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 2ibx_1_E DATA FIRST_RESID 5 DATA SEQUENCE DQICIGYHAN NSTEQVDTIM EKNVTVTHAQ DILEKTHNGK LcDLDGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF INVPEWSYIV EKANPVNDLc YPGDFNDYEE DATA SEQUENCE LKHLLSRINH FEKIQIIPKS SWSSHEASLG VSSAcPYQGK SSFFRNVVWL DATA SEQUENCE IKKNSTYPTI KRSYNNTNQE DLLVLWGIHH PNDAAEQTKL YQNPTTYISV DATA SEQUENCE GTSTLNQRLV PRIATRSKVN GQSGRMEFFW TILKPNDAIN FESNGNFIAP DATA SEQUENCE EYAYKIVKKG DSTIMKSELE YGNcNTKcQT PMGAINSSMP FHNIHPLTIG DATA SEQUENCE EcPKYVKSNR LVLATGLRNS P 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 0.001 0.000 2.045 5 D CA 0.000 54.000 54.000 0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 0.001 0.000 0.688 6 Q N 1.006 120.806 119.800 0.000 0.000 2.337 6 Q HA 0.676 5.016 4.340 0.000 0.000 0.270 6 Q C -0.929 175.072 176.000 0.002 0.000 1.043 6 Q CA -0.738 55.065 55.803 0.001 0.000 0.794 6 Q CB 3.162 31.900 28.738 -0.001 0.000 1.281 6 Q HN 0.492 nan 8.270 nan 0.000 0.446 7 I N 1.458 122.030 120.570 0.003 0.000 2.493 7 I HA 0.536 4.706 4.170 0.000 0.000 0.298 7 I C -1.227 174.894 176.117 0.006 0.000 0.998 7 I CA -0.591 60.712 61.300 0.005 0.000 1.137 7 I CB 1.110 39.114 38.000 0.006 0.000 1.310 7 I HN 0.680 nan 8.210 nan 0.000 0.445 8 C N 7.177 126.481 119.300 0.007 0.000 2.547 8 C HA 0.556 5.016 4.460 0.000 0.000 0.313 8 C C -0.378 174.621 174.990 0.016 0.000 1.191 8 C CA -0.848 58.175 59.018 0.008 0.000 1.474 8 C CB 1.208 28.948 27.740 -0.001 0.000 2.081 8 C HN 0.411 nan 8.230 nan 0.000 0.476 9 I N 2.789 123.375 120.570 0.027 0.000 2.428 9 I HA 0.725 4.895 4.170 0.000 0.000 0.296 9 I C 0.736 176.890 176.117 0.061 0.000 0.985 9 I CA 0.764 62.091 61.300 0.045 0.000 1.260 9 I CB 0.840 38.870 38.000 0.051 0.000 1.389 9 I HN 0.982 nan 8.210 nan 0.000 0.484 10 G N 5.353 114.203 108.800 0.084 0.000 2.561 10 G HA2 0.646 4.606 3.960 0.000 0.000 0.310 10 G HA3 0.646 4.606 3.960 0.000 0.000 0.310 10 G C -1.956 173.048 174.900 0.174 0.000 1.292 10 G CA -0.456 44.690 45.100 0.075 0.000 0.811 10 G HN 0.544 nan 8.290 nan 0.000 0.482 11 Y N -2.388 117.940 120.300 0.047 0.000 2.670 11 Y HA 0.766 5.316 4.550 0.000 0.000 0.334 11 Y C -0.630 175.338 175.900 0.113 0.000 1.185 11 Y CA -1.518 56.627 58.100 0.075 0.000 1.053 11 Y CB 0.811 39.310 38.460 0.064 0.000 1.298 11 Y HN 0.764 nan 8.280 nan 0.000 0.459 12 H N 1.307 120.513 119.070 0.227 0.000 2.764 12 H HA 0.683 5.239 4.556 0.000 0.000 0.341 12 H C -0.582 174.829 175.328 0.137 0.000 1.072 12 H CA 0.579 56.708 56.048 0.135 0.000 1.444 12 H CB 0.765 30.620 29.762 0.156 0.000 1.458 12 H HN 0.987 nan 8.280 nan 0.000 0.572 13 A N 4.245 126.873 122.820 -0.320 0.000 2.437 13 A HA 0.706 5.026 4.320 0.000 0.000 0.288 13 A C -0.710 176.543 177.584 -0.552 0.000 1.201 13 A CA -0.212 51.636 52.037 -0.315 0.000 0.795 13 A CB 1.400 20.302 19.000 -0.164 0.000 1.359 13 A HN 1.005 nan 8.150 nan 0.000 0.435 14 N N -1.987 116.528 118.700 -0.308 0.000 3.395 14 N HA 0.111 4.851 4.740 0.000 0.000 0.293 14 N C -0.937 174.494 175.510 -0.131 0.000 1.489 14 N CA -0.072 52.839 53.050 -0.231 0.000 0.871 14 N CB -0.165 38.186 38.487 -0.227 0.000 1.649 14 N HN 0.447 nan 8.380 nan 0.000 0.501 15 N N -1.341 117.304 118.700 -0.091 0.000 2.362 15 N HA 0.150 4.890 4.740 0.000 0.000 0.204 15 N C -0.417 175.055 175.510 -0.063 0.000 1.166 15 N CA -0.317 52.694 53.050 -0.065 0.000 0.831 15 N CB 0.091 38.551 38.487 -0.045 0.000 1.008 15 N HN 0.489 nan 8.380 nan 0.000 0.472 16 S N -0.787 114.861 115.700 -0.087 0.000 2.560 16 S HA 0.088 4.558 4.470 0.000 0.000 0.284 16 S C 0.870 175.434 174.600 -0.060 0.000 1.327 16 S CA 0.064 58.212 58.200 -0.087 0.000 1.055 16 S CB 0.580 63.696 63.200 -0.140 0.000 0.868 16 S HN 0.424 nan 8.310 nan 0.000 0.506 17 T N 2.875 117.401 114.554 -0.045 0.000 2.986 17 T HA 0.187 4.537 4.350 0.000 0.000 0.264 17 T C -0.087 174.599 174.700 -0.024 0.000 0.964 17 T CA -0.243 61.839 62.100 -0.031 0.000 0.895 17 T CB -0.111 68.742 68.868 -0.025 0.000 1.163 17 T HN 0.686 nan 8.240 nan 0.000 0.517 18 E N 2.982 123.167 120.200 -0.026 0.000 2.765 18 E HA -0.028 4.322 4.350 0.000 0.000 0.256 18 E C -0.202 176.391 176.600 -0.012 0.000 0.935 18 E CA 0.892 57.282 56.400 -0.017 0.000 0.954 18 E CB 0.358 30.048 29.700 -0.018 0.000 0.908 18 E HN 0.648 nan 8.360 nan 0.000 0.500 19 Q N 0.992 120.788 119.800 -0.008 0.000 2.342 19 Q HA 0.603 4.943 4.340 0.000 0.000 0.267 19 Q C -0.248 175.748 176.000 -0.006 0.000 1.038 19 Q CA -0.865 54.934 55.803 -0.007 0.000 0.832 19 Q CB 2.393 31.126 28.738 -0.009 0.000 1.323 19 Q HN 0.400 nan 8.270 nan 0.000 0.448 20 V N -1.886 118.025 119.914 -0.005 0.000 3.102 20 V HA 0.593 4.713 4.120 0.000 0.000 0.312 20 V C -1.253 174.834 176.094 -0.012 0.000 1.135 20 V CA -0.865 61.430 62.300 -0.008 0.000 1.022 20 V CB 2.425 34.247 31.823 -0.002 0.000 1.056 20 V HN 0.665 nan 8.190 nan 0.000 0.436 21 D N 1.871 122.260 120.400 -0.018 0.000 2.181 21 D HA 0.741 5.381 4.640 0.000 0.000 0.248 21 D C 0.092 176.380 176.300 -0.020 0.000 1.020 21 D CA 0.231 54.219 54.000 -0.020 0.000 0.891 21 D CB 2.112 42.895 40.800 -0.027 0.000 1.187 21 D HN 1.098 nan 8.370 nan 0.000 0.443 22 T N -1.890 112.653 114.554 -0.018 0.000 2.864 22 T HA 0.363 4.713 4.350 0.000 0.000 0.289 22 T C 1.554 176.242 174.700 -0.019 0.000 1.082 22 T CA -0.746 61.343 62.100 -0.018 0.000 1.009 22 T CB 0.804 69.663 68.868 -0.015 0.000 1.234 22 T HN 0.065 nan 8.240 nan 0.000 0.526 23 I N -0.031 120.528 120.570 -0.019 0.000 2.163 23 I HA -0.115 4.056 4.170 0.000 0.000 0.243 23 I C 2.283 178.391 176.117 -0.015 0.000 1.085 23 I CA 1.909 63.199 61.300 -0.018 0.000 1.347 23 I CB -1.017 36.973 38.000 -0.016 0.000 1.044 23 I HN 0.680 nan 8.210 nan 0.000 0.408 24 M N -1.069 118.523 119.600 -0.014 0.000 2.516 24 M HA 0.077 4.557 4.480 0.000 0.000 0.259 24 M C 0.598 176.892 176.300 -0.011 0.000 1.146 24 M CA 0.453 55.746 55.300 -0.012 0.000 1.122 24 M CB 0.625 33.218 32.600 -0.011 0.000 1.341 24 M HN 0.104 nan 8.290 nan 0.000 0.478 25 E N 0.620 120.813 120.200 -0.011 0.000 2.293 25 E HA 0.359 4.709 4.350 0.000 0.000 0.270 25 E C -1.259 175.334 176.600 -0.012 0.000 0.879 25 E CA -0.395 55.999 56.400 -0.010 0.000 0.756 25 E CB 2.323 32.018 29.700 -0.009 0.000 1.208 25 E HN 0.028 nan 8.360 nan 0.000 0.428 26 K N 1.993 122.386 120.400 -0.012 0.000 2.166 26 K HA 0.374 4.694 4.320 0.000 0.000 0.245 26 K C -0.607 175.987 176.600 -0.011 0.000 0.967 26 K CA -0.849 55.430 56.287 -0.013 0.000 0.863 26 K CB 0.914 33.405 32.500 -0.014 0.000 1.107 26 K HN 0.471 nan 8.250 nan 0.000 0.436 27 N N 0.233 118.926 118.700 -0.012 0.000 2.708 27 N HA -0.149 4.591 4.740 0.000 0.000 0.255 27 N C -1.338 174.168 175.510 -0.007 0.000 1.046 27 N CA 0.382 53.426 53.050 -0.010 0.000 0.715 27 N CB -1.124 37.357 38.487 -0.010 0.000 0.895 27 N HN 0.196 nan 8.380 nan 0.000 0.545 28 V N 1.159 121.069 119.914 -0.006 0.000 2.364 28 V HA 0.228 4.348 4.120 0.000 0.000 0.272 28 V C 0.867 176.960 176.094 -0.001 0.000 1.036 28 V CA -0.415 61.883 62.300 -0.003 0.000 0.880 28 V CB 1.665 33.486 31.823 -0.003 0.000 0.991 28 V HN 0.265 nan 8.190 nan 0.000 0.460 29 T N 5.408 119.961 114.554 -0.000 0.000 2.901 29 T HA 0.461 4.811 4.350 0.000 0.000 0.301 29 T C -0.068 174.635 174.700 0.004 0.000 1.012 29 T CA -0.216 61.882 62.100 -0.003 0.000 1.135 29 T CB 1.140 70.003 68.868 -0.007 0.000 0.936 29 T HN 0.722 nan 8.240 nan 0.000 0.539 30 V N 0.216 120.131 119.914 0.002 0.000 2.876 30 V HA 0.563 4.683 4.120 0.000 0.000 0.312 30 V C 1.217 177.306 176.094 -0.009 0.000 1.085 30 V CA -0.674 61.636 62.300 0.018 0.000 0.945 30 V CB 1.263 33.107 31.823 0.035 0.000 1.017 30 V HN 0.899 nan 8.190 nan 0.000 0.428 31 T N -0.200 114.364 114.554 0.016 0.000 2.849 31 T HA -0.047 4.303 4.350 0.000 0.000 0.270 31 T C 0.499 174.951 174.700 -0.412 0.000 1.066 31 T CA 1.905 63.951 62.100 -0.090 0.000 1.130 31 T CB -0.655 68.323 68.868 0.183 0.000 0.864 31 T HN 0.983 nan 8.240 nan 0.000 0.481 32 H N -0.455 118.652 119.070 0.060 0.000 3.085 32 H HA 0.715 5.272 4.556 0.000 0.000 0.356 32 H C -0.745 174.601 175.328 0.030 0.000 1.178 32 H CA -0.349 55.727 56.048 0.046 0.000 1.214 32 H CB 1.773 31.564 29.762 0.048 0.000 1.881 32 H HN 0.443 nan 8.280 nan 0.000 0.538 33 A N 1.812 124.718 122.820 0.142 0.000 2.594 33 A HA 0.615 4.935 4.320 0.000 0.000 0.295 33 A C -1.523 176.105 177.584 0.073 0.000 1.071 33 A CA -0.743 51.342 52.037 0.080 0.000 0.685 33 A CB 2.209 21.236 19.000 0.045 0.000 1.285 33 A HN 0.589 nan 8.150 nan 0.000 0.405 34 Q N 1.371 121.203 119.800 0.054 0.000 2.363 34 Q HA 0.311 4.651 4.340 0.000 0.000 0.265 34 Q C -1.426 174.599 176.000 0.043 0.000 1.032 34 Q CA -0.601 55.232 55.803 0.050 0.000 0.746 34 Q CB 1.234 30.002 28.738 0.049 0.000 1.237 34 Q HN 0.776 nan 8.270 nan 0.000 0.475 35 D N 4.295 124.719 120.400 0.040 0.000 2.371 35 D HA 0.054 4.694 4.640 0.000 0.000 0.256 35 D C 0.504 176.837 176.300 0.055 0.000 1.193 35 D CA -0.059 53.962 54.000 0.036 0.000 0.881 35 D CB 0.703 41.522 40.800 0.031 0.000 1.143 35 D HN 0.711 nan 8.370 nan 0.000 0.473 36 I N 1.234 121.844 120.570 0.067 0.000 4.009 36 I HA 0.330 4.500 4.170 0.000 0.000 0.331 36 I C -0.296 175.924 176.117 0.172 0.000 1.462 36 I CA -0.622 60.754 61.300 0.125 0.000 1.117 36 I CB 0.265 38.368 38.000 0.171 0.000 1.091 36 I HN 0.093 nan 8.210 nan 0.000 0.410 37 L N 1.781 123.066 121.223 0.102 0.000 2.313 37 L HA 0.563 4.903 4.340 0.000 0.000 0.283 37 L C -0.170 176.768 176.870 0.114 0.000 1.013 37 L CA -0.356 54.551 54.840 0.111 0.000 0.816 37 L CB 1.416 43.487 42.059 0.021 0.000 1.236 37 L HN 0.066 nan 8.230 nan 0.000 0.419 38 E N 3.516 123.814 120.200 0.164 0.000 2.223 38 E HA 0.187 4.537 4.350 0.000 0.000 0.282 38 E C -0.133 176.565 176.600 0.163 0.000 1.046 38 E CA 0.476 56.969 56.400 0.155 0.000 0.857 38 E CB 0.961 30.770 29.700 0.182 0.000 1.055 38 E HN 0.557 nan 8.360 nan 0.000 0.409 39 K N 2.063 122.534 120.400 0.119 0.000 2.360 39 K HA 0.193 4.513 4.320 0.000 0.000 0.196 39 K C -0.204 176.477 176.600 0.136 0.000 1.049 39 K CA 0.180 56.539 56.287 0.120 0.000 1.049 39 K CB 0.889 33.434 32.500 0.075 0.000 0.881 39 K HN 0.397 nan 8.250 nan 0.000 0.542 40 T N 0.593 115.215 114.554 0.114 0.000 2.932 40 T HA 0.373 4.723 4.350 0.000 0.000 0.289 40 T C -0.886 173.887 174.700 0.123 0.000 1.039 40 T CA -0.765 61.377 62.100 0.070 0.000 1.024 40 T CB 1.330 70.201 68.868 0.005 0.000 1.090 40 T HN 0.344 nan 8.240 nan 0.000 0.496 41 H N -0.902 118.170 119.070 0.003 0.000 3.014 41 H HA 0.472 5.028 4.556 0.000 0.000 0.337 41 H C 0.445 175.761 175.328 -0.020 0.000 1.320 41 H CA -1.015 55.022 56.048 -0.019 0.000 1.128 41 H CB 0.521 30.267 29.762 -0.025 0.000 1.862 41 H HN 0.369 nan 8.280 nan 0.000 0.536 42 N N 0.575 119.295 118.700 0.034 0.000 2.494 42 N HA 0.044 4.784 4.740 0.000 0.000 0.182 42 N C 1.308 176.811 175.510 -0.012 0.000 1.076 42 N CA 0.789 53.822 53.050 -0.027 0.000 0.908 42 N CB -0.186 38.294 38.487 -0.013 0.000 0.967 42 N HN 1.279 nan 8.380 nan 0.000 0.449 43 G N -0.309 108.579 108.800 0.146 0.000 2.143 43 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 43 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 43 G C -0.337 174.612 174.900 0.081 0.000 0.991 43 G CA 0.598 45.797 45.100 0.164 0.000 0.689 43 G HN 0.576 nan 8.290 nan 0.000 0.522 44 K N -0.867 119.561 120.400 0.047 0.000 2.400 44 K HA 0.763 5.083 4.320 0.000 0.000 0.246 44 K C -0.044 176.554 176.600 -0.004 0.000 0.995 44 K CA -1.074 55.209 56.287 -0.008 0.000 0.840 44 K CB 1.826 34.288 32.500 -0.062 0.000 1.293 44 K HN 0.080 nan 8.250 nan 0.000 0.445 45 L N 1.474 122.697 121.223 -0.000 0.000 2.292 45 L HA 0.426 4.766 4.340 0.000 0.000 0.284 45 L C -0.587 176.292 176.870 0.015 0.000 1.065 45 L CA -0.628 54.262 54.840 0.084 0.000 0.806 45 L CB 0.866 43.028 42.059 0.172 0.000 1.175 45 L HN 0.608 nan 8.230 nan 0.000 0.431 46 c N 0.356 119.034 118.600 0.131 0.000 3.154 46 c HA 0.423 4.993 4.570 0.000 0.000 0.312 46 c C -0.409 173.823 174.090 0.237 0.000 1.349 46 c CA -1.085 55.279 56.329 0.060 0.000 1.518 46 c CB 2.039 44.565 42.510 0.026 0.000 1.934 46 c HN 0.691 nan 8.230 nan 0.000 0.462 47 D N 0.723 121.248 120.400 0.208 0.000 2.361 47 D HA 0.371 5.011 4.640 0.000 0.000 0.239 47 D C -0.496 175.913 176.300 0.182 0.000 1.200 47 D CA -0.077 54.040 54.000 0.195 0.000 0.915 47 D CB 0.445 41.331 40.800 0.143 0.000 1.170 47 D HN 0.346 nan 8.370 nan 0.000 0.444 48 L N 1.840 123.172 121.223 0.182 0.000 2.301 48 L HA 0.220 4.560 4.340 0.000 0.000 0.278 48 L C -0.844 176.072 176.870 0.077 0.000 1.022 48 L CA -0.302 54.629 54.840 0.150 0.000 0.854 48 L CB 0.136 42.331 42.059 0.227 0.000 1.226 48 L HN 0.240 nan 8.230 nan 0.000 0.429 49 D N 4.643 125.073 120.400 0.050 0.000 2.746 49 D HA -0.176 4.464 4.640 0.000 0.000 0.241 49 D C 1.193 177.507 176.300 0.024 0.000 1.140 49 D CA 1.503 55.519 54.000 0.027 0.000 0.707 49 D CB -0.906 39.904 40.800 0.016 0.000 1.034 49 D HN 1.126 nan 8.370 nan 0.000 0.423 50 G N -1.606 107.214 108.800 0.033 0.000 2.189 50 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 50 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 50 G C 0.476 175.391 174.900 0.025 0.000 0.975 50 G CA 0.418 45.535 45.100 0.029 0.000 0.644 50 G HN 0.771 nan 8.290 nan 0.000 0.537 51 V N 2.210 122.140 119.914 0.026 0.000 2.277 51 V HA 0.363 4.484 4.120 0.000 0.000 0.269 51 V C 0.834 176.927 176.094 -0.002 0.000 1.036 51 V CA -0.447 61.852 62.300 -0.001 0.000 0.821 51 V CB 1.212 33.023 31.823 -0.019 0.000 1.052 51 V HN 0.539 nan 8.190 nan 0.000 0.462 52 K N 7.681 128.066 120.400 -0.025 0.000 2.527 52 K HA 0.132 4.452 4.320 0.000 0.000 0.278 52 K C -2.186 174.319 176.600 -0.159 0.000 0.981 52 K CA -0.751 55.496 56.287 -0.068 0.000 1.009 52 K CB 0.761 33.166 32.500 -0.158 0.000 0.895 52 K HN 0.364 nan 8.250 nan 0.000 0.493 53 P HA -0.011 nan 4.420 nan 0.000 0.274 53 P C -0.837 176.243 177.300 -0.368 0.000 1.256 53 P CA -0.547 62.225 63.100 -0.547 0.000 0.795 53 P CB 0.460 31.429 31.700 -1.218 0.000 1.038 54 L N 1.803 122.772 121.223 -0.424 0.000 2.282 54 L HA 0.327 4.667 4.340 0.000 0.000 0.287 54 L C -0.332 176.266 176.870 -0.454 0.000 1.075 54 L CA -0.134 54.415 54.840 -0.486 0.000 0.839 54 L CB -1.080 40.459 42.059 -0.867 0.000 1.219 54 L HN 0.168 nan 8.230 nan 0.000 0.434 55 I N 6.640 127.044 120.570 -0.277 0.000 2.287 55 I HA 0.087 4.257 4.170 0.000 0.000 0.290 55 I C 0.967 177.007 176.117 -0.128 0.000 1.069 55 I CA -0.290 60.904 61.300 -0.176 0.000 1.237 55 I CB 1.113 39.071 38.000 -0.069 0.000 1.418 55 I HN 0.659 nan 8.210 nan 0.000 0.481 56 L N 6.254 127.288 121.223 -0.316 0.000 2.622 56 L HA -0.020 4.320 4.340 0.000 0.000 0.233 56 L C 1.691 178.400 176.870 -0.268 0.000 1.156 56 L CA 0.415 54.900 54.840 -0.591 0.000 0.866 56 L CB -0.639 41.052 42.059 -0.613 0.000 0.980 56 L HN 0.735 nan 8.230 nan 0.000 0.448 57 R N 0.084 120.570 120.500 -0.023 0.000 3.667 57 R HA -0.326 4.014 4.340 0.000 0.000 0.512 57 R C 0.933 177.232 176.300 -0.002 0.000 0.242 57 R CA 2.256 58.382 56.100 0.042 0.000 1.587 57 R CB -1.077 29.311 30.300 0.147 0.000 0.889 57 R HN 0.291 nan 8.270 nan 0.000 0.605 58 D N -0.107 120.316 120.400 0.038 0.000 2.350 58 D HA 0.117 4.757 4.640 0.000 0.000 0.213 58 D C 0.172 176.464 176.300 -0.012 0.000 1.031 58 D CA 0.446 54.457 54.000 0.018 0.000 0.861 58 D CB -0.030 40.797 40.800 0.044 0.000 0.926 58 D HN 0.186 nan 8.370 nan 0.000 0.520 59 c N 2.115 120.670 118.600 -0.074 0.000 2.514 59 c HA 0.330 4.901 4.570 0.000 0.000 0.392 59 c C 1.256 175.263 174.090 -0.137 0.000 1.294 59 c CA -0.990 55.268 56.329 -0.119 0.000 1.957 59 c CB 0.128 42.490 42.510 -0.246 0.000 2.541 59 c HN 0.251 nan 8.230 nan 0.000 0.569 60 S N 2.927 118.603 115.700 -0.041 0.000 2.603 60 S HA 0.227 4.697 4.470 0.000 0.000 0.268 60 S C 1.048 175.675 174.600 0.044 0.000 1.317 60 S CA -0.547 57.655 58.200 0.004 0.000 1.012 60 S CB 0.714 63.945 63.200 0.053 0.000 0.926 60 S HN 0.529 nan 8.310 nan 0.000 0.539 61 V N 2.723 122.691 119.914 0.090 0.000 2.250 61 V HA -0.280 3.840 4.120 0.000 0.000 0.250 61 V C 3.056 179.234 176.094 0.140 0.000 1.060 61 V CA 2.662 65.062 62.300 0.166 0.000 1.030 61 V CB -1.917 29.934 31.823 0.047 0.000 0.643 61 V HN 1.059 nan 8.190 nan 0.000 0.445 62 A N 0.409 123.317 122.820 0.147 0.000 1.884 62 A HA -0.236 4.084 4.320 0.000 0.000 0.219 62 A C 2.448 180.068 177.584 0.061 0.000 1.197 62 A CA 2.468 54.519 52.037 0.022 0.000 0.637 62 A CB -1.487 17.382 19.000 -0.218 0.000 0.827 62 A HN 0.605 nan 8.150 nan 0.000 0.450 63 G N -1.837 107.005 108.800 0.070 0.000 2.442 63 G HA2 -0.276 3.685 3.960 0.000 0.000 0.219 63 G HA3 -0.276 3.685 3.960 0.000 0.000 0.219 63 G C 1.355 176.337 174.900 0.137 0.000 1.141 63 G CA 1.291 46.449 45.100 0.098 0.000 0.763 63 G HN 0.785 nan 8.290 nan 0.000 0.554 64 W N 1.200 122.448 121.300 -0.087 0.000 2.408 64 W HA 0.129 4.789 4.660 0.000 0.000 0.311 64 W C 2.155 178.670 176.519 -0.007 0.000 1.190 64 W CA 0.908 58.193 57.345 -0.101 0.000 1.321 64 W CB -0.643 28.656 29.460 -0.269 0.000 1.143 64 W HN 0.105 nan 8.180 nan 0.000 0.501 65 L N 0.563 121.554 121.223 -0.388 0.000 2.093 65 L HA -0.171 4.169 4.340 0.000 0.000 0.208 65 L C 2.300 179.101 176.870 -0.114 0.000 1.085 65 L CA 1.261 55.782 54.840 -0.532 0.000 0.755 65 L CB -0.887 40.868 42.059 -0.506 0.000 0.904 65 L HN 0.044 nan 8.230 nan 0.000 0.435 66 L N -0.532 120.624 121.223 -0.111 0.000 2.558 66 L HA 0.188 4.528 4.340 0.000 0.000 0.225 66 L C 1.289 178.185 176.870 0.044 0.000 1.128 66 L CA 0.481 55.227 54.840 -0.155 0.000 0.868 66 L CB -0.455 41.246 42.059 -0.598 0.000 1.006 66 L HN 0.376 nan 8.230 nan 0.000 0.454 67 G N 1.321 110.172 108.800 0.085 0.000 2.256 67 G HA2 -0.315 3.645 3.960 0.000 0.000 0.272 67 G HA3 -0.315 3.645 3.960 0.000 0.000 0.272 67 G C 0.142 175.075 174.900 0.055 0.000 1.076 67 G CA 0.126 45.286 45.100 0.100 0.000 0.882 67 G HN 0.449 nan 8.290 nan 0.000 0.497 68 N N 0.609 119.346 118.700 0.062 0.000 2.131 68 N HA 0.005 4.745 4.740 0.000 0.000 0.276 68 N C -0.282 175.182 175.510 -0.076 0.000 1.295 68 N CA -0.344 52.621 53.050 -0.141 0.000 0.818 68 N CB 0.965 39.410 38.487 -0.070 0.000 1.049 68 N HN 0.250 nan 8.380 nan 0.000 0.484 69 P HA -0.039 nan 4.420 nan 0.000 0.242 69 P C 0.868 178.203 177.300 0.059 0.000 1.197 69 P CA 0.713 63.755 63.100 -0.097 0.000 0.765 69 P CB 0.206 31.839 31.700 -0.112 0.000 0.936 70 M N -1.521 118.124 119.600 0.075 0.000 2.561 70 M HA 0.071 4.551 4.480 0.000 0.000 0.238 70 M C 0.555 176.940 176.300 0.141 0.000 1.131 70 M CA 0.394 55.767 55.300 0.121 0.000 1.046 70 M CB -0.717 31.933 32.600 0.084 0.000 1.532 70 M HN -0.002 nan 8.290 nan 0.000 0.497 71 c N 0.748 119.439 118.600 0.152 0.000 2.638 71 c HA 0.186 4.756 4.570 0.000 0.000 0.282 71 c C 1.343 175.591 174.090 0.262 0.000 1.473 71 c CA -0.613 55.889 56.329 0.287 0.000 1.781 71 c CB -0.857 41.816 42.510 0.273 0.000 2.780 71 c HN 0.401 nan 8.230 nan 0.000 0.531 72 D N 1.125 121.592 120.400 0.112 0.000 2.312 72 D HA -0.112 4.528 4.640 0.000 0.000 0.211 72 D C 2.071 178.345 176.300 -0.043 0.000 0.964 72 D CA 0.801 54.821 54.000 0.034 0.000 0.877 72 D CB -0.079 40.719 40.800 -0.003 0.000 0.924 72 D HN 0.594 nan 8.370 nan 0.000 0.515 73 E N -0.569 119.515 120.200 -0.194 0.000 2.331 73 E HA -0.166 4.184 4.350 0.000 0.000 0.199 73 E C 0.236 176.428 176.600 -0.681 0.000 1.008 73 E CA 0.692 56.762 56.400 -0.549 0.000 0.843 73 E CB 0.037 29.183 29.700 -0.923 0.000 0.761 73 E HN 0.307 nan 8.360 nan 0.000 0.507 74 F N -0.536 119.422 119.950 0.014 0.000 2.735 74 F HA 0.227 4.754 4.527 0.000 0.000 0.304 74 F C 1.382 177.309 175.800 0.211 0.000 1.119 74 F CA -0.448 57.575 58.000 0.039 0.000 1.280 74 F CB -0.039 38.908 39.000 -0.088 0.000 0.994 74 F HN -0.051 nan 8.300 nan 0.000 0.520 75 I N -1.286 119.419 120.570 0.226 0.000 2.335 75 I HA -0.144 4.026 4.170 0.000 0.000 0.251 75 I C 0.155 176.395 176.117 0.205 0.000 1.129 75 I CA 1.397 62.803 61.300 0.176 0.000 1.402 75 I CB -0.224 37.791 38.000 0.025 0.000 1.069 75 I HN 0.086 nan 8.210 nan 0.000 0.424 76 N N 1.578 120.407 118.700 0.216 0.000 2.732 76 N HA 0.288 5.028 4.740 0.000 0.000 0.247 76 N C -1.023 174.651 175.510 0.273 0.000 1.305 76 N CA -0.198 53.004 53.050 0.254 0.000 0.762 76 N CB 2.405 40.977 38.487 0.143 0.000 1.361 76 N HN 0.076 nan 8.380 nan 0.000 0.545 77 V N 0.219 120.367 119.914 0.390 0.000 2.617 77 V HA 0.702 4.822 4.120 0.000 0.000 0.298 77 V C -1.852 174.495 176.094 0.422 0.000 1.048 77 V CA -1.614 60.873 62.300 0.311 0.000 0.964 77 V CB 1.294 33.252 31.823 0.224 0.000 1.004 77 V HN 0.254 nan 8.190 nan 0.000 0.466 78 P HA 0.203 nan 4.420 nan 0.000 0.277 78 P C -0.316 176.840 177.300 -0.240 0.000 1.276 78 P CA -0.450 62.695 63.100 0.076 0.000 0.788 78 P CB 0.452 32.133 31.700 -0.030 0.000 1.114 79 E N 0.283 119.824 120.200 -1.099 0.000 2.442 79 E HA 0.126 4.476 4.350 0.000 0.000 0.262 79 E C -0.975 175.414 176.600 -0.352 0.000 1.004 79 E CA -0.429 55.402 56.400 -0.947 0.000 0.928 79 E CB 0.011 29.198 29.700 -0.855 0.000 0.937 79 E HN 0.447 nan 8.360 nan 0.000 0.446 80 W N 2.389 123.548 121.300 -0.235 0.000 2.882 80 W HA 0.516 5.176 4.660 0.000 0.000 0.345 80 W C 0.458 176.880 176.519 -0.161 0.000 1.125 80 W CA -0.408 56.808 57.345 -0.214 0.000 1.167 80 W CB 0.609 29.926 29.460 -0.239 0.000 1.431 80 W HN 0.501 nan 8.180 nan 0.000 0.543 81 S N 0.694 116.453 115.700 0.098 0.000 2.371 81 S HA 0.160 4.630 4.470 0.000 0.000 0.219 81 S C 0.093 174.882 174.600 0.314 0.000 1.040 81 S CA 0.989 59.266 58.200 0.127 0.000 0.958 81 S CB -0.816 62.478 63.200 0.158 0.000 0.860 81 S HN 0.748 nan 8.310 nan 0.000 0.487 82 Y N -0.505 119.913 120.300 0.197 0.000 2.609 82 Y HA 0.831 5.381 4.550 0.000 0.000 0.342 82 Y C -1.008 174.876 175.900 -0.027 0.000 1.058 82 Y CA -1.900 56.269 58.100 0.114 0.000 1.055 82 Y CB 0.915 39.383 38.460 0.013 0.000 1.292 82 Y HN 0.009 nan 8.280 nan 0.000 0.476 83 I N 2.333 122.862 120.570 -0.069 0.000 2.460 83 I HA 0.545 4.715 4.170 0.000 0.000 0.298 83 I C -0.983 175.070 176.117 -0.107 0.000 0.989 83 I CA -1.307 59.797 61.300 -0.327 0.000 1.173 83 I CB 1.975 39.694 38.000 -0.469 0.000 1.338 83 I HN 0.462 nan 8.210 nan 0.000 0.456 84 V N 5.168 124.977 119.914 -0.175 0.000 2.444 84 V HA 0.403 4.523 4.120 0.000 0.000 0.294 84 V C -0.357 175.651 176.094 -0.143 0.000 1.022 84 V CA -0.539 61.717 62.300 -0.073 0.000 0.850 84 V CB 1.650 33.466 31.823 -0.013 0.000 0.992 84 V HN 0.739 nan 8.190 nan 0.000 0.426 85 E N 4.002 124.136 120.200 -0.109 0.000 2.266 85 E HA 0.503 4.853 4.350 0.000 0.000 0.268 85 E C -0.781 175.781 176.600 -0.063 0.000 0.879 85 E CA -0.824 55.510 56.400 -0.112 0.000 0.762 85 E CB 2.097 31.728 29.700 -0.115 0.000 1.199 85 E HN 0.597 nan 8.360 nan 0.000 0.422 86 K N 1.109 121.479 120.400 -0.050 0.000 2.132 86 K HA 0.234 4.554 4.320 0.000 0.000 0.240 86 K C 0.826 177.417 176.600 -0.015 0.000 1.036 86 K CA 0.355 56.627 56.287 -0.024 0.000 0.888 86 K CB 0.574 33.065 32.500 -0.015 0.000 1.071 86 K HN 0.585 nan 8.250 nan 0.000 0.502 87 A N 1.350 124.168 122.820 -0.004 0.000 1.897 87 A HA -0.070 4.250 4.320 0.000 0.000 0.215 87 A C 0.481 178.071 177.584 0.010 0.000 1.181 87 A CA 1.165 53.205 52.037 0.004 0.000 0.620 87 A CB -0.056 18.948 19.000 0.008 0.000 0.821 87 A HN 0.689 nan 8.150 nan 0.000 0.443 88 N N 0.808 119.514 118.700 0.011 0.000 2.790 88 N HA 0.293 5.033 4.740 0.000 0.000 0.256 88 N C -3.118 172.400 175.510 0.013 0.000 1.409 88 N CA -0.844 52.216 53.050 0.016 0.000 0.799 88 N CB 0.954 39.451 38.487 0.017 0.000 1.170 88 N HN 0.116 nan 8.380 nan 0.000 0.507 89 P HA -0.016 nan 4.420 nan 0.000 0.267 89 P C 1.576 178.885 177.300 0.014 0.000 1.205 89 P CA -0.331 62.773 63.100 0.006 0.000 0.765 89 P CB 1.012 32.710 31.700 -0.003 0.000 0.828 90 V N 1.162 121.085 119.914 0.016 0.000 2.490 90 V HA -0.141 3.979 4.120 0.000 0.000 0.250 90 V C 0.486 176.593 176.094 0.022 0.000 1.061 90 V CA 1.297 63.608 62.300 0.020 0.000 1.064 90 V CB -1.110 30.726 31.823 0.021 0.000 0.670 90 V HN 0.406 nan 8.190 nan 0.000 0.461 91 N N 1.584 120.298 118.700 0.023 0.000 2.949 91 N HA 0.266 5.006 4.740 0.000 0.000 0.243 91 N C -0.339 175.188 175.510 0.029 0.000 1.113 91 N CA -0.240 52.826 53.050 0.027 0.000 0.980 91 N CB 0.579 39.089 38.487 0.039 0.000 1.256 91 N HN 0.548 nan 8.380 nan 0.000 0.508 92 D N 0.558 120.978 120.400 0.033 0.000 2.540 92 D HA 0.243 4.883 4.640 0.000 0.000 0.229 92 D C -0.168 176.182 176.300 0.083 0.000 1.258 92 D CA -0.371 53.654 54.000 0.041 0.000 1.158 92 D CB 0.483 41.299 40.800 0.026 0.000 1.178 92 D HN -0.023 nan 8.370 nan 0.000 0.541 93 L N 2.361 123.642 121.223 0.097 0.000 2.704 93 L HA 0.042 4.382 4.340 0.000 0.000 0.279 93 L C 1.713 178.706 176.870 0.204 0.000 1.147 93 L CA 0.061 55.035 54.840 0.223 0.000 0.994 93 L CB -1.039 41.115 42.059 0.159 0.000 1.332 93 L HN 0.492 nan 8.230 nan 0.000 0.471 94 c N 2.280 120.950 118.600 0.116 0.000 2.413 94 c HA -0.184 4.386 4.570 0.000 0.000 0.277 94 c C 1.470 175.626 174.090 0.110 0.000 1.228 94 c CA -0.224 56.103 56.329 -0.003 0.000 1.731 94 c CB -1.097 41.291 42.510 -0.203 0.000 2.042 94 c HN 0.586 nan 8.230 nan 0.000 0.468 95 Y N 5.228 125.596 120.300 0.113 0.000 2.587 95 Y HA 0.351 4.901 4.550 0.000 0.000 0.344 95 Y C -1.786 174.258 175.900 0.240 0.000 1.061 95 Y CA -2.464 55.778 58.100 0.236 0.000 1.370 95 Y CB 0.159 38.865 38.460 0.411 0.000 1.163 95 Y HN 0.316 nan 8.280 nan 0.000 0.527 96 P HA 0.171 nan 4.420 nan 0.000 0.269 96 P C 0.181 177.585 177.300 0.173 0.000 1.211 96 P CA 0.791 63.925 63.100 0.056 0.000 0.781 96 P CB 1.059 32.727 31.700 -0.053 0.000 0.877 97 G N 0.750 109.634 108.800 0.139 0.000 2.564 97 G HA2 0.197 4.157 3.960 0.000 0.000 0.139 97 G HA3 0.197 4.157 3.960 0.000 0.000 0.139 97 G C -2.007 172.945 174.900 0.086 0.000 1.147 97 G CA -0.402 44.777 45.100 0.131 0.000 1.031 97 G HN 0.481 nan 8.290 nan 0.000 0.482 98 D N -0.503 119.937 120.400 0.065 0.000 2.859 98 D HA 0.439 5.079 4.640 0.000 0.000 0.223 98 D C -1.771 174.535 176.300 0.011 0.000 1.218 98 D CA -0.216 53.801 54.000 0.029 0.000 0.850 98 D CB 2.691 43.495 40.800 0.007 0.000 1.656 98 D HN 0.260 nan 8.370 nan 0.000 0.484 99 F N 1.874 121.733 119.950 -0.153 0.000 2.361 99 F HA 0.241 4.768 4.527 0.000 0.000 0.364 99 F C 0.513 176.250 175.800 -0.106 0.000 1.117 99 F CA -0.785 57.109 58.000 -0.178 0.000 1.071 99 F CB 0.757 39.484 39.000 -0.456 0.000 1.188 99 F HN 0.111 nan 8.300 nan 0.000 0.464 100 N N 3.594 122.304 118.700 0.016 0.000 2.518 100 N HA 0.042 4.782 4.740 0.000 0.000 0.266 100 N C -0.312 175.343 175.510 0.241 0.000 1.196 100 N CA 0.595 53.567 53.050 -0.130 0.000 0.947 100 N CB 0.372 38.367 38.487 -0.820 0.000 1.098 100 N HN 0.563 nan 8.380 nan 0.000 0.450 101 D N 1.282 121.799 120.400 0.194 0.000 2.701 101 D HA -0.268 4.372 4.640 0.000 0.000 0.235 101 D C 0.394 177.025 176.300 0.553 0.000 1.155 101 D CA 0.416 54.614 54.000 0.330 0.000 0.649 101 D CB -1.019 39.904 40.800 0.206 0.000 1.050 101 D HN 0.530 nan 8.370 nan 0.000 0.425 102 Y N 0.628 121.049 120.300 0.202 0.000 2.165 102 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 102 Y C 1.980 177.824 175.900 -0.093 0.000 1.155 102 Y CA 2.145 60.199 58.100 -0.076 0.000 1.164 102 Y CB 0.061 38.442 38.460 -0.132 0.000 0.978 102 Y HN 0.038 nan 8.280 nan 0.000 0.513 103 E N -0.205 119.983 120.200 -0.021 0.000 2.158 103 E HA -0.101 4.249 4.350 0.000 0.000 0.191 103 E C 2.038 178.609 176.600 -0.047 0.000 0.982 103 E CA 1.010 57.328 56.400 -0.136 0.000 0.823 103 E CB -0.118 29.559 29.700 -0.038 0.000 0.766 103 E HN 0.390 nan 8.360 nan 0.000 0.468 104 E N -0.057 120.198 120.200 0.092 0.000 2.274 104 E HA -0.102 4.248 4.350 0.000 0.000 0.194 104 E C 1.829 178.539 176.600 0.184 0.000 0.996 104 E CA 0.316 56.825 56.400 0.182 0.000 0.840 104 E CB 0.094 29.968 29.700 0.289 0.000 0.772 104 E HN 0.195 nan 8.360 nan 0.000 0.491 105 L N 1.146 122.353 121.223 -0.027 0.000 2.084 105 L HA -0.008 4.332 4.340 0.000 0.000 0.202 105 L C 1.989 178.657 176.870 -0.336 0.000 1.074 105 L CA 1.617 56.164 54.840 -0.488 0.000 0.757 105 L CB -0.234 41.195 42.059 -1.048 0.000 0.918 105 L HN -0.188 nan 8.230 nan 0.000 0.444 106 K N -1.101 119.071 120.400 -0.380 0.000 2.173 106 K HA -0.309 4.011 4.320 0.000 0.000 0.207 106 K C 2.160 178.681 176.600 -0.131 0.000 1.046 106 K CA 1.807 57.907 56.287 -0.312 0.000 0.929 106 K CB -0.387 31.853 32.500 -0.434 0.000 0.720 106 K HN 0.481 nan 8.250 nan 0.000 0.453 107 H N 0.382 119.364 119.070 -0.146 0.000 2.319 107 H HA -0.130 4.426 4.556 0.000 0.000 0.299 107 H C 1.749 177.051 175.328 -0.043 0.000 1.092 107 H CA 1.551 57.560 56.048 -0.066 0.000 1.302 107 H CB -0.043 29.707 29.762 -0.020 0.000 1.373 107 H HN -0.012 nan 8.280 nan 0.000 0.497 108 L N 0.283 121.494 121.223 -0.020 0.000 2.046 108 L HA -0.140 4.200 4.340 0.000 0.000 0.208 108 L C 2.529 179.358 176.870 -0.068 0.000 1.077 108 L CA 1.294 56.110 54.840 -0.041 0.000 0.747 108 L CB -1.176 40.879 42.059 -0.008 0.000 0.896 108 L HN 0.420 nan 8.230 nan 0.000 0.432 109 L N -0.696 120.492 121.223 -0.059 0.000 2.129 109 L HA -0.291 4.049 4.340 0.000 0.000 0.212 109 L C 2.712 179.585 176.870 0.005 0.000 1.087 109 L CA 1.582 56.424 54.840 0.003 0.000 0.757 109 L CB -0.402 41.661 42.059 0.006 0.000 0.896 109 L HN 0.514 nan 8.230 nan 0.000 0.434 110 S N 0.319 115.970 115.700 -0.082 0.000 2.370 110 S HA -0.241 4.229 4.470 0.000 0.000 0.226 110 S C 1.790 176.352 174.600 -0.065 0.000 1.033 110 S CA 1.034 59.183 58.200 -0.086 0.000 1.011 110 S CB -0.313 62.778 63.200 -0.181 0.000 0.852 110 S HN 0.469 nan 8.310 nan 0.000 0.457 111 R N 0.376 120.809 120.500 -0.111 0.000 2.391 111 R HA 0.462 4.802 4.340 0.000 0.000 0.249 111 R C -0.516 175.737 176.300 -0.080 0.000 0.957 111 R CA 0.028 56.075 56.100 -0.089 0.000 1.093 111 R CB -0.193 30.045 30.300 -0.103 0.000 1.156 111 R HN 0.448 nan 8.270 nan 0.000 0.526 112 I N 0.033 120.560 120.570 -0.071 0.000 2.465 112 I HA 0.153 4.323 4.170 0.000 0.000 0.291 112 I C 0.074 176.008 176.117 -0.305 0.000 1.014 112 I CA -0.547 60.646 61.300 -0.178 0.000 1.093 112 I CB 2.220 40.071 38.000 -0.247 0.000 1.267 112 I HN -0.005 nan 8.210 nan 0.000 0.431 113 N N 2.166 120.510 118.700 -0.595 0.000 2.348 113 N HA 0.132 4.872 4.740 0.000 0.000 0.183 113 N C -0.361 174.120 175.510 -1.715 0.000 1.094 113 N CA 0.155 52.505 53.050 -1.165 0.000 0.885 113 N CB 0.421 38.517 38.487 -0.652 0.000 1.065 113 N HN 0.492 nan 8.380 nan 0.000 0.472 114 H N -0.860 117.520 119.070 -1.151 0.000 2.856 114 H HA 0.303 4.860 4.556 0.000 0.000 0.355 114 H C -1.452 173.672 175.328 -0.339 0.000 1.079 114 H CA -0.737 54.843 56.048 -0.780 0.000 1.240 114 H CB 1.074 30.615 29.762 -0.369 0.000 1.701 114 H HN -0.180 nan 8.280 nan 0.000 0.527 115 F N 1.977 122.035 119.950 0.179 0.000 2.480 115 F HA 0.281 4.808 4.527 0.000 0.000 0.329 115 F C 0.043 175.849 175.800 0.010 0.000 1.091 115 F CA -0.700 57.410 58.000 0.183 0.000 0.972 115 F CB 1.962 41.182 39.000 0.366 0.000 1.150 115 F HN 0.499 nan 8.300 nan 0.000 0.467 116 E N 3.053 123.399 120.200 0.244 0.000 2.182 116 E HA 0.219 4.569 4.350 0.000 0.000 0.258 116 E C -1.104 175.588 176.600 0.153 0.000 0.879 116 E CA -0.810 55.652 56.400 0.103 0.000 0.754 116 E CB 1.196 30.872 29.700 -0.040 0.000 1.162 116 E HN 0.545 nan 8.360 nan 0.000 0.419 117 K N 4.830 125.301 120.400 0.120 0.000 2.339 117 K HA 0.271 4.591 4.320 0.000 0.000 0.286 117 K C -0.553 176.019 176.600 -0.047 0.000 1.050 117 K CA -0.238 55.987 56.287 -0.104 0.000 0.956 117 K CB 0.284 32.644 32.500 -0.235 0.000 0.990 117 K HN 0.465 nan 8.250 nan 0.000 0.475 118 I N 0.145 120.700 120.570 -0.025 0.000 2.730 118 I HA 0.316 4.486 4.170 0.000 0.000 0.298 118 I C -0.878 175.295 176.117 0.094 0.000 1.089 118 I CA -0.923 60.414 61.300 0.063 0.000 1.041 118 I CB 1.978 40.001 38.000 0.038 0.000 1.235 118 I HN 0.602 nan 8.210 nan 0.000 0.423 119 Q N 4.204 124.057 119.800 0.089 0.000 2.304 119 Q HA 0.461 4.801 4.340 0.000 0.000 0.260 119 Q C 0.113 175.954 176.000 -0.265 0.000 0.965 119 Q CA -0.033 55.665 55.803 -0.175 0.000 0.898 119 Q CB 0.982 29.596 28.738 -0.207 0.000 1.196 119 Q HN 0.893 nan 8.270 nan 0.000 0.402 120 I N 1.405 121.737 120.570 -0.397 0.000 4.147 120 I HA 0.431 4.601 4.170 0.000 0.000 0.329 120 I C -0.438 175.455 176.117 -0.373 0.000 1.424 120 I CA -0.271 60.666 61.300 -0.606 0.000 1.127 120 I CB 0.712 38.078 38.000 -1.056 0.000 1.128 120 I HN 0.467 nan 8.210 nan 0.000 0.417 121 I N 2.250 122.649 120.570 -0.285 0.000 2.564 121 I HA 0.264 4.434 4.170 0.000 0.000 0.263 121 I C -2.752 173.221 176.117 -0.240 0.000 1.298 121 I CA -1.035 60.121 61.300 -0.239 0.000 1.157 121 I CB 1.723 39.636 38.000 -0.146 0.000 1.461 121 I HN -0.115 nan 8.210 nan 0.000 0.463 122 P HA 0.054 nan 4.420 nan 0.000 0.267 122 P C 0.534 177.782 177.300 -0.087 0.000 1.200 122 P CA -0.104 62.891 63.100 -0.175 0.000 0.772 122 P CB 0.981 32.599 31.700 -0.136 0.000 0.855 123 K N 2.138 122.537 120.400 -0.001 0.000 2.057 123 K HA -0.136 4.184 4.320 0.000 0.000 0.206 123 K C 1.908 178.611 176.600 0.170 0.000 1.050 123 K CA 2.004 58.380 56.287 0.149 0.000 0.935 123 K CB -0.394 32.164 32.500 0.097 0.000 0.715 123 K HN 0.546 nan 8.250 nan 0.000 0.439 124 S N 0.292 116.031 115.700 0.066 0.000 2.365 124 S HA -0.209 4.261 4.470 0.000 0.000 0.225 124 S C 2.052 176.671 174.600 0.033 0.000 1.039 124 S CA 1.892 60.121 58.200 0.048 0.000 1.033 124 S CB -0.849 62.359 63.200 0.013 0.000 0.887 124 S HN 0.360 nan 8.310 nan 0.000 0.447 125 S N 0.233 115.897 115.700 -0.060 0.000 2.520 125 S HA -0.079 4.391 4.470 0.000 0.000 0.249 125 S C -0.149 174.331 174.600 -0.200 0.000 0.983 125 S CA 0.295 58.391 58.200 -0.174 0.000 0.958 125 S CB -0.696 62.320 63.200 -0.306 0.000 0.750 125 S HN 0.670 nan 8.310 nan 0.000 0.527 126 W N 1.779 123.080 121.300 0.002 0.000 2.481 126 W HA 0.416 5.076 4.660 0.000 0.000 0.320 126 W C 1.423 177.961 176.519 0.033 0.000 1.209 126 W CA -0.674 56.690 57.345 0.032 0.000 1.400 126 W CB 0.441 29.917 29.460 0.027 0.000 1.361 126 W HN 0.024 nan 8.180 nan 0.000 0.456 127 S N 1.171 116.998 115.700 0.212 0.000 2.406 127 S HA -0.102 4.368 4.470 0.000 0.000 0.224 127 S C 1.468 176.101 174.600 0.056 0.000 1.030 127 S CA 0.961 59.221 58.200 0.100 0.000 0.958 127 S CB 0.089 63.319 63.200 0.049 0.000 0.811 127 S HN 0.436 nan 8.310 nan 0.000 0.489 128 S N 0.328 116.056 115.700 0.048 0.000 2.578 128 S HA 0.308 4.778 4.470 0.000 0.000 0.231 128 S C -0.577 173.683 174.600 -0.567 0.000 0.994 128 S CA -0.364 57.702 58.200 -0.224 0.000 0.956 128 S CB 0.221 63.256 63.200 -0.275 0.000 0.870 128 S HN 0.489 nan 8.310 nan 0.000 0.494 129 H N 0.694 119.734 119.070 -0.050 0.000 2.806 129 H HA 0.521 5.077 4.556 0.000 0.000 0.367 129 H C -0.845 174.393 175.328 -0.149 0.000 1.136 129 H CA -0.785 55.140 56.048 -0.205 0.000 1.178 129 H CB 0.880 30.419 29.762 -0.373 0.000 1.718 129 H HN -0.031 nan 8.280 nan 0.000 0.540 130 E N 1.128 121.269 120.200 -0.098 0.000 2.223 130 E HA 0.447 4.797 4.350 0.000 0.000 0.282 130 E C -0.136 176.370 176.600 -0.156 0.000 1.046 130 E CA -0.155 56.180 56.400 -0.108 0.000 0.857 130 E CB 0.716 30.335 29.700 -0.136 0.000 1.055 130 E HN 0.750 nan 8.360 nan 0.000 0.409 131 A N 3.262 126.020 122.820 -0.103 0.000 2.423 131 A HA 0.160 4.480 4.320 0.000 0.000 0.246 131 A C 0.996 178.517 177.584 -0.105 0.000 1.278 131 A CA -0.126 51.827 52.037 -0.141 0.000 0.903 131 A CB 0.403 19.380 19.000 -0.038 0.000 0.997 131 A HN 0.466 nan 8.150 nan 0.000 0.510 132 S N -0.822 114.810 115.700 -0.112 0.000 2.666 132 S HA 0.287 4.757 4.470 0.000 0.000 0.239 132 S C 0.740 175.259 174.600 -0.135 0.000 1.031 132 S CA -0.144 58.006 58.200 -0.084 0.000 1.015 132 S CB 0.090 63.264 63.200 -0.043 0.000 0.981 132 S HN 0.456 nan 8.310 nan 0.000 0.547 133 L N 1.297 122.387 121.223 -0.222 0.000 2.818 133 L HA 0.358 4.698 4.340 0.000 0.000 0.243 133 L C 1.238 177.820 176.870 -0.479 0.000 1.185 133 L CA -0.189 54.482 54.840 -0.283 0.000 0.988 133 L CB 0.281 42.179 42.059 -0.268 0.000 1.292 133 L HN 0.253 nan 8.230 nan 0.000 0.519 134 G N 1.369 109.862 108.800 -0.511 0.000 3.541 134 G HA2 0.365 4.325 3.960 0.000 0.000 0.253 134 G HA3 0.365 4.325 3.960 0.000 0.000 0.253 134 G C 0.010 174.636 174.900 -0.456 0.000 1.017 134 G CA -0.012 44.588 45.100 -0.833 0.000 1.832 134 G HN 0.069 nan 8.290 nan 0.000 0.649 135 V N -1.898 117.815 119.914 -0.334 0.000 2.769 135 V HA 0.905 5.025 4.120 0.000 0.000 0.312 135 V C -0.354 175.778 176.094 0.064 0.000 1.061 135 V CA -1.075 61.211 62.300 -0.024 0.000 0.931 135 V CB 1.813 33.647 31.823 0.019 0.000 1.010 135 V HN 0.204 nan 8.190 nan 0.000 0.433 136 S N 1.800 117.657 115.700 0.262 0.000 2.542 136 S HA 0.518 4.988 4.470 0.000 0.000 0.293 136 S C 1.007 175.736 174.600 0.216 0.000 1.089 136 S CA 0.068 58.453 58.200 0.308 0.000 0.961 136 S CB 2.061 65.602 63.200 0.567 0.000 1.062 136 S HN 1.798 nan 8.310 nan 0.000 0.483 137 S N 2.766 118.561 115.700 0.159 0.000 2.555 137 S HA 0.090 4.560 4.470 0.000 0.000 0.230 137 S C 1.610 176.273 174.600 0.105 0.000 0.978 137 S CA 0.512 58.778 58.200 0.110 0.000 0.934 137 S CB -0.388 62.857 63.200 0.075 0.000 0.766 137 S HN 0.909 nan 8.310 nan 0.000 0.533 138 A N 0.175 123.079 122.820 0.140 0.000 2.067 138 A HA 0.177 4.497 4.320 0.000 0.000 0.217 138 A C 1.363 179.000 177.584 0.087 0.000 1.156 138 A CA 0.569 52.667 52.037 0.102 0.000 0.683 138 A CB -0.669 18.387 19.000 0.093 0.000 0.808 138 A HN 0.657 nan 8.150 nan 0.000 0.455 139 c N 1.709 120.382 118.600 0.123 0.000 2.626 139 c HA 0.351 4.921 4.570 0.000 0.000 0.356 139 c C -2.507 171.628 174.090 0.075 0.000 1.398 139 c CA -1.661 54.692 56.329 0.039 0.000 1.678 139 c CB -0.564 41.943 42.510 -0.006 0.000 2.430 139 c HN 0.395 nan 8.230 nan 0.000 0.561 140 P HA 0.119 nan 4.420 nan 0.000 0.279 140 P C -1.145 176.253 177.300 0.163 0.000 1.239 140 P CA 0.104 63.266 63.100 0.103 0.000 0.789 140 P CB 0.956 32.695 31.700 0.065 0.000 0.933 141 Y N 2.721 123.033 120.300 0.019 0.000 2.326 141 Y HA 0.205 4.755 4.550 0.000 0.000 0.331 141 Y C 0.660 176.569 175.900 0.015 0.000 0.962 141 Y CA -0.235 57.874 58.100 0.015 0.000 1.167 141 Y CB 1.080 39.552 38.460 0.021 0.000 1.148 141 Y HN 0.515 nan 8.280 nan 0.000 0.463 142 Q N 4.463 123.983 119.800 -0.467 0.000 2.453 142 Q HA -0.277 4.063 4.340 0.000 0.000 0.294 142 Q C 1.116 177.018 176.000 -0.163 0.000 1.295 142 Q CA 1.330 56.900 55.803 -0.389 0.000 0.853 142 Q CB -1.399 26.994 28.738 -0.574 0.000 1.193 142 Q HN 1.323 nan 8.270 nan 0.000 0.461 143 G N -1.020 107.731 108.800 -0.083 0.000 2.336 143 G HA2 -0.333 3.627 3.960 0.000 0.000 0.233 143 G HA3 -0.333 3.627 3.960 0.000 0.000 0.233 143 G C 0.120 175.020 174.900 -0.000 0.000 1.053 143 G CA 0.301 45.381 45.100 -0.034 0.000 0.625 143 G HN 0.269 nan 8.290 nan 0.000 0.511 144 K N 1.393 121.800 120.400 0.011 0.000 2.143 144 K HA 0.568 4.888 4.320 0.000 0.000 0.272 144 K C 0.129 176.776 176.600 0.079 0.000 1.001 144 K CA -0.205 56.107 56.287 0.042 0.000 0.915 144 K CB 1.334 33.862 32.500 0.048 0.000 1.047 144 K HN 0.152 nan 8.250 nan 0.000 0.458 145 S N 1.454 117.198 115.700 0.073 0.000 2.546 145 S HA -0.004 4.466 4.470 0.000 0.000 0.290 145 S C 0.177 174.853 174.600 0.126 0.000 1.262 145 S CA -0.095 58.163 58.200 0.097 0.000 1.083 145 S CB 0.535 63.782 63.200 0.078 0.000 0.859 145 S HN 0.584 nan 8.310 nan 0.000 0.495 146 S N 1.621 117.418 115.700 0.162 0.000 3.206 146 S HA 0.920 5.390 4.470 0.000 0.000 0.261 146 S C -1.375 173.395 174.600 0.283 0.000 1.020 146 S CA -0.588 57.722 58.200 0.183 0.000 1.078 146 S CB 0.687 63.989 63.200 0.169 0.000 1.301 146 S HN 0.574 nan 8.310 nan 0.000 0.677 147 F N -0.182 119.762 119.950 -0.010 0.000 2.804 147 F HA 0.346 4.873 4.527 0.000 0.000 0.320 147 F C -1.755 174.010 175.800 -0.059 0.000 1.135 147 F CA -1.132 56.839 58.000 -0.048 0.000 0.947 147 F CB 0.278 39.354 39.000 0.127 0.000 1.260 147 F HN 0.581 nan 8.300 nan 0.000 0.447 148 F N 5.390 124.914 119.950 -0.710 0.000 2.190 148 F HA -0.081 4.446 4.527 0.000 0.000 0.405 148 F C 1.657 177.386 175.800 -0.119 0.000 0.957 148 F CA 0.573 58.282 58.000 -0.486 0.000 0.958 148 F CB 0.061 38.614 39.000 -0.746 0.000 0.790 148 F HN 0.378 nan 8.300 nan 0.000 0.499 149 R N 1.767 122.311 120.500 0.073 0.000 2.249 149 R HA -0.163 4.177 4.340 0.000 0.000 0.230 149 R C 0.942 177.360 176.300 0.198 0.000 1.121 149 R CA 1.099 57.261 56.100 0.103 0.000 0.997 149 R CB -0.166 30.139 30.300 0.008 0.000 0.867 149 R HN 0.583 nan 8.270 nan 0.000 0.465 150 N N 0.094 118.901 118.700 0.180 0.000 2.236 150 N HA 0.039 4.780 4.740 0.000 0.000 0.196 150 N C 0.007 175.620 175.510 0.173 0.000 1.114 150 N CA 0.284 53.483 53.050 0.248 0.000 0.859 150 N CB 1.146 39.683 38.487 0.085 0.000 0.982 150 N HN 0.016 nan 8.380 nan 0.000 0.493 151 V N -2.956 117.061 119.914 0.171 0.000 3.114 151 V HA 0.675 4.795 4.120 0.000 0.000 0.308 151 V C -0.377 175.850 176.094 0.222 0.000 1.168 151 V CA -0.973 61.410 62.300 0.137 0.000 1.015 151 V CB 2.343 34.240 31.823 0.123 0.000 1.050 151 V HN -0.309 nan 8.190 nan 0.000 0.433 152 V N 1.877 121.854 119.914 0.105 0.000 2.487 152 V HA 0.343 4.463 4.120 0.000 0.000 0.298 152 V C -0.885 175.217 176.094 0.013 0.000 1.028 152 V CA -0.191 62.155 62.300 0.077 0.000 0.860 152 V CB 1.825 33.635 31.823 -0.022 0.000 0.991 152 V HN 1.031 nan 8.190 nan 0.000 0.427 153 W N 7.391 128.558 121.300 -0.222 0.000 1.518 153 W HA 0.438 5.098 4.660 0.000 0.000 0.426 153 W C -0.063 176.260 176.519 -0.327 0.000 0.675 153 W CA -1.708 55.410 57.345 -0.378 0.000 1.936 153 W CB -0.576 28.401 29.460 -0.805 0.000 1.749 153 W HN 0.475 nan 8.180 nan 0.000 0.247 154 L N 5.940 127.089 121.223 -0.122 0.000 2.615 154 L HA -0.057 4.284 4.340 0.000 0.000 0.284 154 L C 0.729 177.498 176.870 -0.168 0.000 1.237 154 L CA 0.587 55.253 54.840 -0.291 0.000 0.905 154 L CB -0.171 41.574 42.059 -0.522 0.000 1.149 154 L HN 0.050 nan 8.230 nan 0.000 0.499 155 I N 2.256 122.650 120.570 -0.294 0.000 2.957 155 I HA 0.332 4.502 4.170 0.000 0.000 0.310 155 I C -0.011 175.959 176.117 -0.245 0.000 1.063 155 I CA -1.067 60.059 61.300 -0.290 0.000 1.033 155 I CB 1.869 39.608 38.000 -0.436 0.000 1.230 155 I HN 0.627 nan 8.210 nan 0.000 0.447 156 K N 2.294 122.592 120.400 -0.170 0.000 2.436 156 K HA 0.138 4.458 4.320 0.000 0.000 0.275 156 K C -0.503 176.008 176.600 -0.149 0.000 0.999 156 K CA -0.139 56.068 56.287 -0.133 0.000 0.980 156 K CB 1.122 33.620 32.500 -0.003 0.000 0.919 156 K HN 0.513 nan 8.250 nan 0.000 0.484 157 K N 2.835 123.136 120.400 -0.165 0.000 2.389 157 K HA 0.022 4.343 4.320 0.000 0.000 0.261 157 K C -0.679 175.860 176.600 -0.102 0.000 1.014 157 K CA -0.433 55.773 56.287 -0.135 0.000 0.920 157 K CB 0.355 32.764 32.500 -0.153 0.000 1.149 157 K HN 0.842 nan 8.250 nan 0.000 0.444 158 N N 2.126 120.781 118.700 -0.076 0.000 2.754 158 N HA -0.187 4.553 4.740 0.000 0.000 0.248 158 N C -0.982 174.504 175.510 -0.040 0.000 1.093 158 N CA 1.360 54.378 53.050 -0.054 0.000 0.699 158 N CB -1.418 37.040 38.487 -0.050 0.000 1.016 158 N HN 0.707 nan 8.380 nan 0.000 0.552 159 S N -2.193 113.485 115.700 -0.036 0.000 3.672 159 S HA -0.178 4.292 4.470 0.000 0.000 0.319 159 S C -0.390 174.215 174.600 0.009 0.000 1.151 159 S CA 1.392 59.586 58.200 -0.010 0.000 0.911 159 S CB -1.147 62.049 63.200 -0.007 0.000 0.939 159 S HN 0.613 nan 8.310 nan 0.000 0.524 160 T N 1.191 115.743 114.554 -0.003 0.000 2.928 160 T HA 0.388 4.738 4.350 0.000 0.000 0.296 160 T C -1.041 173.678 174.700 0.032 0.000 1.000 160 T CA -0.316 61.797 62.100 0.023 0.000 0.989 160 T CB 1.265 70.127 68.868 -0.010 0.000 1.005 160 T HN 0.261 nan 8.240 nan 0.000 0.442 161 Y N 5.791 126.101 120.300 0.017 0.000 2.841 161 Y HA 0.316 4.867 4.550 0.000 0.000 0.329 161 Y C -2.160 173.799 175.900 0.097 0.000 1.062 161 Y CA -2.661 55.495 58.100 0.094 0.000 1.281 161 Y CB 0.893 39.457 38.460 0.173 0.000 1.147 161 Y HN 0.376 nan 8.280 nan 0.000 0.521 162 P HA 0.003 nan 4.420 nan 0.000 0.271 162 P C -0.334 177.206 177.300 0.400 0.000 1.216 162 P CA -0.025 63.205 63.100 0.217 0.000 0.776 162 P CB 0.987 32.718 31.700 0.052 0.000 0.881 163 T N 3.955 118.641 114.554 0.220 0.000 2.822 163 T HA 0.052 4.402 4.350 0.000 0.000 0.288 163 T C 0.881 175.684 174.700 0.171 0.000 0.991 163 T CA 0.436 62.619 62.100 0.139 0.000 1.176 163 T CB -0.541 68.370 68.868 0.072 0.000 0.951 163 T HN 0.221 nan 8.240 nan 0.000 0.526 164 I N 4.109 124.749 120.570 0.118 0.000 2.496 164 I HA 0.233 4.403 4.170 0.000 0.000 0.285 164 I C 0.799 176.945 176.117 0.049 0.000 1.080 164 I CA 0.174 61.538 61.300 0.108 0.000 1.404 164 I CB 0.558 38.555 38.000 -0.005 0.000 1.403 164 I HN 0.365 nan 8.210 nan 0.000 0.539 165 K N 6.864 127.320 120.400 0.093 0.000 2.578 165 K HA 0.526 4.846 4.320 0.000 0.000 0.250 165 K C -1.121 175.519 176.600 0.066 0.000 0.955 165 K CA -0.903 55.419 56.287 0.059 0.000 0.825 165 K CB 1.804 34.331 32.500 0.045 0.000 1.151 165 K HN 0.452 nan 8.250 nan 0.000 0.432 166 R N 0.492 121.046 120.500 0.089 0.000 2.836 166 R HA 0.521 4.861 4.340 0.000 0.000 0.269 166 R C -1.070 175.301 176.300 0.119 0.000 1.010 166 R CA -0.968 55.175 56.100 0.071 0.000 0.930 166 R CB 2.066 32.394 30.300 0.047 0.000 1.218 166 R HN 0.537 nan 8.270 nan 0.000 0.473 167 S N 0.648 116.409 115.700 0.102 0.000 2.603 167 S HA 0.456 4.926 4.470 0.000 0.000 0.274 167 S C -2.041 172.647 174.600 0.147 0.000 1.168 167 S CA -0.614 57.642 58.200 0.093 0.000 0.963 167 S CB 0.714 63.927 63.200 0.022 0.000 1.078 167 S HN 0.481 nan 8.310 nan 0.000 0.477 168 Y N 5.007 125.330 120.300 0.039 0.000 2.376 168 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 168 Y C -0.498 175.412 175.900 0.017 0.000 0.965 168 Y CA -0.836 57.285 58.100 0.034 0.000 1.078 168 Y CB 1.274 39.779 38.460 0.075 0.000 1.193 168 Y HN 0.693 nan 8.280 nan 0.000 0.452 169 N N 4.934 123.077 118.700 -0.929 0.000 2.392 169 N HA 0.123 4.863 4.740 0.000 0.000 0.283 169 N C -1.487 173.439 175.510 -0.972 0.000 1.003 169 N CA -0.334 52.311 53.050 -0.676 0.000 0.892 169 N CB 1.004 39.269 38.487 -0.369 0.000 1.193 169 N HN 0.778 nan 8.380 nan 0.000 0.487 170 N N 1.927 120.351 118.700 -0.461 0.000 2.401 170 N HA 0.058 4.798 4.740 0.000 0.000 0.255 170 N C 0.363 175.811 175.510 -0.104 0.000 1.110 170 N CA 0.048 52.988 53.050 -0.184 0.000 0.949 170 N CB 0.403 38.904 38.487 0.024 0.000 1.110 170 N HN 0.586 nan 8.380 nan 0.000 0.490 171 T N -0.790 113.728 114.554 -0.059 0.000 3.132 171 T HA 0.236 4.586 4.350 0.000 0.000 0.274 171 T C 0.145 174.861 174.700 0.027 0.000 1.011 171 T CA -0.571 61.516 62.100 -0.022 0.000 0.899 171 T CB -0.460 68.389 68.868 -0.031 0.000 1.089 171 T HN 0.371 nan 8.240 nan 0.000 0.543 172 N N 1.739 120.475 118.700 0.060 0.000 2.493 172 N HA 0.212 4.952 4.740 0.000 0.000 0.275 172 N C 0.121 175.666 175.510 0.057 0.000 1.186 172 N CA -0.568 52.523 53.050 0.069 0.000 0.978 172 N CB 1.079 39.624 38.487 0.098 0.000 1.184 172 N HN 0.114 nan 8.380 nan 0.000 0.487 173 Q N 0.136 119.967 119.800 0.051 0.000 2.472 173 Q HA 0.057 4.397 4.340 0.000 0.000 0.208 173 Q C -0.429 175.604 176.000 0.056 0.000 0.958 173 Q CA 0.769 56.599 55.803 0.045 0.000 0.932 173 Q CB -0.073 28.687 28.738 0.036 0.000 1.007 173 Q HN 0.564 nan 8.270 nan 0.000 0.508 174 E N 0.993 121.236 120.200 0.071 0.000 2.371 174 E HA 0.153 4.503 4.350 0.000 0.000 0.257 174 E C -0.614 176.050 176.600 0.106 0.000 1.134 174 E CA -0.323 56.129 56.400 0.087 0.000 0.919 174 E CB 0.450 30.210 29.700 0.100 0.000 1.025 174 E HN 0.023 nan 8.360 nan 0.000 0.438 175 D N 0.260 120.732 120.400 0.119 0.000 2.339 175 D HA 0.327 4.967 4.640 0.000 0.000 0.245 175 D C -0.760 175.648 176.300 0.180 0.000 1.115 175 D CA -0.248 53.839 54.000 0.145 0.000 0.917 175 D CB 0.607 41.497 40.800 0.149 0.000 1.192 175 D HN 0.112 nan 8.370 nan 0.000 0.428 176 L N 1.721 123.064 121.223 0.201 0.000 2.410 176 L HA 0.415 4.755 4.340 0.000 0.000 0.270 176 L C -1.629 175.386 176.870 0.241 0.000 0.983 176 L CA -0.921 54.050 54.840 0.217 0.000 0.822 176 L CB 1.734 43.930 42.059 0.228 0.000 1.285 176 L HN 0.246 nan 8.230 nan 0.000 0.409 177 L N 6.072 127.428 121.223 0.221 0.000 2.260 177 L HA 0.588 4.928 4.340 0.000 0.000 0.289 177 L C -1.128 175.892 176.870 0.249 0.000 1.057 177 L CA 0.024 55.002 54.840 0.229 0.000 0.811 177 L CB 1.221 43.342 42.059 0.104 0.000 1.184 177 L HN 0.437 nan 8.230 nan 0.000 0.429 178 V N 6.921 127.059 119.914 0.373 0.000 2.398 178 V HA 0.448 4.568 4.120 0.000 0.000 0.286 178 V C -0.062 176.379 176.094 0.577 0.000 1.026 178 V CA -0.438 62.134 62.300 0.452 0.000 0.868 178 V CB 1.570 33.709 31.823 0.526 0.000 0.982 178 V HN 0.610 nan 8.190 nan 0.000 0.443 179 L N 5.605 127.099 121.223 0.453 0.000 2.346 179 L HA 0.738 5.078 4.340 0.000 0.000 0.276 179 L C -0.419 176.716 176.870 0.442 0.000 1.006 179 L CA -0.147 54.895 54.840 0.335 0.000 0.817 179 L CB 1.625 43.765 42.059 0.134 0.000 1.272 179 L HN 0.882 nan 8.230 nan 0.000 0.421 180 W N 2.058 123.471 121.300 0.188 0.000 3.483 180 W HA 0.952 5.612 4.660 0.000 0.000 0.378 180 W C -0.586 175.973 176.519 0.067 0.000 1.097 180 W CA -0.933 56.439 57.345 0.046 0.000 1.075 180 W CB 1.131 30.607 29.460 0.026 0.000 1.534 180 W HN 0.648 nan 8.180 nan 0.000 0.610 181 G N 0.595 109.461 108.800 0.109 0.000 2.556 181 G HA2 0.468 4.428 3.960 0.000 0.000 0.294 181 G HA3 0.468 4.428 3.960 0.000 0.000 0.294 181 G C -2.561 172.228 174.900 -0.185 0.000 1.516 181 G CA -0.922 44.013 45.100 -0.274 0.000 0.824 181 G HN 0.911 nan 8.290 nan 0.000 0.535 182 I N 0.334 120.749 120.570 -0.259 0.000 2.797 182 I HA 0.619 4.789 4.170 0.000 0.000 0.307 182 I C -0.797 175.045 176.117 -0.457 0.000 1.033 182 I CA -1.175 59.996 61.300 -0.214 0.000 1.071 182 I CB 2.330 40.297 38.000 -0.056 0.000 1.255 182 I HN 0.689 nan 8.210 nan 0.000 0.445 183 H N 5.440 124.221 119.070 -0.482 0.000 2.529 183 H HA 0.379 4.935 4.556 0.000 0.000 0.348 183 H C -1.437 173.717 175.328 -0.289 0.000 1.079 183 H CA -0.766 54.999 56.048 -0.471 0.000 1.198 183 H CB 1.110 30.658 29.762 -0.357 0.000 1.521 183 H HN 0.560 nan 8.280 nan 0.000 0.514 184 H N 6.390 125.215 119.070 -0.408 0.000 2.690 184 H HA 0.214 4.770 4.556 0.000 0.000 0.280 184 H C -2.270 172.777 175.328 -0.468 0.000 1.138 184 H CA -2.333 53.505 56.048 -0.349 0.000 1.241 184 H CB 0.864 30.555 29.762 -0.119 0.000 1.394 184 H HN 0.535 nan 8.280 nan 0.000 0.489 185 P HA -0.077 nan 4.420 nan 0.000 0.271 185 P C 0.592 177.918 177.300 0.044 0.000 1.238 185 P CA -0.044 63.009 63.100 -0.077 0.000 0.794 185 P CB 1.236 32.986 31.700 0.083 0.000 0.959 186 N N -0.738 118.023 118.700 0.101 0.000 2.294 186 N HA 0.013 4.753 4.740 0.000 0.000 0.186 186 N C -0.379 175.169 175.510 0.063 0.000 1.107 186 N CA 0.127 53.224 53.050 0.078 0.000 0.884 186 N CB -0.194 38.345 38.487 0.087 0.000 1.030 186 N HN 0.384 nan 8.380 nan 0.000 0.482 187 D N -2.254 118.191 120.400 0.075 0.000 2.579 187 D HA 0.608 5.248 4.640 0.000 0.000 0.257 187 D C 0.553 176.894 176.300 0.068 0.000 1.176 187 D CA -0.675 53.362 54.000 0.061 0.000 0.914 187 D CB 1.094 41.928 40.800 0.057 0.000 1.431 187 D HN 0.004 nan 8.370 nan 0.000 0.454 188 A N 0.574 123.427 122.820 0.054 0.000 1.908 188 A HA 0.076 4.396 4.320 0.000 0.000 0.218 188 A C 2.164 179.788 177.584 0.067 0.000 1.181 188 A CA 2.505 54.575 52.037 0.056 0.000 0.627 188 A CB -1.413 17.611 19.000 0.041 0.000 0.818 188 A HN 0.758 nan 8.150 nan 0.000 0.445 189 A N -0.368 122.488 122.820 0.060 0.000 1.865 189 A HA -0.233 4.087 4.320 0.000 0.000 0.217 189 A C 1.995 179.624 177.584 0.075 0.000 1.191 189 A CA 2.040 54.111 52.037 0.057 0.000 0.623 189 A CB -0.728 18.299 19.000 0.046 0.000 0.826 189 A HN 0.671 nan 8.150 nan 0.000 0.444 190 E N -0.939 119.319 120.200 0.095 0.000 2.048 190 E HA -0.362 3.988 4.350 0.000 0.000 0.202 190 E C 2.209 178.915 176.600 0.175 0.000 1.021 190 E CA 1.968 58.449 56.400 0.135 0.000 0.825 190 E CB -0.192 29.612 29.700 0.174 0.000 0.756 190 E HN 0.596 nan 8.360 nan 0.000 0.454 191 Q N 0.213 120.133 119.800 0.200 0.000 1.967 191 Q HA -0.201 4.140 4.340 0.000 0.000 0.210 191 Q C 2.154 178.298 176.000 0.241 0.000 1.005 191 Q CA 3.054 59.026 55.803 0.281 0.000 0.862 191 Q CB -1.060 27.782 28.738 0.173 0.000 0.939 191 Q HN 0.316 nan 8.270 nan 0.000 0.417 192 T N 0.843 115.481 114.554 0.139 0.000 2.653 192 T HA -0.256 4.094 4.350 0.000 0.000 0.268 192 T C 1.654 176.391 174.700 0.061 0.000 1.035 192 T CA 1.921 64.079 62.100 0.097 0.000 1.154 192 T CB -0.409 68.498 68.868 0.065 0.000 0.862 192 T HN 0.442 nan 8.240 nan 0.000 0.441 193 K N 0.452 120.872 120.400 0.033 0.000 2.009 193 K HA -0.091 4.229 4.320 0.000 0.000 0.210 193 K C 2.165 178.706 176.600 -0.098 0.000 1.049 193 K CA 1.446 57.720 56.287 -0.023 0.000 0.929 193 K CB -0.268 32.217 32.500 -0.025 0.000 0.714 193 K HN 0.279 nan 8.250 nan 0.000 0.440 194 L N -0.963 120.144 121.223 -0.195 0.000 2.162 194 L HA -0.057 4.283 4.340 0.000 0.000 0.205 194 L C 1.409 177.971 176.870 -0.514 0.000 1.086 194 L CA 0.870 55.397 54.840 -0.521 0.000 0.778 194 L CB 0.002 41.529 42.059 -0.886 0.000 0.928 194 L HN 0.226 nan 8.230 nan 0.000 0.446 195 Y N -2.722 117.667 120.300 0.149 0.000 2.471 195 Y HA 0.187 4.737 4.550 0.000 0.000 0.249 195 Y C 1.672 177.682 175.900 0.183 0.000 1.116 195 Y CA -0.025 58.221 58.100 0.244 0.000 1.240 195 Y CB 0.523 39.041 38.460 0.096 0.000 1.251 195 Y HN -0.003 nan 8.280 nan 0.000 0.527 196 Q N 0.310 120.235 119.800 0.208 0.000 2.277 196 Q HA -0.256 4.084 4.340 0.000 0.000 0.185 196 Q C -0.578 175.493 176.000 0.118 0.000 2.894 196 Q CA 1.825 57.711 55.803 0.138 0.000 0.247 196 Q CB -1.471 27.349 28.738 0.137 0.000 0.351 196 Q HN 0.434 nan 8.270 nan 0.000 0.392 197 N N 2.502 121.265 118.700 0.105 0.000 2.357 197 N HA 0.003 4.744 4.740 0.000 0.000 0.257 197 N C -1.896 173.641 175.510 0.044 0.000 1.250 197 N CA 0.565 53.644 53.050 0.048 0.000 0.862 197 N CB 0.640 39.119 38.487 -0.012 0.000 1.066 197 N HN 0.464 nan 8.380 nan 0.000 0.468 198 P HA -0.010 nan 4.420 nan 0.000 0.222 198 P C -0.115 177.198 177.300 0.021 0.000 1.157 198 P CA 0.840 63.962 63.100 0.038 0.000 0.816 198 P CB 0.238 31.960 31.700 0.036 0.000 0.813 199 T N -0.582 113.983 114.554 0.018 0.000 2.821 199 T HA 0.531 4.881 4.350 0.000 0.000 0.307 199 T C 0.055 174.774 174.700 0.032 0.000 1.034 199 T CA -0.515 61.597 62.100 0.021 0.000 0.953 199 T CB 0.871 69.754 68.868 0.025 0.000 0.968 199 T HN 0.047 nan 8.240 nan 0.000 0.462 200 T N 0.622 115.176 114.554 0.001 0.000 2.927 200 T HA 0.852 5.202 4.350 0.000 0.000 0.286 200 T C -0.937 173.799 174.700 0.059 0.000 1.040 200 T CA -1.040 61.022 62.100 -0.063 0.000 1.010 200 T CB 1.411 70.129 68.868 -0.250 0.000 1.177 200 T HN 0.847 nan 8.240 nan 0.000 0.546 201 Y N -1.917 118.291 120.300 -0.154 0.000 2.677 201 Y HA 0.754 5.304 4.550 0.000 0.000 0.334 201 Y C -2.274 173.539 175.900 -0.146 0.000 1.196 201 Y CA -1.820 56.207 58.100 -0.122 0.000 1.059 201 Y CB 0.865 39.267 38.460 -0.097 0.000 1.315 201 Y HN 0.682 nan 8.280 nan 0.000 0.455 202 I N 2.724 123.294 120.570 -0.000 0.000 2.466 202 I HA 0.539 4.709 4.170 0.000 0.000 0.289 202 I C -0.892 175.276 176.117 0.085 0.000 1.026 202 I CA -0.896 60.364 61.300 -0.067 0.000 1.078 202 I CB 2.425 40.427 38.000 0.004 0.000 1.249 202 I HN 0.720 nan 8.210 nan 0.000 0.429 203 S N 5.684 121.432 115.700 0.081 0.000 2.566 203 S HA 0.748 5.218 4.470 0.000 0.000 0.324 203 S C -0.652 173.906 174.600 -0.070 0.000 1.081 203 S CA -0.666 57.559 58.200 0.043 0.000 1.105 203 S CB 1.170 64.423 63.200 0.088 0.000 0.981 203 S HN 0.282 nan 8.310 nan 0.000 0.464 204 V N 2.444 122.281 119.914 -0.129 0.000 2.483 204 V HA 0.929 5.049 4.120 0.000 0.000 0.295 204 V C 0.680 176.624 176.094 -0.249 0.000 1.035 204 V CA -0.384 61.726 62.300 -0.316 0.000 0.896 204 V CB 1.454 32.999 31.823 -0.464 0.000 0.986 204 V HN 1.136 nan 8.190 nan 0.000 0.447 205 G N 1.606 110.219 108.800 -0.311 0.000 2.740 205 G HA2 0.690 4.651 3.960 0.000 0.000 0.296 205 G HA3 0.690 4.651 3.960 0.000 0.000 0.296 205 G C -0.643 174.143 174.900 -0.189 0.000 1.439 205 G CA 0.128 45.111 45.100 -0.195 0.000 1.066 205 G HN 0.950 nan 8.290 nan 0.000 0.527 206 T N -2.012 112.473 114.554 -0.115 0.000 2.645 206 T HA 0.590 4.940 4.350 0.000 0.000 0.273 206 T C 1.941 176.614 174.700 -0.044 0.000 0.960 206 T CA 0.712 62.766 62.100 -0.076 0.000 1.051 206 T CB 1.010 69.853 68.868 -0.041 0.000 1.366 206 T HN 1.020 nan 8.240 nan 0.000 0.536 207 S N 0.346 116.031 115.700 -0.025 0.000 2.387 207 S HA -0.145 4.326 4.470 0.000 0.000 0.230 207 S C 1.882 176.478 174.600 -0.006 0.000 1.035 207 S CA 2.038 60.230 58.200 -0.014 0.000 1.014 207 S CB -1.507 61.691 63.200 -0.004 0.000 0.836 207 S HN 1.140 nan 8.310 nan 0.000 0.466 208 T N -2.161 112.396 114.554 0.004 0.000 3.001 208 T HA 0.423 4.774 4.350 0.000 0.000 0.251 208 T C 0.159 174.864 174.700 0.008 0.000 1.040 208 T CA -0.471 61.636 62.100 0.011 0.000 0.985 208 T CB -0.196 68.689 68.868 0.028 0.000 1.011 208 T HN 0.227 nan 8.240 nan 0.000 0.509 209 L N 2.980 124.203 121.223 -0.000 0.000 2.275 209 L HA 0.670 5.010 4.340 0.000 0.000 0.288 209 L C -0.689 176.163 176.870 -0.031 0.000 1.046 209 L CA -0.500 54.338 54.840 -0.004 0.000 0.805 209 L CB 1.265 43.333 42.059 0.015 0.000 1.193 209 L HN 0.145 nan 8.230 nan 0.000 0.426 210 N N 3.826 122.513 118.700 -0.022 0.000 2.841 210 N HA 0.258 4.998 4.740 0.000 0.000 0.257 210 N C -1.257 174.233 175.510 -0.033 0.000 1.396 210 N CA -0.361 52.668 53.050 -0.034 0.000 0.823 210 N CB 0.519 38.990 38.487 -0.027 0.000 1.162 210 N HN 0.725 nan 8.380 nan 0.000 0.503 211 Q N 1.516 121.289 119.800 -0.044 0.000 2.306 211 Q HA 0.550 4.890 4.340 0.000 0.000 0.265 211 Q C -1.073 174.899 176.000 -0.047 0.000 1.022 211 Q CA -0.813 54.964 55.803 -0.043 0.000 0.853 211 Q CB 1.417 30.141 28.738 -0.024 0.000 1.327 211 Q HN 0.362 nan 8.270 nan 0.000 0.449 212 R N 3.739 124.212 120.500 -0.044 0.000 2.631 212 R HA 0.369 4.709 4.340 0.000 0.000 0.289 212 R C -1.560 174.730 176.300 -0.017 0.000 1.303 212 R CA -0.217 55.871 56.100 -0.020 0.000 0.989 212 R CB 0.732 31.004 30.300 -0.046 0.000 1.208 212 R HN 0.616 nan 8.270 nan 0.000 0.461 213 L N 2.954 124.174 121.223 -0.004 0.000 2.379 213 L HA 0.689 5.029 4.340 0.000 0.000 0.269 213 L C -0.313 176.593 176.870 0.060 0.000 1.084 213 L CA -1.079 53.759 54.840 -0.004 0.000 0.802 213 L CB 1.748 43.776 42.059 -0.052 0.000 1.175 213 L HN 0.246 nan 8.230 nan 0.000 0.448 214 V N 3.243 123.197 119.914 0.065 0.000 2.623 214 V HA 0.507 4.627 4.120 0.000 0.000 0.304 214 V C -2.376 173.760 176.094 0.070 0.000 1.054 214 V CA -1.844 60.492 62.300 0.061 0.000 0.882 214 V CB 2.394 34.236 31.823 0.032 0.000 1.002 214 V HN 0.537 nan 8.190 nan 0.000 0.424 215 P HA 0.273 nan 4.420 nan 0.000 0.268 215 P C -1.054 176.236 177.300 -0.017 0.000 1.208 215 P CA 0.031 63.215 63.100 0.141 0.000 0.777 215 P CB 0.265 31.983 31.700 0.028 0.000 0.875 216 R N 2.402 122.805 120.500 -0.162 0.000 2.487 216 R HA 0.369 4.709 4.340 0.000 0.000 0.288 216 R C -0.646 175.554 176.300 -0.166 0.000 1.394 216 R CA -0.402 55.528 56.100 -0.284 0.000 1.155 216 R CB 0.220 30.173 30.300 -0.577 0.000 1.156 216 R HN 0.487 nan 8.270 nan 0.000 0.553 217 I N 3.421 123.951 120.570 -0.066 0.000 2.363 217 I HA 0.321 4.491 4.170 0.000 0.000 0.292 217 I C 0.391 176.496 176.117 -0.019 0.000 1.075 217 I CA 0.097 61.386 61.300 -0.019 0.000 1.333 217 I CB 1.084 39.087 38.000 0.005 0.000 1.415 217 I HN 0.571 nan 8.210 nan 0.000 0.502 218 A N 4.775 127.591 122.820 -0.007 0.000 2.535 218 A HA 0.868 5.188 4.320 0.000 0.000 0.296 218 A C -0.664 176.930 177.584 0.018 0.000 1.248 218 A CA -0.516 51.520 52.037 -0.001 0.000 0.686 218 A CB 1.871 20.861 19.000 -0.016 0.000 1.315 218 A HN 0.445 nan 8.150 nan 0.000 0.460 219 T N 1.370 115.934 114.554 0.017 0.000 2.890 219 T HA 0.633 4.983 4.350 0.000 0.000 0.295 219 T C -0.715 173.998 174.700 0.022 0.000 0.993 219 T CA -0.495 61.620 62.100 0.024 0.000 0.979 219 T CB 0.578 69.459 68.868 0.023 0.000 0.967 219 T HN 0.799 nan 8.240 nan 0.000 0.441 220 R N 0.637 121.154 120.500 0.027 0.000 2.739 220 R HA 0.687 5.027 4.340 0.000 0.000 0.271 220 R C -0.737 175.576 176.300 0.022 0.000 1.010 220 R CA -1.068 55.046 56.100 0.024 0.000 0.897 220 R CB 0.748 31.064 30.300 0.027 0.000 1.236 220 R HN 0.477 nan 8.270 nan 0.000 0.466 221 S N 1.014 116.725 115.700 0.018 0.000 2.593 221 S HA -0.076 4.394 4.470 0.000 0.000 0.303 221 S C -0.090 174.516 174.600 0.010 0.000 1.267 221 S CA -0.076 58.132 58.200 0.014 0.000 1.047 221 S CB 0.165 63.373 63.200 0.013 0.000 0.777 221 S HN 0.430 nan 8.310 nan 0.000 0.498 222 K N 1.917 122.322 120.400 0.008 0.000 2.315 222 K HA 0.277 4.597 4.320 0.000 0.000 0.291 222 K C -1.000 175.596 176.600 -0.007 0.000 1.074 222 K CA -0.180 56.107 56.287 -0.001 0.000 0.936 222 K CB 0.325 32.828 32.500 0.005 0.000 1.049 222 K HN 0.371 nan 8.250 nan 0.000 0.471 223 V N 4.637 124.538 119.914 -0.021 0.000 2.370 223 V HA 0.081 4.201 4.120 0.000 0.000 0.283 223 V C -0.011 176.056 176.094 -0.044 0.000 1.023 223 V CA -0.739 61.548 62.300 -0.022 0.000 0.857 223 V CB 1.210 33.023 31.823 -0.016 0.000 0.985 223 V HN 0.881 nan 8.190 nan 0.000 0.443 224 N N 4.074 122.759 118.700 -0.025 0.000 2.735 224 N HA -0.201 4.539 4.740 0.000 0.000 0.248 224 N C 1.207 176.701 175.510 -0.026 0.000 1.083 224 N CA 1.542 54.578 53.050 -0.023 0.000 0.703 224 N CB -1.167 37.301 38.487 -0.031 0.000 1.005 224 N HN 1.419 nan 8.380 nan 0.000 0.550 225 G N -1.953 106.837 108.800 -0.016 0.000 2.200 225 G HA2 -0.385 3.575 3.960 0.000 0.000 0.268 225 G HA3 -0.385 3.575 3.960 0.000 0.000 0.268 225 G C 0.042 174.934 174.900 -0.013 0.000 0.986 225 G CA 1.041 46.138 45.100 -0.004 0.000 0.677 225 G HN 0.539 nan 8.290 nan 0.000 0.532 226 Q N -0.522 119.239 119.800 -0.064 0.000 2.256 226 Q HA 0.778 5.118 4.340 0.000 0.000 0.257 226 Q C 0.985 176.940 176.000 -0.075 0.000 0.936 226 Q CA -0.007 55.726 55.803 -0.116 0.000 0.903 226 Q CB 1.728 30.236 28.738 -0.382 0.000 1.263 226 Q HN 0.055 nan 8.270 nan 0.000 0.440 227 S N 0.332 116.032 115.700 -0.002 0.000 2.506 227 S HA 0.301 4.771 4.470 0.000 0.000 0.219 227 S C 0.556 175.202 174.600 0.076 0.000 1.031 227 S CA 0.296 58.518 58.200 0.038 0.000 0.911 227 S CB 0.433 63.670 63.200 0.063 0.000 0.812 227 S HN 0.738 nan 8.310 nan 0.000 0.497 228 G N 1.295 110.179 108.800 0.141 0.000 2.508 228 G HA2 0.567 4.527 3.960 0.000 0.000 0.278 228 G HA3 0.567 4.527 3.960 0.000 0.000 0.278 228 G C -0.625 174.411 174.900 0.227 0.000 1.389 228 G CA -0.425 44.824 45.100 0.248 0.000 1.050 228 G HN 0.171 nan 8.290 nan 0.000 0.522 229 R N -0.620 120.098 120.500 0.364 0.000 2.535 229 R HA 0.262 4.602 4.340 0.000 0.000 0.274 229 R C -0.885 175.535 176.300 0.199 0.000 1.090 229 R CA -0.814 55.468 56.100 0.303 0.000 0.930 229 R CB 1.749 32.181 30.300 0.219 0.000 1.223 229 R HN 0.382 nan 8.270 nan 0.000 0.441 230 M N 1.461 121.172 119.600 0.185 0.000 2.274 230 M HA 0.349 4.829 4.480 0.000 0.000 0.344 230 M C 0.264 176.330 176.300 -0.389 0.000 1.161 230 M CA -0.058 55.047 55.300 -0.324 0.000 1.126 230 M CB 0.705 33.035 32.600 -0.448 0.000 1.522 230 M HN 0.480 nan 8.290 nan 0.000 0.461 231 E N 2.421 122.247 120.200 -0.624 0.000 2.402 231 E HA 0.399 4.749 4.350 0.000 0.000 0.244 231 E C -1.712 174.585 176.600 -0.504 0.000 0.945 231 E CA -0.181 55.998 56.400 -0.368 0.000 0.774 231 E CB 0.840 30.513 29.700 -0.045 0.000 1.296 231 E HN 0.409 nan 8.360 nan 0.000 0.414 232 F N 3.324 122.961 119.950 -0.521 0.000 2.396 232 F HA 0.426 4.953 4.527 0.000 0.000 0.343 232 F C 0.084 175.411 175.800 -0.789 0.000 1.104 232 F CA -0.184 57.411 58.000 -0.675 0.000 1.161 232 F CB 0.601 38.960 39.000 -1.067 0.000 1.146 232 F HN 0.349 nan 8.300 nan 0.000 0.522 233 F N 1.612 121.201 119.950 -0.602 0.000 2.613 233 F HA 0.613 5.140 4.527 0.000 0.000 0.342 233 F C -0.543 174.762 175.800 -0.825 0.000 1.066 233 F CA -1.186 56.372 58.000 -0.738 0.000 1.002 233 F CB 1.717 40.144 39.000 -0.954 0.000 1.319 233 F HN 0.473 nan 8.300 nan 0.000 0.495 234 W N -0.462 120.517 121.300 -0.535 0.000 3.275 234 W HA 0.624 5.284 4.660 0.000 0.000 0.306 234 W C -2.002 174.564 176.519 0.079 0.000 1.259 234 W CA -0.899 56.293 57.345 -0.254 0.000 1.194 234 W CB 1.164 30.654 29.460 0.051 0.000 1.375 234 W HN 0.589 nan 8.180 nan 0.000 0.564 235 T N 1.172 116.114 114.554 0.645 0.000 2.816 235 T HA 0.622 4.972 4.350 0.000 0.000 0.299 235 T C -1.742 173.311 174.700 0.588 0.000 1.230 235 T CA -0.430 61.992 62.100 0.536 0.000 1.007 235 T CB 2.084 71.232 68.868 0.468 0.000 1.289 235 T HN 0.311 nan 8.240 nan 0.000 0.508 236 I N 2.515 123.356 120.570 0.451 0.000 2.377 236 I HA 0.541 4.711 4.170 0.000 0.000 0.293 236 I C -0.863 175.411 176.117 0.263 0.000 0.987 236 I CA -0.566 60.947 61.300 0.354 0.000 1.185 236 I CB 1.570 39.764 38.000 0.323 0.000 1.341 236 I HN 0.381 nan 8.210 nan 0.000 0.455 237 L N 7.757 129.123 121.223 0.238 0.000 2.265 237 L HA 0.438 4.778 4.340 0.000 0.000 0.289 237 L C -0.058 176.901 176.870 0.148 0.000 1.033 237 L CA -0.420 54.530 54.840 0.184 0.000 0.814 237 L CB 0.317 42.500 42.059 0.206 0.000 1.203 237 L HN 0.391 nan 8.230 nan 0.000 0.423 238 K N 5.356 125.823 120.400 0.110 0.000 2.380 238 K HA 0.178 4.498 4.320 0.000 0.000 0.267 238 K C -2.339 174.302 176.600 0.068 0.000 0.990 238 K CA -1.437 54.901 56.287 0.086 0.000 0.946 238 K CB 0.015 32.553 32.500 0.064 0.000 0.937 238 K HN 0.370 nan 8.250 nan 0.000 0.491 239 P HA 0.133 nan 4.420 nan 0.000 0.274 239 P C -0.305 177.006 177.300 0.018 0.000 1.291 239 P CA 0.193 63.320 63.100 0.046 0.000 0.815 239 P CB 0.290 32.020 31.700 0.050 0.000 0.897 240 N N 0.479 119.175 118.700 -0.007 0.000 3.102 240 N HA -0.101 4.639 4.740 0.000 0.000 0.228 240 N C -0.608 174.881 175.510 -0.034 0.000 0.990 240 N CA 0.603 53.636 53.050 -0.029 0.000 0.969 240 N CB -0.993 37.486 38.487 -0.014 0.000 1.081 240 N HN 0.438 nan 8.380 nan 0.000 0.541 241 D N 0.160 120.542 120.400 -0.029 0.000 2.374 241 D HA 0.811 5.451 4.640 0.000 0.000 0.239 241 D C -0.786 175.479 176.300 -0.057 0.000 0.991 241 D CA -0.168 53.815 54.000 -0.029 0.000 0.960 241 D CB 1.687 42.489 40.800 0.002 0.000 1.284 241 D HN 0.224 nan 8.370 nan 0.000 0.512 242 A N 1.856 124.639 122.820 -0.062 0.000 2.374 242 A HA 0.554 4.875 4.320 0.000 0.000 0.305 242 A C -0.924 176.611 177.584 -0.080 0.000 1.053 242 A CA -0.702 51.285 52.037 -0.083 0.000 0.726 242 A CB 0.696 19.636 19.000 -0.100 0.000 1.229 242 A HN 0.616 nan 8.150 nan 0.000 0.431 243 I N 2.311 122.834 120.570 -0.079 0.000 2.395 243 I HA 0.255 4.425 4.170 0.000 0.000 0.289 243 I C -0.589 175.365 176.117 -0.273 0.000 1.023 243 I CA -0.488 60.680 61.300 -0.220 0.000 1.350 243 I CB 0.655 38.488 38.000 -0.279 0.000 1.409 243 I HN 0.619 nan 8.210 nan 0.000 0.507 244 N N 8.085 126.574 118.700 -0.351 0.000 2.851 244 N HA 0.261 5.001 4.740 0.000 0.000 0.248 244 N C -1.048 174.310 175.510 -0.254 0.000 1.221 244 N CA -0.307 52.608 53.050 -0.225 0.000 0.847 244 N CB 0.659 39.071 38.487 -0.125 0.000 1.150 244 N HN 0.407 nan 8.380 nan 0.000 0.507 245 F N 1.330 121.216 119.950 -0.106 0.000 2.553 245 F HA 0.063 4.590 4.527 0.000 0.000 0.356 245 F C 1.166 176.845 175.800 -0.200 0.000 1.142 245 F CA 0.307 58.206 58.000 -0.169 0.000 1.322 245 F CB 0.734 39.723 39.000 -0.018 0.000 1.126 245 F HN 0.290 nan 8.300 nan 0.000 0.599 246 E N 1.801 121.934 120.200 -0.111 0.000 2.397 246 E HA 0.433 4.783 4.350 0.000 0.000 0.293 246 E C -1.742 174.626 176.600 -0.387 0.000 0.930 246 E CA -0.456 55.839 56.400 -0.175 0.000 0.793 246 E CB 1.628 31.306 29.700 -0.036 0.000 1.259 246 E HN 0.518 nan 8.360 nan 0.000 0.406 247 S N 2.402 117.804 115.700 -0.497 0.000 2.547 247 S HA 0.309 4.779 4.470 0.000 0.000 0.270 247 S C -0.850 173.432 174.600 -0.530 0.000 1.150 247 S CA -0.506 57.279 58.200 -0.690 0.000 0.850 247 S CB 0.970 63.682 63.200 -0.813 0.000 1.118 247 S HN 0.673 nan 8.310 nan 0.000 0.461 248 N N 1.633 119.889 118.700 -0.741 0.000 2.203 248 N HA 0.380 5.120 4.740 0.000 0.000 0.207 248 N C 0.307 175.131 175.510 -1.143 0.000 1.130 248 N CA 0.415 53.104 53.050 -0.602 0.000 0.861 248 N CB 0.828 39.071 38.487 -0.407 0.000 1.005 248 N HN 0.999 nan 8.380 nan 0.000 0.507 249 G N -0.090 108.023 108.800 -1.144 0.000 2.352 249 G HA2 0.243 4.203 3.960 0.000 0.000 0.305 249 G HA3 0.243 4.203 3.960 0.000 0.000 0.305 249 G C -0.736 173.712 174.900 -0.753 0.000 1.537 249 G CA -0.313 44.058 45.100 -1.216 0.000 0.959 249 G HN 0.071 nan 8.290 nan 0.000 0.668 250 N N -2.252 115.853 118.700 -0.991 0.000 2.980 250 N HA -0.196 4.545 4.740 0.000 0.000 0.219 250 N C 0.232 175.697 175.510 -0.075 0.000 0.883 250 N CA 1.213 53.871 53.050 -0.653 0.000 1.018 250 N CB -1.112 37.082 38.487 -0.489 0.000 1.041 250 N HN 0.863 nan 8.380 nan 0.000 0.592 251 F N 2.946 122.800 119.950 -0.159 0.000 2.578 251 F HA 0.172 4.699 4.527 0.000 0.000 0.381 251 F C 0.568 176.337 175.800 -0.051 0.000 1.069 251 F CA -0.672 57.267 58.000 -0.101 0.000 1.231 251 F CB 0.278 39.200 39.000 -0.130 0.000 1.086 251 F HN 0.000 nan 8.300 nan 0.000 0.564 252 I N 7.128 127.464 120.570 -0.392 0.000 2.377 252 I HA 0.275 4.446 4.170 0.000 0.000 0.282 252 I C 0.543 176.247 176.117 -0.688 0.000 1.091 252 I CA -0.534 60.545 61.300 -0.368 0.000 1.207 252 I CB -0.453 37.412 38.000 -0.225 0.000 1.429 252 I HN 0.560 nan 8.210 nan 0.000 0.491 253 A N 8.078 130.339 122.820 -0.931 0.000 2.406 253 A HA 0.493 4.813 4.320 0.000 0.000 0.243 253 A C -2.248 175.106 177.584 -0.383 0.000 1.082 253 A CA -0.766 50.660 52.037 -1.019 0.000 0.786 253 A CB -0.406 18.295 19.000 -0.499 0.000 1.029 253 A HN 0.386 nan 8.150 nan 0.000 0.495 254 P HA 0.098 nan 4.420 nan 0.000 0.268 254 P C 0.307 177.576 177.300 -0.053 0.000 1.208 254 P CA 0.233 63.287 63.100 -0.076 0.000 0.777 254 P CB 0.762 32.450 31.700 -0.020 0.000 0.875 255 E N 0.782 120.923 120.200 -0.100 0.000 2.564 255 E HA 0.064 4.414 4.350 0.000 0.000 0.203 255 E C -0.386 175.884 176.600 -0.550 0.000 0.867 255 E CA 0.198 56.414 56.400 -0.306 0.000 1.250 255 E CB 0.335 29.841 29.700 -0.323 0.000 1.215 255 E HN 0.401 nan 8.360 nan 0.000 0.566 256 Y N -0.003 120.227 120.300 -0.116 0.000 2.528 256 Y HA 0.718 5.268 4.550 0.000 0.000 0.335 256 Y C -0.025 175.724 175.900 -0.252 0.000 1.093 256 Y CA -0.814 57.159 58.100 -0.213 0.000 1.134 256 Y CB 2.079 40.376 38.460 -0.271 0.000 1.253 256 Y HN 0.037 nan 8.280 nan 0.000 0.478 257 A N 0.584 123.317 122.820 -0.145 0.000 2.566 257 A HA 0.780 5.100 4.320 0.000 0.000 0.292 257 A C -2.300 175.098 177.584 -0.310 0.000 1.112 257 A CA -0.799 51.138 52.037 -0.166 0.000 0.707 257 A CB 0.889 19.873 19.000 -0.027 0.000 1.302 257 A HN 0.667 nan 8.150 nan 0.000 0.409 258 Y N 0.893 121.111 120.300 -0.136 0.000 2.331 258 Y HA 0.471 5.021 4.550 0.000 0.000 0.338 258 Y C 0.508 176.400 175.900 -0.014 0.000 0.992 258 Y CA -0.183 57.792 58.100 -0.209 0.000 1.121 258 Y CB 1.690 39.672 38.460 -0.796 0.000 1.184 258 Y HN 0.577 nan 8.280 nan 0.000 0.469 259 K N 3.515 124.048 120.400 0.222 0.000 2.276 259 K HA 0.405 4.725 4.320 0.000 0.000 0.283 259 K C -0.744 176.057 176.600 0.336 0.000 1.044 259 K CA -0.220 56.202 56.287 0.225 0.000 0.944 259 K CB 0.816 33.404 32.500 0.147 0.000 1.012 259 K HN 0.574 nan 8.250 nan 0.000 0.472 260 I N 3.168 123.917 120.570 0.298 0.000 2.395 260 I HA 0.059 4.229 4.170 0.000 0.000 0.289 260 I C -0.363 175.818 176.117 0.107 0.000 1.023 260 I CA -0.500 60.961 61.300 0.268 0.000 1.350 260 I CB 1.232 39.372 38.000 0.233 0.000 1.409 260 I HN 0.248 nan 8.210 nan 0.000 0.507 261 V N 6.568 126.491 119.914 0.016 0.000 2.260 261 V HA 0.163 4.284 4.120 0.000 0.000 0.263 261 V C 0.788 176.831 176.094 -0.084 0.000 1.036 261 V CA -0.755 61.531 62.300 -0.024 0.000 0.874 261 V CB 0.337 32.152 31.823 -0.014 0.000 1.116 261 V HN 0.700 nan 8.190 nan 0.000 0.454 262 K N 2.472 122.834 120.400 -0.062 0.000 2.914 262 K HA 0.021 4.341 4.320 0.000 0.000 0.246 262 K C 1.299 177.837 176.600 -0.103 0.000 0.949 262 K CA -0.118 56.117 56.287 -0.086 0.000 1.136 262 K CB 0.007 32.488 32.500 -0.030 0.000 0.976 262 K HN 0.411 nan 8.250 nan 0.000 0.473 263 K N 0.570 120.891 120.400 -0.131 0.000 2.587 263 K HA -0.151 4.169 4.320 0.000 0.000 0.196 263 K C 0.886 177.421 176.600 -0.108 0.000 1.046 263 K CA 0.905 57.121 56.287 -0.118 0.000 0.930 263 K CB -1.119 31.296 32.500 -0.143 0.000 0.771 263 K HN 0.597 nan 8.250 nan 0.000 0.492 264 G N 2.462 111.197 108.800 -0.109 0.000 3.016 264 G HA2 -0.261 3.699 3.960 0.000 0.000 0.518 264 G HA3 -0.261 3.699 3.960 0.000 0.000 0.518 264 G C -0.824 174.036 174.900 -0.066 0.000 1.586 264 G CA -0.077 44.976 45.100 -0.077 0.000 1.051 264 G HN 0.432 nan 8.290 nan 0.000 0.572 265 D N -1.486 118.887 120.400 -0.044 0.000 4.520 265 D HA 0.118 4.758 4.640 0.000 0.000 0.245 265 D C -0.036 176.269 176.300 0.007 0.000 1.068 265 D CA 1.671 55.659 54.000 -0.021 0.000 1.211 265 D CB -1.418 39.370 40.800 -0.020 0.000 0.818 265 D HN 1.377 nan 8.370 nan 0.000 0.392 266 S N -0.382 115.337 115.700 0.031 0.000 2.615 266 S HA 0.782 5.252 4.470 0.000 0.000 0.268 266 S C -1.133 173.505 174.600 0.062 0.000 1.146 266 S CA -0.028 58.236 58.200 0.107 0.000 0.818 266 S CB 2.072 65.386 63.200 0.191 0.000 1.111 266 S HN 0.424 nan 8.310 nan 0.000 0.465 267 T N 1.503 116.107 114.554 0.083 0.000 2.841 267 T HA 0.613 4.963 4.350 0.000 0.000 0.296 267 T C -0.960 173.753 174.700 0.021 0.000 1.166 267 T CA -0.659 61.453 62.100 0.019 0.000 1.007 267 T CB 0.922 69.778 68.868 -0.019 0.000 1.253 267 T HN 0.538 nan 8.240 nan 0.000 0.511 268 I N 2.294 122.847 120.570 -0.028 0.000 2.315 268 I HA 0.435 4.605 4.170 0.000 0.000 0.291 268 I C 0.318 176.408 176.117 -0.045 0.000 1.006 268 I CA -0.656 60.612 61.300 -0.054 0.000 1.265 268 I CB 0.849 38.793 38.000 -0.094 0.000 1.387 268 I HN 0.567 nan 8.210 nan 0.000 0.475 269 M N 5.158 124.739 119.600 -0.032 0.000 2.777 269 M HA 0.655 5.135 4.480 0.000 0.000 0.307 269 M C -1.279 174.991 176.300 -0.051 0.000 1.228 269 M CA -0.836 54.429 55.300 -0.058 0.000 0.871 269 M CB 2.086 34.621 32.600 -0.109 0.000 1.721 269 M HN 0.256 nan 8.290 nan 0.000 0.487 270 K N 1.283 121.649 120.400 -0.057 0.000 2.413 270 K HA 0.637 4.957 4.320 0.000 0.000 0.257 270 K C -1.459 175.123 176.600 -0.031 0.000 0.946 270 K CA -0.530 55.736 56.287 -0.035 0.000 0.823 270 K CB 2.041 34.530 32.500 -0.019 0.000 1.109 270 K HN 0.810 nan 8.250 nan 0.000 0.427 271 S N 1.742 117.430 115.700 -0.021 0.000 2.590 271 S HA 0.095 4.565 4.470 0.000 0.000 0.286 271 S C -0.305 174.294 174.600 -0.002 0.000 1.147 271 S CA -0.551 57.641 58.200 -0.014 0.000 0.963 271 S CB 1.128 64.317 63.200 -0.017 0.000 1.124 271 S HN 0.660 nan 8.310 nan 0.000 0.458 272 E N 2.521 122.724 120.200 0.005 0.000 2.494 272 E HA 0.164 4.515 4.350 0.000 0.000 0.193 272 E C -0.176 176.434 176.600 0.016 0.000 1.074 272 E CA 0.233 56.639 56.400 0.010 0.000 0.867 272 E CB 0.157 29.865 29.700 0.013 0.000 0.924 272 E HN 0.489 nan 8.360 nan 0.000 0.502 273 L N 1.316 122.550 121.223 0.018 0.000 2.395 273 L HA 0.135 4.475 4.340 0.000 0.000 0.269 273 L C 0.746 177.639 176.870 0.039 0.000 1.133 273 L CA -0.028 54.828 54.840 0.026 0.000 0.812 273 L CB 0.936 43.009 42.059 0.025 0.000 1.125 273 L HN 0.005 nan 8.230 nan 0.000 0.452 274 E N 0.312 120.538 120.200 0.043 0.000 2.622 274 E HA 0.106 4.456 4.350 0.000 0.000 0.255 274 E C -1.162 175.501 176.600 0.105 0.000 1.313 274 E CA -0.630 55.812 56.400 0.070 0.000 1.011 274 E CB 0.553 30.288 29.700 0.059 0.000 1.173 274 E HN 0.349 nan 8.360 nan 0.000 0.601 275 Y N -0.408 119.890 120.300 -0.005 0.000 2.397 275 Y HA 0.273 4.823 4.550 0.000 0.000 0.335 275 Y C 0.925 176.826 175.900 0.002 0.000 1.213 275 Y CA 0.410 58.506 58.100 -0.006 0.000 1.391 275 Y CB 1.106 39.552 38.460 -0.024 0.000 1.293 275 Y HN 0.496 nan 8.280 nan 0.000 0.557 276 G N 2.199 110.560 108.800 -0.731 0.000 3.079 276 G HA2 0.003 3.963 3.960 0.000 0.000 0.233 276 G HA3 0.003 3.963 3.960 0.000 0.000 0.233 276 G C -0.228 174.325 174.900 -0.579 0.000 1.062 276 G CA -0.049 44.760 45.100 -0.486 0.000 0.809 276 G HN 0.761 nan 8.290 nan 0.000 0.535 277 N N -0.827 117.186 118.700 -1.146 0.000 2.758 277 N HA -0.163 4.577 4.740 0.000 0.000 0.248 277 N C -0.105 175.255 175.510 -0.249 0.000 1.076 277 N CA 0.946 53.702 53.050 -0.490 0.000 0.696 277 N CB -1.924 36.475 38.487 -0.147 0.000 0.979 277 N HN 0.667 nan 8.380 nan 0.000 0.550 278 c N -2.605 115.832 118.600 -0.270 0.000 3.080 278 c HA 0.831 5.401 4.570 0.000 0.000 0.307 278 c C 0.144 174.217 174.090 -0.029 0.000 1.311 278 c CA -1.429 54.835 56.329 -0.108 0.000 1.533 278 c CB 1.791 44.238 42.510 -0.105 0.000 1.970 278 c HN 0.411 nan 8.230 nan 0.000 0.467 279 N N -0.250 118.449 118.700 -0.003 0.000 2.443 279 N HA 0.841 5.581 4.740 0.000 0.000 0.293 279 N C -0.747 174.771 175.510 0.014 0.000 1.159 279 N CA 0.290 53.354 53.050 0.023 0.000 0.904 279 N CB 2.060 40.561 38.487 0.024 0.000 1.214 279 N HN 1.049 nan 8.380 nan 0.000 0.513 280 T N -0.115 114.454 114.554 0.024 0.000 2.733 280 T HA 0.343 4.693 4.350 0.000 0.000 0.312 280 T C -0.535 174.171 174.700 0.010 0.000 1.590 280 T CA -0.445 61.660 62.100 0.008 0.000 1.005 280 T CB 0.699 69.566 68.868 -0.003 0.000 1.528 280 T HN 0.508 nan 8.240 nan 0.000 0.496 281 K N 0.089 120.485 120.400 -0.007 0.000 2.374 281 K HA 0.399 4.719 4.320 0.000 0.000 0.202 281 K C -0.235 176.347 176.600 -0.030 0.000 1.040 281 K CA -0.045 56.236 56.287 -0.010 0.000 1.085 281 K CB 0.733 33.227 32.500 -0.011 0.000 0.873 281 K HN 0.400 nan 8.250 nan 0.000 0.539 282 c N 1.530 120.099 118.600 -0.052 0.000 2.705 282 c HA 0.359 4.929 4.570 0.000 0.000 0.369 282 c C -1.820 172.190 174.090 -0.133 0.000 1.069 282 c CA -0.525 55.749 56.329 -0.092 0.000 1.260 282 c CB 0.967 43.421 42.510 -0.093 0.000 1.764 282 c HN 0.346 nan 8.230 nan 0.000 0.469 283 Q N 3.032 122.713 119.800 -0.198 0.000 2.337 283 Q HA 0.779 5.119 4.340 0.000 0.000 0.270 283 Q C -0.188 175.612 176.000 -0.333 0.000 1.043 283 Q CA 0.020 55.656 55.803 -0.278 0.000 0.794 283 Q CB 2.060 30.542 28.738 -0.427 0.000 1.281 283 Q HN 0.891 nan 8.270 nan 0.000 0.446 284 T N 0.272 114.635 114.554 -0.318 0.000 2.932 284 T HA 0.583 4.933 4.350 0.000 0.000 0.289 284 T C -2.111 172.341 174.700 -0.414 0.000 1.039 284 T CA -2.197 59.675 62.100 -0.379 0.000 1.024 284 T CB 1.471 70.139 68.868 -0.333 0.000 1.090 284 T HN 0.416 nan 8.240 nan 0.000 0.496 285 P HA 0.072 nan 4.420 nan 0.000 0.229 285 P C 1.067 178.214 177.300 -0.255 0.000 1.150 285 P CA 0.973 63.829 63.100 -0.407 0.000 0.765 285 P CB -0.025 31.352 31.700 -0.538 0.000 0.783 286 M N -2.593 116.839 119.600 -0.280 0.000 2.461 286 M HA 0.279 4.759 4.480 0.000 0.000 0.255 286 M C 0.729 176.939 176.300 -0.149 0.000 1.137 286 M CA 0.360 55.543 55.300 -0.195 0.000 1.086 286 M CB 0.655 33.090 32.600 -0.275 0.000 1.356 286 M HN -0.059 nan 8.290 nan 0.000 0.487 287 G N 0.155 108.861 108.800 -0.157 0.000 2.352 287 G HA2 0.437 4.397 3.960 0.000 0.000 0.302 287 G HA3 0.437 4.397 3.960 0.000 0.000 0.302 287 G C -2.153 172.710 174.900 -0.062 0.000 1.370 287 G CA -0.504 44.616 45.100 0.035 0.000 0.918 287 G HN 0.248 nan 8.290 nan 0.000 0.610 288 A N -0.619 122.206 122.820 0.009 0.000 2.337 288 A HA 0.878 5.198 4.320 0.000 0.000 0.331 288 A C -0.280 177.297 177.584 -0.011 0.000 1.137 288 A CA -0.691 51.318 52.037 -0.046 0.000 0.807 288 A CB 1.019 19.991 19.000 -0.045 0.000 1.250 288 A HN 0.974 nan 8.150 nan 0.000 0.468 289 I N 1.983 122.513 120.570 -0.067 0.000 2.312 289 I HA 0.188 4.358 4.170 0.000 0.000 0.290 289 I C -0.132 175.961 176.117 -0.039 0.000 1.008 289 I CA -0.329 60.933 61.300 -0.063 0.000 1.226 289 I CB 1.204 39.103 38.000 -0.169 0.000 1.371 289 I HN 0.602 nan 8.210 nan 0.000 0.468 290 N N 5.572 124.263 118.700 -0.014 0.000 2.817 290 N HA 0.306 5.046 4.740 0.000 0.000 0.234 290 N C -0.953 174.557 175.510 -0.000 0.000 1.066 290 N CA -0.061 52.983 53.050 -0.009 0.000 0.926 290 N CB 0.629 39.112 38.487 -0.006 0.000 1.176 290 N HN 0.675 nan 8.380 nan 0.000 0.506 291 S N 0.654 116.354 115.700 -0.000 0.000 2.588 291 S HA 0.454 4.924 4.470 0.000 0.000 0.269 291 S C 0.152 174.761 174.600 0.015 0.000 1.157 291 S CA -0.380 57.828 58.200 0.014 0.000 0.824 291 S CB 0.538 63.757 63.200 0.031 0.000 1.126 291 S HN 0.218 nan 8.310 nan 0.000 0.464 292 S N 1.039 116.753 115.700 0.022 0.000 2.540 292 S HA 0.349 4.819 4.470 0.000 0.000 0.222 292 S C 0.612 175.228 174.600 0.026 0.000 1.008 292 S CA -0.480 57.731 58.200 0.018 0.000 0.939 292 S CB -0.260 62.949 63.200 0.016 0.000 0.865 292 S HN 0.666 nan 8.310 nan 0.000 0.499 293 M N 2.428 122.058 119.600 0.049 0.000 2.249 293 M HA 0.206 4.686 4.480 0.000 0.000 0.340 293 M C -1.820 174.508 176.300 0.047 0.000 1.166 293 M CA -1.863 53.483 55.300 0.076 0.000 1.115 293 M CB -0.607 32.066 32.600 0.121 0.000 1.606 293 M HN -0.071 nan 8.290 nan 0.000 0.448 294 P HA -0.011 nan 4.420 nan 0.000 0.220 294 P C -0.475 176.603 177.300 -0.370 0.000 1.148 294 P CA 1.305 64.286 63.100 -0.198 0.000 0.803 294 P CB 0.248 31.802 31.700 -0.243 0.000 0.782 295 F N -2.074 117.903 119.950 0.044 0.000 2.631 295 F HA 0.564 5.091 4.527 0.000 0.000 0.328 295 F C 0.654 176.515 175.800 0.101 0.000 1.067 295 F CA -0.834 57.180 58.000 0.024 0.000 0.969 295 F CB 1.299 40.273 39.000 -0.044 0.000 1.332 295 F HN -0.124 nan 8.300 nan 0.000 0.490 296 H N -1.730 117.482 119.070 0.237 0.000 3.014 296 H HA 0.379 4.935 4.556 0.000 0.000 0.337 296 H C -1.568 173.834 175.328 0.123 0.000 1.320 296 H CA -1.201 54.943 56.048 0.160 0.000 1.128 296 H CB 1.171 31.026 29.762 0.154 0.000 1.862 296 H HN 0.566 nan 8.280 nan 0.000 0.536 297 N N 1.260 120.088 118.700 0.212 0.000 2.299 297 N HA 0.093 4.833 4.740 0.000 0.000 0.246 297 N C 0.007 175.819 175.510 0.503 0.000 1.254 297 N CA -0.346 52.771 53.050 0.112 0.000 0.879 297 N CB 0.585 39.041 38.487 -0.052 0.000 1.214 297 N HN 0.265 nan 8.380 nan 0.000 0.510 298 I N 0.990 121.963 120.570 0.672 0.000 2.090 298 I HA -0.090 4.080 4.170 0.000 0.000 0.236 298 I C 0.686 176.979 176.117 0.294 0.000 1.064 298 I CA 1.794 63.318 61.300 0.373 0.000 1.324 298 I CB -1.329 36.766 38.000 0.158 0.000 1.044 298 I HN 0.442 nan 8.210 nan 0.000 0.399 299 H N -0.436 118.692 119.070 0.097 0.000 3.139 299 H HA 0.164 4.720 4.556 0.000 0.000 0.325 299 H C -2.222 172.736 175.328 -0.616 0.000 1.146 299 H CA -0.840 55.030 56.048 -0.297 0.000 1.351 299 H CB 2.080 31.725 29.762 -0.195 0.000 2.005 299 H HN -0.262 nan 8.280 nan 0.000 0.517 300 P HA -0.068 nan 4.420 nan 0.000 0.219 300 P C -0.027 177.224 177.300 -0.081 0.000 1.150 300 P CA 0.583 63.273 63.100 -0.683 0.000 0.814 300 P CB 0.715 32.063 31.700 -0.587 0.000 0.787 301 L N 1.211 122.533 121.223 0.166 0.000 2.278 301 L HA 0.284 4.624 4.340 0.000 0.000 0.287 301 L C 0.910 177.724 176.870 -0.094 0.000 1.072 301 L CA 0.408 55.263 54.840 0.026 0.000 0.819 301 L CB 0.792 42.861 42.059 0.016 0.000 1.176 301 L HN 0.048 nan 8.230 nan 0.000 0.435 302 T N 0.912 115.421 114.554 -0.074 0.000 2.865 302 T HA 0.811 5.161 4.350 0.000 0.000 0.294 302 T C -0.865 173.766 174.700 -0.115 0.000 1.119 302 T CA -0.777 61.249 62.100 -0.123 0.000 1.007 302 T CB 1.831 70.660 68.868 -0.064 0.000 1.225 302 T HN 0.266 nan 8.240 nan 0.000 0.515 303 I N -0.196 120.282 120.570 -0.153 0.000 2.769 303 I HA 0.738 4.908 4.170 0.000 0.000 0.298 303 I C 0.210 176.271 176.117 -0.093 0.000 1.128 303 I CA 0.846 62.080 61.300 -0.109 0.000 1.031 303 I CB 1.530 39.454 38.000 -0.126 0.000 1.235 303 I HN 1.528 nan 8.210 nan 0.000 0.423 304 G N 4.925 113.696 108.800 -0.048 0.000 2.466 304 G HA2 -0.081 3.879 3.960 0.000 0.000 0.316 304 G HA3 -0.081 3.879 3.960 0.000 0.000 0.316 304 G C -1.141 173.743 174.900 -0.027 0.000 1.270 304 G CA -0.648 44.432 45.100 -0.034 0.000 0.982 304 G HN 0.719 nan 8.290 nan 0.000 0.506 305 E N 0.043 120.229 120.200 -0.023 0.000 1.932 305 E HA 0.429 4.779 4.350 0.000 0.000 0.275 305 E C -0.425 176.163 176.600 -0.020 0.000 1.159 305 E CA -0.043 56.346 56.400 -0.019 0.000 0.905 305 E CB 0.488 30.178 29.700 -0.016 0.000 1.059 305 E HN 0.557 nan 8.360 nan 0.000 0.400 306 c N 4.207 122.801 118.600 -0.010 0.000 2.498 306 c HA 0.439 5.009 4.570 0.000 0.000 0.316 306 c C -1.981 172.137 174.090 0.047 0.000 1.209 306 c CA -1.728 54.606 56.329 0.010 0.000 1.518 306 c CB 1.050 43.570 42.510 0.018 0.000 2.147 306 c HN 0.606 nan 8.230 nan 0.000 0.483 307 P HA 0.190 nan 4.420 nan 0.000 0.272 307 P C -0.788 176.629 177.300 0.194 0.000 1.240 307 P CA -0.181 62.995 63.100 0.126 0.000 0.791 307 P CB 0.467 32.307 31.700 0.233 0.000 0.978 308 K N 1.292 121.680 120.400 -0.020 0.000 2.227 308 K HA 0.202 4.522 4.320 0.000 0.000 0.280 308 K C -0.343 176.233 176.600 -0.039 0.000 1.041 308 K CA -0.529 55.742 56.287 -0.026 0.000 0.905 308 K CB 0.238 32.649 32.500 -0.148 0.000 1.068 308 K HN 0.453 nan 8.250 nan 0.000 0.470 309 Y N 3.012 123.168 120.300 -0.240 0.000 2.526 309 Y HA 0.108 4.658 4.550 0.000 0.000 0.330 309 Y C 0.062 175.899 175.900 -0.105 0.000 1.156 309 Y CA -0.092 57.782 58.100 -0.376 0.000 1.419 309 Y CB 0.411 38.739 38.460 -0.219 0.000 1.250 309 Y HN 0.321 nan 8.280 nan 0.000 0.540 310 V N 3.311 122.777 119.914 -0.746 0.000 3.078 310 V HA 0.486 4.606 4.120 0.000 0.000 0.311 310 V C -0.007 175.506 176.094 -0.969 0.000 1.138 310 V CA -1.371 60.556 62.300 -0.622 0.000 1.007 310 V CB 2.320 33.947 31.823 -0.326 0.000 1.045 310 V HN 0.707 nan 8.190 nan 0.000 0.432 311 K N 0.609 120.671 120.400 -0.562 0.000 2.458 311 K HA 0.238 4.558 4.320 0.000 0.000 0.194 311 K C 0.586 177.047 176.600 -0.232 0.000 1.024 311 K CA 0.093 56.160 56.287 -0.365 0.000 1.108 311 K CB 0.203 32.610 32.500 -0.154 0.000 0.846 311 K HN 0.777 nan 8.250 nan 0.000 0.518 312 S N 1.638 117.188 115.700 -0.250 0.000 2.584 312 S HA 0.073 4.543 4.470 0.000 0.000 0.270 312 S C 0.854 175.382 174.600 -0.120 0.000 1.346 312 S CA -0.389 57.708 58.200 -0.173 0.000 1.018 312 S CB 0.575 63.654 63.200 -0.201 0.000 0.899 312 S HN 0.275 nan 8.310 nan 0.000 0.542 313 N N 0.707 119.358 118.700 -0.081 0.000 2.325 313 N HA 0.120 4.860 4.740 0.000 0.000 0.182 313 N C 0.210 175.695 175.510 -0.041 0.000 1.088 313 N CA 0.262 53.284 53.050 -0.046 0.000 0.879 313 N CB 0.213 38.681 38.487 -0.031 0.000 0.983 313 N HN 0.520 nan 8.380 nan 0.000 0.471 314 R N 0.201 120.663 120.500 -0.064 0.000 2.647 314 R HA 0.270 4.610 4.340 0.000 0.000 0.260 314 R C -2.208 174.041 176.300 -0.085 0.000 1.154 314 R CA -0.478 55.589 56.100 -0.055 0.000 1.029 314 R CB 0.688 30.963 30.300 -0.041 0.000 1.262 314 R HN -0.149 nan 8.270 nan 0.000 0.437 315 L N 5.002 126.176 121.223 -0.082 0.000 2.563 315 L HA 0.399 4.739 4.340 0.000 0.000 0.259 315 L C -1.470 175.364 176.870 -0.061 0.000 1.034 315 L CA -0.424 54.349 54.840 -0.112 0.000 0.899 315 L CB 2.022 43.955 42.059 -0.211 0.000 1.159 315 L HN 0.373 nan 8.230 nan 0.000 0.456 316 V N 4.355 124.244 119.914 -0.043 0.000 2.409 316 V HA 0.486 4.606 4.120 0.000 0.000 0.291 316 V C 0.200 176.288 176.094 -0.010 0.000 1.020 316 V CA -0.650 61.641 62.300 -0.015 0.000 0.848 316 V CB 2.023 33.841 31.823 -0.009 0.000 0.990 316 V HN 0.409 nan 8.190 nan 0.000 0.430 317 L N 4.019 125.245 121.223 0.005 0.000 2.326 317 L HA 0.622 4.962 4.340 0.000 0.000 0.278 317 L C 0.909 177.792 176.870 0.022 0.000 1.092 317 L CA -0.348 54.498 54.840 0.011 0.000 0.810 317 L CB 1.373 43.445 42.059 0.021 0.000 1.153 317 L HN 0.765 nan 8.230 nan 0.000 0.439 318 A N 1.920 124.752 122.820 0.019 0.000 2.488 318 A HA 0.346 4.666 4.320 0.000 0.000 0.249 318 A C 0.942 178.549 177.584 0.038 0.000 1.083 318 A CA 0.202 52.258 52.037 0.032 0.000 0.768 318 A CB 0.186 19.199 19.000 0.022 0.000 1.017 318 A HN 0.909 nan 8.150 nan 0.000 0.496 319 T N 0.996 115.588 114.554 0.063 0.000 3.085 319 T HA 0.354 4.704 4.350 0.000 0.000 0.241 319 T C 1.236 175.972 174.700 0.060 0.000 0.988 319 T CA 0.613 62.743 62.100 0.050 0.000 1.117 319 T CB -0.555 68.340 68.868 0.045 0.000 0.978 319 T HN 0.912 nan 8.240 nan 0.000 0.454 320 G N 2.135 111.023 108.800 0.147 0.000 2.504 320 G HA2 0.621 4.581 3.960 0.000 0.000 0.257 320 G HA3 0.621 4.581 3.960 0.000 0.000 0.257 320 G C -0.420 174.557 174.900 0.127 0.000 1.451 320 G CA -0.730 44.493 45.100 0.204 0.000 1.059 320 G HN 0.714 nan 8.290 nan 0.000 0.550 321 L N -3.063 118.246 121.223 0.144 0.000 2.286 321 L HA 0.699 5.039 4.340 0.000 0.000 0.265 321 L C 0.580 177.486 176.870 0.060 0.000 1.012 321 L CA -1.349 53.528 54.840 0.062 0.000 0.818 321 L CB 1.556 43.622 42.059 0.010 0.000 1.337 321 L HN 0.450 nan 8.230 nan 0.000 0.438 322 R N 1.709 122.217 120.500 0.014 0.000 2.513 322 R HA -0.059 4.281 4.340 0.000 0.000 0.333 322 R C -0.354 175.992 176.300 0.076 0.000 0.925 322 R CA 0.057 56.173 56.100 0.027 0.000 1.072 322 R CB -0.112 30.189 30.300 0.003 0.000 0.914 322 R HN 0.718 nan 8.270 nan 0.000 0.408 323 N N 2.606 121.340 118.700 0.057 0.000 2.421 323 N HA -0.053 4.687 4.740 0.000 0.000 0.260 323 N C -0.990 174.546 175.510 0.043 0.000 1.173 323 N CA 0.064 53.142 53.050 0.046 0.000 0.960 323 N CB 0.713 39.199 38.487 -0.001 0.000 1.273 323 N HN 0.566 nan 8.380 nan 0.000 0.497 324 S N 4.122 119.869 115.700 0.078 0.000 2.513 324 S HA 0.536 5.007 4.470 0.000 0.000 0.276 324 S C -1.823 172.780 174.600 0.004 0.000 1.254 324 S CA -1.043 57.191 58.200 0.056 0.000 1.053 324 S CB 0.823 64.084 63.200 0.101 0.000 0.958 324 S HN 0.437 nan 8.310 nan 0.000 0.491 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 325 P CB 0.000 31.691 31.700 -0.014 0.000 0.726