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 2e67_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLLERLGLGG RRVLILHHDD LGLTHAQNGA YQALGLPTGS VMVPGAWASG DATA SEQUENCE VKGEDLGVHL VLTSEWPAPR MRPLTEGESL RDEAGYFPES LEALWRKARA DATA SEQUENCE EEVERELKAQ IQAAAKLFSP THLDAHQGAV LRPDLAEVYL RLAEAYRLVP DATA SEQUENCE LVPESLEGLG VPPPFLPELE RLLYETPFPQ VRFLDPYGLP PEERLGFYLD DATA SEQUENCE LAHLPPGLYY LVHHSALPTP EGRALPDWPT READYFALSH PEVRRVLAEF DATA SEQUENCE HPLTWRAVRE ALF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.298 176.300 -0.003 0.000 2.045 2 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 3 L N 1.680 122.907 121.223 0.006 0.000 2.046 3 L HA 0.220 4.560 4.340 -0.000 0.000 0.208 3 L C 2.056 178.935 176.870 0.016 0.000 1.077 3 L CA 1.602 56.453 54.840 0.017 0.000 0.747 3 L CB -0.566 41.517 42.059 0.040 0.000 0.896 3 L HN 0.412 nan 8.230 nan 0.000 0.432 4 L N -0.576 120.652 121.223 0.008 0.000 2.079 4 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 4 L C 2.732 179.596 176.870 -0.009 0.000 1.081 4 L CA 1.149 55.989 54.840 -0.001 0.000 0.752 4 L CB -0.707 41.345 42.059 -0.010 0.000 0.896 4 L HN 0.374 nan 8.230 nan 0.000 0.433 5 E N 0.571 120.766 120.200 -0.008 0.000 2.012 5 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 5 E C 2.046 178.641 176.600 -0.009 0.000 1.007 5 E CA 1.419 57.812 56.400 -0.011 0.000 0.816 5 E CB -0.332 29.362 29.700 -0.010 0.000 0.762 5 E HN 0.540 nan 8.360 nan 0.000 0.451 6 R N 0.899 121.397 120.500 -0.004 0.000 2.357 6 R HA 0.000 4.340 4.340 -0.000 0.000 0.202 6 R C 1.833 178.138 176.300 0.008 0.000 1.047 6 R CA 0.585 56.685 56.100 0.000 0.000 1.034 6 R CB -0.354 29.945 30.300 -0.001 0.000 0.875 6 R HN 0.166 nan 8.270 nan 0.000 0.473 7 L N 0.334 121.561 121.223 0.008 0.000 2.616 7 L HA 0.271 4.611 4.340 -0.000 0.000 0.229 7 L C 0.689 177.553 176.870 -0.010 0.000 1.110 7 L CA 0.445 55.293 54.840 0.013 0.000 0.884 7 L CB 0.450 42.524 42.059 0.025 0.000 1.115 7 L HN 0.534 nan 8.230 nan 0.000 0.481 8 G N 0.581 109.369 108.800 -0.020 0.000 2.256 8 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.272 8 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.272 8 G C 0.299 175.158 174.900 -0.069 0.000 1.076 8 G CA 0.025 45.104 45.100 -0.035 0.000 0.882 8 G HN 0.163 nan 8.290 nan 0.000 0.497 9 L N -0.203 120.980 121.223 -0.065 0.000 3.217 9 L HA 0.319 4.659 4.340 -0.000 0.000 0.288 9 L C 1.854 178.688 176.870 -0.060 0.000 1.202 9 L CA 0.661 55.442 54.840 -0.098 0.000 1.027 9 L CB -0.261 41.731 42.059 -0.113 0.000 1.427 9 L HN 0.515 nan 8.230 nan 0.000 0.600 10 G N -0.014 108.763 108.800 -0.039 0.000 2.163 10 G HA2 0.229 4.189 3.960 -0.000 0.000 0.239 10 G HA3 0.229 4.189 3.960 -0.000 0.000 0.239 10 G C 1.235 176.117 174.900 -0.029 0.000 1.148 10 G CA 0.857 45.940 45.100 -0.028 0.000 0.880 10 G HN 0.601 nan 8.290 nan 0.000 0.466 11 G N 2.168 110.955 108.800 -0.022 0.000 2.284 11 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.247 11 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.247 11 G C 0.854 175.744 174.900 -0.018 0.000 1.012 11 G CA 0.522 45.611 45.100 -0.018 0.000 0.618 11 G HN 0.878 nan 8.290 nan 0.000 0.521 12 R N 0.447 120.933 120.500 -0.024 0.000 2.637 12 R HA 0.472 4.812 4.340 -0.000 0.000 0.269 12 R C 0.281 176.594 176.300 0.021 0.000 1.089 12 R CA -0.542 55.548 56.100 -0.017 0.000 1.177 12 R CB 0.401 30.679 30.300 -0.037 0.000 1.091 12 R HN 0.288 nan 8.270 nan 0.000 0.540 13 R N 0.907 121.413 120.500 0.010 0.000 2.272 13 R HA 0.156 4.496 4.340 -0.000 0.000 0.334 13 R C -0.254 176.185 176.300 0.233 0.000 1.117 13 R CA -0.195 55.937 56.100 0.053 0.000 0.966 13 R CB 0.729 30.858 30.300 -0.285 0.000 1.049 13 R HN 0.290 nan 8.270 nan 0.000 0.477 14 V N 5.381 125.493 119.914 0.330 0.000 2.495 14 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 14 V C -1.364 174.954 176.094 0.372 0.000 1.031 14 V CA -1.024 61.484 62.300 0.346 0.000 0.871 14 V CB 1.623 33.571 31.823 0.208 0.000 0.988 14 V HN 0.522 nan 8.190 nan 0.000 0.432 15 L N 7.620 129.015 121.223 0.287 0.000 2.325 15 L HA 0.655 4.995 4.340 -0.000 0.000 0.281 15 L C -0.483 176.343 176.870 -0.073 0.000 1.004 15 L CA -0.181 54.690 54.840 0.052 0.000 0.823 15 L CB 1.489 43.401 42.059 -0.245 0.000 1.236 15 L HN 0.686 nan 8.230 nan 0.000 0.415 16 I N 6.007 126.499 120.570 -0.129 0.000 2.297 16 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 16 I C -0.591 175.381 176.117 -0.243 0.000 1.033 16 I CA -0.622 60.533 61.300 -0.242 0.000 1.253 16 I CB 1.150 38.899 38.000 -0.418 0.000 1.396 16 I HN 0.397 nan 8.210 nan 0.000 0.476 17 L N 7.955 129.060 121.223 -0.196 0.000 2.261 17 L HA 0.313 4.653 4.340 -0.000 0.000 0.289 17 L C -0.425 176.423 176.870 -0.036 0.000 1.059 17 L CA 0.174 54.921 54.840 -0.155 0.000 0.816 17 L CB -0.025 41.937 42.059 -0.161 0.000 1.191 17 L HN 0.468 nan 8.230 nan 0.000 0.431 18 H N 4.445 123.408 119.070 -0.179 0.000 2.587 18 H HA 0.239 4.795 4.556 -0.000 0.000 0.325 18 H C -1.176 174.088 175.328 -0.107 0.000 1.012 18 H CA -0.546 55.427 56.048 -0.126 0.000 1.213 18 H CB 0.672 30.223 29.762 -0.352 0.000 1.431 18 H HN 0.815 nan 8.280 nan 0.000 0.492 19 H N 4.532 123.395 119.070 -0.346 0.000 2.800 19 H HA 0.102 4.658 4.556 -0.000 0.000 0.291 19 H C -0.534 174.531 175.328 -0.438 0.000 1.076 19 H CA -0.527 55.128 56.048 -0.655 0.000 1.452 19 H CB 0.599 30.131 29.762 -0.383 0.000 1.461 19 H HN 0.612 nan 8.280 nan 0.000 0.488 20 D N 2.395 122.682 120.400 -0.189 0.000 2.388 20 D HA 0.057 4.697 4.640 -0.000 0.000 0.254 20 D C 0.028 176.280 176.300 -0.079 0.000 1.111 20 D CA -0.054 53.791 54.000 -0.258 0.000 0.993 20 D CB 0.769 41.259 40.800 -0.517 0.000 1.118 20 D HN 0.652 nan 8.370 nan 0.000 0.502 21 D N -0.268 120.167 120.400 0.058 0.000 2.882 21 D HA -0.204 4.436 4.640 -0.000 0.000 0.229 21 D C -0.164 176.159 176.300 0.039 0.000 1.167 21 D CA 0.518 54.655 54.000 0.229 0.000 0.759 21 D CB -1.444 39.539 40.800 0.306 0.000 1.088 21 D HN 0.289 nan 8.370 nan 0.000 0.425 22 L N -0.419 120.727 121.223 -0.128 0.000 2.467 22 L HA 0.335 4.675 4.340 -0.000 0.000 0.270 22 L C 2.029 178.849 176.870 -0.085 0.000 1.205 22 L CA 1.026 55.717 54.840 -0.249 0.000 0.828 22 L CB 0.469 42.229 42.059 -0.499 0.000 1.101 22 L HN 0.314 nan 8.230 nan 0.000 0.479 23 G N 1.536 110.315 108.800 -0.035 0.000 2.199 23 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 23 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 23 G C 0.528 175.547 174.900 0.199 0.000 0.982 23 G CA 0.508 45.676 45.100 0.112 0.000 0.632 23 G HN 0.552 nan 8.290 nan 0.000 0.529 24 L N 1.416 122.713 121.223 0.124 0.000 2.049 24 L HA 0.395 4.734 4.340 -0.000 0.000 0.203 24 L C 1.666 178.636 176.870 0.166 0.000 1.074 24 L CA 2.956 57.882 54.840 0.143 0.000 0.749 24 L CB -0.179 41.935 42.059 0.092 0.000 0.907 24 L HN 0.784 nan 8.230 nan 0.000 0.439 25 T N -5.600 108.955 114.554 0.001 0.000 2.896 25 T HA 0.167 4.517 4.350 -0.000 0.000 0.297 25 T C 0.731 175.115 174.700 -0.528 0.000 1.108 25 T CA -0.357 61.628 62.100 -0.191 0.000 1.004 25 T CB 0.688 69.459 68.868 -0.160 0.000 1.159 25 T HN 0.207 nan 8.240 nan 0.000 0.499 26 H N 0.850 119.246 119.070 -1.123 0.000 2.457 26 H HA 0.023 4.578 4.556 -0.000 0.000 0.294 26 H C 1.951 176.947 175.328 -0.554 0.000 1.064 26 H CA 1.709 57.056 56.048 -1.169 0.000 1.330 26 H CB -0.222 28.658 29.762 -1.469 0.000 1.395 26 H HN 0.775 nan 8.280 nan 0.000 0.541 27 A N 0.793 123.433 122.820 -0.300 0.000 1.968 27 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 27 A C 2.419 179.883 177.584 -0.200 0.000 1.169 27 A CA 0.775 52.681 52.037 -0.219 0.000 0.638 27 A CB -0.177 18.735 19.000 -0.147 0.000 0.812 27 A HN 0.412 nan 8.150 nan 0.000 0.446 28 Q N 0.161 119.858 119.800 -0.172 0.000 1.990 28 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 28 Q C 1.859 177.762 176.000 -0.161 0.000 0.980 28 Q CA 1.649 57.398 55.803 -0.090 0.000 0.832 28 Q CB -0.568 28.125 28.738 -0.074 0.000 0.897 28 Q HN 0.803 nan 8.270 nan 0.000 0.427 29 N N 0.110 118.664 118.700 -0.244 0.000 2.060 29 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 29 N C 1.927 177.327 175.510 -0.183 0.000 1.028 29 N CA 0.970 53.885 53.050 -0.225 0.000 0.861 29 N CB -0.366 37.980 38.487 -0.234 0.000 1.029 29 N HN 0.304 nan 8.380 nan 0.000 0.428 30 G N 0.824 109.432 108.800 -0.320 0.000 2.505 30 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 30 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 30 G C 1.566 176.366 174.900 -0.167 0.000 1.145 30 G CA 1.126 46.056 45.100 -0.283 0.000 0.761 30 G HN 0.435 nan 8.290 nan 0.000 0.571 31 A N -0.329 122.424 122.820 -0.112 0.000 1.930 31 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 31 A C 2.132 179.838 177.584 0.203 0.000 1.175 31 A CA 1.566 53.593 52.037 -0.016 0.000 0.627 31 A CB -0.601 18.445 19.000 0.077 0.000 0.815 31 A HN 0.508 nan 8.150 nan 0.000 0.443 32 Y N 0.835 121.176 120.300 0.067 0.000 2.070 32 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 32 Y C 2.660 178.564 175.900 0.008 0.000 1.148 32 Y CA 2.456 60.581 58.100 0.041 0.000 1.125 32 Y CB -0.434 37.891 38.460 -0.225 0.000 0.975 32 Y HN 0.452 nan 8.280 nan 0.000 0.492 33 Q N 0.310 120.088 119.800 -0.036 0.000 2.047 33 Q HA -0.338 4.002 4.340 -0.000 0.000 0.211 33 Q C 2.479 178.418 176.000 -0.102 0.000 1.005 33 Q CA 1.968 57.703 55.803 -0.113 0.000 0.866 33 Q CB -0.779 27.921 28.738 -0.062 0.000 0.938 33 Q HN 0.644 nan 8.270 nan 0.000 0.414 34 A N 0.363 123.152 122.820 -0.052 0.000 2.032 34 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 34 A C 1.928 179.535 177.584 0.039 0.000 1.165 34 A CA 1.389 53.424 52.037 -0.004 0.000 0.645 34 A CB -0.284 18.700 19.000 -0.026 0.000 0.807 34 A HN 0.280 nan 8.150 nan 0.000 0.453 35 L N -1.653 119.579 121.223 0.015 0.000 2.513 35 L HA 0.286 4.626 4.340 -0.000 0.000 0.222 35 L C 1.710 178.511 176.870 -0.115 0.000 1.096 35 L CA 1.106 55.936 54.840 -0.017 0.000 0.857 35 L CB -0.688 41.398 42.059 0.045 0.000 1.026 35 L HN 0.593 nan 8.230 nan 0.000 0.469 36 G N 0.689 109.378 108.800 -0.185 0.000 2.361 36 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.294 36 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.294 36 G C 0.194 174.959 174.900 -0.225 0.000 1.004 36 G CA 0.817 45.786 45.100 -0.219 0.000 0.870 36 G HN 0.333 nan 8.290 nan 0.000 0.510 37 L N -0.666 120.396 121.223 -0.269 0.000 2.331 37 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 37 L C -0.505 176.273 176.870 -0.154 0.000 1.022 37 L CA -2.425 52.318 54.840 -0.162 0.000 0.812 37 L CB 1.620 43.627 42.059 -0.086 0.000 1.257 37 L HN -0.097 nan 8.230 nan 0.000 0.435 38 P HA -0.036 nan 4.420 nan 0.000 0.220 38 P C 0.302 177.711 177.300 0.182 0.000 1.152 38 P CA 0.815 63.942 63.100 0.045 0.000 0.812 38 P CB 0.120 31.843 31.700 0.039 0.000 0.792 39 T N 0.318 114.964 114.554 0.153 0.000 2.767 39 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 39 T C 0.368 175.086 174.700 0.029 0.000 0.973 39 T CA -0.231 61.941 62.100 0.120 0.000 0.996 39 T CB 1.628 70.518 68.868 0.037 0.000 0.927 39 T HN 0.163 nan 8.240 nan 0.000 0.456 40 G N 1.315 110.025 108.800 -0.151 0.000 2.548 40 G HA2 0.663 4.623 3.960 -0.000 0.000 0.301 40 G HA3 0.663 4.623 3.960 -0.000 0.000 0.301 40 G C -1.268 173.447 174.900 -0.308 0.000 1.349 40 G CA -0.692 44.119 45.100 -0.483 0.000 0.792 40 G HN 0.908 nan 8.290 nan 0.000 0.481 41 S N -1.935 113.638 115.700 -0.212 0.000 2.627 41 S HA 0.826 5.296 4.470 -0.000 0.000 0.283 41 S C -1.368 173.173 174.600 -0.098 0.000 1.127 41 S CA -0.810 57.361 58.200 -0.049 0.000 0.863 41 S CB 1.950 65.315 63.200 0.275 0.000 1.121 41 S HN 1.167 nan 8.310 nan 0.000 0.479 42 V N 1.836 121.745 119.914 -0.009 0.000 2.531 42 V HA 0.412 4.532 4.120 -0.000 0.000 0.301 42 V C -0.484 175.693 176.094 0.139 0.000 1.034 42 V CA -0.688 61.610 62.300 -0.004 0.000 0.865 42 V CB 1.607 33.401 31.823 -0.049 0.000 0.995 42 V HN 0.966 nan 8.190 nan 0.000 0.424 43 M N 4.126 123.802 119.600 0.126 0.000 2.264 43 M HA 0.168 4.648 4.480 -0.000 0.000 0.340 43 M C 1.061 177.416 176.300 0.091 0.000 1.420 43 M CA -0.097 55.254 55.300 0.085 0.000 1.254 43 M CB 0.846 33.467 32.600 0.035 0.000 1.575 43 M HN 0.512 nan 8.290 nan 0.000 0.452 44 V N 3.929 123.896 119.914 0.090 0.000 2.490 44 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 44 V C -0.769 175.372 176.094 0.079 0.000 1.061 44 V CA 1.537 63.888 62.300 0.084 0.000 1.064 44 V CB -1.518 30.337 31.823 0.053 0.000 0.670 44 V HN 0.735 nan 8.190 nan 0.000 0.461 45 P HA 0.112 nan 4.420 nan 0.000 0.249 45 P C 0.674 178.040 177.300 0.110 0.000 1.241 45 P CA 0.494 63.665 63.100 0.120 0.000 0.781 45 P CB -0.266 31.568 31.700 0.225 0.000 1.088 46 G N 0.159 109.022 108.800 0.105 0.000 2.467 46 G HA2 0.302 4.262 3.960 -0.000 0.000 0.257 46 G HA3 0.302 4.262 3.960 -0.000 0.000 0.257 46 G C 1.166 176.109 174.900 0.073 0.000 1.227 46 G CA 0.032 45.207 45.100 0.124 0.000 0.835 46 G HN 0.109 nan 8.290 nan 0.000 0.556 47 A N 0.895 123.744 122.820 0.049 0.000 2.070 47 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 47 A C 1.417 178.743 177.584 -0.430 0.000 1.159 47 A CA 0.902 52.815 52.037 -0.208 0.000 0.656 47 A CB -0.288 18.547 19.000 -0.275 0.000 0.800 47 A HN 0.749 nan 8.150 nan 0.000 0.453 48 W N -1.445 119.873 121.300 0.030 0.000 2.991 48 W HA 0.540 5.200 4.660 -0.000 0.000 0.391 48 W C 1.928 178.451 176.519 0.007 0.000 1.054 48 W CA -0.160 57.198 57.345 0.021 0.000 1.856 48 W CB -0.132 29.338 29.460 0.017 0.000 1.132 48 W HN 0.303 nan 8.180 nan 0.000 0.601 49 A N 0.854 123.762 122.820 0.147 0.000 1.903 49 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 49 A C 2.107 179.766 177.584 0.125 0.000 1.191 49 A CA 2.691 54.800 52.037 0.121 0.000 0.638 49 A CB -1.037 18.020 19.000 0.095 0.000 0.823 49 A HN 0.235 nan 8.150 nan 0.000 0.451 50 S N -1.185 114.566 115.700 0.084 0.000 2.650 50 S HA 0.305 4.775 4.470 -0.000 0.000 0.219 50 S C 1.241 175.901 174.600 0.100 0.000 0.960 50 S CA 0.540 58.790 58.200 0.084 0.000 0.925 50 S CB -0.131 63.087 63.200 0.030 0.000 0.775 50 S HN 0.743 nan 8.310 nan 0.000 0.525 51 G N 1.042 109.924 108.800 0.136 0.000 3.434 51 G HA2 0.470 4.430 3.960 -0.000 0.000 0.258 51 G HA3 0.470 4.430 3.960 -0.000 0.000 0.258 51 G C -0.087 174.868 174.900 0.091 0.000 1.128 51 G CA -0.228 44.965 45.100 0.155 0.000 0.792 51 G HN 0.437 nan 8.290 nan 0.000 0.539 52 V N -0.790 119.152 119.914 0.046 0.000 2.735 52 V HA 0.755 4.875 4.120 -0.000 0.000 0.310 52 V C -0.762 175.319 176.094 -0.021 0.000 1.061 52 V CA -1.211 61.065 62.300 -0.040 0.000 0.913 52 V CB 1.894 33.573 31.823 -0.240 0.000 1.005 52 V HN 0.111 nan 8.190 nan 0.000 0.428 53 K N 1.552 121.968 120.400 0.027 0.000 2.523 53 K HA 0.887 5.207 4.320 -0.000 0.000 0.257 53 K C -0.196 176.485 176.600 0.136 0.000 0.932 53 K CA -0.126 56.194 56.287 0.054 0.000 0.812 53 K CB 2.514 35.063 32.500 0.082 0.000 1.326 53 K HN 1.256 nan 8.250 nan 0.000 0.433 54 G N 0.408 109.273 108.800 0.109 0.000 2.451 54 G HA2 0.194 4.154 3.960 -0.000 0.000 0.292 54 G HA3 0.194 4.154 3.960 -0.000 0.000 0.292 54 G C -0.640 174.326 174.900 0.111 0.000 1.427 54 G CA -0.741 44.459 45.100 0.167 0.000 0.792 54 G HN 0.474 nan 8.290 nan 0.000 0.498 55 E N -0.556 119.710 120.200 0.110 0.000 2.385 55 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 55 E C -0.273 176.403 176.600 0.127 0.000 1.013 55 E CA 0.634 57.094 56.400 0.101 0.000 0.866 55 E CB 0.765 30.511 29.700 0.076 0.000 0.832 55 E HN 0.284 nan 8.360 nan 0.000 0.500 56 D N 0.587 121.075 120.400 0.147 0.000 2.443 56 D HA 0.306 4.946 4.640 -0.000 0.000 0.281 56 D C -1.542 174.888 176.300 0.216 0.000 1.210 56 D CA -0.485 53.640 54.000 0.209 0.000 0.875 56 D CB 0.083 41.016 40.800 0.222 0.000 1.125 56 D HN -0.113 nan 8.370 nan 0.000 0.503 57 L N 1.375 122.646 121.223 0.080 0.000 2.334 57 L HA 0.870 5.210 4.340 -0.000 0.000 0.276 57 L C 0.899 177.621 176.870 -0.248 0.000 1.014 57 L CA -0.610 54.116 54.840 -0.191 0.000 0.815 57 L CB 1.879 43.539 42.059 -0.665 0.000 1.268 57 L HN 0.283 nan 8.230 nan 0.000 0.428 58 G N 0.826 109.288 108.800 -0.565 0.000 2.816 58 G HA2 0.580 4.540 3.960 -0.000 0.000 0.288 58 G HA3 0.580 4.540 3.960 -0.000 0.000 0.288 58 G C -1.451 173.316 174.900 -0.221 0.000 1.334 58 G CA -0.537 44.019 45.100 -0.906 0.000 0.978 58 G HN 0.464 nan 8.290 nan 0.000 0.493 59 V N 0.002 119.859 119.914 -0.096 0.000 2.333 59 V HA 0.473 4.593 4.120 -0.000 0.000 0.274 59 V C -0.529 175.652 176.094 0.143 0.000 1.028 59 V CA -0.838 61.508 62.300 0.077 0.000 0.851 59 V CB 0.535 32.381 31.823 0.039 0.000 1.000 59 V HN 0.745 nan 8.190 nan 0.000 0.456 60 H N 6.865 125.978 119.070 0.070 0.000 3.205 60 H HA 0.381 4.937 4.556 -0.000 0.000 0.262 60 H C -0.083 175.279 175.328 0.057 0.000 1.333 60 H CA -0.203 55.905 56.048 0.101 0.000 1.499 60 H CB -0.271 29.557 29.762 0.111 0.000 1.609 60 H HN 0.745 nan 8.280 nan 0.000 0.498 61 L N 4.793 126.034 121.223 0.030 0.000 2.453 61 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 61 L C 0.298 177.049 176.870 -0.198 0.000 1.182 61 L CA -0.296 54.505 54.840 -0.064 0.000 0.858 61 L CB 0.550 42.596 42.059 -0.022 0.000 1.120 61 L HN 0.388 nan 8.230 nan 0.000 0.474 62 V N 3.715 123.482 119.914 -0.245 0.000 2.604 62 V HA 0.480 4.600 4.120 -0.000 0.000 0.305 62 V C -0.114 175.537 176.094 -0.738 0.000 1.043 62 V CA -0.482 61.573 62.300 -0.408 0.000 0.888 62 V CB 1.860 33.439 31.823 -0.405 0.000 0.995 62 V HN 0.751 nan 8.190 nan 0.000 0.429 63 L N 4.350 125.145 121.223 -0.713 0.000 3.135 63 L HA 0.421 4.761 4.340 -0.000 0.000 0.279 63 L C 0.536 176.991 176.870 -0.692 0.000 1.200 63 L CA 0.626 54.930 54.840 -0.892 0.000 1.016 63 L CB 0.867 42.719 42.059 -0.346 0.000 1.391 63 L HN 1.015 nan 8.230 nan 0.000 0.588 64 T N -4.429 109.815 114.554 -0.516 0.000 2.933 64 T HA 0.464 4.814 4.350 -0.000 0.000 0.305 64 T C -0.479 174.200 174.700 -0.035 0.000 1.092 64 T CA -0.585 61.412 62.100 -0.171 0.000 1.008 64 T CB 2.201 70.945 68.868 -0.206 0.000 1.102 64 T HN -0.214 nan 8.240 nan 0.000 0.469 65 S N 1.228 116.968 115.700 0.068 0.000 2.406 65 S HA 0.302 4.772 4.470 -0.000 0.000 0.224 65 S C 0.712 175.243 174.600 -0.114 0.000 1.426 65 S CA -0.655 57.574 58.200 0.048 0.000 1.179 65 S CB 0.305 63.623 63.200 0.197 0.000 1.042 65 S HN 0.785 nan 8.310 nan 0.000 0.479 66 E N 2.251 122.235 120.200 -0.360 0.000 2.110 66 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 66 E C 0.405 176.762 176.600 -0.406 0.000 0.988 66 E CA 0.847 56.942 56.400 -0.508 0.000 0.804 66 E CB 0.060 29.241 29.700 -0.865 0.000 0.745 66 E HN 0.625 nan 8.360 nan 0.000 0.458 67 W N 1.188 122.503 121.300 0.024 0.000 2.129 67 W HA 0.123 4.783 4.660 -0.000 0.000 0.349 67 W C -1.412 175.085 176.519 -0.036 0.000 1.279 67 W CA -2.025 55.326 57.345 0.010 0.000 1.306 67 W CB -0.456 29.024 29.460 0.034 0.000 1.140 67 W HN 0.015 nan 8.180 nan 0.000 0.613 68 P HA 0.044 nan 4.420 nan 0.000 0.222 68 P C -0.158 177.162 177.300 0.033 0.000 1.153 68 P CA 1.186 64.331 63.100 0.074 0.000 0.798 68 P CB 0.677 32.421 31.700 0.074 0.000 0.796 69 A N -0.537 122.345 122.820 0.103 0.000 2.594 69 A HA 0.594 4.914 4.320 -0.000 0.000 0.296 69 A C -3.029 174.613 177.584 0.096 0.000 1.056 69 A CA -1.206 50.873 52.037 0.069 0.000 0.693 69 A CB 0.350 19.370 19.000 0.033 0.000 1.278 69 A HN -0.177 nan 8.150 nan 0.000 0.408 70 P HA 0.442 nan 4.420 nan 0.000 0.271 70 P C -0.714 176.670 177.300 0.140 0.000 1.218 70 P CA 0.031 63.196 63.100 0.107 0.000 0.780 70 P CB 0.604 32.375 31.700 0.118 0.000 0.901 71 R N 1.587 122.109 120.500 0.036 0.000 2.832 71 R HA 0.683 5.023 4.340 -0.000 0.000 0.271 71 R C 0.028 176.451 176.300 0.206 0.000 0.996 71 R CA -0.983 55.097 56.100 -0.033 0.000 0.977 71 R CB 1.590 31.458 30.300 -0.719 0.000 1.168 71 R HN 0.477 nan 8.270 nan 0.000 0.482 72 M N 1.272 121.063 119.600 0.318 0.000 2.528 72 M HA 0.488 4.968 4.480 -0.000 0.000 0.321 72 M C -0.387 176.075 176.300 0.270 0.000 1.153 72 M CA -0.567 54.943 55.300 0.350 0.000 0.951 72 M CB 2.363 35.187 32.600 0.373 0.000 1.705 72 M HN 0.269 nan 8.290 nan 0.000 0.451 73 R N 1.200 121.690 120.500 -0.017 0.000 2.732 73 R HA 0.614 4.954 4.340 -0.000 0.000 0.278 73 R C -2.651 173.242 176.300 -0.678 0.000 0.976 73 R CA -1.920 53.930 56.100 -0.417 0.000 0.963 73 R CB 0.748 30.852 30.300 -0.327 0.000 1.150 73 R HN 0.272 nan 8.270 nan 0.000 0.478 74 P HA 0.012 nan 4.420 nan 0.000 0.268 74 P C 0.181 177.377 177.300 -0.173 0.000 1.205 74 P CA -0.179 62.606 63.100 -0.525 0.000 0.771 74 P CB 0.546 32.022 31.700 -0.374 0.000 0.858 75 L N 0.976 122.190 121.223 -0.015 0.000 2.056 75 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 75 L C 1.595 178.447 176.870 -0.030 0.000 1.078 75 L CA 1.852 56.682 54.840 -0.016 0.000 0.749 75 L CB -1.385 40.685 42.059 0.019 0.000 0.901 75 L HN 0.471 nan 8.230 nan 0.000 0.433 76 T N -2.723 111.824 114.554 -0.012 0.000 2.897 76 T HA 0.313 4.663 4.350 -0.000 0.000 0.278 76 T C 0.544 175.223 174.700 -0.034 0.000 0.981 76 T CA -0.536 61.557 62.100 -0.013 0.000 0.973 76 T CB 1.199 70.074 68.868 0.013 0.000 1.092 76 T HN 0.374 nan 8.240 nan 0.000 0.543 77 E N -0.478 119.705 120.200 -0.029 0.000 2.585 77 E HA 0.328 4.678 4.350 -0.000 0.000 0.206 77 E C 0.753 177.338 176.600 -0.025 0.000 1.007 77 E CA -1.015 55.360 56.400 -0.041 0.000 1.028 77 E CB -0.340 29.332 29.700 -0.046 0.000 1.087 77 E HN 0.763 nan 8.360 nan 0.000 0.455 78 G N 1.484 110.280 108.800 -0.006 0.000 2.305 78 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.243 78 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.243 78 G C 0.551 175.454 174.900 0.005 0.000 1.288 78 G CA -0.350 44.756 45.100 0.009 0.000 0.901 78 G HN 0.238 nan 8.290 nan 0.000 0.516 79 E N 1.499 121.702 120.200 0.006 0.000 2.208 79 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 79 E C 2.493 179.104 176.600 0.018 0.000 0.988 79 E CA 1.286 57.688 56.400 0.003 0.000 0.828 79 E CB 0.075 29.777 29.700 0.003 0.000 0.763 79 E HN 0.634 nan 8.360 nan 0.000 0.478 80 S N 0.262 115.982 115.700 0.033 0.000 2.603 80 S HA 0.068 4.538 4.470 -0.000 0.000 0.220 80 S C 1.768 176.412 174.600 0.072 0.000 0.967 80 S CA 0.082 58.312 58.200 0.049 0.000 0.920 80 S CB -0.182 63.049 63.200 0.052 0.000 0.773 80 S HN 0.145 nan 8.310 nan 0.000 0.529 81 L N 0.741 122.010 121.223 0.077 0.000 2.590 81 L HA 0.341 4.681 4.340 -0.000 0.000 0.227 81 L C 1.328 178.274 176.870 0.127 0.000 1.099 81 L CA -0.275 54.651 54.840 0.143 0.000 0.872 81 L CB -0.104 42.060 42.059 0.174 0.000 1.088 81 L HN 0.369 nan 8.230 nan 0.000 0.479 82 R N -0.623 119.900 120.500 0.039 0.000 2.875 82 R HA 0.703 5.043 4.340 -0.000 0.000 0.251 82 R C -1.431 174.886 176.300 0.029 0.000 1.123 82 R CA -0.669 55.429 56.100 -0.004 0.000 1.064 82 R CB 1.616 31.868 30.300 -0.080 0.000 1.205 82 R HN -0.248 nan 8.270 nan 0.000 0.503 83 D N -1.081 119.339 120.400 0.033 0.000 2.711 83 D HA 0.103 4.743 4.640 -0.000 0.000 0.204 83 D C -0.786 175.554 176.300 0.066 0.000 1.257 83 D CA -0.363 53.668 54.000 0.051 0.000 0.808 83 D CB 1.784 42.627 40.800 0.072 0.000 1.780 83 D HN 0.558 nan 8.370 nan 0.000 0.537 84 E N 1.057 121.288 120.200 0.052 0.000 2.474 84 E HA 0.241 4.591 4.350 -0.000 0.000 0.195 84 E C 0.936 177.547 176.600 0.018 0.000 1.039 84 E CA 0.136 56.550 56.400 0.025 0.000 0.881 84 E CB 0.704 30.419 29.700 0.024 0.000 0.970 84 E HN 0.466 nan 8.360 nan 0.000 0.486 85 A N -0.536 122.312 122.820 0.047 0.000 2.275 85 A HA 0.382 4.702 4.320 -0.000 0.000 0.212 85 A C 1.509 179.029 177.584 -0.106 0.000 1.201 85 A CA 0.762 52.822 52.037 0.037 0.000 0.843 85 A CB 0.019 19.132 19.000 0.188 0.000 0.873 85 A HN 0.194 nan 8.150 nan 0.000 0.492 86 G N -2.148 106.588 108.800 -0.106 0.000 2.141 86 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 86 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 86 G C -0.031 174.669 174.900 -0.334 0.000 0.982 86 G CA 0.311 45.279 45.100 -0.221 0.000 0.662 86 G HN 0.403 nan 8.290 nan 0.000 0.527 87 Y N -0.753 119.486 120.300 -0.102 0.000 2.392 87 Y HA 0.711 5.261 4.550 -0.000 0.000 0.323 87 Y C 1.088 176.919 175.900 -0.116 0.000 1.291 87 Y CA -1.171 56.852 58.100 -0.128 0.000 1.345 87 Y CB 0.306 38.751 38.460 -0.025 0.000 1.320 87 Y HN 0.030 nan 8.280 nan 0.000 0.518 88 F N 2.084 122.147 119.950 0.189 0.000 2.496 88 F HA 0.207 4.734 4.527 -0.000 0.000 0.344 88 F C -1.815 174.017 175.800 0.053 0.000 1.155 88 F CA -2.289 55.758 58.000 0.079 0.000 1.302 88 F CB -0.309 38.721 39.000 0.050 0.000 1.159 88 F HN 0.223 nan 8.300 nan 0.000 0.595 89 P HA 0.118 nan 4.420 nan 0.000 0.274 89 P C -0.190 177.122 177.300 0.021 0.000 1.256 89 P CA -0.217 62.937 63.100 0.090 0.000 0.795 89 P CB 0.496 32.220 31.700 0.039 0.000 1.038 90 E N -0.971 119.212 120.200 -0.029 0.000 2.385 90 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 90 E C 0.109 176.620 176.600 -0.149 0.000 1.013 90 E CA 0.040 56.389 56.400 -0.085 0.000 0.866 90 E CB -0.032 29.627 29.700 -0.069 0.000 0.832 90 E HN 0.356 nan 8.360 nan 0.000 0.500 91 S N -0.383 115.225 115.700 -0.154 0.000 2.548 91 S HA 0.355 4.825 4.470 -0.000 0.000 0.286 91 S C 0.629 175.037 174.600 -0.320 0.000 1.098 91 S CA -0.918 57.154 58.200 -0.214 0.000 0.930 91 S CB 1.447 64.554 63.200 -0.156 0.000 1.070 91 S HN 0.108 nan 8.310 nan 0.000 0.480 92 L N 1.071 122.003 121.223 -0.486 0.000 2.089 92 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 92 L C 2.834 179.272 176.870 -0.720 0.000 1.079 92 L CA 2.087 56.368 54.840 -0.932 0.000 0.758 92 L CB -0.494 40.789 42.059 -1.294 0.000 0.891 92 L HN 0.940 nan 8.230 nan 0.000 0.433 93 E N 0.236 120.247 120.200 -0.316 0.000 2.072 93 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 93 E C 2.268 178.853 176.600 -0.026 0.000 0.985 93 E CA 1.082 57.442 56.400 -0.066 0.000 0.801 93 E CB -0.005 29.678 29.700 -0.029 0.000 0.750 93 E HN 0.455 nan 8.360 nan 0.000 0.452 94 A N 1.211 123.986 122.820 -0.075 0.000 1.902 94 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 94 A C 2.151 179.725 177.584 -0.017 0.000 1.181 94 A CA 1.461 53.480 52.037 -0.030 0.000 0.623 94 A CB -0.693 18.285 19.000 -0.038 0.000 0.818 94 A HN 0.403 nan 8.150 nan 0.000 0.443 95 L N -1.417 119.746 121.223 -0.101 0.000 1.988 95 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 95 L C 2.279 179.195 176.870 0.077 0.000 1.071 95 L CA 1.964 56.758 54.840 -0.076 0.000 0.744 95 L CB -0.685 41.219 42.059 -0.258 0.000 0.893 95 L HN 0.535 nan 8.230 nan 0.000 0.433 96 W N 1.192 122.513 121.300 0.035 0.000 2.374 96 W HA -0.128 4.532 4.660 -0.000 0.000 0.288 96 W C 2.808 179.362 176.519 0.059 0.000 1.218 96 W CA 1.611 58.988 57.345 0.053 0.000 1.245 96 W CB -0.820 28.710 29.460 0.116 0.000 1.126 96 W HN 0.427 nan 8.180 nan 0.000 0.545 97 R N 1.800 122.458 120.500 0.265 0.000 2.280 97 R HA -0.090 4.250 4.340 -0.000 0.000 0.207 97 R C 1.661 178.033 176.300 0.120 0.000 1.043 97 R CA 1.817 58.019 56.100 0.169 0.000 1.006 97 R CB -0.349 30.025 30.300 0.124 0.000 0.885 97 R HN 0.258 nan 8.270 nan 0.000 0.467 98 K N -0.701 119.768 120.400 0.115 0.000 2.511 98 K HA 0.323 4.643 4.320 -0.000 0.000 0.206 98 K C 0.227 176.879 176.600 0.087 0.000 1.333 98 K CA 0.184 56.522 56.287 0.086 0.000 0.957 98 K CB 0.333 32.872 32.500 0.065 0.000 1.172 98 K HN 0.070 nan 8.250 nan 0.000 0.547 99 A N 2.748 125.632 122.820 0.107 0.000 2.566 99 A HA 0.088 4.408 4.320 -0.000 0.000 0.245 99 A C -0.420 177.213 177.584 0.080 0.000 1.056 99 A CA 0.019 52.117 52.037 0.101 0.000 0.757 99 A CB -0.126 18.949 19.000 0.125 0.000 0.979 99 A HN 0.375 nan 8.150 nan 0.000 0.508 100 R N 2.158 122.695 120.500 0.063 0.000 2.459 100 R HA 0.416 4.756 4.340 -0.000 0.000 0.281 100 R C 1.301 177.628 176.300 0.044 0.000 1.050 100 R CA 0.149 56.277 56.100 0.047 0.000 1.055 100 R CB 1.079 31.402 30.300 0.039 0.000 1.045 100 R HN 0.803 nan 8.270 nan 0.000 0.495 101 A N 2.723 125.561 122.820 0.032 0.000 1.929 101 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 101 A C 1.585 179.189 177.584 0.034 0.000 1.176 101 A CA 1.211 53.265 52.037 0.028 0.000 0.628 101 A CB -0.199 18.809 19.000 0.013 0.000 0.816 101 A HN 0.802 nan 8.150 nan 0.000 0.444 102 E N 0.813 121.031 120.200 0.031 0.000 2.031 102 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 102 E C 1.795 178.417 176.600 0.037 0.000 0.994 102 E CA 1.606 58.025 56.400 0.031 0.000 0.800 102 E CB -0.463 29.253 29.700 0.026 0.000 0.752 102 E HN 0.749 nan 8.360 nan 0.000 0.447 103 E N 0.566 120.789 120.200 0.039 0.000 2.070 103 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 103 E C 2.186 178.821 176.600 0.059 0.000 1.004 103 E CA 1.499 57.926 56.400 0.046 0.000 0.805 103 E CB -0.211 29.517 29.700 0.048 0.000 0.744 103 E HN 0.072 nan 8.360 nan 0.000 0.451 104 V N 1.442 121.392 119.914 0.061 0.000 2.392 104 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 104 V C 2.322 178.450 176.094 0.056 0.000 1.059 104 V CA 1.946 64.285 62.300 0.064 0.000 1.051 104 V CB -0.485 31.372 31.823 0.057 0.000 0.658 104 V HN 0.285 nan 8.190 nan 0.000 0.455 105 E N 0.038 120.270 120.200 0.052 0.000 2.051 105 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 105 E C 2.547 179.178 176.600 0.052 0.000 0.991 105 E CA 1.225 57.657 56.400 0.053 0.000 0.799 105 E CB -0.042 29.690 29.700 0.052 0.000 0.748 105 E HN 0.506 nan 8.360 nan 0.000 0.449 106 R N 0.320 120.849 120.500 0.049 0.000 2.083 106 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 106 R C 2.421 178.748 176.300 0.045 0.000 1.137 106 R CA 1.675 57.802 56.100 0.045 0.000 0.951 106 R CB -0.352 29.971 30.300 0.038 0.000 0.851 106 R HN 0.141 nan 8.270 nan 0.000 0.434 107 E N 1.164 121.398 120.200 0.057 0.000 2.051 107 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 107 E C 1.935 178.565 176.600 0.051 0.000 0.991 107 E CA 1.316 57.760 56.400 0.074 0.000 0.799 107 E CB -0.233 29.543 29.700 0.126 0.000 0.748 107 E HN 0.259 nan 8.360 nan 0.000 0.449 108 L N -0.063 121.179 121.223 0.033 0.000 2.141 108 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 108 L C 2.590 179.427 176.870 -0.054 0.000 1.094 108 L CA 1.135 55.972 54.840 -0.004 0.000 0.763 108 L CB -0.406 41.659 42.059 0.009 0.000 0.908 108 L HN 0.109 nan 8.230 nan 0.000 0.437 109 K N 0.418 120.805 120.400 -0.021 0.000 2.032 109 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 109 K C 2.262 178.839 176.600 -0.039 0.000 1.048 109 K CA 1.546 57.818 56.287 -0.024 0.000 0.927 109 K CB -0.209 32.338 32.500 0.078 0.000 0.712 109 K HN 0.273 nan 8.250 nan 0.000 0.441 110 A N 1.134 123.951 122.820 -0.005 0.000 1.908 110 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 110 A C 1.992 179.558 177.584 -0.031 0.000 1.181 110 A CA 1.622 53.656 52.037 -0.005 0.000 0.627 110 A CB -0.532 18.476 19.000 0.013 0.000 0.818 110 A HN 0.387 nan 8.150 nan 0.000 0.445 111 Q N -0.832 118.949 119.800 -0.031 0.000 2.167 111 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 111 Q C 2.018 177.956 176.000 -0.102 0.000 0.970 111 Q CA 1.262 57.042 55.803 -0.038 0.000 0.855 111 Q CB -0.259 28.473 28.738 -0.010 0.000 0.911 111 Q HN 0.750 nan 8.270 nan 0.000 0.438 112 I N 0.613 121.077 120.570 -0.176 0.000 2.202 112 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 112 I C 2.363 178.338 176.117 -0.236 0.000 1.091 112 I CA 1.226 62.348 61.300 -0.297 0.000 1.368 112 I CB -0.148 37.487 38.000 -0.609 0.000 1.058 112 I HN 0.197 nan 8.210 nan 0.000 0.410 113 Q N 0.559 120.270 119.800 -0.147 0.000 2.045 113 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 113 Q C 2.417 178.355 176.000 -0.104 0.000 0.991 113 Q CA 2.407 58.172 55.803 -0.063 0.000 0.851 113 Q CB -0.424 28.314 28.738 -0.001 0.000 0.911 113 Q HN 0.597 nan 8.270 nan 0.000 0.418 114 A N 0.619 123.381 122.820 -0.098 0.000 1.940 114 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 114 A C 2.239 179.710 177.584 -0.187 0.000 1.176 114 A CA 1.778 53.751 52.037 -0.106 0.000 0.631 114 A CB -0.941 18.020 19.000 -0.065 0.000 0.814 114 A HN 0.451 nan 8.150 nan 0.000 0.446 115 A N -0.324 122.348 122.820 -0.248 0.000 1.969 115 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 115 A C 2.461 179.595 177.584 -0.751 0.000 1.169 115 A CA 1.845 53.580 52.037 -0.502 0.000 0.635 115 A CB -0.889 17.881 19.000 -0.383 0.000 0.810 115 A HN 1.062 nan 8.150 nan 0.000 0.445 116 A N -0.328 122.235 122.820 -0.428 0.000 1.933 116 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 116 A C 2.012 179.430 177.584 -0.278 0.000 1.175 116 A CA 2.135 53.977 52.037 -0.325 0.000 0.628 116 A CB -0.352 18.556 19.000 -0.154 0.000 0.814 116 A HN 0.363 nan 8.150 nan 0.000 0.444 117 K N -0.493 119.772 120.400 -0.224 0.000 2.280 117 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 117 K C 1.404 177.913 176.600 -0.152 0.000 1.047 117 K CA 1.026 57.225 56.287 -0.148 0.000 0.942 117 K CB -0.280 32.159 32.500 -0.101 0.000 0.739 117 K HN 0.578 nan 8.250 nan 0.000 0.457 118 L N -1.343 119.720 121.223 -0.268 0.000 2.556 118 L HA 0.289 4.629 4.340 -0.000 0.000 0.226 118 L C 0.067 176.951 176.870 0.023 0.000 1.089 118 L CA -0.405 54.370 54.840 -0.108 0.000 0.864 118 L CB 0.055 42.115 42.059 0.002 0.000 1.067 118 L HN 0.002 nan 8.230 nan 0.000 0.477 119 F N -4.518 115.423 119.950 -0.015 0.000 3.122 119 F HA 0.495 5.022 4.527 -0.000 0.000 0.325 119 F C -0.537 175.257 175.800 -0.009 0.000 1.162 119 F CA -1.283 56.712 58.000 -0.009 0.000 0.876 119 F CB 0.887 39.878 39.000 -0.015 0.000 1.429 119 F HN -0.494 nan 8.300 nan 0.000 0.484 120 S N 2.521 118.406 115.700 0.307 0.000 2.466 120 S HA 0.536 5.006 4.470 -0.000 0.000 0.313 120 S C -2.670 172.099 174.600 0.282 0.000 1.078 120 S CA -1.178 57.132 58.200 0.183 0.000 1.115 120 S CB 0.166 63.441 63.200 0.125 0.000 1.006 120 S HN 0.292 nan 8.310 nan 0.000 0.487 121 P HA 0.190 nan 4.420 nan 0.000 0.271 121 P C 0.727 178.085 177.300 0.098 0.000 1.216 121 P CA -0.253 62.971 63.100 0.206 0.000 0.771 121 P CB 0.832 32.553 31.700 0.035 0.000 0.864 122 T N -1.831 112.775 114.554 0.085 0.000 2.978 122 T HA 0.089 4.439 4.350 -0.000 0.000 0.248 122 T C 0.748 175.526 174.700 0.131 0.000 1.018 122 T CA 0.298 62.500 62.100 0.170 0.000 1.026 122 T CB -0.310 68.766 68.868 0.346 0.000 1.032 122 T HN 0.588 nan 8.240 nan 0.000 0.485 123 H N -0.450 118.595 119.070 -0.041 0.000 3.048 123 H HA 0.800 5.356 4.556 -0.000 0.000 0.296 123 H C -1.940 173.276 175.328 -0.187 0.000 1.508 123 H CA -1.499 54.388 56.048 -0.269 0.000 1.250 123 H CB 1.269 30.581 29.762 -0.749 0.000 1.896 123 H HN 0.119 nan 8.280 nan 0.000 0.604 124 L N 2.345 123.502 121.223 -0.109 0.000 2.516 124 L HA 0.295 4.635 4.340 -0.000 0.000 0.267 124 L C -1.553 175.386 176.870 0.115 0.000 0.957 124 L CA -0.205 54.611 54.840 -0.040 0.000 0.860 124 L CB 1.402 43.355 42.059 -0.177 0.000 1.265 124 L HN 0.999 nan 8.230 nan 0.000 0.403 125 D N 3.359 123.910 120.400 0.252 0.000 2.614 125 D HA 0.863 5.503 4.640 -0.000 0.000 0.264 125 D C -1.167 175.293 176.300 0.267 0.000 1.092 125 D CA -0.658 53.514 54.000 0.287 0.000 1.071 125 D CB 1.856 42.791 40.800 0.225 0.000 1.443 125 D HN 0.576 nan 8.370 nan 0.000 0.528 126 A N -0.373 122.536 122.820 0.149 0.000 2.356 126 A HA 0.535 4.855 4.320 -0.000 0.000 0.310 126 A C -1.235 176.379 177.584 0.050 0.000 1.075 126 A CA -0.794 51.235 52.037 -0.013 0.000 0.746 126 A CB 0.731 19.589 19.000 -0.237 0.000 1.221 126 A HN 0.728 nan 8.150 nan 0.000 0.443 127 H N 1.318 120.197 119.070 -0.319 0.000 2.764 127 H HA 0.293 4.849 4.556 -0.000 0.000 0.341 127 H C 0.649 175.888 175.328 -0.148 0.000 1.072 127 H CA 1.477 57.319 56.048 -0.343 0.000 1.444 127 H CB 0.384 29.768 29.762 -0.630 0.000 1.458 127 H HN 0.794 nan 8.280 nan 0.000 0.572 128 Q N 2.925 122.406 119.800 -0.532 0.000 2.450 128 Q HA -0.224 4.116 4.340 -0.000 0.000 0.255 128 Q C 0.780 176.680 176.000 -0.167 0.000 1.003 128 Q CA 0.786 56.353 55.803 -0.394 0.000 1.097 128 Q CB -1.602 26.800 28.738 -0.561 0.000 1.544 128 Q HN 1.240 nan 8.270 nan 0.000 0.531 129 G N -0.566 108.187 108.800 -0.078 0.000 2.421 129 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.300 129 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.300 129 G C 0.730 175.648 174.900 0.029 0.000 0.974 129 G CA 0.698 45.775 45.100 -0.038 0.000 1.062 129 G HN 0.875 nan 8.290 nan 0.000 0.514 130 A N -0.835 121.956 122.820 -0.048 0.000 2.225 130 A HA 0.223 4.543 4.320 -0.000 0.000 0.215 130 A C 2.437 180.139 177.584 0.196 0.000 1.164 130 A CA 2.101 54.159 52.037 0.035 0.000 0.710 130 A CB -0.143 18.773 19.000 -0.141 0.000 0.780 130 A HN 1.709 nan 8.150 nan 0.000 0.473 131 V N -3.842 116.063 119.914 -0.015 0.000 3.623 131 V HA 0.069 4.189 4.120 -0.000 0.000 0.271 131 V C 1.629 177.658 176.094 -0.108 0.000 1.248 131 V CA 0.378 62.610 62.300 -0.114 0.000 1.156 131 V CB -0.680 30.880 31.823 -0.440 0.000 0.870 131 V HN 0.204 nan 8.190 nan 0.000 0.453 132 L N 0.653 121.869 121.223 -0.012 0.000 2.349 132 L HA 0.068 4.408 4.340 -0.000 0.000 0.220 132 L C 1.674 178.246 176.870 -0.496 0.000 1.130 132 L CA 1.076 55.837 54.840 -0.132 0.000 0.791 132 L CB -1.337 40.745 42.059 0.039 0.000 0.918 132 L HN 0.452 nan 8.230 nan 0.000 0.444 133 R N 0.363 120.420 120.500 -0.739 0.000 2.370 133 R HA 0.045 4.385 4.340 -0.000 0.000 0.309 133 R C -1.430 174.453 176.300 -0.696 0.000 1.059 133 R CA -1.256 54.112 56.100 -1.219 0.000 0.981 133 R CB 0.907 30.510 30.300 -1.162 0.000 0.972 133 R HN -0.022 nan 8.270 nan 0.000 0.437 134 P HA -0.266 nan 4.420 nan 0.000 0.208 134 P C 0.531 177.702 177.300 -0.215 0.000 1.180 134 P CA 1.328 64.209 63.100 -0.365 0.000 0.935 134 P CB 0.057 31.560 31.700 -0.328 0.000 0.785 135 D N -1.044 119.236 120.400 -0.201 0.000 3.609 135 D HA -0.254 4.386 4.640 -0.000 0.000 0.548 135 D C 1.469 177.718 176.300 -0.086 0.000 1.197 135 D CA 2.250 56.166 54.000 -0.140 0.000 1.532 135 D CB -1.177 39.500 40.800 -0.204 0.000 0.415 135 D HN 0.104 nan 8.370 nan 0.000 0.646 136 L N -0.862 120.296 121.223 -0.108 0.000 2.375 136 L HA 0.257 4.597 4.340 -0.000 0.000 0.215 136 L C 2.580 179.445 176.870 -0.009 0.000 1.108 136 L CA 0.640 55.457 54.840 -0.039 0.000 0.830 136 L CB -0.357 41.685 42.059 -0.029 0.000 0.959 136 L HN 0.159 nan 8.230 nan 0.000 0.457 137 A N 0.211 122.998 122.820 -0.054 0.000 1.930 137 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 137 A C 2.334 179.990 177.584 0.121 0.000 1.175 137 A CA 1.541 53.596 52.037 0.031 0.000 0.627 137 A CB -0.356 18.632 19.000 -0.021 0.000 0.815 137 A HN 0.390 nan 8.150 nan 0.000 0.443 138 E N 0.486 120.716 120.200 0.050 0.000 2.007 138 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 138 E C 2.063 178.714 176.600 0.084 0.000 0.999 138 E CA 1.815 58.252 56.400 0.061 0.000 0.811 138 E CB -0.538 29.177 29.700 0.024 0.000 0.762 138 E HN 0.249 nan 8.360 nan 0.000 0.450 139 V N 1.147 121.105 119.914 0.072 0.000 2.252 139 V HA -0.328 3.792 4.120 -0.000 0.000 0.255 139 V C 2.483 178.653 176.094 0.126 0.000 1.071 139 V CA 2.539 64.891 62.300 0.087 0.000 1.050 139 V CB -0.997 30.871 31.823 0.074 0.000 0.654 139 V HN 0.452 nan 8.190 nan 0.000 0.448 140 Y N -0.007 120.288 120.300 -0.007 0.000 2.207 140 Y HA -0.195 4.355 4.550 -0.000 0.000 0.287 140 Y C 2.089 177.971 175.900 -0.031 0.000 1.156 140 Y CA 1.778 59.863 58.100 -0.025 0.000 1.182 140 Y CB -0.192 38.245 38.460 -0.038 0.000 0.979 140 Y HN 0.214 nan 8.280 nan 0.000 0.521 141 L N -0.713 120.467 121.223 -0.071 0.000 2.209 141 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 141 L C 2.674 179.557 176.870 0.022 0.000 1.094 141 L CA 0.764 55.506 54.840 -0.163 0.000 0.790 141 L CB -0.426 41.663 42.059 0.050 0.000 0.932 141 L HN 0.039 nan 8.230 nan 0.000 0.447 142 R N 0.574 121.115 120.500 0.068 0.000 2.080 142 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 142 R C 2.330 178.691 176.300 0.101 0.000 1.137 142 R CA 1.548 57.707 56.100 0.099 0.000 0.943 142 R CB -0.283 30.066 30.300 0.082 0.000 0.846 142 R HN 0.240 nan 8.270 nan 0.000 0.431 143 L N -0.046 121.224 121.223 0.079 0.000 2.043 143 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 143 L C 2.649 179.571 176.870 0.087 0.000 1.075 143 L CA 1.447 56.363 54.840 0.127 0.000 0.752 143 L CB -0.706 41.388 42.059 0.058 0.000 0.891 143 L HN 0.361 nan 8.230 nan 0.000 0.432 144 A N -0.223 122.538 122.820 -0.099 0.000 1.933 144 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 144 A C 2.138 179.788 177.584 0.109 0.000 1.175 144 A CA 1.862 53.802 52.037 -0.162 0.000 0.628 144 A CB -0.414 18.261 19.000 -0.542 0.000 0.814 144 A HN 0.396 nan 8.150 nan 0.000 0.444 145 E N 0.398 120.759 120.200 0.270 0.000 2.005 145 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 145 E C 2.067 178.781 176.600 0.190 0.000 1.010 145 E CA 1.877 58.518 56.400 0.401 0.000 0.825 145 E CB -0.690 29.195 29.700 0.307 0.000 0.769 145 E HN 0.442 nan 8.360 nan 0.000 0.456 146 A N -1.124 121.768 122.820 0.120 0.000 2.139 146 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 146 A C 1.321 178.786 177.584 -0.198 0.000 1.159 146 A CA 1.714 53.737 52.037 -0.024 0.000 0.662 146 A CB -0.633 18.351 19.000 -0.027 0.000 0.796 146 A HN 0.507 nan 8.150 nan 0.000 0.463 147 Y N -1.885 118.343 120.300 -0.119 0.000 2.641 147 Y HA 0.297 4.847 4.550 -0.000 0.000 0.248 147 Y C 0.422 176.126 175.900 -0.327 0.000 1.170 147 Y CA -0.562 57.434 58.100 -0.175 0.000 1.201 147 Y CB 0.390 38.763 38.460 -0.144 0.000 1.232 147 Y HN 0.286 nan 8.280 nan 0.000 0.537 148 R N 0.773 121.011 120.500 -0.437 0.000 3.251 148 R HA -0.199 4.141 4.340 -0.000 0.000 0.249 148 R C -1.340 174.417 176.300 -0.904 0.000 0.949 148 R CA 0.500 55.810 56.100 -1.317 0.000 0.645 148 R CB -2.443 27.278 30.300 -0.965 0.000 1.065 148 R HN 0.294 nan 8.270 nan 0.000 0.452 149 L N -0.336 120.624 121.223 -0.439 0.000 2.362 149 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 149 L C 0.429 177.301 176.870 0.002 0.000 0.998 149 L CA -1.164 53.590 54.840 -0.143 0.000 0.820 149 L CB 1.930 43.907 42.059 -0.136 0.000 1.270 149 L HN -0.017 nan 8.230 nan 0.000 0.415 150 V N 4.914 124.890 119.914 0.103 0.000 2.521 150 V HA 0.343 4.463 4.120 -0.000 0.000 0.286 150 V C -2.071 173.768 176.094 -0.426 0.000 1.034 150 V CA -1.122 61.159 62.300 -0.032 0.000 1.045 150 V CB 0.832 32.740 31.823 0.142 0.000 0.974 150 V HN 0.568 nan 8.190 nan 0.000 0.480 151 P HA 0.162 nan 4.420 nan 0.000 0.284 151 P C -0.541 176.513 177.300 -0.410 0.000 1.253 151 P CA -0.703 62.035 63.100 -0.603 0.000 0.800 151 P CB 1.143 32.291 31.700 -0.920 0.000 0.961 152 L N 4.655 125.732 121.223 -0.243 0.000 2.654 152 L HA 0.060 4.400 4.340 -0.000 0.000 0.271 152 L C -0.685 176.219 176.870 0.057 0.000 1.169 152 L CA 0.434 55.205 54.840 -0.114 0.000 0.947 152 L CB -0.817 41.193 42.059 -0.082 0.000 1.232 152 L HN 0.081 nan 8.230 nan 0.000 0.486 153 V N 8.107 128.062 119.914 0.068 0.000 2.482 153 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 153 V C -2.173 174.002 176.094 0.136 0.000 1.026 153 V CA -1.221 61.148 62.300 0.115 0.000 0.856 153 V CB 1.822 33.718 31.823 0.121 0.000 1.001 153 V HN 0.688 nan 8.190 nan 0.000 0.424 154 P HA 0.416 nan 4.420 nan 0.000 0.281 154 P C 0.418 177.791 177.300 0.123 0.000 1.264 154 P CA -0.335 62.862 63.100 0.162 0.000 0.824 154 P CB 2.090 33.830 31.700 0.067 0.000 1.092 155 E N 0.080 120.362 120.200 0.137 0.000 2.021 155 E HA -0.032 4.318 4.350 -0.000 0.000 0.189 155 E C 0.597 177.249 176.600 0.087 0.000 0.980 155 E CA 0.875 57.339 56.400 0.107 0.000 0.803 155 E CB -0.025 29.738 29.700 0.105 0.000 0.766 155 E HN 0.464 nan 8.360 nan 0.000 0.449 156 S N -0.330 115.421 115.700 0.084 0.000 2.549 156 S HA 0.257 4.727 4.470 -0.000 0.000 0.297 156 S C 0.483 175.095 174.600 0.020 0.000 1.115 156 S CA -0.883 57.352 58.200 0.057 0.000 1.059 156 S CB 0.987 64.227 63.200 0.067 0.000 1.046 156 S HN 0.300 nan 8.310 nan 0.000 0.506 157 L N 0.478 121.704 121.223 0.004 0.000 2.741 157 L HA 0.541 4.881 4.340 -0.000 0.000 0.237 157 L C 0.458 177.311 176.870 -0.029 0.000 1.178 157 L CA -0.493 54.327 54.840 -0.035 0.000 0.973 157 L CB -0.988 41.055 42.059 -0.027 0.000 1.255 157 L HN 0.557 nan 8.230 nan 0.000 0.498 158 E N 1.818 122.016 120.200 -0.002 0.000 2.442 158 E HA 0.275 4.624 4.350 -0.000 0.000 0.262 158 E C 1.278 177.883 176.600 0.007 0.000 1.004 158 E CA 1.264 57.671 56.400 0.011 0.000 0.928 158 E CB 0.500 30.218 29.700 0.031 0.000 0.937 158 E HN 0.457 nan 8.360 nan 0.000 0.446 159 G N 3.909 112.717 108.800 0.013 0.000 2.341 159 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.292 159 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.292 159 G C 0.326 175.230 174.900 0.006 0.000 1.021 159 G CA 0.721 45.834 45.100 0.021 0.000 0.905 159 G HN 0.475 nan 8.290 nan 0.000 0.508 160 L N -0.583 120.629 121.223 -0.018 0.000 3.014 160 L HA 0.396 4.736 4.340 -0.000 0.000 0.263 160 L C 1.880 178.761 176.870 0.018 0.000 1.207 160 L CA -0.039 54.783 54.840 -0.031 0.000 1.017 160 L CB 0.136 42.131 42.059 -0.107 0.000 1.360 160 L HN 0.652 nan 8.230 nan 0.000 0.560 161 G N 1.525 110.339 108.800 0.023 0.000 2.390 161 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.299 161 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.299 161 G C 0.211 175.148 174.900 0.061 0.000 1.002 161 G CA 0.193 45.314 45.100 0.035 0.000 0.979 161 G HN 0.171 nan 8.290 nan 0.000 0.513 162 V N 1.028 120.966 119.914 0.039 0.000 2.521 162 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 162 V C -1.116 174.931 176.094 -0.078 0.000 1.034 162 V CA -1.299 61.026 62.300 0.040 0.000 1.045 162 V CB 0.887 32.734 31.823 0.041 0.000 0.974 162 V HN 0.225 nan 8.190 nan 0.000 0.480 163 P HA 0.030 nan 4.420 nan 0.000 0.259 163 P C -1.981 175.045 177.300 -0.457 0.000 1.163 163 P CA -0.659 62.159 63.100 -0.470 0.000 0.760 163 P CB 0.030 31.081 31.700 -1.081 0.000 0.762 164 P HA -0.161 nan 4.420 nan 0.000 0.216 164 P C -1.028 176.177 177.300 -0.158 0.000 1.154 164 P CA 2.184 65.187 63.100 -0.163 0.000 0.865 164 P CB -1.550 30.081 31.700 -0.115 0.000 0.789 165 P HA -0.087 nan 4.420 nan 0.000 0.239 165 P C 0.869 178.218 177.300 0.082 0.000 1.184 165 P CA 1.111 64.151 63.100 -0.101 0.000 0.760 165 P CB -0.649 30.980 31.700 -0.117 0.000 0.884 166 F N -1.243 118.642 119.950 -0.109 0.000 2.582 166 F HA -0.003 4.524 4.527 -0.000 0.000 0.290 166 F C 2.190 177.931 175.800 -0.098 0.000 1.115 166 F CA -0.589 57.329 58.000 -0.137 0.000 1.445 166 F CB -0.322 38.545 39.000 -0.221 0.000 1.126 166 F HN -0.242 nan 8.300 nan 0.000 0.574 167 L N 1.121 122.406 121.223 0.103 0.000 2.034 167 L HA -0.188 4.152 4.340 -0.000 0.000 0.217 167 L C -0.422 176.469 176.870 0.035 0.000 1.077 167 L CA 2.457 57.325 54.840 0.047 0.000 0.769 167 L CB -2.726 39.341 42.059 0.013 0.000 0.890 167 L HN 0.020 nan 8.230 nan 0.000 0.435 168 P HA -0.163 nan 4.420 nan 0.000 0.212 168 P C 1.517 178.827 177.300 0.018 0.000 1.178 168 P CA 1.276 64.385 63.100 0.016 0.000 0.915 168 P CB 0.034 31.742 31.700 0.013 0.000 0.788 169 E N -0.420 119.791 120.200 0.019 0.000 2.097 169 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 169 E C 2.068 178.672 176.600 0.006 0.000 1.000 169 E CA 1.040 57.442 56.400 0.003 0.000 0.804 169 E CB -1.097 28.586 29.700 -0.028 0.000 0.740 169 E HN 0.188 nan 8.360 nan 0.000 0.454 170 L N 0.370 121.595 121.223 0.004 0.000 2.131 170 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 170 L C 2.361 179.255 176.870 0.040 0.000 1.092 170 L CA 1.207 56.054 54.840 0.011 0.000 0.759 170 L CB -0.259 41.805 42.059 0.007 0.000 0.903 170 L HN 0.160 nan 8.230 nan 0.000 0.435 171 E N -0.393 119.831 120.200 0.039 0.000 2.107 171 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 171 E C 2.353 179.004 176.600 0.087 0.000 0.982 171 E CA 0.459 56.890 56.400 0.052 0.000 0.809 171 E CB 0.127 29.839 29.700 0.021 0.000 0.756 171 E HN 0.172 nan 8.360 nan 0.000 0.459 172 R N 0.638 121.180 120.500 0.069 0.000 2.075 172 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 172 R C 2.347 178.745 176.300 0.164 0.000 1.140 172 R CA 1.799 57.962 56.100 0.105 0.000 0.928 172 R CB -0.498 29.839 30.300 0.062 0.000 0.834 172 R HN 0.236 nan 8.270 nan 0.000 0.429 173 L N -0.061 121.225 121.223 0.105 0.000 2.217 173 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 173 L C 2.435 179.373 176.870 0.114 0.000 1.107 173 L CA 1.294 56.194 54.840 0.100 0.000 0.783 173 L CB -1.161 40.940 42.059 0.071 0.000 0.919 173 L HN 0.134 nan 8.230 nan 0.000 0.442 174 L N -1.486 119.808 121.223 0.119 0.000 2.127 174 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 174 L C 2.694 179.654 176.870 0.150 0.000 1.089 174 L CA 1.425 56.340 54.840 0.125 0.000 0.757 174 L CB -0.344 41.780 42.059 0.108 0.000 0.899 174 L HN 0.422 nan 8.230 nan 0.000 0.434 175 Y N 0.639 120.960 120.300 0.036 0.000 2.184 175 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 175 Y C 2.247 178.161 175.900 0.023 0.000 1.129 175 Y CA 1.803 59.919 58.100 0.028 0.000 1.144 175 Y CB -0.143 38.329 38.460 0.019 0.000 0.995 175 Y HN 0.251 nan 8.280 nan 0.000 0.513 176 E N -0.251 119.915 120.200 -0.056 0.000 2.478 176 E HA -0.055 4.295 4.350 -0.000 0.000 0.198 176 E C 0.377 176.911 176.600 -0.109 0.000 1.046 176 E CA 0.527 56.838 56.400 -0.150 0.000 0.870 176 E CB -0.023 29.677 29.700 0.000 0.000 0.818 176 E HN 0.148 nan 8.360 nan 0.000 0.527 177 T N 1.696 116.227 114.554 -0.039 0.000 2.832 177 T HA 0.081 4.431 4.350 -0.000 0.000 0.296 177 T C -1.582 173.063 174.700 -0.091 0.000 0.968 177 T CA -1.934 60.164 62.100 -0.002 0.000 1.107 177 T CB 1.017 69.987 68.868 0.169 0.000 0.916 177 T HN -0.051 nan 8.240 nan 0.000 0.517 178 P HA -0.001 nan 4.420 nan 0.000 0.225 178 P C 0.188 177.329 177.300 -0.265 0.000 1.148 178 P CA 0.605 63.524 63.100 -0.303 0.000 0.779 178 P CB -0.026 31.395 31.700 -0.464 0.000 0.780 179 F N 2.650 122.570 119.950 -0.050 0.000 2.471 179 F HA 0.214 4.741 4.527 -0.000 0.000 0.353 179 F C -1.210 174.593 175.800 0.005 0.000 1.113 179 F CA -2.366 55.616 58.000 -0.029 0.000 1.262 179 F CB -0.313 38.677 39.000 -0.017 0.000 1.146 179 F HN -0.126 nan 8.300 nan 0.000 0.578 180 P HA 0.074 nan 4.420 nan 0.000 0.275 180 P C -1.520 175.893 177.300 0.188 0.000 1.227 180 P CA -0.367 62.836 63.100 0.172 0.000 0.781 180 P CB 0.794 32.601 31.700 0.177 0.000 0.906 181 Q N 0.677 120.562 119.800 0.141 0.000 2.256 181 Q HA 0.461 4.801 4.340 -0.000 0.000 0.257 181 Q C 0.017 176.096 176.000 0.131 0.000 0.936 181 Q CA -0.977 54.909 55.803 0.139 0.000 0.903 181 Q CB 1.841 30.647 28.738 0.113 0.000 1.263 181 Q HN 0.354 nan 8.270 nan 0.000 0.440 182 V N -0.383 119.626 119.914 0.159 0.000 2.975 182 V HA 0.554 4.674 4.120 -0.000 0.000 0.318 182 V C -0.265 175.935 176.094 0.176 0.000 1.077 182 V CA -1.185 61.204 62.300 0.148 0.000 1.000 182 V CB 1.645 33.576 31.823 0.181 0.000 1.066 182 V HN 0.688 nan 8.190 nan 0.000 0.452 183 R N 1.655 122.240 120.500 0.142 0.000 2.235 183 R HA 0.373 4.713 4.340 -0.000 0.000 0.338 183 R C -0.940 175.582 176.300 0.370 0.000 1.087 183 R CA -0.303 55.926 56.100 0.214 0.000 0.948 183 R CB 0.537 30.881 30.300 0.074 0.000 1.099 183 R HN 0.757 nan 8.270 nan 0.000 0.483 184 F N 4.991 125.088 119.950 0.244 0.000 2.506 184 F HA 0.140 4.667 4.527 -0.000 0.000 0.371 184 F C -0.344 175.632 175.800 0.293 0.000 1.078 184 F CA 0.131 58.310 58.000 0.298 0.000 1.195 184 F CB 0.386 39.512 39.000 0.209 0.000 1.099 184 F HN 0.288 nan 8.300 nan 0.000 0.548 185 L N 5.401 126.731 121.223 0.178 0.000 2.365 185 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 185 L C -1.249 175.711 176.870 0.151 0.000 1.000 185 L CA -0.930 54.060 54.840 0.250 0.000 0.819 185 L CB 1.939 44.126 42.059 0.214 0.000 1.284 185 L HN 0.382 nan 8.230 nan 0.000 0.418 186 D N 3.389 123.946 120.400 0.261 0.000 2.479 186 D HA 0.285 4.925 4.640 -0.000 0.000 0.246 186 D C -2.035 174.232 176.300 -0.054 0.000 1.336 186 D CA -1.335 52.763 54.000 0.162 0.000 0.967 186 D CB 2.510 43.536 40.800 0.377 0.000 1.275 186 D HN 0.196 nan 8.370 nan 0.000 0.577 187 P HA -0.008 nan 4.420 nan 0.000 0.245 187 P C 0.166 177.316 177.300 -0.251 0.000 1.212 187 P CA -0.141 62.447 63.100 -0.852 0.000 0.774 187 P CB -0.233 30.505 31.700 -1.604 0.000 0.999 188 Y N 1.316 121.539 120.300 -0.129 0.000 2.544 188 Y HA 0.295 4.845 4.550 -0.000 0.000 0.330 188 Y C 1.741 177.615 175.900 -0.043 0.000 1.136 188 Y CA 1.997 60.062 58.100 -0.058 0.000 1.417 188 Y CB 0.132 38.589 38.460 -0.005 0.000 1.229 188 Y HN 0.253 nan 8.280 nan 0.000 0.532 189 G N 3.578 112.184 108.800 -0.325 0.000 2.792 189 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.201 189 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.201 189 G C -0.831 173.970 174.900 -0.166 0.000 1.322 189 G CA -0.259 44.730 45.100 -0.184 0.000 0.910 189 G HN 0.479 nan 8.290 nan 0.000 0.535 190 L N 3.946 125.086 121.223 -0.138 0.000 2.455 190 L HA 0.353 4.693 4.340 -0.000 0.000 0.272 190 L C -1.573 175.231 176.870 -0.109 0.000 1.174 190 L CA -1.651 53.130 54.840 -0.100 0.000 0.869 190 L CB -0.620 41.395 42.059 -0.073 0.000 1.130 190 L HN 0.223 nan 8.230 nan 0.000 0.474 191 P HA 0.002 nan 4.420 nan 0.000 0.261 191 P C -1.987 175.280 177.300 -0.055 0.000 1.165 191 P CA -0.833 62.223 63.100 -0.074 0.000 0.759 191 P CB 0.049 31.721 31.700 -0.047 0.000 0.772 192 P HA -0.243 nan 4.420 nan 0.000 0.217 192 P C 1.448 178.752 177.300 0.007 0.000 1.158 192 P CA 1.862 64.942 63.100 -0.033 0.000 0.887 192 P CB -0.129 31.525 31.700 -0.076 0.000 0.792 193 E N -0.294 119.903 120.200 -0.006 0.000 2.418 193 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 193 E C 1.539 178.154 176.600 0.026 0.000 1.026 193 E CA 1.053 57.459 56.400 0.010 0.000 0.862 193 E CB -0.679 29.018 29.700 -0.004 0.000 0.799 193 E HN 0.367 nan 8.360 nan 0.000 0.518 194 E N 0.310 120.528 120.200 0.029 0.000 2.127 194 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 194 E C 1.664 178.320 176.600 0.094 0.000 0.964 194 E CA 0.158 56.589 56.400 0.050 0.000 0.832 194 E CB 0.078 29.804 29.700 0.043 0.000 0.790 194 E HN -0.070 nan 8.360 nan 0.000 0.465 195 R N 0.808 121.368 120.500 0.100 0.000 2.398 195 R HA -0.284 4.056 4.340 -0.000 0.000 0.233 195 R C 2.053 178.541 176.300 0.312 0.000 1.022 195 R CA 1.936 58.145 56.100 0.183 0.000 0.855 195 R CB -1.328 29.079 30.300 0.177 0.000 0.962 195 R HN 0.279 nan 8.270 nan 0.000 0.416 196 L N -0.506 120.838 121.223 0.203 0.000 2.043 196 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 196 L C 2.148 179.104 176.870 0.144 0.000 1.075 196 L CA 2.693 57.628 54.840 0.157 0.000 0.752 196 L CB -1.305 40.777 42.059 0.038 0.000 0.891 196 L HN 0.368 nan 8.230 nan 0.000 0.432 197 G N -1.046 107.818 108.800 0.106 0.000 2.491 197 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.218 197 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.218 197 G C 1.641 176.589 174.900 0.080 0.000 1.180 197 G CA 0.991 46.132 45.100 0.069 0.000 0.774 197 G HN 0.531 nan 8.290 nan 0.000 0.562 198 F N 0.237 120.157 119.950 -0.050 0.000 2.154 198 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 198 F C 2.452 178.098 175.800 -0.258 0.000 1.087 198 F CA 1.600 59.498 58.000 -0.172 0.000 1.274 198 F CB -0.056 38.795 39.000 -0.250 0.000 1.009 198 F HN 0.213 nan 8.300 nan 0.000 0.485 199 Y N 0.107 120.510 120.300 0.172 0.000 2.220 199 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 199 Y C 2.270 178.104 175.900 -0.110 0.000 1.129 199 Y CA 1.413 59.534 58.100 0.036 0.000 1.161 199 Y CB -0.509 37.976 38.460 0.042 0.000 0.997 199 Y HN 0.013 nan 8.280 nan 0.000 0.522 200 L N -0.359 120.881 121.223 0.029 0.000 2.046 200 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 200 L C 1.271 178.011 176.870 -0.218 0.000 1.077 200 L CA 1.263 56.056 54.840 -0.078 0.000 0.747 200 L CB -0.485 41.528 42.059 -0.076 0.000 0.896 200 L HN 0.114 nan 8.230 nan 0.000 0.432 201 D N 0.013 120.255 120.400 -0.262 0.000 2.407 201 D HA -0.063 4.577 4.640 -0.000 0.000 0.234 201 D C 1.985 178.039 176.300 -0.409 0.000 1.029 201 D CA 0.651 54.420 54.000 -0.385 0.000 0.937 201 D CB -0.043 40.603 40.800 -0.256 0.000 0.882 201 D HN 0.308 nan 8.370 nan 0.000 0.531 202 L N -0.339 120.683 121.223 -0.334 0.000 2.341 202 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 202 L C 2.436 179.266 176.870 -0.066 0.000 1.115 202 L CA 0.360 55.067 54.840 -0.222 0.000 0.820 202 L CB -0.291 41.645 42.059 -0.204 0.000 0.944 202 L HN -0.018 nan 8.230 nan 0.000 0.452 203 A N 0.063 122.781 122.820 -0.169 0.000 1.971 203 A HA -0.264 4.056 4.320 -0.000 0.000 0.222 203 A C 1.641 179.151 177.584 -0.123 0.000 1.182 203 A CA 1.808 53.738 52.037 -0.179 0.000 0.649 203 A CB -0.820 18.010 19.000 -0.282 0.000 0.818 203 A HN 0.495 nan 8.150 nan 0.000 0.458 204 H N -1.109 117.922 119.070 -0.065 0.000 2.645 204 H HA 0.401 4.957 4.556 -0.000 0.000 0.300 204 H C -0.307 174.976 175.328 -0.074 0.000 1.065 204 H CA -0.180 55.826 56.048 -0.070 0.000 1.173 204 H CB -0.703 29.019 29.762 -0.067 0.000 1.383 204 H HN 0.340 nan 8.280 nan 0.000 0.566 205 L N 3.216 124.435 121.223 -0.008 0.000 2.282 205 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 205 L C -1.860 175.024 176.870 0.023 0.000 1.033 205 L CA -1.973 52.843 54.840 -0.040 0.000 0.807 205 L CB 1.785 43.710 42.059 -0.224 0.000 1.209 205 L HN -0.011 nan 8.230 nan 0.000 0.423 206 P HA 0.132 nan 4.420 nan 0.000 0.271 206 P C -2.579 174.845 177.300 0.208 0.000 1.238 206 P CA -1.145 62.032 63.100 0.128 0.000 0.794 206 P CB -0.517 31.267 31.700 0.139 0.000 0.959 207 P HA 0.233 nan 4.420 nan 0.000 0.269 207 P C 0.337 177.689 177.300 0.086 0.000 1.205 207 P CA 1.024 64.185 63.100 0.101 0.000 0.780 207 P CB -0.074 31.646 31.700 0.033 0.000 0.858 208 G N 0.047 108.837 108.800 -0.017 0.000 2.368 208 G HA2 0.230 4.190 3.960 -0.000 0.000 0.302 208 G HA3 0.230 4.190 3.960 -0.000 0.000 0.302 208 G C -2.224 172.476 174.900 -0.334 0.000 1.329 208 G CA -0.863 44.076 45.100 -0.268 0.000 0.935 208 G HN 0.559 nan 8.290 nan 0.000 0.590 209 L N 1.376 122.365 121.223 -0.389 0.000 2.287 209 L HA 0.713 5.053 4.340 -0.000 0.000 0.280 209 L C -1.013 175.701 176.870 -0.259 0.000 1.055 209 L CA -1.282 53.431 54.840 -0.211 0.000 0.863 209 L CB -0.528 41.479 42.059 -0.087 0.000 1.245 209 L HN 0.440 nan 8.230 nan 0.000 0.432 210 Y N 3.713 124.072 120.300 0.099 0.000 2.330 210 Y HA 0.302 4.852 4.550 -0.000 0.000 0.336 210 Y C -0.606 175.315 175.900 0.035 0.000 1.036 210 Y CA -0.381 57.768 58.100 0.081 0.000 1.125 210 Y CB 1.019 39.518 38.460 0.066 0.000 1.194 210 Y HN 0.494 nan 8.280 nan 0.000 0.469 211 Y N 4.977 125.314 120.300 0.062 0.000 2.434 211 Y HA 0.468 5.018 4.550 -0.000 0.000 0.341 211 Y C -1.283 174.547 175.900 -0.118 0.000 0.965 211 Y CA -1.059 56.996 58.100 -0.074 0.000 1.205 211 Y CB 0.468 38.868 38.460 -0.100 0.000 1.121 211 Y HN 0.606 nan 8.280 nan 0.000 0.507 212 L N 8.412 129.415 121.223 -0.366 0.000 2.262 212 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 212 L C -1.155 175.479 176.870 -0.393 0.000 1.035 212 L CA -0.604 54.059 54.840 -0.295 0.000 0.820 212 L CB 1.109 43.080 42.059 -0.146 0.000 1.204 212 L HN 0.505 nan 8.230 nan 0.000 0.424 213 V N 6.700 126.390 119.914 -0.373 0.000 2.465 213 V HA 0.509 4.629 4.120 -0.000 0.000 0.279 213 V C -0.482 175.619 176.094 0.011 0.000 1.045 213 V CA -0.226 61.931 62.300 -0.239 0.000 0.938 213 V CB 0.769 32.458 31.823 -0.223 0.000 0.986 213 V HN 0.957 nan 8.190 nan 0.000 0.467 214 H N 4.456 123.434 119.070 -0.153 0.000 2.731 214 H HA 0.558 5.114 4.556 -0.000 0.000 0.368 214 H C -1.331 173.855 175.328 -0.237 0.000 1.168 214 H CA -0.941 55.066 56.048 -0.069 0.000 1.181 214 H CB 1.620 31.350 29.762 -0.054 0.000 1.743 214 H HN 0.776 nan 8.280 nan 0.000 0.547 215 H N 0.149 119.213 119.070 -0.009 0.000 2.528 215 H HA 0.284 4.840 4.556 -0.000 0.000 0.256 215 H C -0.182 175.167 175.328 0.035 0.000 1.204 215 H CA -0.432 55.616 56.048 0.001 0.000 0.955 215 H CB 0.039 29.869 29.762 0.113 0.000 1.817 215 H HN 0.501 nan 8.280 nan 0.000 0.579 216 S N 1.471 117.146 115.700 -0.042 0.000 2.558 216 S HA 0.438 4.908 4.470 -0.000 0.000 0.293 216 S C 0.528 175.242 174.600 0.191 0.000 1.292 216 S CA 0.262 58.527 58.200 0.109 0.000 1.063 216 S CB 0.359 63.631 63.200 0.121 0.000 0.831 216 S HN 0.642 nan 8.310 nan 0.000 0.499 217 A N 3.065 125.967 122.820 0.137 0.000 2.572 217 A HA 0.701 5.021 4.320 -0.000 0.000 0.295 217 A C -1.038 176.471 177.584 -0.125 0.000 1.072 217 A CA -0.758 51.301 52.037 0.037 0.000 0.691 217 A CB 0.950 19.994 19.000 0.072 0.000 1.291 217 A HN 0.697 nan 8.150 nan 0.000 0.404 218 L N 1.671 122.750 121.223 -0.240 0.000 2.334 218 L HA 0.393 4.733 4.340 -0.000 0.000 0.277 218 L C -2.144 174.610 176.870 -0.193 0.000 1.075 218 L CA -2.038 52.575 54.840 -0.377 0.000 0.804 218 L CB 1.609 43.425 42.059 -0.405 0.000 1.174 218 L HN 0.421 nan 8.230 nan 0.000 0.438 219 P HA 0.047 nan 4.420 nan 0.000 0.258 219 P C -0.859 176.363 177.300 -0.129 0.000 1.187 219 P CA 0.454 63.516 63.100 -0.063 0.000 0.767 219 P CB 0.470 32.206 31.700 0.060 0.000 0.770 220 T N 4.563 119.007 114.554 -0.184 0.000 3.291 220 T HA 0.241 4.591 4.350 -0.000 0.000 0.344 220 T C -2.100 172.471 174.700 -0.214 0.000 1.293 220 T CA -0.987 61.011 62.100 -0.171 0.000 1.108 220 T CB 1.560 70.346 68.868 -0.137 0.000 1.231 220 T HN -0.021 nan 8.240 nan 0.000 0.474 221 P HA -0.155 nan 4.420 nan 0.000 0.216 221 P C 1.355 178.555 177.300 -0.167 0.000 1.157 221 P CA 1.044 64.035 63.100 -0.182 0.000 0.880 221 P CB 0.299 31.921 31.700 -0.130 0.000 0.791 222 E N -0.412 119.703 120.200 -0.142 0.000 2.110 222 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 222 E C 2.143 178.661 176.600 -0.136 0.000 0.988 222 E CA 1.524 57.852 56.400 -0.120 0.000 0.804 222 E CB -0.892 28.737 29.700 -0.118 0.000 0.745 222 E HN 0.165 nan 8.360 nan 0.000 0.458 223 G N 1.191 109.898 108.800 -0.156 0.000 2.433 223 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 223 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 223 G C 1.615 176.430 174.900 -0.141 0.000 1.186 223 G CA 0.577 45.597 45.100 -0.133 0.000 0.779 223 G HN 0.211 nan 8.290 nan 0.000 0.543 224 R N 0.787 121.100 120.500 -0.312 0.000 2.357 224 R HA 0.165 4.505 4.340 -0.000 0.000 0.202 224 R C 2.587 178.775 176.300 -0.187 0.000 1.047 224 R CA 0.478 56.252 56.100 -0.543 0.000 1.034 224 R CB -0.153 29.522 30.300 -1.041 0.000 0.875 224 R HN 0.352 nan 8.270 nan 0.000 0.473 225 A N 0.838 123.587 122.820 -0.118 0.000 2.121 225 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 225 A C 0.567 178.126 177.584 -0.042 0.000 1.154 225 A CA 0.619 52.624 52.037 -0.053 0.000 0.679 225 A CB -0.012 18.951 19.000 -0.062 0.000 0.795 225 A HN 0.040 nan 8.150 nan 0.000 0.458 226 L N 0.085 121.268 121.223 -0.067 0.000 2.331 226 L HA 0.299 4.639 4.340 -0.000 0.000 0.278 226 L C -1.379 175.544 176.870 0.087 0.000 1.106 226 L CA -1.871 52.855 54.840 -0.190 0.000 0.824 226 L CB 0.770 42.612 42.059 -0.360 0.000 1.142 226 L HN 0.001 nan 8.230 nan 0.000 0.443 227 P HA -0.131 nan 4.420 nan 0.000 0.218 227 P C 0.396 177.728 177.300 0.053 0.000 1.149 227 P CA 0.962 64.146 63.100 0.139 0.000 0.817 227 P CB 0.107 31.925 31.700 0.197 0.000 0.785 228 D N -0.994 119.468 120.400 0.104 0.000 2.325 228 D HA -0.101 4.539 4.640 -0.000 0.000 0.234 228 D C 1.678 177.976 176.300 -0.003 0.000 1.122 228 D CA -0.416 53.607 54.000 0.038 0.000 0.850 228 D CB -1.412 39.517 40.800 0.214 0.000 0.921 228 D HN 0.383 nan 8.370 nan 0.000 0.513 229 W N 0.451 121.764 121.300 0.021 0.000 2.342 229 W HA -0.050 4.610 4.660 -0.000 0.000 0.297 229 W C -1.499 175.056 176.519 0.060 0.000 1.213 229 W CA 0.647 58.008 57.345 0.025 0.000 1.251 229 W CB -2.194 27.263 29.460 -0.005 0.000 1.136 229 W HN 0.079 nan 8.180 nan 0.000 0.526 230 P HA -0.226 nan 4.420 nan 0.000 0.216 230 P C 2.161 179.391 177.300 -0.116 0.000 1.150 230 P CA 3.837 66.543 63.100 -0.656 0.000 0.843 230 P CB -0.371 30.825 31.700 -0.839 0.000 0.787 231 T N -2.785 111.719 114.554 -0.084 0.000 2.939 231 T HA 0.001 4.351 4.350 -0.000 0.000 0.254 231 T C 1.859 176.651 174.700 0.153 0.000 1.041 231 T CA 0.469 62.575 62.100 0.009 0.000 1.142 231 T CB -0.443 68.363 68.868 -0.104 0.000 0.874 231 T HN -0.057 nan 8.240 nan 0.000 0.452 232 R N 1.126 121.749 120.500 0.205 0.000 2.112 232 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 232 R C 2.622 179.076 176.300 0.257 0.000 1.137 232 R CA 2.329 58.584 56.100 0.257 0.000 0.944 232 R CB -0.371 30.079 30.300 0.251 0.000 0.857 232 R HN 0.640 nan 8.270 nan 0.000 0.435 233 E N 0.010 120.397 120.200 0.312 0.000 2.274 233 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 233 E C 1.949 178.817 176.600 0.446 0.000 0.996 233 E CA 0.742 57.364 56.400 0.369 0.000 0.840 233 E CB -0.001 30.027 29.700 0.548 0.000 0.772 233 E HN 0.381 nan 8.360 nan 0.000 0.491 234 A N 1.891 124.916 122.820 0.341 0.000 1.873 234 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 234 A C 1.734 179.452 177.584 0.224 0.000 1.186 234 A CA 1.528 53.745 52.037 0.300 0.000 0.616 234 A CB -0.294 18.813 19.000 0.178 0.000 0.823 234 A HN 0.055 nan 8.150 nan 0.000 0.442 235 D N -1.417 119.097 120.400 0.191 0.000 2.116 235 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 235 D C 1.688 177.962 176.300 -0.045 0.000 0.998 235 D CA 1.837 55.896 54.000 0.100 0.000 0.836 235 D CB -0.516 40.409 40.800 0.209 0.000 0.951 235 D HN 0.639 nan 8.370 nan 0.000 0.449 236 Y N 0.235 120.488 120.300 -0.078 0.000 2.145 236 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 236 Y C 2.148 177.871 175.900 -0.295 0.000 1.145 236 Y CA 1.584 59.537 58.100 -0.244 0.000 1.148 236 Y CB -0.589 37.650 38.460 -0.369 0.000 0.981 236 Y HN -0.108 nan 8.280 nan 0.000 0.507 237 F N -0.003 119.850 119.950 -0.163 0.000 2.234 237 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 237 F C 2.544 178.203 175.800 -0.235 0.000 1.087 237 F CA 0.868 58.737 58.000 -0.219 0.000 1.340 237 F CB -0.785 38.231 39.000 0.026 0.000 1.031 237 F HN 0.199 nan 8.300 nan 0.000 0.500 238 A N 0.632 123.400 122.820 -0.086 0.000 1.835 238 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 238 A C 2.122 179.473 177.584 -0.390 0.000 1.199 238 A CA 1.464 53.367 52.037 -0.223 0.000 0.615 238 A CB -1.168 17.609 19.000 -0.371 0.000 0.838 238 A HN 0.350 nan 8.150 nan 0.000 0.444 239 L N 0.817 121.690 121.223 -0.583 0.000 2.265 239 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 239 L C 2.386 179.011 176.870 -0.408 0.000 1.117 239 L CA 1.390 55.907 54.840 -0.538 0.000 0.782 239 L CB -0.321 41.381 42.059 -0.594 0.000 0.914 239 L HN 0.564 nan 8.230 nan 0.000 0.441 240 S N -3.224 112.180 115.700 -0.494 0.000 2.575 240 S HA -0.031 4.439 4.470 -0.000 0.000 0.215 240 S C 0.549 175.025 174.600 -0.207 0.000 0.966 240 S CA -0.391 57.561 58.200 -0.413 0.000 0.911 240 S CB -0.560 62.212 63.200 -0.713 0.000 0.780 240 S HN 0.431 nan 8.310 nan 0.000 0.514 241 H N 2.719 121.660 119.070 -0.215 0.000 2.690 241 H HA 0.273 4.829 4.556 -0.000 0.000 0.314 241 H C -1.838 173.429 175.328 -0.102 0.000 1.069 241 H CA -1.822 54.156 56.048 -0.117 0.000 1.436 241 H CB 1.083 30.797 29.762 -0.080 0.000 1.462 241 H HN -0.019 nan 8.280 nan 0.000 0.511 242 P HA -0.206 nan 4.420 nan 0.000 0.216 242 P C 1.071 178.443 177.300 0.121 0.000 1.150 242 P CA 1.251 64.388 63.100 0.061 0.000 0.843 242 P CB 0.345 32.047 31.700 0.003 0.000 0.787 243 E N -0.717 119.638 120.200 0.257 0.000 2.049 243 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 243 E C 1.927 178.535 176.600 0.014 0.000 1.007 243 E CA 1.346 57.791 56.400 0.076 0.000 0.809 243 E CB -0.877 28.787 29.700 -0.060 0.000 0.749 243 E HN -0.052 nan 8.360 nan 0.000 0.450 244 V N 0.420 120.332 119.914 -0.004 0.000 2.515 244 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 244 V C 2.214 178.285 176.094 -0.039 0.000 1.058 244 V CA 1.570 63.849 62.300 -0.034 0.000 1.064 244 V CB -0.382 31.389 31.823 -0.088 0.000 0.675 244 V HN 0.203 nan 8.190 nan 0.000 0.461 245 R N -0.400 120.077 120.500 -0.037 0.000 2.092 245 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 245 R C 2.554 178.845 176.300 -0.015 0.000 1.119 245 R CA 1.268 57.338 56.100 -0.050 0.000 0.970 245 R CB -0.266 30.000 30.300 -0.057 0.000 0.864 245 R HN 0.385 nan 8.270 nan 0.000 0.440 246 R N 0.313 120.814 120.500 0.003 0.000 2.092 246 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 246 R C 1.988 178.307 176.300 0.033 0.000 1.119 246 R CA 1.083 57.192 56.100 0.014 0.000 0.970 246 R CB 0.060 30.369 30.300 0.014 0.000 0.864 246 R HN 0.068 nan 8.270 nan 0.000 0.440 247 V N 0.773 120.710 119.914 0.038 0.000 2.591 247 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 247 V C 1.944 178.150 176.094 0.187 0.000 1.053 247 V CA 0.951 63.297 62.300 0.076 0.000 1.068 247 V CB -0.178 31.670 31.823 0.043 0.000 0.689 247 V HN 0.228 nan 8.190 nan 0.000 0.462 248 L N 0.350 121.638 121.223 0.109 0.000 2.179 248 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 248 L C 2.594 179.569 176.870 0.174 0.000 1.096 248 L CA 1.812 56.712 54.840 0.101 0.000 0.779 248 L CB -1.433 40.591 42.059 -0.058 0.000 0.922 248 L HN 0.273 nan 8.230 nan 0.000 0.443 249 A N -0.323 122.556 122.820 0.097 0.000 1.892 249 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 249 A C 2.053 179.700 177.584 0.104 0.000 1.188 249 A CA 1.773 53.854 52.037 0.072 0.000 0.631 249 A CB -0.632 18.387 19.000 0.032 0.000 0.822 249 A HN 0.511 nan 8.150 nan 0.000 0.447 250 E N -1.694 118.568 120.200 0.103 0.000 2.501 250 E HA -0.049 4.301 4.350 -0.000 0.000 0.203 250 E C -0.661 175.901 176.600 -0.063 0.000 1.072 250 E CA 0.063 56.464 56.400 0.001 0.000 0.885 250 E CB -0.211 29.438 29.700 -0.086 0.000 0.813 250 E HN 0.633 nan 8.360 nan 0.000 0.556 251 F N -0.675 119.280 119.950 0.008 0.000 2.470 251 F HA 0.236 4.763 4.527 -0.000 0.000 0.329 251 F C 0.391 176.222 175.800 0.053 0.000 1.072 251 F CA -1.152 56.871 58.000 0.038 0.000 0.989 251 F CB 1.046 40.056 39.000 0.017 0.000 1.193 251 F HN -0.128 nan 8.300 nan 0.000 0.481 252 H N 4.433 123.616 119.070 0.188 0.000 2.934 252 H HA 0.246 4.802 4.556 -0.000 0.000 0.273 252 H C -2.327 173.068 175.328 0.111 0.000 1.121 252 H CA -2.089 54.026 56.048 0.112 0.000 1.451 252 H CB 0.381 30.183 29.762 0.068 0.000 1.469 252 H HN 0.121 nan 8.280 nan 0.000 0.476 253 P HA -0.011 nan 4.420 nan 0.000 0.264 253 P C -0.752 176.431 177.300 -0.194 0.000 1.193 253 P CA 0.110 63.108 63.100 -0.170 0.000 0.763 253 P CB 1.052 32.645 31.700 -0.179 0.000 0.810 254 L N 3.785 124.952 121.223 -0.093 0.000 2.409 254 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 254 L C 0.134 176.941 176.870 -0.106 0.000 0.980 254 L CA -0.509 54.301 54.840 -0.050 0.000 0.826 254 L CB 2.463 44.525 42.059 0.005 0.000 1.268 254 L HN 0.407 nan 8.230 nan 0.000 0.407 255 T N -0.455 114.077 114.554 -0.037 0.000 2.899 255 T HA 0.204 4.554 4.350 -0.000 0.000 0.284 255 T C 0.782 175.507 174.700 0.042 0.000 1.004 255 T CA -0.360 61.735 62.100 -0.007 0.000 1.043 255 T CB 0.922 69.837 68.868 0.078 0.000 1.013 255 T HN 0.734 nan 8.240 nan 0.000 0.518 256 W N 0.408 121.779 121.300 0.118 0.000 2.465 256 W HA 0.058 4.718 4.660 -0.000 0.000 0.268 256 W C 2.917 179.548 176.519 0.186 0.000 1.242 256 W CA 0.018 57.452 57.345 0.149 0.000 1.248 256 W CB -0.027 29.531 29.460 0.162 0.000 1.118 256 W HN 0.745 nan 8.180 nan 0.000 0.587 257 R N 0.772 121.507 120.500 0.391 0.000 2.070 257 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 257 R C 2.339 178.786 176.300 0.244 0.000 1.137 257 R CA 1.967 58.242 56.100 0.291 0.000 0.945 257 R CB -0.698 29.732 30.300 0.217 0.000 0.845 257 R HN 0.090 nan 8.270 nan 0.000 0.430 258 A N 0.305 123.243 122.820 0.197 0.000 1.873 258 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 258 A C 2.292 179.991 177.584 0.190 0.000 1.193 258 A CA 2.041 54.175 52.037 0.163 0.000 0.629 258 A CB -0.898 18.178 19.000 0.128 0.000 0.826 258 A HN 0.256 nan 8.150 nan 0.000 0.447 259 V N 0.216 120.269 119.914 0.232 0.000 2.380 259 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 259 V C 2.685 178.957 176.094 0.297 0.000 1.063 259 V CA 2.302 64.764 62.300 0.269 0.000 1.055 259 V CB -0.905 31.147 31.823 0.382 0.000 0.657 259 V HN 0.607 nan 8.190 nan 0.000 0.455 260 R N 0.083 120.791 120.500 0.347 0.000 2.075 260 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 260 R C 2.326 178.838 176.300 0.353 0.000 1.126 260 R CA 1.834 58.178 56.100 0.405 0.000 0.963 260 R CB -0.152 30.375 30.300 0.377 0.000 0.858 260 R HN 0.615 nan 8.270 nan 0.000 0.435 261 E N 0.192 120.541 120.200 0.247 0.000 2.058 261 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 261 E C 1.869 178.559 176.600 0.149 0.000 0.997 261 E CA 1.707 58.219 56.400 0.187 0.000 0.801 261 E CB -0.227 29.559 29.700 0.142 0.000 0.746 261 E HN 0.428 nan 8.360 nan 0.000 0.450 262 A N 0.143 123.041 122.820 0.130 0.000 2.131 262 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 262 A C 1.905 179.511 177.584 0.036 0.000 1.158 262 A CA 1.212 53.298 52.037 0.081 0.000 0.665 262 A CB -0.238 18.810 19.000 0.081 0.000 0.795 262 A HN 0.201 nan 8.150 nan 0.000 0.460 263 L N -3.446 117.792 121.223 0.024 0.000 2.749 263 L HA 0.360 4.700 4.340 -0.000 0.000 0.242 263 L C 0.062 176.713 176.870 -0.365 0.000 1.103 263 L CA -0.336 54.393 54.840 -0.185 0.000 0.906 263 L CB 0.326 42.216 42.059 -0.283 0.000 1.228 263 L HN 0.244 nan 8.230 nan 0.000 0.517 264 F N 0.000 119.999 119.950 0.082 0.000 2.286 264 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 264 F CA 0.000 58.041 58.000 0.068 0.000 1.383 264 F CB 0.000 39.052 39.000 0.087 0.000 1.145 264 F HN 0.000 nan 8.300 nan 0.000 0.574