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 2oz5_1_B DATA FIRST_RESID 4 DATA SEQUENCE RELPGAWNFR DVADTATALR PGRLFRSSEL SRLDDAGRAT LRRLGITDVA DATA SEQUENCE DLRSSREVAR RGPGRVPDGI DVHLLPFPDL ADDDADDSAP HETAFKRLLT DATA SEQUENCE NXXXXXXXXX XXXSINDAAT RYMTDEYRQF PTRNGAQRAL HRVVTLLAAG DATA SEQUENCE RPVLTHCFAG KDRTGFVVAL VLEAVGLDRD VIVADYLRSN DSVPQLRARI DATA SEQUENCE SEMIQQRFDT ELAPEVVTFT KARLSDGVLG VRAEYLAAAR QTIDETYGSL DATA SEQUENCE GGYLRDAGIS QATVNRMRGV LLG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.490 176.300 0.317 0.000 0.893 4 R CA 0.000 56.231 56.100 0.218 0.000 0.921 4 R CB 0.000 30.450 30.300 0.250 0.000 0.687 5 E N 0.940 121.265 120.200 0.207 0.000 2.331 5 E HA 0.617 4.967 4.350 0.000 0.000 0.272 5 E C -0.833 175.768 176.600 0.002 0.000 1.036 5 E CA -0.697 55.780 56.400 0.127 0.000 0.864 5 E CB 1.516 31.252 29.700 0.060 0.000 1.035 5 E HN 0.566 nan 8.360 nan 0.000 0.408 6 L N 6.777 127.929 121.223 -0.119 0.000 2.433 6 L HA 0.467 4.807 4.340 0.000 0.000 0.256 6 L C -2.592 174.172 176.870 -0.176 0.000 1.063 6 L CA -2.220 52.396 54.840 -0.373 0.000 0.922 6 L CB 1.239 42.818 42.059 -0.801 0.000 1.238 6 L HN 0.417 nan 8.230 nan 0.000 0.466 7 P HA 0.302 nan 4.420 nan 0.000 0.261 7 P C 0.829 178.098 177.300 -0.051 0.000 1.183 7 P CA 1.010 64.077 63.100 -0.055 0.000 0.761 7 P CB 0.791 32.461 31.700 -0.050 0.000 0.785 8 G N 1.647 110.446 108.800 -0.002 0.000 2.234 8 G HA2 -0.097 3.863 3.960 0.000 0.000 0.235 8 G HA3 -0.097 3.863 3.960 0.000 0.000 0.235 8 G C 0.308 175.256 174.900 0.080 0.000 0.997 8 G CA 0.092 45.205 45.100 0.023 0.000 0.623 8 G HN 0.872 nan 8.290 nan 0.000 0.514 9 A N -0.888 121.964 122.820 0.054 0.000 2.389 9 A HA 0.979 5.299 4.320 0.000 0.000 0.293 9 A C -0.486 177.244 177.584 0.244 0.000 1.186 9 A CA -0.027 52.059 52.037 0.082 0.000 0.828 9 A CB 1.012 19.915 19.000 -0.161 0.000 1.369 9 A HN 1.814 nan 8.150 nan 0.000 0.446 10 W N -1.877 119.395 121.300 -0.047 0.000 3.003 10 W HA 0.602 5.263 4.660 0.000 0.000 0.362 10 W C -0.261 176.282 176.519 0.041 0.000 1.213 10 W CA -0.178 57.164 57.345 -0.004 0.000 1.157 10 W CB 0.706 30.145 29.460 -0.036 0.000 1.493 10 W HN 0.853 nan 8.180 nan 0.000 0.589 11 N N 0.340 119.128 118.700 0.147 0.000 2.735 11 N HA -0.282 4.458 4.740 0.000 0.000 0.248 11 N C -1.070 174.458 175.510 0.030 0.000 1.083 11 N CA 0.911 53.978 53.050 0.029 0.000 0.703 11 N CB -1.357 37.056 38.487 -0.123 0.000 1.005 11 N HN 0.586 nan 8.380 nan 0.000 0.550 12 F N 1.543 121.471 119.950 -0.037 0.000 2.404 12 F HA 0.574 5.101 4.527 0.000 0.000 0.345 12 F C 0.560 176.390 175.800 0.050 0.000 1.110 12 F CA -0.521 57.475 58.000 -0.007 0.000 1.130 12 F CB 0.687 39.681 39.000 -0.011 0.000 1.129 12 F HN 0.218 nan 8.300 nan 0.000 0.500 13 R N 3.743 123.821 120.500 -0.705 0.000 2.663 13 R HA 0.279 4.619 4.340 0.000 0.000 0.267 13 R C -1.863 174.103 176.300 -0.558 0.000 1.038 13 R CA -1.067 54.641 56.100 -0.652 0.000 0.886 13 R CB 1.010 31.156 30.300 -0.257 0.000 1.249 13 R HN 0.486 nan 8.270 nan 0.000 0.463 14 D N 1.682 121.831 120.400 -0.418 0.000 2.417 14 D HA 0.048 4.688 4.640 0.000 0.000 0.250 14 D C 1.189 177.290 176.300 -0.333 0.000 1.166 14 D CA -0.109 53.598 54.000 -0.489 0.000 0.881 14 D CB 1.709 42.237 40.800 -0.453 0.000 1.164 14 D HN 0.390 nan 8.370 nan 0.000 0.467 15 V N 4.351 124.079 119.914 -0.310 0.000 2.568 15 V HA -0.248 3.872 4.120 0.000 0.000 0.253 15 V C 2.312 178.310 176.094 -0.160 0.000 1.072 15 V CA 2.075 64.265 62.300 -0.183 0.000 1.084 15 V CB -0.687 31.052 31.823 -0.139 0.000 0.676 15 V HN 0.714 nan 8.190 nan 0.000 0.469 16 A N -0.463 122.233 122.820 -0.207 0.000 2.168 16 A HA -0.162 4.158 4.320 0.000 0.000 0.215 16 A C 1.876 179.392 177.584 -0.113 0.000 1.152 16 A CA 1.351 53.298 52.037 -0.149 0.000 0.716 16 A CB -0.424 18.477 19.000 -0.166 0.000 0.794 16 A HN 0.519 nan 8.150 nan 0.000 0.465 17 D N -0.409 119.916 120.400 -0.125 0.000 2.144 17 D HA -0.087 4.553 4.640 0.000 0.000 0.199 17 D C 1.701 177.965 176.300 -0.059 0.000 0.984 17 D CA 1.983 55.933 54.000 -0.083 0.000 0.834 17 D CB -0.190 40.557 40.800 -0.088 0.000 0.955 17 D HN 0.413 nan 8.370 nan 0.000 0.465 18 T N -0.430 114.088 114.554 -0.060 0.000 3.046 18 T HA 0.234 4.584 4.350 0.000 0.000 0.242 18 T C 1.087 175.766 174.700 -0.034 0.000 1.018 18 T CA 0.435 62.512 62.100 -0.037 0.000 1.131 18 T CB 0.302 69.155 68.868 -0.026 0.000 0.904 18 T HN 0.089 nan 8.240 nan 0.000 0.459 19 A N 2.825 125.618 122.820 -0.045 0.000 3.078 19 A HA 0.394 4.714 4.320 0.000 0.000 0.279 19 A C 1.642 179.197 177.584 -0.048 0.000 1.594 19 A CA -0.199 51.814 52.037 -0.040 0.000 1.301 19 A CB -0.767 18.208 19.000 -0.041 0.000 1.162 19 A HN 0.434 nan 8.150 nan 0.000 0.585 20 T N -2.048 112.482 114.554 -0.039 0.000 3.113 20 T HA 0.037 4.387 4.350 0.000 0.000 0.263 20 T C 1.595 176.273 174.700 -0.036 0.000 1.143 20 T CA 1.169 63.245 62.100 -0.040 0.000 1.090 20 T CB -0.165 68.685 68.868 -0.029 0.000 0.922 20 T HN 0.649 nan 8.240 nan 0.000 0.521 21 A N 0.906 123.707 122.820 -0.033 0.000 2.019 21 A HA 0.294 4.614 4.320 0.000 0.000 0.219 21 A C 0.967 178.529 177.584 -0.037 0.000 1.164 21 A CA 0.369 52.388 52.037 -0.030 0.000 0.644 21 A CB -0.608 18.377 19.000 -0.025 0.000 0.805 21 A HN 0.508 nan 8.150 nan 0.000 0.449 22 L N 0.423 121.616 121.223 -0.049 0.000 2.456 22 L HA 0.132 4.472 4.340 0.000 0.000 0.272 22 L C 1.042 177.873 176.870 -0.064 0.000 1.189 22 L CA 0.166 54.969 54.840 -0.061 0.000 0.846 22 L CB 0.233 42.241 42.059 -0.085 0.000 1.111 22 L HN 0.266 nan 8.230 nan 0.000 0.475 23 R N 3.803 124.268 120.500 -0.058 0.000 2.502 23 R HA 0.058 4.398 4.340 0.000 0.000 0.292 23 R C -2.085 174.163 176.300 -0.087 0.000 0.998 23 R CA -1.268 54.800 56.100 -0.054 0.000 1.056 23 R CB 0.020 30.296 30.300 -0.040 0.000 0.939 23 R HN 0.387 nan 8.270 nan 0.000 0.411 24 P HA 0.053 nan 4.420 nan 0.000 0.272 24 P C 0.222 177.461 177.300 -0.101 0.000 1.223 24 P CA 0.146 63.178 63.100 -0.114 0.000 0.784 24 P CB 0.765 32.435 31.700 -0.050 0.000 0.923 25 G N 1.287 109.961 108.800 -0.210 0.000 2.147 25 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 25 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 25 G C 0.981 175.905 174.900 0.040 0.000 1.005 25 G CA -0.151 44.956 45.100 0.012 0.000 0.713 25 G HN 0.460 nan 8.290 nan 0.000 0.515 26 R N -1.624 118.766 120.500 -0.183 0.000 2.194 26 R HA 0.405 4.745 4.340 0.000 0.000 0.194 26 R C 0.510 176.776 176.300 -0.058 0.000 0.985 26 R CA 0.467 56.535 56.100 -0.053 0.000 1.104 26 R CB -0.086 30.179 30.300 -0.059 0.000 1.092 26 R HN 0.649 nan 8.270 nan 0.000 0.555 27 L N 1.194 122.264 121.223 -0.256 0.000 2.404 27 L HA 0.513 4.853 4.340 0.000 0.000 0.272 27 L C -1.466 175.200 176.870 -0.340 0.000 0.980 27 L CA -0.577 54.171 54.840 -0.154 0.000 0.836 27 L CB 1.090 43.082 42.059 -0.112 0.000 1.238 27 L HN -0.143 nan 8.230 nan 0.000 0.408 28 F N 3.742 123.696 119.950 0.006 0.000 2.556 28 F HA 0.796 5.323 4.527 0.000 0.000 0.327 28 F C 0.109 175.914 175.800 0.008 0.000 1.059 28 F CA -0.617 57.369 58.000 -0.023 0.000 0.953 28 F CB 1.794 40.848 39.000 0.091 0.000 1.227 28 F HN 0.436 nan 8.300 nan 0.000 0.478 29 R N 0.136 120.733 120.500 0.161 0.000 2.740 29 R HA 0.890 5.230 4.340 0.000 0.000 0.273 29 R C -1.431 174.958 176.300 0.149 0.000 0.998 29 R CA -0.898 55.279 56.100 0.128 0.000 0.900 29 R CB 2.085 32.415 30.300 0.051 0.000 1.223 29 R HN 0.755 nan 8.270 nan 0.000 0.466 30 S N 0.021 115.796 115.700 0.125 0.000 2.672 30 S HA 0.434 4.904 4.470 0.000 0.000 0.271 30 S C -0.309 174.180 174.600 -0.184 0.000 1.171 30 S CA -0.509 57.707 58.200 0.028 0.000 0.817 30 S CB 0.859 64.128 63.200 0.115 0.000 1.150 30 S HN 0.926 nan 8.310 nan 0.000 0.478 31 S N 0.269 115.644 115.700 -0.542 0.000 2.641 31 S HA 0.281 4.751 4.470 0.000 0.000 0.251 31 S C 0.305 174.531 174.600 -0.623 0.000 1.332 31 S CA -0.032 57.619 58.200 -0.915 0.000 0.968 31 S CB -0.748 61.084 63.200 -2.280 0.000 0.987 31 S HN 1.094 nan 8.310 nan 0.000 0.587 32 E N -0.234 119.640 120.200 -0.544 0.000 2.492 32 E HA 0.008 4.358 4.350 0.000 0.000 0.266 32 E C -0.054 176.279 176.600 -0.445 0.000 1.047 32 E CA -0.092 56.101 56.400 -0.344 0.000 0.968 32 E CB -0.008 29.713 29.700 0.035 0.000 0.960 32 E HN 0.622 nan 8.360 nan 0.000 0.452 33 L N 2.101 123.055 121.223 -0.448 0.000 2.857 33 L HA 0.062 4.402 4.340 0.000 0.000 0.249 33 L C 1.803 178.603 176.870 -0.117 0.000 1.172 33 L CA 0.244 54.905 54.840 -0.299 0.000 0.980 33 L CB 0.061 41.911 42.059 -0.349 0.000 1.299 33 L HN 0.767 nan 8.230 nan 0.000 0.535 34 S N -0.045 115.631 115.700 -0.040 0.000 2.474 34 S HA -0.050 4.420 4.470 0.000 0.000 0.235 34 S C 1.621 176.237 174.600 0.027 0.000 0.997 34 S CA 0.518 58.731 58.200 0.021 0.000 0.949 34 S CB 0.043 63.289 63.200 0.076 0.000 0.766 34 S HN 0.341 nan 8.310 nan 0.000 0.517 35 R N 0.386 120.906 120.500 0.033 0.000 2.577 35 R HA 0.422 4.762 4.340 0.000 0.000 0.344 35 R C -0.489 175.814 176.300 0.004 0.000 1.037 35 R CA -0.550 55.571 56.100 0.034 0.000 1.102 35 R CB -0.821 29.524 30.300 0.074 0.000 1.313 35 R HN 0.378 nan 8.270 nan 0.000 0.561 36 L N 3.491 124.694 121.223 -0.032 0.000 2.601 36 L HA -0.093 4.247 4.340 0.000 0.000 0.277 36 L C 0.477 177.319 176.870 -0.047 0.000 1.219 36 L CA 0.411 55.214 54.840 -0.063 0.000 0.915 36 L CB 0.167 42.167 42.059 -0.099 0.000 1.160 36 L HN 0.240 nan 8.230 nan 0.000 0.494 37 D N 2.007 122.378 120.400 -0.048 0.000 2.511 37 D HA 0.116 4.756 4.640 0.000 0.000 0.276 37 D C 0.490 176.761 176.300 -0.049 0.000 1.220 37 D CA -0.273 53.704 54.000 -0.039 0.000 1.077 37 D CB 0.369 41.152 40.800 -0.028 0.000 1.126 37 D HN 0.498 nan 8.370 nan 0.000 0.583 38 D N -0.719 119.657 120.400 -0.040 0.000 2.178 38 D HA -0.072 4.568 4.640 0.000 0.000 0.201 38 D C 1.814 178.084 176.300 -0.050 0.000 0.980 38 D CA 1.815 55.791 54.000 -0.041 0.000 0.842 38 D CB -0.438 40.343 40.800 -0.031 0.000 0.948 38 D HN 0.525 nan 8.370 nan 0.000 0.472 39 A N 0.665 123.455 122.820 -0.051 0.000 1.968 39 A HA 0.081 4.401 4.320 0.000 0.000 0.217 39 A C 2.349 179.881 177.584 -0.087 0.000 1.169 39 A CA 1.682 53.684 52.037 -0.058 0.000 0.638 39 A CB -0.834 18.139 19.000 -0.046 0.000 0.812 39 A HN 0.282 nan 8.150 nan 0.000 0.446 40 G N -0.363 108.376 108.800 -0.102 0.000 2.418 40 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 40 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 40 G C 1.766 176.570 174.900 -0.159 0.000 1.158 40 G CA 0.863 45.870 45.100 -0.155 0.000 0.771 40 G HN 0.534 nan 8.290 nan 0.000 0.545 41 R N 0.387 120.818 120.500 -0.115 0.000 2.083 41 R HA -0.025 4.315 4.340 0.000 0.000 0.237 41 R C 3.034 179.277 176.300 -0.096 0.000 1.137 41 R CA 1.248 57.288 56.100 -0.101 0.000 0.951 41 R CB -0.371 29.886 30.300 -0.073 0.000 0.851 41 R HN 0.356 nan 8.270 nan 0.000 0.434 42 A N 0.208 122.978 122.820 -0.083 0.000 1.933 42 A HA -0.144 4.176 4.320 0.000 0.000 0.218 42 A C 2.141 179.675 177.584 -0.084 0.000 1.175 42 A CA 1.876 53.871 52.037 -0.070 0.000 0.628 42 A CB -0.705 18.264 19.000 -0.053 0.000 0.814 42 A HN 0.288 nan 8.150 nan 0.000 0.444 43 T N 0.690 115.176 114.554 -0.114 0.000 2.708 43 T HA -0.107 4.243 4.350 0.000 0.000 0.266 43 T C 1.806 176.401 174.700 -0.175 0.000 1.037 43 T CA 1.473 63.489 62.100 -0.141 0.000 1.146 43 T CB -0.419 68.330 68.868 -0.198 0.000 0.865 43 T HN 0.391 nan 8.240 nan 0.000 0.435 44 L N 0.387 121.486 121.223 -0.206 0.000 2.042 44 L HA -0.142 4.198 4.340 0.000 0.000 0.210 44 L C 2.940 179.729 176.870 -0.135 0.000 1.076 44 L CA 1.535 56.252 54.840 -0.204 0.000 0.749 44 L CB -0.573 41.377 42.059 -0.181 0.000 0.893 44 L HN 0.201 nan 8.230 nan 0.000 0.432 45 R N -0.193 120.249 120.500 -0.096 0.000 2.073 45 R HA -0.121 4.219 4.340 0.000 0.000 0.234 45 R C 2.461 178.733 176.300 -0.047 0.000 1.134 45 R CA 1.200 57.264 56.100 -0.061 0.000 0.952 45 R CB -0.280 29.991 30.300 -0.048 0.000 0.850 45 R HN 0.346 nan 8.270 nan 0.000 0.433 46 R N 0.595 121.066 120.500 -0.048 0.000 2.096 46 R HA -0.081 4.259 4.340 0.000 0.000 0.235 46 R C 2.159 178.451 176.300 -0.012 0.000 1.127 46 R CA 1.097 57.182 56.100 -0.025 0.000 0.968 46 R CB -0.290 29.997 30.300 -0.021 0.000 0.861 46 R HN 0.224 nan 8.270 nan 0.000 0.440 47 L N -0.245 120.950 121.223 -0.045 0.000 2.552 47 L HA 0.079 4.419 4.340 0.000 0.000 0.227 47 L C 1.101 177.975 176.870 0.007 0.000 1.146 47 L CA 0.506 55.328 54.840 -0.029 0.000 0.858 47 L CB -0.123 41.818 42.059 -0.196 0.000 0.969 47 L HN 0.451 nan 8.230 nan 0.000 0.451 48 G N 0.729 109.524 108.800 -0.009 0.000 2.198 48 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 48 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 48 G C 0.253 175.169 174.900 0.026 0.000 1.025 48 G CA -0.341 44.770 45.100 0.020 0.000 0.769 48 G HN 0.168 nan 8.290 nan 0.000 0.507 49 I N 1.708 122.261 120.570 -0.029 0.000 2.517 49 I HA 0.162 4.332 4.170 0.000 0.000 0.285 49 I C 1.841 177.966 176.117 0.014 0.000 1.106 49 I CA 1.301 62.595 61.300 -0.010 0.000 1.402 49 I CB 0.569 38.507 38.000 -0.102 0.000 1.399 49 I HN 0.351 nan 8.210 nan 0.000 0.535 50 T N 0.925 115.510 114.554 0.051 0.000 2.990 50 T HA 0.233 4.584 4.350 0.000 0.000 0.250 50 T C 0.235 174.973 174.700 0.062 0.000 1.041 50 T CA -0.134 61.993 62.100 0.045 0.000 1.010 50 T CB 0.156 69.055 68.868 0.051 0.000 1.003 50 T HN 0.501 nan 8.240 nan 0.000 0.499 51 D N -0.015 120.443 120.400 0.096 0.000 2.857 51 D HA 0.624 5.264 4.640 0.000 0.000 0.227 51 D C -1.627 174.768 176.300 0.158 0.000 1.192 51 D CA -0.504 53.591 54.000 0.158 0.000 0.857 51 D CB 2.849 43.798 40.800 0.248 0.000 1.645 51 D HN 0.010 nan 8.370 nan 0.000 0.482 52 V N 1.267 121.281 119.914 0.166 0.000 2.540 52 V HA 0.760 4.880 4.120 0.000 0.000 0.302 52 V C -0.542 175.666 176.094 0.190 0.000 1.035 52 V CA -0.743 61.654 62.300 0.161 0.000 0.873 52 V CB 1.774 33.677 31.823 0.134 0.000 0.992 52 V HN 0.744 nan 8.190 nan 0.000 0.428 53 A N 2.957 125.847 122.820 0.116 0.000 2.273 53 A HA 0.572 4.892 4.320 0.000 0.000 0.320 53 A C -0.430 177.054 177.584 -0.168 0.000 1.358 53 A CA -0.336 51.723 52.037 0.036 0.000 0.910 53 A CB 0.249 19.263 19.000 0.023 0.000 1.159 53 A HN 0.750 nan 8.150 nan 0.000 0.526 54 D N 3.319 123.603 120.400 -0.194 0.000 2.428 54 D HA 0.326 4.966 4.640 0.000 0.000 0.221 54 D C 0.505 176.677 176.300 -0.214 0.000 1.123 54 D CA -0.251 53.490 54.000 -0.433 0.000 0.869 54 D CB 0.680 41.383 40.800 -0.161 0.000 1.032 54 D HN 0.452 nan 8.370 nan 0.000 0.506 55 L N 2.877 123.962 121.223 -0.231 0.000 2.612 55 L HA 0.228 4.568 4.340 0.000 0.000 0.230 55 L C 1.291 178.145 176.870 -0.027 0.000 1.140 55 L CA -0.137 54.668 54.840 -0.057 0.000 0.896 55 L CB -0.158 41.869 42.059 -0.054 0.000 1.065 55 L HN 0.060 nan 8.230 nan 0.000 0.447 56 R N 1.111 121.589 120.500 -0.036 0.000 2.643 56 R HA 0.097 4.437 4.340 0.000 0.000 0.270 56 R C 0.886 177.190 176.300 0.006 0.000 1.061 56 R CA -0.085 56.021 56.100 0.011 0.000 1.107 56 R CB 0.563 30.899 30.300 0.060 0.000 0.999 56 R HN 0.196 nan 8.270 nan 0.000 0.460 57 S N 1.145 116.839 115.700 -0.010 0.000 2.559 57 S HA -0.060 4.410 4.470 0.000 0.000 0.282 57 S C 0.994 175.582 174.600 -0.020 0.000 1.336 57 S CA -0.368 57.815 58.200 -0.028 0.000 1.037 57 S CB 1.274 64.432 63.200 -0.070 0.000 0.853 57 S HN 0.582 nan 8.310 nan 0.000 0.523 58 S N 1.507 117.195 115.700 -0.020 0.000 2.400 58 S HA -0.146 4.324 4.470 0.000 0.000 0.232 58 S C 1.897 176.487 174.600 -0.017 0.000 1.025 58 S CA 1.255 59.448 58.200 -0.013 0.000 0.993 58 S CB -0.506 62.688 63.200 -0.011 0.000 0.808 58 S HN 0.799 nan 8.310 nan 0.000 0.478 59 R N 1.308 121.790 120.500 -0.030 0.000 2.073 59 R HA -0.128 4.212 4.340 0.000 0.000 0.234 59 R C 2.076 178.352 176.300 -0.041 0.000 1.134 59 R CA 1.685 57.763 56.100 -0.036 0.000 0.952 59 R CB -0.227 30.043 30.300 -0.049 0.000 0.850 59 R HN 0.446 nan 8.270 nan 0.000 0.433 60 E N -0.290 119.880 120.200 -0.050 0.000 2.085 60 E HA -0.175 4.175 4.350 0.000 0.000 0.194 60 E C 2.000 178.594 176.600 -0.010 0.000 0.994 60 E CA 1.603 57.972 56.400 -0.052 0.000 0.801 60 E CB 0.022 29.692 29.700 -0.050 0.000 0.743 60 E HN 0.168 nan 8.360 nan 0.000 0.453 61 V N 1.278 121.196 119.914 0.007 0.000 2.287 61 V HA -0.307 3.813 4.120 0.000 0.000 0.248 61 V C 2.308 178.410 176.094 0.014 0.000 1.053 61 V CA 1.925 64.240 62.300 0.025 0.000 1.027 61 V CB -0.742 31.096 31.823 0.024 0.000 0.646 61 V HN 0.348 nan 8.190 nan 0.000 0.447 62 A N -0.151 122.670 122.820 0.001 0.000 1.902 62 A HA -0.179 4.141 4.320 0.000 0.000 0.217 62 A C 2.357 179.939 177.584 -0.002 0.000 1.181 62 A CA 1.471 53.508 52.037 -0.001 0.000 0.623 62 A CB -0.371 18.625 19.000 -0.006 0.000 0.818 62 A HN 0.456 nan 8.150 nan 0.000 0.443 63 R N -0.955 119.538 120.500 -0.010 0.000 2.127 63 R HA 0.096 4.436 4.340 0.000 0.000 0.217 63 R C 1.869 178.167 176.300 -0.003 0.000 1.074 63 R CA 1.006 57.097 56.100 -0.014 0.000 0.991 63 R CB -0.230 30.049 30.300 -0.035 0.000 0.895 63 R HN 0.486 nan 8.270 nan 0.000 0.450 64 R N -0.285 120.220 120.500 0.009 0.000 2.307 64 R HA 0.168 4.508 4.340 0.000 0.000 0.200 64 R C 0.324 176.649 176.300 0.042 0.000 0.893 64 R CA 0.546 56.667 56.100 0.034 0.000 1.042 64 R CB 0.960 31.297 30.300 0.061 0.000 1.059 64 R HN 0.286 nan 8.270 nan 0.000 0.530 65 G N 1.920 110.741 108.800 0.034 0.000 2.661 65 G HA2 -0.158 3.803 3.960 0.000 0.000 0.685 65 G HA3 -0.158 3.803 3.960 0.000 0.000 0.685 65 G C -2.811 172.112 174.900 0.039 0.000 1.298 65 G CA -1.130 43.987 45.100 0.029 0.000 0.855 65 G HN -0.048 nan 8.290 nan 0.000 0.560 66 P HA 0.435 nan 4.420 nan 0.000 0.272 66 P C 0.900 178.217 177.300 0.030 0.000 1.230 66 P CA 0.720 63.840 63.100 0.032 0.000 0.788 66 P CB 0.382 32.090 31.700 0.015 0.000 0.949 67 G N 1.883 110.707 108.800 0.040 0.000 2.380 67 G HA2 0.012 3.972 3.960 0.000 0.000 0.242 67 G HA3 0.012 3.972 3.960 0.000 0.000 0.242 67 G C 0.257 175.147 174.900 -0.016 0.000 1.298 67 G CA -0.547 44.556 45.100 0.004 0.000 0.878 67 G HN 0.401 nan 8.290 nan 0.000 0.542 68 R N 1.714 122.192 120.500 -0.037 0.000 4.390 68 R HA 0.147 4.487 4.340 0.000 0.000 0.229 68 R C 0.520 176.790 176.300 -0.050 0.000 1.674 68 R CA -0.341 55.737 56.100 -0.035 0.000 1.526 68 R CB -0.012 30.268 30.300 -0.032 0.000 1.418 68 R HN 0.470 nan 8.270 nan 0.000 0.790 69 V N -1.067 118.820 119.914 -0.045 0.000 2.785 69 V HA 0.505 4.625 4.120 0.000 0.000 0.300 69 V C -1.911 174.154 176.094 -0.049 0.000 1.062 69 V CA -2.361 59.907 62.300 -0.054 0.000 1.029 69 V CB 0.928 32.724 31.823 -0.044 0.000 1.024 69 V HN 0.233 nan 8.190 nan 0.000 0.477 70 P HA 0.214 nan 4.420 nan 0.000 0.272 70 P C -0.598 176.679 177.300 -0.038 0.000 1.230 70 P CA -0.146 62.927 63.100 -0.045 0.000 0.788 70 P CB 0.369 32.039 31.700 -0.050 0.000 0.949 71 D N 0.041 120.421 120.400 -0.032 0.000 2.400 71 D HA 0.253 4.893 4.640 0.000 0.000 0.238 71 D C 1.606 177.890 176.300 -0.028 0.000 1.157 71 D CA 1.635 55.618 54.000 -0.029 0.000 0.889 71 D CB -0.070 40.715 40.800 -0.023 0.000 1.199 71 D HN 0.703 nan 8.370 nan 0.000 0.436 72 G N 0.780 109.564 108.800 -0.027 0.000 2.176 72 G HA2 -0.255 3.705 3.960 0.000 0.000 0.253 72 G HA3 -0.255 3.705 3.960 0.000 0.000 0.253 72 G C 0.342 175.227 174.900 -0.024 0.000 0.979 72 G CA -0.125 44.961 45.100 -0.022 0.000 0.641 72 G HN 0.482 nan 8.290 nan 0.000 0.530 73 I N 1.920 122.470 120.570 -0.033 0.000 2.330 73 I HA 0.276 4.447 4.170 0.000 0.000 0.289 73 I C -0.756 175.324 176.117 -0.062 0.000 1.001 73 I CA -0.869 60.411 61.300 -0.034 0.000 1.193 73 I CB 1.255 39.236 38.000 -0.033 0.000 1.345 73 I HN -0.074 nan 8.210 nan 0.000 0.461 74 D N 6.686 127.036 120.400 -0.084 0.000 2.343 74 D HA 0.157 4.797 4.640 0.000 0.000 0.255 74 D C -0.247 175.852 176.300 -0.335 0.000 1.187 74 D CA 0.022 53.894 54.000 -0.214 0.000 0.875 74 D CB 1.924 42.575 40.800 -0.248 0.000 1.136 74 D HN 0.055 nan 8.370 nan 0.000 0.469 75 V N 4.878 124.614 119.914 -0.296 0.000 2.333 75 V HA 0.071 4.191 4.120 0.000 0.000 0.274 75 V C 0.279 176.197 176.094 -0.294 0.000 1.028 75 V CA -0.679 61.499 62.300 -0.204 0.000 0.851 75 V CB 0.603 32.387 31.823 -0.064 0.000 1.000 75 V HN 0.448 nan 8.190 nan 0.000 0.456 76 H N 5.803 124.872 119.070 -0.003 0.000 2.604 76 H HA 0.413 4.969 4.556 0.000 0.000 0.306 76 H C -0.381 174.933 175.328 -0.024 0.000 1.075 76 H CA -0.354 55.685 56.048 -0.016 0.000 1.357 76 H CB 1.320 31.069 29.762 -0.023 0.000 1.426 76 H HN 0.452 nan 8.280 nan 0.000 0.470 77 L N 4.819 126.080 121.223 0.063 0.000 2.276 77 L HA 0.282 4.622 4.340 0.000 0.000 0.286 77 L C 0.593 177.482 176.870 0.032 0.000 1.061 77 L CA -0.196 54.664 54.840 0.032 0.000 0.807 77 L CB 0.856 42.925 42.059 0.015 0.000 1.177 77 L HN 0.503 nan 8.230 nan 0.000 0.429 78 L N 4.506 125.741 121.223 0.020 0.000 2.742 78 L HA 0.206 4.546 4.340 0.000 0.000 0.317 78 L C -2.410 174.481 176.870 0.036 0.000 1.306 78 L CA -0.947 53.907 54.840 0.022 0.000 0.692 78 L CB 1.108 43.182 42.059 0.024 0.000 1.065 78 L HN 0.418 nan 8.230 nan 0.000 0.538 79 P HA 0.072 nan 4.420 nan 0.000 0.268 79 P C -0.953 176.395 177.300 0.080 0.000 1.205 79 P CA 0.215 63.338 63.100 0.039 0.000 0.771 79 P CB 1.032 32.737 31.700 0.008 0.000 0.858 80 F N 5.459 125.347 119.950 -0.104 0.000 2.941 80 F HA 0.380 4.907 4.527 0.000 0.000 0.359 80 F C -2.687 173.006 175.800 -0.178 0.000 1.231 80 F CA -3.222 54.695 58.000 -0.139 0.000 1.089 80 F CB 1.436 40.340 39.000 -0.159 0.000 1.407 80 F HN 0.119 nan 8.300 nan 0.000 0.538 81 P HA 0.150 nan 4.420 nan 0.000 0.276 81 P C -0.892 176.378 177.300 -0.050 0.000 1.244 81 P CA -0.159 62.940 63.100 -0.002 0.000 0.801 81 P CB 1.251 32.880 31.700 -0.118 0.000 1.006 82 D N 2.011 122.377 120.400 -0.057 0.000 2.411 82 D HA 0.294 4.934 4.640 0.000 0.000 0.225 82 D C -0.648 175.636 176.300 -0.026 0.000 1.156 82 D CA -0.132 53.845 54.000 -0.038 0.000 0.874 82 D CB -0.495 40.280 40.800 -0.041 0.000 1.034 82 D HN 0.209 nan 8.370 nan 0.000 0.502 83 L N 2.165 123.371 121.223 -0.029 0.000 2.334 83 L HA 0.656 4.996 4.340 0.000 0.000 0.276 83 L C 0.661 177.531 176.870 -0.002 0.000 1.014 83 L CA -1.388 53.446 54.840 -0.009 0.000 0.815 83 L CB 1.800 43.845 42.059 -0.023 0.000 1.268 83 L HN 0.283 nan 8.230 nan 0.000 0.428 84 A N 1.238 124.065 122.820 0.011 0.000 2.477 84 A HA 0.112 4.432 4.320 0.000 0.000 0.246 84 A C -0.192 177.397 177.584 0.008 0.000 1.078 84 A CA -0.225 51.818 52.037 0.009 0.000 0.770 84 A CB 0.015 19.024 19.000 0.014 0.000 1.011 84 A HN 0.780 nan 8.150 nan 0.000 0.494 85 D N 1.040 121.443 120.400 0.005 0.000 2.493 85 D HA 0.212 4.852 4.640 0.000 0.000 0.240 85 D C -0.098 176.207 176.300 0.008 0.000 1.142 85 D CA 1.324 55.327 54.000 0.004 0.000 0.872 85 D CB 0.164 40.966 40.800 0.003 0.000 1.173 85 D HN 0.632 nan 8.370 nan 0.000 0.467 86 D N 1.894 122.299 120.400 0.008 0.000 2.735 86 D HA -0.202 4.438 4.640 0.000 0.000 0.235 86 D C -1.277 175.031 176.300 0.013 0.000 1.175 86 D CA 0.816 54.822 54.000 0.010 0.000 0.683 86 D CB -0.423 40.382 40.800 0.008 0.000 1.008 86 D HN 0.335 nan 8.370 nan 0.000 0.416 87 D N -1.053 119.357 120.400 0.017 0.000 2.330 87 D HA 0.500 5.140 4.640 0.000 0.000 0.249 87 D C 0.726 177.043 176.300 0.030 0.000 1.306 87 D CA -0.034 53.979 54.000 0.022 0.000 0.956 87 D CB 0.513 41.326 40.800 0.022 0.000 1.261 87 D HN 0.065 nan 8.370 nan 0.000 0.544 88 A N 3.063 125.900 122.820 0.028 0.000 2.066 88 A HA -0.089 4.231 4.320 0.000 0.000 0.218 88 A C 1.579 179.188 177.584 0.042 0.000 1.157 88 A CA 0.976 53.033 52.037 0.034 0.000 0.670 88 A CB 0.049 19.066 19.000 0.029 0.000 0.804 88 A HN 0.503 nan 8.150 nan 0.000 0.453 89 D N -0.050 120.372 120.400 0.037 0.000 2.149 89 D HA -0.121 4.519 4.640 0.000 0.000 0.201 89 D C 1.286 177.618 176.300 0.053 0.000 0.972 89 D CA 1.248 55.271 54.000 0.038 0.000 0.835 89 D CB -0.261 40.557 40.800 0.029 0.000 0.966 89 D HN 0.337 nan 8.370 nan 0.000 0.476 90 D N 0.486 120.922 120.400 0.060 0.000 2.117 90 D HA -0.115 4.525 4.640 0.000 0.000 0.197 90 D C 2.092 178.484 176.300 0.152 0.000 0.987 90 D CA 1.384 55.436 54.000 0.087 0.000 0.829 90 D CB 0.047 40.886 40.800 0.065 0.000 0.961 90 D HN 0.157 nan 8.370 nan 0.000 0.460 91 S N -0.622 115.156 115.700 0.130 0.000 2.501 91 S HA 0.229 4.699 4.470 0.000 0.000 0.220 91 S C 2.107 176.812 174.600 0.175 0.000 0.997 91 S CA 0.602 58.911 58.200 0.182 0.000 0.919 91 S CB 0.130 63.387 63.200 0.095 0.000 0.778 91 S HN 0.240 nan 8.310 nan 0.000 0.523 92 A N 3.793 126.675 122.820 0.104 0.000 1.884 92 A HA -0.045 4.275 4.320 0.000 0.000 0.219 92 A C 0.397 178.014 177.584 0.055 0.000 1.197 92 A CA 1.893 53.973 52.037 0.072 0.000 0.637 92 A CB -1.906 17.122 19.000 0.046 0.000 0.827 92 A HN 0.611 nan 8.150 nan 0.000 0.450 93 P HA -0.151 nan 4.420 nan 0.000 0.222 93 P C 0.885 178.128 177.300 -0.096 0.000 1.147 93 P CA 1.352 64.404 63.100 -0.081 0.000 0.790 93 P CB -0.361 31.233 31.700 -0.176 0.000 0.780 94 H N 0.516 119.644 119.070 0.097 0.000 2.372 94 H HA 0.022 4.578 4.556 0.000 0.000 0.301 94 H C 1.955 177.386 175.328 0.172 0.000 1.065 94 H CA 1.134 57.260 56.048 0.130 0.000 1.364 94 H CB -0.309 29.509 29.762 0.092 0.000 1.406 94 H HN 0.294 nan 8.280 nan 0.000 0.521 95 E N 0.119 120.462 120.200 0.238 0.000 2.077 95 E HA -0.115 4.235 4.350 0.000 0.000 0.193 95 E C 2.078 178.809 176.600 0.219 0.000 0.989 95 E CA 1.573 58.093 56.400 0.201 0.000 0.800 95 E CB 0.052 29.832 29.700 0.132 0.000 0.746 95 E HN 0.301 nan 8.360 nan 0.000 0.452 96 T N 0.591 115.240 114.554 0.158 0.000 2.777 96 T HA -0.099 4.251 4.350 0.000 0.000 0.266 96 T C 1.980 176.771 174.700 0.153 0.000 1.040 96 T CA 1.092 63.267 62.100 0.125 0.000 1.141 96 T CB -0.193 68.719 68.868 0.074 0.000 0.868 96 T HN 0.245 nan 8.240 nan 0.000 0.444 97 A N 0.810 123.746 122.820 0.193 0.000 1.933 97 A HA -0.046 4.274 4.320 0.000 0.000 0.218 97 A C 2.000 179.797 177.584 0.355 0.000 1.175 97 A CA 1.336 53.537 52.037 0.273 0.000 0.628 97 A CB -0.899 18.271 19.000 0.283 0.000 0.814 97 A HN 0.492 nan 8.150 nan 0.000 0.444 98 F N 0.567 120.643 119.950 0.209 0.000 2.128 98 F HA -0.071 4.456 4.527 0.000 0.000 0.295 98 F C 2.231 178.018 175.800 -0.020 0.000 1.100 98 F CA 2.025 60.048 58.000 0.038 0.000 1.260 98 F CB -0.146 38.898 39.000 0.073 0.000 1.009 98 F HN 0.203 nan 8.300 nan 0.000 0.476 99 K N 0.522 121.007 120.400 0.142 0.000 2.063 99 K HA -0.278 4.042 4.320 0.000 0.000 0.208 99 K C 2.470 179.049 176.600 -0.036 0.000 1.048 99 K CA 1.729 58.046 56.287 0.049 0.000 0.928 99 K CB -0.375 32.188 32.500 0.106 0.000 0.713 99 K HN 0.261 nan 8.250 nan 0.000 0.442 100 R N 0.628 121.125 120.500 -0.004 0.000 2.073 100 R HA -0.169 4.171 4.340 0.000 0.000 0.234 100 R C 2.524 178.777 176.300 -0.079 0.000 1.134 100 R CA 1.526 57.621 56.100 -0.008 0.000 0.952 100 R CB -0.401 29.924 30.300 0.042 0.000 0.850 100 R HN 0.273 nan 8.270 nan 0.000 0.433 101 L N 0.859 121.973 121.223 -0.181 0.000 1.989 101 L HA -0.170 4.170 4.340 0.000 0.000 0.211 101 L C 2.078 178.736 176.870 -0.353 0.000 1.071 101 L CA 1.681 56.326 54.840 -0.325 0.000 0.749 101 L CB -0.628 41.014 42.059 -0.696 0.000 0.890 101 L HN 0.276 nan 8.230 nan 0.000 0.431 102 L N -0.976 119.983 121.223 -0.440 0.000 2.217 102 L HA -0.064 4.276 4.340 0.000 0.000 0.211 102 L C 2.188 178.998 176.870 -0.101 0.000 1.107 102 L CA 2.112 56.736 54.840 -0.360 0.000 0.783 102 L CB -0.622 41.200 42.059 -0.395 0.000 0.919 102 L HN 0.712 nan 8.230 nan 0.000 0.442 103 T N -5.760 108.790 114.554 -0.005 0.000 2.958 103 T HA 0.334 4.684 4.350 0.000 0.000 0.256 103 T C 0.869 175.642 174.700 0.122 0.000 0.983 103 T CA 0.345 62.545 62.100 0.166 0.000 0.924 103 T CB -0.996 67.935 68.868 0.106 0.000 1.136 103 T HN 0.272 nan 8.240 nan 0.000 0.506 118 I N 3.304 123.863 120.570 -0.018 0.000 2.151 118 I HA -0.187 3.983 4.170 0.000 0.000 0.243 118 I C 2.523 178.630 176.117 -0.017 0.000 1.080 118 I CA 1.798 63.076 61.300 -0.036 0.000 1.339 118 I CB -0.365 37.606 38.000 -0.048 0.000 1.039 118 I HN 0.506 nan 8.210 nan 0.000 0.409 119 N N 0.641 119.341 118.700 0.000 0.000 2.188 119 N HA -0.190 4.550 4.740 0.000 0.000 0.184 119 N C 1.390 176.921 175.510 0.036 0.000 1.018 119 N CA 1.601 54.663 53.050 0.020 0.000 0.858 119 N CB -0.058 38.441 38.487 0.019 0.000 0.989 119 N HN 0.276 nan 8.380 nan 0.000 0.426 120 D N 0.587 121.003 120.400 0.026 0.000 2.149 120 D HA 0.008 4.648 4.640 0.000 0.000 0.201 120 D C 1.866 178.188 176.300 0.036 0.000 0.972 120 D CA 0.935 54.955 54.000 0.033 0.000 0.835 120 D CB -0.417 40.397 40.800 0.023 0.000 0.966 120 D HN 0.317 nan 8.370 nan 0.000 0.476 121 A N 1.058 123.889 122.820 0.019 0.000 1.917 121 A HA -0.140 4.180 4.320 0.000 0.000 0.219 121 A C 2.287 179.895 177.584 0.040 0.000 1.182 121 A CA 2.470 54.515 52.037 0.014 0.000 0.633 121 A CB -0.793 18.190 19.000 -0.027 0.000 0.819 121 A HN 0.247 nan 8.150 nan 0.000 0.448 122 A N -1.140 121.704 122.820 0.040 0.000 1.873 122 A HA -0.052 4.268 4.320 0.000 0.000 0.215 122 A C 2.319 179.982 177.584 0.130 0.000 1.186 122 A CA 2.260 54.346 52.037 0.082 0.000 0.616 122 A CB -1.375 17.670 19.000 0.076 0.000 0.823 122 A HN 0.441 nan 8.150 nan 0.000 0.442 123 T N -0.001 114.632 114.554 0.131 0.000 2.665 123 T HA -0.207 4.143 4.350 0.000 0.000 0.268 123 T C 2.064 176.806 174.700 0.070 0.000 1.035 123 T CA 1.783 63.977 62.100 0.158 0.000 1.151 123 T CB -0.299 68.653 68.868 0.140 0.000 0.862 123 T HN 0.503 nan 8.240 nan 0.000 0.438 124 R N -0.394 120.143 120.500 0.063 0.000 2.080 124 R HA -0.106 4.234 4.340 0.000 0.000 0.236 124 R C 2.375 178.689 176.300 0.024 0.000 1.137 124 R CA 1.756 57.879 56.100 0.037 0.000 0.943 124 R CB -0.618 29.710 30.300 0.046 0.000 0.846 124 R HN 0.470 nan 8.270 nan 0.000 0.431 125 Y N 1.158 121.428 120.300 -0.050 0.000 2.097 125 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 125 Y C 2.289 178.133 175.900 -0.094 0.000 1.152 125 Y CA 1.677 59.749 58.100 -0.048 0.000 1.136 125 Y CB -0.079 38.363 38.460 -0.030 0.000 0.975 125 Y HN -0.063 nan 8.280 nan 0.000 0.498 126 M N -0.543 118.969 119.600 -0.147 0.000 2.117 126 M HA -0.185 4.295 4.480 0.000 0.000 0.262 126 M C 2.067 178.032 176.300 -0.557 0.000 1.065 126 M CA 2.061 57.089 55.300 -0.453 0.000 1.114 126 M CB -1.539 30.555 32.600 -0.843 0.000 1.361 126 M HN 0.262 nan 8.290 nan 0.000 0.408 127 T N 0.665 114.960 114.554 -0.431 0.000 2.746 127 T HA -0.136 4.214 4.350 0.000 0.000 0.267 127 T C 1.375 175.956 174.700 -0.198 0.000 1.039 127 T CA 1.525 63.477 62.100 -0.247 0.000 1.142 127 T CB -0.265 68.565 68.868 -0.064 0.000 0.866 127 T HN 0.270 nan 8.240 nan 0.000 0.444 128 D N 0.632 120.914 120.400 -0.196 0.000 2.178 128 D HA -0.045 4.595 4.640 0.000 0.000 0.202 128 D C 2.345 178.511 176.300 -0.224 0.000 0.974 128 D CA 0.713 54.612 54.000 -0.169 0.000 0.841 128 D CB -0.122 40.601 40.800 -0.129 0.000 0.953 128 D HN 0.286 nan 8.370 nan 0.000 0.478 129 E N -0.146 119.843 120.200 -0.351 0.000 2.046 129 E HA -0.112 4.238 4.350 0.000 0.000 0.190 129 E C 2.164 178.404 176.600 -0.600 0.000 0.982 129 E CA 0.556 56.738 56.400 -0.364 0.000 0.800 129 E CB -0.593 28.844 29.700 -0.439 0.000 0.756 129 E HN 0.463 nan 8.360 nan 0.000 0.449 130 Y N 1.113 120.816 120.300 -0.996 0.000 2.274 130 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 130 Y C 2.661 178.184 175.900 -0.629 0.000 1.145 130 Y CA 1.470 58.775 58.100 -1.325 0.000 1.203 130 Y CB -0.033 37.955 38.460 -0.787 0.000 0.984 130 Y HN -0.023 nan 8.280 nan 0.000 0.533 131 R N 0.308 120.687 120.500 -0.201 0.000 2.127 131 R HA -0.219 4.121 4.340 0.000 0.000 0.238 131 R C 1.704 177.965 176.300 -0.066 0.000 1.134 131 R CA 1.892 57.935 56.100 -0.095 0.000 0.975 131 R CB -0.099 30.157 30.300 -0.072 0.000 0.865 131 R HN 0.455 nan 8.270 nan 0.000 0.447 132 Q N -1.110 118.644 119.800 -0.076 0.000 2.408 132 Q HA -0.003 4.337 4.340 0.000 0.000 0.205 132 Q C 1.397 177.475 176.000 0.130 0.000 0.919 132 Q CA -0.027 55.792 55.803 0.027 0.000 0.932 132 Q CB 0.216 28.976 28.738 0.035 0.000 1.058 132 Q HN 0.200 nan 8.270 nan 0.000 0.517 133 F N 1.498 121.350 119.950 -0.164 0.000 2.063 133 F HA -0.210 4.317 4.527 0.000 0.000 0.298 133 F C -0.555 175.072 175.800 -0.288 0.000 1.105 133 F CA 1.164 58.984 58.000 -0.300 0.000 1.215 133 F CB -2.037 36.453 39.000 -0.850 0.000 0.972 133 F HN 0.135 nan 8.300 nan 0.000 0.483 134 P HA -0.075 nan 4.420 nan 0.000 0.220 134 P C 1.364 178.828 177.300 0.272 0.000 1.148 134 P CA 2.199 65.401 63.100 0.171 0.000 0.803 134 P CB -0.344 31.358 31.700 0.003 0.000 0.782 135 T N -4.801 109.872 114.554 0.198 0.000 3.086 135 T HA 0.169 4.519 4.350 0.000 0.000 0.250 135 T C 0.902 175.660 174.700 0.097 0.000 1.074 135 T CA -0.300 61.922 62.100 0.203 0.000 0.988 135 T CB -0.288 68.678 68.868 0.164 0.000 0.988 135 T HN -0.164 nan 8.240 nan 0.000 0.530 136 R N 3.191 123.706 120.500 0.026 0.000 2.489 136 R HA 0.221 4.561 4.340 0.000 0.000 0.287 136 R C 0.156 176.398 176.300 -0.096 0.000 1.053 136 R CA -0.380 55.704 56.100 -0.026 0.000 1.036 136 R CB -0.264 29.987 30.300 -0.081 0.000 0.966 136 R HN 0.302 nan 8.270 nan 0.000 0.432 137 N N 0.890 119.566 118.700 -0.040 0.000 2.294 137 N HA -0.078 4.662 4.740 0.000 0.000 0.263 137 N C 1.173 176.597 175.510 -0.143 0.000 1.281 137 N CA 1.965 54.980 53.050 -0.059 0.000 0.846 137 N CB 0.299 38.776 38.487 -0.018 0.000 1.061 137 N HN 0.737 nan 8.380 nan 0.000 0.478 138 G N 1.745 110.451 108.800 -0.156 0.000 2.313 138 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 138 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 138 G C 1.030 175.746 174.900 -0.306 0.000 1.023 138 G CA 0.576 45.564 45.100 -0.188 0.000 0.626 138 G HN 0.917 nan 8.290 nan 0.000 0.503 139 A N 0.394 122.899 122.820 -0.525 0.000 1.858 139 A HA 0.015 4.335 4.320 0.000 0.000 0.216 139 A C 2.178 179.675 177.584 -0.144 0.000 1.190 139 A CA 2.421 54.099 52.037 -0.598 0.000 0.617 139 A CB -0.570 18.076 19.000 -0.590 0.000 0.827 139 A HN 0.592 nan 8.150 nan 0.000 0.443 140 Q N -0.949 118.776 119.800 -0.126 0.000 2.079 140 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 140 Q C 2.402 178.335 176.000 -0.111 0.000 0.974 140 Q CA 1.260 56.945 55.803 -0.197 0.000 0.840 140 Q CB -0.157 28.397 28.738 -0.307 0.000 0.898 140 Q HN 0.587 nan 8.270 nan 0.000 0.430 141 R N 0.155 120.612 120.500 -0.073 0.000 2.091 141 R HA -0.156 4.184 4.340 0.000 0.000 0.238 141 R C 2.274 178.566 176.300 -0.013 0.000 1.136 141 R CA 1.250 57.339 56.100 -0.018 0.000 0.959 141 R CB -0.395 29.887 30.300 -0.030 0.000 0.856 141 R HN 0.214 nan 8.270 nan 0.000 0.437 142 A N 1.171 123.979 122.820 -0.019 0.000 1.877 142 A HA -0.170 4.150 4.320 0.000 0.000 0.216 142 A C 2.085 179.683 177.584 0.022 0.000 1.186 142 A CA 1.103 53.151 52.037 0.019 0.000 0.620 142 A CB -0.498 18.560 19.000 0.098 0.000 0.822 142 A HN 0.230 nan 8.150 nan 0.000 0.443 143 L N -0.595 120.643 121.223 0.025 0.000 2.017 143 L HA -0.191 4.149 4.340 0.000 0.000 0.208 143 L C 2.355 179.236 176.870 0.017 0.000 1.073 143 L CA 2.731 57.573 54.840 0.003 0.000 0.745 143 L CB -0.941 41.095 42.059 -0.038 0.000 0.894 143 L HN 0.659 nan 8.230 nan 0.000 0.432 144 H N -1.320 117.681 119.070 -0.114 0.000 2.319 144 H HA -0.249 4.307 4.556 0.000 0.000 0.299 144 H C 2.336 177.604 175.328 -0.100 0.000 1.092 144 H CA 1.368 57.348 56.048 -0.113 0.000 1.302 144 H CB 0.263 29.953 29.762 -0.120 0.000 1.373 144 H HN 0.160 nan 8.280 nan 0.000 0.497 145 R N 0.798 121.234 120.500 -0.107 0.000 2.073 145 R HA -0.101 4.239 4.340 0.000 0.000 0.234 145 R C 2.417 178.621 176.300 -0.159 0.000 1.134 145 R CA 1.659 57.628 56.100 -0.218 0.000 0.952 145 R CB -0.959 29.209 30.300 -0.220 0.000 0.850 145 R HN 0.241 nan 8.270 nan 0.000 0.433 146 V N -0.147 119.716 119.914 -0.085 0.000 2.255 146 V HA -0.249 3.871 4.120 0.000 0.000 0.247 146 V C 2.411 178.482 176.094 -0.038 0.000 1.051 146 V CA 1.945 64.215 62.300 -0.050 0.000 1.018 146 V CB -0.539 31.275 31.823 -0.014 0.000 0.641 146 V HN 0.183 nan 8.190 nan 0.000 0.445 147 V N 0.938 120.840 119.914 -0.021 0.000 2.282 147 V HA -0.308 3.812 4.120 0.000 0.000 0.249 147 V C 2.815 178.902 176.094 -0.011 0.000 1.057 147 V CA 2.778 65.074 62.300 -0.008 0.000 1.032 147 V CB -1.258 30.572 31.823 0.011 0.000 0.645 147 V HN 0.863 nan 8.190 nan 0.000 0.447 148 T N -1.672 112.869 114.554 -0.023 0.000 2.821 148 T HA -0.121 4.229 4.350 0.000 0.000 0.267 148 T C 1.861 176.526 174.700 -0.057 0.000 1.046 148 T CA 1.437 63.511 62.100 -0.044 0.000 1.139 148 T CB -0.451 68.353 68.868 -0.107 0.000 0.871 148 T HN 0.365 nan 8.240 nan 0.000 0.454 149 L N 0.187 121.364 121.223 -0.077 0.000 2.056 149 L HA 0.063 4.403 4.340 0.000 0.000 0.207 149 L C 2.799 179.658 176.870 -0.018 0.000 1.078 149 L CA 1.078 55.885 54.840 -0.055 0.000 0.749 149 L CB -0.582 41.436 42.059 -0.069 0.000 0.901 149 L HN 0.240 nan 8.230 nan 0.000 0.433 150 L N -0.444 120.769 121.223 -0.015 0.000 2.046 150 L HA -0.203 4.137 4.340 0.000 0.000 0.208 150 L C 2.870 179.735 176.870 -0.008 0.000 1.077 150 L CA 1.220 56.056 54.840 -0.007 0.000 0.747 150 L CB -0.755 41.297 42.059 -0.012 0.000 0.896 150 L HN 0.241 nan 8.230 nan 0.000 0.432 151 A N -0.025 122.788 122.820 -0.011 0.000 1.972 151 A HA -0.137 4.183 4.320 0.000 0.000 0.219 151 A C 2.346 179.927 177.584 -0.006 0.000 1.169 151 A CA 1.672 53.704 52.037 -0.008 0.000 0.635 151 A CB -0.609 18.387 19.000 -0.007 0.000 0.810 151 A HN 0.409 nan 8.150 nan 0.000 0.446 152 A N -1.742 121.073 122.820 -0.008 0.000 2.238 152 A HA 0.404 4.724 4.320 0.000 0.000 0.208 152 A C 1.776 179.363 177.584 0.005 0.000 1.177 152 A CA 1.171 53.205 52.037 -0.004 0.000 0.804 152 A CB -1.010 17.985 19.000 -0.009 0.000 0.823 152 A HN 1.901 nan 8.150 nan 0.000 0.482 153 G N -0.478 108.326 108.800 0.007 0.000 2.160 153 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 153 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 153 G C 0.160 175.077 174.900 0.028 0.000 1.008 153 G CA 0.258 45.367 45.100 0.015 0.000 0.724 153 G HN 0.636 nan 8.290 nan 0.000 0.514 154 R N 0.690 121.208 120.500 0.030 0.000 2.216 154 R HA 0.383 4.723 4.340 0.000 0.000 0.332 154 R C -2.546 173.797 176.300 0.072 0.000 1.056 154 R CA -1.708 54.421 56.100 0.048 0.000 0.901 154 R CB 0.818 31.145 30.300 0.044 0.000 1.039 154 R HN 0.101 nan 8.270 nan 0.000 0.456 155 P HA 0.021 nan 4.420 nan 0.000 0.271 155 P C -0.832 176.579 177.300 0.186 0.000 1.233 155 P CA -0.028 63.171 63.100 0.165 0.000 0.764 155 P CB 0.804 32.628 31.700 0.206 0.000 0.825 156 V N 5.095 125.138 119.914 0.214 0.000 2.540 156 V HA 0.323 4.443 4.120 0.000 0.000 0.302 156 V C -0.156 176.104 176.094 0.277 0.000 1.035 156 V CA -0.820 61.595 62.300 0.192 0.000 0.873 156 V CB 1.898 33.790 31.823 0.116 0.000 0.992 156 V HN 0.319 nan 8.190 nan 0.000 0.428 157 L N 4.765 126.131 121.223 0.238 0.000 2.265 157 L HA 0.640 4.980 4.340 0.000 0.000 0.289 157 L C 0.225 177.220 176.870 0.208 0.000 1.033 157 L CA 0.660 55.659 54.840 0.264 0.000 0.814 157 L CB 1.299 43.482 42.059 0.207 0.000 1.203 157 L HN 0.757 nan 8.230 nan 0.000 0.423 158 T N 4.946 119.608 114.554 0.179 0.000 2.795 158 T HA 0.639 4.989 4.350 0.000 0.000 0.282 158 T C -0.839 173.942 174.700 0.136 0.000 0.980 158 T CA -0.163 61.999 62.100 0.103 0.000 1.012 158 T CB 0.596 69.505 68.868 0.069 0.000 0.936 158 T HN 0.847 nan 8.240 nan 0.000 0.457 159 H N -0.697 118.389 119.070 0.026 0.000 3.017 159 H HA 0.736 5.293 4.556 0.000 0.000 0.346 159 H C -0.117 175.195 175.328 -0.027 0.000 1.286 159 H CA -1.027 55.009 56.048 -0.020 0.000 1.120 159 H CB 0.303 30.037 29.762 -0.046 0.000 1.860 159 H HN 0.732 nan 8.280 nan 0.000 0.542 160 C N 0.048 119.403 119.300 0.091 0.000 3.590 160 C HA 0.560 5.020 4.460 0.000 0.000 0.095 160 C C 1.343 176.474 174.990 0.235 0.000 2.497 160 C CA 0.238 59.295 59.018 0.066 0.000 1.680 160 C CB -0.521 27.194 27.740 -0.041 0.000 2.950 160 C HN 0.763 nan 8.230 nan 0.000 0.418 161 F N 2.115 122.085 119.950 0.033 0.000 2.287 161 F HA 0.536 5.063 4.527 -0.000 0.000 0.276 161 F C 2.312 178.102 175.800 -0.016 0.000 1.047 161 F CA 1.678 59.706 58.000 0.047 0.000 1.194 161 F CB -0.738 38.319 39.000 0.094 0.000 1.118 161 F HN 0.500 nan 8.300 nan 0.000 0.556 162 A N -0.110 122.603 122.820 -0.179 0.000 2.123 162 A HA 0.323 4.643 4.320 0.000 0.000 0.214 162 A C 1.809 179.265 177.584 -0.214 0.000 1.152 162 A CA 0.839 52.755 52.037 -0.203 0.000 0.728 162 A CB -1.509 17.567 19.000 0.127 0.000 0.814 162 A HN 1.243 nan 8.150 nan 0.000 0.464 163 G N 0.089 108.806 108.800 -0.139 0.000 2.179 163 G HA2 -0.354 3.606 3.960 0.000 0.000 0.257 163 G HA3 -0.354 3.606 3.960 0.000 0.000 0.257 163 G C 0.828 175.728 174.900 0.000 0.000 1.010 163 G CA 1.192 46.239 45.100 -0.089 0.000 0.736 163 G HN 0.896 nan 8.290 nan 0.000 0.513 164 K N -2.063 118.374 120.400 0.062 0.000 2.403 164 K HA 0.218 4.538 4.320 0.000 0.000 0.199 164 K C 1.092 177.861 176.600 0.281 0.000 1.199 164 K CA 0.635 56.999 56.287 0.127 0.000 0.924 164 K CB 0.337 32.904 32.500 0.111 0.000 1.137 164 K HN 0.161 nan 8.250 nan 0.000 0.510 165 D N 1.290 121.846 120.400 0.260 0.000 2.735 165 D HA 0.082 4.722 4.640 0.000 0.000 0.267 165 D C 2.065 178.395 176.300 0.050 0.000 1.081 165 D CA 0.441 54.647 54.000 0.344 0.000 0.980 165 D CB 0.076 41.075 40.800 0.331 0.000 1.129 165 D HN 0.070 nan 8.370 nan 0.000 0.459 166 R N 0.752 121.050 120.500 -0.336 0.000 2.070 166 R HA -0.030 4.310 4.340 0.000 0.000 0.233 166 R C 2.405 178.536 176.300 -0.282 0.000 1.137 166 R CA 1.523 57.124 56.100 -0.830 0.000 0.945 166 R CB -0.580 29.007 30.300 -1.189 0.000 0.845 166 R HN 0.086 nan 8.270 nan 0.000 0.430 167 T N 0.156 114.643 114.554 -0.112 0.000 2.684 167 T HA -0.156 4.194 4.350 0.000 0.000 0.267 167 T C 1.923 176.695 174.700 0.121 0.000 1.036 167 T CA 1.571 63.682 62.100 0.017 0.000 1.148 167 T CB -0.669 68.215 68.868 0.026 0.000 0.863 167 T HN 0.573 nan 8.240 nan 0.000 0.436 168 G N 0.789 109.722 108.800 0.222 0.000 2.446 168 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 168 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 168 G C 1.354 176.466 174.900 0.354 0.000 1.168 168 G CA 0.803 46.147 45.100 0.407 0.000 0.771 168 G HN 0.469 nan 8.290 nan 0.000 0.551 169 F N 1.353 121.417 119.950 0.190 0.000 2.069 169 F HA -0.131 4.396 4.527 0.000 0.000 0.298 169 F C 2.748 178.628 175.800 0.134 0.000 1.113 169 F CA 1.752 59.859 58.000 0.178 0.000 1.214 169 F CB -0.566 38.547 39.000 0.189 0.000 0.978 169 F HN 0.014 nan 8.300 nan 0.000 0.474 170 V N -0.225 119.743 119.914 0.091 0.000 2.295 170 V HA -0.305 3.815 4.120 0.000 0.000 0.246 170 V C 2.445 178.511 176.094 -0.048 0.000 1.049 170 V CA 1.737 64.023 62.300 -0.024 0.000 1.024 170 V CB -0.869 31.012 31.823 0.096 0.000 0.648 170 V HN 0.305 nan 8.190 nan 0.000 0.447 171 V N 0.288 120.212 119.914 0.017 0.000 2.343 171 V HA -0.271 3.849 4.120 0.000 0.000 0.247 171 V C 2.702 178.789 176.094 -0.012 0.000 1.051 171 V CA 2.083 64.391 62.300 0.013 0.000 1.036 171 V CB -1.152 30.701 31.823 0.050 0.000 0.654 171 V HN 0.568 nan 8.190 nan 0.000 0.451 172 A N -0.280 122.535 122.820 -0.008 0.000 1.933 172 A HA -0.137 4.184 4.320 0.000 0.000 0.218 172 A C 2.195 179.728 177.584 -0.086 0.000 1.175 172 A CA 1.720 53.736 52.037 -0.035 0.000 0.628 172 A CB -0.489 18.485 19.000 -0.043 0.000 0.814 172 A HN 0.519 nan 8.150 nan 0.000 0.444 173 L N -0.766 120.359 121.223 -0.165 0.000 2.093 173 L HA -0.122 4.218 4.340 0.000 0.000 0.208 173 L C 2.494 179.306 176.870 -0.097 0.000 1.085 173 L CA 0.792 55.531 54.840 -0.168 0.000 0.755 173 L CB -0.686 41.203 42.059 -0.285 0.000 0.904 173 L HN 0.223 nan 8.230 nan 0.000 0.435 174 V N 0.529 120.393 119.914 -0.082 0.000 2.287 174 V HA -0.301 3.819 4.120 0.000 0.000 0.248 174 V C 2.449 178.516 176.094 -0.044 0.000 1.053 174 V CA 1.795 64.063 62.300 -0.053 0.000 1.027 174 V CB -0.332 31.466 31.823 -0.041 0.000 0.646 174 V HN 0.349 nan 8.190 nan 0.000 0.447 175 L N -0.445 120.754 121.223 -0.041 0.000 2.056 175 L HA -0.184 4.156 4.340 0.000 0.000 0.207 175 L C 2.559 179.410 176.870 -0.031 0.000 1.078 175 L CA 1.932 56.753 54.840 -0.033 0.000 0.749 175 L CB -0.608 41.436 42.059 -0.025 0.000 0.901 175 L HN 0.424 nan 8.230 nan 0.000 0.433 176 E N 0.524 120.703 120.200 -0.035 0.000 2.106 176 E HA -0.207 4.143 4.350 0.000 0.000 0.192 176 E C 2.239 178.824 176.600 -0.026 0.000 0.984 176 E CA 1.007 57.389 56.400 -0.029 0.000 0.806 176 E CB 0.059 29.739 29.700 -0.033 0.000 0.750 176 E HN 0.439 nan 8.360 nan 0.000 0.458 177 A N 0.798 123.599 122.820 -0.031 0.000 1.940 177 A HA -0.156 4.164 4.320 0.000 0.000 0.219 177 A C 2.300 179.870 177.584 -0.023 0.000 1.176 177 A CA 1.663 53.684 52.037 -0.027 0.000 0.631 177 A CB -0.710 18.271 19.000 -0.033 0.000 0.814 177 A HN 0.334 nan 8.150 nan 0.000 0.446 178 V N -3.824 116.075 119.914 -0.025 0.000 3.573 178 V HA 0.498 4.618 4.120 0.000 0.000 0.270 178 V C 1.278 177.361 176.094 -0.019 0.000 1.221 178 V CA 0.929 63.216 62.300 -0.022 0.000 1.163 178 V CB -0.737 31.071 31.823 -0.025 0.000 0.847 178 V HN 1.559 nan 8.190 nan 0.000 0.468 179 G N -0.098 108.691 108.800 -0.018 0.000 2.138 179 G HA2 -0.165 3.795 3.960 0.000 0.000 0.193 179 G HA3 -0.165 3.795 3.960 0.000 0.000 0.193 179 G C -0.410 174.482 174.900 -0.014 0.000 0.998 179 G CA -0.008 45.083 45.100 -0.015 0.000 0.668 179 G HN 0.446 nan 8.290 nan 0.000 0.516 180 L N 1.576 122.788 121.223 -0.017 0.000 2.417 180 L HA 0.479 4.819 4.340 0.000 0.000 0.268 180 L C 0.615 177.478 176.870 -0.012 0.000 1.158 180 L CA -0.326 54.504 54.840 -0.015 0.000 0.819 180 L CB 0.572 42.620 42.059 -0.018 0.000 1.112 180 L HN 0.111 nan 8.230 nan 0.000 0.458 181 D N 1.192 121.586 120.400 -0.010 0.000 2.344 181 D HA 0.101 4.741 4.640 0.000 0.000 0.244 181 D C 1.131 177.427 176.300 -0.006 0.000 1.134 181 D CA -0.371 53.625 54.000 -0.008 0.000 0.930 181 D CB 0.802 41.598 40.800 -0.006 0.000 1.175 181 D HN 0.249 nan 8.370 nan 0.000 0.437 182 R N 1.071 121.568 120.500 -0.006 0.000 2.103 182 R HA -0.154 4.186 4.340 0.000 0.000 0.242 182 R C 1.541 177.843 176.300 0.003 0.000 1.142 182 R CA 1.511 57.609 56.100 -0.005 0.000 0.960 182 R CB -0.503 29.794 30.300 -0.006 0.000 0.858 182 R HN 0.622 nan 8.270 nan 0.000 0.439 183 D N -0.395 120.007 120.400 0.003 0.000 2.092 183 D HA -0.144 4.496 4.640 0.000 0.000 0.193 183 D C 1.798 178.106 176.300 0.013 0.000 0.994 183 D CA 1.515 55.520 54.000 0.008 0.000 0.828 183 D CB -0.878 39.924 40.800 0.003 0.000 0.963 183 D HN 0.155 nan 8.370 nan 0.000 0.450 184 V N 0.438 120.357 119.914 0.007 0.000 2.427 184 V HA -0.131 3.990 4.120 0.000 0.000 0.248 184 V C 2.624 178.729 176.094 0.019 0.000 1.051 184 V CA 0.920 63.224 62.300 0.008 0.000 1.048 184 V CB -0.426 31.396 31.823 -0.003 0.000 0.666 184 V HN 0.191 nan 8.190 nan 0.000 0.456 185 I N -0.453 120.127 120.570 0.017 0.000 2.127 185 I HA -0.213 3.957 4.170 0.000 0.000 0.241 185 I C 2.415 178.576 176.117 0.072 0.000 1.075 185 I CA 1.854 63.171 61.300 0.028 0.000 1.334 185 I CB -0.497 37.505 38.000 0.003 0.000 1.040 185 I HN 0.188 nan 8.210 nan 0.000 0.405 186 V N 1.005 120.958 119.914 0.066 0.000 2.343 186 V HA -0.292 3.829 4.120 0.000 0.000 0.247 186 V C 2.703 178.885 176.094 0.147 0.000 1.051 186 V CA 1.910 64.283 62.300 0.123 0.000 1.036 186 V CB -1.083 30.785 31.823 0.075 0.000 0.654 186 V HN 0.501 nan 8.190 nan 0.000 0.451 187 A N 0.454 123.322 122.820 0.079 0.000 1.865 187 A HA -0.340 3.980 4.320 0.000 0.000 0.217 187 A C 2.071 179.690 177.584 0.057 0.000 1.191 187 A CA 2.395 54.464 52.037 0.054 0.000 0.623 187 A CB -0.846 18.170 19.000 0.026 0.000 0.826 187 A HN 0.624 nan 8.150 nan 0.000 0.444 188 D N -2.161 118.276 120.400 0.062 0.000 2.123 188 D HA -0.239 4.401 4.640 0.000 0.000 0.196 188 D C 1.765 178.130 176.300 0.109 0.000 0.992 188 D CA 1.691 55.725 54.000 0.057 0.000 0.833 188 D CB -0.298 40.524 40.800 0.038 0.000 0.954 188 D HN 0.507 nan 8.370 nan 0.000 0.455 189 Y N 0.898 121.215 120.300 0.029 0.000 2.097 189 Y HA -0.137 4.413 4.550 0.000 0.000 0.282 189 Y C 1.870 177.804 175.900 0.057 0.000 1.152 189 Y CA 1.612 59.748 58.100 0.060 0.000 1.136 189 Y CB -0.445 38.062 38.460 0.078 0.000 0.975 189 Y HN 0.058 nan 8.280 nan 0.000 0.498 190 L N -0.015 121.187 121.223 -0.034 0.000 2.362 190 L HA -0.140 4.200 4.340 0.000 0.000 0.219 190 L C 2.404 179.212 176.870 -0.103 0.000 1.134 190 L CA 0.845 55.596 54.840 -0.148 0.000 0.807 190 L CB -0.479 41.565 42.059 -0.026 0.000 0.927 190 L HN 0.187 nan 8.230 nan 0.000 0.447 191 R N -0.482 119.988 120.500 -0.051 0.000 2.249 191 R HA -0.111 4.229 4.340 0.000 0.000 0.230 191 R C 2.322 178.604 176.300 -0.030 0.000 1.121 191 R CA 1.054 57.137 56.100 -0.028 0.000 0.997 191 R CB -0.224 30.069 30.300 -0.012 0.000 0.867 191 R HN 0.272 nan 8.270 nan 0.000 0.465 192 S N 1.028 116.689 115.700 -0.065 0.000 2.442 192 S HA -0.084 4.386 4.470 0.000 0.000 0.236 192 S C 1.355 175.949 174.600 -0.009 0.000 1.007 192 S CA 0.875 59.053 58.200 -0.035 0.000 0.965 192 S CB -0.187 62.971 63.200 -0.070 0.000 0.773 192 S HN 0.374 nan 8.310 nan 0.000 0.504 193 N N 1.844 120.518 118.700 -0.044 0.000 2.289 193 N HA -0.092 4.648 4.740 0.000 0.000 0.184 193 N C 0.863 176.380 175.510 0.010 0.000 1.016 193 N CA 0.931 53.970 53.050 -0.018 0.000 0.872 193 N CB -0.431 38.031 38.487 -0.040 0.000 0.973 193 N HN 0.365 nan 8.380 nan 0.000 0.433 194 D N -0.339 120.070 120.400 0.016 0.000 2.309 194 D HA -0.019 4.621 4.640 0.000 0.000 0.212 194 D C 0.998 177.331 176.300 0.054 0.000 0.968 194 D CA 0.727 54.745 54.000 0.030 0.000 0.882 194 D CB -0.068 40.751 40.800 0.031 0.000 0.918 194 D HN 0.078 nan 8.370 nan 0.000 0.503 195 S N -0.588 115.163 115.700 0.084 0.000 2.540 195 S HA 0.064 4.534 4.470 0.000 0.000 0.218 195 S C 2.038 176.693 174.600 0.093 0.000 0.977 195 S CA -0.276 58.011 58.200 0.144 0.000 0.918 195 S CB 0.702 64.077 63.200 0.291 0.000 0.806 195 S HN 0.040 nan 8.310 nan 0.000 0.496 196 V N 3.229 123.178 119.914 0.058 0.000 2.282 196 V HA -0.154 3.966 4.120 0.000 0.000 0.249 196 V C -0.654 175.433 176.094 -0.011 0.000 1.057 196 V CA 1.943 64.265 62.300 0.038 0.000 1.032 196 V CB -1.573 30.271 31.823 0.034 0.000 0.645 196 V HN 0.344 nan 8.190 nan 0.000 0.447 197 P HA -0.152 nan 4.420 nan 0.000 0.217 197 P C 1.739 178.962 177.300 -0.129 0.000 1.150 197 P CA 1.323 64.389 63.100 -0.058 0.000 0.832 197 P CB -0.068 31.608 31.700 -0.040 0.000 0.787 198 Q N -1.028 118.663 119.800 -0.181 0.000 2.119 198 Q HA -0.131 4.209 4.340 0.000 0.000 0.201 198 Q C 2.083 177.685 176.000 -0.664 0.000 0.972 198 Q CA 0.897 56.460 55.803 -0.399 0.000 0.847 198 Q CB -0.809 27.671 28.738 -0.431 0.000 0.903 198 Q HN 0.165 nan 8.270 nan 0.000 0.433 199 L N 1.112 122.044 121.223 -0.485 0.000 2.046 199 L HA -0.188 4.152 4.340 0.000 0.000 0.208 199 L C 2.376 179.150 176.870 -0.161 0.000 1.077 199 L CA 1.838 56.484 54.840 -0.323 0.000 0.747 199 L CB -0.431 41.669 42.059 0.070 0.000 0.896 199 L HN 0.025 nan 8.230 nan 0.000 0.432 200 R N -0.458 119.984 120.500 -0.097 0.000 2.091 200 R HA -0.163 4.177 4.340 0.000 0.000 0.238 200 R C 2.192 178.446 176.300 -0.078 0.000 1.136 200 R CA 1.593 57.667 56.100 -0.044 0.000 0.959 200 R CB -0.502 29.780 30.300 -0.031 0.000 0.856 200 R HN 0.516 nan 8.270 nan 0.000 0.437 201 A N 0.589 123.320 122.820 -0.149 0.000 1.877 201 A HA -0.202 4.118 4.320 0.000 0.000 0.216 201 A C 2.186 179.679 177.584 -0.152 0.000 1.186 201 A CA 1.728 53.676 52.037 -0.149 0.000 0.620 201 A CB -0.551 18.339 19.000 -0.184 0.000 0.822 201 A HN 0.330 nan 8.150 nan 0.000 0.443 202 R N -0.057 120.291 120.500 -0.252 0.000 2.092 202 R HA 0.035 4.375 4.340 0.000 0.000 0.231 202 R C 1.768 178.097 176.300 0.048 0.000 1.119 202 R CA 1.600 57.601 56.100 -0.166 0.000 0.970 202 R CB -0.669 29.367 30.300 -0.439 0.000 0.864 202 R HN 0.562 nan 8.270 nan 0.000 0.440 203 I N -0.140 120.486 120.570 0.093 0.000 2.252 203 I HA -0.239 3.931 4.170 0.000 0.000 0.245 203 I C 1.952 178.100 176.117 0.052 0.000 1.102 203 I CA 1.365 62.749 61.300 0.141 0.000 1.385 203 I CB -0.171 37.939 38.000 0.182 0.000 1.064 203 I HN 0.138 nan 8.210 nan 0.000 0.414 204 S N 0.285 115.992 115.700 0.011 0.000 2.383 204 S HA -0.222 4.248 4.470 0.000 0.000 0.229 204 S C 1.850 176.425 174.600 -0.042 0.000 1.030 204 S CA 1.422 59.611 58.200 -0.018 0.000 1.002 204 S CB -0.289 62.893 63.200 -0.029 0.000 0.829 204 S HN 0.465 nan 8.310 nan 0.000 0.467 205 E N 0.977 121.155 120.200 -0.036 0.000 2.051 205 E HA -0.085 4.265 4.350 0.000 0.000 0.192 205 E C 2.120 178.697 176.600 -0.038 0.000 0.991 205 E CA 1.192 57.568 56.400 -0.040 0.000 0.799 205 E CB -0.237 29.443 29.700 -0.033 0.000 0.748 205 E HN 0.475 nan 8.360 nan 0.000 0.449 206 M N 0.278 119.874 119.600 -0.006 0.000 2.108 206 M HA -0.179 4.301 4.480 0.000 0.000 0.261 206 M C 2.286 178.552 176.300 -0.056 0.000 1.066 206 M CA 1.346 56.637 55.300 -0.015 0.000 1.107 206 M CB -0.320 32.281 32.600 0.001 0.000 1.356 206 M HN 0.128 nan 8.290 nan 0.000 0.406 207 I N 0.128 120.656 120.570 -0.070 0.000 2.208 207 I HA -0.343 3.827 4.170 0.000 0.000 0.245 207 I C 2.427 178.317 176.117 -0.377 0.000 1.097 207 I CA 1.593 62.799 61.300 -0.156 0.000 1.363 207 I CB -0.423 37.518 38.000 -0.098 0.000 1.051 207 I HN 0.406 nan 8.210 nan 0.000 0.413 208 Q N 0.181 119.813 119.800 -0.280 0.000 2.170 208 Q HA -0.247 4.093 4.340 0.000 0.000 0.203 208 Q C 1.791 177.668 176.000 -0.205 0.000 0.976 208 Q CA 1.256 56.891 55.803 -0.281 0.000 0.858 208 Q CB -0.065 28.575 28.738 -0.164 0.000 0.907 208 Q HN 0.608 nan 8.270 nan 0.000 0.433 209 Q N -0.685 119.035 119.800 -0.133 0.000 2.403 209 Q HA 0.087 4.427 4.340 0.000 0.000 0.203 209 Q C 1.211 177.180 176.000 -0.052 0.000 0.932 209 Q CA 0.118 55.876 55.803 -0.075 0.000 0.945 209 Q CB 0.567 29.280 28.738 -0.041 0.000 1.045 209 Q HN 0.103 nan 8.270 nan 0.000 0.511 210 R N -0.274 120.181 120.500 -0.074 0.000 2.250 210 R HA 0.207 4.547 4.340 0.000 0.000 0.194 210 R C 0.212 176.604 176.300 0.155 0.000 0.927 210 R CA 0.453 56.575 56.100 0.037 0.000 1.052 210 R CB 0.630 30.983 30.300 0.088 0.000 1.055 210 R HN 0.218 nan 8.270 nan 0.000 0.537 211 F N -1.733 118.229 119.950 0.020 0.000 2.645 211 F HA 0.450 4.977 4.527 -0.000 0.000 0.310 211 F C -0.752 175.059 175.800 0.018 0.000 1.102 211 F CA -1.672 56.340 58.000 0.020 0.000 0.952 211 F CB 0.888 39.903 39.000 0.025 0.000 1.326 211 F HN -0.328 nan 8.300 nan 0.000 0.456 212 D N 2.108 122.651 120.400 0.238 0.000 2.429 212 D HA 0.069 4.709 4.640 0.000 0.000 0.253 212 D C 1.499 177.909 176.300 0.183 0.000 1.294 212 D CA 0.775 54.851 54.000 0.127 0.000 1.063 212 D CB 0.783 41.656 40.800 0.121 0.000 1.096 212 D HN 0.777 nan 8.370 nan 0.000 0.516 213 T N 0.106 114.643 114.554 -0.029 0.000 2.915 213 T HA -0.183 4.167 4.350 0.000 0.000 0.269 213 T C 1.542 176.290 174.700 0.079 0.000 1.071 213 T CA 0.944 63.051 62.100 0.011 0.000 1.132 213 T CB -0.087 68.667 68.868 -0.190 0.000 0.878 213 T HN 0.478 nan 8.240 nan 0.000 0.479 214 E N 0.947 121.172 120.200 0.042 0.000 2.160 214 E HA -0.068 4.283 4.350 0.000 0.000 0.195 214 E C 1.522 178.158 176.600 0.061 0.000 0.991 214 E CA 0.862 57.287 56.400 0.042 0.000 0.810 214 E CB -0.182 29.532 29.700 0.023 0.000 0.742 214 E HN 0.586 nan 8.360 nan 0.000 0.466 215 L N -0.322 120.951 121.223 0.084 0.000 2.653 215 L HA 0.282 4.622 4.340 0.000 0.000 0.231 215 L C 0.490 177.418 176.870 0.097 0.000 1.153 215 L CA 0.066 54.952 54.840 0.077 0.000 0.933 215 L CB 0.693 42.792 42.059 0.065 0.000 1.175 215 L HN 0.045 nan 8.230 nan 0.000 0.473 216 A N -0.531 122.380 122.820 0.151 0.000 3.339 216 A HA 0.356 4.676 4.320 0.000 0.000 0.219 216 A C -1.906 175.798 177.584 0.200 0.000 0.974 216 A CA -0.402 51.730 52.037 0.159 0.000 1.050 216 A CB -0.014 19.076 19.000 0.150 0.000 1.271 216 A HN -0.064 nan 8.150 nan 0.000 0.565 217 P HA -0.182 nan 4.420 nan 0.000 0.218 217 P C 0.895 178.267 177.300 0.121 0.000 1.148 217 P CA 1.529 64.702 63.100 0.122 0.000 0.822 217 P CB 0.305 32.049 31.700 0.074 0.000 0.784 218 E N 0.160 120.411 120.200 0.086 0.000 2.097 218 E HA -0.148 4.202 4.350 0.000 0.000 0.196 218 E C 2.103 178.772 176.600 0.115 0.000 1.000 218 E CA 1.216 57.658 56.400 0.070 0.000 0.804 218 E CB -1.629 28.076 29.700 0.008 0.000 0.740 218 E HN 0.136 nan 8.360 nan 0.000 0.454 219 V N 0.373 120.354 119.914 0.110 0.000 2.453 219 V HA -0.189 3.931 4.120 0.000 0.000 0.247 219 V C 2.251 178.534 176.094 0.316 0.000 1.048 219 V CA 1.130 63.508 62.300 0.131 0.000 1.049 219 V CB -0.474 31.245 31.823 -0.174 0.000 0.672 219 V HN 0.128 nan 8.190 nan 0.000 0.457 220 V N 0.348 120.481 119.914 0.365 0.000 2.252 220 V HA -0.338 3.782 4.120 0.000 0.000 0.249 220 V C 2.630 178.832 176.094 0.180 0.000 1.056 220 V CA 2.886 65.352 62.300 0.277 0.000 1.022 220 V CB -1.189 30.739 31.823 0.175 0.000 0.641 220 V HN 0.602 nan 8.190 nan 0.000 0.445 221 T N -0.146 114.501 114.554 0.156 0.000 2.720 221 T HA -0.214 4.136 4.350 0.000 0.000 0.268 221 T C 1.641 176.422 174.700 0.136 0.000 1.037 221 T CA 2.089 64.260 62.100 0.119 0.000 1.144 221 T CB -0.404 68.528 68.868 0.107 0.000 0.864 221 T HN 0.461 nan 8.240 nan 0.000 0.444 222 F N 2.468 122.438 119.950 0.032 0.000 2.084 222 F HA -0.158 4.369 4.527 0.000 0.000 0.296 222 F C 2.695 178.501 175.800 0.011 0.000 1.111 222 F CA 1.868 59.874 58.000 0.011 0.000 1.224 222 F CB -0.939 38.057 39.000 -0.006 0.000 0.991 222 F HN 0.227 nan 8.300 nan 0.000 0.471 223 T N -1.596 112.982 114.554 0.041 0.000 2.788 223 T HA -0.237 4.113 4.350 0.000 0.000 0.268 223 T C 2.126 176.774 174.700 -0.086 0.000 1.044 223 T CA 1.544 63.613 62.100 -0.052 0.000 1.139 223 T CB -0.690 68.267 68.868 0.148 0.000 0.867 223 T HN 0.366 nan 8.240 nan 0.000 0.454 224 K N 1.562 121.950 120.400 -0.019 0.000 2.063 224 K HA -0.041 4.279 4.320 0.000 0.000 0.208 224 K C 2.577 179.135 176.600 -0.070 0.000 1.048 224 K CA 1.339 57.613 56.287 -0.023 0.000 0.928 224 K CB -0.608 31.897 32.500 0.008 0.000 0.713 224 K HN 0.443 nan 8.250 nan 0.000 0.442 225 A N 1.322 124.073 122.820 -0.116 0.000 1.930 225 A HA -0.089 4.231 4.320 0.000 0.000 0.217 225 A C 2.037 179.497 177.584 -0.207 0.000 1.175 225 A CA 0.945 52.897 52.037 -0.142 0.000 0.627 225 A CB -0.281 18.635 19.000 -0.140 0.000 0.815 225 A HN 0.211 nan 8.150 nan 0.000 0.443 226 R N -0.389 119.908 120.500 -0.338 0.000 2.093 226 R HA 0.101 4.441 4.340 0.000 0.000 0.224 226 R C 0.425 176.579 176.300 -0.243 0.000 1.101 226 R CA 0.478 56.362 56.100 -0.361 0.000 0.979 226 R CB -0.777 29.192 30.300 -0.553 0.000 0.877 226 R HN 0.476 nan 8.270 nan 0.000 0.441 227 L N 3.001 124.115 121.223 -0.182 0.000 2.423 227 L HA 0.107 4.447 4.340 0.000 0.000 0.249 227 L C 0.523 177.367 176.870 -0.043 0.000 1.276 227 L CA -0.421 54.361 54.840 -0.097 0.000 1.199 227 L CB -0.099 41.942 42.059 -0.029 0.000 1.407 227 L HN 0.048 nan 8.230 nan 0.000 0.410 228 S N -2.103 113.568 115.700 -0.048 0.000 2.655 228 S HA 0.162 4.632 4.470 0.000 0.000 0.265 228 S C 0.786 175.399 174.600 0.023 0.000 1.240 228 S CA -0.789 57.398 58.200 -0.021 0.000 0.986 228 S CB 1.310 64.492 63.200 -0.029 0.000 0.985 228 S HN 0.366 nan 8.310 nan 0.000 0.562 229 D N 1.206 121.621 120.400 0.026 0.000 2.228 229 D HA -0.007 4.633 4.640 0.000 0.000 0.203 229 D C 2.047 178.392 176.300 0.076 0.000 0.988 229 D CA 1.615 55.642 54.000 0.045 0.000 0.864 229 D CB -0.941 39.876 40.800 0.028 0.000 0.928 229 D HN 0.777 nan 8.370 nan 0.000 0.469 230 G N 0.435 109.285 108.800 0.082 0.000 2.448 230 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 230 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 230 G C 1.604 176.629 174.900 0.209 0.000 1.127 230 G CA 1.245 46.431 45.100 0.144 0.000 0.766 230 G HN 0.407 nan 8.290 nan 0.000 0.552 231 V N -2.324 117.686 119.914 0.159 0.000 3.644 231 V HA 0.376 4.496 4.120 0.000 0.000 0.267 231 V C 2.141 178.363 176.094 0.214 0.000 1.277 231 V CA 0.341 62.761 62.300 0.200 0.000 1.096 231 V CB -0.066 31.840 31.823 0.139 0.000 0.828 231 V HN 0.260 nan 8.190 nan 0.000 0.446 232 L N 0.870 122.193 121.223 0.167 0.000 2.477 232 L HA 0.494 4.834 4.340 0.000 0.000 0.220 232 L C 1.492 178.454 176.870 0.153 0.000 1.106 232 L CA 0.827 55.764 54.840 0.162 0.000 0.851 232 L CB -0.294 41.832 42.059 0.112 0.000 0.994 232 L HN 0.538 nan 8.230 nan 0.000 0.462 233 G N -0.071 108.819 108.800 0.150 0.000 3.119 233 G HA2 0.594 4.554 3.960 0.000 0.000 0.206 233 G HA3 0.594 4.554 3.960 0.000 0.000 0.206 233 G C -0.951 174.040 174.900 0.152 0.000 1.313 233 G CA 0.017 45.182 45.100 0.108 0.000 1.010 233 G HN -0.122 nan 8.290 nan 0.000 0.578 234 V N -3.329 116.599 119.914 0.023 0.000 3.130 234 V HA 0.905 5.025 4.120 0.000 0.000 0.310 234 V C -0.991 174.959 176.094 -0.241 0.000 1.158 234 V CA -1.339 60.945 62.300 -0.026 0.000 1.029 234 V CB 2.004 33.587 31.823 -0.400 0.000 1.057 234 V HN 0.796 nan 8.190 nan 0.000 0.436 235 R N 0.824 121.028 120.500 -0.494 0.000 2.604 235 R HA 0.714 5.054 4.340 0.000 0.000 0.281 235 R C 0.845 177.008 176.300 -0.227 0.000 1.020 235 R CA -0.269 55.511 56.100 -0.534 0.000 0.899 235 R CB 2.252 31.959 30.300 -0.989 0.000 1.205 235 R HN 1.048 nan 8.270 nan 0.000 0.450 236 A N 2.425 125.221 122.820 -0.040 0.000 1.958 236 A HA -0.265 4.055 4.320 0.000 0.000 0.221 236 A C 1.764 179.291 177.584 -0.095 0.000 1.178 236 A CA 2.132 54.180 52.037 0.018 0.000 0.642 236 A CB -0.517 18.487 19.000 0.006 0.000 0.816 236 A HN 0.908 nan 8.150 nan 0.000 0.453 237 E N -1.600 118.506 120.200 -0.156 0.000 2.265 237 E HA -0.243 4.107 4.350 0.000 0.000 0.196 237 E C 1.599 178.162 176.600 -0.061 0.000 0.996 237 E CA 1.293 57.630 56.400 -0.105 0.000 0.832 237 E CB -0.496 29.148 29.700 -0.093 0.000 0.756 237 E HN 0.674 nan 8.360 nan 0.000 0.491 238 Y N 0.923 121.050 120.300 -0.287 0.000 2.133 238 Y HA -0.109 4.441 4.550 0.000 0.000 0.287 238 Y C 2.359 177.877 175.900 -0.638 0.000 1.134 238 Y CA 0.501 58.194 58.100 -0.680 0.000 1.133 238 Y CB -1.066 36.671 38.460 -1.205 0.000 0.987 238 Y HN 0.118 nan 8.280 nan 0.000 0.502 239 L N 0.338 121.384 121.223 -0.294 0.000 2.083 239 L HA -0.130 4.210 4.340 0.000 0.000 0.209 239 L C 2.359 179.222 176.870 -0.012 0.000 1.083 239 L CA 1.871 56.648 54.840 -0.104 0.000 0.752 239 L CB -1.104 40.660 42.059 -0.491 0.000 0.899 239 L HN 0.150 nan 8.230 nan 0.000 0.433 240 A N -0.721 122.064 122.820 -0.057 0.000 1.940 240 A HA -0.146 4.174 4.320 0.000 0.000 0.219 240 A C 2.438 180.028 177.584 0.010 0.000 1.176 240 A CA 1.822 53.848 52.037 -0.019 0.000 0.631 240 A CB -1.035 17.947 19.000 -0.030 0.000 0.814 240 A HN 0.543 nan 8.150 nan 0.000 0.446 241 A N -0.305 122.518 122.820 0.006 0.000 1.929 241 A HA 0.244 4.564 4.320 0.000 0.000 0.216 241 A C 2.488 180.098 177.584 0.042 0.000 1.176 241 A CA 1.808 53.853 52.037 0.013 0.000 0.628 241 A CB -0.945 18.048 19.000 -0.012 0.000 0.816 241 A HN 1.013 nan 8.150 nan 0.000 0.444 242 A N -0.325 122.558 122.820 0.106 0.000 1.883 242 A HA -0.180 4.140 4.320 0.000 0.000 0.217 242 A C 2.215 179.905 177.584 0.177 0.000 1.186 242 A CA 1.597 53.734 52.037 0.166 0.000 0.624 242 A CB -0.477 18.734 19.000 0.352 0.000 0.822 242 A HN 0.342 nan 8.150 nan 0.000 0.444 243 R N -0.384 120.207 120.500 0.150 0.000 2.096 243 R HA -0.159 4.181 4.340 0.000 0.000 0.235 243 R C 2.364 178.695 176.300 0.052 0.000 1.127 243 R CA 1.718 57.870 56.100 0.086 0.000 0.968 243 R CB -0.785 29.545 30.300 0.050 0.000 0.861 243 R HN 0.891 nan 8.270 nan 0.000 0.440 244 Q N -0.180 119.646 119.800 0.044 0.000 2.119 244 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 244 Q C 1.374 177.395 176.000 0.035 0.000 0.972 244 Q CA 1.894 57.715 55.803 0.031 0.000 0.847 244 Q CB -0.005 28.744 28.738 0.018 0.000 0.903 244 Q HN 0.156 nan 8.270 nan 0.000 0.433 245 T N 1.369 115.948 114.554 0.042 0.000 2.746 245 T HA -0.125 4.225 4.350 0.000 0.000 0.267 245 T C 1.764 176.514 174.700 0.083 0.000 1.039 245 T CA 1.437 63.565 62.100 0.046 0.000 1.142 245 T CB -0.189 68.707 68.868 0.047 0.000 0.866 245 T HN 0.292 nan 8.240 nan 0.000 0.444 246 I N 1.196 121.812 120.570 0.077 0.000 2.163 246 I HA -0.201 3.969 4.170 0.000 0.000 0.243 246 I C 2.357 178.581 176.117 0.180 0.000 1.085 246 I CA 1.308 62.671 61.300 0.106 0.000 1.347 246 I CB -0.364 37.566 38.000 -0.117 0.000 1.044 246 I HN 0.137 nan 8.210 nan 0.000 0.408 247 D N 0.703 121.158 120.400 0.091 0.000 2.117 247 D HA -0.177 4.463 4.640 0.000 0.000 0.197 247 D C 2.129 178.462 176.300 0.054 0.000 0.987 247 D CA 1.279 55.323 54.000 0.074 0.000 0.829 247 D CB -0.206 40.620 40.800 0.044 0.000 0.961 247 D HN 0.429 nan 8.370 nan 0.000 0.460 248 E N -0.517 119.701 120.200 0.030 0.000 2.152 248 E HA -0.048 4.302 4.350 0.000 0.000 0.192 248 E C 1.597 178.165 176.600 -0.053 0.000 0.983 248 E CA 0.944 57.340 56.400 -0.006 0.000 0.818 248 E CB 0.154 29.848 29.700 -0.011 0.000 0.758 248 E HN 0.194 nan 8.360 nan 0.000 0.467 249 T N -0.798 113.703 114.554 -0.089 0.000 3.040 249 T HA 0.027 4.377 4.350 0.000 0.000 0.252 249 T C 0.695 175.080 174.700 -0.525 0.000 1.064 249 T CA 0.571 62.463 62.100 -0.347 0.000 1.110 249 T CB 0.123 68.704 68.868 -0.479 0.000 0.921 249 T HN 0.197 nan 8.240 nan 0.000 0.480 250 Y N -0.390 119.943 120.300 0.054 0.000 2.563 250 Y HA 0.480 5.030 4.550 0.000 0.000 0.250 250 Y C 1.888 177.823 175.900 0.058 0.000 1.126 250 Y CA -0.277 57.872 58.100 0.082 0.000 1.231 250 Y CB 0.630 39.190 38.460 0.168 0.000 1.288 250 Y HN 0.229 nan 8.280 nan 0.000 0.537 251 G N 0.855 109.744 108.800 0.148 0.000 2.320 251 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 251 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 251 G C 0.275 175.229 174.900 0.090 0.000 1.033 251 G CA 0.394 45.550 45.100 0.093 0.000 0.620 251 G HN 0.679 nan 8.290 nan 0.000 0.517 252 S N -1.720 114.053 115.700 0.121 0.000 2.615 252 S HA 0.602 5.072 4.470 0.000 0.000 0.268 252 S C 0.354 175.016 174.600 0.104 0.000 1.146 252 S CA 0.138 58.390 58.200 0.086 0.000 0.818 252 S CB 1.245 64.483 63.200 0.064 0.000 1.111 252 S HN 1.312 nan 8.310 nan 0.000 0.465 253 L N 2.332 123.596 121.223 0.067 0.000 2.012 253 L HA 0.141 4.481 4.340 0.000 0.000 0.210 253 L C 2.426 179.341 176.870 0.075 0.000 1.073 253 L CA 2.972 57.853 54.840 0.069 0.000 0.748 253 L CB -1.495 40.581 42.059 0.029 0.000 0.891 253 L HN 1.079 nan 8.230 nan 0.000 0.431 254 G N -0.823 108.004 108.800 0.046 0.000 2.649 254 G HA2 -0.391 3.569 3.960 0.000 0.000 0.220 254 G HA3 -0.391 3.569 3.960 0.000 0.000 0.220 254 G C 1.502 176.426 174.900 0.040 0.000 1.189 254 G CA 1.006 46.125 45.100 0.031 0.000 0.777 254 G HN 0.643 nan 8.290 nan 0.000 0.602 255 G N -0.927 107.924 108.800 0.086 0.000 2.421 255 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 255 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 255 G C 1.651 176.628 174.900 0.128 0.000 1.143 255 G CA 1.087 46.258 45.100 0.117 0.000 0.784 255 G HN 0.460 nan 8.290 nan 0.000 0.541 256 Y N 1.226 121.480 120.300 -0.077 0.000 2.200 256 Y HA 0.047 4.597 4.550 0.000 0.000 0.290 256 Y C 2.499 178.230 175.900 -0.282 0.000 1.137 256 Y CA 0.992 58.856 58.100 -0.393 0.000 1.163 256 Y CB -0.258 37.947 38.460 -0.426 0.000 0.988 256 Y HN 0.111 nan 8.280 nan 0.000 0.518 257 L N -0.584 120.534 121.223 -0.176 0.000 2.017 257 L HA -0.231 4.109 4.340 0.000 0.000 0.208 257 L C 2.605 179.332 176.870 -0.238 0.000 1.073 257 L CA 1.121 55.814 54.840 -0.244 0.000 0.745 257 L CB -0.582 41.406 42.059 -0.119 0.000 0.894 257 L HN 0.024 nan 8.230 nan 0.000 0.432 258 R N 0.309 120.725 120.500 -0.140 0.000 2.094 258 R HA -0.223 4.117 4.340 0.000 0.000 0.239 258 R C 1.920 178.136 176.300 -0.139 0.000 1.137 258 R CA 1.849 57.881 56.100 -0.113 0.000 0.943 258 R CB -1.174 29.099 30.300 -0.044 0.000 0.850 258 R HN 0.366 nan 8.270 nan 0.000 0.433 259 D N 0.073 120.399 120.400 -0.123 0.000 2.182 259 D HA -0.086 4.554 4.640 0.000 0.000 0.201 259 D C 1.354 177.522 176.300 -0.220 0.000 0.986 259 D CA 1.386 55.323 54.000 -0.106 0.000 0.847 259 D CB -0.031 40.775 40.800 0.011 0.000 0.942 259 D HN 0.293 nan 8.370 nan 0.000 0.467 260 A N -0.857 121.734 122.820 -0.381 0.000 2.239 260 A HA 0.359 4.679 4.320 0.000 0.000 0.209 260 A C 1.826 179.125 177.584 -0.475 0.000 1.171 260 A CA 1.111 52.888 52.037 -0.433 0.000 0.768 260 A CB -0.614 18.044 19.000 -0.569 0.000 0.790 260 A HN 0.461 nan 8.150 nan 0.000 0.478 261 G N -1.254 107.299 108.800 -0.411 0.000 2.136 261 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 261 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 261 G C -0.008 174.543 174.900 -0.580 0.000 0.989 261 G CA 0.239 45.056 45.100 -0.470 0.000 0.682 261 G HN 0.483 nan 8.290 nan 0.000 0.522 262 I N 2.490 122.796 120.570 -0.439 0.000 2.307 262 I HA 0.420 4.590 4.170 0.000 0.000 0.289 262 I C 1.050 177.079 176.117 -0.148 0.000 1.021 262 I CA -0.273 60.864 61.300 -0.272 0.000 1.224 262 I CB 1.507 39.376 38.000 -0.218 0.000 1.376 262 I HN 0.322 nan 8.210 nan 0.000 0.470 263 S N 4.053 119.698 115.700 -0.091 0.000 2.632 263 S HA 0.137 4.607 4.470 0.000 0.000 0.267 263 S C 0.845 175.419 174.600 -0.043 0.000 1.276 263 S CA -0.458 57.707 58.200 -0.059 0.000 0.998 263 S CB 1.651 64.829 63.200 -0.037 0.000 0.953 263 S HN 0.637 nan 8.310 nan 0.000 0.547 264 Q N 1.663 121.443 119.800 -0.033 0.000 2.096 264 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 264 Q C 2.202 178.190 176.000 -0.019 0.000 0.982 264 Q CA 2.367 58.156 55.803 -0.024 0.000 0.850 264 Q CB -1.150 27.577 28.738 -0.018 0.000 0.901 264 Q HN 0.954 nan 8.270 nan 0.000 0.422 265 A N -0.907 121.903 122.820 -0.016 0.000 1.908 265 A HA -0.207 4.113 4.320 0.000 0.000 0.218 265 A C 2.302 179.880 177.584 -0.011 0.000 1.181 265 A CA 2.055 54.086 52.037 -0.012 0.000 0.627 265 A CB -1.048 17.947 19.000 -0.009 0.000 0.818 265 A HN 0.489 nan 8.150 nan 0.000 0.445 266 T N -0.500 114.046 114.554 -0.012 0.000 2.777 266 T HA -0.093 4.257 4.350 0.000 0.000 0.266 266 T C 1.896 176.589 174.700 -0.012 0.000 1.040 266 T CA 1.460 63.556 62.100 -0.007 0.000 1.141 266 T CB -0.381 68.488 68.868 0.002 0.000 0.868 266 T HN 0.162 nan 8.240 nan 0.000 0.444 267 V N 2.668 122.571 119.914 -0.019 0.000 2.255 267 V HA -0.211 3.909 4.120 0.000 0.000 0.247 267 V C 2.435 178.519 176.094 -0.016 0.000 1.051 267 V CA 1.634 63.922 62.300 -0.021 0.000 1.018 267 V CB -0.663 31.145 31.823 -0.025 0.000 0.641 267 V HN 0.448 nan 8.190 nan 0.000 0.445 268 N N 0.074 118.765 118.700 -0.014 0.000 2.094 268 N HA -0.213 4.527 4.740 0.000 0.000 0.191 268 N C 1.937 177.441 175.510 -0.011 0.000 1.023 268 N CA 1.736 54.779 53.050 -0.012 0.000 0.857 268 N CB -0.486 37.995 38.487 -0.010 0.000 1.013 268 N HN 0.479 nan 8.380 nan 0.000 0.426 269 R N 0.597 121.092 120.500 -0.010 0.000 2.062 269 R HA -0.008 4.332 4.340 0.000 0.000 0.231 269 R C 2.319 178.613 176.300 -0.010 0.000 1.136 269 R CA 1.216 57.312 56.100 -0.008 0.000 0.948 269 R CB -0.268 30.028 30.300 -0.006 0.000 0.845 269 R HN 0.187 nan 8.270 nan 0.000 0.430 270 M N 0.429 120.023 119.600 -0.011 0.000 2.082 270 M HA -0.273 4.207 4.480 0.000 0.000 0.258 270 M C 2.419 178.709 176.300 -0.016 0.000 1.069 270 M CA 1.982 57.273 55.300 -0.014 0.000 1.102 270 M CB -0.224 32.366 32.600 -0.016 0.000 1.336 270 M HN 0.131 nan 8.290 nan 0.000 0.404 271 R N -0.242 120.249 120.500 -0.016 0.000 2.080 271 R HA -0.140 4.200 4.340 0.000 0.000 0.236 271 R C 2.189 178.480 176.300 -0.015 0.000 1.137 271 R CA 2.034 58.123 56.100 -0.017 0.000 0.943 271 R CB -0.943 29.348 30.300 -0.016 0.000 0.846 271 R HN 0.581 nan 8.270 nan 0.000 0.431 272 G N 0.105 108.897 108.800 -0.012 0.000 2.469 272 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 272 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 272 G C 1.418 176.312 174.900 -0.011 0.000 1.150 272 G CA 1.095 46.188 45.100 -0.011 0.000 0.763 272 G HN 0.257 nan 8.290 nan 0.000 0.561 273 V N 0.762 120.670 119.914 -0.011 0.000 2.270 273 V HA -0.097 4.023 4.120 0.000 0.000 0.245 273 V C 2.899 178.983 176.094 -0.016 0.000 1.043 273 V CA 1.603 63.897 62.300 -0.011 0.000 1.014 273 V CB -0.433 31.385 31.823 -0.009 0.000 0.645 273 V HN 0.337 nan 8.190 nan 0.000 0.447 274 L N -0.877 120.333 121.223 -0.022 0.000 2.156 274 L HA -0.047 4.293 4.340 0.000 0.000 0.208 274 L C 2.126 178.977 176.870 -0.031 0.000 1.095 274 L CA 1.177 55.998 54.840 -0.031 0.000 0.770 274 L CB -0.268 41.770 42.059 -0.037 0.000 0.914 274 L HN 0.301 nan 8.230 nan 0.000 0.439 275 L N -1.087 120.122 121.223 -0.025 0.000 2.554 275 L HA 0.201 4.541 4.340 0.000 0.000 0.225 275 L C 1.416 178.275 176.870 -0.018 0.000 1.104 275 L CA -0.199 54.627 54.840 -0.023 0.000 0.866 275 L CB -0.445 41.602 42.059 -0.020 0.000 1.047 275 L HN 0.160 nan 8.230 nan 0.000 0.468 276 G N 0.000 108.791 108.800 -0.015 0.000 5.446 276 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 276 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 276 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925