 0.000 0.402 68 V N 6.607 126.474 119.914 -0.078 0.000 2.439 68 V HA 0.365 4.486 4.120 0.003 0.000 0.282 68 V C 0.165 176.174 176.094 -0.141 0.000 1.039 68 V CA -0.427 61.813 62.300 -0.101 0.000 0.913 68 V CB 1.114 32.913 31.823 -0.039 0.000 0.983 68 V HN 0.646 nan 8.190 nan 0.000 0.460 69 I N 3.959 124.404 120.570 -0.207 0.000 2.447 69 I HA 0.626 4.798 4.170 0.003 0.000 0.287 69 I C 0.294 176.387 176.117 -0.040 0.000 1.023 69 I CA -0.555 60.650 61.300 -0.158 0.000 1.083 69 I CB 1.866 39.690 38.000 -0.295 0.000 1.245 69 I HN 0.665 nan 8.210 nan 0.000 0.434 70 A N 6.496 129.304 122.820 -0.020 0.000 2.328 70 A HA 0.706 5.028 4.320 0.003 0.000 0.284 70 A C -0.461 177.136 177.584 0.021 0.000 1.160 70 A CA -0.335 51.699 52.037 -0.006 0.000 0.818 70 A CB 0.701 19.672 19.000 -0.049 0.000 1.087 70 A HN 0.471 nan 8.150 nan 0.000 0.504 71 V N 3.781 123.714 119.914 0.032 0.000 2.349 71 V HA 0.322 4.444 4.120 0.003 0.000 0.284 71 V C -0.040 176.031 176.094 -0.038 0.000 1.014 71 V CA -0.442 61.870 62.300 0.020 0.000 0.826 71 V CB 1.179 33.036 31.823 0.058 0.000 1.009 71 V HN 0.909 nan 8.190 nan 0.000 0.431 72 K N 3.151 123.511 120.400 -0.068 0.000 3.122 72 K HA 0.511 4.833 4.320 0.003 0.000 0.193 72 K C -0.948 175.567 176.600 -0.141 0.000 1.141 72 K CA -0.352 55.869 56.287 -0.109 0.000 0.975 72 K CB 0.822 33.255 32.500 -0.112 0.000 1.173 72 K HN 0.700 nan 8.250 nan 0.000 0.546 73 D N -1.415 118.882 120.400 -0.172 0.000 2.639 73 D HA 0.135 4.777 4.640 0.003 0.000 0.271 73 D C 0.279 176.366 176.300 -0.355 0.000 1.254 73 D CA -0.619 53.249 54.000 -0.220 0.000 0.810 73 D CB 0.629 41.397 40.800 -0.055 0.000 1.351 73 D HN -0.016 nan 8.370 nan 0.000 0.427 74 Y N -0.018 119.917 120.300 -0.608 0.000 2.333 74 Y HA 0.149 4.701 4.550 0.003 0.000 0.290 74 Y C 0.608 176.101 175.900 -0.679 0.000 1.144 74 Y CA 0.905 58.444 58.100 -0.934 0.000 1.228 74 Y CB 0.002 37.373 38.460 -1.814 0.000 0.985 74 Y HN 0.121 nan 8.280 nan 0.000 0.542 75 F N 0.334 120.328 119.950 0.074 0.000 2.375 75 F HA 0.381 4.909 4.527 0.003 0.000 0.361 75 F C -0.486 175.209 175.800 -0.176 0.000 1.117 75 F CA -1.214 56.766 58.000 -0.032 0.000 1.037 75 F CB 1.034 40.031 39.000 -0.006 0.000 1.192 75 F HN -0.294 nan 8.300 nan 0.000 0.452 76 L N 4.918 125.990 121.223 -0.251 0.000 2.307 76 L HA 0.464 4.806 4.340 0.003 0.000 0.282 76 L C 0.372 176.849 176.870 -0.655 0.000 1.051 76 L CA -0.054 54.501 54.840 -0.474 0.000 0.804 76 L CB 1.034 42.743 42.059 -0.583 0.000 1.197 76 L HN 0.477 nan 8.230 nan 0.000 0.431 77 K N 4.029 124.240 120.400 -0.315 0.000 2.387 77 K HA 0.379 4.701 4.320 0.003 0.000 0.203 77 K C -0.012 176.574 176.600 -0.024 0.000 1.030 77 K CA 0.011 56.220 56.287 -0.130 0.000 1.099 77 K CB 0.701 33.183 32.500 -0.030 0.000 0.863 77 K HN 0.688 nan 8.250 nan 0.000 0.529 78 A N 1.642 124.380 122.820 -0.137 0.000 2.520 78 A HA 0.050 4.372 4.320 0.003 0.000 0.245 78 A C 1.343 178.991 177.584 0.105 0.000 1.072 78 A CA 0.110 52.090 52.037 -0.094 0.000 0.761 78 A CB 0.380 19.025 19.000 -0.592 0.000 1.004 78 A HN 0.205 nan 8.150 nan 0.000 0.499 79 R N 1.035 121.596 120.500 0.103 0.000 2.119 79 R HA 0.047 4.389 4.340 0.003 0.000 0.222 79 R C -0.228 176.118 176.300 0.077 0.000 1.088 79 R CA 1.989 58.143 56.100 0.090 0.000 0.984 79 R CB 0.029 30.378 30.300 0.082 0.000 0.884 79 R HN 0.947 nan 8.270 nan 0.000 0.447 80 D N -3.603 116.860 120.400 0.106 0.000 2.713 80 D HA 0.588 5.230 4.640 0.003 0.000 0.306 80 D C -0.241 176.183 176.300 0.207 0.000 1.299 80 D CA -0.232 53.839 54.000 0.118 0.000 0.823 80 D CB 0.447 41.307 40.800 0.100 0.000 1.353 80 D HN 0.175 nan 8.370 nan 0.000 0.447 81 G N -1.511 107.417 108.800 0.213 0.000 2.315 81 G HA2 0.464 4.426 3.960 0.003 0.000 0.296 81 G HA3 0.464 4.426 3.960 0.003 0.000 0.296 81 G C -2.237 172.818 174.900 0.259 0.000 1.289 81 G CA -0.481 44.805 45.100 0.310 0.000 0.996 81 G HN 1.010 nan 8.290 nan 0.000 0.487 82 L N -0.380 121.027 121.223 0.306 0.000 2.365 82 L HA 0.935 5.277 4.340 0.003 0.000 0.273 82 L C -0.812 176.232 176.870 0.290 0.000 1.000 82 L CA -1.053 53.938 54.840 0.251 0.000 0.819 82 L CB 1.639 43.836 42.059 0.231 0.000 1.284 82 L HN 1.015 nan 8.230 nan 0.000 0.418 83 L N 5.886 127.242 121.223 0.221 0.000 2.307 83 L HA 0.629 4.971 4.340 0.003 0.000 0.284 83 L C -1.063 175.881 176.870 0.124 0.000 1.023 83 L CA -0.033 54.925 54.840 0.197 0.000 0.810 83 L CB 1.265 43.418 42.059 0.156 0.000 1.231 83 L HN 0.573 nan 8.230 nan 0.000 0.423 84 I N 5.282 125.917 120.570 0.108 0.000 2.339 84 I HA 0.564 4.736 4.170 0.003 0.000 0.290 84 I C -0.115 176.024 176.117 0.037 0.000 0.994 84 I CA -0.545 60.781 61.300 0.044 0.000 1.191 84 I CB 1.673 39.697 38.000 0.040 0.000 1.343 84 I HN 0.782 nan 8.210 nan 0.000 0.458 85 A N 7.119 129.942 122.820 0.006 0.000 2.258 85 A HA 0.700 5.022 4.320 0.003 0.000 0.316 85 A C -0.585 176.990 177.584 -0.014 0.000 1.279 85 A CA -0.457 51.582 52.037 0.003 0.000 0.876 85 A CB 0.745 19.746 19.000 0.002 0.000 1.170 85 A HN 0.456 nan 8.150 nan 0.000 0.520 86 V N 2.325 122.235 119.914 -0.007 0.000 2.370 86 V HA 0.689 4.811 4.120 0.003 0.000 0.283 86 V C 0.268 176.361 176.094 -0.003 0.000 1.023 86 V CA -0.264 62.033 62.300 -0.005 0.000 0.857 86 V CB 1.231 33.058 31.823 0.007 0.000 0.985 86 V HN 0.876 nan 8.190 nan 0.000 0.443 87 S N 3.121 118.820 115.700 -0.002 0.000 2.750 87 S HA 0.353 4.825 4.470 0.003 0.000 0.276 87 S C 0.120 174.738 174.600 0.029 0.000 1.165 87 S CA -0.525 57.684 58.200 0.014 0.000 1.047 87 S CB 0.776 63.970 63.200 -0.009 0.000 1.056 87 S HN 0.708 nan 8.310 nan 0.000 0.481 88 Y N 4.937 125.211 120.300 -0.043 0.000 2.053 88 Y HA -0.220 4.331 4.550 0.003 0.000 0.277 88 Y C 2.462 178.336 175.900 -0.043 0.000 1.159 88 Y CA 2.997 61.070 58.100 -0.046 0.000 1.125 88 Y CB -0.485 37.947 38.460 -0.045 0.000 0.969 88 Y HN 0.774 nan 8.280 nan 0.000 0.492 89 S N -1.030 114.712 115.700 0.069 0.000 2.406 89 S HA 0.059 4.531 4.470 0.003 0.000 0.228 89 S C 1.943 176.495 174.600 -0.081 0.000 1.020 89 S CA 0.975 59.159 58.200 -0.027 0.000 0.965 89 S CB -0.785 62.457 63.200 0.070 0.000 0.798 89 S HN 1.142 nan 8.310 nan 0.000 0.488 90 G N 1.528 110.295 108.800 -0.054 0.000 2.179 90 G HA2 -0.239 3.722 3.960 0.003 0.000 0.260 90 G HA3 -0.239 3.722 3.960 0.003 0.000 0.260 90 G C 0.498 175.383 174.900 -0.026 0.000 0.977 90 G CA 0.342 45.412 45.100 -0.050 0.000 0.641 90 G HN 0.553 nan 8.290 nan 0.000 0.533 91 N N 0.090 118.782 118.700 -0.013 0.000 2.171 91 N HA 0.123 4.865 4.740 0.003 0.000 0.212 91 N C 0.292 175.801 175.510 -0.001 0.000 1.184 91 N CA 0.478 53.527 53.050 -0.002 0.000 0.888 91 N CB 0.568 39.056 38.487 0.002 0.000 1.038 91 N HN 0.316 nan 8.380 nan 0.000 0.517 92 T N 1.664 116.209 114.554 -0.015 0.000 2.769 92 T HA 0.101 4.453 4.350 0.003 0.000 0.293 92 T C 1.757 176.421 174.700 -0.061 0.000 0.931 92 T CA -0.143 61.931 62.100 -0.044 0.000 1.139 92 T CB 1.103 69.936 68.868 -0.057 0.000 0.881 92 T HN 0.090 nan 8.240 nan 0.000 0.532 93 I N 3.410 123.940 120.570 -0.067 0.000 2.208 93 I HA -0.186 3.986 4.170 0.003 0.000 0.245 93 I C 2.070 178.099 176.117 -0.147 0.000 1.097 93 I CA 1.788 63.077 61.300 -0.019 0.000 1.363 93 I CB 0.071 38.099 38.000 0.047 0.000 1.051 93 I HN 0.613 nan 8.210 nan 0.000 0.413 94 E N -0.050 119.859 120.200 -0.484 0.000 2.085 94 E HA -0.209 4.143 4.350 0.003 0.000 0.194 94 E C 2.108 178.534 176.600 -0.289 0.000 0.994 94 E CA 2.174 58.122 56.400 -0.753 0.000 0.801 94 E CB -0.558 28.626 29.700 -0.860 0.000 0.743 94 E HN 0.487 nan 8.360 nan 0.000 0.453 95 T N 0.954 115.404 114.554 -0.173 0.000 2.821 95 T HA -0.052 4.300 4.350 0.003 0.000 0.267 95 T C 1.873 176.580 174.700 0.012 0.000 1.046 95 T CA 0.755 62.813 62.100 -0.070 0.000 1.139 95 T CB -0.202 68.630 68.868 -0.060 0.000 0.871 95 T HN 0.055 nan 8.240 nan 0.000 0.454 96 L N -0.458 120.792 121.223 0.045 0.000 2.046 96 L HA -0.108 4.234 4.340 0.003 0.000 0.208 96 L C 2.438 179.414 176.870 0.177 0.000 1.077 96 L CA 1.435 56.333 54.840 0.097 0.000 0.747 96 L CB -0.691 41.429 42.059 0.103 0.000 0.896 96 L HN 0.212 nan 8.230 nan 0.000 0.432 97 Y N 0.819 121.125 120.300 0.009 0.000 2.165 97 Y HA -0.286 4.266 4.550 0.003 0.000 0.286 97 Y C 3.138 179.078 175.900 0.066 0.000 1.155 97 Y CA 1.814 59.945 58.100 0.053 0.000 1.164 97 Y CB -1.146 37.346 38.460 0.053 0.000 0.978 97 Y HN 0.368 nan 8.280 nan 0.000 0.513 98 T N -3.211 111.453 114.554 0.183 0.000 2.788 98 T HA -0.135 4.216 4.350 0.003 0.000 0.268 98 T C 1.966 176.763 174.700 0.161 0.000 1.044 98 T CA 1.510 63.686 62.100 0.126 0.000 1.139 98 T CB -1.055 67.836 68.868 0.038 0.000 0.867 98 T HN 0.102 nan 8.240 nan 0.000 0.454 99 V N 1.752 121.736 119.914 0.118 0.000 2.453 99 V HA -0.086 4.036 4.120 0.003 0.000 0.247 99 V C 2.752 178.908 176.094 0.103 0.000 1.048 99 V CA 1.814 64.171 62.300 0.095 0.000 1.049 99 V CB -0.720 31.131 31.823 0.047 0.000 0.672 99 V HN 0.551 nan 8.190 nan 0.000 0.457 100 E N -0.631 119.628 120.200 0.099 0.000 2.077 100 E HA -0.274 4.078 4.350 0.003 0.000 0.193 100 E C 2.092 178.750 176.600 0.097 0.000 0.989 100 E CA 1.847 58.287 56.400 0.067 0.000 0.800 100 E CB -0.301 29.407 29.700 0.012 0.000 0.746 100 E HN 0.760 nan 8.360 nan 0.000 0.452 101 Y N 1.229 121.548 120.300 0.032 0.000 2.145 101 Y HA -0.255 4.297 4.550 0.003 0.000 0.286 101 Y C 2.274 178.191 175.900 0.027 0.000 1.145 101 Y CA 1.581 59.704 58.100 0.038 0.000 1.148 101 Y CB -0.309 38.192 38.460 0.067 0.000 0.981 101 Y HN 0.002 nan 8.280 nan 0.000 0.507 102 A N 0.491 123.425 122.820 0.190 0.000 1.908 102 A HA -0.225 4.097 4.320 0.003 0.000 0.218 102 A C 2.188 179.779 177.584 0.013 0.000 1.181 102 A CA 2.106 54.198 52.037 0.093 0.000 0.627 102 A CB -0.610 18.479 19.000 0.148 0.000 0.818 102 A HN 0.557 nan 8.150 nan 0.000 0.445 103 K N -0.724 119.701 120.400 0.041 0.000 2.057 103 K HA -0.100 4.222 4.320 0.003 0.000 0.207 103 K C 2.294 178.876 176.600 -0.030 0.000 1.049 103 K CA 1.415 57.728 56.287 0.043 0.000 0.931 103 K CB -0.187 32.352 32.500 0.066 0.000 0.714 103 K HN 0.379 nan 8.250 nan 0.000 0.440 104 R N 0.260 120.710 120.500 -0.084 0.000 2.115 104 R HA -0.010 4.332 4.340 0.003 0.000 0.230 104 R C 1.673 177.866 176.300 -0.178 0.000 1.111 104 R CA 0.846 56.871 56.100 -0.124 0.000 0.976 104 R CB 0.063 30.277 30.300 -0.144 0.000 0.870 104 R HN 0.020 nan 8.270 nan 0.000 0.445 105 R N 0.461 120.802 120.500 -0.266 0.000 2.359 105 R HA 0.149 4.491 4.340 0.003 0.000 0.231 105 R C 0.142 176.362 176.300 -0.133 0.000 0.913 105 R CA -0.036 55.904 56.100 -0.266 0.000 1.075 105 R CB 0.001 30.007 30.300 -0.490 0.000 1.087 105 R HN 0.199 nan 8.270 nan 0.000 0.515 106 R N 0.178 120.626 120.500 -0.088 0.000 3.651 106 R HA -0.150 4.192 4.340 0.003 0.000 0.292 106 R C -0.428 175.860 176.300 -0.020 0.000 1.161 106 R CA 0.583 56.651 56.100 -0.053 0.000 0.787 106 R CB -2.233 28.033 30.300 -0.056 0.000 1.249 106 R HN 0.182 nan 8.270 nan 0.000 0.476 107 I N 2.832 123.405 120.570 0.005 0.000 2.325 107 I HA 0.205 4.377 4.170 0.003 0.000 0.291 107 I C -1.475 174.713 176.117 0.118 0.000 1.019 107 I CA -2.242 59.095 61.300 0.061 0.000 1.302 107 I CB 0.810 38.855 38.000 0.075 0.000 1.401 107 I HN -0.197 nan 8.210 nan 0.000 0.485 108 P HA 0.153 nan 4.420 nan 0.000 0.268 108 P C -0.984 176.448 177.300 0.219 0.000 1.205 108 P CA -0.162 63.069 63.100 0.218 0.000 0.771 108 P CB 1.026 32.826 31.700 0.167 0.000 0.858 109 A N 2.800 125.767 122.820 0.246 0.000 2.449 109 A HA 0.621 4.943 4.320 0.003 0.000 0.302 109 A C -1.096 176.479 177.584 -0.014 0.000 1.048 109 A CA -0.620 51.477 52.037 0.100 0.000 0.708 109 A CB 1.571 20.613 19.000 0.071 0.000 1.274 109 A HN 0.285 nan 8.150 nan 0.000 0.410 110 V N 1.250 121.131 119.914 -0.055 0.000 2.540 110 V HA 0.743 4.865 4.120 0.003 0.000 0.302 110 V C 0.465 176.475 176.094 -0.140 0.000 1.035 110 V CA -0.310 61.891 62.300 -0.164 0.000 0.873 110 V CB 1.525 33.162 31.823 -0.310 0.000 0.992 110 V HN 1.330 nan 8.190 nan 0.000 0.428 111 A N 5.692 128.423 122.820 -0.148 0.000 2.312 111 A HA 0.918 5.240 4.320 0.003 0.000 0.328 111 A C -0.689 176.829 177.584 -0.108 0.000 1.158 111 A CA -0.531 51.443 52.037 -0.106 0.000 0.821 111 A CB 0.685 19.628 19.000 -0.094 0.000 1.170 111 A HN 0.775 nan 8.150 nan 0.000 0.490 112 I N 1.472 121.995 120.570 -0.078 0.000 2.439 112 I HA 0.559 4.731 4.170 0.003 0.000 0.285 112 I C -0.074 176.008 176.117 -0.059 0.000 1.021 112 I CA -0.070 61.191 61.300 -0.066 0.000 1.091 112 I CB 2.155 40.127 38.000 -0.047 0.000 1.242 112 I HN 0.732 nan 8.210 nan 0.000 0.439 113 T N 1.534 116.040 114.554 -0.081 0.000 2.733 113 T HA 0.192 4.544 4.350 0.003 0.000 0.312 113 T C 0.639 175.231 174.700 -0.181 0.000 1.590 113 T CA 0.149 62.176 62.100 -0.122 0.000 1.005 113 T CB 1.553 70.356 68.868 -0.108 0.000 1.528 113 T HN 0.702 nan 8.240 nan 0.000 0.496 114 T N -0.876 113.493 114.554 -0.307 0.000 3.067 114 T HA 0.571 4.923 4.350 0.003 0.000 0.257 114 T C 1.257 175.829 174.700 -0.213 0.000 1.105 114 T CA 1.331 63.236 62.100 -0.325 0.000 1.104 114 T CB -0.019 68.511 68.868 -0.563 0.000 0.925 114 T HN 1.373 nan 8.240 nan 0.000 0.498 115 G N -0.087 108.607 108.800 -0.177 0.000 2.520 115 G HA2 0.457 4.419 3.960 0.003 0.000 0.067 115 G HA3 0.457 4.419 3.960 0.003 0.000 0.067 115 G C 0.361 175.205 174.900 -0.093 0.000 0.977 115 G CA 0.114 45.144 45.100 -0.117 0.000 1.152 115 G HN 1.261 nan 8.290 nan 0.000 0.479 116 G N -0.386 108.369 108.800 -0.075 0.000 2.641 116 G HA2 -0.116 3.846 3.960 0.003 0.000 0.254 116 G HA3 -0.116 3.846 3.960 0.003 0.000 0.254 116 G C 1.008 175.885 174.900 -0.039 0.000 1.315 116 G CA 0.956 46.025 45.100 -0.052 0.000 0.907 116 G HN 1.034 nan 8.290 nan 0.000 0.572 117 R N -0.847 119.638 120.500 -0.025 0.000 2.096 117 R HA -0.041 4.301 4.340 0.003 0.000 0.235 117 R C 2.704 178.990 176.300 -0.023 0.000 1.127 117 R CA 1.697 57.787 56.100 -0.017 0.000 0.968 117 R CB -1.034 29.264 30.300 -0.002 0.000 0.861 117 R HN 0.526 nan 8.270 nan 0.000 0.440 118 L N 1.138 122.343 121.223 -0.029 0.000 2.079 118 L HA -0.063 4.279 4.340 0.003 0.000 0.210 118 L C 2.052 178.893 176.870 -0.048 0.000 1.081 118 L CA 1.935 56.754 54.840 -0.034 0.000 0.752 118 L CB -0.745 41.290 42.059 -0.039 0.000 0.896 118 L HN 0.148 nan 8.230 nan 0.000 0.433 119 A N -1.646 121.142 122.820 -0.053 0.000 2.209 119 A HA -0.081 4.241 4.320 0.003 0.000 0.212 119 A C 1.615 179.171 177.584 -0.046 0.000 1.158 119 A CA 0.829 52.832 52.037 -0.056 0.000 0.742 119 A CB -0.324 18.640 19.000 -0.060 0.000 0.790 119 A HN 0.586 nan 8.150 nan 0.000 0.472 120 Q N -1.035 118.743 119.800 -0.037 0.000 2.188 120 Q HA 0.288 4.630 4.340 0.003 0.000 0.212 120 Q C 0.850 176.836 176.000 -0.024 0.000 0.846 120 Q CA 0.023 55.810 55.803 -0.027 0.000 0.989 120 Q CB 0.446 29.172 28.738 -0.020 0.000 1.114 120 Q HN 0.588 nan 8.270 nan 0.000 0.488 121 M N -0.987 118.593 119.600 -0.034 0.000 2.495 121 M HA 0.165 4.647 4.480 0.003 0.000 0.237 121 M C 0.668 176.948 176.300 -0.035 0.000 1.131 121 M CA 0.559 55.842 55.300 -0.028 0.000 1.032 121 M CB 0.110 32.691 32.600 -0.032 0.000 1.513 121 M HN 0.365 nan 8.290 nan 0.000 0.488 122 G N 1.781 110.551 108.800 -0.050 0.000 2.147 122 G HA2 -0.194 3.768 3.960 0.003 0.000 0.244 122 G HA3 -0.194 3.768 3.960 0.003 0.000 0.244 122 G C 0.099 174.905 174.900 -0.157 0.000 1.005 122 G CA 0.386 45.460 45.100 -0.043 0.000 0.713 122 G HN 0.514 nan 8.290 nan 0.000 0.515 123 V N -3.361 116.379 119.914 -0.291 0.000 2.881 123 V HA 0.918 5.040 4.120 0.003 0.000 0.316 123 V C -2.105 173.743 176.094 -0.411 0.000 1.070 123 V CA -3.003 58.900 62.300 -0.663 0.000 0.976 123 V CB 1.791 33.285 31.823 -0.547 0.000 1.038 123 V HN 0.010 nan 8.190 nan 0.000 0.446 124 P HA 0.249 nan 4.420 nan 0.000 0.262 124 P C -0.434 176.803 177.300 -0.106 0.000 1.182 124 P CA 0.662 63.696 63.100 -0.111 0.000 0.761 124 P CB 0.179 31.917 31.700 0.063 0.000 0.795 125 T N 2.499 117.028 114.554 -0.040 0.000 2.881 125 T HA 0.347 4.699 4.350 0.003 0.000 0.290 125 T C -0.477 174.212 174.700 -0.017 0.000 1.000 125 T CA -0.475 61.589 62.100 -0.061 0.000 0.978 125 T CB 1.108 69.938 68.868 -0.063 0.000 0.997 125 T HN -0.059 nan 8.240 nan 0.000 0.443 126 V N 4.926 124.810 119.914 -0.050 0.000 2.350 126 V HA 0.392 4.514 4.120 0.003 0.000 0.276 126 V C -0.065 176.006 176.094 -0.038 0.000 1.028 126 V CA -0.864 61.425 62.300 -0.017 0.000 0.860 126 V CB 0.916 32.721 31.823 -0.030 0.000 0.990 126 V HN 0.724 nan 8.190 nan 0.000 0.453 127 I N 6.464 127.015 120.570 -0.032 0.000 2.342 127 I HA 0.373 4.545 4.170 0.003 0.000 0.291 127 I C 0.235 176.319 176.117 -0.055 0.000 1.010 127 I CA -0.012 61.254 61.300 -0.058 0.000 1.308 127 I CB 1.553 39.519 38.000 -0.056 0.000 1.400 127 I HN 0.497 nan 8.210 nan 0.000 0.488 128 V N 5.641 125.509 119.914 -0.077 0.000 2.881 128 V HA 0.701 4.823 4.120 0.003 0.000 0.316 128 V C -2.577 173.462 176.094 -0.092 0.000 1.070 128 V CA -2.305 59.956 62.300 -0.064 0.000 0.976 128 V CB 1.309 33.107 31.823 -0.042 0.000 1.038 128 V HN 0.489 nan 8.190 nan 0.000 0.446 129 P HA 0.283 nan 4.420 nan 0.000 0.269 129 P C -0.618 176.619 177.300 -0.105 0.000 1.215 129 P CA -0.171 62.864 63.100 -0.107 0.000 0.780 129 P CB 0.320 31.942 31.700 -0.130 0.000 0.898 130 K N 0.906 121.249 120.400 -0.095 0.000 2.138 130 K HA 0.659 4.981 4.320 0.003 0.000 0.251 130 K C 0.087 176.662 176.600 -0.041 0.000 1.015 130 K CA -0.465 55.830 56.287 0.013 0.000 0.917 130 K CB 0.671 33.173 32.500 0.004 0.000 1.021 130 K HN 0.523 nan 8.250 nan 0.000 0.485 131 A N -0.049 122.810 122.820 0.066 0.000 2.507 131 A HA 0.310 4.632 4.320 0.003 0.000 0.284 131 A C 0.711 178.266 177.584 -0.049 0.000 1.281 131 A CA -0.297 51.686 52.037 -0.089 0.000 0.744 131 A CB 0.597 19.508 19.000 -0.148 0.000 1.332 131 A HN 0.674 nan 8.150 nan 0.000 0.454 132 S N -0.919 114.733 115.700 -0.079 0.000 2.447 132 S HA 0.409 4.881 4.470 0.003 0.000 0.233 132 S C 0.695 175.224 174.600 -0.118 0.000 1.006 132 S CA 1.222 59.378 58.200 -0.073 0.000 0.957 132 S CB -0.369 62.790 63.200 -0.068 0.000 0.773 132 S HN 2.310 nan 8.310 nan 0.000 0.507 133 A N 0.442 123.124 122.820 -0.231 0.000 2.597 133 A HA 0.666 4.988 4.320 0.003 0.000 0.292 133 A C -2.623 174.603 177.584 -0.596 0.000 1.057 133 A CA -1.280 50.561 52.037 -0.326 0.000 0.674 133 A CB 0.126 19.014 19.000 -0.188 0.000 1.278 133 A HN -0.005 nan 8.150 nan 0.000 0.416 134 P HA -0.245 nan 4.420 nan 0.000 0.216 134 P C 1.525 178.635 177.300 -0.317 0.000 1.154 134 P CA 2.101 64.761 63.100 -0.733 0.000 0.865 134 P CB -0.054 31.434 31.700 -0.353 0.000 0.789 135 R N -0.221 120.178 120.500 -0.168 0.000 2.120 135 R HA 0.017 4.359 4.340 0.003 0.000 0.234 135 R C 2.009 178.357 176.300 0.080 0.000 1.123 135 R CA 1.638 57.737 56.100 -0.003 0.000 0.975 135 R CB -1.450 28.880 30.300 0.051 0.000 0.866 135 R HN 0.045 nan 8.270 nan 0.000 0.446 136 A N 1.126 123.902 122.820 -0.074 0.000 2.168 136 A HA 0.230 4.552 4.320 0.003 0.000 0.215 136 A C 2.013 179.656 177.584 0.098 0.000 1.152 136 A CA 0.915 52.938 52.037 -0.024 0.000 0.716 136 A CB -0.136 18.744 19.000 -0.199 0.000 0.794 136 A HN 0.499 nan 8.150 nan 0.000 0.465 137 A N -0.846 121.919 122.820 -0.093 0.000 2.415 137 A HA 0.420 4.742 4.320 0.003 0.000 0.248 137 A C 1.536 179.014 177.584 -0.176 0.000 1.299 137 A CA 0.210 52.177 52.037 -0.116 0.000 0.899 137 A CB -0.459 18.501 19.000 -0.067 0.000 0.997 137 A HN 0.453 nan 8.150 nan 0.000 0.506 138 L N 0.926 121.977 121.223 -0.286 0.000 2.043 138 L HA -0.072 4.270 4.340 0.003 0.000 0.212 138 L C -0.856 175.765 176.870 -0.415 0.000 1.075 138 L CA 2.643 57.278 54.840 -0.343 0.000 0.752 138 L CB -1.032 40.809 42.059 -0.364 0.000 0.891 138 L HN 0.184 nan 8.230 nan 0.000 0.432 139 P HA -0.208 nan 4.420 nan 0.000 0.215 139 P C 1.445 178.667 177.300 -0.130 0.000 1.153 139 P CA 1.697 64.569 63.100 -0.380 0.000 0.853 139 P CB -0.357 31.104 31.700 -0.398 0.000 0.788 140 Q N -0.217 119.535 119.800 -0.081 0.000 2.123 140 Q HA -0.078 4.264 4.340 0.003 0.000 0.199 140 Q C 2.167 178.168 176.000 0.001 0.000 0.966 140 Q CA 1.344 57.142 55.803 -0.007 0.000 0.845 140 Q CB -1.401 27.333 28.738 -0.005 0.000 0.907 140 Q HN 0.281 nan 8.270 nan 0.000 0.439 141 L N 0.257 121.471 121.223 -0.015 0.000 2.027 141 L HA -0.161 4.181 4.340 0.003 0.000 0.206 141 L C 2.547 179.427 176.870 0.017 0.000 1.074 141 L CA 0.851 55.697 54.840 0.010 0.000 0.745 141 L CB -0.507 41.563 42.059 0.018 0.000 0.898 141 L HN 0.177 nan 8.230 nan 0.000 0.433 142 L N -0.262 120.962 121.223 0.002 0.000 2.027 142 L HA -0.157 4.184 4.340 0.003 0.000 0.206 142 L C 2.748 179.650 176.870 0.053 0.000 1.074 142 L CA 2.419 57.285 54.840 0.043 0.000 0.745 142 L CB -0.749 41.340 42.059 0.051 0.000 0.898 142 L HN 0.421 nan 8.230 nan 0.000 0.433 143 T N -2.899 111.674 114.554 0.032 0.000 2.867 143 T HA -0.069 4.282 4.350 0.003 0.000 0.268 143 T C 1.917 176.684 174.700 0.113 0.000 1.057 143 T CA 0.929 63.047 62.100 0.030 0.000 1.136 143 T CB -0.881 68.015 68.868 0.046 0.000 0.874 143 T HN 0.362 nan 8.240 nan 0.000 0.466 144 A N 2.186 125.080 122.820 0.123 0.000 1.883 144 A HA 0.230 4.551 4.320 0.003 0.000 0.217 144 A C 2.863 180.509 177.584 0.103 0.000 1.186 144 A CA 2.154 54.271 52.037 0.134 0.000 0.624 144 A CB -1.504 17.532 19.000 0.060 0.000 0.822 144 A HN 0.776 nan 8.150 nan 0.000 0.444 145 A N -0.557 122.302 122.820 0.065 0.000 1.933 145 A HA -0.002 4.320 4.320 0.003 0.000 0.218 145 A C 2.183 179.818 177.584 0.085 0.000 1.175 145 A CA 1.445 53.518 52.037 0.060 0.000 0.628 145 A CB -0.579 18.462 19.000 0.068 0.000 0.814 145 A HN 0.475 nan 8.150 nan 0.000 0.444 146 L N -1.350 119.914 121.223 0.068 0.000 2.046 146 L HA -0.192 4.150 4.340 0.003 0.000 0.208 146 L C 2.643 179.495 176.870 -0.030 0.000 1.077 146 L CA 1.250 56.102 54.840 0.020 0.000 0.747 146 L CB -0.702 41.317 42.059 -0.066 0.000 0.896 146 L HN 0.469 nan 8.230 nan 0.000 0.432 147 H N -0.828 118.275 119.070 0.055 0.000 2.387 147 H HA -0.118 4.440 4.556 0.003 0.000 0.299 147 H C 2.387 177.788 175.328 0.121 0.000 1.090 147 H CA 1.606 57.696 56.048 0.070 0.000 1.332 147 H CB -0.071 29.738 29.762 0.078 0.000 1.386 147 H HN 0.159 nan 8.280 nan 0.000 0.516 148 V N 0.441 120.484 119.914 0.214 0.000 2.295 148 V HA -0.206 3.916 4.120 0.003 0.000 0.246 148 V C 2.793 179.003 176.094 0.194 0.000 1.049 148 V CA 1.322 63.717 62.300 0.159 0.000 1.024 148 V CB -0.661 31.102 31.823 -0.101 0.000 0.648 148 V HN 0.172 nan 8.190 nan 0.000 0.447 149 V N 0.312 120.314 119.914 0.146 0.000 2.295 149 V HA -0.273 3.848 4.120 0.003 0.000 0.246 149 V C 2.726 178.885 176.094 0.108 0.000 1.049 149 V CA 2.068 64.461 62.300 0.154 0.000 1.024 149 V CB -1.178 30.655 31.823 0.016 0.000 0.648 149 V HN 0.564 nan 8.190 nan 0.000 0.447 150 A N -0.202 122.636 122.820 0.030 0.000 1.908 150 A HA -0.299 4.023 4.320 0.003 0.000 0.218 150 A C 2.356 179.977 177.584 0.061 0.000 1.181 150 A CA 2.370 54.406 52.037 -0.003 0.000 0.627 150 A CB -0.497 18.499 19.000 -0.006 0.000 0.818 150 A HN 0.551 nan 8.150 nan 0.000 0.445 151 K N -0.536 119.943 120.400 0.132 0.000 2.057 151 K HA -0.046 4.276 4.320 0.003 0.000 0.206 151 K C 1.741 178.392 176.600 0.086 0.000 1.050 151 K CA 1.506 57.862 56.287 0.115 0.000 0.935 151 K CB -0.154 32.451 32.500 0.175 0.000 0.715 151 K HN 0.243 nan 8.250 nan 0.000 0.439 152 V N 0.153 120.143 119.914 0.127 0.000 2.407 152 V HA -0.154 3.968 4.120 0.003 0.000 0.245 152 V C 1.549 177.533 176.094 -0.183 0.000 1.041 152 V CA 1.385 63.677 62.300 -0.013 0.000 1.040 152 V CB -0.402 31.417 31.823 -0.007 0.000 0.671 152 V HN 0.286 nan 8.190 nan 0.000 0.455 153 Y N 0.169 120.453 120.300 -0.027 0.000 2.497 153 Y HA 0.428 4.980 4.550 0.003 0.000 0.265 153 Y C 1.993 177.837 175.900 -0.094 0.000 1.111 153 Y CA 0.562 58.620 58.100 -0.069 0.000 1.288 153 Y CB 0.185 38.568 38.460 -0.129 0.000 1.082 153 Y HN 0.316 nan 8.280 nan 0.000 0.536 154 G N 1.112 109.931 108.800 0.032 0.000 2.143 154 G HA2 -0.303 3.659 3.960 0.003 0.000 0.248 154 G HA3 -0.303 3.659 3.960 0.003 0.000 0.248 154 G C 0.075 174.929 174.900 -0.077 0.000 0.991 154 G CA 0.062 45.149 45.100 -0.022 0.000 0.689 154 G HN 0.288 nan 8.290 nan 0.000 0.522 155 I N 0.808 121.287 120.570 -0.152 0.000 2.519 155 I HA 0.196 4.368 4.170 0.003 0.000 0.287 155 I C 0.353 176.314 176.117 -0.261 0.000 1.047 155 I CA -0.518 60.594 61.300 -0.314 0.000 1.381 155 I CB 0.909 38.480 38.000 -0.714 0.000 1.417 155 I HN 0.047 nan 8.210 nan 0.000 0.540 156 D N 5.810 126.075 120.400 -0.225 0.000 2.352 156 D HA 0.074 4.716 4.640 0.003 0.000 0.245 156 D C 0.690 176.858 176.300 -0.219 0.000 1.224 156 D CA -0.193 53.696 54.000 -0.185 0.000 0.879 156 D CB 1.245 41.956 40.800 -0.148 0.000 1.057 156 D HN 0.322 nan 8.370 nan 0.000 0.491 157 V N 0.955 120.742 119.914 -0.213 0.000 3.647 157 V HA 0.183 4.305 4.120 0.003 0.000 0.279 157 V C 0.612 176.554 176.094 -0.253 0.000 1.314 157 V CA -0.344 61.840 62.300 -0.193 0.000 1.125 157 V CB -1.075 30.644 31.823 -0.173 0.000 0.907 157 V HN 0.662 nan 8.190 nan 0.000 0.434 158 K N 1.165 121.413 120.400 -0.253 0.000 3.244 158 K HA -0.136 4.186 4.320 0.003 0.000 0.270 158 K C -0.124 176.334 176.600 -0.236 0.000 1.016 158 K CA 0.365 56.489 56.287 -0.271 0.000 0.754 158 K CB -1.476 30.799 32.500 -0.375 0.000 1.326 158 K HN 0.469 nan 8.250 nan 0.000 0.465 159 I N 2.177 122.628 120.570 -0.199 0.000 2.598 159 I HA 0.064 4.236 4.170 0.003 0.000 0.284 159 I C -0.896 175.157 176.117 -0.106 0.000 1.140 159 I CA -1.523 59.681 61.300 -0.160 0.000 1.420 159 I CB -0.509 37.395 38.000 -0.160 0.000 1.387 159 I HN 0.141 nan 8.210 nan 0.000 0.553 160 P HA 0.261 nan 4.420 nan 0.000 0.281 160 P C 0.413 177.699 177.300 -0.023 0.000 1.249 160 P CA -0.462 62.602 63.100 -0.059 0.000 0.810 160 P CB 1.483 33.165 31.700 -0.030 0.000 1.008 161 E N 0.249 120.435 120.200 -0.023 0.000 2.107 161 E HA 0.030 4.382 4.350 0.003 0.000 0.191 161 E C 1.107 177.713 176.600 0.010 0.000 0.982 161 E CA 1.168 57.566 56.400 -0.004 0.000 0.809 161 E CB -0.150 29.545 29.700 -0.009 0.000 0.756 161 E HN 0.741 nan 8.360 nan 0.000 0.459 162 G N -0.839 107.969 108.800 0.013 0.000 2.782 162 G HA2 0.587 4.549 3.960 0.003 0.000 0.304 162 G HA3 0.587 4.549 3.960 0.003 0.000 0.304 162 G C -1.202 173.727 174.900 0.047 0.000 1.315 162 G CA -0.732 44.385 45.100 0.029 0.000 0.791 162 G HN -0.001 nan 8.290 nan 0.000 0.519 163 L N 0.149 121.411 121.223 0.064 0.000 2.303 163 L HA 0.525 4.867 4.340 0.003 0.000 0.266 163 L C -0.133 176.784 176.870 0.078 0.000 1.011 163 L CA -1.170 53.726 54.840 0.094 0.000 0.818 163 L CB 1.828 43.966 42.059 0.131 0.000 1.326 163 L HN 0.375 nan 8.230 nan 0.000 0.435 164 E N 0.983 121.240 120.200 0.095 0.000 2.390 164 E HA 0.245 4.597 4.350 0.003 0.000 0.261 164 E C -2.272 174.361 176.600 0.056 0.000 1.076 164 E CA -1.666 54.781 56.400 0.078 0.000 0.905 164 E CB 0.039 29.799 29.700 0.101 0.000 0.984 164 E HN 0.252 nan 8.360 nan 0.000 0.427 165 P HA 0.121 nan 4.420 nan 0.000 0.269 165 P C -2.411 174.892 177.300 0.006 0.000 1.215 165 P CA -0.905 62.205 63.100 0.017 0.000 0.780 165 P CB -0.430 31.279 31.700 0.014 0.000 0.898 166 P HA -0.006 nan 4.420 nan 0.000 0.265 166 P C -0.141 177.130 177.300 -0.048 0.000 1.193 166 P CA 0.311 63.378 63.100 -0.056 0.000 0.765 166 P CB 0.109 31.755 31.700 -0.091 0.000 0.823 167 N N 2.910 121.584 118.700 -0.044 0.000 2.482 167 N HA -0.002 4.740 4.740 0.003 0.000 0.242 167 N C 0.702 176.151 175.510 -0.101 0.000 1.100 167 N CA 0.152 53.184 53.050 -0.029 0.000 0.946 167 N CB 0.104 38.611 38.487 0.034 0.000 1.227 167 N HN 0.328 nan 8.380 nan 0.000 0.508 168 E N 2.015 122.134 120.200 -0.135 0.000 2.106 168 E HA -0.149 4.203 4.350 0.003 0.000 0.192 168 E C 1.507 177.875 176.600 -0.387 0.000 0.984 168 E CA 1.240 57.456 56.400 -0.307 0.000 0.806 168 E CB 0.106 29.689 29.700 -0.196 0.000 0.750 168 E HN 0.710 nan 8.360 nan 0.000 0.458 169 A N 1.284 124.030 122.820 -0.124 0.000 1.902 169 A HA -0.146 4.176 4.320 0.003 0.000 0.217 169 A C 2.184 179.779 177.584 0.018 0.000 1.181 169 A CA 1.009 53.036 52.037 -0.016 0.000 0.623 169 A CB -0.561 18.460 19.000 0.036 0.000 0.818 169 A HN 0.126 nan 8.150 nan 0.000 0.443 170 L N -0.698 120.547 121.223 0.038 0.000 2.093 170 L HA -0.130 4.212 4.340 0.003 0.000 0.208 170 L C 2.461 179.372 176.870 0.068 0.000 1.085 170 L CA 0.960 55.890 54.840 0.151 0.000 0.755 170 L CB -0.525 41.667 42.059 0.222 0.000 0.904 170 L HN 0.375 nan 8.230 nan 0.000 0.435 171 I N -0.753 119.763 120.570 -0.090 0.000 2.163 171 I HA -0.326 3.845 4.170 0.003 0.000 0.243 171 I C 2.660 178.767 176.117 -0.017 0.000 1.085 171 I CA 1.171 62.388 61.300 -0.138 0.000 1.347 171 I CB -0.489 37.356 38.000 -0.258 0.000 1.044 171 I HN 0.319 nan 8.210 nan 0.000 0.408 172 H N 0.565 119.659 119.070 0.040 0.000 2.387 172 H HA -0.144 4.413 4.556 0.003 0.000 0.299 172 H C 2.134 177.510 175.328 0.081 0.000 1.090 172 H CA 1.195 57.271 56.048 0.048 0.000 1.332 172 H CB -0.377 29.408 29.762 0.037 0.000 1.386 172 H HN 0.306 nan 8.280 nan 0.000 0.516 173 K N 0.725 121.255 120.400 0.217 0.000 2.057 173 K HA -0.066 4.256 4.320 0.003 0.000 0.206 173 K C 2.222 178.960 176.600 0.230 0.000 1.050 173 K CA 0.655 57.072 56.287 0.216 0.000 0.935 173 K CB -0.054 32.599 32.500 0.254 0.000 0.715 173 K HN 0.122 nan 8.250 nan 0.000 0.439 174 L N 0.402 121.754 121.223 0.216 0.000 2.083 174 L HA -0.188 4.154 4.340 0.003 0.000 0.209 174 L C 2.305 179.332 176.870 0.262 0.000 1.083 174 L CA 0.756 55.728 54.840 0.219 0.000 0.752 174 L CB -0.356 41.757 42.059 0.089 0.000 0.899 174 L HN 0.033 nan 8.230 nan 0.000 0.433 175 V N 0.333 120.374 119.914 0.212 0.000 2.287 175 V HA -0.330 3.792 4.120 0.003 0.000 0.248 175 V C 2.593 178.784 176.094 0.161 0.000 1.053 175 V CA 2.287 64.711 62.300 0.205 0.000 1.027 175 V CB -0.644 31.275 31.823 0.159 0.000 0.646 175 V HN 0.634 nan 8.190 nan 0.000 0.447 176 E N 0.406 120.685 120.200 0.131 0.000 2.051 176 E HA -0.284 4.068 4.350 0.003 0.000 0.192 176 E C 2.059 178.689 176.600 0.050 0.000 0.991 176 E CA 1.895 58.345 56.400 0.082 0.000 0.799 176 E CB -0.281 29.464 29.700 0.075 0.000 0.748 176 E HN 0.726 nan 8.360 nan 0.000 0.449 177 E N -0.534 119.701 120.200 0.058 0.000 2.106 177 E HA -0.130 4.222 4.350 0.003 0.000 0.192 177 E C 1.829 178.291 176.600 -0.229 0.000 0.984 177 E CA 0.868 57.233 56.400 -0.059 0.000 0.806 177 E CB -0.166 29.512 29.700 -0.036 0.000 0.750 177 E HN 0.319 nan 8.360 nan 0.000 0.458 178 F N 1.466 121.281 119.950 -0.225 0.000 2.604 178 F HA -0.071 4.457 4.527 0.003 0.000 0.298 178 F C 2.379 178.052 175.800 -0.211 0.000 1.131 178 F CA 0.601 58.363 58.000 -0.397 0.000 1.457 178 F CB 0.115 38.510 39.000 -1.007 0.000 1.095 178 F HN -0.071 nan 8.300 nan 0.000 0.574 179 Q N 0.569 120.368 119.800 -0.002 0.000 2.234 179 Q HA -0.197 4.144 4.340 0.003 0.000 0.206 179 Q C 1.591 177.564 176.000 -0.044 0.000 0.980 179 Q CA 1.272 57.076 55.803 0.001 0.000 0.869 179 Q CB -0.302 28.442 28.738 0.011 0.000 0.912 179 Q HN 0.451 nan 8.270 nan 0.000 0.436 180 K N 0.353 120.688 120.400 -0.108 0.000 2.444 180 K HA 0.074 4.395 4.320 0.003 0.000 0.193 180 K C -0.193 176.322 176.600 -0.143 0.000 1.024 180 K CA -0.259 55.959 56.287 -0.116 0.000 1.077 180 K CB 0.322 32.745 32.500 -0.129 0.000 0.833 180 K HN -0.069 nan 8.250 nan 0.000 0.517 181 R N 0.461 120.862 120.500 -0.166 0.000 3.188 181 R HA -0.129 4.213 4.340 0.003 0.000 0.247 181 R C -2.640 173.533 176.300 -0.213 0.000 0.918 181 R CA 0.272 56.286 56.100 -0.144 0.000 0.629 181 R CB -2.084 28.189 30.300 -0.046 0.000 1.087 181 R HN 0.325 nan 8.270 nan 0.000 0.462 182 P HA 0.063 nan 4.420 nan 0.000 0.272 182 P C -0.422 176.733 177.300 -0.241 0.000 1.240 182 P CA -0.090 62.803 63.100 -0.346 0.000 0.791 182 P CB 0.672 32.044 31.700 -0.547 0.000 0.978 183 T N 2.200 116.674 114.554 -0.134 0.000 2.761 183 T HA 0.328 4.680 4.350 0.003 0.000 0.296 183 T C 0.588 175.183 174.700 -0.175 0.000 0.934 183 T CA -0.064 61.961 62.100 -0.125 0.000 1.091 183 T CB -0.417 68.433 68.868 -0.030 0.000 0.896 183 T HN 0.186 nan 8.240 nan 0.000 0.515 184 I N 4.707 125.162 120.570 -0.192 0.000 2.352 184 I HA 0.266 4.438 4.170 0.003 0.000 0.290 184 I C 0.005 175.967 176.117 -0.258 0.000 1.036 184 I CA -0.408 60.796 61.300 -0.160 0.000 1.336 184 I CB 0.549 38.494 38.000 -0.091 0.000 1.407 184 I HN 0.339 nan 8.210 nan 0.000 0.497 185 I N 6.032 126.470 120.570 -0.220 0.000 2.378 185 I HA 0.708 4.880 4.170 0.003 0.000 0.291 185 I C 0.158 176.158 176.117 -0.194 0.000 0.992 185 I CA -0.262 60.867 61.300 -0.285 0.000 1.154 185 I CB 1.390 39.231 38.000 -0.265 0.000 1.315 185 I HN 0.663 nan 8.210 nan 0.000 0.448 186 A N 4.523 127.209 122.820 -0.224 0.000 2.606 186 A HA 0.874 5.196 4.320 0.003 0.000 0.293 186 A C -0.672 176.771 177.584 -0.234 0.000 1.082 186 A CA -0.527 51.399 52.037 -0.185 0.000 0.685 186 A CB 1.492 20.401 19.000 -0.151 0.000 1.284 186 A HN 0.759 nan 8.150 nan 0.000 0.408 187 A N -0.082 122.582 122.820 -0.260 0.000 2.296 187 A HA 0.547 4.869 4.320 0.003 0.000 0.264 187 A C 0.913 178.259 177.584 -0.397 0.000 1.097 187 A CA -0.046 51.731 52.037 -0.433 0.000 0.811 187 A CB 0.005 18.651 19.000 -0.591 0.000 1.072 187 A HN 0.820 nan 8.150 nan 0.000 0.495 188 E N 0.497 120.389 120.200 -0.513 0.000 2.171 188 E HA -0.167 4.185 4.350 0.003 0.000 0.197 188 E C 2.189 178.699 176.600 -0.150 0.000 0.997 188 E CA 1.826 58.075 56.400 -0.251 0.000 0.810 188 E CB -0.359 29.250 29.700 -0.152 0.000 0.738 188 E HN 0.778 nan 8.360 nan 0.000 0.467 189 S N -0.619 115.005 115.700 -0.127 0.000 2.555 189 S HA 0.015 4.487 4.470 0.003 0.000 0.230 189 S C 1.562 176.089 174.600 -0.121 0.000 0.978 189 S CA 0.469 58.639 58.200 -0.050 0.000 0.934 189 S CB -0.038 63.216 63.200 0.090 0.000 0.766 189 S HN 0.154 nan 8.310 nan 0.000 0.533 190 M N 0.455 119.974 119.600 -0.135 0.000 2.705 190 M HA 0.364 4.846 4.480 0.003 0.000 0.387 190 M C 1.516 177.762 176.300 -0.090 0.000 1.204 190 M CA -0.296 54.929 55.300 -0.126 0.000 0.905 190 M CB 0.621 33.149 32.600 -0.120 0.000 1.394 190 M HN 0.222 nan 8.290 nan 0.000 0.515 191 R N 1.157 121.613 120.500 -0.074 0.000 2.103 191 R HA -0.128 4.214 4.340 0.003 0.000 0.242 191 R C 1.914 178.274 176.300 0.099 0.000 1.142 191 R CA 2.262 58.375 56.100 0.022 0.000 0.960 191 R CB -0.318 29.993 30.300 0.017 0.000 0.858 191 R HN 0.495 nan 8.270 nan 0.000 0.439 192 G N 0.186 108.986 108.800 0.001 0.000 2.418 192 G HA2 -0.208 3.754 3.960 0.003 0.000 0.217 192 G HA3 -0.208 3.754 3.960 0.003 0.000 0.217 192 G C 1.450 176.374 174.900 0.039 0.000 1.158 192 G CA 0.908 46.011 45.100 0.005 0.000 0.771 192 G HN 0.237 nan 8.290 nan 0.000 0.545 193 V N 1.670 121.585 119.914 0.002 0.000 2.287 193 V HA -0.174 3.948 4.120 0.003 0.000 0.248 193 V C 3.340 179.484 176.094 0.085 0.000 1.053 193 V CA 2.150 64.486 62.300 0.061 0.000 1.027 193 V CB -1.031 30.815 31.823 0.038 0.000 0.646 193 V HN 0.486 nan 8.190 nan 0.000 0.447 194 A N -1.146 121.692 122.820 0.030 0.000 1.877 194 A HA -0.239 4.083 4.320 0.003 0.000 0.216 194 A C 2.096 179.635 177.584 -0.076 0.000 1.186 194 A CA 1.997 54.010 52.037 -0.041 0.000 0.620 194 A CB -0.855 18.056 19.000 -0.150 0.000 0.822 194 A HN 0.566 nan 8.150 nan 0.000 0.443 195 Y N -0.574 119.721 120.300 -0.009 0.000 2.224 195 Y HA -0.196 4.356 4.550 0.003 0.000 0.289 195 Y C 2.624 178.532 175.900 0.013 0.000 1.146 195 Y CA 1.866 59.964 58.100 -0.004 0.000 1.182 195 Y CB -0.159 38.288 38.460 -0.022 0.000 0.983 195 Y HN 0.326 nan 8.280 nan 0.000 0.524 196 R N 0.429 121.018 120.500 0.149 0.000 2.081 196 R HA -0.128 4.213 4.340 0.003 0.000 0.235 196 R C 1.954 178.283 176.300 0.049 0.000 1.131 196 R CA 1.694 57.852 56.100 0.096 0.000 0.960 196 R CB -1.091 29.266 30.300 0.095 0.000 0.856 196 R HN 0.192 nan 8.270 nan 0.000 0.436 197 V N 1.431 121.373 119.914 0.047 0.000 2.287 197 V HA -0.267 3.855 4.120 0.003 0.000 0.248 197 V C 2.475 178.616 176.094 0.078 0.000 1.053 197 V CA 2.288 64.600 62.300 0.019 0.000 1.027 197 V CB -0.645 31.218 31.823 0.065 0.000 0.646 197 V HN 0.448 nan 8.190 nan 0.000 0.447 198 K N 0.231 120.678 120.400 0.079 0.000 2.044 198 K HA -0.260 4.062 4.320 0.003 0.000 0.210 198 K C 2.014 178.683 176.600 0.114 0.000 1.049 198 K CA 2.110 58.462 56.287 0.107 0.000 0.927 198 K CB -0.246 32.264 32.500 0.017 0.000 0.713 198 K HN 0.445 nan 8.250 nan 0.000 0.443 199 N N 0.970 119.721 118.700 0.085 0.000 2.188 199 N HA -0.128 4.614 4.740 0.003 0.000 0.184 199 N C 1.580 177.096 175.510 0.010 0.000 1.018 199 N CA 0.980 54.068 53.050 0.064 0.000 0.858 199 N CB -0.139 38.392 38.487 0.073 0.000 0.989 199 N HN 0.297 nan 8.380 nan 0.000 0.426 200 E N 0.112 120.280 120.200 -0.054 0.000 2.072 200 E HA -0.067 4.285 4.350 0.003 0.000 0.191 200 E C 1.790 178.209 176.600 -0.303 0.000 0.985 200 E CA 0.632 56.909 56.400 -0.204 0.000 0.801 200 E CB -0.325 29.155 29.700 -0.367 0.000 0.750 200 E HN 0.400 nan 8.360 nan 0.000 0.452 201 F N 1.545 121.384 119.950 -0.186 0.000 2.259 201 F HA -0.079 4.450 4.527 0.003 0.000 0.298 201 F C 2.059 177.827 175.800 -0.053 0.000 1.088 201 F CA 0.876 58.782 58.000 -0.158 0.000 1.358 201 F CB -0.342 38.526 39.000 -0.221 0.000 1.040 201 F HN 0.050 nan 8.300 nan 0.000 0.505 202 N N 0.075 118.850 118.700 0.124 0.000 2.043 202 N HA -0.186 4.556 4.740 0.003 0.000 0.193 202 N C 1.684 177.216 175.510 0.037 0.000 1.037 202 N CA 1.551 54.649 53.050 0.081 0.000 0.851 202 N CB -0.208 38.319 38.487 0.066 0.000 1.027 202 N HN 0.336 nan 8.380 nan 0.000 0.422 203 E N 0.136 120.339 120.200 0.005 0.000 2.076 203 E HA -0.035 4.317 4.350 0.003 0.000 0.190 203 E C 1.262 177.848 176.600 -0.023 0.000 0.979 203 E CA 0.692 57.087 56.400 -0.008 0.000 0.807 203 E CB 0.093 29.785 29.700 -0.013 0.000 0.761 203 E HN 0.364 nan 8.360 nan 0.000 0.454 204 N N 0.455 119.117 118.700 -0.063 0.000 2.258 204 N HA -0.006 4.736 4.740 0.003 0.000 0.183 204 N C 1.477 176.955 175.510 -0.053 0.000 1.029 204 N CA 1.146 54.150 53.050 -0.078 0.000 0.857 204 N CB -0.052 38.337 38.487 -0.163 0.000 1.008 204 N HN 0.039 nan 8.380 nan 0.000 0.433 205 A N 0.382 123.177 122.820 -0.041 0.000 2.195 205 A HA 0.166 4.488 4.320 0.003 0.000 0.210 205 A C 0.225 177.848 177.584 0.065 0.000 1.165 205 A CA 0.201 52.261 52.037 0.038 0.000 0.806 205 A CB 0.071 19.159 19.000 0.145 0.000 0.847 205 A HN 0.135 nan 8.150 nan 0.000 0.482 206 K N -1.048 119.385 120.400 0.055 0.000 3.117 206 K HA -0.173 4.149 4.320 0.003 0.000 0.269 206 K C -0.150 176.491 176.600 0.069 0.000 1.098 206 K CA 1.290 57.608 56.287 0.052 0.000 0.785 206 K CB -2.555 29.966 32.500 0.035 0.000 1.242 206 K HN 0.897 nan 8.250 nan 0.000 0.491 207 I N -4.141 116.489 120.570 0.100 0.000 3.067 207 I HA 0.534 4.706 4.170 0.003 0.000 0.312 207 I C -0.079 176.099 176.117 0.101 0.000 1.073 207 I CA -0.899 60.462 61.300 0.101 0.000 1.016 207 I CB 2.378 40.454 38.000 0.127 0.000 1.227 207 I HN 0.069 nan 8.210 nan 0.000 0.456 208 E N 3.197 123.443 120.200 0.077 0.000 2.916 208 E HA 0.441 4.793 4.350 0.003 0.000 0.217 208 E C -2.513 174.118 176.600 0.051 0.000 1.100 208 E CA -2.061 54.379 56.400 0.065 0.000 0.891 208 E CB 0.752 30.480 29.700 0.046 0.000 1.311 208 E HN 0.486 nan 8.360 nan 0.000 0.421 209 P HA 0.153 nan 4.420 nan 0.000 0.286 209 P C -0.518 176.791 177.300 0.015 0.000 1.293 209 P CA -0.315 62.805 63.100 0.032 0.000 0.770 209 P CB 1.008 32.779 31.700 0.118 0.000 1.206 210 S N -2.215 113.464 115.700 -0.034 0.000 2.720 210 S HA 0.708 5.180 4.470 0.003 0.000 0.287 210 S C -1.056 173.441 174.600 -0.170 0.000 1.168 210 S CA -0.706 57.451 58.200 -0.072 0.000 0.832 210 S CB 1.010 64.180 63.200 -0.049 0.000 1.166 210 S HN 0.193 nan 8.310 nan 0.000 0.493 211 V N 1.031 120.788 119.914 -0.261 0.000 2.760 211 V HA 0.658 4.780 4.120 0.003 0.000 0.309 211 V C -1.161 174.701 176.094 -0.388 0.000 1.077 211 V CA -0.478 61.570 62.300 -0.420 0.000 0.910 211 V CB 1.871 33.188 31.823 -0.843 0.000 1.008 211 V HN 0.923 nan 8.190 nan 0.000 0.424 212 E N 4.015 123.935 120.200 -0.466 0.000 2.256 212 E HA 0.526 4.878 4.350 0.003 0.000 0.268 212 E C -1.497 174.858 176.600 -0.408 0.000 0.877 212 E CA -0.650 55.459 56.400 -0.484 0.000 0.757 212 E CB 2.930 32.083 29.700 -0.913 0.000 1.183 212 E HN 0.344 nan 8.360 nan 0.000 0.418 213 I N 3.435 123.852 120.570 -0.255 0.000 2.412 213 I HA 0.367 4.539 4.170 0.003 0.000 0.296 213 I C 0.315 176.305 176.117 -0.212 0.000 0.987 213 I CA -0.660 60.516 61.300 -0.207 0.000 1.180 213 I CB 1.060 39.001 38.000 -0.098 0.000 1.340 213 I HN 0.364 nan 8.210 nan 0.000 0.455 214 L N 7.399 128.460 121.223 -0.271 0.000 2.360 214 L HA 0.399 4.741 4.340 0.003 0.000 0.271 214 L C -1.340 175.368 176.870 -0.269 0.000 1.057 214 L CA -1.359 53.299 54.840 -0.303 0.000 0.803 214 L CB 1.127 42.948 42.059 -0.396 0.000 1.207 214 L HN 0.366 nan 8.230 nan 0.000 0.445 215 P HA -0.080 nan 4.420 nan 0.000 0.236 215 P C 0.913 178.247 177.300 0.056 0.000 1.177 215 P CA 0.455 63.502 63.100 -0.089 0.000 0.773 215 P CB 0.392 32.138 31.700 0.075 0.000 0.878 216 E N 2.064 122.292 120.200 0.046 0.000 2.097 216 E HA -0.194 4.158 4.350 0.003 0.000 0.196 216 E C 1.956 178.680 176.600 0.207 0.000 1.000 216 E CA 1.846 58.324 56.400 0.130 0.000 0.804 216 E CB -1.241 28.480 29.700 0.034 0.000 0.740 216 E HN 0.140 nan 8.360 nan 0.000 0.454 217 A N -0.509 122.366 122.820 0.091 0.000 2.172 217 A HA -0.148 4.174 4.320 0.003 0.000 0.216 217 A C 1.605 179.436 177.584 0.412 0.000 1.154 217 A CA 1.364 53.523 52.037 0.204 0.000 0.701 217 A CB -0.907 18.089 19.000 -0.007 0.000 0.789 217 A HN 0.527 nan 8.150 nan 0.000 0.465 218 H N -1.982 117.201 119.070 0.188 0.000 2.556 218 H HA 0.029 4.587 4.556 0.003 0.000 0.268 218 H C 0.754 175.968 175.328 -0.191 0.000 0.996 218 H CA 0.409 56.465 56.048 0.012 0.000 1.157 218 H CB 0.150 29.851 29.762 -0.101 0.000 1.355 218 H HN 0.636 nan 8.280 nan 0.000 0.597 219 H N -0.393 118.799 119.070 0.204 0.000 2.594 219 H HA 0.076 4.634 4.556 0.003 0.000 0.279 219 H C 0.340 175.729 175.328 0.101 0.000 1.042 219 H CA 0.397 56.518 56.048 0.121 0.000 1.177 219 H CB 0.672 30.490 29.762 0.093 0.000 1.524 219 H HN 0.635 nan 8.280 nan 0.000 0.537 220 N N -1.518 117.307 118.700 0.207 0.000 2.694 220 N HA -0.157 4.585 4.740 0.003 0.000 0.353 220 N C 1.255 176.854 175.510 0.149 0.000 0.626 220 N CA -0.174 52.969 53.050 0.157 0.000 1.589 220 N CB -0.365 38.220 38.487 0.164 0.000 1.286 220 N HN 0.095 nan 8.380 nan 0.000 1.715 221 W N 1.974 123.301 121.300 0.045 0.000 2.304 221 W HA -0.060 4.602 4.660 0.003 0.000 0.315 221 W C 1.780 178.312 176.519 0.022 0.000 1.233 221 W CA 2.036 59.398 57.345 0.028 0.000 1.261 221 W CB -0.501 28.974 29.460 0.025 0.000 1.150 221 W HN 0.259 nan 8.180 nan 0.000 0.494 222 I N 1.421 121.858 120.570 -0.221 0.000 2.315 222 I HA -0.298 3.874 4.170 0.003 0.000 0.251 222 I C 2.214 178.027 176.117 -0.506 0.000 1.125 222 I CA 2.420 63.338 61.300 -0.637 0.000 1.392 222 I CB -0.693 37.212 38.000 -0.159 0.000 1.065 222 I HN 0.065 nan 8.210 nan 0.000 0.424 223 E N 0.045 120.076 120.200 -0.281 0.000 2.152 223 E HA -0.047 4.305 4.350 0.003 0.000 0.192 223 E C 2.059 178.523 176.600 -0.227 0.000 0.983 223 E CA 1.236 57.512 56.400 -0.207 0.000 0.818 223 E CB -0.488 29.147 29.700 -0.109 0.000 0.758 223 E HN 0.508 nan 8.360 nan 0.000 0.467 224 G N -0.660 107.977 108.800 -0.272 0.000 3.088 224 G HA2 -0.043 3.919 3.960 0.003 0.000 0.217 224 G HA3 -0.043 3.919 3.960 0.003 0.000 0.217 224 G C 0.334 175.057 174.900 -0.295 0.000 1.159 224 G CA 0.150 45.121 45.100 -0.214 0.000 0.760 224 G HN 0.197 nan 8.290 nan 0.000 0.550 225 S N 1.127 116.483 115.700 -0.572 0.000 2.596 225 S HA 0.100 4.572 4.470 0.003 0.000 0.298 225 S C 1.043 175.499 174.600 -0.240 0.000 1.255 225 S CA 0.786 58.648 58.200 -0.564 0.000 1.083 225 S CB 0.193 62.831 63.200 -0.935 0.000 0.837 225 S HN 0.661 nan 8.310 nan 0.000 0.499 226 E N 3.592 123.732 120.200 -0.100 0.000 2.753 226 E HA 0.229 4.581 4.350 0.003 0.000 0.218 226 E C -0.017 176.573 176.600 -0.017 0.000 0.956 226 E CA -0.553 55.811 56.400 -0.059 0.000 1.244 226 E CB 0.338 30.006 29.700 -0.054 0.000 1.114 226 E HN 0.512 nan 8.360 nan 0.000 0.530 227 R N 0.874 121.386 120.500 0.020 0.000 2.828 227 R HA 0.715 5.057 4.340 0.003 0.000 0.264 227 R C -0.203 176.108 176.300 0.019 0.000 1.022 227 R CA -0.602 55.509 56.100 0.020 0.000 1.021 227 R CB 1.420 31.744 30.300 0.041 0.000 1.163 227 R HN 0.115 nan 8.270 nan 0.000 0.494 228 A N 1.078 123.884 122.820 -0.024 0.000 2.520 228 A HA 0.255 4.577 4.320 0.003 0.000 0.235 228 A C -0.141 177.424 177.584 -0.033 0.000 1.065 228 A CA 0.004 52.014 52.037 -0.044 0.000 0.764 228 A CB 0.314 19.255 19.000 -0.098 0.000 1.002 228 A HN 0.342 nan 8.150 nan 0.000 0.502 229 V N 2.635 122.542 119.914 -0.011 0.000 2.540 229 V HA 0.440 4.562 4.120 0.003 0.000 0.302 229 V C -0.451 175.629 176.094 -0.023 0.000 1.035 229 V CA -0.471 61.839 62.300 0.016 0.000 0.873 229 V CB 1.788 33.684 31.823 0.120 0.000 0.992 229 V HN 0.641 nan 8.190 nan 0.000 0.428 230 V N 4.274 124.156 119.914 -0.053 0.000 2.350 230 V HA 0.764 4.886 4.120 0.003 0.000 0.285 230 V C 0.309 176.436 176.094 0.056 0.000 1.014 230 V CA -0.425 61.894 62.300 0.032 0.000 0.831 230 V CB 1.546 33.343 31.823 -0.045 0.000 1.000 230 V HN 0.988 nan 8.190 nan 0.000 0.433 231 A N 6.368 129.251 122.820 0.105 0.000 2.312 231 A HA 0.940 5.262 4.320 0.003 0.000 0.328 231 A C -0.798 176.843 177.584 0.096 0.000 1.158 231 A CA -0.550 51.519 52.037 0.053 0.000 0.821 231 A CB 0.919 19.938 19.000 0.033 0.000 1.170 231 A HN 0.780 nan 8.150 nan 0.000 0.490 232 L N 1.066 122.299 121.223 0.017 0.000 2.346 232 L HA 0.765 5.107 4.340 0.003 0.000 0.274 232 L C 0.295 177.126 176.870 -0.063 0.000 1.007 232 L CA -0.413 54.417 54.840 -0.017 0.000 0.818 232 L CB 2.167 44.191 42.059 -0.059 0.000 1.284 232 L HN 0.807 nan 8.230 nan 0.000 0.424 233 T N 0.234 114.738 114.554 -0.084 0.000 2.754 233 T HA 0.654 5.006 4.350 0.003 0.000 0.296 233 T C -1.592 173.035 174.700 -0.121 0.000 1.205 233 T CA -0.391 61.654 62.100 -0.091 0.000 1.009 233 T CB 2.095 70.923 68.868 -0.067 0.000 1.368 233 T HN 0.605 nan 8.240 nan 0.000 0.509 234 S N 0.355 115.983 115.700 -0.120 0.000 2.535 234 S HA 0.553 5.024 4.470 0.003 0.000 0.272 234 S C -2.389 172.087 174.600 -0.206 0.000 1.149 234 S CA -1.077 57.029 58.200 -0.156 0.000 0.888 234 S CB 1.998 65.130 63.200 -0.114 0.000 1.110 234 S HN 0.524 nan 8.310 nan 0.000 0.463 235 P HA 0.030 nan 4.420 nan 0.000 0.230 235 P C 0.438 177.506 177.300 -0.387 0.000 1.158 235 P CA 1.029 63.914 63.100 -0.357 0.000 0.769 235 P CB -0.261 31.187 31.700 -0.420 0.000 0.807 236 H N -0.544 118.438 119.070 -0.147 0.000 2.562 236 H HA 0.178 4.736 4.556 0.003 0.000 0.267 236 H C 1.460 176.570 175.328 -0.364 0.000 0.959 236 H CA -0.404 55.473 56.048 -0.285 0.000 1.204 236 H CB -0.145 29.375 29.762 -0.402 0.000 1.430 236 H HN 0.215 nan 8.280 nan 0.000 0.545 237 I N -1.035 119.435 120.570 -0.167 0.000 3.021 237 I HA 0.377 4.548 4.170 0.003 0.000 0.303 237 I C -2.417 173.614 176.117 -0.144 0.000 1.044 237 I CA -2.660 58.544 61.300 -0.160 0.000 1.266 237 I CB 0.677 38.637 38.000 -0.068 0.000 1.447 237 I HN -0.274 nan 8.210 nan 0.000 0.593 238 P HA -0.004 nan 4.420 nan 0.000 0.266 238 P C -0.038 177.181 177.300 -0.135 0.000 1.193 238 P CA -0.033 62.940 63.100 -0.212 0.000 0.770 238 P CB 0.527 31.982 31.700 -0.408 0.000 0.836 239 K N 3.019 123.358 120.400 -0.102 0.000 2.103 239 K HA -0.215 4.107 4.320 0.003 0.000 0.207 239 K C 1.353 177.933 176.600 -0.034 0.000 1.048 239 K CA 1.919 58.171 56.287 -0.058 0.000 0.930 239 K CB -0.622 31.851 32.500 -0.045 0.000 0.716 239 K HN 0.329 nan 8.250 nan 0.000 0.444 240 E N -0.812 119.352 120.200 -0.061 0.000 2.110 240 E HA -0.147 4.205 4.350 0.003 0.000 0.193 240 E C 1.927 178.583 176.600 0.093 0.000 0.988 240 E CA 1.623 58.019 56.400 -0.006 0.000 0.804 240 E CB -0.215 29.461 29.700 -0.039 0.000 0.745 240 E HN 0.594 nan 8.360 nan 0.000 0.458 241 H N -0.115 118.929 119.070 -0.042 0.000 2.363 241 H HA -0.026 4.532 4.556 0.003 0.000 0.301 241 H C 2.072 177.369 175.328 -0.052 0.000 1.074 241 H CA 0.885 56.899 56.048 -0.056 0.000 1.354 241 H CB 0.173 29.886 29.762 -0.081 0.000 1.397 241 H HN 0.180 nan 8.280 nan 0.000 0.516 242 Q N 0.569 120.412 119.800 0.072 0.000 2.096 242 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 242 Q C 2.092 178.105 176.000 0.023 0.000 0.982 242 Q CA 1.108 56.919 55.803 0.014 0.000 0.850 242 Q CB 0.088 28.814 28.738 -0.020 0.000 0.901 242 Q HN 0.487 nan 8.270 nan 0.000 0.422 243 E N 0.482 120.702 120.200 0.035 0.000 2.110 243 E HA -0.140 4.212 4.350 0.003 0.000 0.193 243 E C 1.989 178.637 176.600 0.080 0.000 0.988 243 E CA 0.775 57.201 56.400 0.043 0.000 0.804 243 E CB -0.093 29.630 29.700 0.039 0.000 0.745 243 E HN 0.259 nan 8.360 nan 0.000 0.458 244 R N 0.477 121.038 120.500 0.101 0.000 2.081 244 R HA -0.061 4.281 4.340 0.003 0.000 0.235 244 R C 2.470 178.856 176.300 0.144 0.000 1.131 244 R CA 0.698 56.894 56.100 0.159 0.000 0.960 244 R CB -0.820 29.506 30.300 0.042 0.000 0.856 244 R HN 0.102 nan 8.270 nan 0.000 0.436 245 V N 1.663 121.606 119.914 0.048 0.000 2.307 245 V HA -0.234 3.887 4.120 0.003 0.000 0.245 245 V C 2.622 178.753 176.094 0.062 0.000 1.045 245 V CA 1.748 64.067 62.300 0.032 0.000 1.024 245 V CB -0.527 31.287 31.823 -0.014 0.000 0.651 245 V HN 0.326 nan 8.190 nan 0.000 0.449 246 K N 0.514 120.940 120.400 0.044 0.000 2.032 246 K HA -0.219 4.103 4.320 0.003 0.000 0.209 246 K C 2.133 178.760 176.600 0.044 0.000 1.048 246 K CA 1.815 58.120 56.287 0.031 0.000 0.927 246 K CB -0.352 32.156 32.500 0.015 0.000 0.712 246 K HN 0.425 nan 8.250 nan 0.000 0.441 247 A N 0.508 123.368 122.820 0.067 0.000 2.019 247 A HA -0.106 4.216 4.320 0.003 0.000 0.219 247 A C 2.072 179.681 177.584 0.042 0.000 1.164 247 A CA 1.966 54.026 52.037 0.039 0.000 0.644 247 A CB -0.715 18.303 19.000 0.030 0.000 0.805 247 A HN 0.460 nan 8.150 nan 0.000 0.449 248 T N -0.429 114.218 114.554 0.155 0.000 2.701 248 T HA -0.110 4.242 4.350 0.003 0.000 0.263 248 T C 1.840 176.612 174.700 0.119 0.000 1.040 248 T CA 1.649 63.880 62.100 0.219 0.000 1.147 248 T CB -0.415 68.659 68.868 0.344 0.000 0.865 248 T HN 0.154 nan 8.240 nan 0.000 0.426 249 V N 1.579 121.546 119.914 0.088 0.000 2.626 249 V HA -0.124 3.998 4.120 0.003 0.000 0.252 249 V C 2.430 178.534 176.094 0.017 0.000 1.067 249 V CA 1.424 63.754 62.300 0.050 0.000 1.081 249 V CB -0.675 31.166 31.823 0.030 0.000 0.686 249 V HN 0.539 nan 8.190 nan 0.000 0.468 250 E N 0.032 120.237 120.200 0.008 0.000 2.118 250 E HA -0.219 4.133 4.350 0.003 0.000 0.195 250 E C 2.084 178.668 176.600 -0.027 0.000 0.992 250 E CA 1.636 58.028 56.400 -0.014 0.000 0.804 250 E CB -0.124 29.564 29.700 -0.020 0.000 0.741 250 E HN 0.592 nan 8.360 nan 0.000 0.458 251 I N -0.187 120.363 120.570 -0.033 0.000 2.429 251 I HA -0.117 4.055 4.170 0.003 0.000 0.247 251 I C 2.071 178.152 176.117 -0.060 0.000 1.099 251 I CA 0.574 61.838 61.300 -0.061 0.000 1.422 251 I CB 0.331 38.273 38.000 -0.096 0.000 1.112 251 I HN 0.031 nan 8.210 nan 0.000 0.430 252 V N -2.103 117.788 119.914 -0.038 0.000 3.528 252 V HA 0.600 4.721 4.120 0.003 0.000 0.294 252 V C 0.965 177.053 176.094 -0.009 0.000 1.404 252 V CA 0.073 62.347 62.300 -0.043 0.000 1.065 252 V CB -0.719 31.063 31.823 -0.068 0.000 0.904 252 V HN 0.487 nan 8.190 nan 0.000 0.435 253 G N 0.276 109.077 108.800 0.003 0.000 2.598 253 G HA2 0.335 4.297 3.960 0.003 0.000 0.244 253 G HA3 0.335 4.297 3.960 0.003 0.000 0.244 253 G C 0.580 175.495 174.900 0.025 0.000 1.302 253 G CA -0.036 45.067 45.100 0.004 0.000 0.903 253 G HN 2.547 nan 8.290 nan 0.000 0.575 254 G N -2.615 106.192 108.800 0.011 0.000 2.612 254 G HA2 0.503 4.465 3.960 0.003 0.000 0.686 254 G HA3 0.503 4.465 3.960 0.003 0.000 0.686 254 G C 0.092 174.993 174.900 0.002 0.000 1.274 254 G CA 0.660 45.769 45.100 0.016 0.000 0.849 254 G HN 2.664 nan 8.290 nan 0.000 0.595 255 S N -1.067 114.639 115.700 0.010 0.000 2.632 255 S HA 0.770 5.242 4.470 0.003 0.000 0.271 255 S C 0.058 174.645 174.600 -0.022 0.000 1.260 255 S CA -0.168 58.010 58.200 -0.037 0.000 1.010 255 S CB 2.054 65.246 63.200 -0.015 0.000 0.965 255 S HN 1.696 nan 8.310 nan 0.000 0.534 256 I N 1.743 122.225 120.570 -0.147 0.000 2.468 256 I HA 0.472 4.643 4.170 0.003 0.000 0.285 256 I C -1.965 174.026 176.117 -0.210 0.000 1.039 256 I CA -0.938 60.315 61.300 -0.079 0.000 1.074 256 I CB 0.934 38.900 38.000 -0.058 0.000 1.228 256 I HN 0.719 nan 8.210 nan 0.000 0.436 257 Y N 6.151 126.442 120.300 -0.015 0.000 2.341 257 Y HA 0.694 5.246 4.550 0.003 0.000 0.337 257 Y C 0.494 176.316 175.900 -0.130 0.000 1.014 257 Y CA -0.608 57.475 58.100 -0.027 0.000 1.111 257 Y CB 1.856 40.349 38.460 0.055 0.000 1.194 257 Y HN 0.593 nan 8.280 nan 0.000 0.462 258 A N 3.267 126.080 122.820 -0.013 0.000 2.301 258 A HA 0.766 5.088 4.320 0.003 0.000 0.312 258 A C -1.049 176.434 177.584 -0.169 0.000 1.182 258 A CA -0.581 51.399 52.037 -0.095 0.000 0.826 258 A CB 0.473 19.428 19.000 -0.075 0.000 1.134 258 A HN 0.542 nan 8.150 nan 0.000 0.501 259 V N 2.739 122.514 119.914 -0.231 0.000 2.540 259 V HA 0.278 4.400 4.120 0.003 0.000 0.302 259 V C -0.138 175.897 176.094 -0.097 0.000 1.035 259 V CA -0.681 61.463 62.300 -0.260 0.000 0.873 259 V CB 1.730 33.293 31.823 -0.434 0.000 0.992 259 V HN 0.990 nan 8.190 nan 0.000 0.428 260 E N 4.514 124.694 120.200 -0.033 0.000 2.223 260 E HA 0.241 4.593 4.350 0.003 0.000 0.282 260 E C -0.078 176.467 176.600 -0.093 0.000 1.046 260 E CA -0.390 56.013 56.400 0.005 0.000 0.857 260 E CB 0.827 30.470 29.700 -0.096 0.000 1.055 260 E HN 0.452 nan 8.360 nan 0.000 0.409 261 M N 3.375 123.068 119.600 0.156 0.000 2.719 261 M HA 0.078 4.559 4.480 0.003 0.000 0.247 261 M C -0.559 176.050 176.300 0.515 0.000 1.287 261 M CA 0.077 55.520 55.300 0.237 0.000 1.004 261 M CB -1.496 31.196 32.600 0.154 0.000 1.514 261 M HN 0.455 nan 8.290 nan 0.000 0.462 262 H N -2.788 116.533 119.070 0.418 0.000 2.544 262 H HA 0.457 5.015 4.556 0.003 0.000 0.342 262 H C -2.179 173.232 175.328 0.138 0.000 1.185 262 H CA -2.451 53.690 56.048 0.155 0.000 1.264 262 H CB -0.791 28.916 29.762 -0.092 0.000 1.607 262 H HN -0.170 nan 8.280 nan 0.000 0.550 263 P HA -0.211 nan 4.420 nan 0.000 0.216 263 P C 1.399 178.848 177.300 0.248 0.000 1.153 263 P CA 2.011 65.180 63.100 0.114 0.000 0.858 263 P CB 0.226 31.845 31.700 -0.134 0.000 0.789 264 K N -0.526 120.019 120.400 0.243 0.000 2.032 264 K HA -0.112 4.210 4.320 0.003 0.000 0.209 264 K C 2.212 179.030 176.600 0.363 0.000 1.048 264 K CA 1.897 58.328 56.287 0.239 0.000 0.927 264 K CB -0.997 31.547 32.500 0.074 0.000 0.712 264 K HN 0.103 nan 8.250 nan 0.000 0.441 265 G N 0.170 109.298 108.800 0.548 0.000 2.403 265 G HA2 -0.160 3.802 3.960 0.003 0.000 0.216 265 G HA3 -0.160 3.802 3.960 0.003 0.000 0.216 265 G C 1.474 176.544 174.900 0.282 0.000 1.154 265 G CA 0.638 45.923 45.100 0.309 0.000 0.784 265 G HN 0.191 nan 8.290 nan 0.000 0.538 266 V N 0.858 120.966 119.914 0.322 0.000 2.307 266 V HA -0.082 4.040 4.120 0.003 0.000 0.245 266 V C 2.896 179.213 176.094 0.371 0.000 1.045 266 V CA 1.332 63.836 62.300 0.341 0.000 1.024 266 V CB -0.390 31.665 31.823 0.386 0.000 0.651 266 V HN 0.320 nan 8.190 nan 0.000 0.449 267 L N -0.351 121.086 121.223 0.356 0.000 2.093 267 L HA -0.142 4.200 4.340 0.003 0.000 0.208 267 L C 2.626 179.747 176.870 0.419 0.000 1.085 267 L CA 1.519 56.599 54.840 0.400 0.000 0.755 267 L CB -0.548 41.690 42.059 0.298 0.000 0.904 267 L HN 0.314 nan 8.230 nan 0.000 0.435 268 S N -0.227 115.662 115.700 0.316 0.000 2.356 268 S HA -0.209 4.263 4.470 0.003 0.000 0.223 268 S C 1.791 176.508 174.600 0.195 0.000 1.032 268 S CA 1.458 59.797 58.200 0.233 0.000 1.005 268 S CB -0.432 62.896 63.200 0.213 0.000 0.867 268 S HN 0.382 nan 8.310 nan 0.000 0.449 269 F N 2.150 122.161 119.950 0.102 0.000 2.102 269 F HA -0.055 4.474 4.527 0.003 0.000 0.298 269 F C 1.840 177.640 175.800 0.000 0.000 1.105 269 F CA 1.277 59.303 58.000 0.044 0.000 1.239 269 F CB -0.212 38.824 39.000 0.060 0.000 0.991 269 F HN 0.073 nan 8.300 nan 0.000 0.474 270 L N 0.131 121.387 121.223 0.056 0.000 2.141 270 L HA -0.167 4.175 4.340 0.003 0.000 0.209 270 L C 2.688 179.392 176.870 -0.276 0.000 1.094 270 L CA 1.029 55.827 54.840 -0.071 0.000 0.763 270 L CB -0.738 41.475 42.059 0.257 0.000 0.908 270 L HN 0.151 nan 8.230 nan 0.000 0.437 271 R N 0.592 120.928 120.500 -0.274 0.000 2.073 271 R HA -0.192 4.150 4.340 0.003 0.000 0.234 271 R C 1.698 177.596 176.300 -0.668 0.000 1.134 271 R CA 2.100 57.736 56.100 -0.775 0.000 0.952 271 R CB -0.220 29.814 30.300 -0.444 0.000 0.850 271 R HN 0.325 nan 8.270 nan 0.000 0.433 272 D N 0.027 120.153 120.400 -0.457 0.000 2.144 272 D HA -0.117 4.525 4.640 0.003 0.000 0.199 272 D C 1.969 177.933 176.300 -0.560 0.000 0.984 272 D CA 0.941 54.680 54.000 -0.435 0.000 0.834 272 D CB -0.154 40.468 40.800 -0.295 0.000 0.955 272 D HN 0.087 nan 8.370 nan 0.000 0.465 273 V N 0.963 120.464 119.914 -0.688 0.000 2.343 273 V HA -0.162 3.960 4.120 0.003 0.000 0.247 273 V C 2.543 178.151 176.094 -0.810 0.000 1.051 273 V CA 2.013 63.895 62.300 -0.698 0.000 1.036 273 V CB -1.017 30.391 31.823 -0.692 0.000 0.654 273 V HN 0.249 nan 8.190 nan 0.000 0.451 274 G N 0.074 108.296 108.800 -0.962 0.000 2.491 274 G HA2 -0.263 3.699 3.960 0.003 0.000 0.218 274 G HA3 -0.263 3.699 3.960 0.003 0.000 0.218 274 G C 1.572 175.714 174.900 -1.264 0.000 1.180 274 G CA 1.280 45.490 45.100 -1.483 0.000 0.774 274 G HN 0.486 nan 8.290 nan 0.000 0.562 275 I N 1.442 121.424 120.570 -0.979 0.000 2.163 275 I HA -0.212 3.959 4.170 0.003 0.000 0.243 275 I C 3.328 179.198 176.117 -0.411 0.000 1.085 275 I CA 1.056 62.022 61.300 -0.557 0.000 1.347 275 I CB -0.296 37.470 38.000 -0.389 0.000 1.044 275 I HN 0.259 nan 8.210 nan 0.000 0.408 276 A N 0.864 123.432 122.820 -0.420 0.000 1.908 276 A HA -0.244 4.078 4.320 0.003 0.000 0.218 276 A C 2.506 179.892 177.584 -0.329 0.000 1.181 276 A CA 2.394 54.276 52.037 -0.258 0.000 0.627 276 A CB -0.888 18.016 19.000 -0.160 0.000 0.818 276 A HN 0.549 nan 8.150 nan 0.000 0.445 277 S N -0.586 114.663 115.700 -0.752 0.000 2.402 277 S HA -0.084 4.388 4.470 0.003 0.000 0.229 277 S C 1.716 176.078 174.600 -0.397 0.000 1.021 277 S CA 1.292 58.938 58.200 -0.922 0.000 0.974 277 S CB -0.771 61.568 63.200 -1.435 0.000 0.800 277 S HN 0.235 nan 8.310 nan 0.000 0.484 278 V N 2.218 121.931 119.914 -0.335 0.000 2.358 278 V HA -0.111 4.011 4.120 0.003 0.000 0.246 278 V C 2.661 178.696 176.094 -0.098 0.000 1.047 278 V CA 1.899 64.102 62.300 -0.163 0.000 1.035 278 V CB -0.662 31.092 31.823 -0.116 0.000 0.658 278 V HN 0.479 nan 8.190 nan 0.000 0.452 279 K N -0.331 120.008 120.400 -0.101 0.000 2.057 279 K HA -0.175 4.147 4.320 0.003 0.000 0.207 279 K C 2.082 178.683 176.600 0.001 0.000 1.049 279 K CA 1.357 57.625 56.287 -0.033 0.000 0.931 279 K CB -0.348 32.147 32.500 -0.008 0.000 0.714 279 K HN 0.263 nan 8.250 nan 0.000 0.440 280 L N 1.058 122.292 121.223 0.018 0.000 2.093 280 L HA -0.081 4.261 4.340 0.003 0.000 0.208 280 L C 2.142 179.040 176.870 0.047 0.000 1.085 280 L CA 1.601 56.487 54.840 0.076 0.000 0.755 280 L CB -0.668 41.509 42.059 0.197 0.000 0.904 280 L HN 0.113 nan 8.230 nan 0.000 0.435 281 A N -0.571 122.254 122.820 0.009 0.000 1.892 281 A HA -0.314 4.008 4.320 0.003 0.000 0.218 281 A C 2.334 179.923 177.584 0.008 0.000 1.188 281 A CA 2.011 54.051 52.037 0.005 0.000 0.631 281 A CB -0.828 18.160 19.000 -0.021 0.000 0.822 281 A HN 0.637 nan 8.150 nan 0.000 0.447 282 E N -0.227 119.974 120.200 0.001 0.000 2.058 282 E HA -0.196 4.156 4.350 0.003 0.000 0.194 282 E C 1.912 178.517 176.600 0.009 0.000 0.997 282 E CA 1.462 57.864 56.400 0.003 0.000 0.801 282 E CB -0.260 29.439 29.700 -0.002 0.000 0.746 282 E HN 0.668 nan 8.360 nan 0.000 0.450 283 I N 0.574 121.153 120.570 0.015 0.000 2.226 283 I HA -0.254 3.918 4.170 0.003 0.000 0.245 283 I C 2.465 178.595 176.117 0.021 0.000 1.100 283 I CA 1.147 62.458 61.300 0.018 0.000 1.374 283 I CB -0.214 37.802 38.000 0.027 0.000 1.057 283 I HN 0.071 nan 8.210 nan 0.000 0.413 284 R N 0.827 121.343 120.500 0.027 0.000 2.307 284 R HA 0.075 4.417 4.340 0.003 0.000 0.199 284 R C 1.258 177.569 176.300 0.019 0.000 1.000 284 R CA 0.673 56.789 56.100 0.027 0.000 1.023 284 R CB -0.085 30.238 30.300 0.038 0.000 0.908 284 R HN 0.506 nan 8.270 nan 0.000 0.473 285 G N 1.481 110.290 108.800 0.015 0.000 2.198 285 G HA2 -0.253 3.709 3.960 0.003 0.000 0.257 285 G HA3 -0.253 3.709 3.960 0.003 0.000 0.257 285 G C 0.091 174.997 174.900 0.010 0.000 1.042 285 G CA 0.366 45.473 45.100 0.011 0.000 0.791 285 G HN 0.284 nan 8.290 nan 0.000 0.502 286 V N -2.851 117.070 119.914 0.011 0.000 2.715 286 V HA 0.812 4.934 4.120 0.003 0.000 0.310 286 V C 0.283 176.380 176.094 0.004 0.000 1.054 286 V CA -1.630 60.676 62.300 0.010 0.000 0.928 286 V CB 2.085 33.916 31.823 0.014 0.000 1.007 286 V HN 0.306 nan 8.190 nan 0.000 0.437 287 N N 5.152 123.854 118.700 0.003 0.000 2.405 287 N HA 0.314 5.056 4.740 0.003 0.000 0.260 287 N C -1.352 174.156 175.510 -0.003 0.000 1.152 287 N CA -1.940 51.109 53.050 -0.000 0.000 0.948 287 N CB 1.522 40.009 38.487 0.000 0.000 1.111 287 N HN 0.593 nan 8.380 nan 0.000 0.485 288 P HA -0.120 nan 4.420 nan 0.000 0.220 288 P C 1.467 178.761 177.300 -0.010 0.000 1.152 288 P CA 0.399 63.491 63.100 -0.013 0.000 0.812 288 P CB 0.547 32.237 31.700 -0.016 0.000 0.792 289 L N 0.188 121.405 121.223 -0.009 0.000 2.072 289 L HA 0.215 4.556 4.340 0.003 0.000 0.205 289 L C 1.168 178.029 176.870 -0.015 0.000 1.079 289 L CA 0.771 55.602 54.840 -0.015 0.000 0.752 289 L CB -1.503 40.545 42.059 -0.018 0.000 0.906 289 L HN -0.183 nan 8.230 nan 0.000 0.436 290 A N -0.351 122.463 122.820 -0.010 0.000 2.524 290 A HA 0.375 4.697 4.320 0.003 0.000 0.250 290 A C 0.349 177.930 177.584 -0.006 0.000 1.078 290 A CA 0.519 52.552 52.037 -0.007 0.000 0.761 290 A CB -0.701 18.298 19.000 -0.003 0.000 1.012 290 A HN 0.509 nan 8.150 nan 0.000 0.500 291 T N 1.737 116.287 114.554 -0.006 0.000 3.331 291 T HA 0.478 4.830 4.350 0.003 0.000 0.381 291 T C -1.840 172.860 174.700 -0.000 0.000 1.656 291 T CA -1.276 60.822 62.100 -0.004 0.000 1.453 291 T CB 1.102 69.965 68.868 -0.008 0.000 1.066 291 T HN 0.447 nan 8.240 nan 0.000 0.655 292 P HA -0.095 nan 4.420 nan 0.000 0.216 292 P C 1.464 178.767 177.300 0.006 0.000 1.153 292 P CA 0.886 63.989 63.100 0.004 0.000 0.848 292 P CB 0.331 32.034 31.700 0.006 0.000 0.787 293 R N -0.387 120.117 120.500 0.007 0.000 2.073 293 R HA -0.021 4.321 4.340 0.003 0.000 0.234 293 R C 2.672 178.976 176.300 0.007 0.000 1.134 293 R CA 1.164 57.270 56.100 0.009 0.000 0.952 293 R CB -0.934 29.373 30.300 0.012 0.000 0.850 293 R HN 0.212 nan 8.270 nan 0.000 0.433 294 I N 1.247 121.819 120.570 0.004 0.000 2.163 294 I HA -0.298 3.874 4.170 0.003 0.000 0.243 294 I C 1.626 177.743 176.117 -0.000 0.000 1.085 294 I CA 1.363 62.663 61.300 -0.000 0.000 1.347 294 I CB -0.320 37.678 38.000 -0.004 0.000 1.044 294 I HN 0.129 nan 8.210 nan 0.000 0.408 295 D N 0.979 121.380 120.400 0.001 0.000 2.117 295 D HA -0.151 4.491 4.640 0.003 0.000 0.197 295 D C 2.245 178.549 176.300 0.006 0.000 0.987 295 D CA 1.604 55.606 54.000 0.003 0.000 0.829 295 D CB -0.264 40.538 40.800 0.003 0.000 0.961 295 D HN 0.363 nan 8.370 nan 0.000 0.460 296 A N 0.545 123.369 122.820 0.007 0.000 1.930 296 A HA -0.093 4.229 4.320 0.003 0.000 0.217 296 A C 2.372 179.962 177.584 0.010 0.000 1.175 296 A CA 0.782 52.825 52.037 0.009 0.000 0.627 296 A CB -0.728 18.278 19.000 0.010 0.000 0.815 296 A HN 0.193 nan 8.150 nan 0.000 0.443 297 L N -0.652 120.577 121.223 0.009 0.000 2.083 297 L HA -0.189 4.153 4.340 0.003 0.000 0.209 297 L C 2.510 179.387 176.870 0.011 0.000 1.083 297 L CA 1.516 56.362 54.840 0.011 0.000 0.752 297 L CB -0.326 41.738 42.059 0.008 0.000 0.899 297 L HN 0.347 nan 8.230 nan 0.000 0.433 298 K N -0.057 120.347 120.400 0.006 0.000 2.147 298 K HA -0.212 4.110 4.320 0.003 0.000 0.205 298 K C 2.165 178.773 176.600 0.015 0.000 1.049 298 K CA 1.375 57.667 56.287 0.007 0.000 0.936 298 K CB -0.197 32.304 32.500 0.003 0.000 0.722 298 K HN 0.359 nan 8.250 nan 0.000 0.446 299 R N 1.331 121.840 120.500 0.014 0.000 2.092 299 R HA -0.132 4.210 4.340 0.003 0.000 0.231 299 R C 2.159 178.471 176.300 0.020 0.000 1.119 299 R CA 1.581 57.691 56.100 0.016 0.000 0.970 299 R CB -0.181 30.127 30.300 0.014 0.000 0.864 299 R HN -0.028 nan 8.270 nan 0.000 0.440 300 R N 0.562 121.074 120.500 0.020 0.000 2.119 300 R HA 0.113 4.455 4.340 0.003 0.000 0.222 300 R C 1.403 177.721 176.300 0.031 0.000 1.088 300 R CA 1.197 57.311 56.100 0.023 0.000 0.984 300 R CB 0.111 30.424 30.300 0.021 0.000 0.884 300 R HN 0.403 nan 8.270 nan 0.000 0.447 301 L N -0.015 121.230 121.223 0.036 0.000 2.966 301 L HA 0.301 4.643 4.340 0.003 0.000 0.262 301 L C 0.102 177.011 176.870 0.065 0.000 1.165 301 L CA -0.403 54.468 54.840 0.052 0.000 0.978 301 L CB 0.477 42.571 42.059 0.058 0.000 1.337 301 L HN 0.213 nan 8.230 nan 0.000 0.563 302 Q N 0.000 119.829 119.800 0.049 0.000 2.315 302 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 302 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 302 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481