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 2wdr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 R N 1.952 122.449 120.500 -0.005 0.000 2.486 2 R HA 0.899 5.241 4.340 0.002 0.000 0.286 2 R C -1.681 174.599 176.300 -0.033 0.000 0.999 2 R CA -0.617 55.481 56.100 -0.002 0.000 0.993 2 R CB 1.282 31.583 30.300 0.002 0.000 1.084 2 R HN 0.887 nan 8.270 nan 0.000 0.487 3 L N 2.643 123.844 121.223 -0.035 0.000 2.365 3 L HA 0.461 4.802 4.340 0.002 0.000 0.273 3 L C -0.591 176.145 176.870 -0.224 0.000 1.000 3 L CA -0.623 54.116 54.840 -0.167 0.000 0.819 3 L CB 2.218 44.178 42.059 -0.165 0.000 1.284 3 L HN 0.612 nan 8.230 nan 0.000 0.418 4 E N 2.402 122.377 120.200 -0.374 0.000 2.187 4 E HA 0.555 4.906 4.350 0.002 0.000 0.268 4 E C -1.565 174.781 176.600 -0.423 0.000 0.896 4 E CA -0.504 55.748 56.400 -0.246 0.000 0.766 4 E CB 2.262 31.901 29.700 -0.101 0.000 1.142 4 E HN 0.219 nan 8.360 nan 0.000 0.408 5 F N 0.593 120.592 119.950 0.082 0.000 2.561 5 F HA 0.409 4.937 4.527 0.001 0.000 0.321 5 F C 0.353 176.224 175.800 0.118 0.000 1.065 5 F CA -0.853 57.193 58.000 0.077 0.000 0.934 5 F CB 2.212 41.242 39.000 0.050 0.000 1.215 5 F HN 0.207 nan 8.300 nan 0.000 0.471 6 S N 3.085 118.952 115.700 0.279 0.000 2.733 6 S HA 0.713 5.184 4.470 0.002 0.000 0.307 6 S C -1.017 173.707 174.600 0.207 0.000 1.127 6 S CA -0.388 57.944 58.200 0.220 0.000 1.097 6 S CB -0.086 63.194 63.200 0.133 0.000 1.003 6 S HN 0.485 nan 8.310 nan 0.000 0.477 7 I N 4.386 125.094 120.570 0.230 0.000 2.474 7 I HA 0.350 4.521 4.170 0.002 0.000 0.294 7 I C -0.496 175.744 176.117 0.205 0.000 1.005 7 I CA -1.113 60.287 61.300 0.167 0.000 1.113 7 I CB 1.457 39.469 38.000 0.019 0.000 1.289 7 I HN 0.610 nan 8.210 nan 0.000 0.436 8 Y N 6.356 126.697 120.300 0.068 0.000 2.632 8 Y HA 0.149 4.700 4.550 0.002 0.000 0.329 8 Y C -0.027 175.934 175.900 0.102 0.000 1.174 8 Y CA 0.272 58.416 58.100 0.073 0.000 1.469 8 Y CB 0.230 38.717 38.460 0.044 0.000 1.242 8 Y HN 0.426 nan 8.280 nan 0.000 0.540 9 R N 5.530 126.028 120.500 -0.004 0.000 2.686 9 R HA 0.411 4.752 4.340 0.002 0.000 0.286 9 R C -2.071 174.292 176.300 0.105 0.000 0.969 9 R CA -1.235 54.929 56.100 0.107 0.000 0.898 9 R CB 1.734 32.086 30.300 0.088 0.000 1.183 9 R HN 0.798 nan 8.270 nan 0.000 0.456 10 Y N 1.515 121.848 120.300 0.055 0.000 2.314 10 Y HA 0.278 4.829 4.550 0.002 0.000 0.317 10 Y C -1.779 174.156 175.900 0.059 0.000 1.234 10 Y CA -0.853 57.272 58.100 0.042 0.000 1.111 10 Y CB 1.503 40.023 38.460 0.099 0.000 1.283 10 Y HN 0.631 nan 8.280 nan 0.000 0.418 11 N N 8.207 126.523 118.700 -0.640 0.000 2.504 11 N HA 0.468 5.209 4.740 0.002 0.000 0.280 11 N C -2.644 172.447 175.510 -0.698 0.000 1.052 11 N CA -2.594 50.120 53.050 -0.560 0.000 0.887 11 N CB 2.640 40.991 38.487 -0.228 0.000 1.323 11 N HN 0.316 nan 8.380 nan 0.000 0.509 12 P HA -0.119 nan 4.420 nan 0.000 0.217 12 P C 0.111 177.303 177.300 -0.179 0.000 1.148 12 P CA 1.277 64.157 63.100 -0.367 0.000 0.834 12 P CB 0.349 31.985 31.700 -0.107 0.000 0.783 13 D N -1.983 118.325 120.400 -0.154 0.000 2.355 13 D HA 0.021 4.662 4.640 0.002 0.000 0.218 13 D C 1.547 177.799 176.300 -0.079 0.000 1.004 13 D CA 0.560 54.509 54.000 -0.085 0.000 0.880 13 D CB 0.389 41.150 40.800 -0.064 0.000 0.911 13 D HN 0.105 nan 8.370 nan 0.000 0.528 14 V N -0.163 119.683 119.914 -0.113 0.000 3.165 14 V HA 0.027 4.149 4.120 0.002 0.000 0.231 14 V C -0.048 176.002 176.094 -0.072 0.000 1.365 14 V CA 0.147 62.398 62.300 -0.080 0.000 1.286 14 V CB 1.261 33.038 31.823 -0.076 0.000 1.081 14 V HN -0.065 nan 8.190 nan 0.000 0.477 15 D N 1.107 121.436 120.400 -0.118 0.000 2.249 15 D HA 0.173 4.814 4.640 0.002 0.000 0.246 15 D C 0.275 176.597 176.300 0.036 0.000 1.114 15 D CA -0.097 53.876 54.000 -0.046 0.000 0.854 15 D CB 2.025 42.800 40.800 -0.042 0.000 1.132 15 D HN 0.081 nan 8.370 nan 0.000 0.461 16 D N 1.404 121.838 120.400 0.056 0.000 2.117 16 D HA -0.041 4.601 4.640 0.002 0.000 0.198 16 D C 0.248 176.628 176.300 0.132 0.000 0.982 16 D CA 0.846 54.892 54.000 0.077 0.000 0.828 16 D CB 0.571 41.396 40.800 0.042 0.000 0.967 16 D HN 0.503 nan 8.370 nan 0.000 0.464 17 A N -0.707 122.190 122.820 0.129 0.000 2.564 17 A HA 0.649 4.970 4.320 0.002 0.000 0.288 17 A C -2.606 175.060 177.584 0.136 0.000 1.164 17 A CA -1.058 51.049 52.037 0.117 0.000 0.712 17 A CB 0.955 19.973 19.000 0.029 0.000 1.303 17 A HN -0.131 nan 8.150 nan 0.000 0.418 18 P HA 0.526 nan 4.420 nan 0.000 0.274 18 P C -0.878 176.301 177.300 -0.202 0.000 1.260 18 P CA -0.194 62.819 63.100 -0.144 0.000 0.793 18 P CB 0.339 31.777 31.700 -0.437 0.000 1.048 19 R N -1.190 119.116 120.500 -0.322 0.000 2.687 19 R HA 0.566 4.908 4.340 0.002 0.000 0.265 19 R C -1.327 174.862 176.300 -0.185 0.000 1.048 19 R CA -0.921 55.065 56.100 -0.190 0.000 0.884 19 R CB 0.492 30.744 30.300 -0.080 0.000 1.258 19 R HN 0.111 nan 8.270 nan 0.000 0.469 20 M N 2.311 121.861 119.600 -0.084 0.000 2.157 20 M HA 0.298 4.779 4.480 0.002 0.000 0.354 20 M C -0.333 175.991 176.300 0.040 0.000 1.170 20 M CA -0.097 55.202 55.300 -0.001 0.000 1.060 20 M CB 1.146 33.764 32.600 0.030 0.000 1.615 20 M HN 0.702 nan 8.290 nan 0.000 0.460 21 Q N 1.657 121.521 119.800 0.106 0.000 2.306 21 Q HA 0.343 4.684 4.340 0.002 0.000 0.265 21 Q C -1.309 174.791 176.000 0.166 0.000 1.022 21 Q CA -0.708 55.155 55.803 0.100 0.000 0.853 21 Q CB 1.873 30.679 28.738 0.113 0.000 1.327 21 Q HN 0.505 nan 8.270 nan 0.000 0.449 22 D N 2.132 122.557 120.400 0.041 0.000 2.255 22 D HA 0.304 4.945 4.640 0.002 0.000 0.249 22 D C -1.290 175.015 176.300 0.008 0.000 1.078 22 D CA 0.482 54.531 54.000 0.082 0.000 0.896 22 D CB 0.577 41.388 40.800 0.019 0.000 1.194 22 D HN 0.370 nan 8.370 nan 0.000 0.429 23 Y N -0.209 120.172 120.300 0.135 0.000 2.524 23 Y HA 0.378 4.929 4.550 0.002 0.000 0.347 23 Y C 0.247 176.275 175.900 0.214 0.000 1.005 23 Y CA -0.734 57.462 58.100 0.159 0.000 1.025 23 Y CB 2.496 41.052 38.460 0.161 0.000 1.275 23 Y HN 0.073 nan 8.280 nan 0.000 0.460 24 T N 3.705 118.448 114.554 0.315 0.000 2.841 24 T HA 0.594 4.945 4.350 0.002 0.000 0.283 24 T C -1.896 172.955 174.700 0.251 0.000 1.000 24 T CA -0.505 61.735 62.100 0.234 0.000 0.977 24 T CB 1.110 70.046 68.868 0.113 0.000 0.979 24 T HN 0.365 nan 8.240 nan 0.000 0.446 25 L N 3.329 124.702 121.223 0.251 0.000 2.438 25 L HA 0.521 4.863 4.340 0.002 0.000 0.270 25 L C -0.690 176.259 176.870 0.132 0.000 0.972 25 L CA -0.560 54.407 54.840 0.211 0.000 0.831 25 L CB 1.812 44.054 42.059 0.306 0.000 1.273 25 L HN 0.432 nan 8.230 nan 0.000 0.405 26 E N 4.008 124.262 120.200 0.091 0.000 2.265 26 E HA 0.471 4.822 4.350 0.002 0.000 0.272 26 E C -0.550 176.085 176.600 0.058 0.000 1.067 26 E CA 0.000 56.436 56.400 0.060 0.000 0.900 26 E CB 1.209 30.936 29.700 0.046 0.000 1.017 26 E HN 0.636 nan 8.360 nan 0.000 0.431 27 A N 3.655 126.504 122.820 0.048 0.000 2.318 27 A HA 0.193 4.514 4.320 0.002 0.000 0.324 27 A C -0.134 177.467 177.584 0.028 0.000 1.170 27 A CA -0.828 51.235 52.037 0.044 0.000 0.810 27 A CB 0.824 19.853 19.000 0.049 0.000 1.198 27 A HN 0.419 nan 8.150 nan 0.000 0.484 28 D N 1.939 122.354 120.400 0.026 0.000 2.479 28 D HA -0.072 4.569 4.640 0.002 0.000 0.257 28 D C 1.138 177.446 176.300 0.014 0.000 1.230 28 D CA 0.641 54.652 54.000 0.019 0.000 0.912 28 D CB 0.561 41.371 40.800 0.017 0.000 1.130 28 D HN 0.727 nan 8.370 nan 0.000 0.515 29 E N 2.571 122.778 120.200 0.011 0.000 2.058 29 E HA -0.176 4.175 4.350 0.002 0.000 0.194 29 E C 1.837 178.441 176.600 0.006 0.000 0.997 29 E CA 1.346 57.750 56.400 0.007 0.000 0.801 29 E CB -0.126 29.577 29.700 0.004 0.000 0.746 29 E HN 0.675 nan 8.360 nan 0.000 0.450 30 G N 1.475 110.279 108.800 0.006 0.000 2.421 30 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 30 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 30 G C 0.999 175.902 174.900 0.006 0.000 1.171 30 G CA 0.409 45.511 45.100 0.005 0.000 0.775 30 G HN 0.206 nan 8.290 nan 0.000 0.543 31 R N 0.992 121.497 120.500 0.008 0.000 2.539 31 R HA 0.206 4.547 4.340 0.002 0.000 0.275 31 R C -1.378 174.928 176.300 0.010 0.000 1.077 31 R CA -0.375 55.730 56.100 0.008 0.000 1.097 31 R CB 0.642 30.948 30.300 0.010 0.000 1.018 31 R HN 0.102 nan 8.270 nan 0.000 0.483 32 D N 3.141 123.546 120.400 0.009 0.000 2.181 32 D HA 0.344 4.985 4.640 0.002 0.000 0.248 32 D C -0.192 176.115 176.300 0.012 0.000 1.020 32 D CA -0.495 53.511 54.000 0.010 0.000 0.891 32 D CB 1.238 42.042 40.800 0.006 0.000 1.187 32 D HN 0.573 nan 8.370 nan 0.000 0.443 33 M N -0.037 119.573 119.600 0.017 0.000 2.745 33 M HA 0.562 5.043 4.480 0.002 0.000 0.290 33 M C -0.884 175.424 176.300 0.013 0.000 1.262 33 M CA -1.022 54.287 55.300 0.015 0.000 0.795 33 M CB 1.916 34.529 32.600 0.020 0.000 1.758 33 M HN 0.008 nan 8.290 nan 0.000 0.461 34 M N 1.529 121.131 119.600 0.003 0.000 2.444 34 M HA 0.295 4.776 4.480 0.002 0.000 0.319 34 M C 0.671 176.961 176.300 -0.018 0.000 1.183 34 M CA -0.635 54.661 55.300 -0.007 0.000 1.032 34 M CB 1.301 33.891 32.600 -0.016 0.000 1.569 34 M HN 0.980 nan 8.290 nan 0.000 0.468 35 L N 2.455 123.662 121.223 -0.026 0.000 2.079 35 L HA -0.172 4.169 4.340 0.002 0.000 0.210 35 L C 1.801 178.583 176.870 -0.147 0.000 1.081 35 L CA 1.752 56.561 54.840 -0.052 0.000 0.752 35 L CB -0.702 41.328 42.059 -0.048 0.000 0.896 35 L HN 0.729 nan 8.230 nan 0.000 0.433 36 L N -0.576 120.567 121.223 -0.133 0.000 2.131 36 L HA -0.181 4.160 4.340 0.002 0.000 0.210 36 L C 2.057 178.844 176.870 -0.138 0.000 1.092 36 L CA 1.730 56.467 54.840 -0.172 0.000 0.759 36 L CB -1.010 40.996 42.059 -0.089 0.000 0.903 36 L HN 0.329 nan 8.230 nan 0.000 0.435 37 D N 0.196 120.549 120.400 -0.078 0.000 2.106 37 D HA -0.237 4.404 4.640 0.002 0.000 0.191 37 D C 2.163 178.416 176.300 -0.078 0.000 0.997 37 D CA 1.779 55.750 54.000 -0.049 0.000 0.834 37 D CB -0.249 40.540 40.800 -0.019 0.000 0.956 37 D HN 0.508 nan 8.370 nan 0.000 0.448 38 A N 1.047 123.801 122.820 -0.110 0.000 1.883 38 A HA -0.163 4.158 4.320 0.002 0.000 0.217 38 A C 2.508 179.903 177.584 -0.316 0.000 1.186 38 A CA 1.111 53.043 52.037 -0.175 0.000 0.624 38 A CB -0.951 17.937 19.000 -0.187 0.000 0.822 38 A HN 0.206 nan 8.150 nan 0.000 0.444 39 L N -0.454 120.513 121.223 -0.426 0.000 2.043 39 L HA -0.225 4.116 4.340 0.002 0.000 0.212 39 L C 2.524 179.251 176.870 -0.239 0.000 1.075 39 L CA 1.434 55.927 54.840 -0.579 0.000 0.752 39 L CB -0.502 40.928 42.059 -1.049 0.000 0.891 39 L HN 0.417 nan 8.230 nan 0.000 0.432 40 I N -0.841 119.685 120.570 -0.074 0.000 2.315 40 I HA -0.292 3.879 4.170 0.002 0.000 0.248 40 I C 2.525 178.676 176.117 0.057 0.000 1.117 40 I CA 1.328 62.703 61.300 0.125 0.000 1.404 40 I CB -0.305 37.752 38.000 0.096 0.000 1.071 40 I HN 0.418 nan 8.210 nan 0.000 0.419 41 Q N 0.492 120.286 119.800 -0.009 0.000 2.083 41 Q HA -0.102 4.239 4.340 0.002 0.000 0.198 41 Q C 2.437 178.439 176.000 0.004 0.000 0.969 41 Q CA 1.073 56.878 55.803 0.003 0.000 0.838 41 Q CB 0.006 28.743 28.738 -0.002 0.000 0.900 41 Q HN 0.502 nan 8.270 nan 0.000 0.436 42 L N 0.859 122.047 121.223 -0.059 0.000 2.129 42 L HA -0.239 4.102 4.340 0.002 0.000 0.212 42 L C 2.477 179.372 176.870 0.041 0.000 1.087 42 L CA 1.265 56.077 54.840 -0.046 0.000 0.757 42 L CB -0.368 41.525 42.059 -0.277 0.000 0.896 42 L HN 0.201 nan 8.230 nan 0.000 0.434 43 K N 0.243 120.682 120.400 0.065 0.000 2.217 43 K HA -0.161 4.160 4.320 0.002 0.000 0.202 43 K C 1.842 178.483 176.600 0.069 0.000 1.051 43 K CA 0.976 57.323 56.287 0.101 0.000 0.952 43 K CB 0.151 32.740 32.500 0.147 0.000 0.736 43 K HN 0.371 nan 8.250 nan 0.000 0.453 44 E N 0.444 120.679 120.200 0.058 0.000 2.077 44 E HA -0.196 4.155 4.350 0.002 0.000 0.193 44 E C 1.966 178.598 176.600 0.053 0.000 0.989 44 E CA 0.989 57.416 56.400 0.046 0.000 0.800 44 E CB 0.049 29.773 29.700 0.039 0.000 0.746 44 E HN 0.178 nan 8.360 nan 0.000 0.452 45 K N 0.920 121.362 120.400 0.070 0.000 2.062 45 K HA -0.122 4.199 4.320 0.002 0.000 0.205 45 K C 0.163 176.819 176.600 0.093 0.000 1.051 45 K CA 1.069 57.404 56.287 0.080 0.000 0.941 45 K CB 0.212 32.773 32.500 0.101 0.000 0.719 45 K HN -0.045 nan 8.250 nan 0.000 0.440 46 D N 0.095 120.575 120.400 0.133 0.000 2.446 46 D HA 0.203 4.844 4.640 0.002 0.000 0.251 46 D C -2.272 174.092 176.300 0.106 0.000 1.137 46 D CA -2.447 51.637 54.000 0.139 0.000 0.890 46 D CB 1.841 42.796 40.800 0.257 0.000 1.071 46 D HN -0.094 nan 8.370 nan 0.000 0.528 47 P HA -0.051 nan 4.420 nan 0.000 0.230 47 P C 1.083 178.398 177.300 0.025 0.000 1.158 47 P CA 0.567 63.688 63.100 0.035 0.000 0.769 47 P CB 0.191 31.902 31.700 0.018 0.000 0.807 48 S N -1.348 114.379 115.700 0.046 0.000 2.522 48 S HA 0.001 4.472 4.470 0.002 0.000 0.227 48 S C 0.788 175.417 174.600 0.048 0.000 0.986 48 S CA -0.126 58.096 58.200 0.036 0.000 0.929 48 S CB -1.011 62.213 63.200 0.041 0.000 0.769 48 S HN -0.006 nan 8.310 nan 0.000 0.529 49 L N 3.372 124.642 121.223 0.079 0.000 2.456 49 L HA 0.405 4.746 4.340 0.002 0.000 0.277 49 L C -0.507 176.400 176.870 0.061 0.000 1.124 49 L CA 0.228 55.133 54.840 0.109 0.000 0.880 49 L CB 0.322 42.456 42.059 0.126 0.000 1.192 49 L HN 0.100 nan 8.230 nan 0.000 0.463 50 S N 6.166 121.897 115.700 0.052 0.000 2.462 50 S HA 0.778 5.249 4.470 0.002 0.000 0.294 50 S C -0.662 173.969 174.600 0.052 0.000 1.144 50 S CA -0.350 57.810 58.200 -0.067 0.000 1.088 50 S CB 0.514 63.694 63.200 -0.034 0.000 1.009 50 S HN 0.490 nan 8.310 nan 0.000 0.484 51 F N -0.016 119.921 119.950 -0.023 0.000 2.711 51 F HA 0.682 5.210 4.527 0.001 0.000 0.313 51 F C -0.638 175.146 175.800 -0.025 0.000 1.141 51 F CA -1.562 56.420 58.000 -0.030 0.000 0.941 51 F CB 1.038 40.005 39.000 -0.054 0.000 1.349 51 F HN 0.226 nan 8.300 nan 0.000 0.464 52 R N 1.430 122.052 120.500 0.203 0.000 2.598 52 R HA 0.801 5.142 4.340 0.002 0.000 0.279 52 R C -0.818 175.592 176.300 0.184 0.000 0.984 52 R CA -1.090 55.071 56.100 0.101 0.000 0.999 52 R CB 1.719 32.056 30.300 0.061 0.000 1.114 52 R HN 0.864 nan 8.270 nan 0.000 0.493 53 R N 0.129 120.691 120.500 0.103 0.000 2.833 53 R HA 0.209 4.551 4.340 0.002 0.000 0.259 53 R C -1.521 174.811 176.300 0.053 0.000 1.047 53 R CA -0.493 55.669 56.100 0.104 0.000 0.916 53 R CB 1.058 31.469 30.300 0.186 0.000 1.259 53 R HN 0.696 nan 8.270 nan 0.000 0.482 54 S N 0.250 115.974 115.700 0.040 0.000 4.736 54 S HA 0.032 4.503 4.470 0.002 0.000 0.170 54 S C 1.449 176.062 174.600 0.021 0.000 1.074 54 S CA 0.616 58.832 58.200 0.025 0.000 1.250 54 S CB -0.704 62.508 63.200 0.019 0.000 1.772 54 S HN 0.874 nan 8.310 nan 0.000 0.633 55 C N 4.757 124.067 119.300 0.018 0.000 2.468 55 C HA 0.412 4.873 4.460 0.002 0.000 0.277 55 C C 1.768 176.765 174.990 0.012 0.000 1.400 55 C CA 1.117 60.142 59.018 0.013 0.000 1.770 55 C CB -1.072 26.674 27.740 0.009 0.000 1.905 55 C HN 0.884 nan 8.230 nan 0.000 0.519 56 R N 2.517 123.025 120.500 0.014 0.000 3.946 56 R HA -0.272 4.069 4.340 0.002 0.000 0.329 56 R C 0.216 176.517 176.300 0.003 0.000 1.209 56 R CA 2.369 58.475 56.100 0.010 0.000 0.909 56 R CB -2.942 27.367 30.300 0.015 0.000 1.355 56 R HN 0.932 nan 8.270 nan 0.000 0.539 57 E N -1.276 118.924 120.200 0.001 0.000 2.810 57 E HA 0.333 4.685 4.350 0.002 0.000 0.214 57 E C 0.642 177.238 176.600 -0.007 0.000 0.980 57 E CA -0.225 56.173 56.400 -0.003 0.000 1.159 57 E CB 0.317 30.017 29.700 -0.000 0.000 1.047 57 E HN 0.548 nan 8.360 nan 0.000 0.484 58 G N 0.805 109.600 108.800 -0.009 0.000 2.298 58 G HA2 -0.246 3.716 3.960 0.002 0.000 0.287 58 G HA3 -0.246 3.716 3.960 0.002 0.000 0.287 58 G C 0.451 175.340 174.900 -0.018 0.000 1.075 58 G CA 0.480 45.571 45.100 -0.016 0.000 0.960 58 G HN 0.298 nan 8.290 nan 0.000 0.502 59 V N -1.149 118.758 119.914 -0.012 0.000 3.193 59 V HA -0.037 4.084 4.120 0.002 0.000 0.237 59 V C 2.735 178.825 176.094 -0.007 0.000 1.447 59 V CA 1.582 63.875 62.300 -0.013 0.000 1.227 59 V CB -0.059 31.760 31.823 -0.007 0.000 1.040 59 V HN 1.110 nan 8.190 nan 0.000 0.458 60 C N 0.928 120.228 119.300 0.000 0.000 2.467 60 C HA 0.443 4.904 4.460 0.002 0.000 0.279 60 C C 2.146 177.142 174.990 0.008 0.000 1.347 60 C CA 0.661 59.683 59.018 0.008 0.000 1.748 60 C CB -0.419 27.329 27.740 0.013 0.000 1.977 60 C HN 1.169 nan 8.230 nan 0.000 0.501 61 G N 0.503 109.303 108.800 -0.001 0.000 2.157 61 G HA2 -0.282 3.679 3.960 0.002 0.000 0.248 61 G HA3 -0.282 3.679 3.960 0.002 0.000 0.248 61 G C 0.943 175.840 174.900 -0.005 0.000 0.979 61 G CA 0.777 45.871 45.100 -0.009 0.000 0.650 61 G HN 0.577 nan 8.290 nan 0.000 0.529 62 S N 0.920 116.627 115.700 0.010 0.000 2.353 62 S HA -0.051 4.420 4.470 0.002 0.000 0.222 62 S C 1.376 175.983 174.600 0.012 0.000 1.035 62 S CA 1.664 59.876 58.200 0.021 0.000 1.025 62 S CB -0.159 63.062 63.200 0.034 0.000 0.902 62 S HN 0.866 nan 8.310 nan 0.000 0.440 63 D N 1.139 121.544 120.400 0.009 0.000 2.943 63 D HA 0.297 4.938 4.640 0.002 0.000 0.249 63 D C 0.115 176.395 176.300 -0.032 0.000 1.231 63 D CA -0.314 53.691 54.000 0.008 0.000 0.979 63 D CB -0.389 40.422 40.800 0.019 0.000 1.053 63 D HN 0.173 nan 8.370 nan 0.000 0.504 64 G N 0.817 109.586 108.800 -0.051 0.000 2.364 64 G HA2 0.505 4.466 3.960 0.002 0.000 0.267 64 G HA3 0.505 4.466 3.960 0.002 0.000 0.267 64 G C -0.403 174.452 174.900 -0.075 0.000 1.233 64 G CA -0.438 44.616 45.100 -0.077 0.000 0.885 64 G HN 0.419 nan 8.290 nan 0.000 0.490 65 L N 1.575 122.756 121.223 -0.070 0.000 2.424 65 L HA 0.376 4.717 4.340 0.002 0.000 0.258 65 L C -0.113 176.723 176.870 -0.057 0.000 0.995 65 L CA -1.037 53.761 54.840 -0.070 0.000 0.821 65 L CB 2.578 44.592 42.059 -0.074 0.000 1.383 65 L HN 0.493 nan 8.230 nan 0.000 0.410 66 N N 2.853 121.520 118.700 -0.056 0.000 2.439 66 N HA 0.366 5.108 4.740 0.002 0.000 0.243 66 N C -1.366 174.133 175.510 -0.017 0.000 1.088 66 N CA -0.298 52.732 53.050 -0.033 0.000 0.940 66 N CB 0.577 39.041 38.487 -0.038 0.000 1.180 66 N HN 0.518 nan 8.380 nan 0.000 0.505 67 M N 2.872 122.467 119.600 -0.009 0.000 2.101 67 M HA 0.200 4.681 4.480 0.002 0.000 0.340 67 M C 0.116 176.425 176.300 0.014 0.000 1.057 67 M CA -0.563 54.740 55.300 0.005 0.000 0.984 67 M CB 0.983 33.583 32.600 -0.001 0.000 1.560 67 M HN 0.393 nan 8.290 nan 0.000 0.435 68 N N 2.585 121.299 118.700 0.024 0.000 2.721 68 N HA -0.187 4.554 4.740 0.002 0.000 0.249 68 N C 0.706 176.228 175.510 0.021 0.000 1.072 68 N CA 1.600 54.663 53.050 0.022 0.000 0.710 68 N CB -1.061 37.435 38.487 0.015 0.000 0.993 68 N HN 1.201 nan 8.380 nan 0.000 0.547 69 G N -1.483 107.331 108.800 0.023 0.000 2.217 69 G HA2 -0.340 3.621 3.960 0.002 0.000 0.246 69 G HA3 -0.340 3.621 3.960 0.002 0.000 0.246 69 G C 0.019 174.937 174.900 0.030 0.000 0.990 69 G CA 0.724 45.840 45.100 0.027 0.000 0.627 69 G HN 0.695 nan 8.290 nan 0.000 0.522 70 K N 0.509 120.921 120.400 0.019 0.000 2.371 70 K HA 0.538 4.859 4.320 0.002 0.000 0.251 70 K C -0.442 176.160 176.600 0.003 0.000 0.934 70 K CA -0.924 55.373 56.287 0.017 0.000 0.798 70 K CB 0.761 33.268 32.500 0.011 0.000 1.204 70 K HN 0.063 nan 8.250 nan 0.000 0.427 71 N N 0.628 119.327 118.700 -0.001 0.000 2.467 71 N HA 0.485 5.226 4.740 0.002 0.000 0.262 71 N C -0.066 175.426 175.510 -0.030 0.000 1.234 71 N CA 0.223 53.261 53.050 -0.021 0.000 0.952 71 N CB 1.473 39.944 38.487 -0.027 0.000 1.158 71 N HN 0.853 nan 8.380 nan 0.000 0.463 72 G N -0.846 107.929 108.800 -0.042 0.000 2.317 72 G HA2 0.312 4.273 3.960 0.002 0.000 0.293 72 G HA3 0.312 4.273 3.960 0.002 0.000 0.293 72 G C -1.875 172.997 174.900 -0.048 0.000 1.287 72 G CA -0.820 44.255 45.100 -0.042 0.000 0.850 72 G HN 0.350 nan 8.290 nan 0.000 0.515 73 L N 0.802 121.999 121.223 -0.043 0.000 2.307 73 L HA 0.589 4.930 4.340 0.002 0.000 0.284 73 L C 1.629 178.473 176.870 -0.044 0.000 1.023 73 L CA -0.446 54.368 54.840 -0.043 0.000 0.810 73 L CB 1.806 43.843 42.059 -0.037 0.000 1.231 73 L HN 0.849 nan 8.230 nan 0.000 0.423 74 A N 1.803 124.589 122.820 -0.056 0.000 1.969 74 A HA -0.162 4.159 4.320 0.002 0.000 0.218 74 A C 2.136 179.686 177.584 -0.057 0.000 1.169 74 A CA 1.646 53.638 52.037 -0.074 0.000 0.635 74 A CB -0.783 18.140 19.000 -0.128 0.000 0.810 74 A HN 1.004 nan 8.150 nan 0.000 0.445 75 C N -0.913 118.362 119.300 -0.041 0.000 2.449 75 C HA 0.249 4.710 4.460 0.002 0.000 0.283 75 C C 1.750 176.727 174.990 -0.021 0.000 1.453 75 C CA 0.569 59.571 59.018 -0.027 0.000 1.779 75 C CB -1.625 26.107 27.740 -0.014 0.000 1.779 75 C HN 0.728 nan 8.230 nan 0.000 0.546 76 I N -2.596 117.960 120.570 -0.023 0.000 4.310 76 I HA 0.280 4.451 4.170 0.002 0.000 0.328 76 I C -0.371 175.736 176.117 -0.017 0.000 1.406 76 I CA -0.067 61.222 61.300 -0.018 0.000 1.174 76 I CB -0.229 37.760 38.000 -0.018 0.000 1.279 76 I HN -0.052 nan 8.210 nan 0.000 0.471 77 T N 5.371 119.913 114.554 -0.020 0.000 2.747 77 T HA 0.398 4.750 4.350 0.002 0.000 0.301 77 T C -2.517 172.180 174.700 -0.007 0.000 0.952 77 T CA -1.020 61.072 62.100 -0.014 0.000 0.983 77 T CB 0.835 69.694 68.868 -0.016 0.000 0.930 77 T HN 0.101 nan 8.240 nan 0.000 0.494 78 P HA 0.192 nan 4.420 nan 0.000 0.271 78 P C 1.081 178.389 177.300 0.012 0.000 1.216 78 P CA -0.587 62.515 63.100 0.004 0.000 0.776 78 P CB 0.528 32.228 31.700 0.001 0.000 0.881 79 I N 2.045 122.629 120.570 0.023 0.000 2.194 79 I HA -0.254 3.917 4.170 0.002 0.000 0.246 79 I C 2.094 178.216 176.117 0.009 0.000 1.093 79 I CA 2.339 63.660 61.300 0.035 0.000 1.355 79 I CB -1.711 36.320 38.000 0.051 0.000 1.046 79 I HN 0.401 nan 8.210 nan 0.000 0.413 80 S N 0.849 116.551 115.700 0.004 0.000 2.469 80 S HA -0.025 4.446 4.470 0.002 0.000 0.238 80 S C 1.979 176.575 174.600 -0.006 0.000 0.998 80 S CA 0.839 59.036 58.200 -0.004 0.000 0.957 80 S CB -0.332 62.866 63.200 -0.003 0.000 0.764 80 S HN 0.409 nan 8.310 nan 0.000 0.514 81 A N 0.781 123.599 122.820 -0.003 0.000 2.132 81 A HA 0.499 4.821 4.320 0.002 0.000 0.213 81 A C 1.964 179.545 177.584 -0.004 0.000 1.154 81 A CA 0.270 52.305 52.037 -0.004 0.000 0.753 81 A CB -0.288 18.710 19.000 -0.003 0.000 0.826 81 A HN 0.548 nan 8.150 nan 0.000 0.469 82 L N -0.958 120.263 121.223 -0.003 0.000 2.556 82 L HA 0.184 4.525 4.340 0.002 0.000 0.226 82 L C 0.472 177.327 176.870 -0.026 0.000 1.089 82 L CA -0.226 54.611 54.840 -0.005 0.000 0.864 82 L CB -0.089 41.979 42.059 0.014 0.000 1.067 82 L HN 0.180 nan 8.230 nan 0.000 0.477 83 N N 1.746 120.425 118.700 -0.035 0.000 2.444 83 N HA 0.225 4.966 4.740 0.002 0.000 0.271 83 N C -1.005 174.479 175.510 -0.044 0.000 1.069 83 N CA 0.183 53.197 53.050 -0.059 0.000 0.965 83 N CB 0.688 39.137 38.487 -0.064 0.000 1.092 83 N HN 0.132 nan 8.380 nan 0.000 0.476 84 Q N 2.748 122.519 119.800 -0.050 0.000 2.347 84 Q HA 0.456 4.797 4.340 0.002 0.000 0.271 84 Q C -2.358 173.617 176.000 -0.041 0.000 1.064 84 Q CA -1.839 53.942 55.803 -0.036 0.000 0.800 84 Q CB 2.197 30.919 28.738 -0.026 0.000 1.304 84 Q HN 0.502 nan 8.270 nan 0.000 0.438 85 P HA -0.062 nan 4.420 nan 0.000 0.262 85 P C 0.610 177.892 177.300 -0.030 0.000 1.182 85 P CA 1.097 64.178 63.100 -0.032 0.000 0.761 85 P CB 0.552 32.238 31.700 -0.023 0.000 0.795 86 G N 2.145 110.925 108.800 -0.033 0.000 2.179 86 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 86 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 86 G C 0.008 174.891 174.900 -0.027 0.000 0.977 86 G CA 0.341 45.425 45.100 -0.027 0.000 0.641 86 G HN 0.610 nan 8.290 nan 0.000 0.533 87 K N 0.340 120.719 120.400 -0.036 0.000 2.371 87 K HA 0.558 4.879 4.320 0.002 0.000 0.251 87 K C -0.034 176.534 176.600 -0.053 0.000 0.934 87 K CA -0.875 55.392 56.287 -0.033 0.000 0.798 87 K CB 1.640 34.126 32.500 -0.023 0.000 1.204 87 K HN 0.198 nan 8.250 nan 0.000 0.427 88 K N 1.839 122.213 120.400 -0.043 0.000 2.295 88 K HA 0.237 4.558 4.320 0.002 0.000 0.270 88 K C -0.115 176.449 176.600 -0.060 0.000 1.011 88 K CA -0.210 56.039 56.287 -0.065 0.000 0.953 88 K CB 0.487 32.981 32.500 -0.011 0.000 0.956 88 K HN 0.395 nan 8.250 nan 0.000 0.477 89 I N 2.969 123.466 120.570 -0.123 0.000 2.494 89 I HA -0.012 4.159 4.170 0.002 0.000 0.289 89 I C -0.383 175.790 176.117 0.094 0.000 1.106 89 I CA -0.444 60.834 61.300 -0.038 0.000 1.369 89 I CB 0.287 38.223 38.000 -0.107 0.000 1.410 89 I HN 0.210 nan 8.210 nan 0.000 0.523 90 V N 8.246 128.206 119.914 0.076 0.000 2.432 90 V HA 0.385 4.506 4.120 0.002 0.000 0.275 90 V C 0.140 176.289 176.094 0.090 0.000 1.043 90 V CA -0.365 61.991 62.300 0.093 0.000 0.925 90 V CB 1.204 33.067 31.823 0.066 0.000 0.985 90 V HN 0.465 nan 8.190 nan 0.000 0.466 91 I N 6.029 126.659 120.570 0.100 0.000 2.418 91 I HA 0.613 4.784 4.170 0.002 0.000 0.287 91 I C 0.009 176.165 176.117 0.064 0.000 1.008 91 I CA -0.390 60.942 61.300 0.054 0.000 1.104 91 I CB 1.559 39.565 38.000 0.010 0.000 1.264 91 I HN 0.602 nan 8.210 nan 0.000 0.438 92 R N 5.489 125.997 120.500 0.014 0.000 2.836 92 R HA 0.597 4.938 4.340 0.002 0.000 0.269 92 R C -2.822 173.381 176.300 -0.162 0.000 1.010 92 R CA -2.000 54.073 56.100 -0.045 0.000 0.930 92 R CB 1.335 31.622 30.300 -0.021 0.000 1.218 92 R HN 0.193 nan 8.270 nan 0.000 0.473 93 P HA 0.027 nan 4.420 nan 0.000 0.270 93 P C -0.432 176.741 177.300 -0.212 0.000 1.223 93 P CA -0.215 62.710 63.100 -0.291 0.000 0.785 93 P CB 0.425 31.852 31.700 -0.455 0.000 0.923 94 L N 3.079 124.212 121.223 -0.150 0.000 2.525 94 L HA 0.079 4.420 4.340 0.002 0.000 0.278 94 L C -1.830 174.975 176.870 -0.107 0.000 1.218 94 L CA -1.377 53.400 54.840 -0.104 0.000 0.878 94 L CB -0.729 41.268 42.059 -0.103 0.000 1.127 94 L HN 0.262 nan 8.230 nan 0.000 0.492 95 P HA 0.108 nan 4.420 nan 0.000 0.271 95 P C 0.807 178.028 177.300 -0.132 0.000 1.218 95 P CA 0.489 63.498 63.100 -0.153 0.000 0.780 95 P CB 1.039 32.666 31.700 -0.120 0.000 0.901 96 G N 1.111 109.719 108.800 -0.321 0.000 2.284 96 G HA2 -0.239 3.722 3.960 0.002 0.000 0.247 96 G HA3 -0.239 3.722 3.960 0.002 0.000 0.247 96 G C -0.065 174.791 174.900 -0.073 0.000 1.012 96 G CA -0.144 44.807 45.100 -0.248 0.000 0.618 96 G HN 0.462 nan 8.290 nan 0.000 0.521 97 L N 1.686 122.884 121.223 -0.043 0.000 2.379 97 L HA 0.487 4.828 4.340 0.002 0.000 0.269 97 L C -1.718 175.117 176.870 -0.059 0.000 1.084 97 L CA -2.168 52.658 54.840 -0.024 0.000 0.802 97 L CB 0.776 42.828 42.059 -0.013 0.000 1.175 97 L HN -0.104 nan 8.230 nan 0.000 0.448 98 P HA -0.008 nan 4.420 nan 0.000 0.265 98 P C -0.889 176.389 177.300 -0.037 0.000 1.187 98 P CA -0.110 62.970 63.100 -0.034 0.000 0.766 98 P CB 0.448 32.147 31.700 -0.003 0.000 0.820 99 V N 5.385 125.269 119.914 -0.049 0.000 2.348 99 V HA 0.120 4.241 4.120 0.002 0.000 0.270 99 V C 1.715 177.865 176.094 0.094 0.000 1.037 99 V CA -0.016 62.275 62.300 -0.015 0.000 0.872 99 V CB 0.560 32.353 31.823 -0.050 0.000 1.002 99 V HN 0.561 nan 8.190 nan 0.000 0.464 100 I N 3.135 123.770 120.570 0.109 0.000 2.233 100 I HA 0.014 4.186 4.170 0.002 0.000 0.243 100 I C 1.163 177.415 176.117 0.224 0.000 1.093 100 I CA 1.088 62.474 61.300 0.144 0.000 1.380 100 I CB 0.083 38.137 38.000 0.090 0.000 1.067 100 I HN 0.666 nan 8.210 nan 0.000 0.413 101 R N 0.556 121.188 120.500 0.219 0.000 2.808 101 R HA 0.137 4.478 4.340 0.002 0.000 0.254 101 R C -0.541 175.884 176.300 0.208 0.000 1.145 101 R CA -0.292 55.935 56.100 0.212 0.000 1.066 101 R CB 0.494 30.849 30.300 0.092 0.000 1.268 101 R HN 0.067 nan 8.270 nan 0.000 0.447 102 D N 2.231 122.798 120.400 0.278 0.000 4.056 102 D HA -0.323 4.318 4.640 0.002 0.000 0.169 102 D C 0.729 177.169 176.300 0.233 0.000 0.744 102 D CA 2.477 56.645 54.000 0.280 0.000 1.006 102 D CB -0.547 40.364 40.800 0.186 0.000 0.448 102 D HN 0.559 nan 8.370 nan 0.000 0.412 103 L N 0.497 121.813 121.223 0.154 0.000 2.628 103 L HA 0.195 4.536 4.340 0.002 0.000 0.229 103 L C 0.147 177.041 176.870 0.039 0.000 1.137 103 L CA -0.134 54.748 54.840 0.070 0.000 0.909 103 L CB 0.507 42.617 42.059 0.084 0.000 1.137 103 L HN -0.032 nan 8.230 nan 0.000 0.470 104 V N 1.529 121.479 119.914 0.060 0.000 2.383 104 V HA 0.223 4.344 4.120 0.002 0.000 0.275 104 V C 0.352 176.457 176.094 0.019 0.000 1.036 104 V CA -0.636 61.688 62.300 0.039 0.000 0.889 104 V CB 1.502 33.354 31.823 0.049 0.000 0.985 104 V HN 0.051 nan 8.190 nan 0.000 0.459 105 V N 1.464 121.369 119.914 -0.014 0.000 2.966 105 V HA 0.653 4.774 4.120 0.002 0.000 0.317 105 V C -0.195 175.893 176.094 -0.010 0.000 1.070 105 V CA -0.831 61.451 62.300 -0.030 0.000 1.008 105 V CB 2.001 33.779 31.823 -0.074 0.000 1.070 105 V HN 0.729 nan 8.190 nan 0.000 0.457 106 D N 2.893 123.290 120.400 -0.004 0.000 2.411 106 D HA 0.291 4.932 4.640 0.002 0.000 0.225 106 D C 0.781 177.073 176.300 -0.013 0.000 1.156 106 D CA -0.358 53.653 54.000 0.018 0.000 0.874 106 D CB 1.011 41.831 40.800 0.033 0.000 1.034 106 D HN 0.543 nan 8.370 nan 0.000 0.502 107 M N 2.528 122.096 119.600 -0.053 0.000 2.659 107 M HA 0.090 4.571 4.480 0.002 0.000 0.243 107 M C 1.878 178.040 176.300 -0.231 0.000 1.111 107 M CA 0.092 55.240 55.300 -0.252 0.000 1.070 107 M CB -0.604 31.660 32.600 -0.560 0.000 1.525 107 M HN 0.498 nan 8.290 nan 0.000 0.517 108 G N 1.167 109.978 108.800 0.018 0.000 2.766 108 G HA2 -0.335 3.626 3.960 0.002 0.000 0.222 108 G HA3 -0.335 3.626 3.960 0.002 0.000 0.222 108 G C 1.359 176.333 174.900 0.124 0.000 1.225 108 G CA 1.243 46.418 45.100 0.125 0.000 0.784 108 G HN 0.447 nan 8.290 nan 0.000 0.631 109 Q N -0.913 118.954 119.800 0.111 0.000 2.226 109 Q HA -0.033 4.308 4.340 0.002 0.000 0.204 109 Q C 2.175 178.321 176.000 0.244 0.000 0.975 109 Q CA 1.130 57.020 55.803 0.146 0.000 0.866 109 Q CB -0.233 28.562 28.738 0.095 0.000 0.915 109 Q HN 0.560 nan 8.270 nan 0.000 0.440 110 F N -0.593 119.383 119.950 0.043 0.000 2.084 110 F HA -0.248 4.279 4.527 0.002 0.000 0.296 110 F C 1.388 177.206 175.800 0.030 0.000 1.111 110 F CA 1.389 59.387 58.000 -0.004 0.000 1.224 110 F CB -0.274 38.568 39.000 -0.262 0.000 0.991 110 F HN 0.070 nan 8.300 nan 0.000 0.471 111 Y N 0.502 120.899 120.300 0.163 0.000 2.181 111 Y HA -0.061 4.490 4.550 0.002 0.000 0.288 111 Y C 2.664 178.620 175.900 0.094 0.000 1.146 111 Y CA 0.652 58.803 58.100 0.085 0.000 1.164 111 Y CB -1.758 36.795 38.460 0.156 0.000 0.982 111 Y HN 0.159 nan 8.280 nan 0.000 0.515 112 A N 0.177 123.138 122.820 0.235 0.000 1.892 112 A HA -0.247 4.074 4.320 0.002 0.000 0.218 112 A C 2.172 179.813 177.584 0.096 0.000 1.188 112 A CA 1.883 54.010 52.037 0.150 0.000 0.631 112 A CB -0.592 18.481 19.000 0.122 0.000 0.822 112 A HN 0.354 nan 8.150 nan 0.000 0.447 113 Q N -1.755 118.092 119.800 0.078 0.000 2.167 113 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 113 Q C 1.888 177.891 176.000 0.005 0.000 0.970 113 Q CA 1.565 57.387 55.803 0.031 0.000 0.855 113 Q CB -0.743 28.022 28.738 0.045 0.000 0.911 113 Q HN 0.829 nan 8.270 nan 0.000 0.438 114 Y N 2.558 122.760 120.300 -0.163 0.000 2.097 114 Y HA -0.230 4.322 4.550 0.002 0.000 0.282 114 Y C 1.938 177.791 175.900 -0.078 0.000 1.152 114 Y CA 1.951 59.959 58.100 -0.153 0.000 1.136 114 Y CB -0.121 38.245 38.460 -0.156 0.000 0.975 114 Y HN 0.208 nan 8.280 nan 0.000 0.498 115 E N -0.093 120.069 120.200 -0.062 0.000 2.110 115 E HA -0.247 4.104 4.350 0.002 0.000 0.193 115 E C 2.150 178.667 176.600 -0.138 0.000 0.988 115 E CA 1.354 57.674 56.400 -0.133 0.000 0.804 115 E CB -0.288 29.416 29.700 0.008 0.000 0.745 115 E HN 0.419 nan 8.360 nan 0.000 0.458 116 K N 0.813 121.168 120.400 -0.075 0.000 2.127 116 K HA -0.187 4.134 4.320 0.002 0.000 0.208 116 K C 1.932 178.461 176.600 -0.118 0.000 1.047 116 K CA 1.569 57.816 56.287 -0.067 0.000 0.927 116 K CB -0.250 32.233 32.500 -0.028 0.000 0.716 116 K HN 0.214 nan 8.250 nan 0.000 0.450 117 I N -1.351 119.118 120.570 -0.168 0.000 3.749 117 I HA 0.096 4.267 4.170 0.002 0.000 0.314 117 I C -0.763 175.156 176.117 -0.331 0.000 1.267 117 I CA -0.033 61.156 61.300 -0.185 0.000 1.169 117 I CB -0.367 37.559 38.000 -0.123 0.000 1.009 117 I HN -0.054 nan 8.210 nan 0.000 0.444 118 K N 1.012 121.138 120.400 -0.457 0.000 3.974 118 K HA -0.111 4.210 4.320 0.002 0.000 0.280 118 K C -2.086 173.729 176.600 -1.309 0.000 0.949 118 K CA 0.499 56.260 56.287 -0.877 0.000 0.817 118 K CB -1.011 31.115 32.500 -0.623 0.000 1.535 118 K HN 0.387 nan 8.250 nan 0.000 0.444 119 P HA 0.005 nan 4.420 nan 0.000 0.218 119 P C -1.271 175.450 177.300 -0.965 0.000 1.793 119 P CA 0.200 62.778 63.100 -0.869 0.000 0.941 119 P CB -0.461 30.749 31.700 -0.816 0.000 1.919 120 Y N -2.095 117.491 120.300 -1.191 0.000 2.544 120 Y HA 0.464 5.015 4.550 0.002 0.000 0.342 120 Y C -0.345 175.032 175.900 -0.873 0.000 1.062 120 Y CA -2.408 55.200 58.100 -0.820 0.000 1.023 120 Y CB 0.366 38.617 38.460 -0.348 0.000 1.308 120 Y HN -0.235 nan 8.280 nan 0.000 0.457 121 L N 3.535 124.650 121.223 -0.180 0.000 2.559 121 L HA 0.205 4.546 4.340 0.002 0.000 0.274 121 L C -0.919 175.940 176.870 -0.019 0.000 1.205 121 L CA 0.580 55.417 54.840 -0.004 0.000 0.907 121 L CB -0.019 42.116 42.059 0.126 0.000 1.153 121 L HN 0.694 nan 8.230 nan 0.000 0.490 122 L N 6.503 127.702 121.223 -0.041 0.000 2.337 122 L HA 0.423 4.764 4.340 0.002 0.000 0.269 122 L C -0.292 176.572 176.870 -0.010 0.000 1.018 122 L CA -0.298 54.534 54.840 -0.013 0.000 0.876 122 L CB 0.738 42.777 42.059 -0.033 0.000 1.236 122 L HN 0.658 nan 8.230 nan 0.000 0.436 123 N N 2.214 120.916 118.700 0.003 0.000 2.407 123 N HA 0.084 4.826 4.740 0.002 0.000 0.277 123 N C 0.423 175.949 175.510 0.027 0.000 0.995 123 N CA -0.436 52.618 53.050 0.007 0.000 0.903 123 N CB 1.597 40.091 38.487 0.011 0.000 1.218 123 N HN 0.572 nan 8.380 nan 0.000 0.487 124 N N 3.061 121.774 118.700 0.022 0.000 2.571 124 N HA 0.050 4.792 4.740 0.002 0.000 0.189 124 N C 1.150 176.676 175.510 0.027 0.000 1.154 124 N CA 0.827 53.889 53.050 0.020 0.000 0.907 124 N CB -0.072 38.423 38.487 0.014 0.000 0.977 124 N HN 0.781 nan 8.380 nan 0.000 0.449 125 G N -1.251 107.577 108.800 0.046 0.000 2.205 125 G HA2 -0.347 3.614 3.960 0.002 0.000 0.261 125 G HA3 -0.347 3.614 3.960 0.002 0.000 0.261 125 G C -0.206 174.714 174.900 0.034 0.000 0.980 125 G CA 0.356 45.481 45.100 0.043 0.000 0.632 125 G HN 0.542 nan 8.290 nan 0.000 0.533 126 Q N 0.182 120.001 119.800 0.033 0.000 2.354 126 Q HA 0.455 4.797 4.340 0.002 0.000 0.244 126 Q C 0.591 176.610 176.000 0.031 0.000 0.969 126 Q CA -0.302 55.516 55.803 0.024 0.000 0.885 126 Q CB 0.343 29.093 28.738 0.020 0.000 1.241 126 Q HN 0.324 nan 8.270 nan 0.000 0.461 127 N N 0.944 119.656 118.700 0.019 0.000 2.688 127 N HA -0.124 4.617 4.740 0.002 0.000 0.258 127 N C -2.542 172.978 175.510 0.017 0.000 1.016 127 N CA 0.194 53.254 53.050 0.017 0.000 0.747 127 N CB -1.133 37.368 38.487 0.023 0.000 0.895 127 N HN 0.431 nan 8.380 nan 0.000 0.543 128 P HA 0.235 nan 4.420 nan 0.000 0.269 128 P C -2.062 175.193 177.300 -0.076 0.000 1.215 128 P CA -0.639 62.435 63.100 -0.044 0.000 0.780 128 P CB 0.163 31.835 31.700 -0.047 0.000 0.898 129 P HA 0.164 nan 4.420 nan 0.000 0.274 129 P C 0.397 177.633 177.300 -0.106 0.000 1.231 129 P CA -0.300 62.715 63.100 -0.143 0.000 0.790 129 P CB 0.555 32.096 31.700 -0.264 0.000 0.951 130 A N 2.782 125.561 122.820 -0.068 0.000 1.902 130 A HA -0.158 4.163 4.320 0.002 0.000 0.217 130 A C 1.568 179.116 177.584 -0.060 0.000 1.181 130 A CA 1.524 53.529 52.037 -0.053 0.000 0.623 130 A CB -0.393 18.586 19.000 -0.035 0.000 0.818 130 A HN 0.588 nan 8.150 nan 0.000 0.443 131 R N -1.292 119.166 120.500 -0.069 0.000 2.596 131 R HA 0.225 4.566 4.340 0.002 0.000 0.106 131 R C -0.282 175.962 176.300 -0.093 0.000 1.264 131 R CA -0.143 55.918 56.100 -0.066 0.000 1.064 131 R CB -0.116 30.160 30.300 -0.041 0.000 0.912 131 R HN 0.468 nan 8.270 nan 0.000 0.396 132 E N 3.191 123.354 120.200 -0.062 0.000 2.366 132 E HA 0.039 4.390 4.350 0.002 0.000 0.266 132 E C -0.709 175.855 176.600 -0.060 0.000 1.051 132 E CA -0.149 56.219 56.400 -0.053 0.000 0.884 132 E CB 0.458 30.154 29.700 -0.006 0.000 1.006 132 E HN 0.307 nan 8.360 nan 0.000 0.417 133 H N 1.938 121.001 119.070 -0.011 0.000 3.125 133 H HA -0.007 4.550 4.556 0.002 0.000 0.310 133 H C 0.039 175.357 175.328 -0.016 0.000 0.980 133 H CA 0.459 56.500 56.048 -0.012 0.000 1.422 133 H CB 0.219 29.975 29.762 -0.010 0.000 1.432 133 H HN 0.330 nan 8.280 nan 0.000 0.577 134 L N 4.334 125.617 121.223 0.099 0.000 2.325 134 L HA 0.139 4.480 4.340 0.002 0.000 0.284 134 L C 0.729 177.622 176.870 0.039 0.000 1.089 134 L CA 0.280 55.149 54.840 0.048 0.000 0.836 134 L CB 0.341 42.416 42.059 0.026 0.000 1.184 134 L HN 0.453 nan 8.230 nan 0.000 0.444 135 Q N 4.190 124.000 119.800 0.017 0.000 2.327 135 Q HA 0.366 4.707 4.340 0.002 0.000 0.270 135 Q C -0.704 175.286 176.000 -0.016 0.000 1.022 135 Q CA -0.939 54.860 55.803 -0.007 0.000 0.773 135 Q CB 1.484 30.207 28.738 -0.025 0.000 1.251 135 Q HN 0.478 nan 8.270 nan 0.000 0.457 136 M N 4.249 123.839 119.600 -0.016 0.000 2.248 136 M HA 0.109 4.590 4.480 0.002 0.000 0.337 136 M C -1.742 174.544 176.300 -0.023 0.000 1.121 136 M CA -1.884 53.406 55.300 -0.017 0.000 1.155 136 M CB -0.255 32.337 32.600 -0.014 0.000 1.514 136 M HN 0.430 nan 8.290 nan 0.000 0.452 137 P HA -0.194 nan 4.420 nan 0.000 0.216 137 P C 1.271 178.557 177.300 -0.023 0.000 1.150 137 P CA 1.339 64.426 63.100 -0.022 0.000 0.843 137 P CB 0.002 31.694 31.700 -0.015 0.000 0.787 138 E N -0.128 120.060 120.200 -0.019 0.000 2.118 138 E HA -0.269 4.082 4.350 0.002 0.000 0.195 138 E C 1.870 178.452 176.600 -0.029 0.000 0.992 138 E CA 1.308 57.696 56.400 -0.020 0.000 0.804 138 E CB -0.168 29.523 29.700 -0.016 0.000 0.741 138 E HN 0.333 nan 8.360 nan 0.000 0.458 139 Q N -0.412 119.366 119.800 -0.036 0.000 2.137 139 Q HA -0.104 4.237 4.340 0.002 0.000 0.198 139 Q C 2.197 178.159 176.000 -0.064 0.000 0.960 139 Q CA 1.001 56.774 55.803 -0.050 0.000 0.847 139 Q CB -0.053 28.655 28.738 -0.050 0.000 0.915 139 Q HN -0.003 nan 8.270 nan 0.000 0.448 140 R N 1.702 122.166 120.500 -0.060 0.000 2.152 140 R HA -0.142 4.199 4.340 0.002 0.000 0.232 140 R C 1.320 177.580 176.300 -0.066 0.000 1.117 140 R CA 1.518 57.571 56.100 -0.078 0.000 0.981 140 R CB -0.096 30.160 30.300 -0.075 0.000 0.870 140 R HN 0.291 nan 8.270 nan 0.000 0.451 141 E N 0.066 120.243 120.200 -0.039 0.000 2.204 141 E HA -0.135 4.216 4.350 0.002 0.000 0.194 141 E C 1.483 178.076 176.600 -0.012 0.000 0.989 141 E CA 1.028 57.420 56.400 -0.014 0.000 0.824 141 E CB 0.042 29.739 29.700 -0.005 0.000 0.756 141 E HN 0.370 nan 8.360 nan 0.000 0.477 142 K N 0.403 120.778 120.400 -0.042 0.000 2.362 142 K HA -0.053 4.268 4.320 0.002 0.000 0.200 142 K C 1.817 178.378 176.600 -0.064 0.000 1.046 142 K CA 0.588 56.841 56.287 -0.056 0.000 0.952 142 K CB 0.084 32.522 32.500 -0.103 0.000 0.753 142 K HN 0.200 nan 8.250 nan 0.000 0.466 143 L N 0.872 122.059 121.223 -0.061 0.000 2.418 143 L HA -0.008 4.334 4.340 0.002 0.000 0.218 143 L C 0.079 177.028 176.870 0.132 0.000 1.125 143 L CA 0.241 55.060 54.840 -0.034 0.000 0.835 143 L CB -0.167 41.823 42.059 -0.115 0.000 0.953 143 L HN 0.060 nan 8.230 nan 0.000 0.454 144 D N 0.766 121.239 120.400 0.123 0.000 2.383 144 D HA 0.289 4.930 4.640 0.002 0.000 0.252 144 D C 1.138 177.498 176.300 0.101 0.000 1.166 144 D CA 1.171 55.277 54.000 0.176 0.000 0.879 144 D CB 1.290 42.160 40.800 0.116 0.000 1.164 144 D HN 0.261 nan 8.370 nan 0.000 0.462 145 G N 1.800 110.629 108.800 0.048 0.000 2.176 145 G HA2 -0.246 3.716 3.960 0.002 0.000 0.232 145 G HA3 -0.246 3.716 3.960 0.002 0.000 0.232 145 G C 0.805 175.708 174.900 0.006 0.000 0.986 145 G CA 0.240 45.343 45.100 0.005 0.000 0.643 145 G HN 0.500 nan 8.290 nan 0.000 0.522 146 L N -1.377 119.862 121.223 0.027 0.000 2.663 146 L HA 0.240 4.581 4.340 0.002 0.000 0.218 146 L C 2.239 179.111 176.870 0.003 0.000 1.043 146 L CA 0.747 55.605 54.840 0.029 0.000 0.876 146 L CB -0.311 41.773 42.059 0.042 0.000 1.263 146 L HN 0.349 nan 8.230 nan 0.000 0.486 147 Y N 0.147 120.405 120.300 -0.070 0.000 2.546 147 Y HA 0.117 4.667 4.550 0.001 0.000 0.287 147 Y C 1.619 177.498 175.900 -0.034 0.000 1.158 147 Y CA 0.324 58.380 58.100 -0.075 0.000 1.307 147 Y CB -0.434 37.971 38.460 -0.091 0.000 1.036 147 Y HN 0.066 nan 8.280 nan 0.000 0.532 148 E N 0.371 120.208 120.200 -0.605 0.000 2.478 148 E HA 0.032 4.383 4.350 0.002 0.000 0.194 148 E C 0.603 177.063 176.600 -0.233 0.000 1.045 148 E CA 0.149 56.216 56.400 -0.555 0.000 0.868 148 E CB -0.192 29.194 29.700 -0.524 0.000 0.885 148 E HN 0.451 nan 8.360 nan 0.000 0.505 149 C N 1.712 120.924 119.300 -0.146 0.000 2.538 149 C HA 0.001 4.462 4.460 0.002 0.000 0.408 149 C C 1.668 176.626 174.990 -0.054 0.000 1.421 149 C CA -0.294 58.678 59.018 -0.077 0.000 1.642 149 C CB -0.723 26.991 27.740 -0.044 0.000 2.553 149 C HN 0.610 nan 8.230 nan 0.000 0.604 150 I N 4.423 124.970 120.570 -0.038 0.000 3.904 150 I HA 0.259 4.430 4.170 0.002 0.000 0.333 150 I C 0.618 176.743 176.117 0.013 0.000 1.361 150 I CA -0.190 61.099 61.300 -0.018 0.000 1.116 150 I CB -0.521 37.465 38.000 -0.023 0.000 1.028 150 I HN 0.763 nan 8.210 nan 0.000 0.398 151 L N 1.662 122.903 121.223 0.031 0.000 3.879 151 L HA -0.270 4.072 4.340 0.002 0.000 0.481 151 L C 1.549 178.496 176.870 0.128 0.000 1.232 151 L CA 0.306 55.247 54.840 0.168 0.000 0.736 151 L CB -1.840 40.300 42.059 0.135 0.000 1.511 151 L HN 0.820 nan 8.230 nan 0.000 0.830 152 C N -2.076 117.213 119.300 -0.018 0.000 2.634 152 C HA 0.642 5.103 4.460 0.002 0.000 0.268 152 C C 2.029 176.808 174.990 -0.353 0.000 1.322 152 C CA 0.325 59.265 59.018 -0.129 0.000 1.737 152 C CB 0.312 27.996 27.740 -0.093 0.000 1.976 152 C HN 1.483 nan 8.230 nan 0.000 0.547 153 A N -0.985 121.488 122.820 -0.577 0.000 3.383 153 A HA -0.263 4.058 4.320 0.002 0.000 0.264 153 A C 1.452 178.764 177.584 -0.453 0.000 1.154 153 A CA 1.030 52.447 52.037 -1.034 0.000 1.179 153 A CB -2.659 15.514 19.000 -1.379 0.000 1.133 153 A HN 0.767 nan 8.150 nan 0.000 0.933 154 C N -0.359 118.787 119.300 -0.256 0.000 2.413 154 C HA -0.251 4.210 4.460 0.002 0.000 0.277 154 C C 3.002 177.917 174.990 -0.125 0.000 1.228 154 C CA 1.874 60.801 59.018 -0.152 0.000 1.731 154 C CB -1.757 25.920 27.740 -0.104 0.000 2.042 154 C HN 1.249 nan 8.230 nan 0.000 0.468 155 C N -0.208 119.020 119.300 -0.120 0.000 2.462 155 C HA -0.048 4.413 4.460 0.002 0.000 0.278 155 C C 2.829 177.723 174.990 -0.160 0.000 1.253 155 C CA 1.306 60.257 59.018 -0.111 0.000 1.713 155 C CB -1.594 26.092 27.740 -0.089 0.000 2.049 155 C HN 0.558 nan 8.230 nan 0.000 0.477 156 S N 1.685 117.252 115.700 -0.221 0.000 2.368 156 S HA -0.144 4.327 4.470 0.002 0.000 0.225 156 S C 2.003 176.438 174.600 -0.276 0.000 1.030 156 S CA 2.179 60.105 58.200 -0.456 0.000 0.999 156 S CB -0.822 61.910 63.200 -0.780 0.000 0.844 156 S HN 0.925 nan 8.310 nan 0.000 0.459 157 T N -0.079 114.418 114.554 -0.095 0.000 3.160 157 T HA 0.077 4.428 4.350 0.002 0.000 0.257 157 T C 1.329 176.223 174.700 0.323 0.000 1.147 157 T CA 0.885 63.111 62.100 0.211 0.000 1.064 157 T CB -0.200 68.727 68.868 0.098 0.000 0.949 157 T HN 0.380 nan 8.240 nan 0.000 0.526 158 S N -0.832 114.889 115.700 0.035 0.000 2.578 158 S HA 0.268 4.739 4.470 0.002 0.000 0.231 158 S C 0.511 174.850 174.600 -0.435 0.000 0.994 158 S CA -0.679 57.513 58.200 -0.012 0.000 0.956 158 S CB -0.629 62.567 63.200 -0.006 0.000 0.870 158 S HN 0.536 nan 8.310 nan 0.000 0.494 159 C N 3.420 122.368 119.300 -0.587 0.000 2.239 159 C HA 0.625 5.086 4.460 0.002 0.000 0.325 159 C C -1.355 172.917 174.990 -1.197 0.000 1.231 159 C CA -1.927 56.702 59.018 -0.649 0.000 1.652 159 C CB 0.738 28.350 27.740 -0.213 0.000 2.284 159 C HN 0.303 nan 8.230 nan 0.000 0.499 160 P HA -0.118 nan 4.420 nan 0.000 0.216 160 P C 1.793 178.731 177.300 -0.604 0.000 1.153 160 P CA 1.609 64.070 63.100 -1.064 0.000 0.858 160 P CB 0.152 31.625 31.700 -0.378 0.000 0.789 161 S N -1.856 113.664 115.700 -0.300 0.000 2.399 161 S HA -0.140 4.331 4.470 0.002 0.000 0.231 161 S C 1.562 176.196 174.600 0.057 0.000 1.022 161 S CA 0.815 58.909 58.200 -0.177 0.000 0.983 161 S CB -0.993 61.850 63.200 -0.596 0.000 0.803 161 S HN 0.109 nan 8.310 nan 0.000 0.480 162 F N 0.735 120.689 119.950 0.007 0.000 2.293 162 F HA 0.009 4.537 4.527 0.002 0.000 0.297 162 F C 1.592 177.455 175.800 0.104 0.000 1.089 162 F CA 0.722 58.834 58.000 0.188 0.000 1.377 162 F CB -0.198 38.866 39.000 0.107 0.000 1.051 162 F HN 0.246 nan 8.300 nan 0.000 0.511 163 W N -0.291 120.875 121.300 -0.222 0.000 2.358 163 W HA -0.166 4.495 4.660 0.002 0.000 0.303 163 W C 2.042 178.364 176.519 -0.327 0.000 1.208 163 W CA 0.863 57.904 57.345 -0.507 0.000 1.274 163 W CB -1.751 27.087 29.460 -1.036 0.000 1.138 163 W HN 0.176 nan 8.180 nan 0.000 0.515 164 W N -0.659 120.785 121.300 0.239 0.000 2.737 164 W HA 0.013 4.674 4.660 0.002 0.000 0.262 164 W C 0.493 177.064 176.519 0.087 0.000 1.282 164 W CA 0.215 57.649 57.345 0.149 0.000 1.386 164 W CB -0.191 29.360 29.460 0.151 0.000 1.099 164 W HN -0.282 nan 8.180 nan 0.000 0.621 165 N N 0.370 119.225 118.700 0.259 0.000 2.687 165 N HA 0.080 4.821 4.740 0.002 0.000 0.275 165 N C -2.369 173.158 175.510 0.029 0.000 1.789 165 N CA -0.644 52.500 53.050 0.157 0.000 0.806 165 N CB 0.766 39.414 38.487 0.268 0.000 1.256 165 N HN -0.066 nan 8.380 nan 0.000 0.500 166 P HA -0.068 nan 4.420 nan 0.000 0.231 166 P C 0.277 177.439 177.300 -0.229 0.000 1.158 166 P CA 1.241 63.964 63.100 -0.628 0.000 0.763 166 P CB 0.341 31.641 31.700 -0.668 0.000 0.805 167 D N -1.868 118.486 120.400 -0.076 0.000 2.500 167 D HA 0.057 4.698 4.640 0.002 0.000 0.217 167 D C 1.358 177.652 176.300 -0.010 0.000 1.159 167 D CA 0.081 54.066 54.000 -0.025 0.000 0.828 167 D CB -0.026 40.752 40.800 -0.037 0.000 1.039 167 D HN 0.089 nan 8.370 nan 0.000 0.512 168 K N -0.890 119.516 120.400 0.011 0.000 2.403 168 K HA 0.163 4.484 4.320 0.002 0.000 0.199 168 K C 0.002 176.751 176.600 0.248 0.000 1.199 168 K CA -0.305 55.976 56.287 -0.009 0.000 0.924 168 K CB 0.893 33.156 32.500 -0.395 0.000 1.137 168 K HN -0.022 nan 8.250 nan 0.000 0.510 169 F N 1.876 121.924 119.950 0.164 0.000 2.399 169 F HA 0.136 4.665 4.527 0.002 0.000 0.342 169 F C 1.134 177.060 175.800 0.211 0.000 1.106 169 F CA -0.871 57.259 58.000 0.217 0.000 1.196 169 F CB 0.588 39.729 39.000 0.234 0.000 1.163 169 F HN -0.149 nan 8.300 nan 0.000 0.547 170 I N 3.490 123.805 120.570 -0.424 0.000 2.500 170 I HA 0.095 4.266 4.170 0.002 0.000 0.252 170 I C 1.302 177.058 176.117 -0.601 0.000 1.142 170 I CA 1.505 62.576 61.300 -0.381 0.000 1.451 170 I CB -1.730 36.107 38.000 -0.272 0.000 1.093 170 I HN 0.774 nan 8.210 nan 0.000 0.430 171 G N 1.127 109.042 108.800 -1.475 0.000 2.758 171 G HA2 -0.155 3.806 3.960 0.002 0.000 0.686 171 G HA3 -0.155 3.806 3.960 0.002 0.000 0.686 171 G C -1.986 172.592 174.900 -0.537 0.000 1.389 171 G CA -0.369 44.162 45.100 -0.947 0.000 0.845 171 G HN 0.011 nan 8.290 nan 0.000 0.572 172 P HA -0.122 nan 4.420 nan 0.000 0.213 172 P C 2.377 179.585 177.300 -0.153 0.000 1.170 172 P CA 3.205 66.206 63.100 -0.165 0.000 0.902 172 P CB -0.143 31.485 31.700 -0.120 0.000 0.789 173 A N -0.243 122.490 122.820 -0.145 0.000 1.884 173 A HA -0.187 4.134 4.320 0.002 0.000 0.219 173 A C 2.564 180.069 177.584 -0.132 0.000 1.197 173 A CA 2.619 54.598 52.037 -0.096 0.000 0.637 173 A CB -1.989 17.012 19.000 0.000 0.000 0.827 173 A HN 0.315 nan 8.150 nan 0.000 0.450 174 G N -0.524 108.149 108.800 -0.213 0.000 2.404 174 G HA2 -0.134 3.827 3.960 0.002 0.000 0.215 174 G HA3 -0.134 3.827 3.960 0.002 0.000 0.215 174 G C 1.556 176.420 174.900 -0.060 0.000 1.174 174 G CA 0.968 46.002 45.100 -0.110 0.000 0.780 174 G HN 0.435 nan 8.290 nan 0.000 0.537 175 L N -0.189 120.960 121.223 -0.125 0.000 2.127 175 L HA -0.043 4.298 4.340 0.002 0.000 0.211 175 L C 2.720 179.593 176.870 0.006 0.000 1.089 175 L CA 0.427 55.221 54.840 -0.076 0.000 0.757 175 L CB -0.366 41.618 42.059 -0.124 0.000 0.899 175 L HN 0.228 nan 8.230 nan 0.000 0.434 176 L N 0.075 121.299 121.223 0.002 0.000 2.017 176 L HA -0.191 4.150 4.340 0.002 0.000 0.208 176 L C 2.688 179.614 176.870 0.093 0.000 1.073 176 L CA 1.927 56.800 54.840 0.055 0.000 0.745 176 L CB -0.451 41.619 42.059 0.018 0.000 0.894 176 L HN 0.158 nan 8.230 nan 0.000 0.432 177 A N -0.585 122.293 122.820 0.096 0.000 1.933 177 A HA -0.125 4.196 4.320 0.002 0.000 0.218 177 A C 2.433 180.116 177.584 0.166 0.000 1.175 177 A CA 1.696 53.827 52.037 0.156 0.000 0.628 177 A CB -1.122 18.083 19.000 0.341 0.000 0.814 177 A HN 0.583 nan 8.150 nan 0.000 0.444 178 A N -1.538 121.360 122.820 0.131 0.000 1.902 178 A HA -0.130 4.192 4.320 0.002 0.000 0.217 178 A C 2.156 179.840 177.584 0.166 0.000 1.181 178 A CA 1.710 53.823 52.037 0.128 0.000 0.623 178 A CB -0.782 18.252 19.000 0.056 0.000 0.818 178 A HN 0.682 nan 8.150 nan 0.000 0.443 179 Y N 1.100 121.409 120.300 0.014 0.000 2.293 179 Y HA -0.175 4.376 4.550 0.002 0.000 0.291 179 Y C 2.387 178.270 175.900 -0.028 0.000 1.137 179 Y CA 1.804 59.908 58.100 0.006 0.000 1.202 179 Y CB -0.383 38.086 38.460 0.016 0.000 0.990 179 Y HN 0.426 nan 8.280 nan 0.000 0.537 180 R N -0.659 119.770 120.500 -0.118 0.000 2.159 180 R HA -0.167 4.174 4.340 0.002 0.000 0.237 180 R C 1.075 177.056 176.300 -0.533 0.000 1.131 180 R CA 2.115 58.010 56.100 -0.343 0.000 0.982 180 R CB -1.125 28.974 30.300 -0.336 0.000 0.868 180 R HN 0.298 nan 8.270 nan 0.000 0.453 181 F N -0.478 119.399 119.950 -0.122 0.000 2.582 181 F HA 0.285 4.813 4.527 0.002 0.000 0.290 181 F C 1.666 177.380 175.800 -0.144 0.000 1.115 181 F CA 0.029 57.952 58.000 -0.128 0.000 1.445 181 F CB -0.002 38.923 39.000 -0.125 0.000 1.126 181 F HN -0.101 nan 8.300 nan 0.000 0.574 182 L N 0.135 121.359 121.223 0.001 0.000 2.131 182 L HA -0.160 4.181 4.340 0.002 0.000 0.210 182 L C 1.504 178.274 176.870 -0.167 0.000 1.092 182 L CA 1.140 55.956 54.840 -0.039 0.000 0.759 182 L CB -0.420 41.678 42.059 0.065 0.000 0.903 182 L HN 0.166 nan 8.230 nan 0.000 0.435 183 I N -4.388 115.957 120.570 -0.375 0.000 3.941 183 I HA 0.195 4.366 4.170 0.002 0.000 0.335 183 I C 0.321 176.295 176.117 -0.239 0.000 1.402 183 I CA -0.496 60.597 61.300 -0.346 0.000 1.112 183 I CB -0.429 37.248 38.000 -0.539 0.000 1.043 183 I HN -0.121 nan 8.210 nan 0.000 0.395 184 D N 1.826 122.111 120.400 -0.193 0.000 2.338 184 D HA 0.042 4.683 4.640 0.002 0.000 0.255 184 D C 1.523 177.760 176.300 -0.105 0.000 1.237 184 D CA 0.645 54.556 54.000 -0.148 0.000 0.883 184 D CB 1.319 42.048 40.800 -0.118 0.000 1.087 184 D HN 0.337 nan 8.370 nan 0.000 0.485 185 S N 4.237 119.873 115.700 -0.105 0.000 2.420 185 S HA -0.230 4.242 4.470 0.002 0.000 0.237 185 S C 1.544 176.086 174.600 -0.098 0.000 1.023 185 S CA 0.807 58.956 58.200 -0.085 0.000 0.991 185 S CB -0.118 63.041 63.200 -0.069 0.000 0.792 185 S HN 0.568 nan 8.310 nan 0.000 0.488 186 R N 1.167 121.583 120.500 -0.140 0.000 2.307 186 R HA 0.224 4.565 4.340 0.002 0.000 0.199 186 R C -0.024 176.166 176.300 -0.183 0.000 1.000 186 R CA 0.715 56.663 56.100 -0.254 0.000 1.023 186 R CB -0.302 29.765 30.300 -0.389 0.000 0.908 186 R HN 0.510 nan 8.270 nan 0.000 0.473 187 D N 0.400 120.752 120.400 -0.080 0.000 2.313 187 D HA 0.012 4.653 4.640 0.002 0.000 0.239 187 D C 0.706 176.988 176.300 -0.030 0.000 1.142 187 D CA -0.169 53.815 54.000 -0.027 0.000 0.847 187 D CB 1.184 42.013 40.800 0.048 0.000 1.082 187 D HN 0.045 nan 8.370 nan 0.000 0.480 188 T N 0.510 115.048 114.554 -0.027 0.000 3.145 188 T HA 0.138 4.489 4.350 0.002 0.000 0.255 188 T C 0.491 175.185 174.700 -0.010 0.000 1.039 188 T CA -0.277 61.813 62.100 -0.016 0.000 0.928 188 T CB 0.174 69.037 68.868 -0.008 0.000 1.029 188 T HN 0.238 nan 8.240 nan 0.000 0.554 189 E N 1.201 121.393 120.200 -0.013 0.000 2.496 189 E HA 0.200 4.551 4.350 0.002 0.000 0.202 189 E C 1.058 177.652 176.600 -0.009 0.000 1.021 189 E CA -0.070 56.323 56.400 -0.013 0.000 1.015 189 E CB 0.252 29.938 29.700 -0.024 0.000 1.102 189 E HN 0.456 nan 8.360 nan 0.000 0.452 190 T N 1.074 115.627 114.554 -0.002 0.000 2.684 190 T HA -0.148 4.203 4.350 0.002 0.000 0.267 190 T C 1.152 175.860 174.700 0.012 0.000 1.036 190 T CA 1.437 63.541 62.100 0.006 0.000 1.148 190 T CB 0.046 68.918 68.868 0.007 0.000 0.863 190 T HN 0.143 nan 8.240 nan 0.000 0.436 191 D N 0.589 120.995 120.400 0.011 0.000 2.144 191 D HA -0.030 4.611 4.640 0.002 0.000 0.200 191 D C 2.350 178.658 176.300 0.014 0.000 0.978 191 D CA 0.862 54.872 54.000 0.016 0.000 0.833 191 D CB -0.558 40.252 40.800 0.016 0.000 0.961 191 D HN 0.284 nan 8.370 nan 0.000 0.470 192 S N 0.057 115.761 115.700 0.006 0.000 2.368 192 S HA -0.148 4.323 4.470 0.002 0.000 0.225 192 S C 1.905 176.504 174.600 -0.002 0.000 1.030 192 S CA 0.922 59.124 58.200 0.002 0.000 0.999 192 S CB 0.080 63.277 63.200 -0.004 0.000 0.844 192 S HN 0.151 nan 8.310 nan 0.000 0.459 193 R N 0.321 120.816 120.500 -0.008 0.000 2.070 193 R HA -0.006 4.335 4.340 0.002 0.000 0.233 193 R C 2.417 178.720 176.300 0.005 0.000 1.137 193 R CA 1.654 57.746 56.100 -0.015 0.000 0.945 193 R CB -0.698 29.593 30.300 -0.016 0.000 0.845 193 R HN 0.413 nan 8.270 nan 0.000 0.430 194 L N 0.894 122.129 121.223 0.020 0.000 2.079 194 L HA -0.215 4.127 4.340 0.002 0.000 0.210 194 L C 1.725 178.618 176.870 0.038 0.000 1.081 194 L CA 1.150 56.009 54.840 0.033 0.000 0.752 194 L CB -0.488 41.597 42.059 0.042 0.000 0.896 194 L HN 0.165 nan 8.230 nan 0.000 0.433 195 D N 0.011 120.431 120.400 0.033 0.000 2.218 195 D HA -0.127 4.514 4.640 0.002 0.000 0.204 195 D C 2.036 178.360 176.300 0.040 0.000 0.976 195 D CA 1.353 55.377 54.000 0.039 0.000 0.853 195 D CB -0.216 40.602 40.800 0.030 0.000 0.939 195 D HN 0.364 nan 8.370 nan 0.000 0.481 196 G N -0.345 108.471 108.800 0.027 0.000 2.813 196 G HA2 0.006 3.968 3.960 0.002 0.000 0.209 196 G HA3 0.006 3.968 3.960 0.002 0.000 0.209 196 G C 1.104 176.027 174.900 0.038 0.000 1.150 196 G CA -0.063 45.053 45.100 0.026 0.000 0.785 196 G HN 0.257 nan 8.290 nan 0.000 0.535 197 L N 0.514 121.762 121.223 0.042 0.000 2.965 197 L HA 0.272 4.613 4.340 0.002 0.000 0.254 197 L C 1.506 178.428 176.870 0.087 0.000 1.220 197 L CA -0.127 54.740 54.840 0.044 0.000 1.023 197 L CB 0.931 42.991 42.059 0.001 0.000 1.355 197 L HN 0.019 nan 8.230 nan 0.000 0.545 198 S N -0.983 114.792 115.700 0.125 0.000 2.535 198 S HA 0.017 4.489 4.470 0.002 0.000 0.214 198 S C 0.664 175.397 174.600 0.222 0.000 0.980 198 S CA -0.356 57.958 58.200 0.189 0.000 0.907 198 S CB -0.095 63.185 63.200 0.134 0.000 0.790 198 S HN 0.535 nan 8.310 nan 0.000 0.510 199 D N 1.467 121.987 120.400 0.200 0.000 2.393 199 D HA 0.192 4.833 4.640 0.002 0.000 0.246 199 D C 1.023 177.483 176.300 0.267 0.000 1.275 199 D CA -0.082 54.042 54.000 0.207 0.000 0.979 199 D CB 0.809 41.738 40.800 0.215 0.000 1.101 199 D HN 0.050 nan 8.370 nan 0.000 0.505 200 A N -0.866 122.076 122.820 0.203 0.000 2.206 200 A HA 0.087 4.408 4.320 0.002 0.000 0.211 200 A C 1.458 179.028 177.584 -0.024 0.000 1.158 200 A CA 0.329 52.401 52.037 0.058 0.000 0.761 200 A CB -0.568 18.359 19.000 -0.122 0.000 0.801 200 A HN 0.480 nan 8.150 nan 0.000 0.473 201 F N -1.392 118.672 119.950 0.190 0.000 2.537 201 F HA 0.059 4.587 4.527 0.002 0.000 0.277 201 F C 2.575 178.540 175.800 0.274 0.000 1.013 201 F CA 0.941 59.058 58.000 0.195 0.000 1.332 201 F CB -0.390 38.708 39.000 0.163 0.000 1.108 201 F HN 0.066 nan 8.300 nan 0.000 0.679 202 S N 0.355 116.292 115.700 0.395 0.000 2.380 202 S HA -0.197 4.274 4.470 0.002 0.000 0.229 202 S C 1.945 176.683 174.600 0.231 0.000 1.050 202 S CA 2.076 60.428 58.200 0.254 0.000 1.100 202 S CB -0.573 62.707 63.200 0.133 0.000 0.984 202 S HN 0.139 nan 8.310 nan 0.000 0.434 203 V N -0.928 119.047 119.914 0.101 0.000 3.151 203 V HA 0.215 4.336 4.120 0.002 0.000 0.241 203 V C 1.327 177.384 176.094 -0.060 0.000 1.173 203 V CA 0.546 62.811 62.300 -0.058 0.000 1.154 203 V CB -0.471 31.106 31.823 -0.410 0.000 0.898 203 V HN 0.360 nan 8.190 nan 0.000 0.473 204 F N 0.451 120.454 119.950 0.088 0.000 2.802 204 F HA 0.126 4.654 4.527 0.002 0.000 0.300 204 F C 2.187 177.887 175.800 -0.166 0.000 1.168 204 F CA 0.382 58.363 58.000 -0.030 0.000 1.433 204 F CB -0.265 38.707 39.000 -0.047 0.000 1.115 204 F HN -0.038 nan 8.300 nan 0.000 0.582 205 R N -0.431 119.998 120.500 -0.119 0.000 2.339 205 R HA -0.044 4.297 4.340 0.002 0.000 0.199 205 R C 0.291 176.076 176.300 -0.858 0.000 1.018 205 R CA 0.139 55.920 56.100 -0.532 0.000 1.036 205 R CB -1.022 28.831 30.300 -0.746 0.000 0.899 205 R HN 0.229 nan 8.270 nan 0.000 0.473 206 C N 1.768 120.752 119.300 -0.525 0.000 2.325 206 C HA 0.220 4.681 4.460 0.002 0.000 0.347 206 C C 1.367 176.168 174.990 -0.313 0.000 1.263 206 C CA -0.704 58.067 59.018 -0.411 0.000 1.806 206 C CB -0.154 27.559 27.740 -0.045 0.000 2.405 206 C HN 0.449 nan 8.230 nan 0.000 0.537 207 H N 2.798 121.822 119.070 -0.077 0.000 2.551 207 H HA 0.157 4.714 4.556 0.002 0.000 0.271 207 H C 1.263 176.571 175.328 -0.034 0.000 0.984 207 H CA 0.680 56.701 56.048 -0.045 0.000 1.164 207 H CB 0.092 29.826 29.762 -0.047 0.000 1.437 207 H HN 0.879 nan 8.280 nan 0.000 0.550 208 S N 0.336 116.063 115.700 0.044 0.000 3.787 208 S HA -0.140 4.331 4.470 0.002 0.000 0.321 208 S C 1.470 176.084 174.600 0.023 0.000 1.119 208 S CA 0.487 58.699 58.200 0.019 0.000 0.918 208 S CB -2.152 61.057 63.200 0.016 0.000 0.913 208 S HN 0.417 nan 8.310 nan 0.000 0.506 209 I N 0.399 120.984 120.570 0.025 0.000 2.264 209 I HA -0.195 3.976 4.170 0.002 0.000 0.248 209 I C 1.858 177.965 176.117 -0.017 0.000 1.111 209 I CA 1.738 63.042 61.300 0.007 0.000 1.382 209 I CB -0.273 37.719 38.000 -0.013 0.000 1.060 209 I HN 0.559 nan 8.210 nan 0.000 0.418 210 M N -1.237 118.345 119.600 -0.029 0.000 2.943 210 M HA -0.269 4.212 4.480 0.002 0.000 0.198 210 M C 0.704 176.980 176.300 -0.041 0.000 0.606 210 M CA 0.321 55.601 55.300 -0.034 0.000 0.744 210 M CB -2.028 30.557 32.600 -0.025 0.000 2.671 210 M HN 0.269 nan 8.290 nan 0.000 0.342 211 N N 1.050 119.717 118.700 -0.056 0.000 2.149 211 N HA -0.097 4.644 4.740 0.002 0.000 0.188 211 N C 1.666 177.139 175.510 -0.063 0.000 1.019 211 N CA 2.096 55.109 53.050 -0.062 0.000 0.857 211 N CB -0.379 38.047 38.487 -0.102 0.000 0.997 211 N HN 0.847 nan 8.380 nan 0.000 0.426 212 C N -0.845 118.412 119.300 -0.071 0.000 2.398 212 C HA -0.048 4.414 4.460 0.002 0.000 0.276 212 C C 2.640 177.597 174.990 -0.054 0.000 1.222 212 C CA 0.303 59.280 59.018 -0.069 0.000 1.746 212 C CB -1.341 26.359 27.740 -0.066 0.000 2.039 212 C HN 0.162 nan 8.230 nan 0.000 0.470 213 V N 3.000 122.887 119.914 -0.046 0.000 2.307 213 V HA -0.175 3.946 4.120 0.002 0.000 0.245 213 V C 2.910 178.983 176.094 -0.034 0.000 1.045 213 V CA 2.572 64.849 62.300 -0.039 0.000 1.024 213 V CB -1.294 30.507 31.823 -0.036 0.000 0.651 213 V HN 0.787 nan 8.190 nan 0.000 0.449 214 S N 0.908 116.590 115.700 -0.031 0.000 2.500 214 S HA -0.103 4.368 4.470 0.002 0.000 0.239 214 S C 1.676 176.261 174.600 -0.025 0.000 0.989 214 S CA 1.406 59.591 58.200 -0.024 0.000 0.951 214 S CB -0.384 62.805 63.200 -0.019 0.000 0.759 214 S HN 0.670 nan 8.310 nan 0.000 0.523 215 V N -2.246 117.648 119.914 -0.033 0.000 3.455 215 V HA 0.333 4.454 4.120 0.002 0.000 0.250 215 V C 1.339 177.409 176.094 -0.040 0.000 1.230 215 V CA -0.260 62.019 62.300 -0.034 0.000 1.105 215 V CB -1.076 30.725 31.823 -0.037 0.000 0.850 215 V HN 0.555 nan 8.190 nan 0.000 0.461 216 C N 5.545 124.819 119.300 -0.043 0.000 2.531 216 C HA 0.230 4.691 4.460 0.002 0.000 0.401 216 C C 0.242 175.207 174.990 -0.042 0.000 1.473 216 C CA -0.142 58.848 59.018 -0.046 0.000 1.472 216 C CB 0.126 27.840 27.740 -0.044 0.000 2.429 216 C HN 0.570 nan 8.230 nan 0.000 0.620 217 P HA -0.056 nan 4.420 nan 0.000 0.230 217 P C 0.680 177.955 177.300 -0.041 0.000 1.158 217 P CA 1.322 64.398 63.100 -0.040 0.000 0.769 217 P CB 0.004 31.679 31.700 -0.042 0.000 0.807 218 K N -0.810 119.561 120.400 -0.048 0.000 2.372 218 K HA 0.267 4.588 4.320 0.002 0.000 0.200 218 K C 1.342 177.911 176.600 -0.051 0.000 1.022 218 K CA 0.254 56.508 56.287 -0.056 0.000 1.125 218 K CB -0.661 31.794 32.500 -0.075 0.000 0.855 218 K HN 0.181 nan 8.250 nan 0.000 0.524 219 G N 1.874 110.649 108.800 -0.041 0.000 2.179 219 G HA2 -0.281 3.680 3.960 0.002 0.000 0.257 219 G HA3 -0.281 3.680 3.960 0.002 0.000 0.257 219 G C 0.185 175.065 174.900 -0.034 0.000 1.010 219 G CA 0.328 45.408 45.100 -0.034 0.000 0.736 219 G HN 0.253 nan 8.290 nan 0.000 0.513 220 L N -0.727 120.472 121.223 -0.040 0.000 2.475 220 L HA 0.491 4.832 4.340 0.002 0.000 0.253 220 L C 0.738 177.591 176.870 -0.029 0.000 1.198 220 L CA -0.791 54.028 54.840 -0.034 0.000 0.814 220 L CB 0.590 42.624 42.059 -0.041 0.000 1.134 220 L HN 0.141 nan 8.230 nan 0.000 0.478 221 N N 0.330 119.017 118.700 -0.022 0.000 2.762 221 N HA 0.269 5.010 4.740 0.002 0.000 0.252 221 N C -2.180 173.306 175.510 -0.040 0.000 1.269 221 N CA -1.906 51.125 53.050 -0.031 0.000 0.799 221 N CB 1.201 39.671 38.487 -0.028 0.000 1.173 221 N HN 0.129 nan 8.380 nan 0.000 0.516 222 P HA -0.062 nan 4.420 nan 0.000 0.219 222 P C 1.043 178.297 177.300 -0.077 0.000 1.146 222 P CA 1.195 64.262 63.100 -0.054 0.000 0.808 222 P CB 0.378 32.044 31.700 -0.056 0.000 0.779 223 T N -0.641 113.868 114.554 -0.076 0.000 2.652 223 T HA -0.186 4.165 4.350 0.002 0.000 0.267 223 T C 1.904 176.514 174.700 -0.151 0.000 1.039 223 T CA 1.205 63.251 62.100 -0.091 0.000 1.153 223 T CB -0.492 68.332 68.868 -0.072 0.000 0.863 223 T HN 0.129 nan 8.240 nan 0.000 0.428 224 R N 0.641 121.041 120.500 -0.166 0.000 2.120 224 R HA -0.031 4.310 4.340 0.002 0.000 0.234 224 R C 2.598 178.635 176.300 -0.438 0.000 1.123 224 R CA 1.252 57.178 56.100 -0.291 0.000 0.975 224 R CB -0.386 29.792 30.300 -0.204 0.000 0.866 224 R HN 0.405 nan 8.270 nan 0.000 0.446 225 A N 1.160 123.824 122.820 -0.259 0.000 1.855 225 A HA -0.131 4.191 4.320 0.002 0.000 0.215 225 A C 2.109 179.458 177.584 -0.392 0.000 1.191 225 A CA 1.251 53.103 52.037 -0.308 0.000 0.613 225 A CB -0.518 18.437 19.000 -0.076 0.000 0.829 225 A HN 0.293 nan 8.150 nan 0.000 0.442 226 I N 0.037 120.466 120.570 -0.237 0.000 2.335 226 I HA -0.242 3.930 4.170 0.002 0.000 0.251 226 I C 2.634 178.611 176.117 -0.234 0.000 1.129 226 I CA 0.971 62.151 61.300 -0.199 0.000 1.402 226 I CB -0.750 37.180 38.000 -0.116 0.000 1.069 226 I HN 0.421 nan 8.210 nan 0.000 0.424 227 G N 0.560 109.191 108.800 -0.282 0.000 2.514 227 G HA2 -0.278 3.683 3.960 0.002 0.000 0.217 227 G HA3 -0.278 3.683 3.960 0.002 0.000 0.217 227 G C 1.476 176.213 174.900 -0.272 0.000 1.198 227 G CA 0.856 45.785 45.100 -0.284 0.000 0.780 227 G HN 0.357 nan 8.290 nan 0.000 0.565 228 H N 0.579 119.455 119.070 -0.323 0.000 2.387 228 H HA 0.015 4.572 4.556 0.002 0.000 0.299 228 H C 2.724 177.888 175.328 -0.274 0.000 1.099 228 H CA 1.053 56.883 56.048 -0.363 0.000 1.315 228 H CB -0.298 29.017 29.762 -0.746 0.000 1.380 228 H HN 0.357 nan 8.280 nan 0.000 0.513 229 I N 0.662 121.106 120.570 -0.210 0.000 2.226 229 I HA -0.250 3.921 4.170 0.002 0.000 0.245 229 I C 2.286 178.356 176.117 -0.078 0.000 1.100 229 I CA 1.192 62.434 61.300 -0.096 0.000 1.374 229 I CB -0.200 37.729 38.000 -0.120 0.000 1.057 229 I HN 0.153 nan 8.210 nan 0.000 0.413 230 K N 0.639 120.970 120.400 -0.115 0.000 2.057 230 K HA -0.112 4.209 4.320 0.002 0.000 0.207 230 K C 2.319 178.952 176.600 0.056 0.000 1.049 230 K CA 1.603 57.861 56.287 -0.049 0.000 0.931 230 K CB -0.142 32.352 32.500 -0.010 0.000 0.714 230 K HN 0.180 nan 8.250 nan 0.000 0.440 231 S N 1.368 117.093 115.700 0.042 0.000 2.351 231 S HA -0.177 4.294 4.470 0.002 0.000 0.220 231 S C 1.976 176.620 174.600 0.073 0.000 1.035 231 S CA 1.575 59.816 58.200 0.068 0.000 1.031 231 S CB -0.236 63.013 63.200 0.080 0.000 0.928 231 S HN 0.245 nan 8.310 nan 0.000 0.433 232 M N 0.741 120.385 119.600 0.072 0.000 2.144 232 M HA -0.122 4.359 4.480 0.002 0.000 0.260 232 M C 2.089 178.433 176.300 0.074 0.000 1.067 232 M CA 1.397 56.743 55.300 0.076 0.000 1.095 232 M CB -0.681 31.976 32.600 0.095 0.000 1.365 232 M HN 0.246 nan 8.290 nan 0.000 0.406 233 L N -0.131 121.139 121.223 0.078 0.000 2.056 233 L HA -0.193 4.148 4.340 0.002 0.000 0.207 233 L C 2.351 179.298 176.870 0.129 0.000 1.078 233 L CA 1.022 55.928 54.840 0.110 0.000 0.749 233 L CB -0.409 41.732 42.059 0.136 0.000 0.901 233 L HN 0.336 nan 8.230 nan 0.000 0.433 234 L N -0.954 120.347 121.223 0.130 0.000 2.056 234 L HA -0.214 4.127 4.340 0.002 0.000 0.207 234 L C 2.631 179.543 176.870 0.070 0.000 1.078 234 L CA 0.845 55.745 54.840 0.101 0.000 0.749 234 L CB -0.475 41.639 42.059 0.092 0.000 0.901 234 L HN 0.276 nan 8.230 nan 0.000 0.433 235 Q N 0.691 120.530 119.800 0.065 0.000 2.152 235 Q HA -0.266 4.075 4.340 0.002 0.000 0.206 235 Q C 2.158 178.186 176.000 0.046 0.000 0.985 235 Q CA 1.931 57.765 55.803 0.051 0.000 0.863 235 Q CB -0.146 28.622 28.738 0.050 0.000 0.904 235 Q HN 0.331 nan 8.270 nan 0.000 0.422 236 R N -1.080 119.453 120.500 0.054 0.000 2.105 236 R HA 0.131 4.472 4.340 0.002 0.000 0.214 236 R C 0.452 176.780 176.300 0.046 0.000 1.091 236 R CA 1.264 57.393 56.100 0.048 0.000 1.007 236 R CB 0.188 30.519 30.300 0.051 0.000 0.912 236 R HN 0.295 nan 8.270 nan 0.000 0.450 237 N N -0.281 118.452 118.700 0.056 0.000 2.328 237 N HA 0.264 5.005 4.740 0.002 0.000 0.247 237 N C -1.097 174.435 175.510 0.038 0.000 1.165 237 N CA -0.319 52.761 53.050 0.050 0.000 0.873 237 N CB 1.804 40.330 38.487 0.064 0.000 1.125 237 N HN 0.164 nan 8.380 nan 0.000 0.513 238 A N 0.000 122.841 122.820 0.035 0.000 2.254 238 A HA 0.000 4.321 4.320 0.002 0.000 0.244 238 A CA 0.000 52.051 52.037 0.024 0.000 0.836 238 A CB 0.000 19.017 19.000 0.028 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486