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 1t16_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGFQLNEFSS SGLGRAYSGE GAIADDAGNV SRNPALITMF DRPTFSAGAV DATA SEQUENCE YIDPDVNISG TSPSGRSLKA DNIAPTAWVP NMHFVAPIND QFGWGASITS DATA SEQUENCE NYGLATEFND TYAGGSVGGT TDLETMNLNL SGAYRLNNAW SFGLGFNAVY DATA SEQUENCE ARAKIERFAG DLGQLVAGQI MQSPAGQTQQ GQALAATANG IDSNTKIAHL DATA SEQUENCE NGNQWGFGWN AGILYELDKN NRYALTYRSE VKIDFKGNYS SDLNRAFNNY DATA SEQUENCE GLPIPTATGG ATQSGYLTLN LPEMWEVSGY NRVDPQWAIH YSLAYTSWSQ DATA SEQUENCE FQQLKATSTS GDTLFQKHEG FKDAYRIALG TTYYYDDNWT FRTGIAFDDS DATA SEQUENCE PVPAQNRSIS IPDQDRFWLS AGTTYAFNKD ASVDVGVSYM HGQSVKINEG DATA SEQUENCE PYQFESEGKA WLFGTNFNYA FHHHHHH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.484 177.584 -0.166 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 1 A CB 0.000 19.030 19.000 0.049 0.000 0.831 2 G N 0.858 109.349 108.800 -0.515 0.000 2.651 2 G HA2 -0.235 3.725 3.960 0.000 0.000 0.315 2 G HA3 -0.235 3.725 3.960 0.000 0.000 0.315 2 G C 0.401 175.197 174.900 -0.173 0.000 1.258 2 G CA 1.475 46.168 45.100 -0.679 0.000 1.002 2 G HN 1.761 nan 8.290 nan 0.000 0.551 3 F N 1.056 121.074 119.950 0.113 0.000 2.837 3 F HA 0.677 5.204 4.527 0.000 0.000 0.298 3 F C 0.506 176.556 175.800 0.417 0.000 1.161 3 F CA -0.073 58.052 58.000 0.208 0.000 1.353 3 F CB -0.104 38.976 39.000 0.132 0.000 0.951 3 F HN 0.612 nan 8.300 nan 0.000 0.508 4 Q N 2.240 122.290 119.800 0.418 0.000 2.214 4 Q HA 0.729 5.070 4.340 0.000 0.000 0.251 4 Q C -1.414 174.645 176.000 0.098 0.000 0.936 4 Q CA -0.914 55.071 55.803 0.303 0.000 0.894 4 Q CB 1.738 30.662 28.738 0.309 0.000 1.252 4 Q HN 0.561 nan 8.270 nan 0.000 0.448 5 L N 0.526 121.710 121.223 -0.065 0.000 2.472 5 L HA 0.483 4.823 4.340 0.000 0.000 0.260 5 L C -0.870 175.913 176.870 -0.146 0.000 0.963 5 L CA -0.683 54.131 54.840 -0.044 0.000 0.829 5 L CB 1.815 43.872 42.059 -0.003 0.000 1.348 5 L HN 0.743 nan 8.230 nan 0.000 0.408 6 N N -0.230 118.356 118.700 -0.191 0.000 2.644 6 N HA 0.210 4.950 4.740 0.000 0.000 0.313 6 N C -1.146 173.899 175.510 -0.775 0.000 1.863 6 N CA -0.681 52.160 53.050 -0.348 0.000 0.918 6 N CB 0.754 39.009 38.487 -0.386 0.000 1.320 6 N HN 0.668 nan 8.380 nan 0.000 0.490 7 E N 1.469 121.452 120.200 -0.363 0.000 2.490 7 E HA 0.081 4.431 4.350 0.000 0.000 0.232 7 E C -0.137 176.417 176.600 -0.077 0.000 1.091 7 E CA -0.697 55.562 56.400 -0.235 0.000 1.050 7 E CB -0.386 29.312 29.700 -0.004 0.000 1.342 7 E HN 0.623 nan 8.360 nan 0.000 0.454 8 F N -0.282 119.706 119.950 0.064 0.000 2.746 8 F HA 0.269 4.796 4.527 0.000 0.000 0.297 8 F C 0.577 176.522 175.800 0.242 0.000 1.113 8 F CA -0.605 57.489 58.000 0.158 0.000 1.367 8 F CB 0.361 39.450 39.000 0.148 0.000 1.111 8 F HN 0.060 nan 8.300 nan 0.000 0.590 9 S N -1.113 114.363 115.700 -0.373 0.000 2.537 9 S HA 0.412 4.883 4.470 0.000 0.000 0.270 9 S C 0.166 174.628 174.600 -0.229 0.000 1.142 9 S CA -0.267 57.820 58.200 -0.188 0.000 0.870 9 S CB 1.437 64.532 63.200 -0.175 0.000 1.112 9 S HN 0.015 nan 8.310 nan 0.000 0.466 10 S N 1.576 117.175 115.700 -0.168 0.000 2.453 10 S HA -0.055 4.416 4.470 0.000 0.000 0.231 10 S C 2.013 176.462 174.600 -0.251 0.000 1.005 10 S CA 1.218 59.296 58.200 -0.204 0.000 0.949 10 S CB -0.442 62.643 63.200 -0.192 0.000 0.774 10 S HN 0.942 nan 8.310 nan 0.000 0.510 11 S N 1.631 117.184 115.700 -0.245 0.000 2.395 11 S HA 0.032 4.502 4.470 0.000 0.000 0.225 11 S C 2.129 176.515 174.600 -0.357 0.000 1.027 11 S CA 0.867 58.920 58.200 -0.245 0.000 0.965 11 S CB -1.056 62.029 63.200 -0.192 0.000 0.812 11 S HN 0.481 nan 8.310 nan 0.000 0.482 12 G N 1.937 110.434 108.800 -0.505 0.000 2.422 12 G HA2 -0.107 3.854 3.960 0.000 0.000 0.218 12 G HA3 -0.107 3.854 3.960 0.000 0.000 0.218 12 G C 1.351 175.351 174.900 -1.500 0.000 1.146 12 G CA 0.946 45.500 45.100 -0.911 0.000 0.769 12 G HN 0.432 nan 8.290 nan 0.000 0.547 13 L N 1.536 122.119 121.223 -1.066 0.000 2.017 13 L HA 0.113 4.454 4.340 0.000 0.000 0.208 13 L C 2.788 179.474 176.870 -0.308 0.000 1.073 13 L CA 2.316 56.795 54.840 -0.602 0.000 0.745 13 L CB -0.970 40.968 42.059 -0.202 0.000 0.894 13 L HN 0.160 nan 8.230 nan 0.000 0.432 14 G N -0.586 108.071 108.800 -0.240 0.000 2.498 14 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 14 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 14 G C 1.305 176.169 174.900 -0.060 0.000 1.119 14 G CA 0.660 45.702 45.100 -0.097 0.000 0.766 14 G HN 0.603 nan 8.290 nan 0.000 0.552 15 R N -1.123 119.293 120.500 -0.138 0.000 2.652 15 R HA 0.608 4.948 4.340 0.000 0.000 0.372 15 R C 0.945 177.215 176.300 -0.050 0.000 1.104 15 R CA 0.314 56.410 56.100 -0.006 0.000 1.072 15 R CB -0.212 30.160 30.300 0.120 0.000 1.367 15 R HN 0.333 nan 8.270 nan 0.000 0.577 16 A N 1.104 123.863 122.820 -0.102 0.000 2.748 16 A HA -0.287 4.033 4.320 0.000 0.000 0.297 16 A C -0.171 177.296 177.584 -0.195 0.000 1.508 16 A CA 1.142 53.121 52.037 -0.096 0.000 0.799 16 A CB -2.464 16.547 19.000 0.019 0.000 1.011 16 A HN 0.744 nan 8.150 nan 0.000 0.500 17 Y N -1.875 118.312 120.300 -0.188 0.000 3.001 17 Y HA -0.234 4.316 4.550 0.000 0.000 0.207 17 Y C 0.953 176.808 175.900 -0.074 0.000 1.231 17 Y CA 1.142 59.145 58.100 -0.161 0.000 1.024 17 Y CB -2.193 36.103 38.460 -0.272 0.000 1.267 17 Y HN 1.325 nan 8.280 nan 0.000 0.501 18 S N -1.206 114.554 115.700 0.100 0.000 2.475 18 S HA 0.758 5.228 4.470 0.000 0.000 0.298 18 S C 1.069 175.786 174.600 0.195 0.000 1.119 18 S CA -0.199 58.090 58.200 0.148 0.000 1.085 18 S CB 2.207 65.495 63.200 0.145 0.000 1.028 18 S HN 1.355 nan 8.310 nan 0.000 0.489 19 G N 1.380 110.246 108.800 0.111 0.000 2.454 19 G HA2 -0.275 3.685 3.960 0.000 0.000 0.225 19 G HA3 -0.275 3.685 3.960 0.000 0.000 0.225 19 G C -0.095 174.818 174.900 0.021 0.000 1.138 19 G CA -0.120 45.001 45.100 0.036 0.000 0.667 19 G HN 0.869 nan 8.290 nan 0.000 0.512 20 E N 1.543 121.787 120.200 0.072 0.000 3.587 20 E HA 0.179 4.529 4.350 0.000 0.000 0.235 20 E C 1.283 177.896 176.600 0.021 0.000 0.912 20 E CA 1.815 58.278 56.400 0.106 0.000 0.933 20 E CB -1.124 28.759 29.700 0.306 0.000 0.865 20 E HN 1.958 nan 8.360 nan 0.000 0.567 21 G N 1.107 109.889 108.800 -0.030 0.000 2.370 21 G HA2 -0.028 3.932 3.960 0.000 0.000 0.174 21 G HA3 -0.028 3.932 3.960 0.000 0.000 0.174 21 G C 0.544 175.414 174.900 -0.050 0.000 1.002 21 G CA 0.128 45.203 45.100 -0.042 0.000 0.730 21 G HN 0.757 nan 8.290 nan 0.000 0.497 22 A N -0.496 122.274 122.820 -0.084 0.000 2.701 22 A HA 0.722 5.042 4.320 0.000 0.000 0.241 22 A C 0.327 177.755 177.584 -0.260 0.000 1.231 22 A CA 0.237 52.201 52.037 -0.121 0.000 1.003 22 A CB 0.487 19.415 19.000 -0.121 0.000 1.281 22 A HN 0.479 nan 8.150 nan 0.000 0.600 23 I N -0.071 120.324 120.570 -0.292 0.000 2.474 23 I HA 0.591 4.761 4.170 0.000 0.000 0.294 23 I C 0.492 176.410 176.117 -0.331 0.000 1.005 23 I CA -0.562 60.427 61.300 -0.518 0.000 1.113 23 I CB 2.220 39.975 38.000 -0.408 0.000 1.289 23 I HN 0.075 nan 8.210 nan 0.000 0.436 24 A N 2.891 125.468 122.820 -0.405 0.000 2.585 24 A HA 0.280 4.601 4.320 0.000 0.000 0.281 24 A C 0.289 177.632 177.584 -0.403 0.000 0.945 24 A CA -0.319 51.533 52.037 -0.309 0.000 1.031 24 A CB -0.286 18.479 19.000 -0.392 0.000 1.221 24 A HN 0.670 nan 8.150 nan 0.000 0.496 25 D N 1.411 121.634 120.400 -0.294 0.000 2.378 25 D HA 0.088 4.728 4.640 0.000 0.000 0.227 25 D C -0.154 176.052 176.300 -0.156 0.000 1.012 25 D CA 1.408 55.272 54.000 -0.228 0.000 0.905 25 D CB 0.159 40.878 40.800 -0.135 0.000 0.895 25 D HN 0.819 nan 8.370 nan 0.000 0.532 26 D N -3.046 117.307 120.400 -0.077 0.000 2.663 26 D HA 0.425 5.066 4.640 0.000 0.000 0.233 26 D C 0.302 176.727 176.300 0.208 0.000 1.240 26 D CA -0.843 53.182 54.000 0.042 0.000 0.774 26 D CB 0.932 41.715 40.800 -0.028 0.000 1.443 26 D HN -0.188 nan 8.370 nan 0.000 0.441 27 A N 1.132 124.094 122.820 0.237 0.000 2.139 27 A HA 0.064 4.384 4.320 0.000 0.000 0.221 27 A C 2.043 179.518 177.584 -0.182 0.000 1.159 27 A CA 1.822 53.867 52.037 0.015 0.000 0.662 27 A CB -1.295 17.675 19.000 -0.049 0.000 0.796 27 A HN 0.724 nan 8.150 nan 0.000 0.463 28 G N 0.287 108.902 108.800 -0.307 0.000 2.450 28 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 28 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 28 G C 1.217 175.908 174.900 -0.349 0.000 1.130 28 G CA 1.162 45.788 45.100 -0.790 0.000 0.760 28 G HN 0.664 nan 8.290 nan 0.000 0.557 29 N N 0.391 119.028 118.700 -0.105 0.000 2.381 29 N HA -0.057 4.683 4.740 0.000 0.000 0.182 29 N C 2.248 177.658 175.510 -0.167 0.000 1.025 29 N CA 1.101 54.078 53.050 -0.122 0.000 0.888 29 N CB -0.178 38.301 38.487 -0.013 0.000 0.965 29 N HN 0.360 nan 8.380 nan 0.000 0.438 30 V N -1.215 118.614 119.914 -0.142 0.000 2.720 30 V HA -0.173 3.948 4.120 0.000 0.000 0.256 30 V C 2.162 178.191 176.094 -0.107 0.000 1.082 30 V CA 1.762 63.982 62.300 -0.134 0.000 1.101 30 V CB -1.044 30.648 31.823 -0.219 0.000 0.693 30 V HN 0.373 nan 8.190 nan 0.000 0.479 31 S N 0.743 116.379 115.700 -0.105 0.000 2.402 31 S HA -0.178 4.292 4.470 0.000 0.000 0.229 31 S C 2.107 176.546 174.600 -0.268 0.000 1.021 31 S CA 1.332 59.467 58.200 -0.109 0.000 0.974 31 S CB -0.453 62.747 63.200 -0.000 0.000 0.800 31 S HN 0.568 nan 8.310 nan 0.000 0.484 32 R N 2.176 122.421 120.500 -0.425 0.000 2.062 32 R HA 0.281 4.621 4.340 0.000 0.000 0.226 32 R C 0.079 176.249 176.300 -0.217 0.000 1.125 32 R CA 1.174 57.021 56.100 -0.422 0.000 0.966 32 R CB -0.279 29.692 30.300 -0.548 0.000 0.861 32 R HN 0.526 nan 8.270 nan 0.000 0.433 33 N N -0.834 117.773 118.700 -0.155 0.000 2.461 33 N HA 0.251 4.991 4.740 0.000 0.000 0.284 33 N C -2.470 173.015 175.510 -0.043 0.000 1.049 33 N CA -2.356 50.648 53.050 -0.077 0.000 0.889 33 N CB 2.116 40.571 38.487 -0.054 0.000 1.365 33 N HN -0.194 nan 8.380 nan 0.000 0.499 34 P HA -0.026 nan 4.420 nan 0.000 0.218 34 P C 0.804 178.126 177.300 0.036 0.000 1.149 34 P CA 0.991 64.109 63.100 0.029 0.000 0.817 34 P CB 0.247 31.997 31.700 0.083 0.000 0.785 35 A N -0.473 122.365 122.820 0.030 0.000 2.070 35 A HA -0.135 4.185 4.320 0.000 0.000 0.220 35 A C 2.064 179.662 177.584 0.023 0.000 1.159 35 A CA 1.143 53.192 52.037 0.019 0.000 0.656 35 A CB -1.655 17.324 19.000 -0.035 0.000 0.800 35 A HN 0.153 nan 8.150 nan 0.000 0.453 36 L N -0.527 120.712 121.223 0.026 0.000 2.265 36 L HA -0.148 4.192 4.340 0.000 0.000 0.215 36 L C 2.212 179.179 176.870 0.161 0.000 1.117 36 L CA 0.579 55.469 54.840 0.083 0.000 0.782 36 L CB -0.539 41.572 42.059 0.086 0.000 0.914 36 L HN 0.386 nan 8.230 nan 0.000 0.441 37 I N 0.323 120.910 120.570 0.029 0.000 2.185 37 I HA -0.327 3.843 4.170 0.000 0.000 0.246 37 I C 2.129 178.300 176.117 0.091 0.000 1.088 37 I CA 2.045 63.314 61.300 -0.051 0.000 1.347 37 I CB -0.563 37.404 38.000 -0.056 0.000 1.041 37 I HN 0.432 nan 8.210 nan 0.000 0.415 38 T N -2.145 112.457 114.554 0.079 0.000 3.658 38 T HA 0.027 4.377 4.350 0.000 0.000 0.250 38 T C 0.820 175.565 174.700 0.075 0.000 1.060 38 T CA 0.167 62.304 62.100 0.062 0.000 0.962 38 T CB -0.079 68.802 68.868 0.021 0.000 1.075 38 T HN 0.185 nan 8.240 nan 0.000 0.610 39 M N 0.062 119.769 119.600 0.179 0.000 2.300 39 M HA 0.502 4.982 4.480 0.000 0.000 0.313 39 M C -1.182 175.025 176.300 -0.154 0.000 0.988 39 M CA -0.633 54.669 55.300 0.003 0.000 1.012 39 M CB 0.600 33.155 32.600 -0.075 0.000 1.586 39 M HN 0.198 nan 8.290 nan 0.000 0.562 40 F N -0.189 119.687 119.950 -0.124 0.000 2.450 40 F HA 0.383 4.910 4.527 0.000 0.000 0.332 40 F C 0.937 176.646 175.800 -0.152 0.000 1.093 40 F CA -0.914 57.001 58.000 -0.143 0.000 1.003 40 F CB 0.966 39.868 39.000 -0.163 0.000 1.151 40 F HN -0.059 nan 8.300 nan 0.000 0.474 41 D N 0.138 120.511 120.400 -0.044 0.000 2.259 41 D HA 0.035 4.675 4.640 0.000 0.000 0.216 41 D C 0.819 177.015 176.300 -0.173 0.000 0.961 41 D CA 0.900 54.799 54.000 -0.168 0.000 0.878 41 D CB 0.311 40.972 40.800 -0.231 0.000 1.009 41 D HN 0.369 nan 8.370 nan 0.000 0.490 42 R N 0.184 120.647 120.500 -0.062 0.000 2.930 42 R HA 0.562 4.902 4.340 0.000 0.000 0.257 42 R C -3.078 173.231 176.300 0.015 0.000 1.107 42 R CA -2.008 54.086 56.100 -0.011 0.000 0.999 42 R CB -0.539 29.766 30.300 0.008 0.000 1.209 42 R HN -0.302 nan 8.270 nan 0.000 0.486 43 P HA 0.081 nan 4.420 nan 0.000 0.261 43 P C -0.933 176.521 177.300 0.256 0.000 1.183 43 P CA 0.652 63.778 63.100 0.043 0.000 0.761 43 P CB 0.503 32.314 31.700 0.186 0.000 0.785 44 T N 4.053 118.616 114.554 0.014 0.000 2.861 44 T HA 0.569 4.919 4.350 0.000 0.000 0.287 44 T C -1.041 173.858 174.700 0.331 0.000 1.003 44 T CA -0.241 61.965 62.100 0.176 0.000 0.977 44 T CB 0.690 69.654 68.868 0.159 0.000 0.996 44 T HN 0.116 nan 8.240 nan 0.000 0.448 45 F N 1.653 121.807 119.950 0.340 0.000 2.546 45 F HA 0.769 5.296 4.527 0.000 0.000 0.320 45 F C -0.362 175.619 175.800 0.301 0.000 1.076 45 F CA -0.475 57.789 58.000 0.439 0.000 0.928 45 F CB 1.999 41.340 39.000 0.568 0.000 1.189 45 F HN 0.519 nan 8.300 nan 0.000 0.465 46 S N 3.231 118.571 115.700 -0.601 0.000 2.533 46 S HA 0.902 5.372 4.470 0.000 0.000 0.271 46 S C -1.699 172.585 174.600 -0.527 0.000 1.143 46 S CA -0.029 57.960 58.200 -0.352 0.000 0.891 46 S CB 1.242 64.408 63.200 -0.056 0.000 1.105 46 S HN 1.409 nan 8.310 nan 0.000 0.468 47 A N 2.141 124.833 122.820 -0.213 0.000 2.577 47 A HA 0.944 5.264 4.320 0.000 0.000 0.297 47 A C -0.059 177.612 177.584 0.146 0.000 1.060 47 A CA -0.014 51.988 52.037 -0.058 0.000 0.697 47 A CB 0.859 19.804 19.000 -0.091 0.000 1.281 47 A HN 1.855 nan 8.150 nan 0.000 0.402 48 G N -0.853 108.042 108.800 0.158 0.000 2.335 48 G HA2 0.881 4.841 3.960 0.000 0.000 0.291 48 G HA3 0.881 4.841 3.960 0.000 0.000 0.291 48 G C -0.780 174.202 174.900 0.136 0.000 1.261 48 G CA 0.452 45.664 45.100 0.188 0.000 0.871 48 G HN 2.448 nan 8.290 nan 0.000 0.491 49 A N -1.712 121.147 122.820 0.064 0.000 2.610 49 A HA 0.829 5.149 4.320 0.000 0.000 0.291 49 A C -1.621 175.855 177.584 -0.180 0.000 1.086 49 A CA -0.384 51.648 52.037 -0.008 0.000 0.677 49 A CB 1.634 20.685 19.000 0.084 0.000 1.278 49 A HN 1.722 nan 8.150 nan 0.000 0.414 50 V N 1.258 121.063 119.914 -0.182 0.000 2.444 50 V HA 0.359 4.479 4.120 0.000 0.000 0.294 50 V C -1.079 174.839 176.094 -0.293 0.000 1.022 50 V CA -0.390 61.784 62.300 -0.211 0.000 0.850 50 V CB 1.282 33.061 31.823 -0.073 0.000 0.992 50 V HN 0.824 nan 8.190 nan 0.000 0.426 51 Y N 6.461 126.447 120.300 -0.523 0.000 2.452 51 Y HA 0.571 5.121 4.550 0.000 0.000 0.348 51 Y C -0.116 175.721 175.900 -0.104 0.000 0.985 51 Y CA -0.717 57.072 58.100 -0.517 0.000 1.214 51 Y CB 0.535 38.734 38.460 -0.436 0.000 1.136 51 Y HN 0.533 nan 8.280 nan 0.000 0.523 52 I N 6.344 126.694 120.570 -0.367 0.000 2.353 52 I HA 0.196 4.366 4.170 0.000 0.000 0.293 52 I C -0.634 175.195 176.117 -0.480 0.000 0.992 52 I CA -0.521 60.596 61.300 -0.306 0.000 1.268 52 I CB 1.303 39.207 38.000 -0.159 0.000 1.387 52 I HN 0.537 nan 8.210 nan 0.000 0.478 53 D N 8.820 129.025 120.400 -0.325 0.000 2.440 53 D HA 0.423 5.063 4.640 0.000 0.000 0.252 53 D C -2.717 173.548 176.300 -0.058 0.000 1.180 53 D CA -1.841 52.020 54.000 -0.231 0.000 0.894 53 D CB 1.966 42.684 40.800 -0.136 0.000 1.111 53 D HN 0.102 nan 8.370 nan 0.000 0.544 54 P HA 0.348 nan 4.420 nan 0.000 0.285 54 P C -1.014 176.278 177.300 -0.013 0.000 1.269 54 P CA -0.563 62.505 63.100 -0.054 0.000 0.844 54 P CB 1.082 32.729 31.700 -0.088 0.000 1.094 55 D N 1.152 121.551 120.400 -0.002 0.000 2.443 55 D HA 0.264 4.904 4.640 0.000 0.000 0.281 55 D C -1.421 174.870 176.300 -0.015 0.000 1.210 55 D CA -0.166 53.843 54.000 0.015 0.000 0.875 55 D CB 0.057 40.906 40.800 0.082 0.000 1.125 55 D HN -0.131 nan 8.370 nan 0.000 0.503 56 V N 2.849 122.731 119.914 -0.053 0.000 2.435 56 V HA 0.566 4.686 4.120 0.000 0.000 0.290 56 V C 0.055 176.106 176.094 -0.071 0.000 1.030 56 V CA -0.749 61.512 62.300 -0.065 0.000 0.881 56 V CB 1.624 33.390 31.823 -0.096 0.000 0.983 56 V HN 0.352 nan 8.190 nan 0.000 0.445 57 N N 3.869 122.548 118.700 -0.035 0.000 2.225 57 N HA 0.663 5.404 4.740 0.000 0.000 0.298 57 N C -1.352 174.171 175.510 0.022 0.000 1.076 57 N CA -0.773 52.265 53.050 -0.020 0.000 0.792 57 N CB 2.132 40.625 38.487 0.010 0.000 1.498 57 N HN 0.410 nan 8.380 nan 0.000 0.474 58 I N 1.032 121.635 120.570 0.054 0.000 2.607 58 I HA 0.560 4.730 4.170 0.000 0.000 0.305 58 I C 0.146 176.384 176.117 0.201 0.000 0.995 58 I CA -0.561 60.831 61.300 0.153 0.000 1.148 58 I CB 1.349 39.496 38.000 0.245 0.000 1.323 58 I HN 0.697 nan 8.210 nan 0.000 0.461 59 S N 2.116 117.962 115.700 0.244 0.000 2.556 59 S HA 0.984 5.454 4.470 0.000 0.000 0.271 59 S C -0.491 174.248 174.600 0.232 0.000 1.135 59 S CA -0.298 58.028 58.200 0.210 0.000 0.858 59 S CB 2.660 65.944 63.200 0.140 0.000 1.114 59 S HN 1.335 nan 8.310 nan 0.000 0.468 60 G N 0.120 109.015 108.800 0.158 0.000 2.356 60 G HA2 0.458 4.418 3.960 0.000 0.000 0.288 60 G HA3 0.458 4.418 3.960 0.000 0.000 0.288 60 G C -1.455 173.465 174.900 0.033 0.000 1.302 60 G CA -0.273 44.877 45.100 0.083 0.000 0.887 60 G HN 1.113 nan 8.290 nan 0.000 0.521 61 T N 0.128 114.666 114.554 -0.027 0.000 3.071 61 T HA 0.635 4.985 4.350 0.000 0.000 0.311 61 T C 0.118 174.788 174.700 -0.050 0.000 1.042 61 T CA 0.272 62.356 62.100 -0.027 0.000 1.028 61 T CB 1.531 70.394 68.868 -0.008 0.000 1.068 61 T HN 1.136 nan 8.240 nan 0.000 0.451 62 S N 2.539 118.221 115.700 -0.030 0.000 2.608 62 S HA 0.275 4.745 4.470 0.000 0.000 0.261 62 S C -1.494 173.101 174.600 -0.009 0.000 1.314 62 S CA -1.105 57.117 58.200 0.037 0.000 0.992 62 S CB 0.451 63.713 63.200 0.103 0.000 0.935 62 S HN 0.393 nan 8.310 nan 0.000 0.564 63 P HA 0.012 nan 4.420 nan 0.000 0.225 63 P C 1.206 178.484 177.300 -0.036 0.000 1.156 63 P CA 0.850 63.913 63.100 -0.061 0.000 0.787 63 P CB -0.056 31.577 31.700 -0.111 0.000 0.802 64 S N -1.677 114.013 115.700 -0.017 0.000 2.607 64 S HA 0.172 4.643 4.470 0.000 0.000 0.224 64 S C 1.764 176.360 174.600 -0.007 0.000 0.969 64 S CA 0.707 58.902 58.200 -0.008 0.000 0.927 64 S CB -1.327 61.877 63.200 0.008 0.000 0.772 64 S HN 0.270 nan 8.310 nan 0.000 0.533 65 G N 1.222 110.016 108.800 -0.009 0.000 2.225 65 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 65 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 65 G C 0.239 175.135 174.900 -0.007 0.000 0.988 65 G CA 0.034 45.130 45.100 -0.007 0.000 0.625 65 G HN 0.610 nan 8.290 nan 0.000 0.527 66 R N 0.915 121.409 120.500 -0.010 0.000 2.594 66 R HA 0.470 4.810 4.340 0.000 0.000 0.272 66 R C 0.792 177.073 176.300 -0.030 0.000 1.074 66 R CA 0.448 56.536 56.100 -0.020 0.000 1.105 66 R CB 0.823 31.104 30.300 -0.033 0.000 1.008 66 R HN 0.247 nan 8.270 nan 0.000 0.472 67 S N 1.847 117.538 115.700 -0.015 0.000 2.533 67 S HA 0.051 4.521 4.470 0.000 0.000 0.282 67 S C 0.905 175.497 174.600 -0.014 0.000 1.304 67 S CA -0.384 57.822 58.200 0.011 0.000 1.063 67 S CB 0.310 63.539 63.200 0.049 0.000 0.881 67 S HN 0.505 nan 8.310 nan 0.000 0.493 68 L N 3.869 125.112 121.223 0.032 0.000 2.700 68 L HA 0.297 4.637 4.340 0.000 0.000 0.234 68 L C 1.043 178.168 176.870 0.424 0.000 1.156 68 L CA -0.134 54.759 54.840 0.090 0.000 0.946 68 L CB -0.087 41.979 42.059 0.012 0.000 1.216 68 L HN 0.618 nan 8.230 nan 0.000 0.493 69 K N 2.124 122.701 120.400 0.295 0.000 2.447 69 K HA 0.349 4.669 4.320 0.000 0.000 0.281 69 K C -0.389 176.417 176.600 0.344 0.000 1.031 69 K CA 0.066 56.518 56.287 0.276 0.000 1.019 69 K CB 0.654 33.253 32.500 0.166 0.000 0.918 69 K HN 0.101 nan 8.250 nan 0.000 0.476 70 A N 4.903 127.870 122.820 0.246 0.000 2.446 70 A HA 0.181 4.501 4.320 0.000 0.000 0.282 70 A C -1.290 176.281 177.584 -0.022 0.000 1.102 70 A CA -0.863 51.228 52.037 0.091 0.000 0.737 70 A CB 0.884 19.882 19.000 -0.003 0.000 1.212 70 A HN 0.862 nan 8.150 nan 0.000 0.434 71 D N 2.730 123.108 120.400 -0.036 0.000 2.225 71 D HA 0.177 4.817 4.640 0.000 0.000 0.248 71 D C 0.110 176.346 176.300 -0.106 0.000 1.096 71 D CA -0.023 53.947 54.000 -0.050 0.000 0.863 71 D CB 0.512 41.306 40.800 -0.011 0.000 1.156 71 D HN 0.799 nan 8.370 nan 0.000 0.450 72 N N 3.386 122.023 118.700 -0.104 0.000 2.681 72 N HA -0.198 4.543 4.740 0.000 0.000 0.259 72 N C 1.035 176.424 175.510 -0.200 0.000 1.066 72 N CA 0.334 53.315 53.050 -0.116 0.000 0.717 72 N CB -0.859 37.585 38.487 -0.072 0.000 0.885 72 N HN 0.587 nan 8.380 nan 0.000 0.547 73 I N -2.381 118.011 120.570 -0.298 0.000 3.578 73 I HA 0.306 4.476 4.170 0.000 0.000 0.295 73 I C 0.676 176.601 176.117 -0.320 0.000 1.280 73 I CA 0.247 61.265 61.300 -0.470 0.000 1.347 73 I CB 0.435 37.917 38.000 -0.864 0.000 1.051 73 I HN 0.248 nan 8.210 nan 0.000 0.460 74 A N 2.782 125.481 122.820 -0.203 0.000 2.273 74 A HA 0.727 5.047 4.320 0.000 0.000 0.320 74 A C -2.582 174.942 177.584 -0.098 0.000 1.358 74 A CA -1.474 50.480 52.037 -0.138 0.000 0.910 74 A CB -0.101 18.831 19.000 -0.113 0.000 1.159 74 A HN 0.075 nan 8.150 nan 0.000 0.526 75 P HA 0.273 nan 4.420 nan 0.000 0.272 75 P C 0.505 177.789 177.300 -0.027 0.000 1.240 75 P CA -0.096 62.980 63.100 -0.040 0.000 0.791 75 P CB 0.563 32.247 31.700 -0.026 0.000 0.978 76 T N -1.643 112.913 114.554 0.003 0.000 2.868 76 T HA 0.633 4.983 4.350 0.000 0.000 0.292 76 T C -0.152 174.590 174.700 0.071 0.000 1.028 76 T CA -0.557 61.528 62.100 -0.025 0.000 1.059 76 T CB 0.518 69.384 68.868 -0.003 0.000 0.991 76 T HN 0.497 nan 8.240 nan 0.000 0.531 77 A N 0.961 123.817 122.820 0.060 0.000 2.556 77 A HA 0.650 4.970 4.320 0.000 0.000 0.294 77 A C -1.956 175.823 177.584 0.325 0.000 1.091 77 A CA -1.110 51.040 52.037 0.188 0.000 0.704 77 A CB 1.186 20.238 19.000 0.088 0.000 1.300 77 A HN 0.838 nan 8.150 nan 0.000 0.406 78 W N 1.270 122.648 121.300 0.130 0.000 2.424 78 W HA 0.547 5.207 4.660 0.000 0.000 0.318 78 W C -0.881 175.705 176.519 0.113 0.000 1.016 78 W CA -0.408 57.040 57.345 0.171 0.000 1.268 78 W CB 2.078 31.647 29.460 0.183 0.000 1.297 78 W HN 0.417 nan 8.180 nan 0.000 0.428 79 V N 7.574 127.587 119.914 0.166 0.000 2.294 79 V HA 0.329 4.449 4.120 0.000 0.000 0.272 79 V C -1.597 174.571 176.094 0.123 0.000 1.027 79 V CA -1.849 60.527 62.300 0.127 0.000 0.823 79 V CB 0.611 32.473 31.823 0.065 0.000 1.030 79 V HN 0.263 nan 8.190 nan 0.000 0.457 80 P HA 0.392 nan 4.420 nan 0.000 0.277 80 P C -1.160 176.208 177.300 0.113 0.000 1.271 80 P CA -0.512 62.683 63.100 0.159 0.000 0.795 80 P CB 1.298 33.109 31.700 0.185 0.000 1.101 81 N N -0.820 117.942 118.700 0.104 0.000 2.446 81 N HA 0.580 5.321 4.740 0.000 0.000 0.272 81 N C -1.437 174.069 175.510 -0.007 0.000 1.127 81 N CA -0.751 52.334 53.050 0.059 0.000 0.896 81 N CB 1.639 40.259 38.487 0.222 0.000 1.658 81 N HN 0.393 nan 8.380 nan 0.000 0.483 82 M N 1.402 120.865 119.600 -0.227 0.000 2.324 82 M HA 0.462 4.942 4.480 0.000 0.000 0.288 82 M C -2.051 173.990 176.300 -0.431 0.000 1.097 82 M CA -0.305 54.880 55.300 -0.192 0.000 0.928 82 M CB 1.556 34.153 32.600 -0.005 0.000 1.648 82 M HN 0.934 nan 8.290 nan 0.000 0.460 83 H N 2.943 121.956 119.070 -0.095 0.000 2.851 83 H HA 0.695 5.251 4.556 0.000 0.000 0.372 83 H C -1.969 173.431 175.328 0.120 0.000 1.158 83 H CA -0.448 55.605 56.048 0.007 0.000 1.159 83 H CB 2.120 31.864 29.762 -0.030 0.000 1.757 83 H HN 0.567 nan 8.280 nan 0.000 0.546 84 F N 2.291 122.312 119.950 0.118 0.000 2.607 84 F HA 0.548 5.075 4.527 0.000 0.000 0.322 84 F C -1.848 173.871 175.800 -0.135 0.000 1.176 84 F CA -0.676 57.381 58.000 0.096 0.000 0.977 84 F CB 1.177 40.297 39.000 0.201 0.000 1.242 84 F HN 0.354 nan 8.300 nan 0.000 0.465 85 V N 4.731 124.114 119.914 -0.884 0.000 2.555 85 V HA 0.897 5.018 4.120 0.000 0.000 0.302 85 V C -0.529 174.836 176.094 -1.216 0.000 1.038 85 V CA -0.651 61.069 62.300 -0.967 0.000 0.887 85 V CB 1.550 32.751 31.823 -1.037 0.000 0.991 85 V HN 0.980 nan 8.190 nan 0.000 0.434 86 A N 6.200 128.339 122.820 -1.136 0.000 2.457 86 A HA 0.846 5.167 4.320 0.000 0.000 0.283 86 A C -3.026 174.249 177.584 -0.514 0.000 1.166 86 A CA -1.576 49.915 52.037 -0.909 0.000 0.740 86 A CB 1.414 19.695 19.000 -1.199 0.000 1.181 86 A HN 0.607 nan 8.150 nan 0.000 0.446 87 P HA 0.415 nan 4.420 nan 0.000 0.275 87 P C 0.399 177.668 177.300 -0.051 0.000 1.228 87 P CA -0.220 62.811 63.100 -0.115 0.000 0.786 87 P CB 0.957 32.618 31.700 -0.066 0.000 0.927 88 I N 0.282 120.850 120.570 -0.003 0.000 3.136 88 I HA 0.145 4.316 4.170 0.000 0.000 0.262 88 I C 1.159 177.211 176.117 -0.107 0.000 1.132 88 I CA 0.508 61.828 61.300 0.034 0.000 1.450 88 I CB 0.133 38.214 38.000 0.135 0.000 1.315 88 I HN 0.408 nan 8.210 nan 0.000 0.460 89 N N -0.020 118.604 118.700 -0.125 0.000 2.761 89 N HA 0.111 4.851 4.740 0.000 0.000 0.283 89 N C -0.829 174.546 175.510 -0.225 0.000 1.377 89 N CA -0.462 52.402 53.050 -0.309 0.000 0.791 89 N CB 1.899 40.383 38.487 -0.004 0.000 1.540 89 N HN -0.159 nan 8.380 nan 0.000 0.539 90 D N 0.440 120.753 120.400 -0.145 0.000 2.352 90 D HA 0.036 4.677 4.640 0.000 0.000 0.232 90 D C 0.365 176.694 176.300 0.048 0.000 1.055 90 D CA 0.818 54.825 54.000 0.012 0.000 0.891 90 D CB 0.335 41.209 40.800 0.123 0.000 0.897 90 D HN 0.385 nan 8.370 nan 0.000 0.529 91 Q N -1.145 118.707 119.800 0.086 0.000 2.254 91 Q HA 0.180 4.520 4.340 0.000 0.000 0.259 91 Q C -0.203 175.685 176.000 -0.187 0.000 0.815 91 Q CA 0.311 56.160 55.803 0.077 0.000 0.961 91 Q CB 1.432 30.337 28.738 0.279 0.000 1.140 91 Q HN 0.166 nan 8.270 nan 0.000 0.502 92 F N -0.576 119.424 119.950 0.084 0.000 2.613 92 F HA 0.710 5.237 4.527 0.000 0.000 0.310 92 F C 0.297 176.127 175.800 0.051 0.000 1.085 92 F CA -0.882 57.168 58.000 0.084 0.000 0.945 92 F CB 2.495 41.515 39.000 0.034 0.000 1.298 92 F HN -0.099 nan 8.300 nan 0.000 0.455 93 G N 0.827 109.778 108.800 0.253 0.000 2.632 93 G HA2 0.512 4.472 3.960 0.000 0.000 0.292 93 G HA3 0.512 4.472 3.960 0.000 0.000 0.292 93 G C -2.410 172.605 174.900 0.192 0.000 1.465 93 G CA -0.920 44.258 45.100 0.131 0.000 0.824 93 G HN 0.769 nan 8.290 nan 0.000 0.509 94 W N 0.363 121.678 121.300 0.025 0.000 2.882 94 W HA 0.830 5.490 4.660 0.000 0.000 0.345 94 W C -0.527 175.977 176.519 -0.025 0.000 1.125 94 W CA -1.438 55.924 57.345 0.029 0.000 1.167 94 W CB 1.788 31.287 29.460 0.065 0.000 1.431 94 W HN 1.146 nan 8.180 nan 0.000 0.543 95 G N 0.375 109.345 108.800 0.284 0.000 2.682 95 G HA2 0.705 4.666 3.960 0.000 0.000 0.300 95 G HA3 0.705 4.666 3.960 0.000 0.000 0.300 95 G C -2.008 173.122 174.900 0.383 0.000 1.391 95 G CA -0.635 44.524 45.100 0.098 0.000 0.990 95 G HN 0.828 nan 8.290 nan 0.000 0.501 96 A N 0.577 123.647 122.820 0.417 0.000 2.386 96 A HA 1.004 5.325 4.320 0.000 0.000 0.308 96 A C 0.017 177.748 177.584 0.245 0.000 1.128 96 A CA -0.092 52.176 52.037 0.385 0.000 0.789 96 A CB 1.912 21.217 19.000 0.508 0.000 1.325 96 A HN 2.316 nan 8.150 nan 0.000 0.437 97 S N -0.529 115.261 115.700 0.149 0.000 2.586 97 S HA 0.591 5.062 4.470 0.000 0.000 0.277 97 S C -1.396 173.190 174.600 -0.022 0.000 1.131 97 S CA -0.604 57.597 58.200 0.002 0.000 0.848 97 S CB 0.249 63.407 63.200 -0.071 0.000 1.091 97 S HN 0.817 nan 8.310 nan 0.000 0.453 98 I N 2.716 123.226 120.570 -0.100 0.000 2.411 98 I HA 0.558 4.728 4.170 0.000 0.000 0.284 98 I C 0.311 176.382 176.117 -0.077 0.000 1.012 98 I CA -0.336 60.944 61.300 -0.034 0.000 1.119 98 I CB 1.656 39.667 38.000 0.019 0.000 1.261 98 I HN 1.007 nan 8.210 nan 0.000 0.448 99 T N 0.968 115.503 114.554 -0.032 0.000 2.645 99 T HA 0.628 4.978 4.350 0.000 0.000 0.273 99 T C -0.475 174.234 174.700 0.014 0.000 0.960 99 T CA -0.979 61.127 62.100 0.010 0.000 1.051 99 T CB 2.012 70.913 68.868 0.056 0.000 1.366 99 T HN 0.344 nan 8.240 nan 0.000 0.536 100 S N -0.487 115.223 115.700 0.016 0.000 2.668 100 S HA 0.427 4.897 4.470 0.000 0.000 0.277 100 S C -0.408 174.146 174.600 -0.076 0.000 1.170 100 S CA -0.778 57.414 58.200 -0.013 0.000 0.994 100 S CB 0.846 64.057 63.200 0.018 0.000 1.051 100 S HN 0.649 nan 8.310 nan 0.000 0.484 101 N N 2.518 121.113 118.700 -0.176 0.000 2.294 101 N HA 0.190 4.930 4.740 0.000 0.000 0.186 101 N C -1.100 174.002 175.510 -0.679 0.000 1.107 101 N CA 0.516 53.296 53.050 -0.449 0.000 0.884 101 N CB 0.602 38.720 38.487 -0.616 0.000 1.030 101 N HN 0.630 nan 8.380 nan 0.000 0.482 102 Y N -0.508 119.814 120.300 0.037 0.000 2.470 102 Y HA 0.598 5.148 4.550 0.000 0.000 0.341 102 Y C 0.394 176.361 175.900 0.113 0.000 1.021 102 Y CA -1.018 57.166 58.100 0.140 0.000 1.025 102 Y CB 2.580 41.159 38.460 0.198 0.000 1.266 102 Y HN -0.137 nan 8.280 nan 0.000 0.448 103 G N 1.812 110.812 108.800 0.333 0.000 2.547 103 G HA2 0.610 4.571 3.960 0.000 0.000 0.291 103 G HA3 0.610 4.571 3.960 0.000 0.000 0.291 103 G C -2.653 172.343 174.900 0.160 0.000 1.471 103 G CA -0.722 44.472 45.100 0.157 0.000 0.798 103 G HN 0.662 nan 8.290 nan 0.000 0.504 104 L N -0.396 120.858 121.223 0.052 0.000 2.731 104 L HA 0.851 5.191 4.340 0.000 0.000 0.256 104 L C -1.282 175.578 176.870 -0.016 0.000 0.947 104 L CA 0.123 54.986 54.840 0.039 0.000 0.914 104 L CB 1.954 44.037 42.059 0.040 0.000 1.470 104 L HN 1.968 nan 8.230 nan 0.000 0.421 105 A N 2.260 125.070 122.820 -0.017 0.000 2.604 105 A HA 0.721 5.041 4.320 0.000 0.000 0.285 105 A C -0.980 176.572 177.584 -0.054 0.000 1.095 105 A CA -0.196 51.820 52.037 -0.035 0.000 0.842 105 A CB 1.037 20.021 19.000 -0.027 0.000 1.385 105 A HN 0.576 nan 8.150 nan 0.000 0.404 106 T N 1.739 116.263 114.554 -0.051 0.000 2.829 106 T HA 0.688 5.039 4.350 0.000 0.000 0.280 106 T C -0.780 173.865 174.700 -0.091 0.000 0.999 106 T CA -0.480 61.561 62.100 -0.098 0.000 0.983 106 T CB 1.760 70.614 68.868 -0.025 0.000 0.968 106 T HN 0.678 nan 8.240 nan 0.000 0.446 107 E N 2.870 122.926 120.200 -0.241 0.000 2.278 107 E HA 0.413 4.763 4.350 0.000 0.000 0.272 107 E C -1.847 174.556 176.600 -0.329 0.000 0.890 107 E CA -0.551 55.765 56.400 -0.139 0.000 0.770 107 E CB 1.266 30.915 29.700 -0.086 0.000 1.212 107 E HN 0.421 nan 8.360 nan 0.000 0.415 108 F N 1.482 121.354 119.950 -0.129 0.000 2.556 108 F HA 0.424 4.951 4.527 0.000 0.000 0.327 108 F C 1.157 176.873 175.800 -0.141 0.000 1.059 108 F CA -0.882 56.977 58.000 -0.235 0.000 0.953 108 F CB 0.988 39.735 39.000 -0.422 0.000 1.227 108 F HN 0.281 nan 8.300 nan 0.000 0.478 109 N N 1.189 119.925 118.700 0.060 0.000 2.416 109 N HA -0.021 4.720 4.740 0.000 0.000 0.246 109 N C 0.487 175.958 175.510 -0.065 0.000 1.260 109 N CA 0.216 53.266 53.050 0.000 0.000 0.897 109 N CB 0.589 39.092 38.487 0.027 0.000 1.110 109 N HN 0.619 nan 8.380 nan 0.000 0.439 110 D N -1.631 118.603 120.400 -0.276 0.000 2.363 110 D HA -0.085 4.555 4.640 0.000 0.000 0.226 110 D C 0.994 177.046 176.300 -0.414 0.000 1.020 110 D CA 0.557 54.123 54.000 -0.724 0.000 0.892 110 D CB -0.418 39.727 40.800 -1.092 0.000 0.900 110 D HN 0.539 nan 8.370 nan 0.000 0.531 111 T N -4.091 110.378 114.554 -0.141 0.000 3.134 111 T HA 0.095 4.446 4.350 0.000 0.000 0.260 111 T C 0.280 175.009 174.700 0.049 0.000 1.027 111 T CA -0.845 61.227 62.100 -0.048 0.000 0.913 111 T CB -0.852 67.999 68.868 -0.028 0.000 1.046 111 T HN 0.094 nan 8.240 nan 0.000 0.553 112 Y N 2.262 122.531 120.300 -0.052 0.000 2.597 112 Y HA 0.459 5.009 4.550 0.000 0.000 0.336 112 Y C 1.509 177.390 175.900 -0.032 0.000 1.216 112 Y CA -0.679 57.417 58.100 -0.007 0.000 1.463 112 Y CB 0.616 39.097 38.460 0.035 0.000 1.303 112 Y HN 0.169 nan 8.280 nan 0.000 0.576 113 A N 3.900 126.379 122.820 -0.568 0.000 2.066 113 A HA 0.048 4.368 4.320 0.000 0.000 0.218 113 A C 1.824 179.030 177.584 -0.630 0.000 1.157 113 A CA 1.151 52.913 52.037 -0.459 0.000 0.670 113 A CB -0.922 17.878 19.000 -0.333 0.000 0.804 113 A HN 1.009 nan 8.150 nan 0.000 0.453 114 G N -0.892 107.186 108.800 -1.203 0.000 3.518 114 G HA2 0.360 4.320 3.960 0.000 0.000 0.273 114 G HA3 0.360 4.320 3.960 0.000 0.000 0.273 114 G C 1.070 175.815 174.900 -0.257 0.000 1.199 114 G CA 0.650 45.192 45.100 -0.930 0.000 0.899 114 G HN 0.511 nan 8.290 nan 0.000 0.533 115 G N 1.478 110.239 108.800 -0.065 0.000 2.503 115 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 115 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 115 G C 2.174 177.169 174.900 0.158 0.000 1.131 115 G CA 1.717 46.919 45.100 0.170 0.000 0.756 115 G HN 0.742 nan 8.290 nan 0.000 0.572 116 S N 0.028 115.805 115.700 0.128 0.000 2.465 116 S HA -0.070 4.400 4.470 0.000 0.000 0.241 116 S C 1.723 176.401 174.600 0.131 0.000 1.000 116 S CA 1.767 60.056 58.200 0.148 0.000 0.964 116 S CB -0.240 63.076 63.200 0.192 0.000 0.763 116 S HN 1.028 nan 8.310 nan 0.000 0.512 117 V N -3.631 116.331 119.914 0.080 0.000 3.199 117 V HA 0.734 4.854 4.120 0.000 0.000 0.331 117 V C 0.318 176.347 176.094 -0.108 0.000 1.446 117 V CA -0.123 62.206 62.300 0.049 0.000 1.120 117 V CB 0.188 32.083 31.823 0.119 0.000 1.051 117 V HN 0.458 nan 8.190 nan 0.000 0.495 118 G N -0.694 107.994 108.800 -0.187 0.000 2.919 118 G HA2 0.601 4.561 3.960 0.000 0.000 0.303 118 G HA3 0.601 4.561 3.960 0.000 0.000 0.303 118 G C -0.002 174.838 174.900 -0.100 0.000 1.611 118 G CA 0.445 45.214 45.100 -0.551 0.000 0.876 118 G HN 0.624 nan 8.290 nan 0.000 0.481 119 G N 0.294 109.210 108.800 0.194 0.000 2.560 119 G HA2 0.591 4.551 3.960 0.000 0.000 0.212 119 G HA3 0.591 4.551 3.960 0.000 0.000 0.212 119 G C -0.141 174.971 174.900 0.354 0.000 2.038 119 G CA 0.115 45.457 45.100 0.403 0.000 0.728 119 G HN 0.594 nan 8.290 nan 0.000 0.784 120 T N 0.595 115.277 114.554 0.214 0.000 2.893 120 T HA 0.643 4.993 4.350 0.000 0.000 0.293 120 T C -1.338 173.372 174.700 0.017 0.000 1.027 120 T CA -0.179 61.990 62.100 0.114 0.000 0.988 120 T CB 2.004 70.931 68.868 0.098 0.000 1.043 120 T HN 0.282 nan 8.240 nan 0.000 0.461 121 T N 3.072 117.623 114.554 -0.005 0.000 3.143 121 T HA 0.513 4.863 4.350 0.000 0.000 0.312 121 T C -1.530 173.122 174.700 -0.080 0.000 0.986 121 T CA -0.807 61.257 62.100 -0.060 0.000 1.024 121 T CB 1.159 70.012 68.868 -0.025 0.000 1.030 121 T HN 0.439 nan 8.240 nan 0.000 0.448 122 D N 2.064 122.389 120.400 -0.125 0.000 2.619 122 D HA 0.701 5.341 4.640 0.000 0.000 0.241 122 D C -1.130 175.068 176.300 -0.170 0.000 1.087 122 D CA -0.505 53.423 54.000 -0.120 0.000 0.851 122 D CB 2.086 42.825 40.800 -0.102 0.000 1.474 122 D HN 0.317 nan 8.370 nan 0.000 0.478 123 L N 1.393 122.529 121.223 -0.145 0.000 2.611 123 L HA 0.370 4.710 4.340 0.000 0.000 0.263 123 L C -1.381 175.434 176.870 -0.093 0.000 0.969 123 L CA -0.303 54.436 54.840 -0.169 0.000 0.894 123 L CB 1.512 43.411 42.059 -0.267 0.000 1.229 123 L HN 0.326 nan 8.230 nan 0.000 0.416 124 E N 2.903 123.047 120.200 -0.094 0.000 2.175 124 E HA 0.665 5.015 4.350 0.000 0.000 0.278 124 E C -0.843 175.709 176.600 -0.080 0.000 0.969 124 E CA -0.629 55.734 56.400 -0.061 0.000 0.796 124 E CB 1.749 31.412 29.700 -0.063 0.000 1.104 124 E HN 0.499 nan 8.360 nan 0.000 0.395 125 T N 3.244 117.780 114.554 -0.029 0.000 2.881 125 T HA 0.334 4.684 4.350 0.000 0.000 0.291 125 T C -0.891 173.798 174.700 -0.017 0.000 0.990 125 T CA -0.560 61.519 62.100 -0.035 0.000 0.976 125 T CB 0.709 69.604 68.868 0.045 0.000 0.970 125 T HN 0.365 nan 8.240 nan 0.000 0.438 126 M N 4.751 124.329 119.600 -0.037 0.000 2.125 126 M HA 0.470 4.950 4.480 0.000 0.000 0.321 126 M C -0.899 175.398 176.300 -0.005 0.000 0.983 126 M CA -0.708 54.594 55.300 0.003 0.000 0.934 126 M CB 0.798 33.423 32.600 0.041 0.000 1.542 126 M HN 0.415 nan 8.290 nan 0.000 0.424 127 N N 6.636 125.339 118.700 0.005 0.000 2.437 127 N HA 0.341 5.081 4.740 0.000 0.000 0.259 127 N C -1.835 173.699 175.510 0.039 0.000 0.983 127 N CA -0.251 52.801 53.050 0.005 0.000 0.937 127 N CB 0.983 39.450 38.487 -0.035 0.000 1.122 127 N HN 0.827 nan 8.380 nan 0.000 0.499 128 L N 2.997 124.277 121.223 0.095 0.000 2.265 128 L HA 0.319 4.659 4.340 0.000 0.000 0.288 128 L C 0.155 177.074 176.870 0.082 0.000 1.058 128 L CA -0.633 54.282 54.840 0.125 0.000 0.809 128 L CB 0.817 43.011 42.059 0.225 0.000 1.179 128 L HN 0.567 nan 8.230 nan 0.000 0.429 129 N N 4.077 122.832 118.700 0.090 0.000 2.269 129 N HA 0.694 5.435 4.740 0.000 0.000 0.304 129 N C -1.596 174.024 175.510 0.182 0.000 1.072 129 N CA -0.559 52.551 53.050 0.099 0.000 0.802 129 N CB 1.940 40.461 38.487 0.057 0.000 1.348 129 N HN 0.525 nan 8.380 nan 0.000 0.484 130 L N 2.323 123.685 121.223 0.231 0.000 2.516 130 L HA 0.690 5.030 4.340 0.000 0.000 0.267 130 L C -1.426 175.601 176.870 0.262 0.000 0.957 130 L CA -0.138 54.862 54.840 0.267 0.000 0.860 130 L CB 1.194 43.403 42.059 0.249 0.000 1.265 130 L HN 0.901 nan 8.230 nan 0.000 0.403 131 S N 2.392 118.255 115.700 0.271 0.000 2.615 131 S HA 0.938 5.408 4.470 0.000 0.000 0.269 131 S C -0.654 174.109 174.600 0.271 0.000 1.161 131 S CA -0.343 58.001 58.200 0.240 0.000 0.817 131 S CB 1.712 65.029 63.200 0.196 0.000 1.131 131 S HN 0.840 nan 8.310 nan 0.000 0.467 132 G N -0.657 108.286 108.800 0.239 0.000 2.569 132 G HA2 0.870 4.831 3.960 0.000 0.000 0.300 132 G HA3 0.870 4.831 3.960 0.000 0.000 0.300 132 G C -0.846 174.189 174.900 0.225 0.000 1.269 132 G CA -0.523 44.736 45.100 0.264 0.000 0.959 132 G HN 1.258 nan 8.290 nan 0.000 0.478 133 A N -0.234 122.714 122.820 0.213 0.000 2.437 133 A HA 0.879 5.199 4.320 0.000 0.000 0.292 133 A C -1.816 175.853 177.584 0.143 0.000 1.173 133 A CA -0.857 51.285 52.037 0.175 0.000 0.785 133 A CB 1.625 20.686 19.000 0.102 0.000 1.351 133 A HN 1.322 nan 8.150 nan 0.000 0.431 134 Y N 0.301 120.544 120.300 -0.096 0.000 2.330 134 Y HA 0.536 5.086 4.550 0.000 0.000 0.324 134 Y C -0.140 175.659 175.900 -0.169 0.000 1.093 134 Y CA -0.803 57.037 58.100 -0.433 0.000 1.103 134 Y CB 1.259 39.494 38.460 -0.376 0.000 1.183 134 Y HN 0.788 nan 8.280 nan 0.000 0.433 135 R N 6.679 127.088 120.500 -0.151 0.000 2.870 135 R HA 0.132 4.472 4.340 0.000 0.000 0.254 135 R C 0.512 176.564 176.300 -0.413 0.000 1.392 135 R CA -0.257 55.727 56.100 -0.194 0.000 1.322 135 R CB 0.194 30.454 30.300 -0.067 0.000 1.205 135 R HN 0.927 nan 8.270 nan 0.000 0.597 136 L N 3.266 124.014 121.223 -0.792 0.000 2.137 136 L HA -0.162 4.178 4.340 0.000 0.000 0.213 136 L C -0.074 176.645 176.870 -0.253 0.000 1.085 136 L CA 2.111 56.501 54.840 -0.750 0.000 0.760 136 L CB -0.416 41.406 42.059 -0.397 0.000 0.893 136 L HN 0.889 nan 8.230 nan 0.000 0.434 137 N N -4.837 113.738 118.700 -0.207 0.000 3.387 137 N HA -0.023 4.717 4.740 0.000 0.000 0.294 137 N C 0.099 175.519 175.510 -0.151 0.000 1.519 137 N CA -0.278 52.670 53.050 -0.170 0.000 0.875 137 N CB -0.240 38.102 38.487 -0.242 0.000 1.657 137 N HN -0.148 nan 8.380 nan 0.000 0.527 138 N N -0.288 118.332 118.700 -0.134 0.000 2.381 138 N HA -0.073 4.667 4.740 0.000 0.000 0.182 138 N C 1.332 176.785 175.510 -0.095 0.000 1.025 138 N CA 1.430 54.428 53.050 -0.088 0.000 0.888 138 N CB -0.234 38.215 38.487 -0.064 0.000 0.965 138 N HN 0.566 nan 8.380 nan 0.000 0.438 139 A N -0.316 122.368 122.820 -0.227 0.000 1.855 139 A HA 0.110 4.431 4.320 0.000 0.000 0.213 139 A C 0.342 177.915 177.584 -0.018 0.000 1.195 139 A CA 1.215 53.110 52.037 -0.236 0.000 0.610 139 A CB -0.284 18.296 19.000 -0.701 0.000 0.837 139 A HN 0.507 nan 8.150 nan 0.000 0.444 140 W N -3.183 118.062 121.300 -0.091 0.000 3.066 140 W HA 0.768 5.429 4.660 0.000 0.000 0.330 140 W C -0.826 175.550 176.519 -0.239 0.000 1.253 140 W CA -0.785 56.464 57.345 -0.160 0.000 1.187 140 W CB 0.113 29.400 29.460 -0.288 0.000 1.434 140 W HN -0.039 nan 8.180 nan 0.000 0.572 141 S N 0.406 116.098 115.700 -0.013 0.000 2.751 141 S HA 0.862 5.332 4.470 0.000 0.000 0.310 141 S C -1.704 172.603 174.600 -0.488 0.000 1.128 141 S CA -0.720 57.414 58.200 -0.110 0.000 0.931 141 S CB 1.513 64.695 63.200 -0.032 0.000 1.177 141 S HN 0.320 nan 8.310 nan 0.000 0.530 142 F N 0.225 120.181 119.950 0.009 0.000 2.561 142 F HA 0.667 5.194 4.527 0.000 0.000 0.313 142 F C 0.552 176.401 175.800 0.081 0.000 1.126 142 F CA -0.590 57.436 58.000 0.044 0.000 0.918 142 F CB 1.900 40.931 39.000 0.052 0.000 1.199 142 F HN 0.753 nan 8.300 nan 0.000 0.444 143 G N 1.985 110.917 108.800 0.219 0.000 2.511 143 G HA2 0.818 4.778 3.960 0.000 0.000 0.318 143 G HA3 0.818 4.778 3.960 0.000 0.000 0.318 143 G C -2.035 172.990 174.900 0.210 0.000 1.210 143 G CA -0.992 44.219 45.100 0.185 0.000 0.969 143 G HN 0.739 nan 8.290 nan 0.000 0.484 144 L N 0.266 121.610 121.223 0.201 0.000 2.705 144 L HA 0.632 4.972 4.340 0.000 0.000 0.260 144 L C -0.265 176.741 176.870 0.226 0.000 0.921 144 L CA -0.504 54.472 54.840 0.226 0.000 0.948 144 L CB 1.774 43.950 42.059 0.195 0.000 1.427 144 L HN 0.922 nan 8.230 nan 0.000 0.432 145 G N 2.300 111.257 108.800 0.262 0.000 2.563 145 G HA2 0.581 4.541 3.960 0.000 0.000 0.302 145 G HA3 0.581 4.541 3.960 0.000 0.000 0.302 145 G C -2.130 172.972 174.900 0.335 0.000 1.301 145 G CA -0.523 44.730 45.100 0.255 0.000 0.965 145 G HN 0.394 nan 8.290 nan 0.000 0.480 146 F N 1.685 121.738 119.950 0.171 0.000 2.443 146 F HA 0.605 5.133 4.527 0.000 0.000 0.335 146 F C -0.560 175.346 175.800 0.177 0.000 1.104 146 F CA -1.357 56.752 58.000 0.182 0.000 1.013 146 F CB 1.688 40.758 39.000 0.116 0.000 1.136 146 F HN 0.256 nan 8.300 nan 0.000 0.470 147 N N 4.587 122.845 118.700 -0.736 0.000 2.399 147 N HA 0.529 5.270 4.740 0.000 0.000 0.280 147 N C -1.486 173.696 175.510 -0.546 0.000 1.008 147 N CA -0.510 52.227 53.050 -0.523 0.000 0.894 147 N CB 2.036 40.395 38.487 -0.214 0.000 1.273 147 N HN 0.716 nan 8.380 nan 0.000 0.486 148 A N 2.312 124.999 122.820 -0.222 0.000 2.277 148 A HA 0.526 4.846 4.320 0.000 0.000 0.318 148 A C -0.317 177.471 177.584 0.340 0.000 1.339 148 A CA -0.569 51.589 52.037 0.202 0.000 0.875 148 A CB 0.354 19.584 19.000 0.383 0.000 1.158 148 A HN 0.371 nan 8.150 nan 0.000 0.514 149 V N 3.363 123.347 119.914 0.117 0.000 2.370 149 V HA 0.279 4.399 4.120 0.000 0.000 0.283 149 V C -0.787 175.078 176.094 -0.381 0.000 1.023 149 V CA -0.490 61.765 62.300 -0.074 0.000 0.857 149 V CB 1.037 32.788 31.823 -0.120 0.000 0.985 149 V HN 0.761 nan 8.190 nan 0.000 0.443 150 Y N 4.336 124.127 120.300 -0.848 0.000 2.331 150 Y HA 0.747 5.297 4.550 0.000 0.000 0.338 150 Y C 0.058 175.609 175.900 -0.583 0.000 0.992 150 Y CA -0.965 56.395 58.100 -1.233 0.000 1.121 150 Y CB 1.399 38.917 38.460 -1.569 0.000 1.184 150 Y HN 0.723 nan 8.280 nan 0.000 0.469 151 A N 7.304 129.556 122.820 -0.946 0.000 2.371 151 A HA 0.807 5.127 4.320 0.000 0.000 0.311 151 A C -1.053 176.193 177.584 -0.563 0.000 1.068 151 A CA -1.012 50.684 52.037 -0.568 0.000 0.744 151 A CB 1.184 20.044 19.000 -0.234 0.000 1.239 151 A HN 0.823 nan 8.150 nan 0.000 0.435 152 R N 0.749 121.025 120.500 -0.373 0.000 2.494 152 R HA 0.750 5.090 4.340 0.000 0.000 0.305 152 R C -0.667 175.536 176.300 -0.162 0.000 0.959 152 R CA -0.399 55.551 56.100 -0.250 0.000 0.864 152 R CB 2.261 32.426 30.300 -0.225 0.000 1.159 152 R HN 0.909 nan 8.270 nan 0.000 0.446 153 A N 2.468 125.173 122.820 -0.193 0.000 2.539 153 A HA 0.665 4.985 4.320 0.000 0.000 0.296 153 A C -1.369 176.025 177.584 -0.317 0.000 1.073 153 A CA -0.741 51.111 52.037 -0.307 0.000 0.700 153 A CB 2.144 20.825 19.000 -0.532 0.000 1.296 153 A HN 0.640 nan 8.150 nan 0.000 0.405 154 K N 1.703 121.923 120.400 -0.300 0.000 2.565 154 K HA 0.640 4.961 4.320 0.000 0.000 0.251 154 K C -2.132 174.282 176.600 -0.310 0.000 0.956 154 K CA -0.373 55.725 56.287 -0.314 0.000 0.809 154 K CB 1.329 33.693 32.500 -0.227 0.000 1.267 154 K HN 0.662 nan 8.250 nan 0.000 0.438 155 I N 3.222 123.555 120.570 -0.394 0.000 2.436 155 I HA 0.353 4.523 4.170 0.000 0.000 0.289 155 I C -0.761 175.124 176.117 -0.386 0.000 1.010 155 I CA -0.643 60.443 61.300 -0.357 0.000 1.098 155 I CB 2.084 39.821 38.000 -0.439 0.000 1.266 155 I HN 0.565 nan 8.210 nan 0.000 0.434 156 E N 6.151 126.193 120.200 -0.264 0.000 2.275 156 E HA 0.525 4.876 4.350 0.000 0.000 0.270 156 E C -1.237 175.178 176.600 -0.309 0.000 0.882 156 E CA -1.019 55.196 56.400 -0.309 0.000 0.758 156 E CB 2.712 32.304 29.700 -0.181 0.000 1.195 156 E HN 0.328 nan 8.360 nan 0.000 0.419 157 R N 1.974 122.172 120.500 -0.504 0.000 2.807 157 R HA 0.626 4.966 4.340 0.000 0.000 0.276 157 R C -0.959 174.941 176.300 -0.667 0.000 0.979 157 R CA -0.701 55.199 56.100 -0.333 0.000 0.928 157 R CB 1.036 31.288 30.300 -0.080 0.000 1.191 157 R HN 0.385 nan 8.270 nan 0.000 0.471 158 F N -0.586 119.388 119.950 0.040 0.000 2.664 158 F HA 0.649 5.176 4.527 0.001 0.000 0.329 158 F C 0.336 176.158 175.800 0.037 0.000 1.090 158 F CA -1.301 56.719 58.000 0.033 0.000 0.978 158 F CB 1.167 40.190 39.000 0.038 0.000 1.378 158 F HN 0.505 nan 8.300 nan 0.000 0.495 159 A N 0.681 123.642 122.820 0.234 0.000 2.404 159 A HA 0.556 4.876 4.320 0.000 0.000 0.273 159 A C 0.620 178.293 177.584 0.147 0.000 1.144 159 A CA 0.344 52.468 52.037 0.145 0.000 0.806 159 A CB -0.320 18.738 19.000 0.098 0.000 1.080 159 A HN 0.943 nan 8.150 nan 0.000 0.509 160 G N 1.332 110.207 108.800 0.125 0.000 3.056 160 G HA2 0.222 4.183 3.960 0.000 0.000 0.175 160 G HA3 0.222 4.183 3.960 0.000 0.000 0.175 160 G C 0.294 175.231 174.900 0.062 0.000 1.894 160 G CA 0.684 45.819 45.100 0.058 0.000 0.910 160 G HN 0.742 nan 8.290 nan 0.000 0.462 161 D N 0.188 120.637 120.400 0.082 0.000 2.525 161 D HA 0.170 4.810 4.640 0.000 0.000 0.229 161 D C 1.913 178.269 176.300 0.094 0.000 1.202 161 D CA -0.273 53.771 54.000 0.072 0.000 0.828 161 D CB 0.090 40.924 40.800 0.057 0.000 1.008 161 D HN 0.268 nan 8.370 nan 0.000 0.493 162 L N 0.575 121.870 121.223 0.119 0.000 2.017 162 L HA -0.065 4.276 4.340 0.000 0.000 0.208 162 L C 2.530 179.442 176.870 0.070 0.000 1.073 162 L CA 1.812 56.709 54.840 0.095 0.000 0.745 162 L CB -0.816 41.309 42.059 0.111 0.000 0.894 162 L HN 0.307 nan 8.230 nan 0.000 0.432 163 G N -0.681 108.168 108.800 0.081 0.000 2.505 163 G HA2 -0.333 3.627 3.960 0.000 0.000 0.220 163 G HA3 -0.333 3.627 3.960 0.000 0.000 0.220 163 G C 1.458 176.388 174.900 0.050 0.000 1.145 163 G CA 0.817 45.964 45.100 0.078 0.000 0.761 163 G HN 0.346 nan 8.290 nan 0.000 0.571 164 Q N -0.170 119.654 119.800 0.040 0.000 2.083 164 Q HA 0.199 4.539 4.340 0.000 0.000 0.198 164 Q C 2.685 178.691 176.000 0.010 0.000 0.969 164 Q CA 0.577 56.394 55.803 0.023 0.000 0.838 164 Q CB -0.378 28.372 28.738 0.020 0.000 0.900 164 Q HN 0.494 nan 8.270 nan 0.000 0.436 165 L N -0.611 120.616 121.223 0.008 0.000 2.083 165 L HA -0.170 4.170 4.340 0.000 0.000 0.209 165 L C 2.054 178.914 176.870 -0.018 0.000 1.083 165 L CA 0.668 55.497 54.840 -0.019 0.000 0.752 165 L CB -0.460 41.572 42.059 -0.046 0.000 0.899 165 L HN 0.114 nan 8.230 nan 0.000 0.433 166 V N -0.018 119.896 119.914 -0.000 0.000 2.229 166 V HA -0.262 3.858 4.120 0.000 0.000 0.243 166 V C 2.762 178.850 176.094 -0.009 0.000 1.042 166 V CA 1.791 64.089 62.300 -0.003 0.000 1.000 166 V CB -0.863 30.971 31.823 0.018 0.000 0.637 166 V HN 0.460 nan 8.190 nan 0.000 0.446 167 A N 0.559 123.379 122.820 -0.000 0.000 1.884 167 A HA -0.243 4.078 4.320 0.000 0.000 0.219 167 A C 2.412 179.990 177.584 -0.011 0.000 1.197 167 A CA 2.501 54.534 52.037 -0.005 0.000 0.637 167 A CB -1.533 17.470 19.000 0.004 0.000 0.827 167 A HN 0.596 nan 8.150 nan 0.000 0.450 168 G N -1.253 107.542 108.800 -0.010 0.000 2.469 168 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 168 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 168 G C 1.627 176.515 174.900 -0.019 0.000 1.150 168 G CA 1.503 46.595 45.100 -0.014 0.000 0.763 168 G HN 0.590 nan 8.290 nan 0.000 0.561 169 Q N 0.324 120.110 119.800 -0.023 0.000 2.079 169 Q HA 0.078 4.418 4.340 0.000 0.000 0.200 169 Q C 2.427 178.412 176.000 -0.026 0.000 0.974 169 Q CA 1.035 56.822 55.803 -0.027 0.000 0.840 169 Q CB -0.374 28.345 28.738 -0.031 0.000 0.898 169 Q HN 0.565 nan 8.270 nan 0.000 0.430 170 I N -0.351 120.203 120.570 -0.027 0.000 2.454 170 I HA -0.230 3.940 4.170 0.000 0.000 0.254 170 I C 1.680 177.782 176.117 -0.025 0.000 1.156 170 I CA 0.617 61.900 61.300 -0.030 0.000 1.433 170 I CB -0.131 37.848 38.000 -0.034 0.000 1.082 170 I HN 0.307 nan 8.210 nan 0.000 0.432 171 M N -0.106 119.482 119.600 -0.021 0.000 2.319 171 M HA -0.132 4.348 4.480 0.000 0.000 0.265 171 M C 1.980 178.269 176.300 -0.017 0.000 1.068 171 M CA 1.650 56.940 55.300 -0.017 0.000 1.118 171 M CB -0.472 32.119 32.600 -0.014 0.000 1.395 171 M HN 0.150 nan 8.290 nan 0.000 0.435 172 Q N -0.756 119.033 119.800 -0.018 0.000 2.425 172 Q HA 0.084 4.424 4.340 0.000 0.000 0.204 172 Q C 0.498 176.487 176.000 -0.018 0.000 0.933 172 Q CA 0.172 55.965 55.803 -0.018 0.000 0.939 172 Q CB 0.198 28.925 28.738 -0.019 0.000 1.044 172 Q HN 0.500 nan 8.270 nan 0.000 0.513 173 S N -0.544 115.144 115.700 -0.020 0.000 2.693 173 S HA 0.267 4.737 4.470 0.000 0.000 0.276 173 S C -2.085 172.504 174.600 -0.018 0.000 1.192 173 S CA -1.382 56.806 58.200 -0.020 0.000 0.994 173 S CB 1.105 64.291 63.200 -0.024 0.000 1.012 173 S HN -0.210 nan 8.310 nan 0.000 0.550 174 P HA 0.018 nan 4.420 nan 0.000 0.218 174 P C 1.463 178.752 177.300 -0.017 0.000 1.148 174 P CA 1.675 64.766 63.100 -0.015 0.000 0.822 174 P CB -0.262 31.429 31.700 -0.014 0.000 0.784 175 A N -0.248 122.559 122.820 -0.021 0.000 2.131 175 A HA -0.104 4.216 4.320 0.000 0.000 0.220 175 A C 2.357 179.927 177.584 -0.024 0.000 1.158 175 A CA 1.840 53.863 52.037 -0.024 0.000 0.665 175 A CB -1.761 17.220 19.000 -0.031 0.000 0.795 175 A HN 0.282 nan 8.150 nan 0.000 0.460 176 G N -0.837 107.950 108.800 -0.021 0.000 2.480 176 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 176 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 176 G C 1.370 176.260 174.900 -0.016 0.000 1.200 176 G CA 1.097 46.185 45.100 -0.019 0.000 0.782 176 G HN 0.497 nan 8.290 nan 0.000 0.554 177 Q N 0.486 120.277 119.800 -0.014 0.000 2.576 177 Q HA 0.066 4.406 4.340 0.000 0.000 0.218 177 Q C 0.974 176.966 176.000 -0.012 0.000 0.983 177 Q CA 0.401 56.197 55.803 -0.012 0.000 0.920 177 Q CB -0.410 28.321 28.738 -0.011 0.000 0.973 177 Q HN 0.389 nan 8.270 nan 0.000 0.528 178 T N 0.373 114.918 114.554 -0.015 0.000 2.913 178 T HA 0.091 4.442 4.350 0.000 0.000 0.287 178 T C 1.024 175.714 174.700 -0.016 0.000 1.008 178 T CA -0.657 61.433 62.100 -0.016 0.000 1.067 178 T CB 1.167 70.024 68.868 -0.019 0.000 0.996 178 T HN 0.042 nan 8.240 nan 0.000 0.513 179 Q N 1.000 120.791 119.800 -0.015 0.000 2.172 179 Q HA -0.072 4.269 4.340 0.000 0.000 0.200 179 Q C 2.187 178.175 176.000 -0.019 0.000 0.964 179 Q CA 1.503 57.297 55.803 -0.014 0.000 0.855 179 Q CB -0.050 28.681 28.738 -0.011 0.000 0.918 179 Q HN 0.705 nan 8.270 nan 0.000 0.444 180 Q N -0.703 119.084 119.800 -0.022 0.000 2.137 180 Q HA -0.025 4.316 4.340 0.000 0.000 0.198 180 Q C 2.052 178.029 176.000 -0.038 0.000 0.960 180 Q CA 1.077 56.862 55.803 -0.030 0.000 0.847 180 Q CB -0.143 28.576 28.738 -0.031 0.000 0.915 180 Q HN 0.422 nan 8.270 nan 0.000 0.448 181 G N 1.057 109.837 108.800 -0.034 0.000 2.433 181 G HA2 -0.298 3.663 3.960 0.000 0.000 0.216 181 G HA3 -0.298 3.663 3.960 0.000 0.000 0.216 181 G C 1.249 176.129 174.900 -0.034 0.000 1.186 181 G CA 0.668 45.745 45.100 -0.037 0.000 0.779 181 G HN 0.247 nan 8.290 nan 0.000 0.543 182 Q N 0.325 120.110 119.800 -0.025 0.000 2.077 182 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 182 Q C 2.981 178.968 176.000 -0.021 0.000 0.989 182 Q CA 1.667 57.459 55.803 -0.020 0.000 0.853 182 Q CB -0.350 28.379 28.738 -0.015 0.000 0.907 182 Q HN 0.471 nan 8.270 nan 0.000 0.418 183 A N 0.477 123.283 122.820 -0.024 0.000 1.865 183 A HA -0.217 4.104 4.320 0.000 0.000 0.217 183 A C 2.032 179.595 177.584 -0.035 0.000 1.191 183 A CA 1.422 53.444 52.037 -0.025 0.000 0.623 183 A CB -0.787 18.197 19.000 -0.027 0.000 0.826 183 A HN 0.334 nan 8.150 nan 0.000 0.444 184 L N -0.368 120.824 121.223 -0.051 0.000 2.012 184 L HA -0.132 4.208 4.340 0.000 0.000 0.210 184 L C 2.881 179.718 176.870 -0.054 0.000 1.073 184 L CA 2.149 56.944 54.840 -0.075 0.000 0.748 184 L CB -0.861 41.142 42.059 -0.093 0.000 0.891 184 L HN 0.397 nan 8.230 nan 0.000 0.431 185 A N -1.010 121.787 122.820 -0.038 0.000 1.902 185 A HA -0.154 4.166 4.320 0.000 0.000 0.217 185 A C 2.445 180.024 177.584 -0.008 0.000 1.181 185 A CA 1.846 53.869 52.037 -0.022 0.000 0.623 185 A CB -1.050 17.938 19.000 -0.019 0.000 0.818 185 A HN 0.507 nan 8.150 nan 0.000 0.443 186 A N -0.774 122.041 122.820 -0.008 0.000 1.877 186 A HA -0.108 4.212 4.320 0.000 0.000 0.216 186 A C 2.329 179.921 177.584 0.014 0.000 1.186 186 A CA 2.408 54.447 52.037 0.003 0.000 0.620 186 A CB -1.402 17.598 19.000 0.000 0.000 0.822 186 A HN 0.453 nan 8.150 nan 0.000 0.443 187 T N 0.572 115.129 114.554 0.006 0.000 2.622 187 T HA -0.105 4.245 4.350 0.000 0.000 0.266 187 T C 2.248 176.985 174.700 0.062 0.000 1.047 187 T CA 2.008 64.124 62.100 0.026 0.000 1.159 187 T CB -0.670 68.188 68.868 -0.016 0.000 0.863 187 T HN 0.633 nan 8.240 nan 0.000 0.422 188 A N 1.720 124.565 122.820 0.043 0.000 1.883 188 A HA -0.198 4.122 4.320 0.000 0.000 0.217 188 A C 2.193 179.820 177.584 0.070 0.000 1.186 188 A CA 2.049 54.133 52.037 0.078 0.000 0.624 188 A CB -1.131 17.893 19.000 0.041 0.000 0.822 188 A HN 0.647 nan 8.150 nan 0.000 0.444 189 N N -0.719 118.007 118.700 0.042 0.000 2.205 189 N HA -0.131 4.609 4.740 0.000 0.000 0.186 189 N C 1.675 177.210 175.510 0.043 0.000 1.015 189 N CA 0.849 53.920 53.050 0.035 0.000 0.862 189 N CB -0.232 38.268 38.487 0.021 0.000 0.986 189 N HN 0.470 nan 8.380 nan 0.000 0.429 190 G N 0.109 108.939 108.800 0.051 0.000 2.534 190 G HA2 -0.016 3.944 3.960 0.000 0.000 0.217 190 G HA3 -0.016 3.944 3.960 0.000 0.000 0.217 190 G C 0.457 175.396 174.900 0.064 0.000 1.128 190 G CA -0.025 45.107 45.100 0.053 0.000 0.784 190 G HN 0.124 nan 8.290 nan 0.000 0.542 191 I N 2.459 123.078 120.570 0.082 0.000 2.494 191 I HA 0.122 4.292 4.170 0.000 0.000 0.289 191 I C -0.338 175.816 176.117 0.062 0.000 1.106 191 I CA -0.840 60.507 61.300 0.080 0.000 1.369 191 I CB 0.567 38.625 38.000 0.096 0.000 1.410 191 I HN -0.102 nan 8.210 nan 0.000 0.523 192 D N 3.942 124.374 120.400 0.054 0.000 2.400 192 D HA 0.031 4.671 4.640 0.000 0.000 0.238 192 D C 1.296 177.630 176.300 0.058 0.000 1.157 192 D CA 0.122 54.150 54.000 0.046 0.000 0.889 192 D CB 0.813 41.636 40.800 0.039 0.000 1.199 192 D HN 0.437 nan 8.370 nan 0.000 0.436 193 S N 0.785 116.511 115.700 0.043 0.000 2.370 193 S HA -0.197 4.273 4.470 0.000 0.000 0.226 193 S C 1.247 175.886 174.600 0.064 0.000 1.033 193 S CA 1.243 59.471 58.200 0.046 0.000 1.011 193 S CB -0.270 62.937 63.200 0.010 0.000 0.852 193 S HN 0.581 nan 8.310 nan 0.000 0.457 194 N N 1.218 119.930 118.700 0.020 0.000 2.413 194 N HA 0.009 4.749 4.740 0.000 0.000 0.207 194 N C -0.611 175.038 175.510 0.231 0.000 1.206 194 N CA 0.128 53.178 53.050 0.000 0.000 0.832 194 N CB -0.804 37.616 38.487 -0.111 0.000 1.037 194 N HN 0.021 nan 8.380 nan 0.000 0.467 195 T N 1.021 115.705 114.554 0.216 0.000 2.769 195 T HA 0.008 4.358 4.350 0.000 0.000 0.293 195 T C 0.210 175.046 174.700 0.227 0.000 0.931 195 T CA -0.273 61.926 62.100 0.165 0.000 1.139 195 T CB 0.771 69.680 68.868 0.068 0.000 0.881 195 T HN 0.195 nan 8.240 nan 0.000 0.532 196 K N 3.249 123.736 120.400 0.145 0.000 2.402 196 K HA 0.121 4.441 4.320 0.000 0.000 0.285 196 K C 0.608 177.101 176.600 -0.177 0.000 1.054 196 K CA -0.276 55.934 56.287 -0.128 0.000 1.001 196 K CB 0.185 32.602 32.500 -0.138 0.000 0.946 196 K HN 0.419 nan 8.250 nan 0.000 0.473 197 I N 3.583 124.013 120.570 -0.233 0.000 3.603 197 I HA 0.144 4.314 4.170 0.000 0.000 0.297 197 I C -0.282 175.781 176.117 -0.090 0.000 1.269 197 I CA 0.388 61.611 61.300 -0.128 0.000 1.361 197 I CB 0.583 38.552 38.000 -0.053 0.000 1.063 197 I HN 0.678 nan 8.210 nan 0.000 0.448 198 A N -0.867 121.835 122.820 -0.197 0.000 2.565 198 A HA 0.594 4.914 4.320 0.000 0.000 0.298 198 A C -1.447 175.968 177.584 -0.282 0.000 1.062 198 A CA -0.469 51.477 52.037 -0.153 0.000 0.723 198 A CB 0.375 19.380 19.000 0.008 0.000 1.282 198 A HN 0.259 nan 8.150 nan 0.000 0.400 199 H N 1.056 119.864 119.070 -0.437 0.000 2.877 199 H HA 0.729 5.285 4.556 0.000 0.000 0.347 199 H C -2.045 173.094 175.328 -0.316 0.000 1.042 199 H CA -0.510 55.311 56.048 -0.379 0.000 1.276 199 H CB 1.065 30.616 29.762 -0.352 0.000 1.681 199 H HN 0.553 nan 8.280 nan 0.000 0.521 200 L N 5.915 126.733 121.223 -0.675 0.000 2.439 200 L HA 0.406 4.747 4.340 0.000 0.000 0.270 200 L C -0.992 175.553 176.870 -0.541 0.000 0.972 200 L CA -0.685 53.898 54.840 -0.428 0.000 0.836 200 L CB 1.636 43.477 42.059 -0.364 0.000 1.255 200 L HN 0.833 nan 8.230 nan 0.000 0.404 201 N N 1.759 120.246 118.700 -0.355 0.000 2.329 201 N HA 0.894 5.635 4.740 0.000 0.000 0.282 201 N C -0.757 174.668 175.510 -0.141 0.000 1.198 201 N CA -0.452 52.438 53.050 -0.268 0.000 0.790 201 N CB 3.175 41.560 38.487 -0.168 0.000 1.579 201 N HN 0.659 nan 8.380 nan 0.000 0.475 202 G N 0.654 109.387 108.800 -0.112 0.000 2.386 202 G HA2 0.164 4.124 3.960 0.000 0.000 0.302 202 G HA3 0.164 4.124 3.960 0.000 0.000 0.302 202 G C -2.193 172.791 174.900 0.140 0.000 1.629 202 G CA -0.884 44.233 45.100 0.029 0.000 0.917 202 G HN 0.672 nan 8.290 nan 0.000 0.676 203 N N 0.801 119.558 118.700 0.094 0.000 2.372 203 N HA 0.683 5.423 4.740 0.000 0.000 0.291 203 N C -0.767 174.670 175.510 -0.121 0.000 1.024 203 N CA -0.528 52.470 53.050 -0.088 0.000 0.873 203 N CB 2.450 40.880 38.487 -0.096 0.000 1.206 203 N HN 0.604 nan 8.380 nan 0.000 0.486 204 Q N 0.716 120.240 119.800 -0.459 0.000 2.377 204 Q HA 0.411 4.751 4.340 0.000 0.000 0.279 204 Q C -1.992 173.710 176.000 -0.497 0.000 1.049 204 Q CA -0.498 55.028 55.803 -0.462 0.000 0.825 204 Q CB 1.580 29.827 28.738 -0.818 0.000 1.401 204 Q HN 0.552 nan 8.270 nan 0.000 0.404 205 W N 1.205 122.373 121.300 -0.220 0.000 2.313 205 W HA 0.751 5.411 4.660 0.000 0.000 0.328 205 W C 0.657 176.862 176.519 -0.523 0.000 1.197 205 W CA 0.121 57.283 57.345 -0.305 0.000 1.235 205 W CB 1.820 31.115 29.460 -0.275 0.000 1.158 205 W HN 0.697 nan 8.180 nan 0.000 0.578 206 G N 1.359 109.926 108.800 -0.389 0.000 2.642 206 G HA2 0.799 4.759 3.960 0.000 0.000 0.293 206 G HA3 0.799 4.759 3.960 0.000 0.000 0.293 206 G C -2.164 172.361 174.900 -0.625 0.000 1.341 206 G CA -0.670 44.189 45.100 -0.402 0.000 0.916 206 G HN 0.260 nan 8.290 nan 0.000 0.474 207 F N -0.970 119.022 119.950 0.070 0.000 2.629 207 F HA 0.895 5.423 4.527 0.000 0.000 0.316 207 F C 0.644 176.441 175.800 -0.006 0.000 1.081 207 F CA -0.131 57.879 58.000 0.017 0.000 0.954 207 F CB 2.582 41.655 39.000 0.122 0.000 1.337 207 F HN 0.943 nan 8.300 nan 0.000 0.474 208 G N -0.277 108.617 108.800 0.157 0.000 2.430 208 G HA2 0.502 4.463 3.960 0.000 0.000 0.300 208 G HA3 0.502 4.463 3.960 0.000 0.000 0.300 208 G C -2.485 172.483 174.900 0.114 0.000 1.330 208 G CA -0.837 44.312 45.100 0.083 0.000 0.813 208 G HN 0.862 nan 8.290 nan 0.000 0.487 209 W N 0.471 121.782 121.300 0.018 0.000 3.075 209 W HA 0.755 5.416 4.660 0.000 0.000 0.334 209 W C -1.367 175.145 176.519 -0.011 0.000 1.243 209 W CA -0.792 56.576 57.345 0.039 0.000 1.170 209 W CB 1.364 30.897 29.460 0.121 0.000 1.452 209 W HN 0.908 nan 8.180 nan 0.000 0.572 210 N N 1.106 119.921 118.700 0.192 0.000 2.525 210 N HA 0.754 5.494 4.740 0.000 0.000 0.270 210 N C -1.823 173.889 175.510 0.337 0.000 1.321 210 N CA -0.533 52.498 53.050 -0.031 0.000 0.797 210 N CB 1.970 40.341 38.487 -0.193 0.000 1.529 210 N HN 0.841 nan 8.380 nan 0.000 0.491 211 A N -0.769 122.202 122.820 0.253 0.000 2.593 211 A HA 0.943 5.263 4.320 0.000 0.000 0.290 211 A C -0.767 176.904 177.584 0.145 0.000 1.126 211 A CA -0.224 51.981 52.037 0.280 0.000 0.695 211 A CB 1.535 20.789 19.000 0.423 0.000 1.290 211 A HN 1.081 nan 8.150 nan 0.000 0.414 212 G N -0.762 108.119 108.800 0.136 0.000 2.720 212 G HA2 0.593 4.553 3.960 0.000 0.000 0.295 212 G HA3 0.593 4.553 3.960 0.000 0.000 0.295 212 G C -1.780 173.139 174.900 0.032 0.000 1.437 212 G CA -0.400 44.742 45.100 0.070 0.000 0.886 212 G HN 0.728 nan 8.290 nan 0.000 0.509 213 I N 1.453 121.999 120.570 -0.041 0.000 2.476 213 I HA 0.268 4.438 4.170 0.000 0.000 0.281 213 I C -0.811 175.193 176.117 -0.189 0.000 1.040 213 I CA -0.660 60.497 61.300 -0.238 0.000 1.094 213 I CB 1.877 39.723 38.000 -0.258 0.000 1.219 213 I HN 0.384 nan 8.210 nan 0.000 0.450 214 L N 8.126 129.231 121.223 -0.197 0.000 2.334 214 L HA 0.481 4.821 4.340 0.000 0.000 0.277 214 L C -1.498 175.421 176.870 0.081 0.000 1.075 214 L CA -0.007 54.814 54.840 -0.031 0.000 0.804 214 L CB 0.993 43.049 42.059 -0.006 0.000 1.174 214 L HN 0.521 nan 8.230 nan 0.000 0.438 215 Y N 4.698 125.034 120.300 0.060 0.000 2.396 215 Y HA 0.458 5.009 4.550 0.000 0.000 0.332 215 Y C -1.290 174.765 175.900 0.258 0.000 1.034 215 Y CA -0.821 57.414 58.100 0.226 0.000 1.057 215 Y CB 1.521 40.080 38.460 0.164 0.000 1.220 215 Y HN 0.782 nan 8.280 nan 0.000 0.440 216 E N 6.383 126.972 120.200 0.647 0.000 2.256 216 E HA 0.263 4.613 4.350 0.000 0.000 0.268 216 E C -0.715 176.049 176.600 0.272 0.000 0.877 216 E CA -0.790 55.787 56.400 0.295 0.000 0.757 216 E CB 2.695 32.508 29.700 0.187 0.000 1.183 216 E HN 0.735 nan 8.360 nan 0.000 0.418 217 L N 1.212 122.517 121.223 0.138 0.000 2.027 217 L HA -0.087 4.253 4.340 0.000 0.000 0.206 217 L C 0.531 177.469 176.870 0.114 0.000 1.074 217 L CA 1.932 56.847 54.840 0.126 0.000 0.745 217 L CB -0.501 41.607 42.059 0.082 0.000 0.898 217 L HN 0.737 nan 8.230 nan 0.000 0.433 218 D N -3.356 117.101 120.400 0.095 0.000 2.958 218 D HA 0.155 4.795 4.640 0.000 0.000 0.306 218 D C -0.190 176.146 176.300 0.060 0.000 1.226 218 D CA -0.720 53.320 54.000 0.066 0.000 1.032 218 D CB 0.563 41.394 40.800 0.051 0.000 1.400 218 D HN -0.377 nan 8.370 nan 0.000 0.587 219 K N -0.685 119.737 120.400 0.037 0.000 2.684 219 K HA 0.406 4.726 4.320 0.000 0.000 0.215 219 K C -0.318 176.305 176.600 0.039 0.000 1.073 219 K CA -0.043 56.257 56.287 0.022 0.000 1.197 219 K CB -0.459 32.036 32.500 -0.007 0.000 0.955 219 K HN 0.310 nan 8.250 nan 0.000 0.473 220 N N -0.151 118.591 118.700 0.069 0.000 2.036 220 N HA 0.096 4.836 4.740 0.000 0.000 0.228 220 N C -1.086 174.481 175.510 0.095 0.000 1.368 220 N CA -0.081 53.025 53.050 0.094 0.000 0.846 220 N CB 0.766 39.282 38.487 0.047 0.000 1.145 220 N HN 0.079 nan 8.380 nan 0.000 0.502 221 N N 1.094 119.853 118.700 0.098 0.000 2.406 221 N HA 0.369 5.109 4.740 0.000 0.000 0.283 221 N C -0.962 174.580 175.510 0.054 0.000 1.074 221 N CA -0.290 52.796 53.050 0.060 0.000 0.916 221 N CB 2.554 41.107 38.487 0.109 0.000 1.639 221 N HN 0.093 nan 8.380 nan 0.000 0.485 222 R N 0.377 120.797 120.500 -0.133 0.000 2.734 222 R HA 0.615 4.955 4.340 0.000 0.000 0.271 222 R C -1.719 174.284 176.300 -0.495 0.000 1.021 222 R CA -0.859 55.187 56.100 -0.091 0.000 0.893 222 R CB 1.521 31.818 30.300 -0.004 0.000 1.244 222 R HN 0.403 nan 8.270 nan 0.000 0.464 223 Y N -0.742 119.563 120.300 0.009 0.000 2.571 223 Y HA 0.790 5.340 4.550 0.000 0.000 0.341 223 Y C -0.572 175.355 175.900 0.046 0.000 1.076 223 Y CA -0.734 57.378 58.100 0.019 0.000 1.029 223 Y CB 2.804 41.258 38.460 -0.010 0.000 1.308 223 Y HN 1.001 nan 8.280 nan 0.000 0.461 224 A N 1.500 124.422 122.820 0.171 0.000 2.593 224 A HA 0.885 5.206 4.320 0.000 0.000 0.290 224 A C -2.457 175.201 177.584 0.123 0.000 1.126 224 A CA -0.728 51.375 52.037 0.109 0.000 0.695 224 A CB 2.029 21.058 19.000 0.049 0.000 1.290 224 A HN 0.713 nan 8.150 nan 0.000 0.414 225 L N 0.957 122.240 121.223 0.101 0.000 2.439 225 L HA 0.754 5.094 4.340 0.000 0.000 0.270 225 L C -0.156 176.794 176.870 0.133 0.000 0.972 225 L CA 0.355 55.293 54.840 0.164 0.000 0.836 225 L CB 2.077 44.246 42.059 0.183 0.000 1.255 225 L HN 1.070 nan 8.230 nan 0.000 0.404 226 T N 1.201 115.833 114.554 0.131 0.000 2.916 226 T HA 0.679 5.030 4.350 0.000 0.000 0.292 226 T C -1.281 173.343 174.700 -0.126 0.000 1.064 226 T CA -0.699 61.412 62.100 0.020 0.000 1.011 226 T CB 1.790 70.639 68.868 -0.032 0.000 1.152 226 T HN 0.504 nan 8.240 nan 0.000 0.510 227 Y N 0.460 120.525 120.300 -0.392 0.000 2.433 227 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 227 Y C -1.000 174.555 175.900 -0.574 0.000 1.026 227 Y CA -1.176 56.473 58.100 -0.751 0.000 1.037 227 Y CB 1.927 39.792 38.460 -0.991 0.000 1.245 227 Y HN 0.934 nan 8.280 nan 0.000 0.443 228 R N 3.640 123.308 120.500 -1.386 0.000 2.393 228 R HA 0.538 4.878 4.340 0.000 0.000 0.315 228 R C -0.992 174.401 176.300 -1.513 0.000 0.952 228 R CA -0.410 55.037 56.100 -1.088 0.000 0.842 228 R CB 1.013 30.933 30.300 -0.633 0.000 1.163 228 R HN 0.723 nan 8.270 nan 0.000 0.450 229 S N 2.496 117.393 115.700 -1.338 0.000 2.576 229 S HA 0.081 4.551 4.470 0.000 0.000 0.276 229 S C 0.175 174.462 174.600 -0.521 0.000 1.339 229 S CA -0.718 56.892 58.200 -0.983 0.000 1.039 229 S CB 0.862 63.401 63.200 -1.102 0.000 0.902 229 S HN 0.761 nan 8.310 nan 0.000 0.516 230 E N 0.939 120.963 120.200 -0.294 0.000 2.438 230 E HA 0.218 4.568 4.350 0.000 0.000 0.261 230 E C -1.182 175.332 176.600 -0.143 0.000 1.103 230 E CA -0.320 55.972 56.400 -0.180 0.000 0.959 230 E CB 0.462 30.122 29.700 -0.067 0.000 0.958 230 E HN 0.522 nan 8.360 nan 0.000 0.447 231 V N 3.648 123.492 119.914 -0.117 0.000 2.569 231 V HA 0.273 4.393 4.120 0.000 0.000 0.301 231 V C -0.671 175.389 176.094 -0.057 0.000 1.044 231 V CA -0.807 61.448 62.300 -0.076 0.000 0.874 231 V CB 1.892 33.661 31.823 -0.089 0.000 1.002 231 V HN 0.615 nan 8.190 nan 0.000 0.424 232 K N 5.416 125.807 120.400 -0.015 0.000 2.213 232 K HA 0.685 5.005 4.320 0.000 0.000 0.270 232 K C -1.085 175.490 176.600 -0.042 0.000 1.002 232 K CA -0.494 55.793 56.287 -0.001 0.000 0.868 232 K CB 2.146 34.671 32.500 0.043 0.000 1.093 232 K HN 0.534 nan 8.250 nan 0.000 0.454 233 I N 3.078 123.607 120.570 -0.067 0.000 2.382 233 I HA 0.148 4.319 4.170 0.000 0.000 0.285 233 I C -0.688 175.349 176.117 -0.134 0.000 1.007 233 I CA -0.800 60.359 61.300 -0.235 0.000 1.142 233 I CB 1.567 39.275 38.000 -0.486 0.000 1.289 233 I HN 0.391 nan 8.210 nan 0.000 0.453 234 D N 7.498 127.831 120.400 -0.112 0.000 2.467 234 D HA 0.287 4.927 4.640 0.000 0.000 0.220 234 D C -0.289 176.004 176.300 -0.012 0.000 1.103 234 D CA -0.151 53.877 54.000 0.046 0.000 0.886 234 D CB 0.770 41.626 40.800 0.093 0.000 1.025 234 D HN 0.112 nan 8.370 nan 0.000 0.514 235 F N 1.407 121.350 119.950 -0.012 0.000 2.459 235 F HA 0.133 4.660 4.527 0.000 0.000 0.346 235 F C 1.423 177.151 175.800 -0.119 0.000 1.128 235 F CA -0.330 57.631 58.000 -0.065 0.000 1.268 235 F CB 0.749 39.693 39.000 -0.093 0.000 1.161 235 F HN -0.028 nan 8.300 nan 0.000 0.583 236 K N 1.989 122.391 120.400 0.004 0.000 2.682 236 K HA 0.450 4.770 4.320 0.000 0.000 0.189 236 K C -0.254 176.255 176.600 -0.152 0.000 1.062 236 K CA -0.186 55.943 56.287 -0.263 0.000 0.997 236 K CB 0.318 32.690 32.500 -0.215 0.000 1.405 236 K HN 0.674 nan 8.250 nan 0.000 0.588 237 G N 1.134 109.872 108.800 -0.103 0.000 2.671 237 G HA2 0.301 4.262 3.960 0.000 0.000 0.275 237 G HA3 0.301 4.262 3.960 0.000 0.000 0.275 237 G C -0.989 173.895 174.900 -0.026 0.000 1.368 237 G CA -0.954 44.122 45.100 -0.040 0.000 1.044 237 G HN 0.520 nan 8.290 nan 0.000 0.543 238 N N -1.055 117.657 118.700 0.021 0.000 2.430 238 N HA 0.476 5.216 4.740 0.000 0.000 0.292 238 N C -1.402 174.187 175.510 0.132 0.000 1.051 238 N CA -0.477 52.614 53.050 0.069 0.000 0.917 238 N CB 2.007 40.532 38.487 0.063 0.000 1.164 238 N HN 0.520 nan 8.380 nan 0.000 0.484 239 Y N 0.583 120.905 120.300 0.036 0.000 2.509 239 Y HA 0.761 5.311 4.550 0.000 0.000 0.341 239 Y C -0.345 175.585 175.900 0.049 0.000 1.038 239 Y CA -0.603 57.520 58.100 0.039 0.000 1.089 239 Y CB 1.692 40.171 38.460 0.030 0.000 1.241 239 Y HN 0.545 nan 8.280 nan 0.000 0.468 240 S N 2.445 117.340 115.700 -1.342 0.000 2.587 240 S HA 0.692 5.162 4.470 0.000 0.000 0.269 240 S C -1.882 172.165 174.600 -0.922 0.000 1.154 240 S CA -0.403 57.288 58.200 -0.848 0.000 0.824 240 S CB 1.219 64.174 63.200 -0.407 0.000 1.118 240 S HN 0.929 nan 8.310 nan 0.000 0.462 241 S N 0.870 116.319 115.700 -0.419 0.000 2.543 241 S HA 0.464 4.935 4.470 0.000 0.000 0.273 241 S C -1.255 173.259 174.600 -0.144 0.000 1.152 241 S CA -0.491 57.572 58.200 -0.228 0.000 0.910 241 S CB 1.491 64.656 63.200 -0.059 0.000 1.105 241 S HN 0.660 nan 8.310 nan 0.000 0.465 242 D N 2.357 122.678 120.400 -0.133 0.000 2.339 242 D HA 0.269 4.909 4.640 0.000 0.000 0.217 242 D C 0.473 176.712 176.300 -0.102 0.000 1.050 242 D CA 0.257 54.200 54.000 -0.096 0.000 0.856 242 D CB 0.089 40.847 40.800 -0.070 0.000 0.922 242 D HN 0.453 nan 8.370 nan 0.000 0.518 243 L N 1.175 122.295 121.223 -0.171 0.000 2.461 243 L HA 0.058 4.398 4.340 0.000 0.000 0.272 243 L C 1.049 177.850 176.870 -0.114 0.000 1.197 243 L CA -0.325 54.327 54.840 -0.313 0.000 0.836 243 L CB 0.372 42.015 42.059 -0.693 0.000 1.105 243 L HN 0.053 nan 8.230 nan 0.000 0.477 244 N N 2.188 120.908 118.700 0.034 0.000 2.407 244 N HA -0.077 4.663 4.740 0.000 0.000 0.250 244 N C 0.930 176.608 175.510 0.280 0.000 1.236 244 N CA 0.337 53.511 53.050 0.207 0.000 0.879 244 N CB 0.720 39.397 38.487 0.316 0.000 1.088 244 N HN 0.504 nan 8.380 nan 0.000 0.450 245 R N 2.771 123.383 120.500 0.187 0.000 2.303 245 R HA -0.142 4.198 4.340 0.000 0.000 0.225 245 R C 1.722 178.160 176.300 0.230 0.000 1.114 245 R CA 1.384 57.591 56.100 0.178 0.000 1.007 245 R CB -0.197 30.172 30.300 0.115 0.000 0.861 245 R HN 0.716 nan 8.270 nan 0.000 0.471 246 A N 0.097 123.080 122.820 0.272 0.000 1.940 246 A HA -0.167 4.153 4.320 0.000 0.000 0.219 246 A C 1.634 179.418 177.584 0.333 0.000 1.176 246 A CA 1.137 53.318 52.037 0.239 0.000 0.631 246 A CB -0.577 18.508 19.000 0.141 0.000 0.814 246 A HN 0.339 nan 8.150 nan 0.000 0.446 247 F N 0.725 120.786 119.950 0.185 0.000 2.307 247 F HA -0.090 4.437 4.527 0.000 0.000 0.301 247 F C 1.129 177.094 175.800 0.275 0.000 1.076 247 F CA 0.357 58.487 58.000 0.217 0.000 1.383 247 F CB -1.109 37.967 39.000 0.127 0.000 1.055 247 F HN 0.241 nan 8.300 nan 0.000 0.526 248 N N 1.367 120.280 118.700 0.354 0.000 2.395 248 N HA -0.077 4.664 4.740 0.000 0.000 0.246 248 N C 0.536 176.065 175.510 0.031 0.000 1.246 248 N CA 0.474 53.633 53.050 0.182 0.000 0.879 248 N CB 0.127 38.684 38.487 0.118 0.000 1.098 248 N HN 0.138 nan 8.380 nan 0.000 0.444 249 N N -0.158 118.544 118.700 0.003 0.000 2.885 249 N HA -0.262 4.478 4.740 0.000 0.000 0.215 249 N C 0.489 175.927 175.510 -0.120 0.000 0.893 249 N CA 1.522 54.515 53.050 -0.096 0.000 1.147 249 N CB -1.063 37.314 38.487 -0.184 0.000 0.967 249 N HN 0.579 nan 8.380 nan 0.000 0.601 250 Y N 0.950 121.266 120.300 0.027 0.000 2.446 250 Y HA -0.024 4.526 4.550 0.000 0.000 0.287 250 Y C 2.144 178.051 175.900 0.012 0.000 1.159 250 Y CA 1.752 59.859 58.100 0.011 0.000 1.297 250 Y CB -0.432 38.030 38.460 0.002 0.000 0.974 250 Y HN 0.459 nan 8.280 nan 0.000 0.557 251 G N -0.694 108.182 108.800 0.127 0.000 2.130 251 G HA2 -0.237 3.724 3.960 0.000 0.000 0.216 251 G HA3 -0.237 3.724 3.960 0.000 0.000 0.216 251 G C -0.340 174.609 174.900 0.081 0.000 0.999 251 G CA -0.117 45.029 45.100 0.077 0.000 0.686 251 G HN 0.164 nan 8.290 nan 0.000 0.515 252 L N -0.658 120.634 121.223 0.116 0.000 2.456 252 L HA 0.535 4.876 4.340 0.000 0.000 0.257 252 L C -0.519 176.391 176.870 0.066 0.000 1.162 252 L CA -1.878 53.018 54.840 0.093 0.000 0.808 252 L CB 0.001 42.136 42.059 0.127 0.000 1.136 252 L HN -0.142 nan 8.230 nan 0.000 0.466 253 P HA 0.001 nan 4.420 nan 0.000 0.234 253 P C 0.229 177.543 177.300 0.023 0.000 1.167 253 P CA 0.301 63.411 63.100 0.016 0.000 0.763 253 P CB 0.058 31.765 31.700 0.012 0.000 0.835 254 I N 0.581 121.192 120.570 0.068 0.000 2.710 254 I HA 0.116 4.286 4.170 0.000 0.000 0.286 254 I C -2.148 174.018 176.117 0.081 0.000 1.181 254 I CA -2.491 58.860 61.300 0.086 0.000 1.430 254 I CB -0.150 37.931 38.000 0.134 0.000 1.367 254 I HN -0.141 nan 8.210 nan 0.000 0.577 255 P HA 0.116 nan 4.420 nan 0.000 0.271 255 P C -0.870 176.532 177.300 0.169 0.000 1.244 255 P CA -0.270 62.928 63.100 0.163 0.000 0.793 255 P CB 0.154 32.072 31.700 0.364 0.000 0.984 256 T N 0.944 115.602 114.554 0.172 0.000 2.888 256 T HA 0.357 4.707 4.350 0.000 0.000 0.301 256 T C 0.338 175.190 174.700 0.254 0.000 1.001 256 T CA -0.018 62.187 62.100 0.174 0.000 1.147 256 T CB 0.019 68.951 68.868 0.106 0.000 0.931 256 T HN 0.435 nan 8.240 nan 0.000 0.541 257 A N 2.803 125.723 122.820 0.167 0.000 2.302 257 A HA 0.595 4.915 4.320 0.000 0.000 0.285 257 A C 1.181 178.840 177.584 0.125 0.000 1.105 257 A CA -0.428 51.673 52.037 0.107 0.000 0.816 257 A CB 0.374 19.414 19.000 0.067 0.000 1.067 257 A HN 0.935 nan 8.150 nan 0.000 0.489 258 T N -2.235 112.362 114.554 0.071 0.000 3.332 258 T HA 0.433 4.784 4.350 0.000 0.000 0.304 258 T C 1.028 175.746 174.700 0.029 0.000 0.971 258 T CA 0.968 63.109 62.100 0.067 0.000 0.954 258 T CB -0.409 68.499 68.868 0.066 0.000 1.175 258 T HN 2.439 nan 8.240 nan 0.000 0.519 259 G N 0.991 109.805 108.800 0.022 0.000 2.258 259 G HA2 0.102 4.063 3.960 0.000 0.000 0.274 259 G HA3 0.102 4.063 3.960 0.000 0.000 0.274 259 G C 1.305 176.199 174.900 -0.011 0.000 1.021 259 G CA 0.696 45.806 45.100 0.017 0.000 0.798 259 G HN 1.950 nan 8.290 nan 0.000 0.507 260 G N -2.123 106.652 108.800 -0.043 0.000 2.179 260 G HA2 0.164 4.125 3.960 0.000 0.000 0.260 260 G HA3 0.164 4.125 3.960 0.000 0.000 0.260 260 G C 0.766 175.624 174.900 -0.070 0.000 0.977 260 G CA 1.195 46.253 45.100 -0.070 0.000 0.641 260 G HN 2.305 nan 8.290 nan 0.000 0.533 261 A N 0.358 123.154 122.820 -0.040 0.000 2.363 261 A HA 0.676 4.996 4.320 0.000 0.000 0.270 261 A C 0.657 178.219 177.584 -0.038 0.000 1.121 261 A CA 0.866 52.887 52.037 -0.026 0.000 0.800 261 A CB 0.462 19.466 19.000 0.007 0.000 1.052 261 A HN 0.683 nan 8.150 nan 0.000 0.493 262 T N 3.282 117.813 114.554 -0.040 0.000 2.761 262 T HA 0.273 4.623 4.350 0.000 0.000 0.296 262 T C 0.279 174.998 174.700 0.032 0.000 0.934 262 T CA 0.158 62.236 62.100 -0.036 0.000 1.091 262 T CB 0.398 69.236 68.868 -0.049 0.000 0.896 262 T HN 0.741 nan 8.240 nan 0.000 0.515 263 Q N 1.807 121.662 119.800 0.090 0.000 2.293 263 Q HA 0.518 4.858 4.340 0.000 0.000 0.216 263 Q C -0.378 175.714 176.000 0.153 0.000 1.003 263 Q CA -0.697 55.195 55.803 0.148 0.000 0.995 263 Q CB 1.238 30.117 28.738 0.234 0.000 1.172 263 Q HN 0.585 nan 8.270 nan 0.000 0.518 264 S N -0.464 115.332 115.700 0.159 0.000 2.438 264 S HA 0.655 5.125 4.470 0.000 0.000 0.316 264 S C -0.598 174.118 174.600 0.193 0.000 1.084 264 S CA -0.389 57.895 58.200 0.139 0.000 1.107 264 S CB 0.499 63.788 63.200 0.149 0.000 0.981 264 S HN 0.646 nan 8.310 nan 0.000 0.466 265 G N 3.045 111.918 108.800 0.122 0.000 2.454 265 G HA2 0.683 4.643 3.960 0.000 0.000 0.329 265 G HA3 0.683 4.643 3.960 0.000 0.000 0.329 265 G C -1.950 172.982 174.900 0.054 0.000 1.177 265 G CA -0.493 44.706 45.100 0.166 0.000 0.951 265 G HN 0.635 nan 8.290 nan 0.000 0.485 266 Y N -0.464 119.870 120.300 0.056 0.000 2.386 266 Y HA 0.636 5.186 4.550 0.000 0.000 0.334 266 Y C -0.201 175.743 175.900 0.073 0.000 1.002 266 Y CA -0.828 57.319 58.100 0.077 0.000 1.068 266 Y CB 2.466 40.964 38.460 0.064 0.000 1.203 266 Y HN 0.555 nan 8.280 nan 0.000 0.443 267 L N 1.806 123.171 121.223 0.238 0.000 2.466 267 L HA 0.770 5.110 4.340 0.000 0.000 0.258 267 L C -1.175 175.846 176.870 0.252 0.000 0.973 267 L CA -0.354 54.597 54.840 0.184 0.000 0.826 267 L CB 2.512 44.620 42.059 0.082 0.000 1.372 267 L HN 0.591 nan 8.230 nan 0.000 0.409 268 T N 4.669 119.339 114.554 0.194 0.000 2.758 268 T HA 0.496 4.847 4.350 0.000 0.000 0.285 268 T C -0.860 173.959 174.700 0.199 0.000 0.981 268 T CA -0.222 61.993 62.100 0.192 0.000 0.965 268 T CB 1.165 70.111 68.868 0.130 0.000 0.927 268 T HN 0.392 nan 8.240 nan 0.000 0.448 269 L N 4.569 125.940 121.223 0.248 0.000 2.296 269 L HA 0.511 4.851 4.340 0.000 0.000 0.286 269 L C -0.525 176.428 176.870 0.139 0.000 1.023 269 L CA -0.370 54.606 54.840 0.227 0.000 0.812 269 L CB 0.681 42.924 42.059 0.306 0.000 1.223 269 L HN 0.549 nan 8.230 nan 0.000 0.421 270 N N 6.171 124.976 118.700 0.174 0.000 2.546 270 N HA 0.391 5.131 4.740 0.000 0.000 0.238 270 N C -1.148 174.321 175.510 -0.067 0.000 0.984 270 N CA -0.546 52.555 53.050 0.085 0.000 0.935 270 N CB 0.968 39.544 38.487 0.148 0.000 1.122 270 N HN 0.533 nan 8.380 nan 0.000 0.510 271 L N 3.682 124.775 121.223 -0.216 0.000 2.313 271 L HA 0.336 4.676 4.340 0.000 0.000 0.282 271 L C -2.084 174.518 176.870 -0.446 0.000 1.092 271 L CA -1.820 52.696 54.840 -0.540 0.000 0.831 271 L CB 0.270 42.043 42.059 -0.478 0.000 1.159 271 L HN 0.193 nan 8.230 nan 0.000 0.442 272 P HA -0.036 nan 4.420 nan 0.000 0.265 272 P C -0.673 176.423 177.300 -0.340 0.000 1.187 272 P CA -0.205 62.601 63.100 -0.491 0.000 0.766 272 P CB 0.371 31.511 31.700 -0.933 0.000 0.820 273 E N 3.115 123.167 120.200 -0.247 0.000 2.390 273 E HA 0.355 4.706 4.350 0.000 0.000 0.261 273 E C -0.432 175.992 176.600 -0.293 0.000 1.076 273 E CA -0.540 55.674 56.400 -0.309 0.000 0.905 273 E CB 0.681 30.302 29.700 -0.132 0.000 0.984 273 E HN 0.343 nan 8.360 nan 0.000 0.427 274 M N 2.107 121.438 119.600 -0.449 0.000 2.602 274 M HA 0.393 4.873 4.480 0.000 0.000 0.312 274 M C -1.915 174.263 176.300 -0.203 0.000 1.181 274 M CA -0.730 54.408 55.300 -0.271 0.000 0.910 274 M CB 1.989 34.405 32.600 -0.306 0.000 1.723 274 M HN 0.665 nan 8.290 nan 0.000 0.459 275 W N 2.976 124.254 121.300 -0.035 0.000 3.042 275 W HA 0.464 5.124 4.660 0.000 0.000 0.337 275 W C -1.464 175.091 176.519 0.060 0.000 1.086 275 W CA -0.356 57.036 57.345 0.079 0.000 1.236 275 W CB 1.891 31.457 29.460 0.176 0.000 1.381 275 W HN 0.666 nan 8.180 nan 0.000 0.472 276 E N 2.525 122.928 120.200 0.338 0.000 2.340 276 E HA 0.583 4.933 4.350 0.000 0.000 0.273 276 E C -1.901 174.845 176.600 0.244 0.000 0.891 276 E CA -0.534 56.006 56.400 0.233 0.000 0.757 276 E CB 2.972 32.736 29.700 0.107 0.000 1.231 276 E HN 0.090 nan 8.360 nan 0.000 0.439 277 V N 3.101 123.143 119.914 0.213 0.000 2.525 277 V HA 0.453 4.573 4.120 0.000 0.000 0.299 277 V C -0.874 175.335 176.094 0.191 0.000 1.034 277 V CA -0.339 62.082 62.300 0.201 0.000 0.863 277 V CB 1.669 33.611 31.823 0.197 0.000 0.999 277 V HN 0.757 nan 8.190 nan 0.000 0.423 278 S N 3.156 118.951 115.700 0.159 0.000 2.632 278 S HA 0.982 5.452 4.470 0.000 0.000 0.289 278 S C -0.270 174.344 174.600 0.023 0.000 1.115 278 S CA -0.620 57.642 58.200 0.102 0.000 0.889 278 S CB 2.345 65.567 63.200 0.035 0.000 1.116 278 S HN 1.121 nan 8.310 nan 0.000 0.486 279 G N -0.110 108.525 108.800 -0.275 0.000 2.701 279 G HA2 0.562 4.522 3.960 0.000 0.000 0.300 279 G HA3 0.562 4.522 3.960 0.000 0.000 0.300 279 G C -2.182 172.208 174.900 -0.849 0.000 1.410 279 G CA -0.609 44.100 45.100 -0.653 0.000 1.014 279 G HN 0.673 nan 8.290 nan 0.000 0.509 280 Y N 2.005 121.883 120.300 -0.704 0.000 2.393 280 Y HA 0.634 5.184 4.550 0.000 0.000 0.341 280 Y C -0.555 175.171 175.900 -0.289 0.000 0.988 280 Y CA -1.281 56.581 58.100 -0.397 0.000 1.078 280 Y CB 1.927 40.235 38.460 -0.253 0.000 1.203 280 Y HN 0.426 nan 8.280 nan 0.000 0.453 281 N N 5.821 124.095 118.700 -0.711 0.000 2.581 281 N HA 0.158 4.898 4.740 0.000 0.000 0.279 281 N C -1.390 173.844 175.510 -0.460 0.000 1.124 281 N CA -0.723 52.068 53.050 -0.432 0.000 0.833 281 N CB 1.379 39.820 38.487 -0.076 0.000 1.338 281 N HN 0.462 nan 8.380 nan 0.000 0.533 282 R N 1.736 121.987 120.500 -0.416 0.000 2.347 282 R HA 0.214 4.554 4.340 0.000 0.000 0.304 282 R C 0.238 176.526 176.300 -0.021 0.000 1.072 282 R CA -0.068 55.937 56.100 -0.159 0.000 0.980 282 R CB 0.668 30.951 30.300 -0.029 0.000 0.986 282 R HN 0.334 nan 8.270 nan 0.000 0.448 283 V N 2.492 122.446 119.914 0.067 0.000 3.166 283 V HA 0.181 4.301 4.120 0.000 0.000 0.332 283 V C -0.365 175.807 176.094 0.129 0.000 1.434 283 V CA -0.229 62.121 62.300 0.083 0.000 1.121 283 V CB 0.024 31.892 31.823 0.074 0.000 1.062 283 V HN 0.804 nan 8.190 nan 0.000 0.489 284 D N -1.331 119.171 120.400 0.170 0.000 2.912 284 D HA 0.215 4.855 4.640 0.000 0.000 0.263 284 D C -2.591 173.827 176.300 0.196 0.000 1.152 284 D CA -0.580 53.542 54.000 0.203 0.000 0.728 284 D CB 1.511 42.505 40.800 0.323 0.000 1.337 284 D HN -0.213 nan 8.370 nan 0.000 0.435 285 P HA -0.072 nan 4.420 nan 0.000 0.221 285 P C 0.303 177.678 177.300 0.125 0.000 1.145 285 P CA 1.336 64.487 63.100 0.086 0.000 0.795 285 P CB 0.180 31.922 31.700 0.071 0.000 0.775 286 Q N -3.859 116.112 119.800 0.284 0.000 2.189 286 Q HA 0.111 4.451 4.340 0.000 0.000 0.223 286 Q C -0.576 175.539 176.000 0.192 0.000 0.828 286 Q CA -0.087 55.888 55.803 0.287 0.000 0.967 286 Q CB 0.468 29.394 28.738 0.313 0.000 1.139 286 Q HN 0.252 nan 8.270 nan 0.000 0.497 287 W N 0.421 121.950 121.300 0.381 0.000 2.957 287 W HA 0.688 5.348 4.660 0.000 0.000 0.336 287 W C -0.721 175.935 176.519 0.229 0.000 1.087 287 W CA -0.586 56.944 57.345 0.309 0.000 1.235 287 W CB 1.489 31.062 29.460 0.188 0.000 1.399 287 W HN -0.128 nan 8.180 nan 0.000 0.480 288 A N 3.335 126.398 122.820 0.406 0.000 2.479 288 A HA 0.937 5.257 4.320 0.000 0.000 0.296 288 A C -1.819 175.870 177.584 0.174 0.000 1.121 288 A CA -0.884 51.260 52.037 0.179 0.000 0.743 288 A CB 1.777 20.876 19.000 0.165 0.000 1.323 288 A HN 0.721 nan 8.150 nan 0.000 0.415 289 I N 1.410 121.991 120.570 0.018 0.000 2.569 289 I HA 0.458 4.629 4.170 0.000 0.000 0.290 289 I C -1.254 174.864 176.117 0.002 0.000 1.088 289 I CA -0.545 60.769 61.300 0.022 0.000 1.047 289 I CB 1.570 39.620 38.000 0.083 0.000 1.237 289 I HN 0.921 nan 8.210 nan 0.000 0.421 290 H N 5.493 124.560 119.070 -0.005 0.000 2.731 290 H HA 0.712 5.268 4.556 0.000 0.000 0.368 290 H C -1.701 173.588 175.328 -0.065 0.000 1.168 290 H CA -0.828 55.115 56.048 -0.174 0.000 1.181 290 H CB 1.692 31.449 29.762 -0.008 0.000 1.743 290 H HN 0.546 nan 8.280 nan 0.000 0.547 291 Y N -1.288 119.095 120.300 0.138 0.000 2.732 291 Y HA 0.534 5.084 4.550 0.000 0.000 0.342 291 Y C -1.073 174.891 175.900 0.105 0.000 1.203 291 Y CA -0.744 57.407 58.100 0.085 0.000 1.092 291 Y CB 0.747 39.238 38.460 0.051 0.000 1.345 291 Y HN 1.050 nan 8.280 nan 0.000 0.458 292 S N 1.089 116.972 115.700 0.304 0.000 2.703 292 S HA 0.841 5.312 4.470 0.000 0.000 0.273 292 S C -2.361 172.369 174.600 0.217 0.000 1.178 292 S CA -0.735 57.609 58.200 0.240 0.000 0.838 292 S CB 2.050 65.337 63.200 0.145 0.000 1.178 292 S HN 1.622 nan 8.310 nan 0.000 0.494 293 L N 0.663 122.009 121.223 0.205 0.000 2.661 293 L HA 0.829 5.169 4.340 0.000 0.000 0.263 293 L C -0.599 176.413 176.870 0.237 0.000 0.956 293 L CA 0.028 55.005 54.840 0.227 0.000 0.918 293 L CB 1.094 43.300 42.059 0.246 0.000 1.280 293 L HN 1.353 nan 8.230 nan 0.000 0.416 294 A N 3.882 126.830 122.820 0.213 0.000 2.281 294 A HA 0.801 5.121 4.320 0.000 0.000 0.329 294 A C -1.817 175.888 177.584 0.201 0.000 1.122 294 A CA -0.403 51.745 52.037 0.184 0.000 0.850 294 A CB 1.028 20.082 19.000 0.090 0.000 1.207 294 A HN 0.811 nan 8.150 nan 0.000 0.495 295 Y N 0.404 120.693 120.300 -0.018 0.000 2.332 295 Y HA 0.479 5.030 4.550 0.000 0.000 0.325 295 Y C -0.465 175.387 175.900 -0.079 0.000 1.054 295 Y CA -0.129 57.846 58.100 -0.208 0.000 1.119 295 Y CB 1.889 40.142 38.460 -0.345 0.000 1.168 295 Y HN 0.645 nan 8.280 nan 0.000 0.439 296 T N 3.304 117.638 114.554 -0.366 0.000 2.824 296 T HA 0.246 4.596 4.350 0.000 0.000 0.280 296 T C -0.005 174.437 174.700 -0.430 0.000 0.995 296 T CA -0.756 61.147 62.100 -0.328 0.000 1.009 296 T CB 1.106 69.745 68.868 -0.382 0.000 0.955 296 T HN 0.600 nan 8.240 nan 0.000 0.452 297 S N 1.875 117.437 115.700 -0.231 0.000 3.965 297 S HA 0.084 4.555 4.470 0.000 0.000 0.195 297 S C 0.672 175.253 174.600 -0.031 0.000 1.449 297 S CA -0.935 57.218 58.200 -0.079 0.000 0.965 297 S CB -0.700 62.567 63.200 0.112 0.000 1.459 297 S HN 0.827 nan 8.310 nan 0.000 0.476 298 W N 1.610 122.879 121.300 -0.052 0.000 2.480 298 W HA -0.100 4.560 4.660 0.000 0.000 0.257 298 W C 2.133 178.751 176.519 0.165 0.000 1.235 298 W CA 0.637 58.022 57.345 0.066 0.000 1.218 298 W CB -0.245 29.266 29.460 0.086 0.000 1.131 298 W HN 0.530 nan 8.180 nan 0.000 0.606 299 S N -0.419 115.465 115.700 0.306 0.000 2.442 299 S HA -0.224 4.246 4.470 0.000 0.000 0.236 299 S C 1.464 176.179 174.600 0.191 0.000 1.007 299 S CA 0.987 59.328 58.200 0.236 0.000 0.965 299 S CB -0.285 63.018 63.200 0.171 0.000 0.773 299 S HN 0.456 nan 8.310 nan 0.000 0.504 300 Q N -0.516 119.389 119.800 0.176 0.000 2.500 300 Q HA 0.065 4.405 4.340 0.000 0.000 0.213 300 Q C -0.262 175.855 176.000 0.195 0.000 0.974 300 Q CA 0.447 56.331 55.803 0.136 0.000 0.918 300 Q CB 0.039 28.822 28.738 0.075 0.000 0.980 300 Q HN 0.439 nan 8.270 nan 0.000 0.505 301 F N 0.906 120.896 119.950 0.067 0.000 2.293 301 F HA 0.209 4.736 4.527 0.000 0.000 0.370 301 F C 0.481 176.236 175.800 -0.076 0.000 1.090 301 F CA -0.405 57.600 58.000 0.009 0.000 1.133 301 F CB 0.866 39.931 39.000 0.108 0.000 1.360 301 F HN -0.165 nan 8.300 nan 0.000 0.489 302 Q N 3.058 122.633 119.800 -0.376 0.000 2.423 302 Q HA 0.144 4.484 4.340 0.000 0.000 0.231 302 Q C -0.356 175.270 176.000 -0.623 0.000 0.894 302 Q CA 0.599 56.161 55.803 -0.402 0.000 0.938 302 Q CB 0.744 29.393 28.738 -0.148 0.000 1.079 302 Q HN 0.828 nan 8.270 nan 0.000 0.552 303 Q N -1.029 118.403 119.800 -0.612 0.000 2.829 303 Q HA 0.527 4.867 4.340 0.000 0.000 0.296 303 Q C -1.767 174.052 176.000 -0.301 0.000 0.893 303 Q CA -0.626 54.888 55.803 -0.482 0.000 0.772 303 Q CB 0.581 29.178 28.738 -0.235 0.000 1.489 303 Q HN -0.068 nan 8.270 nan 0.000 0.420 304 L N 0.902 122.031 121.223 -0.158 0.000 2.319 304 L HA 0.661 5.001 4.340 0.000 0.000 0.281 304 L C -0.920 175.987 176.870 0.061 0.000 1.005 304 L CA -0.266 54.576 54.840 0.003 0.000 0.828 304 L CB 1.882 43.991 42.059 0.082 0.000 1.227 304 L HN 0.700 nan 8.230 nan 0.000 0.415 305 K N 2.747 123.183 120.400 0.061 0.000 2.502 305 K HA 0.828 5.148 4.320 0.000 0.000 0.254 305 K C -0.968 175.683 176.600 0.086 0.000 0.947 305 K CA -0.482 55.841 56.287 0.060 0.000 0.834 305 K CB 1.536 34.041 32.500 0.009 0.000 1.112 305 K HN 0.664 nan 8.250 nan 0.000 0.427 306 A N 3.317 126.202 122.820 0.109 0.000 2.276 306 A HA 0.440 4.760 4.320 0.000 0.000 0.300 306 A C -0.496 177.095 177.584 0.012 0.000 1.235 306 A CA -0.195 51.880 52.037 0.063 0.000 0.867 306 A CB 0.822 19.837 19.000 0.025 0.000 1.137 306 A HN 0.691 nan 8.150 nan 0.000 0.527 307 T N 1.579 116.180 114.554 0.078 0.000 2.912 307 T HA 0.591 4.941 4.350 0.000 0.000 0.288 307 T C 0.610 175.388 174.700 0.131 0.000 1.030 307 T CA -0.122 62.012 62.100 0.057 0.000 1.020 307 T CB 1.453 70.340 68.868 0.032 0.000 1.056 307 T HN 0.974 nan 8.240 nan 0.000 0.480 308 S N 0.291 116.024 115.700 0.056 0.000 2.669 308 S HA 0.237 4.707 4.470 0.000 0.000 0.270 308 S C 1.762 176.378 174.600 0.026 0.000 1.225 308 S CA 0.052 58.313 58.200 0.101 0.000 0.991 308 S CB 0.733 63.966 63.200 0.054 0.000 0.987 308 S HN 0.877 nan 8.310 nan 0.000 0.552 309 T N -1.369 113.239 114.554 0.088 0.000 2.946 309 T HA -0.099 4.251 4.350 0.000 0.000 0.271 309 T C 1.392 176.043 174.700 -0.083 0.000 1.104 309 T CA 1.277 63.361 62.100 -0.026 0.000 1.114 309 T CB -1.000 67.934 68.868 0.110 0.000 0.867 309 T HN 0.877 nan 8.240 nan 0.000 0.513 310 S N -0.381 115.295 115.700 -0.040 0.000 2.572 310 S HA 0.544 5.014 4.470 0.000 0.000 0.228 310 S C 1.735 176.302 174.600 -0.054 0.000 0.963 310 S CA 0.087 58.263 58.200 -0.040 0.000 0.939 310 S CB -0.258 62.935 63.200 -0.011 0.000 0.804 310 S HN 1.128 nan 8.310 nan 0.000 0.480 311 G N 1.051 109.801 108.800 -0.083 0.000 2.179 311 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 311 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 311 G C -0.233 174.640 174.900 -0.045 0.000 0.977 311 G CA 0.191 45.246 45.100 -0.075 0.000 0.641 311 G HN 0.572 nan 8.290 nan 0.000 0.533 312 D N 1.113 121.493 120.400 -0.033 0.000 2.345 312 D HA 0.396 5.036 4.640 0.000 0.000 0.247 312 D C 0.436 176.714 176.300 -0.036 0.000 1.108 312 D CA 0.484 54.467 54.000 -0.027 0.000 0.894 312 D CB 0.734 41.524 40.800 -0.017 0.000 1.203 312 D HN 0.074 nan 8.370 nan 0.000 0.430 313 T N 4.124 118.652 114.554 -0.044 0.000 2.814 313 T HA 0.090 4.440 4.350 0.000 0.000 0.297 313 T C 1.285 175.921 174.700 -0.107 0.000 0.956 313 T CA -0.641 61.421 62.100 -0.065 0.000 1.123 313 T CB 0.833 69.665 68.868 -0.060 0.000 0.902 313 T HN 0.210 nan 8.240 nan 0.000 0.528 314 L N 2.346 123.453 121.223 -0.194 0.000 2.388 314 L HA 0.490 4.830 4.340 0.000 0.000 0.209 314 L C 0.217 176.911 176.870 -0.294 0.000 1.061 314 L CA 0.866 55.462 54.840 -0.407 0.000 0.834 314 L CB -0.729 40.736 42.059 -0.990 0.000 1.029 314 L HN 0.580 nan 8.230 nan 0.000 0.473 315 F N -0.149 119.599 119.950 -0.336 0.000 2.631 315 F HA 0.608 5.136 4.527 0.000 0.000 0.308 315 F C -0.815 174.924 175.800 -0.102 0.000 1.097 315 F CA -0.567 57.331 58.000 -0.170 0.000 0.952 315 F CB 1.631 40.555 39.000 -0.127 0.000 1.307 315 F HN -0.074 nan 8.300 nan 0.000 0.450 316 Q N 4.664 123.955 119.800 -0.848 0.000 2.438 316 Q HA 0.340 4.680 4.340 0.000 0.000 0.272 316 Q C -2.213 173.405 176.000 -0.637 0.000 0.994 316 Q CA -0.911 54.599 55.803 -0.489 0.000 0.887 316 Q CB 2.330 30.920 28.738 -0.247 0.000 1.432 316 Q HN 0.653 nan 8.270 nan 0.000 0.392 317 K N 2.257 122.472 120.400 -0.307 0.000 2.565 317 K HA 0.221 4.541 4.320 0.000 0.000 0.251 317 K C -2.045 174.497 176.600 -0.097 0.000 0.956 317 K CA -0.505 55.667 56.287 -0.191 0.000 0.809 317 K CB 1.283 33.727 32.500 -0.094 0.000 1.267 317 K HN 0.861 nan 8.250 nan 0.000 0.438 318 H N 3.180 122.172 119.070 -0.131 0.000 2.690 318 H HA 0.233 4.789 4.556 0.000 0.000 0.314 318 H C 0.452 175.710 175.328 -0.117 0.000 1.069 318 H CA 0.318 56.292 56.048 -0.123 0.000 1.436 318 H CB 1.036 30.753 29.762 -0.075 0.000 1.462 318 H HN 0.521 nan 8.280 nan 0.000 0.511 319 E N 3.392 123.163 120.200 -0.715 0.000 2.152 319 E HA 0.117 4.467 4.350 0.000 0.000 0.195 319 E C 1.107 177.449 176.600 -0.429 0.000 0.934 319 E CA 0.773 56.836 56.400 -0.562 0.000 0.869 319 E CB -0.120 28.923 29.700 -1.094 0.000 0.842 319 E HN 0.976 nan 8.360 nan 0.000 0.472 320 G N 2.649 111.029 108.800 -0.701 0.000 2.350 320 G HA2 -0.281 3.679 3.960 0.000 0.000 0.298 320 G HA3 -0.281 3.679 3.960 0.000 0.000 0.298 320 G C 0.002 175.019 174.900 0.194 0.000 1.037 320 G CA 0.317 45.273 45.100 -0.239 0.000 1.074 320 G HN 0.145 nan 8.290 nan 0.000 0.511 321 F N -0.266 119.639 119.950 -0.076 0.000 2.403 321 F HA 0.507 5.034 4.527 0.000 0.000 0.320 321 F C 1.034 176.881 175.800 0.077 0.000 1.176 321 F CA -0.183 57.832 58.000 0.024 0.000 1.206 321 F CB 1.082 40.180 39.000 0.162 0.000 1.235 321 F HN 0.344 nan 8.300 nan 0.000 0.565 322 K N -0.196 120.332 120.400 0.213 0.000 2.400 322 K HA 0.389 4.709 4.320 0.000 0.000 0.246 322 K C -1.799 174.893 176.600 0.153 0.000 0.995 322 K CA -1.000 55.385 56.287 0.163 0.000 0.840 322 K CB 0.901 33.458 32.500 0.096 0.000 1.293 322 K HN 0.168 nan 8.250 nan 0.000 0.445 323 D N 0.355 120.807 120.400 0.088 0.000 2.423 323 D HA 0.420 5.061 4.640 0.000 0.000 0.238 323 D C -0.383 175.820 176.300 -0.161 0.000 1.142 323 D CA 0.305 54.234 54.000 -0.119 0.000 0.884 323 D CB 0.948 41.582 40.800 -0.277 0.000 1.199 323 D HN 0.768 nan 8.370 nan 0.000 0.438 324 A N 1.057 123.700 122.820 -0.294 0.000 2.593 324 A HA 0.668 4.988 4.320 0.000 0.000 0.290 324 A C -1.641 175.845 177.584 -0.164 0.000 1.126 324 A CA -0.750 51.238 52.037 -0.081 0.000 0.695 324 A CB 0.973 19.981 19.000 0.013 0.000 1.290 324 A HN 0.407 nan 8.150 nan 0.000 0.414 325 Y N -0.292 120.023 120.300 0.024 0.000 2.621 325 Y HA 0.813 5.363 4.550 0.000 0.000 0.334 325 Y C 0.503 176.431 175.900 0.048 0.000 1.074 325 Y CA -0.660 57.502 58.100 0.103 0.000 1.149 325 Y CB 1.642 40.218 38.460 0.193 0.000 1.302 325 Y HN 0.751 nan 8.280 nan 0.000 0.501 326 R N 1.885 122.530 120.500 0.241 0.000 2.538 326 R HA 0.556 4.896 4.340 0.000 0.000 0.292 326 R C -2.207 174.180 176.300 0.145 0.000 1.008 326 R CA -0.529 55.632 56.100 0.100 0.000 0.896 326 R CB 1.287 31.594 30.300 0.011 0.000 1.187 326 R HN 0.669 nan 8.270 nan 0.000 0.440 327 I N 3.055 123.705 120.570 0.134 0.000 2.465 327 I HA 0.627 4.797 4.170 0.000 0.000 0.291 327 I C -0.854 175.320 176.117 0.094 0.000 1.014 327 I CA -0.402 60.985 61.300 0.145 0.000 1.093 327 I CB 1.752 39.855 38.000 0.172 0.000 1.267 327 I HN 0.850 nan 8.210 nan 0.000 0.431 328 A N 7.291 130.169 122.820 0.096 0.000 2.498 328 A HA 0.883 5.203 4.320 0.000 0.000 0.298 328 A C -1.805 175.854 177.584 0.126 0.000 1.075 328 A CA -0.600 51.479 52.037 0.071 0.000 0.714 328 A CB 2.230 21.237 19.000 0.012 0.000 1.299 328 A HN 0.667 nan 8.150 nan 0.000 0.407 329 L N 1.333 122.614 121.223 0.098 0.000 2.580 329 L HA 0.738 5.079 4.340 0.000 0.000 0.266 329 L C -0.348 176.524 176.870 0.003 0.000 0.955 329 L CA 0.072 54.969 54.840 0.096 0.000 0.886 329 L CB 1.692 43.807 42.059 0.093 0.000 1.263 329 L HN 1.162 nan 8.230 nan 0.000 0.406 330 G N 1.240 109.943 108.800 -0.162 0.000 2.694 330 G HA2 0.705 4.665 3.960 0.000 0.000 0.290 330 G HA3 0.705 4.665 3.960 0.000 0.000 0.290 330 G C -1.236 173.174 174.900 -0.818 0.000 1.386 330 G CA -0.205 44.700 45.100 -0.325 0.000 0.872 330 G HN 0.574 nan 8.290 nan 0.000 0.475 331 T N -2.141 112.203 114.554 -0.351 0.000 2.921 331 T HA 0.691 5.042 4.350 0.000 0.000 0.297 331 T C -0.597 174.225 174.700 0.204 0.000 1.013 331 T CA -0.569 61.485 62.100 -0.077 0.000 0.990 331 T CB 1.864 70.826 68.868 0.158 0.000 1.023 331 T HN 0.457 nan 8.240 nan 0.000 0.447 332 T N 3.426 118.172 114.554 0.321 0.000 2.824 332 T HA 0.490 4.840 4.350 0.000 0.000 0.280 332 T C -1.580 172.955 174.700 -0.274 0.000 0.995 332 T CA -0.496 61.591 62.100 -0.021 0.000 1.009 332 T CB 0.759 69.505 68.868 -0.203 0.000 0.955 332 T HN 0.691 nan 8.240 nan 0.000 0.452 333 Y N 3.417 123.353 120.300 -0.607 0.000 2.447 333 Y HA 0.444 4.994 4.550 0.000 0.000 0.325 333 Y C -1.506 174.071 175.900 -0.538 0.000 0.976 333 Y CA -2.113 55.462 58.100 -0.875 0.000 1.280 333 Y CB 0.113 37.842 38.460 -1.218 0.000 1.104 333 Y HN 0.605 nan 8.280 nan 0.000 0.486 334 Y N 7.332 127.362 120.300 -0.450 0.000 2.640 334 Y HA 0.060 4.610 4.550 0.000 0.000 0.355 334 Y C 0.925 176.503 175.900 -0.537 0.000 1.088 334 Y CA -0.038 57.834 58.100 -0.379 0.000 1.443 334 Y CB -0.399 37.940 38.460 -0.202 0.000 1.224 334 Y HN 0.772 nan 8.280 nan 0.000 0.516 335 Y N 3.320 123.233 120.300 -0.645 0.000 2.271 335 Y HA -0.191 4.359 4.550 0.000 0.000 0.244 335 Y C 1.215 177.045 175.900 -0.117 0.000 1.040 335 Y CA 1.644 59.449 58.100 -0.491 0.000 1.040 335 Y CB -0.008 38.407 38.460 -0.074 0.000 1.009 335 Y HN 0.633 nan 8.280 nan 0.000 0.478 336 D N -1.976 118.380 120.400 -0.072 0.000 2.723 336 D HA 0.120 4.760 4.640 0.000 0.000 0.247 336 D C 0.443 176.730 176.300 -0.022 0.000 1.134 336 D CA 0.110 54.038 54.000 -0.120 0.000 1.099 336 D CB 0.347 41.060 40.800 -0.145 0.000 1.287 336 D HN 0.182 nan 8.370 nan 0.000 0.634 337 D N -0.365 120.009 120.400 -0.042 0.000 2.106 337 D HA -0.146 4.494 4.640 0.000 0.000 0.191 337 D C 1.652 177.852 176.300 -0.168 0.000 0.997 337 D CA 1.496 55.443 54.000 -0.088 0.000 0.834 337 D CB -0.086 40.666 40.800 -0.080 0.000 0.956 337 D HN 0.314 nan 8.370 nan 0.000 0.448 338 N N -0.810 117.783 118.700 -0.177 0.000 2.250 338 N HA -0.056 4.684 4.740 0.000 0.000 0.181 338 N C 0.001 175.114 175.510 -0.662 0.000 1.017 338 N CA 0.612 53.344 53.050 -0.529 0.000 0.866 338 N CB 0.033 38.237 38.487 -0.473 0.000 0.985 338 N HN 0.251 nan 8.380 nan 0.000 0.429 339 W N 0.917 122.161 121.300 -0.093 0.000 2.570 339 W HA 0.443 5.103 4.660 0.000 0.000 0.337 339 W C -0.258 176.046 176.519 -0.358 0.000 1.067 339 W CA -0.319 56.911 57.345 -0.190 0.000 1.229 339 W CB 1.305 30.790 29.460 0.042 0.000 1.355 339 W HN -0.355 nan 8.180 nan 0.000 0.555 340 T N 2.388 116.623 114.554 -0.532 0.000 3.041 340 T HA 0.568 4.918 4.350 0.000 0.000 0.321 340 T C -1.429 172.693 174.700 -0.962 0.000 1.184 340 T CA -0.785 60.957 62.100 -0.596 0.000 1.050 340 T CB 0.931 69.563 68.868 -0.392 0.000 1.159 340 T HN 0.065 nan 8.240 nan 0.000 0.469 341 F N 1.741 121.583 119.950 -0.180 0.000 2.577 341 F HA 0.820 5.347 4.527 0.000 0.000 0.318 341 F C 0.479 176.221 175.800 -0.096 0.000 1.065 341 F CA -1.140 56.817 58.000 -0.072 0.000 0.929 341 F CB 2.034 41.045 39.000 0.019 0.000 1.237 341 F HN 0.550 nan 8.300 nan 0.000 0.468 342 R N -0.471 120.109 120.500 0.134 0.000 2.781 342 R HA 0.951 5.292 4.340 0.000 0.000 0.269 342 R C -1.765 174.607 176.300 0.121 0.000 1.025 342 R CA -0.942 55.215 56.100 0.094 0.000 0.914 342 R CB 2.234 32.554 30.300 0.033 0.000 1.236 342 R HN 0.595 nan 8.270 nan 0.000 0.465 343 T N -0.729 113.894 114.554 0.117 0.000 2.886 343 T HA 0.664 5.014 4.350 0.000 0.000 0.330 343 T C -1.278 173.473 174.700 0.086 0.000 1.488 343 T CA -0.379 61.783 62.100 0.104 0.000 1.054 343 T CB 2.057 70.991 68.868 0.110 0.000 1.348 343 T HN 0.943 nan 8.240 nan 0.000 0.489 344 G N 0.717 109.570 108.800 0.089 0.000 2.692 344 G HA2 0.790 4.750 3.960 0.000 0.000 0.291 344 G HA3 0.790 4.750 3.960 0.000 0.000 0.291 344 G C -1.991 172.980 174.900 0.118 0.000 1.423 344 G CA -0.547 44.600 45.100 0.078 0.000 0.843 344 G HN 0.759 nan 8.290 nan 0.000 0.486 345 I N 0.200 120.839 120.570 0.115 0.000 2.686 345 I HA 0.725 4.895 4.170 0.000 0.000 0.295 345 I C 0.027 176.235 176.117 0.152 0.000 1.114 345 I CA -0.808 60.593 61.300 0.168 0.000 1.038 345 I CB 2.315 40.406 38.000 0.152 0.000 1.238 345 I HN 0.864 nan 8.210 nan 0.000 0.420 346 A N 4.801 127.753 122.820 0.220 0.000 2.588 346 A HA 0.903 5.223 4.320 0.000 0.000 0.290 346 A C -2.044 175.701 177.584 0.267 0.000 1.136 346 A CA -0.473 51.644 52.037 0.133 0.000 0.681 346 A CB 2.109 20.994 19.000 -0.192 0.000 1.282 346 A HN 0.609 nan 8.150 nan 0.000 0.421 347 F N 1.205 121.148 119.950 -0.012 0.000 2.670 347 F HA 0.527 5.054 4.527 0.000 0.000 0.332 347 F C -2.119 173.611 175.800 -0.117 0.000 1.179 347 F CA -0.691 57.224 58.000 -0.143 0.000 1.076 347 F CB 1.736 40.601 39.000 -0.225 0.000 1.322 347 F HN 0.587 nan 8.300 nan 0.000 0.515 348 D N 4.372 124.133 120.400 -1.065 0.000 2.593 348 D HA 0.243 4.883 4.640 0.000 0.000 0.251 348 D C -0.973 174.767 176.300 -0.932 0.000 1.140 348 D CA -0.493 53.081 54.000 -0.710 0.000 0.855 348 D CB 1.862 42.508 40.800 -0.257 0.000 1.267 348 D HN 0.392 nan 8.370 nan 0.000 0.532 349 D N 0.353 120.431 120.400 -0.538 0.000 2.368 349 D HA 0.114 4.754 4.640 0.000 0.000 0.240 349 D C -0.409 175.741 176.300 -0.250 0.000 1.169 349 D CA 0.001 53.840 54.000 -0.268 0.000 0.906 349 D CB 1.208 42.041 40.800 0.055 0.000 1.187 349 D HN 0.216 nan 8.370 nan 0.000 0.435 350 S N 1.727 117.288 115.700 -0.232 0.000 2.537 350 S HA 0.370 4.840 4.470 0.000 0.000 0.275 350 S C -1.914 172.475 174.600 -0.352 0.000 1.272 350 S CA -1.276 56.733 58.200 -0.318 0.000 1.050 350 S CB 1.402 64.426 63.200 -0.293 0.000 0.961 350 S HN 0.242 nan 8.310 nan 0.000 0.496 351 P HA 0.092 nan 4.420 nan 0.000 0.241 351 P C -0.595 176.263 177.300 -0.736 0.000 1.191 351 P CA 0.295 63.018 63.100 -0.628 0.000 0.771 351 P CB 0.090 31.063 31.700 -1.212 0.000 0.929 352 V N 1.640 121.067 119.914 -0.810 0.000 2.334 352 V HA 0.234 4.355 4.120 0.000 0.000 0.267 352 V C -2.230 173.698 176.094 -0.276 0.000 1.040 352 V CA -2.188 59.697 62.300 -0.693 0.000 0.866 352 V CB 0.570 31.965 31.823 -0.714 0.000 1.019 352 V HN -0.065 nan 8.190 nan 0.000 0.468 353 P HA 0.042 nan 4.420 nan 0.000 0.258 353 P C 0.423 177.716 177.300 -0.011 0.000 1.187 353 P CA 0.160 63.241 63.100 -0.031 0.000 0.767 353 P CB 0.476 32.197 31.700 0.035 0.000 0.770 354 A N 4.871 127.686 122.820 -0.009 0.000 3.270 354 A HA -0.001 4.319 4.320 0.000 0.000 0.271 354 A C 0.856 178.461 177.584 0.036 0.000 2.082 354 A CA 0.786 52.830 52.037 0.011 0.000 1.509 354 A CB -1.324 17.686 19.000 0.017 0.000 0.851 354 A HN 0.699 nan 8.150 nan 0.000 0.589 355 Q N -2.310 117.519 119.800 0.049 0.000 1.267 355 Q HA 0.036 4.376 4.340 0.000 0.000 0.125 355 Q C -0.022 176.031 176.000 0.089 0.000 0.717 355 Q CA 0.651 56.494 55.803 0.067 0.000 0.605 355 Q CB -1.090 27.683 28.738 0.059 0.000 1.080 355 Q HN 0.499 nan 8.270 nan 0.000 0.319 356 N N -0.003 118.752 118.700 0.092 0.000 2.143 356 N HA 0.265 5.005 4.740 0.000 0.000 0.222 356 N C -0.581 175.002 175.510 0.123 0.000 1.264 356 N CA -0.447 52.684 53.050 0.135 0.000 0.897 356 N CB 0.753 39.341 38.487 0.168 0.000 1.092 356 N HN 0.062 nan 8.380 nan 0.000 0.516 357 R N 1.222 121.768 120.500 0.077 0.000 2.756 357 R HA 0.118 4.459 4.340 0.000 0.000 0.264 357 R C 0.151 176.503 176.300 0.086 0.000 1.026 357 R CA 0.456 56.590 56.100 0.057 0.000 1.121 357 R CB 0.598 30.916 30.300 0.031 0.000 0.999 357 R HN 0.075 nan 8.270 nan 0.000 0.449 358 S N 0.456 116.197 115.700 0.069 0.000 2.627 358 S HA 0.332 4.802 4.470 0.000 0.000 0.283 358 S C 0.831 175.413 174.600 -0.029 0.000 1.127 358 S CA -1.047 57.178 58.200 0.043 0.000 0.863 358 S CB 1.092 64.346 63.200 0.089 0.000 1.121 358 S HN 0.723 nan 8.310 nan 0.000 0.479 359 I N -1.408 119.074 120.570 -0.147 0.000 3.059 359 I HA 0.138 4.308 4.170 0.000 0.000 0.270 359 I C 2.057 178.229 176.117 0.091 0.000 1.238 359 I CA 0.801 62.013 61.300 -0.147 0.000 1.478 359 I CB -0.283 37.421 38.000 -0.493 0.000 1.097 359 I HN 0.612 nan 8.210 nan 0.000 0.455 360 S N 1.642 117.388 115.700 0.077 0.000 2.402 360 S HA 0.120 4.591 4.470 0.000 0.000 0.229 360 S C 1.165 175.837 174.600 0.121 0.000 1.021 360 S CA 0.708 58.996 58.200 0.147 0.000 0.974 360 S CB -0.281 62.983 63.200 0.107 0.000 0.800 360 S HN 0.502 nan 8.310 nan 0.000 0.484 361 I N 2.308 122.944 120.570 0.111 0.000 2.697 361 I HA 0.311 4.481 4.170 0.000 0.000 0.279 361 I C -2.805 173.341 176.117 0.049 0.000 1.171 361 I CA -2.147 59.224 61.300 0.118 0.000 1.135 361 I CB 1.597 39.738 38.000 0.234 0.000 1.445 361 I HN -0.014 nan 8.210 nan 0.000 0.541 362 P HA 0.084 nan 4.420 nan 0.000 0.263 362 P C -0.852 176.416 177.300 -0.054 0.000 1.276 362 P CA 0.398 63.484 63.100 -0.024 0.000 0.986 362 P CB 0.164 31.841 31.700 -0.039 0.000 1.105 363 D N 2.045 122.397 120.400 -0.080 0.000 2.646 363 D HA 0.365 5.006 4.640 0.000 0.000 0.245 363 D C -0.746 175.468 176.300 -0.144 0.000 1.099 363 D CA -0.462 53.456 54.000 -0.138 0.000 0.849 363 D CB 1.442 42.112 40.800 -0.216 0.000 1.448 363 D HN 0.280 nan 8.370 nan 0.000 0.489 364 Q N 1.359 121.068 119.800 -0.150 0.000 2.693 364 Q HA 0.476 4.816 4.340 0.000 0.000 0.306 364 Q C -1.222 174.673 176.000 -0.174 0.000 0.969 364 Q CA -1.057 54.672 55.803 -0.125 0.000 0.757 364 Q CB 0.982 29.680 28.738 -0.067 0.000 1.494 364 Q HN 0.186 nan 8.270 nan 0.000 0.459 365 D N 1.062 121.377 120.400 -0.143 0.000 2.382 365 D HA 0.239 4.879 4.640 0.000 0.000 0.245 365 D C -0.547 175.555 176.300 -0.329 0.000 1.120 365 D CA 0.234 54.052 54.000 -0.304 0.000 0.890 365 D CB 0.736 41.462 40.800 -0.124 0.000 1.201 365 D HN 0.292 nan 8.370 nan 0.000 0.433 366 R N 1.287 121.448 120.500 -0.565 0.000 2.670 366 R HA 0.539 4.880 4.340 0.000 0.000 0.289 366 R C -0.801 175.251 176.300 -0.413 0.000 0.965 366 R CA -0.803 55.084 56.100 -0.355 0.000 0.899 366 R CB 1.370 31.516 30.300 -0.255 0.000 1.173 366 R HN 0.224 nan 8.270 nan 0.000 0.456 367 F N 1.452 121.370 119.950 -0.054 0.000 2.445 367 F HA 0.361 4.888 4.527 0.000 0.000 0.348 367 F C -0.535 175.372 175.800 0.179 0.000 1.125 367 F CA -0.946 57.166 58.000 0.187 0.000 0.983 367 F CB 0.751 39.869 39.000 0.197 0.000 1.198 367 F HN 0.355 nan 8.300 nan 0.000 0.436 368 W N 4.091 125.472 121.300 0.135 0.000 2.215 368 W HA 0.645 5.305 4.660 0.001 0.000 0.342 368 W C -0.716 175.878 176.519 0.125 0.000 1.237 368 W CA -0.793 56.599 57.345 0.077 0.000 1.283 368 W CB 0.636 30.129 29.460 0.056 0.000 1.131 368 W HN 0.284 nan 8.180 nan 0.000 0.606 369 L N 2.793 124.210 121.223 0.325 0.000 2.680 369 L HA 0.389 4.730 4.340 0.000 0.000 0.260 369 L C -0.582 176.402 176.870 0.189 0.000 0.975 369 L CA -0.074 54.908 54.840 0.237 0.000 0.920 369 L CB 0.589 42.776 42.059 0.213 0.000 1.234 369 L HN 0.400 nan 8.230 nan 0.000 0.429 370 S N 2.819 118.630 115.700 0.186 0.000 2.634 370 S HA 1.046 5.516 4.470 0.000 0.000 0.296 370 S C -0.579 174.093 174.600 0.120 0.000 1.104 370 S CA -0.251 58.040 58.200 0.152 0.000 0.920 370 S CB 2.241 65.539 63.200 0.164 0.000 1.111 370 S HN 0.993 nan 8.310 nan 0.000 0.493 371 A N 0.001 122.890 122.820 0.116 0.000 2.539 371 A HA 1.011 5.331 4.320 0.000 0.000 0.296 371 A C -0.166 177.481 177.584 0.104 0.000 1.073 371 A CA -0.415 51.691 52.037 0.116 0.000 0.700 371 A CB 1.457 20.534 19.000 0.128 0.000 1.296 371 A HN 1.910 nan 8.150 nan 0.000 0.405 372 G N -0.782 108.082 108.800 0.105 0.000 2.632 372 G HA2 0.666 4.626 3.960 0.000 0.000 0.292 372 G HA3 0.666 4.626 3.960 0.000 0.000 0.292 372 G C -1.004 173.940 174.900 0.073 0.000 1.465 372 G CA 0.350 45.491 45.100 0.068 0.000 0.824 372 G HN 1.316 nan 8.290 nan 0.000 0.509 373 T N -1.076 113.492 114.554 0.024 0.000 2.906 373 T HA 0.801 5.151 4.350 0.000 0.000 0.295 373 T C -0.852 173.750 174.700 -0.163 0.000 1.075 373 T CA -0.316 61.735 62.100 -0.082 0.000 1.005 373 T CB 2.057 70.980 68.868 0.091 0.000 1.136 373 T HN 0.599 nan 8.240 nan 0.000 0.498 374 T N 3.347 117.730 114.554 -0.285 0.000 2.879 374 T HA 0.444 4.794 4.350 0.000 0.000 0.290 374 T C -1.900 172.576 174.700 -0.374 0.000 0.993 374 T CA -0.379 61.555 62.100 -0.278 0.000 0.975 374 T CB 0.816 69.524 68.868 -0.266 0.000 0.981 374 T HN 0.565 nan 8.240 nan 0.000 0.439 375 Y N 3.167 123.129 120.300 -0.563 0.000 2.356 375 Y HA 0.636 5.186 4.550 0.000 0.000 0.334 375 Y C -0.260 175.214 175.900 -0.710 0.000 0.958 375 Y CA -1.151 56.414 58.100 -0.892 0.000 1.196 375 Y CB 0.473 38.258 38.460 -1.124 0.000 1.137 375 Y HN 0.784 nan 8.280 nan 0.000 0.485 376 A N 5.749 127.895 122.820 -1.123 0.000 2.366 376 A HA 0.370 4.690 4.320 0.000 0.000 0.272 376 A C -0.289 176.693 177.584 -1.003 0.000 1.135 376 A CA -0.334 51.244 52.037 -0.765 0.000 0.804 376 A CB -0.050 18.674 19.000 -0.459 0.000 1.064 376 A HN 0.905 nan 8.150 nan 0.000 0.499 377 F N 1.002 120.653 119.950 -0.500 0.000 2.262 377 F HA 0.064 4.591 4.527 0.000 0.000 0.292 377 F C 1.084 176.764 175.800 -0.200 0.000 1.081 377 F CA 1.366 59.183 58.000 -0.305 0.000 1.355 377 F CB 0.076 39.036 39.000 -0.067 0.000 1.069 377 F HN 0.705 nan 8.300 nan 0.000 0.506 378 N N -2.001 116.725 118.700 0.043 0.000 2.776 378 N HA 0.068 4.808 4.740 0.000 0.000 0.215 378 N C -0.204 175.281 175.510 -0.042 0.000 1.347 378 N CA -0.421 52.626 53.050 -0.004 0.000 1.323 378 N CB -0.612 37.904 38.487 0.048 0.000 1.547 378 N HN 0.126 nan 8.380 nan 0.000 0.582 379 K N -1.890 118.460 120.400 -0.083 0.000 3.580 379 K HA -0.284 4.036 4.320 0.000 0.000 0.288 379 K C -0.276 176.243 176.600 -0.135 0.000 1.160 379 K CA 2.155 58.380 56.287 -0.104 0.000 1.053 379 K CB -1.171 31.275 32.500 -0.091 0.000 1.362 379 K HN 0.366 nan 8.250 nan 0.000 0.436 380 D N -0.570 119.751 120.400 -0.131 0.000 2.455 380 D HA 0.244 4.885 4.640 0.000 0.000 0.228 380 D C 0.258 176.417 176.300 -0.235 0.000 1.070 380 D CA 0.944 54.766 54.000 -0.298 0.000 0.881 380 D CB 0.729 41.360 40.800 -0.282 0.000 1.087 380 D HN 0.396 nan 8.370 nan 0.000 0.498 381 A N 0.200 123.039 122.820 0.031 0.000 2.475 381 A HA 0.729 5.049 4.320 0.000 0.000 0.301 381 A C -0.628 177.116 177.584 0.267 0.000 1.059 381 A CA -0.426 51.718 52.037 0.178 0.000 0.710 381 A CB 1.707 20.789 19.000 0.137 0.000 1.288 381 A HN 0.020 nan 8.150 nan 0.000 0.408 382 S N -0.468 115.402 115.700 0.283 0.000 2.588 382 S HA 0.751 5.221 4.470 0.000 0.000 0.269 382 S C -1.519 173.179 174.600 0.164 0.000 1.157 382 S CA -0.412 57.929 58.200 0.235 0.000 0.824 382 S CB 1.177 64.366 63.200 -0.018 0.000 1.126 382 S HN 2.130 nan 8.310 nan 0.000 0.464 383 V N 1.052 120.973 119.914 0.011 0.000 2.709 383 V HA 0.651 4.772 4.120 0.000 0.000 0.308 383 V C -1.925 174.026 176.094 -0.238 0.000 1.062 383 V CA -0.479 61.675 62.300 -0.243 0.000 0.901 383 V CB 1.875 33.493 31.823 -0.341 0.000 1.003 383 V HN 1.031 nan 8.190 nan 0.000 0.425 384 D N 4.630 124.873 120.400 -0.262 0.000 2.248 384 D HA 0.626 5.267 4.640 0.000 0.000 0.246 384 D C -0.919 175.256 176.300 -0.209 0.000 1.027 384 D CA -0.056 53.820 54.000 -0.206 0.000 0.853 384 D CB 2.310 43.003 40.800 -0.178 0.000 1.243 384 D HN 0.421 nan 8.370 nan 0.000 0.462 385 V N 0.658 120.476 119.914 -0.160 0.000 2.577 385 V HA 0.777 4.898 4.120 0.000 0.000 0.303 385 V C 0.475 176.494 176.094 -0.126 0.000 1.042 385 V CA -0.810 61.395 62.300 -0.158 0.000 0.872 385 V CB 1.908 33.716 31.823 -0.025 0.000 0.998 385 V HN 0.641 nan 8.190 nan 0.000 0.423 386 G N 2.361 111.038 108.800 -0.206 0.000 2.533 386 G HA2 0.784 4.744 3.960 0.000 0.000 0.304 386 G HA3 0.784 4.744 3.960 0.000 0.000 0.304 386 G C -1.628 173.263 174.900 -0.015 0.000 1.263 386 G CA -0.792 44.243 45.100 -0.107 0.000 0.964 386 G HN 0.627 nan 8.290 nan 0.000 0.479 387 V N -0.187 119.786 119.914 0.099 0.000 2.932 387 V HA 0.790 4.910 4.120 0.000 0.000 0.307 387 V C -0.428 175.776 176.094 0.183 0.000 1.147 387 V CA -0.728 61.708 62.300 0.227 0.000 0.951 387 V CB 1.947 33.969 31.823 0.332 0.000 1.031 387 V HN 0.951 nan 8.190 nan 0.000 0.426 388 S N 2.447 118.251 115.700 0.173 0.000 2.556 388 S HA 0.756 5.226 4.470 0.000 0.000 0.271 388 S C -2.249 172.273 174.600 -0.130 0.000 1.135 388 S CA -0.416 57.831 58.200 0.078 0.000 0.858 388 S CB 1.686 64.978 63.200 0.154 0.000 1.114 388 S HN 0.800 nan 8.310 nan 0.000 0.468 389 Y N 3.659 123.724 120.300 -0.392 0.000 2.331 389 Y HA 0.672 5.222 4.550 0.000 0.000 0.334 389 Y C -0.952 174.687 175.900 -0.434 0.000 0.960 389 Y CA -0.706 56.966 58.100 -0.712 0.000 1.130 389 Y CB 1.374 39.281 38.460 -0.922 0.000 1.164 389 Y HN 0.648 nan 8.280 nan 0.000 0.458 390 M N 8.370 127.307 119.600 -1.105 0.000 2.023 390 M HA 0.226 4.706 4.480 0.000 0.000 0.325 390 M C -0.894 174.910 176.300 -0.827 0.000 0.963 390 M CA -0.529 54.242 55.300 -0.882 0.000 0.928 390 M CB 0.564 32.642 32.600 -0.870 0.000 1.429 390 M HN 0.724 nan 8.290 nan 0.000 0.404 391 H N 1.252 119.880 119.070 -0.737 0.000 2.595 391 H HA 0.940 5.496 4.556 0.000 0.000 0.346 391 H C -0.882 174.402 175.328 -0.073 0.000 1.181 391 H CA -0.570 55.239 56.048 -0.399 0.000 1.242 391 H CB 1.745 31.380 29.762 -0.212 0.000 1.652 391 H HN 0.678 nan 8.280 nan 0.000 0.548 392 G N 0.236 108.815 108.800 -0.368 0.000 2.749 392 G HA2 0.298 4.258 3.960 0.000 0.000 0.300 392 G HA3 0.298 4.258 3.960 0.000 0.000 0.300 392 G C -1.416 173.427 174.900 -0.095 0.000 1.352 392 G CA -0.810 44.148 45.100 -0.236 0.000 0.789 392 G HN 0.656 nan 8.290 nan 0.000 0.509 393 Q N 0.204 120.024 119.800 0.034 0.000 2.243 393 Q HA 0.598 4.938 4.340 0.000 0.000 0.252 393 Q C 0.090 176.115 176.000 0.042 0.000 0.909 393 Q CA -0.179 55.658 55.803 0.057 0.000 0.922 393 Q CB 1.100 29.907 28.738 0.115 0.000 1.215 393 Q HN 0.459 nan 8.270 nan 0.000 0.427 394 S N 2.017 117.744 115.700 0.046 0.000 2.564 394 S HA 0.509 4.980 4.470 0.000 0.000 0.278 394 S C -0.347 174.282 174.600 0.049 0.000 1.333 394 S CA -0.502 57.726 58.200 0.046 0.000 1.048 394 S CB 0.567 63.800 63.200 0.054 0.000 0.900 394 S HN 0.563 nan 8.310 nan 0.000 0.505 395 V N -0.234 119.709 119.914 0.049 0.000 3.074 395 V HA 0.788 4.908 4.120 0.000 0.000 0.314 395 V C -1.109 175.031 176.094 0.077 0.000 1.117 395 V CA -1.289 61.042 62.300 0.053 0.000 1.014 395 V CB 1.685 33.528 31.823 0.033 0.000 1.057 395 V HN 0.530 nan 8.190 nan 0.000 0.438 396 K N 1.846 122.296 120.400 0.083 0.000 2.164 396 K HA 0.806 5.126 4.320 0.000 0.000 0.258 396 K C -0.988 175.691 176.600 0.132 0.000 0.951 396 K CA -0.405 55.950 56.287 0.113 0.000 0.844 396 K CB 1.560 34.115 32.500 0.093 0.000 1.099 396 K HN 0.761 nan 8.250 nan 0.000 0.435 397 I N 2.384 123.077 120.570 0.206 0.000 2.499 397 I HA 0.318 4.489 4.170 0.000 0.000 0.288 397 I C -0.776 175.541 176.117 0.332 0.000 1.048 397 I CA -0.801 60.642 61.300 0.237 0.000 1.062 397 I CB 1.816 39.941 38.000 0.209 0.000 1.238 397 I HN 0.376 nan 8.210 nan 0.000 0.426 398 N N 6.099 124.939 118.700 0.233 0.000 2.626 398 N HA 0.279 5.019 4.740 0.000 0.000 0.242 398 N C -1.045 174.598 175.510 0.222 0.000 1.005 398 N CA -0.315 52.860 53.050 0.209 0.000 0.905 398 N CB 2.069 40.626 38.487 0.117 0.000 1.128 398 N HN 0.647 nan 8.380 nan 0.000 0.512 399 E N 1.202 121.602 120.200 0.333 0.000 2.224 399 E HA 0.512 4.862 4.350 0.000 0.000 0.265 399 E C 0.530 177.319 176.600 0.315 0.000 0.878 399 E CA -0.616 55.966 56.400 0.302 0.000 0.759 399 E CB 1.345 31.243 29.700 0.330 0.000 1.164 399 E HN 0.593 nan 8.360 nan 0.000 0.414 400 G N 5.043 113.952 108.800 0.182 0.000 2.574 400 G HA2 -0.264 3.696 3.960 0.000 0.000 0.282 400 G HA3 -0.264 3.696 3.960 0.000 0.000 0.282 400 G C -1.499 173.375 174.900 -0.044 0.000 1.257 400 G CA 0.025 45.186 45.100 0.102 0.000 0.956 400 G HN 0.627 nan 8.290 nan 0.000 0.560 401 P HA 0.203 nan 4.420 nan 0.000 0.255 401 P C -0.374 176.595 177.300 -0.552 0.000 1.301 401 P CA 0.545 63.375 63.100 -0.449 0.000 0.817 401 P CB -0.106 31.255 31.700 -0.566 0.000 1.259 402 Y N 0.016 120.253 120.300 -0.105 0.000 2.457 402 Y HA 0.481 5.031 4.550 0.000 0.000 0.333 402 Y C 0.937 176.631 175.900 -0.343 0.000 1.119 402 Y CA -0.796 57.104 58.100 -0.334 0.000 1.143 402 Y CB 1.502 39.610 38.460 -0.586 0.000 1.230 402 Y HN -0.210 nan 8.280 nan 0.000 0.469 403 Q N 2.817 122.424 119.800 -0.321 0.000 2.320 403 Q HA 0.455 4.795 4.340 0.000 0.000 0.268 403 Q C -1.713 174.140 176.000 -0.244 0.000 1.023 403 Q CA -0.493 55.219 55.803 -0.152 0.000 0.744 403 Q CB 1.588 30.290 28.738 -0.060 0.000 1.246 403 Q HN 0.534 nan 8.270 nan 0.000 0.462 404 F N 0.183 120.201 119.950 0.114 0.000 2.639 404 F HA 0.555 5.082 4.527 0.000 0.000 0.339 404 F C 0.135 175.989 175.800 0.091 0.000 1.071 404 F CA -1.101 56.965 58.000 0.109 0.000 0.994 404 F CB 1.508 40.584 39.000 0.127 0.000 1.341 404 F HN 0.324 nan 8.300 nan 0.000 0.498 405 E N 0.358 120.753 120.200 0.324 0.000 2.246 405 E HA 0.477 4.827 4.350 0.000 0.000 0.266 405 E C -1.625 175.077 176.600 0.170 0.000 0.880 405 E CA -0.421 56.095 56.400 0.193 0.000 0.762 405 E CB 1.855 31.639 29.700 0.140 0.000 1.180 405 E HN 0.546 nan 8.360 nan 0.000 0.416 406 S N 3.364 119.134 115.700 0.117 0.000 2.503 406 S HA 0.549 5.020 4.470 0.000 0.000 0.301 406 S C -1.312 173.317 174.600 0.049 0.000 1.087 406 S CA -0.637 57.608 58.200 0.074 0.000 1.042 406 S CB 1.080 64.304 63.200 0.040 0.000 1.043 406 S HN 0.552 nan 8.310 nan 0.000 0.489 407 E N 1.755 121.977 120.200 0.036 0.000 2.367 407 E HA 0.805 5.155 4.350 0.000 0.000 0.273 407 E C -0.468 176.135 176.600 0.005 0.000 0.903 407 E CA -1.087 55.330 56.400 0.028 0.000 0.764 407 E CB 1.429 31.156 29.700 0.046 0.000 1.252 407 E HN 0.762 nan 8.360 nan 0.000 0.446 408 G N 1.309 110.105 108.800 -0.007 0.000 2.752 408 G HA2 0.475 4.435 3.960 0.000 0.000 0.298 408 G HA3 0.475 4.435 3.960 0.000 0.000 0.298 408 G C -1.510 173.354 174.900 -0.060 0.000 1.434 408 G CA -0.938 44.142 45.100 -0.033 0.000 1.004 408 G HN 0.665 nan 8.290 nan 0.000 0.560 409 K N 0.151 120.522 120.400 -0.049 0.000 2.349 409 K HA 0.949 5.269 4.320 0.000 0.000 0.243 409 K C -0.774 175.741 176.600 -0.142 0.000 1.058 409 K CA -1.007 55.208 56.287 -0.120 0.000 0.871 409 K CB 2.649 35.174 32.500 0.042 0.000 1.337 409 K HN 1.526 nan 8.250 nan 0.000 0.469 410 A N 0.267 122.922 122.820 -0.275 0.000 2.577 410 A HA 0.524 4.844 4.320 0.000 0.000 0.297 410 A C -2.459 174.983 177.584 -0.236 0.000 1.060 410 A CA -0.848 51.079 52.037 -0.183 0.000 0.697 410 A CB 0.728 19.572 19.000 -0.261 0.000 1.281 410 A HN 0.657 nan 8.150 nan 0.000 0.402 411 W N 1.869 123.152 121.300 -0.028 0.000 2.573 411 W HA 0.682 5.343 4.660 0.000 0.000 0.326 411 W C -0.614 175.901 176.519 -0.007 0.000 1.049 411 W CA -0.418 56.962 57.345 0.057 0.000 1.220 411 W CB 1.845 31.374 29.460 0.115 0.000 1.373 411 W HN 0.456 nan 8.180 nan 0.000 0.507 412 L N 4.454 125.808 121.223 0.217 0.000 2.362 412 L HA 0.536 4.876 4.340 0.000 0.000 0.275 412 L C -1.085 175.967 176.870 0.304 0.000 0.998 412 L CA -0.948 53.985 54.840 0.155 0.000 0.820 412 L CB 1.234 43.316 42.059 0.038 0.000 1.270 412 L HN 0.329 nan 8.230 nan 0.000 0.415 413 F N 1.743 121.773 119.950 0.133 0.000 2.529 413 F HA 0.812 5.339 4.527 0.000 0.000 0.320 413 F C -0.123 175.694 175.800 0.029 0.000 1.118 413 F CA -0.469 57.607 58.000 0.128 0.000 0.915 413 F CB 2.200 41.311 39.000 0.185 0.000 1.161 413 F HN 0.426 nan 8.300 nan 0.000 0.445 414 G N 2.618 110.921 108.800 -0.827 0.000 2.667 414 G HA2 0.597 4.558 3.960 0.000 0.000 0.298 414 G HA3 0.597 4.558 3.960 0.000 0.000 0.298 414 G C -1.858 172.624 174.900 -0.697 0.000 1.377 414 G CA -0.853 43.856 45.100 -0.652 0.000 0.964 414 G HN 0.661 nan 8.290 nan 0.000 0.493 415 T N 1.583 115.884 114.554 -0.421 0.000 2.916 415 T HA 0.576 4.927 4.350 0.000 0.000 0.298 415 T C -0.706 173.960 174.700 -0.057 0.000 1.031 415 T CA -0.800 61.157 62.100 -0.239 0.000 0.993 415 T CB 1.798 70.620 68.868 -0.077 0.000 1.045 415 T HN 0.436 nan 8.240 nan 0.000 0.454 416 N N 1.109 119.749 118.700 -0.101 0.000 2.242 416 N HA 0.569 5.309 4.740 0.000 0.000 0.292 416 N C -1.767 173.700 175.510 -0.072 0.000 1.125 416 N CA -0.458 52.613 53.050 0.035 0.000 0.783 416 N CB 2.146 40.626 38.487 -0.011 0.000 1.558 416 N HN 0.355 nan 8.380 nan 0.000 0.472 417 F N 1.014 121.002 119.950 0.064 0.000 2.482 417 F HA 0.445 4.972 4.527 0.000 0.000 0.331 417 F C 0.017 175.882 175.800 0.109 0.000 1.115 417 F CA -0.658 57.408 58.000 0.110 0.000 0.955 417 F CB 1.249 40.330 39.000 0.136 0.000 1.136 417 F HN 0.260 nan 8.300 nan 0.000 0.452 418 N N 1.897 120.745 118.700 0.247 0.000 2.272 418 N HA 0.557 5.297 4.740 0.000 0.000 0.305 418 N C -1.961 173.717 175.510 0.279 0.000 1.103 418 N CA -0.837 52.340 53.050 0.211 0.000 0.791 418 N CB 2.243 40.783 38.487 0.088 0.000 1.356 418 N HN 0.547 nan 8.380 nan 0.000 0.486 419 Y N 0.713 121.086 120.300 0.122 0.000 2.479 419 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 419 Y C -1.528 174.274 175.900 -0.163 0.000 1.055 419 Y CA -0.922 57.153 58.100 -0.041 0.000 1.023 419 Y CB 1.331 39.737 38.460 -0.089 0.000 1.287 419 Y HN 0.704 nan 8.280 nan 0.000 0.447 420 A N 4.845 127.081 122.820 -0.972 0.000 2.311 420 A HA 0.835 5.155 4.320 0.000 0.000 0.334 420 A C -1.784 175.149 177.584 -1.085 0.000 1.139 420 A CA -0.429 51.198 52.037 -0.683 0.000 0.830 420 A CB 0.602 19.382 19.000 -0.366 0.000 1.234 420 A HN 0.594 nan 8.150 nan 0.000 0.483 421 F N -0.470 119.341 119.950 -0.232 0.000 2.541 421 F HA 0.464 4.991 4.527 0.000 0.000 0.331 421 F C 0.887 176.577 175.800 -0.183 0.000 1.057 421 F CA -0.314 57.594 58.000 -0.152 0.000 0.975 421 F CB 1.105 40.072 39.000 -0.056 0.000 1.246 421 F HN 0.814 nan 8.300 nan 0.000 0.484 422 H N -1.142 117.969 119.070 0.068 0.000 2.948 422 H HA 0.039 4.595 4.556 0.000 0.000 0.351 422 H C -0.190 175.090 175.328 -0.081 0.000 1.079 422 H CA -0.283 55.751 56.048 -0.022 0.000 1.407 422 H CB 0.007 29.755 29.762 -0.022 0.000 1.373 422 H HN 0.709 nan 8.280 nan 0.000 0.605 423 H N 4.135 123.218 119.070 0.023 0.000 3.026 423 H HA 0.014 4.570 4.556 0.000 0.000 0.289 423 H C -0.261 175.132 175.328 0.109 0.000 1.022 423 H CA -0.807 55.242 56.048 0.002 0.000 1.477 423 H CB 0.145 29.936 29.762 0.048 0.000 1.510 423 H HN 0.657 nan 8.280 nan 0.000 0.535 424 H N 3.657 122.942 119.070 0.358 0.000 2.707 424 H HA -0.062 4.494 4.556 0.000 0.000 0.359 424 H C 0.080 175.476 175.328 0.114 0.000 1.113 424 H CA -0.044 56.158 56.048 0.257 0.000 1.422 424 H CB 0.472 30.352 29.762 0.197 0.000 1.443 424 H HN 0.714 nan 8.280 nan 0.000 0.591 425 H N 2.672 121.814 119.070 0.119 0.000 2.929 425 H HA 0.126 4.682 4.556 0.000 0.000 0.317 425 H C -0.379 174.960 175.328 0.019 0.000 1.031 425 H CA 0.116 56.112 56.048 -0.088 0.000 1.466 425 H CB -0.127 29.586 29.762 -0.082 0.000 1.482 425 H HN 0.766 nan 8.280 nan 0.000 0.561 426 H N 2.343 121.053 119.070 -0.600 0.000 3.046 426 H HA 0.385 4.942 4.556 0.000 0.000 0.361 426 H C -1.159 173.888 175.328 -0.470 0.000 1.235 426 H CA -0.997 54.813 56.048 -0.396 0.000 1.146 426 H CB 0.575 30.314 29.762 -0.039 0.000 1.859 426 H HN 0.567 nan 8.280 nan 0.000 0.548 427 H N 0.000 119.094 119.070 0.041 0.000 2.539 427 H HA 0.000 4.556 4.556 0.000 0.000 0.296 427 H CA 0.000 56.083 56.048 0.058 0.000 1.023 427 H CB 0.000 29.782 29.762 0.033 0.000 1.292 427 H HN 0.000 nan 8.280 nan 0.000 0.496