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 1b5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRGLSRRVQA MKPSATVAVN AKALELRRQG VDLVALTAGE PDFDTPEHVK DATA SEQUENCE EAARRALAQG KTKYAPPAGI PELREALAEK FRRENGLSVT PEETIVTVGG DATA SEQUENCE SQALFNLFQA ILDPGDEVIV LSPYWVSYPE MVRFAGGVVV EVETLPEEGF DATA SEQUENCE VPDPERVRRA ITPRTKALVV NSPNNPTGAV YPKEVLEALA RLAVEHDFYL DATA SEQUENCE VSDEIYEHLL YEGEHFSPGR VAPEHTLTVN GAAKAFAMTG WRIGYACGPK DATA SEQUENCE EVIKAMASVS RQSTTSPDTI AQWATLEALT NQEASRAFVE MAREAYRRRR DATA SEQUENCE DLLLEGLTAL GLKAVRPSGA FYVLMDTSPI APDEVRAAER LLEAGVAVVP DATA SEQUENCE GTDFAAFGHV RLSYATSEEN LRKALERFAR VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 R N 0.469 120.971 120.500 0.002 0.000 2.720 2 R HA 0.956 5.296 4.340 0.000 0.000 0.272 2 R C -0.351 175.951 176.300 0.003 0.000 0.991 2 R CA -0.286 55.816 56.100 0.004 0.000 1.010 2 R CB 1.842 32.144 30.300 0.004 0.000 1.141 2 R HN 1.071 nan 8.270 nan 0.000 0.494 3 G N 0.804 109.607 108.800 0.005 0.000 2.333 3 G HA2 0.066 4.026 3.960 0.000 0.000 0.330 3 G HA3 0.066 4.026 3.960 0.000 0.000 0.330 3 G C -1.429 173.475 174.900 0.007 0.000 1.465 3 G CA -1.082 44.021 45.100 0.005 0.000 0.996 3 G HN 0.352 nan 8.290 nan 0.000 0.655 4 L N 0.976 122.203 121.223 0.008 0.000 2.418 4 L HA 0.566 4.906 4.340 0.000 0.000 0.265 4 L C 1.554 178.426 176.870 0.004 0.000 1.143 4 L CA -0.469 54.377 54.840 0.011 0.000 0.809 4 L CB 1.385 43.454 42.059 0.017 0.000 1.124 4 L HN 0.866 nan 8.230 nan 0.000 0.456 5 S N 1.159 116.860 115.700 0.003 0.000 2.603 5 S HA 0.227 4.697 4.470 0.000 0.000 0.268 5 S C 0.944 175.529 174.600 -0.026 0.000 1.317 5 S CA -0.611 57.578 58.200 -0.017 0.000 1.012 5 S CB 1.135 64.318 63.200 -0.028 0.000 0.926 5 S HN 0.600 nan 8.310 nan 0.000 0.539 6 R N 1.134 121.607 120.500 -0.045 0.000 2.096 6 R HA -0.107 4.233 4.340 0.000 0.000 0.235 6 R C 2.615 178.875 176.300 -0.068 0.000 1.127 6 R CA 1.715 57.787 56.100 -0.048 0.000 0.968 6 R CB -0.445 29.823 30.300 -0.053 0.000 0.861 6 R HN 0.879 nan 8.270 nan 0.000 0.440 7 R N 0.228 120.648 120.500 -0.134 0.000 2.120 7 R HA -0.063 4.277 4.340 0.000 0.000 0.234 7 R C 1.900 178.153 176.300 -0.078 0.000 1.123 7 R CA 1.417 57.378 56.100 -0.233 0.000 0.975 7 R CB -0.623 29.331 30.300 -0.577 0.000 0.866 7 R HN 0.038 nan 8.270 nan 0.000 0.446 8 V N 1.022 120.942 119.914 0.009 0.000 2.649 8 V HA -0.080 4.040 4.120 0.000 0.000 0.248 8 V C 2.068 178.208 176.094 0.077 0.000 1.054 8 V CA 1.402 63.781 62.300 0.132 0.000 1.073 8 V CB 0.016 31.921 31.823 0.138 0.000 0.699 8 V HN 0.411 nan 8.190 nan 0.000 0.463 9 Q N -0.574 119.246 119.800 0.033 0.000 2.245 9 Q HA -0.004 4.336 4.340 0.000 0.000 0.201 9 Q C 2.279 178.290 176.000 0.019 0.000 0.955 9 Q CA 1.190 57.005 55.803 0.021 0.000 0.870 9 Q CB -0.171 28.571 28.738 0.007 0.000 0.945 9 Q HN 0.674 nan 8.270 nan 0.000 0.461 10 A N 0.827 123.656 122.820 0.016 0.000 1.969 10 A HA -0.083 4.238 4.320 0.000 0.000 0.218 10 A C 1.097 178.697 177.584 0.027 0.000 1.169 10 A CA 0.488 52.532 52.037 0.012 0.000 0.635 10 A CB -0.377 18.619 19.000 -0.006 0.000 0.810 10 A HN 0.276 nan 8.150 nan 0.000 0.445 11 M N 1.023 120.654 119.600 0.053 0.000 2.260 11 M HA 0.069 4.549 4.480 0.000 0.000 0.348 11 M C 0.282 176.592 176.300 0.018 0.000 1.342 11 M CA 0.714 56.041 55.300 0.045 0.000 1.040 11 M CB 0.324 32.961 32.600 0.061 0.000 1.810 11 M HN 0.185 nan 8.290 nan 0.000 0.453 12 K N 3.326 123.730 120.400 0.006 0.000 2.209 12 K HA 0.568 4.888 4.320 0.000 0.000 0.238 12 K C -1.926 174.670 176.600 -0.007 0.000 1.028 12 K CA -1.397 54.891 56.287 0.002 0.000 0.935 12 K CB 0.219 32.724 32.500 0.008 0.000 1.162 12 K HN 0.508 nan 8.250 nan 0.000 0.485 13 P HA 0.097 nan 4.420 nan 0.000 0.278 13 P C -1.136 176.154 177.300 -0.017 0.000 1.266 13 P CA -0.481 62.613 63.100 -0.010 0.000 0.807 13 P CB 1.359 33.059 31.700 -0.000 0.000 1.094 14 S N -0.859 114.825 115.700 -0.026 0.000 2.482 14 S HA 0.533 5.003 4.470 0.000 0.000 0.303 14 S C 0.906 175.497 174.600 -0.014 0.000 1.091 14 S CA -0.186 57.991 58.200 -0.038 0.000 1.057 14 S CB 1.072 64.231 63.200 -0.070 0.000 1.031 14 S HN 0.550 nan 8.310 nan 0.000 0.485 15 A N 3.960 126.778 122.820 -0.003 0.000 2.066 15 A HA 0.092 4.412 4.320 0.000 0.000 0.218 15 A C 2.062 179.658 177.584 0.021 0.000 1.157 15 A CA 1.709 53.759 52.037 0.022 0.000 0.670 15 A CB -1.226 17.803 19.000 0.048 0.000 0.804 15 A HN 0.817 nan 8.150 nan 0.000 0.453 16 T N -0.543 114.013 114.554 0.003 0.000 2.674 16 T HA -0.119 4.231 4.350 0.000 0.000 0.265 16 T C 1.870 176.577 174.700 0.011 0.000 1.039 16 T CA 1.706 63.814 62.100 0.013 0.000 1.150 16 T CB -0.304 68.555 68.868 -0.014 0.000 0.864 16 T HN 0.124 nan 8.240 nan 0.000 0.427 17 V N 1.435 121.346 119.914 -0.006 0.000 2.392 17 V HA -0.190 3.930 4.120 0.000 0.000 0.249 17 V C 2.729 178.826 176.094 0.006 0.000 1.059 17 V CA 1.867 64.165 62.300 -0.005 0.000 1.051 17 V CB -0.966 30.847 31.823 -0.017 0.000 0.658 17 V HN 0.540 nan 8.190 nan 0.000 0.455 18 A N -0.887 121.939 122.820 0.009 0.000 1.929 18 A HA -0.105 4.215 4.320 0.000 0.000 0.216 18 A C 2.294 179.891 177.584 0.021 0.000 1.176 18 A CA 1.747 53.793 52.037 0.015 0.000 0.628 18 A CB -0.405 18.605 19.000 0.017 0.000 0.816 18 A HN 0.349 nan 8.150 nan 0.000 0.444 19 V N 0.743 120.673 119.914 0.027 0.000 2.719 19 V HA -0.130 3.990 4.120 0.000 0.000 0.252 19 V C 2.285 178.398 176.094 0.031 0.000 1.065 19 V CA 1.642 63.962 62.300 0.033 0.000 1.086 19 V CB -0.755 31.095 31.823 0.045 0.000 0.700 19 V HN 0.619 nan 8.190 nan 0.000 0.467 20 N N 0.550 119.267 118.700 0.028 0.000 2.381 20 N HA -0.091 4.649 4.740 0.000 0.000 0.182 20 N C 1.801 177.323 175.510 0.020 0.000 1.025 20 N CA 1.333 54.398 53.050 0.027 0.000 0.888 20 N CB 0.157 38.658 38.487 0.024 0.000 0.965 20 N HN 0.471 nan 8.380 nan 0.000 0.438 21 A N 1.350 124.180 122.820 0.017 0.000 1.835 21 A HA -0.171 4.149 4.320 0.000 0.000 0.215 21 A C 2.212 179.805 177.584 0.015 0.000 1.199 21 A CA 1.663 53.708 52.037 0.014 0.000 0.615 21 A CB -0.720 18.287 19.000 0.012 0.000 0.838 21 A HN 0.346 nan 8.150 nan 0.000 0.444 22 K N -0.400 120.011 120.400 0.018 0.000 2.074 22 K HA -0.167 4.153 4.320 0.000 0.000 0.209 22 K C 2.068 178.679 176.600 0.019 0.000 1.048 22 K CA 1.444 57.742 56.287 0.019 0.000 0.926 22 K CB -0.343 32.170 32.500 0.022 0.000 0.713 22 K HN 0.393 nan 8.250 nan 0.000 0.444 23 A N 0.814 123.647 122.820 0.022 0.000 1.972 23 A HA -0.090 4.230 4.320 0.000 0.000 0.219 23 A C 2.019 179.613 177.584 0.017 0.000 1.169 23 A CA 1.142 53.192 52.037 0.022 0.000 0.635 23 A CB -0.368 18.648 19.000 0.028 0.000 0.810 23 A HN 0.324 nan 8.150 nan 0.000 0.446 24 L N -0.994 120.238 121.223 0.015 0.000 2.179 24 L HA -0.085 4.255 4.340 0.000 0.000 0.208 24 L C 2.531 179.407 176.870 0.010 0.000 1.096 24 L CA 1.396 56.244 54.840 0.012 0.000 0.779 24 L CB -0.280 41.785 42.059 0.011 0.000 0.922 24 L HN 0.632 nan 8.230 nan 0.000 0.443 25 E N 0.748 120.955 120.200 0.010 0.000 2.208 25 E HA -0.162 4.188 4.350 0.000 0.000 0.193 25 E C 2.138 178.743 176.600 0.008 0.000 0.988 25 E CA 0.791 57.196 56.400 0.009 0.000 0.828 25 E CB 0.117 29.822 29.700 0.009 0.000 0.763 25 E HN 0.501 nan 8.360 nan 0.000 0.478 26 L N -0.143 121.086 121.223 0.010 0.000 2.162 26 L HA 0.063 4.403 4.340 0.000 0.000 0.205 26 L C 2.679 179.553 176.870 0.006 0.000 1.086 26 L CA 0.539 55.384 54.840 0.009 0.000 0.778 26 L CB -0.395 41.670 42.059 0.011 0.000 0.928 26 L HN 0.036 nan 8.230 nan 0.000 0.446 27 R N 0.147 120.651 120.500 0.007 0.000 2.096 27 R HA -0.179 4.161 4.340 0.000 0.000 0.235 27 R C 2.403 178.706 176.300 0.004 0.000 1.127 27 R CA 1.236 57.340 56.100 0.005 0.000 0.968 27 R CB -0.240 30.064 30.300 0.006 0.000 0.861 27 R HN 0.132 nan 8.270 nan 0.000 0.440 28 R N 1.845 122.348 120.500 0.005 0.000 2.075 28 R HA -0.117 4.223 4.340 0.000 0.000 0.230 28 R C 1.052 177.354 176.300 0.003 0.000 1.140 28 R CA 1.805 57.908 56.100 0.004 0.000 0.928 28 R CB -0.407 29.896 30.300 0.004 0.000 0.834 28 R HN 0.282 nan 8.270 nan 0.000 0.429 29 Q N 0.203 120.006 119.800 0.004 0.000 3.047 29 Q HA 0.136 4.476 4.340 0.000 0.000 0.273 29 Q C 0.247 176.249 176.000 0.002 0.000 1.243 29 Q CA 0.556 56.361 55.803 0.003 0.000 0.929 29 Q CB -0.431 28.309 28.738 0.004 0.000 1.721 29 Q HN 0.593 nan 8.270 nan 0.000 0.471 30 G N 0.291 109.092 108.800 0.001 0.000 2.180 30 G HA2 -0.304 3.656 3.960 0.000 0.000 0.263 30 G HA3 -0.304 3.656 3.960 0.000 0.000 0.263 30 G C 0.181 175.081 174.900 -0.000 0.000 0.989 30 G CA 0.333 45.433 45.100 0.000 0.000 0.692 30 G HN 0.454 nan 8.290 nan 0.000 0.526 31 V N 0.215 120.129 119.914 0.000 0.000 2.607 31 V HA 0.498 4.619 4.120 0.000 0.000 0.289 31 V C 0.346 176.438 176.094 -0.003 0.000 1.053 31 V CA -0.404 61.896 62.300 -0.001 0.000 0.996 31 V CB 1.845 33.669 31.823 0.002 0.000 0.995 31 V HN 0.325 nan 8.190 nan 0.000 0.476 32 D N 3.897 124.293 120.400 -0.007 0.000 2.317 32 D HA 0.479 5.119 4.640 0.000 0.000 0.234 32 D C -0.786 175.505 176.300 -0.015 0.000 1.112 32 D CA -0.060 53.933 54.000 -0.011 0.000 0.840 32 D CB 0.642 41.433 40.800 -0.015 0.000 1.078 32 D HN 0.413 nan 8.370 nan 0.000 0.486 33 L N 3.354 124.570 121.223 -0.013 0.000 2.365 33 L HA 0.506 4.846 4.340 0.000 0.000 0.273 33 L C -0.457 176.400 176.870 -0.021 0.000 1.000 33 L CA -1.358 53.474 54.840 -0.015 0.000 0.819 33 L CB 2.190 44.248 42.059 -0.002 0.000 1.284 33 L HN 0.121 nan 8.230 nan 0.000 0.418 34 V N 2.157 122.050 119.914 -0.036 0.000 2.407 34 V HA 0.514 4.635 4.120 0.000 0.000 0.278 34 V C 0.406 176.489 176.094 -0.019 0.000 1.037 34 V CA -0.523 61.752 62.300 -0.040 0.000 0.900 34 V CB 1.480 33.258 31.823 -0.076 0.000 0.983 34 V HN 0.842 nan 8.190 nan 0.000 0.459 35 A N 6.010 128.830 122.820 -0.001 0.000 2.260 35 A HA 0.754 5.074 4.320 0.000 0.000 0.308 35 A C -0.122 177.486 177.584 0.040 0.000 1.254 35 A CA -0.357 51.694 52.037 0.024 0.000 0.874 35 A CB 0.249 19.265 19.000 0.026 0.000 1.153 35 A HN 0.876 nan 8.150 nan 0.000 0.527 36 L N 3.333 124.599 121.223 0.072 0.000 3.168 36 L HA 0.179 4.519 4.340 0.000 0.000 0.277 36 L C 1.243 178.194 176.870 0.135 0.000 1.308 36 L CA 0.202 55.106 54.840 0.107 0.000 0.976 36 L CB 0.241 42.386 42.059 0.144 0.000 1.383 36 L HN 0.926 nan 8.230 nan 0.000 0.572 37 T N -4.094 110.532 114.554 0.120 0.000 3.001 37 T HA 0.264 4.614 4.350 0.000 0.000 0.251 37 T C 1.026 175.836 174.700 0.185 0.000 1.040 37 T CA 0.169 62.356 62.100 0.144 0.000 0.985 37 T CB 0.394 69.329 68.868 0.112 0.000 1.011 37 T HN 0.214 nan 8.240 nan 0.000 0.509 38 A N 1.167 124.083 122.820 0.160 0.000 2.580 38 A HA 0.498 4.818 4.320 0.000 0.000 0.244 38 A C 1.374 179.175 177.584 0.363 0.000 1.045 38 A CA 0.263 52.406 52.037 0.175 0.000 0.761 38 A CB -0.365 18.662 19.000 0.044 0.000 0.962 38 A HN 0.608 nan 8.150 nan 0.000 0.512 39 G N 1.775 110.808 108.800 0.388 0.000 3.502 39 G HA2 0.438 4.398 3.960 0.000 0.000 0.267 39 G HA3 0.438 4.398 3.960 0.000 0.000 0.267 39 G C 0.139 175.388 174.900 0.582 0.000 1.090 39 G CA 0.388 45.845 45.100 0.594 0.000 0.795 39 G HN 0.939 nan 8.290 nan 0.000 0.535 40 E N 0.027 120.457 120.200 0.384 0.000 2.383 40 E HA 0.477 4.828 4.350 0.000 0.000 0.275 40 E C -3.214 173.379 176.600 -0.011 0.000 0.918 40 E CA -2.338 54.236 56.400 0.290 0.000 0.764 40 E CB 1.820 31.646 29.700 0.211 0.000 1.252 40 E HN -0.161 nan 8.360 nan 0.000 0.449 41 P HA -0.017 nan 4.420 nan 0.000 0.267 41 P C 0.023 177.340 177.300 0.028 0.000 1.200 41 P CA 0.076 63.206 63.100 0.050 0.000 0.772 41 P CB 0.519 32.457 31.700 0.396 0.000 0.855 42 D N 1.659 121.999 120.400 -0.099 0.000 2.289 42 D HA -0.061 4.579 4.640 0.000 0.000 0.207 42 D C 0.394 176.595 176.300 -0.165 0.000 0.966 42 D CA 0.473 54.362 54.000 -0.185 0.000 0.868 42 D CB -0.324 40.288 40.800 -0.314 0.000 0.943 42 D HN 0.239 nan 8.370 nan 0.000 0.514 43 F N 1.804 121.817 119.950 0.104 0.000 2.496 43 F HA 0.165 4.692 4.527 0.000 0.000 0.344 43 F C 1.272 177.191 175.800 0.198 0.000 1.155 43 F CA -0.378 57.726 58.000 0.173 0.000 1.302 43 F CB 0.329 39.499 39.000 0.283 0.000 1.159 43 F HN -0.237 nan 8.300 nan 0.000 0.595 44 D N 0.084 120.705 120.400 0.369 0.000 2.348 44 D HA 0.083 4.723 4.640 0.000 0.000 0.249 44 D C -0.147 176.278 176.300 0.209 0.000 1.110 44 D CA -0.272 53.876 54.000 0.246 0.000 0.967 44 D CB 1.215 42.125 40.800 0.183 0.000 1.139 44 D HN 0.536 nan 8.370 nan 0.000 0.466 45 T N 0.866 115.502 114.554 0.136 0.000 2.916 45 T HA 0.259 4.609 4.350 0.000 0.000 0.303 45 T C -2.226 172.381 174.700 -0.155 0.000 1.025 45 T CA -1.218 60.845 62.100 -0.062 0.000 1.142 45 T CB 0.757 69.616 68.868 -0.014 0.000 0.947 45 T HN 0.206 nan 8.240 nan 0.000 0.544 46 P HA 0.074 nan 4.420 nan 0.000 0.265 46 P C 0.828 178.072 177.300 -0.094 0.000 1.187 46 P CA -0.133 62.822 63.100 -0.242 0.000 0.766 46 P CB 0.622 32.126 31.700 -0.327 0.000 0.820 47 E N 1.986 122.213 120.200 0.046 0.000 2.130 47 E HA -0.230 4.120 4.350 0.000 0.000 0.196 47 E C 1.837 178.464 176.600 0.045 0.000 0.998 47 E CA 1.840 58.273 56.400 0.055 0.000 0.806 47 E CB -0.830 28.917 29.700 0.078 0.000 0.738 47 E HN 0.735 nan 8.360 nan 0.000 0.459 48 H N -1.674 117.352 119.070 -0.073 0.000 2.423 48 H HA 0.008 4.565 4.556 0.000 0.000 0.297 48 H C 2.017 177.277 175.328 -0.113 0.000 1.075 48 H CA 1.224 57.223 56.048 -0.081 0.000 1.342 48 H CB -0.257 29.451 29.762 -0.089 0.000 1.395 48 H HN -0.060 nan 8.280 nan 0.000 0.530 49 V N 1.247 120.755 119.914 -0.678 0.000 2.379 49 V HA -0.173 3.947 4.120 0.000 0.000 0.245 49 V C 2.349 178.284 176.094 -0.265 0.000 1.044 49 V CA 1.890 63.821 62.300 -0.615 0.000 1.036 49 V CB -0.391 30.943 31.823 -0.816 0.000 0.664 49 V HN 0.388 nan 8.190 nan 0.000 0.453 50 K N -0.027 120.311 120.400 -0.103 0.000 2.097 50 K HA -0.242 4.078 4.320 0.000 0.000 0.206 50 K C 2.195 178.841 176.600 0.078 0.000 1.049 50 K CA 1.700 58.055 56.287 0.114 0.000 0.933 50 K CB -0.137 32.434 32.500 0.119 0.000 0.717 50 K HN 0.369 nan 8.250 nan 0.000 0.442 51 E N 1.088 121.301 120.200 0.021 0.000 2.150 51 E HA -0.107 4.243 4.350 0.000 0.000 0.193 51 E C 1.653 178.266 176.600 0.023 0.000 0.985 51 E CA 1.283 57.699 56.400 0.027 0.000 0.814 51 E CB -0.085 29.632 29.700 0.028 0.000 0.752 51 E HN 0.272 nan 8.360 nan 0.000 0.466 52 A N 0.669 123.490 122.820 0.001 0.000 1.930 52 A HA 0.027 4.348 4.320 0.000 0.000 0.217 52 A C 2.416 180.044 177.584 0.072 0.000 1.175 52 A CA 1.763 53.812 52.037 0.021 0.000 0.627 52 A CB -0.877 18.113 19.000 -0.016 0.000 0.815 52 A HN 0.374 nan 8.150 nan 0.000 0.443 53 A N 0.006 122.898 122.820 0.121 0.000 1.902 53 A HA -0.159 4.161 4.320 0.000 0.000 0.217 53 A C 2.236 179.880 177.584 0.101 0.000 1.181 53 A CA 1.526 53.681 52.037 0.197 0.000 0.623 53 A CB -0.453 18.778 19.000 0.384 0.000 0.818 53 A HN 0.544 nan 8.150 nan 0.000 0.443 54 R N -0.733 119.810 120.500 0.071 0.000 2.096 54 R HA -0.067 4.273 4.340 0.000 0.000 0.235 54 R C 2.459 178.759 176.300 -0.001 0.000 1.127 54 R CA 1.384 57.501 56.100 0.029 0.000 0.968 54 R CB -0.286 30.029 30.300 0.025 0.000 0.861 54 R HN 0.470 nan 8.270 nan 0.000 0.440 55 R N 0.235 120.732 120.500 -0.006 0.000 2.081 55 R HA -0.075 4.266 4.340 0.000 0.000 0.235 55 R C 2.313 178.559 176.300 -0.091 0.000 1.131 55 R CA 1.419 57.494 56.100 -0.043 0.000 0.960 55 R CB -0.370 29.906 30.300 -0.040 0.000 0.856 55 R HN 0.212 nan 8.270 nan 0.000 0.436 56 A N 1.297 124.064 122.820 -0.088 0.000 1.930 56 A HA -0.102 4.218 4.320 0.000 0.000 0.217 56 A C 2.225 179.736 177.584 -0.122 0.000 1.175 56 A CA 0.958 52.887 52.037 -0.179 0.000 0.627 56 A CB -0.458 18.474 19.000 -0.114 0.000 0.815 56 A HN 0.160 nan 8.150 nan 0.000 0.443 57 L N -0.789 120.402 121.223 -0.053 0.000 1.994 57 L HA -0.223 4.117 4.340 0.000 0.000 0.208 57 L C 3.120 179.955 176.870 -0.058 0.000 1.071 57 L CA 1.263 56.077 54.840 -0.043 0.000 0.745 57 L CB -0.554 41.492 42.059 -0.022 0.000 0.892 57 L HN 0.449 nan 8.230 nan 0.000 0.431 58 A N -0.837 121.949 122.820 -0.056 0.000 2.024 58 A HA -0.242 4.078 4.320 0.000 0.000 0.220 58 A C 2.050 179.589 177.584 -0.076 0.000 1.164 58 A CA 1.484 53.487 52.037 -0.057 0.000 0.643 58 A CB -0.386 18.585 19.000 -0.048 0.000 0.806 58 A HN 0.541 nan 8.150 nan 0.000 0.451 59 Q N -1.774 117.960 119.800 -0.110 0.000 2.403 59 Q HA 0.279 4.619 4.340 0.000 0.000 0.203 59 Q C 0.983 176.904 176.000 -0.132 0.000 0.932 59 Q CA 0.316 56.037 55.803 -0.137 0.000 0.945 59 Q CB 0.189 28.802 28.738 -0.208 0.000 1.045 59 Q HN 0.856 nan 8.270 nan 0.000 0.511 60 G N 1.824 110.559 108.800 -0.108 0.000 2.147 60 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 60 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 60 G C -0.122 174.720 174.900 -0.096 0.000 1.005 60 G CA -0.073 44.975 45.100 -0.087 0.000 0.713 60 G HN 0.234 nan 8.290 nan 0.000 0.515 61 K N 1.267 121.583 120.400 -0.140 0.000 2.278 61 K HA 0.339 4.659 4.320 0.000 0.000 0.237 61 K C 1.233 177.823 176.600 -0.016 0.000 1.229 61 K CA 0.627 56.838 56.287 -0.126 0.000 1.155 61 K CB -0.077 32.203 32.500 -0.366 0.000 1.590 61 K HN 0.429 nan 8.250 nan 0.000 0.290 62 T N -2.160 112.385 114.554 -0.015 0.000 3.288 62 T HA 0.195 4.545 4.350 0.000 0.000 0.293 62 T C 0.262 174.937 174.700 -0.040 0.000 1.008 62 T CA -0.708 61.384 62.100 -0.014 0.000 0.929 62 T CB 0.326 69.171 68.868 -0.038 0.000 1.152 62 T HN -0.031 nan 8.240 nan 0.000 0.517 63 K N 0.936 121.331 120.400 -0.009 0.000 2.210 63 K HA 0.445 4.765 4.320 0.000 0.000 0.236 63 K C -0.660 175.960 176.600 0.034 0.000 1.016 63 K CA -0.926 55.337 56.287 -0.040 0.000 0.913 63 K CB 0.688 33.197 32.500 0.015 0.000 1.141 63 K HN 0.137 nan 8.250 nan 0.000 0.462 64 Y N 0.594 120.926 120.300 0.054 0.000 2.717 64 Y HA 0.069 4.619 4.550 0.000 0.000 0.330 64 Y C 0.902 176.841 175.900 0.066 0.000 1.217 64 Y CA 0.168 58.301 58.100 0.054 0.000 1.506 64 Y CB 0.017 38.502 38.460 0.041 0.000 1.268 64 Y HN 0.529 nan 8.280 nan 0.000 0.561 65 A N 5.915 128.884 122.820 0.248 0.000 2.281 65 A HA 0.731 5.051 4.320 0.000 0.000 0.329 65 A C -2.504 175.144 177.584 0.106 0.000 1.122 65 A CA -2.043 50.087 52.037 0.156 0.000 0.850 65 A CB 0.373 19.446 19.000 0.122 0.000 1.207 65 A HN 0.520 nan 8.150 nan 0.000 0.495 66 P HA 0.192 nan 4.420 nan 0.000 0.270 66 P C -2.011 175.304 177.300 0.025 0.000 1.223 66 P CA -0.949 62.171 63.100 0.032 0.000 0.785 66 P CB 0.103 31.817 31.700 0.023 0.000 0.923 67 P HA -0.182 nan 4.420 nan 0.000 0.217 67 P C 0.876 178.188 177.300 0.020 0.000 1.148 67 P CA 1.770 64.877 63.100 0.012 0.000 0.828 67 P CB -0.259 31.441 31.700 0.000 0.000 0.783 68 A N -1.527 121.302 122.820 0.014 0.000 2.218 68 A HA 0.513 4.834 4.320 0.000 0.000 0.209 68 A C 1.038 178.631 177.584 0.015 0.000 1.168 68 A CA 0.778 52.825 52.037 0.016 0.000 0.804 68 A CB -0.708 18.298 19.000 0.009 0.000 0.834 68 A HN 0.331 nan 8.150 nan 0.000 0.482 69 G N -0.505 108.300 108.800 0.007 0.000 2.459 69 G HA2 0.126 4.086 3.960 0.000 0.000 0.685 69 G HA3 0.126 4.086 3.960 0.000 0.000 0.685 69 G C -0.200 174.672 174.900 -0.047 0.000 1.303 69 G CA -0.559 44.531 45.100 -0.016 0.000 0.907 69 G HN 1.208 nan 8.290 nan 0.000 0.632 70 I N -0.439 120.067 120.570 -0.107 0.000 2.752 70 I HA 0.336 4.506 4.170 0.000 0.000 0.287 70 I C -0.476 175.552 176.117 -0.148 0.000 1.188 70 I CA -1.254 59.960 61.300 -0.144 0.000 1.427 70 I CB 0.841 38.644 38.000 -0.328 0.000 1.365 70 I HN 0.371 nan 8.210 nan 0.000 0.585 71 P HA -0.180 nan 4.420 nan 0.000 0.218 71 P C 1.049 178.286 177.300 -0.105 0.000 1.148 71 P CA 1.561 64.619 63.100 -0.070 0.000 0.822 71 P CB 0.216 31.901 31.700 -0.024 0.000 0.784 72 E N -0.180 119.921 120.200 -0.165 0.000 2.110 72 E HA -0.082 4.269 4.350 0.000 0.000 0.193 72 E C 2.202 178.667 176.600 -0.224 0.000 0.988 72 E CA 0.698 56.986 56.400 -0.188 0.000 0.804 72 E CB -0.897 28.640 29.700 -0.271 0.000 0.745 72 E HN 0.205 nan 8.360 nan 0.000 0.458 73 L N 0.241 121.290 121.223 -0.289 0.000 2.131 73 L HA -0.072 4.268 4.340 0.000 0.000 0.206 73 L C 2.111 178.870 176.870 -0.184 0.000 1.087 73 L CA 1.010 55.694 54.840 -0.260 0.000 0.767 73 L CB -0.031 41.860 42.059 -0.280 0.000 0.917 73 L HN 0.108 nan 8.230 nan 0.000 0.441 74 R N -0.395 120.027 120.500 -0.130 0.000 2.115 74 R HA -0.196 4.144 4.340 0.000 0.000 0.230 74 R C 1.985 178.245 176.300 -0.067 0.000 1.111 74 R CA 1.212 57.267 56.100 -0.075 0.000 0.976 74 R CB -0.123 30.152 30.300 -0.042 0.000 0.870 74 R HN 0.406 nan 8.270 nan 0.000 0.445 75 E N 0.616 120.768 120.200 -0.079 0.000 2.072 75 E HA -0.117 4.234 4.350 0.000 0.000 0.190 75 E C 1.956 178.506 176.600 -0.085 0.000 0.982 75 E CA 0.953 57.315 56.400 -0.063 0.000 0.803 75 E CB 0.029 29.695 29.700 -0.057 0.000 0.755 75 E HN 0.352 nan 8.360 nan 0.000 0.453 76 A N 0.644 123.387 122.820 -0.127 0.000 1.972 76 A HA -0.147 4.174 4.320 0.000 0.000 0.219 76 A C 1.994 179.450 177.584 -0.214 0.000 1.169 76 A CA 0.816 52.758 52.037 -0.159 0.000 0.635 76 A CB -0.360 18.527 19.000 -0.188 0.000 0.810 76 A HN 0.226 nan 8.150 nan 0.000 0.446 77 L N -0.447 120.634 121.223 -0.237 0.000 2.056 77 L HA -0.080 4.260 4.340 0.000 0.000 0.207 77 L C 2.950 179.725 176.870 -0.158 0.000 1.078 77 L CA 1.867 56.511 54.840 -0.327 0.000 0.749 77 L CB -1.412 40.525 42.059 -0.204 0.000 0.901 77 L HN 0.410 nan 8.230 nan 0.000 0.433 78 A N -0.837 121.976 122.820 -0.011 0.000 1.940 78 A HA -0.235 4.085 4.320 0.000 0.000 0.219 78 A C 2.206 179.807 177.584 0.027 0.000 1.176 78 A CA 1.778 53.858 52.037 0.072 0.000 0.631 78 A CB -0.455 18.569 19.000 0.039 0.000 0.814 78 A HN 0.519 nan 8.150 nan 0.000 0.446 79 E N -0.468 119.708 120.200 -0.041 0.000 2.047 79 E HA -0.186 4.164 4.350 0.000 0.000 0.191 79 E C 2.158 178.718 176.600 -0.066 0.000 0.987 79 E CA 1.186 57.560 56.400 -0.043 0.000 0.799 79 E CB -0.128 29.537 29.700 -0.058 0.000 0.752 79 E HN 0.505 nan 8.360 nan 0.000 0.449 80 K N 0.716 121.017 120.400 -0.166 0.000 2.026 80 K HA -0.162 4.158 4.320 0.000 0.000 0.208 80 K C 1.836 178.318 176.600 -0.197 0.000 1.048 80 K CA 1.320 57.466 56.287 -0.236 0.000 0.929 80 K CB -0.206 32.029 32.500 -0.441 0.000 0.713 80 K HN 0.079 nan 8.250 nan 0.000 0.439 81 F N 1.293 121.230 119.950 -0.022 0.000 2.259 81 F HA 0.006 4.533 4.527 0.000 0.000 0.298 81 F C 2.725 178.521 175.800 -0.007 0.000 1.088 81 F CA 1.114 59.109 58.000 -0.009 0.000 1.358 81 F CB -0.426 38.564 39.000 -0.016 0.000 1.040 81 F HN 0.126 nan 8.300 nan 0.000 0.505 82 R N 0.542 121.130 120.500 0.147 0.000 2.062 82 R HA -0.081 4.259 4.340 0.000 0.000 0.226 82 R C 2.520 178.858 176.300 0.064 0.000 1.125 82 R CA 1.085 57.238 56.100 0.089 0.000 0.966 82 R CB -0.239 30.098 30.300 0.060 0.000 0.861 82 R HN 0.165 nan 8.270 nan 0.000 0.433 83 R N 0.658 121.184 120.500 0.043 0.000 2.062 83 R HA -0.102 4.238 4.340 0.000 0.000 0.231 83 R C 1.745 178.076 176.300 0.052 0.000 1.136 83 R CA 1.917 58.039 56.100 0.036 0.000 0.948 83 R CB -0.152 30.157 30.300 0.015 0.000 0.845 83 R HN 0.353 nan 8.270 nan 0.000 0.430 84 E N -0.281 119.952 120.200 0.055 0.000 2.158 84 E HA -0.092 4.258 4.350 0.000 0.000 0.191 84 E C 1.074 177.732 176.600 0.096 0.000 0.982 84 E CA 1.260 57.707 56.400 0.079 0.000 0.823 84 E CB 0.073 29.824 29.700 0.085 0.000 0.766 84 E HN 0.562 nan 8.360 nan 0.000 0.468 85 N N -0.953 117.814 118.700 0.112 0.000 2.197 85 N HA 0.120 4.860 4.740 0.000 0.000 0.201 85 N C 0.565 176.103 175.510 0.048 0.000 1.148 85 N CA 0.357 53.469 53.050 0.103 0.000 0.883 85 N CB 1.644 40.233 38.487 0.171 0.000 1.012 85 N HN 0.130 nan 8.380 nan 0.000 0.507 86 G N 0.932 109.769 108.800 0.062 0.000 2.198 86 G HA2 -0.245 3.716 3.960 0.000 0.000 0.260 86 G HA3 -0.245 3.716 3.960 0.000 0.000 0.260 86 G C -0.518 174.396 174.900 0.023 0.000 1.025 86 G CA -0.070 45.056 45.100 0.043 0.000 0.769 86 G HN 0.108 nan 8.290 nan 0.000 0.507 87 L N 0.765 122.013 121.223 0.042 0.000 2.289 87 L HA 0.684 5.024 4.340 0.000 0.000 0.285 87 L C 0.726 177.616 176.870 0.034 0.000 1.049 87 L CA -0.432 54.417 54.840 0.016 0.000 0.804 87 L CB 1.854 43.919 42.059 0.010 0.000 1.195 87 L HN 0.075 nan 8.230 nan 0.000 0.428 88 S N 2.887 118.593 115.700 0.010 0.000 2.466 88 S HA 0.613 5.083 4.470 0.000 0.000 0.313 88 S C -0.542 174.063 174.600 0.009 0.000 1.078 88 S CA -0.502 57.709 58.200 0.018 0.000 1.115 88 S CB -0.085 63.123 63.200 0.013 0.000 1.006 88 S HN 0.403 nan 8.310 nan 0.000 0.487 89 V N 2.045 121.975 119.914 0.027 0.000 2.962 89 V HA 0.859 4.979 4.120 0.000 0.000 0.313 89 V C 0.071 176.183 176.094 0.031 0.000 1.099 89 V CA -1.030 61.280 62.300 0.017 0.000 0.971 89 V CB 1.471 33.293 31.823 -0.001 0.000 1.028 89 V HN 0.631 nan 8.190 nan 0.000 0.430 90 T N -0.213 114.351 114.554 0.017 0.000 2.927 90 T HA 0.580 4.930 4.350 0.000 0.000 0.281 90 T C -1.969 172.743 174.700 0.020 0.000 0.998 90 T CA -1.904 60.205 62.100 0.015 0.000 1.019 90 T CB 1.498 70.370 68.868 0.006 0.000 1.061 90 T HN 0.519 nan 8.240 nan 0.000 0.518 91 P HA -0.052 nan 4.420 nan 0.000 0.219 91 P C 0.887 178.191 177.300 0.008 0.000 1.146 91 P CA 0.909 64.015 63.100 0.010 0.000 0.808 91 P CB 0.009 31.706 31.700 -0.005 0.000 0.779 92 E N -0.506 119.696 120.200 0.004 0.000 2.358 92 E HA -0.096 4.254 4.350 0.000 0.000 0.195 92 E C 0.876 177.473 176.600 -0.004 0.000 1.010 92 E CA 0.719 57.119 56.400 -0.001 0.000 0.856 92 E CB -0.519 29.179 29.700 -0.002 0.000 0.795 92 E HN 0.444 nan 8.360 nan 0.000 0.504 93 E N 0.015 120.213 120.200 -0.004 0.000 2.423 93 E HA 0.144 4.494 4.350 0.000 0.000 0.198 93 E C -0.465 176.123 176.600 -0.021 0.000 1.038 93 E CA -0.004 56.383 56.400 -0.021 0.000 1.011 93 E CB 0.795 30.477 29.700 -0.030 0.000 1.118 93 E HN -0.094 nan 8.360 nan 0.000 0.451 94 T N 1.077 115.638 114.554 0.012 0.000 2.861 94 T HA 0.563 4.913 4.350 0.000 0.000 0.287 94 T C -1.030 173.700 174.700 0.050 0.000 1.003 94 T CA -0.447 61.687 62.100 0.057 0.000 0.977 94 T CB 1.511 70.431 68.868 0.087 0.000 0.996 94 T HN 0.086 nan 8.240 nan 0.000 0.448 95 I N 2.916 123.536 120.570 0.083 0.000 2.722 95 I HA 0.628 4.798 4.170 0.000 0.000 0.295 95 I C -1.358 174.834 176.117 0.125 0.000 1.161 95 I CA -0.894 60.449 61.300 0.072 0.000 1.032 95 I CB 1.720 39.745 38.000 0.041 0.000 1.244 95 I HN 0.328 nan 8.210 nan 0.000 0.421 96 V N 5.600 125.573 119.914 0.098 0.000 2.472 96 V HA 0.621 4.742 4.120 0.000 0.000 0.290 96 V C 0.233 176.386 176.094 0.098 0.000 1.037 96 V CA -0.197 62.180 62.300 0.129 0.000 0.908 96 V CB 1.558 33.429 31.823 0.080 0.000 0.985 96 V HN 0.872 nan 8.190 nan 0.000 0.454 97 T N 0.644 115.259 114.554 0.103 0.000 2.864 97 T HA 0.584 4.934 4.350 0.000 0.000 0.289 97 T C -0.561 174.180 174.700 0.069 0.000 1.082 97 T CA -0.761 61.385 62.100 0.077 0.000 1.009 97 T CB 1.701 70.612 68.868 0.071 0.000 1.234 97 T HN 0.176 nan 8.240 nan 0.000 0.526 98 V N 2.106 122.057 119.914 0.062 0.000 2.223 98 V HA 0.573 4.693 4.120 0.000 0.000 0.249 98 V C 1.241 177.364 176.094 0.048 0.000 1.233 98 V CA 0.752 63.085 62.300 0.055 0.000 1.131 98 V CB -1.003 30.844 31.823 0.041 0.000 1.298 98 V HN 1.502 nan 8.190 nan 0.000 0.498 99 G N 3.781 112.606 108.800 0.043 0.000 2.758 99 G HA2 0.008 3.968 3.960 0.000 0.000 0.686 99 G HA3 0.008 3.968 3.960 0.000 0.000 0.686 99 G C 0.722 175.628 174.900 0.010 0.000 1.389 99 G CA -0.336 44.780 45.100 0.027 0.000 0.845 99 G HN 0.966 nan 8.290 nan 0.000 0.572 100 G N -0.242 108.540 108.800 -0.029 0.000 2.471 100 G HA2 0.160 4.120 3.960 0.000 0.000 0.219 100 G HA3 0.160 4.120 3.960 0.000 0.000 0.219 100 G C 2.209 177.166 174.900 0.095 0.000 1.125 100 G CA 1.994 47.075 45.100 -0.032 0.000 0.775 100 G HN 2.093 nan 8.290 nan 0.000 0.548 101 S N -0.185 115.613 115.700 0.163 0.000 2.382 101 S HA -0.161 4.309 4.470 0.000 0.000 0.228 101 S C 2.139 176.860 174.600 0.201 0.000 1.027 101 S CA 1.528 59.888 58.200 0.267 0.000 0.991 101 S CB -0.323 63.027 63.200 0.250 0.000 0.823 101 S HN 0.477 nan 8.310 nan 0.000 0.469 102 Q N 0.889 120.766 119.800 0.129 0.000 2.172 102 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 102 Q C 2.311 178.409 176.000 0.164 0.000 0.964 102 Q CA 0.996 56.885 55.803 0.143 0.000 0.855 102 Q CB -0.471 28.318 28.738 0.084 0.000 0.918 102 Q HN 0.736 nan 8.270 nan 0.000 0.444 103 A N 0.854 123.735 122.820 0.102 0.000 1.883 103 A HA -0.191 4.129 4.320 0.000 0.000 0.217 103 A C 2.006 179.599 177.584 0.014 0.000 1.186 103 A CA 1.257 53.324 52.037 0.049 0.000 0.624 103 A CB -0.723 18.291 19.000 0.024 0.000 0.822 103 A HN 0.414 nan 8.150 nan 0.000 0.444 104 L N -2.298 118.969 121.223 0.073 0.000 2.056 104 L HA -0.124 4.216 4.340 0.000 0.000 0.207 104 L C 2.456 179.376 176.870 0.083 0.000 1.078 104 L CA 1.542 56.392 54.840 0.017 0.000 0.749 104 L CB -0.535 41.692 42.059 0.280 0.000 0.901 104 L HN 0.501 nan 8.230 nan 0.000 0.433 105 F N 1.335 121.347 119.950 0.105 0.000 2.075 105 F HA -0.237 4.290 4.527 0.000 0.000 0.297 105 F C 2.332 178.184 175.800 0.087 0.000 1.113 105 F CA 1.746 59.830 58.000 0.141 0.000 1.218 105 F CB -0.251 38.792 39.000 0.072 0.000 0.984 105 F HN 0.099 nan 8.300 nan 0.000 0.472 106 N N 0.752 119.530 118.700 0.130 0.000 2.223 106 N HA -0.181 4.559 4.740 0.000 0.000 0.185 106 N C 1.991 177.427 175.510 -0.122 0.000 1.016 106 N CA 1.350 54.400 53.050 -0.000 0.000 0.863 106 N CB -0.688 37.839 38.487 0.066 0.000 0.983 106 N HN 0.459 nan 8.380 nan 0.000 0.429 107 L N -0.579 120.528 121.223 -0.194 0.000 2.017 107 L HA -0.108 4.232 4.340 0.000 0.000 0.208 107 L C 1.570 178.241 176.870 -0.332 0.000 1.073 107 L CA 1.386 56.023 54.840 -0.337 0.000 0.745 107 L CB -0.233 41.517 42.059 -0.514 0.000 0.894 107 L HN -0.061 nan 8.230 nan 0.000 0.432 108 F N -0.132 119.737 119.950 -0.134 0.000 2.234 108 F HA -0.163 4.364 4.527 0.000 0.000 0.299 108 F C 2.721 178.418 175.800 -0.172 0.000 1.087 108 F CA 0.878 58.795 58.000 -0.138 0.000 1.340 108 F CB -0.734 38.200 39.000 -0.110 0.000 1.031 108 F HN 0.160 nan 8.300 nan 0.000 0.500 109 Q N -0.073 119.665 119.800 -0.103 0.000 2.119 109 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 109 Q C 2.490 178.445 176.000 -0.075 0.000 0.972 109 Q CA 1.394 57.113 55.803 -0.140 0.000 0.847 109 Q CB -0.702 27.883 28.738 -0.256 0.000 0.903 109 Q HN 0.426 nan 8.270 nan 0.000 0.433 110 A N 0.850 123.618 122.820 -0.087 0.000 2.016 110 A HA -0.031 4.289 4.320 0.000 0.000 0.217 110 A C 1.881 179.427 177.584 -0.063 0.000 1.162 110 A CA 0.959 52.950 52.037 -0.076 0.000 0.662 110 A CB -0.276 18.662 19.000 -0.103 0.000 0.812 110 A HN 0.467 nan 8.150 nan 0.000 0.450 111 I N -4.269 116.265 120.570 -0.060 0.000 4.288 111 I HA 0.399 4.569 4.170 0.000 0.000 0.331 111 I C -0.374 175.787 176.117 0.074 0.000 1.322 111 I CA -0.210 61.085 61.300 -0.009 0.000 1.149 111 I CB 0.255 38.188 38.000 -0.111 0.000 1.112 111 I HN -0.079 nan 8.210 nan 0.000 0.403 112 L N 2.801 124.064 121.223 0.066 0.000 2.307 112 L HA 0.560 4.900 4.340 0.000 0.000 0.284 112 L C -0.858 176.027 176.870 0.025 0.000 1.023 112 L CA -0.493 54.385 54.840 0.064 0.000 0.810 112 L CB 1.297 43.396 42.059 0.067 0.000 1.231 112 L HN 0.077 nan 8.230 nan 0.000 0.423 113 D N 3.094 123.507 120.400 0.022 0.000 2.272 113 D HA 0.356 4.996 4.640 0.000 0.000 0.247 113 D C -2.428 173.867 176.300 -0.008 0.000 0.990 113 D CA -1.456 52.546 54.000 0.004 0.000 0.931 113 D CB 1.868 42.674 40.800 0.010 0.000 1.195 113 D HN 0.167 nan 8.370 nan 0.000 0.477 114 P HA 0.090 nan 4.420 nan 0.000 0.261 114 P C 0.773 178.059 177.300 -0.023 0.000 1.183 114 P CA 0.813 63.895 63.100 -0.031 0.000 0.761 114 P CB 0.475 32.155 31.700 -0.034 0.000 0.785 115 G N 2.442 111.226 108.800 -0.028 0.000 2.279 115 G HA2 -0.192 3.768 3.960 0.000 0.000 0.223 115 G HA3 -0.192 3.768 3.960 0.000 0.000 0.223 115 G C -0.006 174.882 174.900 -0.020 0.000 1.015 115 G CA -0.360 44.727 45.100 -0.022 0.000 0.621 115 G HN 0.495 nan 8.290 nan 0.000 0.506 116 D N 2.003 122.396 120.400 -0.013 0.000 2.443 116 D HA 0.444 5.084 4.640 0.000 0.000 0.239 116 D C 0.695 176.978 176.300 -0.028 0.000 1.136 116 D CA 0.540 54.537 54.000 -0.005 0.000 0.879 116 D CB 0.651 41.465 40.800 0.022 0.000 1.195 116 D HN 0.584 nan 8.370 nan 0.000 0.443 117 E N 0.173 120.350 120.200 -0.038 0.000 2.214 117 E HA 0.518 4.868 4.350 0.000 0.000 0.274 117 E C -0.806 175.738 176.600 -0.093 0.000 0.977 117 E CA -0.873 55.485 56.400 -0.070 0.000 0.827 117 E CB 1.936 31.591 29.700 -0.076 0.000 1.130 117 E HN 0.047 nan 8.360 nan 0.000 0.394 118 V N 3.930 123.775 119.914 -0.115 0.000 2.525 118 V HA 0.317 4.437 4.120 0.000 0.000 0.299 118 V C -0.421 175.594 176.094 -0.132 0.000 1.034 118 V CA -0.636 61.591 62.300 -0.123 0.000 0.863 118 V CB 1.454 33.183 31.823 -0.157 0.000 0.999 118 V HN 0.575 nan 8.190 nan 0.000 0.423 119 I N 5.776 126.260 120.570 -0.142 0.000 2.342 119 I HA 0.465 4.636 4.170 0.000 0.000 0.291 119 I C -0.064 176.024 176.117 -0.047 0.000 1.010 119 I CA -0.492 60.748 61.300 -0.100 0.000 1.308 119 I CB 1.525 39.448 38.000 -0.127 0.000 1.400 119 I HN 0.525 nan 8.210 nan 0.000 0.488 120 V N 5.592 125.500 119.914 -0.010 0.000 2.628 120 V HA 0.579 4.699 4.120 0.000 0.000 0.306 120 V C -0.515 175.689 176.094 0.182 0.000 1.045 120 V CA -0.875 61.457 62.300 0.054 0.000 0.905 120 V CB 1.799 33.597 31.823 -0.043 0.000 0.997 120 V HN 0.508 nan 8.190 nan 0.000 0.436 121 L N 4.901 126.277 121.223 0.255 0.000 2.257 121 L HA 0.550 4.890 4.340 0.000 0.000 0.290 121 L C 0.732 177.815 176.870 0.354 0.000 1.044 121 L CA -0.194 54.805 54.840 0.266 0.000 0.810 121 L CB 1.482 43.679 42.059 0.230 0.000 1.193 121 L HN 0.978 nan 8.230 nan 0.000 0.425 122 S N 3.246 119.112 115.700 0.275 0.000 2.586 122 S HA 0.548 5.018 4.470 0.000 0.000 0.274 122 S C -2.563 172.053 174.600 0.025 0.000 1.281 122 S CA -1.588 56.651 58.200 0.065 0.000 1.035 122 S CB 1.191 64.372 63.200 -0.032 0.000 0.962 122 S HN 0.269 nan 8.310 nan 0.000 0.512 123 P HA 0.263 nan 4.420 nan 0.000 0.271 123 P C -1.056 176.160 177.300 -0.141 0.000 1.216 123 P CA -0.055 62.844 63.100 -0.334 0.000 0.771 123 P CB -0.004 31.408 31.700 -0.480 0.000 0.864 124 Y N 0.198 120.585 120.300 0.144 0.000 2.570 124 Y HA 0.605 5.155 4.550 0.000 0.000 0.345 124 Y C -0.639 175.437 175.900 0.294 0.000 1.014 124 Y CA -2.375 55.875 58.100 0.250 0.000 1.063 124 Y CB 0.091 38.744 38.460 0.321 0.000 1.272 124 Y HN 0.335 nan 8.280 nan 0.000 0.477 125 W N 2.910 124.312 121.300 0.169 0.000 2.257 125 W HA 0.262 4.922 4.660 0.000 0.000 0.337 125 W C 0.714 177.144 176.519 -0.149 0.000 1.321 125 W CA -0.609 56.682 57.345 -0.089 0.000 1.267 125 W CB 0.833 29.948 29.460 -0.575 0.000 1.187 125 W HN 0.564 nan 8.180 nan 0.000 0.565 126 V N 4.242 123.830 119.914 -0.544 0.000 2.453 126 V HA -0.336 3.784 4.120 0.000 0.000 0.252 126 V C 2.129 177.869 176.094 -0.590 0.000 1.068 126 V CA 2.510 64.447 62.300 -0.604 0.000 1.070 126 V CB -1.066 30.286 31.823 -0.785 0.000 0.664 126 V HN 0.730 nan 8.190 nan 0.000 0.461 127 S N -1.621 113.491 115.700 -0.980 0.000 2.453 127 S HA -0.080 4.390 4.470 0.000 0.000 0.231 127 S C 1.781 176.226 174.600 -0.257 0.000 1.005 127 S CA 0.749 58.515 58.200 -0.723 0.000 0.949 127 S CB -0.309 62.212 63.200 -1.132 0.000 0.774 127 S HN 0.580 nan 8.310 nan 0.000 0.510 128 Y N 2.162 122.375 120.300 -0.146 0.000 2.070 128 Y HA -0.084 4.466 4.550 0.000 0.000 0.280 128 Y C -0.197 175.546 175.900 -0.262 0.000 1.148 128 Y CA 0.436 58.497 58.100 -0.065 0.000 1.125 128 Y CB -2.334 36.124 38.460 -0.003 0.000 0.975 128 Y HN 0.266 nan 8.280 nan 0.000 0.492 129 P HA -0.154 nan 4.420 nan 0.000 0.218 129 P C 1.109 178.310 177.300 -0.165 0.000 1.149 129 P CA 1.745 64.691 63.100 -0.256 0.000 0.817 129 P CB 0.026 31.519 31.700 -0.345 0.000 0.785 130 E N -0.284 119.835 120.200 -0.135 0.000 2.038 130 E HA -0.147 4.203 4.350 0.000 0.000 0.195 130 E C 2.275 178.876 176.600 0.002 0.000 1.000 130 E CA 1.466 57.824 56.400 -0.071 0.000 0.803 130 E CB -0.465 29.162 29.700 -0.121 0.000 0.750 130 E HN 0.215 nan 8.360 nan 0.000 0.448 131 M N 0.111 119.709 119.600 -0.003 0.000 2.159 131 M HA -0.162 4.318 4.480 0.000 0.000 0.263 131 M C 2.393 178.636 176.300 -0.095 0.000 1.063 131 M CA 1.011 56.365 55.300 0.089 0.000 1.110 131 M CB -0.140 32.620 32.600 0.266 0.000 1.374 131 M HN 0.021 nan 8.290 nan 0.000 0.411 132 V N 0.513 120.199 119.914 -0.379 0.000 2.295 132 V HA -0.254 3.866 4.120 0.000 0.000 0.246 132 V C 2.302 178.281 176.094 -0.192 0.000 1.049 132 V CA 1.874 63.879 62.300 -0.491 0.000 1.024 132 V CB -0.669 30.829 31.823 -0.541 0.000 0.648 132 V HN 0.443 nan 8.190 nan 0.000 0.447 133 R N -1.192 119.245 120.500 -0.106 0.000 2.148 133 R HA -0.101 4.239 4.340 0.000 0.000 0.227 133 R C 2.174 178.485 176.300 0.018 0.000 1.103 133 R CA 1.382 57.455 56.100 -0.044 0.000 0.983 133 R CB -0.408 29.876 30.300 -0.026 0.000 0.874 133 R HN 0.502 nan 8.270 nan 0.000 0.451 134 F N 1.180 121.096 119.950 -0.056 0.000 2.293 134 F HA -0.017 4.510 4.527 0.000 0.000 0.300 134 F C 1.972 177.755 175.800 -0.028 0.000 1.086 134 F CA 1.063 59.061 58.000 -0.002 0.000 1.375 134 F CB 0.095 39.149 39.000 0.089 0.000 1.045 134 F HN -0.061 nan 8.300 nan 0.000 0.516 135 A N -0.654 122.191 122.820 0.041 0.000 2.278 135 A HA 0.435 4.755 4.320 0.000 0.000 0.212 135 A C 1.750 179.291 177.584 -0.071 0.000 1.213 135 A CA 0.661 52.676 52.037 -0.037 0.000 0.840 135 A CB -1.176 17.813 19.000 -0.018 0.000 0.866 135 A HN 0.801 nan 8.150 nan 0.000 0.489 136 G N -1.727 107.021 108.800 -0.088 0.000 2.175 136 G HA2 -0.066 3.895 3.960 0.000 0.000 0.244 136 G HA3 -0.066 3.895 3.960 0.000 0.000 0.244 136 G C 0.779 175.639 174.900 -0.067 0.000 0.982 136 G CA 0.234 45.286 45.100 -0.080 0.000 0.641 136 G HN 1.373 nan 8.290 nan 0.000 0.527 137 G N -1.007 107.746 108.800 -0.079 0.000 2.634 137 G HA2 0.565 4.525 3.960 0.000 0.000 0.255 137 G HA3 0.565 4.525 3.960 0.000 0.000 0.255 137 G C -0.107 174.739 174.900 -0.089 0.000 1.205 137 G CA 0.288 45.334 45.100 -0.089 0.000 0.884 137 G HN 0.995 nan 8.290 nan 0.000 0.549 138 V N 0.473 120.336 119.914 -0.085 0.000 2.417 138 V HA 0.278 4.399 4.120 0.000 0.000 0.291 138 V C 0.068 176.107 176.094 -0.092 0.000 1.024 138 V CA -0.668 61.588 62.300 -0.073 0.000 0.861 138 V CB 1.652 33.444 31.823 -0.053 0.000 0.985 138 V HN 0.481 nan 8.190 nan 0.000 0.436 139 V N 6.051 125.911 119.914 -0.090 0.000 2.432 139 V HA 0.301 4.421 4.120 0.000 0.000 0.271 139 V C 0.024 176.082 176.094 -0.060 0.000 1.046 139 V CA -0.249 61.990 62.300 -0.103 0.000 0.945 139 V CB 1.631 33.378 31.823 -0.127 0.000 0.992 139 V HN 0.607 nan 8.190 nan 0.000 0.471 140 V N 5.483 125.360 119.914 -0.061 0.000 2.334 140 V HA 0.336 4.456 4.120 0.000 0.000 0.281 140 V C 0.180 176.273 176.094 -0.001 0.000 1.016 140 V CA -0.529 61.752 62.300 -0.031 0.000 0.832 140 V CB 1.516 33.309 31.823 -0.050 0.000 0.999 140 V HN 0.929 nan 8.190 nan 0.000 0.439 141 E N 4.227 124.454 120.200 0.046 0.000 2.227 141 E HA 0.534 4.884 4.350 0.000 0.000 0.282 141 E C -1.486 175.173 176.600 0.098 0.000 1.015 141 E CA -0.409 56.057 56.400 0.109 0.000 0.823 141 E CB 1.822 31.634 29.700 0.187 0.000 1.081 141 E HN 0.451 nan 8.360 nan 0.000 0.396 142 V N 5.022 125.002 119.914 0.109 0.000 2.378 142 V HA 0.173 4.293 4.120 0.000 0.000 0.288 142 V C -0.106 176.055 176.094 0.112 0.000 1.016 142 V CA -0.675 61.676 62.300 0.086 0.000 0.840 142 V CB 1.496 33.353 31.823 0.056 0.000 0.994 142 V HN 0.740 nan 8.190 nan 0.000 0.431 143 E N 3.150 123.410 120.200 0.099 0.000 2.313 143 E HA 0.405 4.755 4.350 0.000 0.000 0.276 143 E C -0.092 176.562 176.600 0.090 0.000 1.031 143 E CA -0.339 56.124 56.400 0.106 0.000 0.857 143 E CB 1.154 30.915 29.700 0.102 0.000 1.040 143 E HN 0.813 nan 8.360 nan 0.000 0.408 144 T N 1.782 116.413 114.554 0.127 0.000 2.895 144 T HA 0.533 4.883 4.350 0.000 0.000 0.283 144 T C -0.112 174.659 174.700 0.118 0.000 1.014 144 T CA -0.879 61.293 62.100 0.120 0.000 1.037 144 T CB 0.760 69.732 68.868 0.173 0.000 1.006 144 T HN 0.327 nan 8.240 nan 0.000 0.468 145 L N 3.549 124.745 121.223 -0.044 0.000 2.325 145 L HA 0.399 4.739 4.340 0.000 0.000 0.278 145 L C -1.655 174.857 176.870 -0.597 0.000 1.023 145 L CA -2.753 51.959 54.840 -0.214 0.000 0.811 145 L CB 2.075 44.056 42.059 -0.130 0.000 1.249 145 L HN 0.418 nan 8.230 nan 0.000 0.431 146 P HA -0.177 nan 4.420 nan 0.000 0.215 146 P C 0.994 178.008 177.300 -0.477 0.000 1.153 146 P CA 1.123 63.602 63.100 -1.034 0.000 0.853 146 P CB 0.149 31.550 31.700 -0.499 0.000 0.788 147 E N 0.466 120.499 120.200 -0.279 0.000 2.160 147 E HA -0.205 4.145 4.350 0.000 0.000 0.195 147 E C 1.161 177.675 176.600 -0.143 0.000 0.991 147 E CA 1.261 57.567 56.400 -0.156 0.000 0.810 147 E CB -1.014 28.625 29.700 -0.102 0.000 0.742 147 E HN 0.480 nan 8.360 nan 0.000 0.466 148 E N 0.048 120.140 120.200 -0.180 0.000 2.444 148 E HA 0.221 4.571 4.350 0.000 0.000 0.191 148 E C 0.420 176.954 176.600 -0.110 0.000 1.041 148 E CA 0.171 56.497 56.400 -0.123 0.000 0.883 148 E CB 0.302 29.942 29.700 -0.099 0.000 1.024 148 E HN 0.385 nan 8.360 nan 0.000 0.470 149 G N 1.101 109.802 108.800 -0.164 0.000 2.198 149 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 149 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 149 G C 0.338 175.282 174.900 0.073 0.000 1.025 149 G CA 0.180 45.245 45.100 -0.059 0.000 0.769 149 G HN 0.402 nan 8.290 nan 0.000 0.507 150 F N -3.626 116.327 119.950 0.006 0.000 3.084 150 F HA -0.226 4.302 4.527 0.000 0.000 0.286 150 F C 1.103 176.908 175.800 0.009 0.000 0.855 150 F CA 0.788 58.794 58.000 0.011 0.000 1.091 150 F CB -1.838 37.178 39.000 0.027 0.000 1.177 150 F HN 0.326 nan 8.300 nan 0.000 0.542 151 V N 2.434 122.375 119.914 0.045 0.000 2.407 151 V HA 0.366 4.486 4.120 0.000 0.000 0.278 151 V C -1.301 174.655 176.094 -0.229 0.000 1.037 151 V CA -1.563 60.639 62.300 -0.164 0.000 0.900 151 V CB 1.484 33.263 31.823 -0.073 0.000 0.983 151 V HN -0.101 nan 8.190 nan 0.000 0.459 152 P HA 0.122 nan 4.420 nan 0.000 0.272 152 P C -1.034 176.181 177.300 -0.141 0.000 1.223 152 P CA -0.213 62.759 63.100 -0.213 0.000 0.784 152 P CB 0.953 32.520 31.700 -0.222 0.000 0.923 153 D N 2.698 123.053 120.400 -0.074 0.000 2.373 153 D HA 0.228 4.868 4.640 0.000 0.000 0.227 153 D C -1.710 174.572 176.300 -0.029 0.000 1.091 153 D CA -2.621 51.351 54.000 -0.046 0.000 0.840 153 D CB 0.824 41.605 40.800 -0.031 0.000 1.060 153 D HN 0.018 nan 8.370 nan 0.000 0.502 154 P HA -0.160 nan 4.420 nan 0.000 0.217 154 P C 1.084 178.386 177.300 0.003 0.000 1.148 154 P CA 0.836 63.935 63.100 -0.003 0.000 0.834 154 P CB 0.436 32.137 31.700 0.001 0.000 0.783 155 E N -0.601 119.599 120.200 -0.001 0.000 2.077 155 E HA -0.145 4.205 4.350 0.000 0.000 0.193 155 E C 2.102 178.703 176.600 0.001 0.000 0.989 155 E CA 1.037 57.438 56.400 0.002 0.000 0.800 155 E CB -0.358 29.343 29.700 0.001 0.000 0.746 155 E HN 0.266 nan 8.360 nan 0.000 0.452 156 R N 0.135 120.635 120.500 -0.001 0.000 2.096 156 R HA -0.077 4.263 4.340 0.000 0.000 0.235 156 R C 2.434 178.735 176.300 0.002 0.000 1.127 156 R CA 1.038 57.140 56.100 0.003 0.000 0.968 156 R CB -0.341 29.962 30.300 0.005 0.000 0.861 156 R HN 0.062 nan 8.270 nan 0.000 0.440 157 V N 1.314 121.229 119.914 0.003 0.000 2.270 157 V HA -0.261 3.859 4.120 0.000 0.000 0.245 157 V C 2.590 178.675 176.094 -0.014 0.000 1.043 157 V CA 1.970 64.273 62.300 0.004 0.000 1.014 157 V CB -0.663 31.174 31.823 0.023 0.000 0.645 157 V HN 0.359 nan 8.190 nan 0.000 0.447 158 R N 0.699 121.190 120.500 -0.015 0.000 2.133 158 R HA -0.228 4.112 4.340 0.000 0.000 0.247 158 R C 2.309 178.582 176.300 -0.046 0.000 1.151 158 R CA 1.998 58.070 56.100 -0.048 0.000 0.971 158 R CB -0.352 29.942 30.300 -0.011 0.000 0.866 158 R HN 0.438 nan 8.270 nan 0.000 0.447 159 R N -0.297 120.193 120.500 -0.018 0.000 2.285 159 R HA -0.019 4.321 4.340 0.000 0.000 0.213 159 R C 1.906 178.196 176.300 -0.017 0.000 1.068 159 R CA 0.914 57.009 56.100 -0.009 0.000 1.004 159 R CB -0.005 30.295 30.300 0.001 0.000 0.873 159 R HN 0.331 nan 8.270 nan 0.000 0.467 160 A N 0.860 123.662 122.820 -0.030 0.000 2.195 160 A HA 0.168 4.489 4.320 0.000 0.000 0.210 160 A C 0.935 178.479 177.584 -0.066 0.000 1.165 160 A CA -0.201 51.813 52.037 -0.039 0.000 0.806 160 A CB 0.190 19.168 19.000 -0.036 0.000 0.847 160 A HN 0.059 nan 8.150 nan 0.000 0.482 161 I N 2.002 122.521 120.570 -0.086 0.000 2.648 161 I HA 0.177 4.347 4.170 0.000 0.000 0.284 161 I C 0.926 177.023 176.117 -0.032 0.000 1.153 161 I CA 0.305 61.546 61.300 -0.098 0.000 1.426 161 I CB 0.870 38.775 38.000 -0.158 0.000 1.381 161 I HN 0.369 nan 8.210 nan 0.000 0.571 162 T N 2.402 116.946 114.554 -0.017 0.000 2.831 162 T HA 0.453 4.804 4.350 0.000 0.000 0.287 162 T C -2.315 172.415 174.700 0.049 0.000 1.070 162 T CA -1.614 60.496 62.100 0.017 0.000 1.010 162 T CB 1.733 70.600 68.868 -0.002 0.000 1.264 162 T HN 0.230 nan 8.240 nan 0.000 0.532 163 P HA 0.211 nan 4.420 nan 0.000 0.233 163 P C 1.198 178.527 177.300 0.048 0.000 1.167 163 P CA 0.280 63.418 63.100 0.063 0.000 0.770 163 P CB 0.166 31.894 31.700 0.047 0.000 0.837 164 R N -1.352 119.162 120.500 0.023 0.000 2.300 164 R HA 0.138 4.478 4.340 0.000 0.000 0.199 164 R C 0.192 176.487 176.300 -0.009 0.000 0.920 164 R CA 0.380 56.486 56.100 0.009 0.000 1.046 164 R CB -0.440 29.858 30.300 -0.004 0.000 0.984 164 R HN 0.158 nan 8.270 nan 0.000 0.493 165 T N 1.778 116.313 114.554 -0.033 0.000 2.829 165 T HA 0.040 4.390 4.350 0.000 0.000 0.293 165 T C 1.154 175.818 174.700 -0.061 0.000 0.970 165 T CA 0.361 62.380 62.100 -0.134 0.000 1.168 165 T CB 1.293 69.977 68.868 -0.307 0.000 0.911 165 T HN -0.095 nan 8.240 nan 0.000 0.535 166 K N 1.106 121.486 120.400 -0.033 0.000 2.365 166 K HA 0.427 4.747 4.320 0.000 0.000 0.195 166 K C 0.525 177.249 176.600 0.207 0.000 1.079 166 K CA 0.189 56.549 56.287 0.121 0.000 0.979 166 K CB 0.754 33.348 32.500 0.157 0.000 0.929 166 K HN 0.730 nan 8.250 nan 0.000 0.523 167 A N 0.735 123.572 122.820 0.029 0.000 2.610 167 A HA 0.600 4.921 4.320 0.000 0.000 0.291 167 A C -2.064 175.450 177.584 -0.118 0.000 1.086 167 A CA -0.724 51.378 52.037 0.108 0.000 0.677 167 A CB 1.293 20.458 19.000 0.275 0.000 1.278 167 A HN 0.050 nan 8.150 nan 0.000 0.414 168 L N 1.014 122.253 121.223 0.027 0.000 2.406 168 L HA 0.734 5.074 4.340 0.000 0.000 0.272 168 L C -1.385 175.536 176.870 0.085 0.000 0.980 168 L CA -0.403 54.444 54.840 0.012 0.000 0.831 168 L CB 1.850 43.979 42.059 0.115 0.000 1.253 168 L HN 0.492 nan 8.230 nan 0.000 0.406 169 V N 5.785 125.715 119.914 0.025 0.000 2.383 169 V HA 0.596 4.716 4.120 0.000 0.000 0.275 169 V C -0.245 175.861 176.094 0.020 0.000 1.036 169 V CA -0.534 61.741 62.300 -0.042 0.000 0.889 169 V CB 1.421 33.087 31.823 -0.262 0.000 0.985 169 V HN 0.564 nan 8.190 nan 0.000 0.459 170 V N 4.719 124.670 119.914 0.062 0.000 2.540 170 V HA 0.478 4.598 4.120 0.000 0.000 0.302 170 V C -0.093 176.081 176.094 0.133 0.000 1.035 170 V CA -0.676 61.728 62.300 0.173 0.000 0.873 170 V CB 1.849 33.798 31.823 0.211 0.000 0.992 170 V HN 0.939 nan 8.190 nan 0.000 0.428 171 N N 2.501 121.297 118.700 0.160 0.000 2.623 171 N HA 0.402 5.142 4.740 0.000 0.000 0.256 171 N C -1.306 174.101 175.510 -0.172 0.000 1.045 171 N CA 0.035 53.136 53.050 0.085 0.000 0.863 171 N CB 1.314 39.967 38.487 0.276 0.000 1.182 171 N HN 0.654 nan 8.380 nan 0.000 0.523 172 S N 3.864 119.444 115.700 -0.200 0.000 2.614 172 S HA 0.512 4.982 4.470 0.000 0.000 0.288 172 S C -2.830 171.759 174.600 -0.019 0.000 1.137 172 S CA -1.150 56.846 58.200 -0.341 0.000 0.992 172 S CB 1.456 64.298 63.200 -0.597 0.000 1.026 172 S HN 0.353 nan 8.310 nan 0.000 0.486 173 P HA 0.133 nan 4.420 nan 0.000 0.269 173 P C -0.759 176.434 177.300 -0.177 0.000 1.215 173 P CA -0.283 62.725 63.100 -0.154 0.000 0.780 173 P CB 0.409 32.016 31.700 -0.155 0.000 0.898 174 N N 2.653 121.213 118.700 -0.232 0.000 2.498 174 N HA 0.110 4.850 4.740 0.000 0.000 0.287 174 N C -0.859 174.510 175.510 -0.234 0.000 1.097 174 N CA -0.162 52.781 53.050 -0.178 0.000 0.973 174 N CB 0.341 38.760 38.487 -0.112 0.000 1.153 174 N HN 0.281 nan 8.380 nan 0.000 0.472 175 N N 3.504 122.091 118.700 -0.188 0.000 2.407 175 N HA 0.354 5.094 4.740 0.000 0.000 0.277 175 N C -2.172 173.226 175.510 -0.187 0.000 0.995 175 N CA -2.019 50.854 53.050 -0.294 0.000 0.903 175 N CB 1.932 40.286 38.487 -0.221 0.000 1.218 175 N HN 0.374 nan 8.380 nan 0.000 0.487 176 P HA 0.083 nan 4.420 nan 0.000 0.267 176 P C 0.822 177.835 177.300 -0.478 0.000 1.289 176 P CA 0.408 63.092 63.100 -0.694 0.000 0.866 176 P CB 0.278 31.277 31.700 -1.169 0.000 1.309 177 T N -3.922 110.380 114.554 -0.420 0.000 3.023 177 T HA 0.143 4.494 4.350 0.000 0.000 0.266 177 T C 1.706 176.333 174.700 -0.121 0.000 1.093 177 T CA 1.355 63.221 62.100 -0.390 0.000 1.129 177 T CB -1.242 67.287 68.868 -0.565 0.000 0.899 177 T HN 0.190 nan 8.240 nan 0.000 0.491 178 G N 1.286 110.026 108.800 -0.101 0.000 2.179 178 G HA2 -0.082 3.878 3.960 0.000 0.000 0.260 178 G HA3 -0.082 3.878 3.960 0.000 0.000 0.260 178 G C 0.324 175.229 174.900 0.009 0.000 0.977 178 G CA 0.114 45.187 45.100 -0.045 0.000 0.641 178 G HN 1.278 nan 8.290 nan 0.000 0.533 179 A N -0.453 122.398 122.820 0.052 0.000 2.462 179 A HA 0.627 4.947 4.320 0.000 0.000 0.243 179 A C 0.377 177.992 177.584 0.052 0.000 1.076 179 A CA 0.560 52.688 52.037 0.152 0.000 0.773 179 A CB 0.992 20.202 19.000 0.351 0.000 1.010 179 A HN 1.164 nan 8.150 nan 0.000 0.493 180 V N 3.918 123.899 119.914 0.111 0.000 2.409 180 V HA 0.283 4.403 4.120 0.000 0.000 0.291 180 V C -1.040 175.192 176.094 0.229 0.000 1.020 180 V CA -0.592 61.738 62.300 0.049 0.000 0.848 180 V CB 0.892 32.745 31.823 0.051 0.000 0.990 180 V HN 0.707 nan 8.190 nan 0.000 0.430 181 Y N 6.201 126.549 120.300 0.081 0.000 2.359 181 Y HA 0.371 4.921 4.550 0.000 0.000 0.330 181 Y C -1.621 174.315 175.900 0.060 0.000 1.143 181 Y CA -3.451 54.693 58.100 0.072 0.000 1.318 181 Y CB -0.036 38.473 38.460 0.082 0.000 1.234 181 Y HN 0.426 nan 8.280 nan 0.000 0.522 182 P HA 0.068 nan 4.420 nan 0.000 0.275 182 P C 0.588 177.912 177.300 0.039 0.000 1.228 182 P CA -0.410 62.740 63.100 0.083 0.000 0.786 182 P CB 1.298 33.022 31.700 0.040 0.000 0.927 183 K N 2.235 122.590 120.400 -0.075 0.000 2.144 183 K HA -0.248 4.072 4.320 0.000 0.000 0.209 183 K C 1.234 177.667 176.600 -0.279 0.000 1.047 183 K CA 2.092 58.172 56.287 -0.345 0.000 0.927 183 K CB -0.062 32.039 32.500 -0.664 0.000 0.716 183 K HN 0.308 nan 8.250 nan 0.000 0.454 184 E N 0.173 120.276 120.200 -0.161 0.000 2.106 184 E HA -0.112 4.238 4.350 0.000 0.000 0.192 184 E C 1.954 178.533 176.600 -0.036 0.000 0.984 184 E CA 1.132 57.470 56.400 -0.103 0.000 0.806 184 E CB -0.073 29.580 29.700 -0.078 0.000 0.750 184 E HN 0.111 nan 8.360 nan 0.000 0.458 185 V N 0.618 120.530 119.914 -0.003 0.000 2.453 185 V HA -0.152 3.968 4.120 0.000 0.000 0.247 185 V C 1.909 178.045 176.094 0.070 0.000 1.048 185 V CA 0.895 63.204 62.300 0.014 0.000 1.049 185 V CB -0.285 31.527 31.823 -0.017 0.000 0.672 185 V HN 0.229 nan 8.190 nan 0.000 0.457 186 L N 0.193 121.499 121.223 0.138 0.000 2.083 186 L HA -0.142 4.198 4.340 0.000 0.000 0.209 186 L C 2.459 179.457 176.870 0.212 0.000 1.083 186 L CA 1.769 56.749 54.840 0.234 0.000 0.752 186 L CB -1.268 41.037 42.059 0.410 0.000 0.899 186 L HN 0.451 nan 8.230 nan 0.000 0.433 187 E N -0.718 119.576 120.200 0.158 0.000 2.072 187 E HA -0.173 4.177 4.350 0.000 0.000 0.191 187 E C 2.245 178.881 176.600 0.060 0.000 0.985 187 E CA 1.108 57.580 56.400 0.120 0.000 0.801 187 E CB -0.173 29.539 29.700 0.020 0.000 0.750 187 E HN 0.474 nan 8.360 nan 0.000 0.452 188 A N 1.374 124.216 122.820 0.037 0.000 1.908 188 A HA -0.174 4.146 4.320 0.000 0.000 0.218 188 A C 2.209 179.813 177.584 0.034 0.000 1.181 188 A CA 1.131 53.182 52.037 0.023 0.000 0.627 188 A CB -0.634 18.373 19.000 0.012 0.000 0.818 188 A HN 0.125 nan 8.150 nan 0.000 0.445 189 L N -0.992 120.266 121.223 0.058 0.000 2.027 189 L HA -0.170 4.170 4.340 0.000 0.000 0.206 189 L C 3.137 180.041 176.870 0.056 0.000 1.074 189 L CA 1.026 55.913 54.840 0.079 0.000 0.745 189 L CB -0.629 41.496 42.059 0.111 0.000 0.898 189 L HN 0.439 nan 8.230 nan 0.000 0.433 190 A N 0.151 123.001 122.820 0.048 0.000 1.883 190 A HA -0.220 4.100 4.320 0.000 0.000 0.217 190 A C 2.385 179.912 177.584 -0.095 0.000 1.186 190 A CA 1.518 53.552 52.037 -0.005 0.000 0.624 190 A CB -0.525 18.494 19.000 0.032 0.000 0.822 190 A HN 0.308 nan 8.150 nan 0.000 0.444 191 R N -0.645 119.820 120.500 -0.058 0.000 2.103 191 R HA -0.133 4.207 4.340 0.000 0.000 0.242 191 R C 2.076 178.303 176.300 -0.121 0.000 1.142 191 R CA 1.608 57.655 56.100 -0.088 0.000 0.960 191 R CB -0.663 29.615 30.300 -0.037 0.000 0.858 191 R HN 0.542 nan 8.270 nan 0.000 0.439 192 L N 0.101 121.281 121.223 -0.072 0.000 2.083 192 L HA -0.175 4.165 4.340 0.000 0.000 0.209 192 L C 2.700 179.348 176.870 -0.370 0.000 1.083 192 L CA 1.255 56.070 54.840 -0.042 0.000 0.752 192 L CB -0.559 41.528 42.059 0.046 0.000 0.899 192 L HN 0.244 nan 8.230 nan 0.000 0.433 193 A N -0.545 121.908 122.820 -0.613 0.000 1.898 193 A HA -0.122 4.198 4.320 0.000 0.000 0.216 193 A C 2.319 179.349 177.584 -0.924 0.000 1.181 193 A CA 1.628 52.956 52.037 -1.182 0.000 0.620 193 A CB -0.681 17.985 19.000 -0.556 0.000 0.819 193 A HN 0.190 nan 8.150 nan 0.000 0.442 194 V N -0.178 119.268 119.914 -0.780 0.000 2.453 194 V HA -0.184 3.936 4.120 0.000 0.000 0.247 194 V C 2.489 178.335 176.094 -0.413 0.000 1.048 194 V CA 2.015 63.800 62.300 -0.858 0.000 1.049 194 V CB -0.526 30.974 31.823 -0.538 0.000 0.672 194 V HN 0.665 nan 8.190 nan 0.000 0.457 195 E N -0.321 119.707 120.200 -0.287 0.000 2.107 195 E HA -0.184 4.166 4.350 0.000 0.000 0.191 195 E C 1.516 177.948 176.600 -0.280 0.000 0.982 195 E CA 1.156 57.429 56.400 -0.213 0.000 0.809 195 E CB 0.075 29.707 29.700 -0.113 0.000 0.756 195 E HN 0.762 nan 8.360 nan 0.000 0.459 196 H N -0.445 118.478 119.070 -0.245 0.000 2.542 196 H HA 0.140 4.696 4.556 0.000 0.000 0.283 196 H C -0.743 174.535 175.328 -0.083 0.000 1.059 196 H CA 0.268 56.255 56.048 -0.102 0.000 1.162 196 H CB 0.508 30.315 29.762 0.075 0.000 1.539 196 H HN 0.059 nan 8.280 nan 0.000 0.543 197 D N 0.578 120.918 120.400 -0.100 0.000 2.927 197 D HA -0.200 4.440 4.640 0.000 0.000 0.236 197 D C -0.984 175.355 176.300 0.064 0.000 1.163 197 D CA 0.800 54.809 54.000 0.016 0.000 0.801 197 D CB -1.148 39.675 40.800 0.039 0.000 0.975 197 D HN 0.379 nan 8.370 nan 0.000 0.413 198 F N -0.916 119.078 119.950 0.074 0.000 2.715 198 F HA 0.688 5.215 4.527 0.000 0.000 0.318 198 F C -1.032 174.757 175.800 -0.019 0.000 1.141 198 F CA -1.630 56.345 58.000 -0.041 0.000 0.950 198 F CB 0.567 39.584 39.000 0.028 0.000 1.374 198 F HN -0.164 nan 8.300 nan 0.000 0.477 199 Y N 1.768 122.357 120.300 0.481 0.000 2.309 199 Y HA 0.494 5.044 4.550 0.000 0.000 0.327 199 Y C 0.065 176.179 175.900 0.357 0.000 1.172 199 Y CA -0.811 57.473 58.100 0.306 0.000 1.280 199 Y CB 1.019 39.572 38.460 0.155 0.000 1.234 199 Y HN 0.590 nan 8.280 nan 0.000 0.512 200 L N 4.360 125.826 121.223 0.404 0.000 2.294 200 L HA 0.490 4.830 4.340 0.000 0.000 0.283 200 L C -1.392 175.573 176.870 0.157 0.000 1.015 200 L CA -0.811 54.193 54.840 0.273 0.000 0.831 200 L CB 0.849 43.021 42.059 0.188 0.000 1.217 200 L HN 0.404 nan 8.230 nan 0.000 0.420 201 V N 3.851 123.828 119.914 0.105 0.000 2.350 201 V HA 0.240 4.360 4.120 0.000 0.000 0.276 201 V C 0.391 176.487 176.094 0.003 0.000 1.028 201 V CA -0.263 62.038 62.300 0.002 0.000 0.860 201 V CB 1.425 33.211 31.823 -0.061 0.000 0.990 201 V HN 0.803 nan 8.190 nan 0.000 0.453 202 S N 3.458 119.152 115.700 -0.010 0.000 2.520 202 S HA 0.256 4.726 4.470 0.000 0.000 0.324 202 S C -0.471 174.134 174.600 0.008 0.000 1.069 202 S CA -0.670 57.535 58.200 0.007 0.000 1.121 202 S CB 0.513 63.709 63.200 -0.007 0.000 0.971 202 S HN 0.797 nan 8.310 nan 0.000 0.463 203 D N 4.022 124.441 120.400 0.031 0.000 2.422 203 D HA 0.171 4.811 4.640 0.000 0.000 0.227 203 D C 0.244 176.559 176.300 0.024 0.000 1.190 203 D CA -0.085 53.937 54.000 0.037 0.000 0.905 203 D CB 0.646 41.522 40.800 0.127 0.000 1.034 203 D HN 0.660 nan 8.370 nan 0.000 0.507 204 E N 2.819 123.028 120.200 0.015 0.000 2.496 204 E HA 0.059 4.409 4.350 0.000 0.000 0.202 204 E C 1.427 177.941 176.600 -0.143 0.000 1.021 204 E CA -0.107 56.306 56.400 0.021 0.000 1.015 204 E CB 0.228 30.039 29.700 0.185 0.000 1.102 204 E HN 0.525 nan 8.360 nan 0.000 0.452 205 I N -1.525 118.907 120.570 -0.231 0.000 2.423 205 I HA -0.259 3.912 4.170 0.000 0.000 0.254 205 I C 1.352 177.163 176.117 -0.511 0.000 1.151 205 I CA 1.468 62.526 61.300 -0.405 0.000 1.421 205 I CB -0.745 36.902 38.000 -0.588 0.000 1.079 205 I HN 0.118 nan 8.210 nan 0.000 0.431 206 Y N 1.885 122.019 120.300 -0.276 0.000 2.470 206 Y HA 0.106 4.656 4.550 0.000 0.000 0.284 206 Y C 2.198 177.873 175.900 -0.375 0.000 1.188 206 Y CA 0.063 57.978 58.100 -0.307 0.000 1.269 206 Y CB -0.889 37.377 38.460 -0.323 0.000 1.094 206 Y HN 0.399 nan 8.280 nan 0.000 0.518 207 E N -0.307 119.625 120.200 -0.446 0.000 2.169 207 E HA -0.317 4.033 4.350 0.000 0.000 0.202 207 E C 0.696 176.966 176.600 -0.549 0.000 1.016 207 E CA 2.331 58.239 56.400 -0.820 0.000 0.817 207 E CB -0.596 28.351 29.700 -1.255 0.000 0.736 207 E HN 0.625 nan 8.360 nan 0.000 0.462 208 H N -0.155 118.769 119.070 -0.244 0.000 2.539 208 H HA 0.218 4.774 4.556 0.000 0.000 0.267 208 H C 0.144 175.393 175.328 -0.131 0.000 0.982 208 H CA -0.007 55.939 56.048 -0.170 0.000 1.146 208 H CB 0.372 30.026 29.762 -0.179 0.000 1.382 208 H HN 0.089 nan 8.280 nan 0.000 0.577 209 L N 1.936 123.120 121.223 -0.065 0.000 2.589 209 L HA 0.264 4.604 4.340 0.000 0.000 0.244 209 L C -0.944 175.643 176.870 -0.472 0.000 1.159 209 L CA -0.352 54.409 54.840 -0.132 0.000 1.074 209 L CB 0.250 42.287 42.059 -0.036 0.000 1.391 209 L HN 0.160 nan 8.230 nan 0.000 0.423 210 L N 0.727 121.624 121.223 -0.544 0.000 2.381 210 L HA 0.384 4.724 4.340 0.000 0.000 0.274 210 L C -0.167 176.323 176.870 -0.633 0.000 0.988 210 L CA -0.122 54.389 54.840 -0.549 0.000 0.824 210 L CB 1.774 43.704 42.059 -0.214 0.000 1.263 210 L HN 0.148 nan 8.230 nan 0.000 0.410 211 Y N 1.859 122.201 120.300 0.069 0.000 2.524 211 Y HA 0.379 4.929 4.550 0.000 0.000 0.270 211 Y C 0.283 176.218 175.900 0.058 0.000 1.094 211 Y CA -0.401 57.742 58.100 0.071 0.000 1.276 211 Y CB 0.377 38.885 38.460 0.080 0.000 1.130 211 Y HN 0.519 nan 8.280 nan 0.000 0.536 212 E N -0.428 119.833 120.200 0.102 0.000 2.347 212 E HA 0.523 4.873 4.350 0.000 0.000 0.285 212 E C -0.064 176.573 176.600 0.061 0.000 0.925 212 E CA -0.141 56.311 56.400 0.087 0.000 0.779 212 E CB 1.636 31.397 29.700 0.103 0.000 1.233 212 E HN 0.238 nan 8.360 nan 0.000 0.414 213 G N 2.309 111.142 108.800 0.055 0.000 2.342 213 G HA2 -0.022 3.939 3.960 0.000 0.000 0.220 213 G HA3 -0.022 3.939 3.960 0.000 0.000 0.220 213 G C -1.357 173.576 174.900 0.056 0.000 1.243 213 G CA -0.503 44.629 45.100 0.054 0.000 1.083 213 G HN 0.567 nan 8.290 nan 0.000 0.500 214 E N -0.374 119.868 120.200 0.070 0.000 2.331 214 E HA 0.418 4.768 4.350 0.000 0.000 0.275 214 E C -1.322 175.361 176.600 0.139 0.000 0.895 214 E CA -0.807 55.650 56.400 0.093 0.000 0.753 214 E CB 2.216 31.966 29.700 0.084 0.000 1.216 214 E HN 0.629 nan 8.360 nan 0.000 0.434 215 H N 1.785 120.883 119.070 0.047 0.000 2.819 215 H HA 0.272 4.828 4.556 0.000 0.000 0.303 215 H C -1.412 173.999 175.328 0.139 0.000 1.058 215 H CA 0.024 56.099 56.048 0.046 0.000 1.471 215 H CB 0.069 29.809 29.762 -0.035 0.000 1.480 215 H HN 0.286 nan 8.280 nan 0.000 0.517 216 F N 3.643 123.332 119.950 -0.436 0.000 2.482 216 F HA 0.420 4.947 4.527 0.000 0.000 0.331 216 F C -0.681 174.863 175.800 -0.426 0.000 1.115 216 F CA -0.693 57.127 58.000 -0.301 0.000 0.955 216 F CB 1.496 40.417 39.000 -0.130 0.000 1.136 216 F HN 0.444 nan 8.300 nan 0.000 0.452 217 S N 8.221 123.317 115.700 -1.006 0.000 2.420 217 S HA 0.252 4.722 4.470 0.000 0.000 0.313 217 S C -1.821 172.199 174.600 -0.967 0.000 1.079 217 S CA -1.057 56.703 58.200 -0.733 0.000 1.104 217 S CB 1.163 64.137 63.200 -0.375 0.000 0.969 217 S HN 0.538 nan 8.310 nan 0.000 0.471 218 P HA -0.033 nan 4.420 nan 0.000 0.231 218 P C 1.352 178.540 177.300 -0.187 0.000 1.158 218 P CA 0.515 63.440 63.100 -0.292 0.000 0.763 218 P CB -0.106 31.579 31.700 -0.025 0.000 0.805 219 G N 0.656 109.332 108.800 -0.207 0.000 2.535 219 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 219 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 219 G C 1.696 176.528 174.900 -0.112 0.000 1.122 219 G CA 0.006 45.030 45.100 -0.126 0.000 0.769 219 G HN 0.290 nan 8.290 nan 0.000 0.549 220 R N -0.396 119.999 120.500 -0.176 0.000 2.115 220 R HA 0.051 4.391 4.340 0.000 0.000 0.226 220 R C 2.342 178.647 176.300 0.008 0.000 1.100 220 R CA 1.092 57.139 56.100 -0.089 0.000 0.980 220 R CB -0.296 29.930 30.300 -0.123 0.000 0.875 220 R HN 0.362 nan 8.270 nan 0.000 0.445 221 V N -0.564 119.371 119.914 0.034 0.000 3.590 221 V HA 0.358 4.478 4.120 0.000 0.000 0.265 221 V C 0.372 176.480 176.094 0.022 0.000 1.239 221 V CA 0.880 63.218 62.300 0.063 0.000 1.117 221 V CB 0.646 32.541 31.823 0.120 0.000 0.818 221 V HN 0.173 nan 8.190 nan 0.000 0.451 222 A N 1.021 123.849 122.820 0.013 0.000 3.453 222 A HA 0.584 4.904 4.320 0.000 0.000 0.262 222 A C -1.363 176.261 177.584 0.067 0.000 1.026 222 A CA -0.305 51.752 52.037 0.033 0.000 0.938 222 A CB 0.294 19.282 19.000 -0.020 0.000 1.246 222 A HN 0.353 nan 8.150 nan 0.000 0.546 223 P HA -0.201 nan 4.420 nan 0.000 0.216 223 P C 0.790 178.108 177.300 0.031 0.000 1.150 223 P CA 1.521 64.631 63.100 0.016 0.000 0.843 223 P CB 0.470 32.172 31.700 0.004 0.000 0.787 224 E N -2.034 118.201 120.200 0.058 0.000 2.478 224 E HA -0.064 4.287 4.350 0.000 0.000 0.194 224 E C 1.239 177.809 176.600 -0.050 0.000 1.045 224 E CA 0.525 56.925 56.400 -0.001 0.000 0.868 224 E CB -0.403 29.272 29.700 -0.041 0.000 0.885 224 E HN 0.465 nan 8.360 nan 0.000 0.505 225 H N -2.015 117.065 119.070 0.018 0.000 2.827 225 H HA 0.265 4.822 4.556 0.000 0.000 0.269 225 H C -0.381 175.024 175.328 0.129 0.000 1.031 225 H CA 0.310 56.383 56.048 0.041 0.000 1.202 225 H CB 0.995 30.724 29.762 -0.054 0.000 1.511 225 H HN -0.137 nan 8.280 nan 0.000 0.517 226 T N 1.465 116.121 114.554 0.170 0.000 2.797 226 T HA 0.485 4.835 4.350 0.000 0.000 0.279 226 T C -0.420 174.283 174.700 0.006 0.000 0.991 226 T CA -0.661 61.493 62.100 0.090 0.000 0.979 226 T CB 1.596 70.478 68.868 0.024 0.000 0.943 226 T HN 0.030 nan 8.240 nan 0.000 0.444 227 L N 3.156 124.365 121.223 -0.024 0.000 2.298 227 L HA 0.429 4.770 4.340 0.000 0.000 0.284 227 L C 0.280 177.081 176.870 -0.114 0.000 1.013 227 L CA -0.634 54.142 54.840 -0.106 0.000 0.824 227 L CB 1.373 43.337 42.059 -0.157 0.000 1.221 227 L HN 0.597 nan 8.230 nan 0.000 0.418 228 T N 2.856 117.309 114.554 -0.168 0.000 2.744 228 T HA 0.469 4.819 4.350 0.000 0.000 0.291 228 T C -0.019 174.610 174.700 -0.119 0.000 0.957 228 T CA -0.378 61.627 62.100 -0.159 0.000 1.002 228 T CB 1.425 70.132 68.868 -0.268 0.000 0.919 228 T HN 0.143 nan 8.240 nan 0.000 0.468 229 V N 5.100 124.990 119.914 -0.040 0.000 2.435 229 V HA 0.605 4.725 4.120 0.000 0.000 0.290 229 V C 0.211 176.325 176.094 0.033 0.000 1.030 229 V CA -0.722 61.577 62.300 -0.002 0.000 0.881 229 V CB 1.688 33.497 31.823 -0.023 0.000 0.983 229 V HN 0.802 nan 8.190 nan 0.000 0.445 230 N N 1.475 120.202 118.700 0.046 0.000 3.439 230 N HA 0.794 5.534 4.740 0.000 0.000 0.313 230 N C -0.566 174.680 175.510 -0.440 0.000 1.598 230 N CA 0.351 53.377 53.050 -0.041 0.000 0.830 230 N CB 2.445 41.102 38.487 0.284 0.000 1.849 230 N HN 0.939 nan 8.380 nan 0.000 0.598 231 G N -1.582 106.788 108.800 -0.716 0.000 2.325 231 G HA2 0.485 4.445 3.960 0.000 0.000 0.297 231 G HA3 0.485 4.445 3.960 0.000 0.000 0.297 231 G C -0.598 174.044 174.900 -0.431 0.000 1.448 231 G CA 0.225 44.692 45.100 -1.054 0.000 0.838 231 G HN 0.590 nan 8.290 nan 0.000 0.579 232 A N -0.385 122.338 122.820 -0.162 0.000 2.178 232 A HA 0.568 4.888 4.320 0.000 0.000 0.211 232 A C 2.540 180.191 177.584 0.111 0.000 1.157 232 A CA 1.800 53.980 52.037 0.239 0.000 0.780 232 A CB -0.545 18.632 19.000 0.296 0.000 0.828 232 A HN 2.063 nan 8.150 nan 0.000 0.476 233 A N 0.908 123.721 122.820 -0.012 0.000 1.869 233 A HA -0.225 4.095 4.320 0.000 0.000 0.218 233 A C 2.093 179.701 177.584 0.040 0.000 1.203 233 A CA 2.019 54.068 52.037 0.020 0.000 0.638 233 A CB -0.325 18.665 19.000 -0.017 0.000 0.831 233 A HN 0.366 nan 8.150 nan 0.000 0.450 234 K N -0.854 119.504 120.400 -0.070 0.000 2.166 234 K HA 0.225 4.545 4.320 0.000 0.000 0.201 234 K C 2.256 178.887 176.600 0.050 0.000 1.052 234 K CA 1.092 57.377 56.287 -0.003 0.000 0.969 234 K CB -0.703 31.613 32.500 -0.307 0.000 0.761 234 K HN 0.433 nan 8.250 nan 0.000 0.459 235 A N 0.688 123.418 122.820 -0.149 0.000 1.929 235 A HA -0.038 4.282 4.320 0.000 0.000 0.216 235 A C 1.160 178.526 177.584 -0.364 0.000 1.176 235 A CA 1.088 52.914 52.037 -0.351 0.000 0.628 235 A CB -0.367 18.201 19.000 -0.720 0.000 0.816 235 A HN 0.219 nan 8.150 nan 0.000 0.444 236 F N -1.149 118.878 119.950 0.128 0.000 2.708 236 F HA 0.578 5.105 4.527 0.000 0.000 0.300 236 F C 1.168 176.916 175.800 -0.086 0.000 1.118 236 F CA -0.419 57.569 58.000 -0.021 0.000 1.307 236 F CB -0.324 38.555 39.000 -0.202 0.000 0.986 236 F HN 0.257 nan 8.300 nan 0.000 0.522 237 A N 0.936 123.913 122.820 0.262 0.000 2.466 237 A HA -0.262 4.058 4.320 0.000 0.000 0.295 237 A C 0.598 178.286 177.584 0.173 0.000 1.465 237 A CA 1.091 53.289 52.037 0.269 0.000 0.744 237 A CB -1.999 17.231 19.000 0.382 0.000 1.098 237 A HN 0.534 nan 8.150 nan 0.000 0.402 238 M N 0.176 119.865 119.600 0.149 0.000 2.785 238 M HA 0.049 4.529 4.480 0.000 0.000 0.374 238 M C 1.725 178.193 176.300 0.280 0.000 1.221 238 M CA 0.598 55.986 55.300 0.148 0.000 0.912 238 M CB 0.182 32.681 32.600 -0.169 0.000 1.355 238 M HN 0.784 nan 8.290 nan 0.000 0.513 239 T N -2.411 112.292 114.554 0.249 0.000 2.720 239 T HA -0.118 4.232 4.350 0.000 0.000 0.268 239 T C 1.840 176.665 174.700 0.209 0.000 1.037 239 T CA 1.858 64.079 62.100 0.201 0.000 1.144 239 T CB -0.608 68.370 68.868 0.183 0.000 0.864 239 T HN 0.568 nan 8.240 nan 0.000 0.444 240 G N -0.586 108.354 108.800 0.233 0.000 2.598 240 G HA2 0.024 3.984 3.960 0.000 0.000 0.215 240 G HA3 0.024 3.984 3.960 0.000 0.000 0.215 240 G C 0.966 175.933 174.900 0.112 0.000 1.131 240 G CA -0.011 45.166 45.100 0.127 0.000 0.785 240 G HN 0.617 nan 8.290 nan 0.000 0.539 241 W N 0.147 121.466 121.300 0.031 0.000 2.584 241 W HA 0.243 4.903 4.660 0.000 0.000 0.264 241 W C 0.689 177.223 176.519 0.025 0.000 1.264 241 W CA -0.123 57.237 57.345 0.025 0.000 1.306 241 W CB 0.308 29.782 29.460 0.022 0.000 1.110 241 W HN -0.017 nan 8.180 nan 0.000 0.606 242 R N 0.229 120.869 120.500 0.234 0.000 3.152 242 R HA -0.178 4.162 4.340 0.000 0.000 0.252 242 R C -0.984 175.392 176.300 0.126 0.000 0.930 242 R CA 0.620 56.804 56.100 0.138 0.000 0.642 242 R CB -3.076 27.279 30.300 0.092 0.000 1.205 242 R HN 0.114 nan 8.270 nan 0.000 0.452 243 I N -0.020 120.618 120.570 0.113 0.000 2.468 243 I HA 0.512 4.682 4.170 0.000 0.000 0.285 243 I C 1.055 177.157 176.117 -0.025 0.000 1.039 243 I CA -0.401 60.951 61.300 0.088 0.000 1.074 243 I CB 1.857 39.934 38.000 0.128 0.000 1.228 243 I HN 0.348 nan 8.210 nan 0.000 0.436 244 G N 5.862 114.629 108.800 -0.054 0.000 2.714 244 G HA2 0.834 4.794 3.960 0.000 0.000 0.292 244 G HA3 0.834 4.794 3.960 0.000 0.000 0.292 244 G C -1.879 172.957 174.900 -0.107 0.000 1.308 244 G CA -0.436 44.502 45.100 -0.270 0.000 0.964 244 G HN 0.464 nan 8.290 nan 0.000 0.484 245 Y N -2.674 117.678 120.300 0.086 0.000 2.592 245 Y HA 0.810 5.360 4.550 0.000 0.000 0.334 245 Y C -0.151 175.846 175.900 0.162 0.000 1.136 245 Y CA -1.447 56.728 58.100 0.126 0.000 1.042 245 Y CB 1.257 39.811 38.460 0.156 0.000 1.325 245 Y HN 0.966 nan 8.280 nan 0.000 0.457 246 A N 0.585 123.588 122.820 0.305 0.000 2.594 246 A HA 0.934 5.254 4.320 0.000 0.000 0.291 246 A C -0.968 176.592 177.584 -0.040 0.000 1.105 246 A CA -0.336 51.757 52.037 0.093 0.000 0.694 246 A CB 1.123 20.120 19.000 -0.005 0.000 1.291 246 A HN 1.765 nan 8.150 nan 0.000 0.410 247 C N -1.110 118.014 119.300 -0.292 0.000 3.241 247 C HA 1.084 5.544 4.460 0.000 0.000 0.312 247 C C 0.335 175.169 174.990 -0.259 0.000 1.350 247 C CA 0.196 59.021 59.018 -0.323 0.000 1.415 247 C CB 1.110 28.470 27.740 -0.633 0.000 1.770 247 C HN 2.760 nan 8.230 nan 0.000 0.466 248 G N 0.533 109.227 108.800 -0.176 0.000 2.351 248 G HA2 0.508 4.468 3.960 0.000 0.000 0.279 248 G HA3 0.508 4.468 3.960 0.000 0.000 0.279 248 G C -3.582 171.273 174.900 -0.075 0.000 1.297 248 G CA -0.667 44.360 45.100 -0.123 0.000 0.886 248 G HN 0.622 nan 8.290 nan 0.000 0.493 249 P HA 0.216 nan 4.420 nan 0.000 0.261 249 P C 0.668 177.948 177.300 -0.032 0.000 1.183 249 P CA 0.194 63.280 63.100 -0.023 0.000 0.761 249 P CB 0.908 32.616 31.700 0.014 0.000 0.785 250 K N 3.873 124.258 120.400 -0.026 0.000 2.077 250 K HA -0.267 4.053 4.320 0.000 0.000 0.213 250 K C 1.889 178.475 176.600 -0.022 0.000 1.051 250 K CA 2.016 58.289 56.287 -0.023 0.000 0.929 250 K CB -0.163 32.328 32.500 -0.015 0.000 0.715 250 K HN 0.573 nan 8.250 nan 0.000 0.451 251 E N 0.247 120.438 120.200 -0.016 0.000 2.204 251 E HA -0.140 4.210 4.350 0.000 0.000 0.194 251 E C 1.823 178.407 176.600 -0.026 0.000 0.989 251 E CA 1.389 57.782 56.400 -0.013 0.000 0.824 251 E CB -0.271 29.429 29.700 -0.000 0.000 0.756 251 E HN 0.198 nan 8.360 nan 0.000 0.477 252 V N 1.561 121.448 119.914 -0.044 0.000 2.407 252 V HA -0.167 3.953 4.120 0.000 0.000 0.245 252 V C 2.595 178.636 176.094 -0.087 0.000 1.041 252 V CA 1.008 63.252 62.300 -0.093 0.000 1.040 252 V CB -0.340 31.381 31.823 -0.169 0.000 0.671 252 V HN 0.179 nan 8.190 nan 0.000 0.455 253 I N 0.722 121.251 120.570 -0.070 0.000 2.163 253 I HA -0.260 3.910 4.170 0.000 0.000 0.243 253 I C 2.469 178.565 176.117 -0.035 0.000 1.085 253 I CA 1.859 63.127 61.300 -0.054 0.000 1.347 253 I CB -1.234 36.741 38.000 -0.042 0.000 1.044 253 I HN 0.405 nan 8.210 nan 0.000 0.408 254 K N 1.354 121.736 120.400 -0.029 0.000 2.097 254 K HA -0.160 4.160 4.320 0.000 0.000 0.206 254 K C 2.098 178.686 176.600 -0.020 0.000 1.049 254 K CA 1.632 57.908 56.287 -0.019 0.000 0.933 254 K CB 0.030 32.521 32.500 -0.015 0.000 0.717 254 K HN 0.244 nan 8.250 nan 0.000 0.442 255 A N 1.096 123.898 122.820 -0.030 0.000 1.968 255 A HA -0.080 4.240 4.320 0.000 0.000 0.217 255 A C 2.096 179.661 177.584 -0.031 0.000 1.169 255 A CA 1.252 53.271 52.037 -0.030 0.000 0.638 255 A CB -0.342 18.633 19.000 -0.041 0.000 0.812 255 A HN 0.347 nan 8.150 nan 0.000 0.446 256 M N -0.578 118.997 119.600 -0.041 0.000 2.175 256 M HA -0.092 4.388 4.480 0.000 0.000 0.264 256 M C 2.450 178.749 176.300 -0.002 0.000 1.063 256 M CA 1.289 56.570 55.300 -0.031 0.000 1.119 256 M CB -0.275 32.298 32.600 -0.046 0.000 1.377 256 M HN 0.463 nan 8.290 nan 0.000 0.415 257 A N -0.600 122.219 122.820 -0.003 0.000 1.969 257 A HA -0.115 4.205 4.320 0.000 0.000 0.218 257 A C 2.238 179.827 177.584 0.008 0.000 1.169 257 A CA 1.924 53.965 52.037 0.007 0.000 0.635 257 A CB -0.645 18.356 19.000 0.002 0.000 0.810 257 A HN 0.429 nan 8.150 nan 0.000 0.445 258 S N -0.461 115.241 115.700 0.003 0.000 2.402 258 S HA -0.090 4.380 4.470 0.000 0.000 0.229 258 S C 1.818 176.428 174.600 0.016 0.000 1.021 258 S CA 1.283 59.486 58.200 0.005 0.000 0.974 258 S CB -0.283 62.917 63.200 -0.000 0.000 0.800 258 S HN 0.358 nan 8.310 nan 0.000 0.484 259 V N 1.414 121.341 119.914 0.022 0.000 2.427 259 V HA -0.112 4.008 4.120 0.000 0.000 0.248 259 V C 2.378 178.512 176.094 0.066 0.000 1.051 259 V CA 1.629 63.957 62.300 0.046 0.000 1.048 259 V CB -0.784 31.067 31.823 0.047 0.000 0.666 259 V HN 0.405 nan 8.190 nan 0.000 0.456 260 S N -0.413 115.319 115.700 0.055 0.000 2.368 260 S HA -0.203 4.267 4.470 0.000 0.000 0.224 260 S C 2.126 176.747 174.600 0.035 0.000 1.029 260 S CA 1.663 59.896 58.200 0.056 0.000 0.988 260 S CB -0.365 62.863 63.200 0.047 0.000 0.838 260 S HN 0.559 nan 8.310 nan 0.000 0.462 261 R N 1.165 121.676 120.500 0.018 0.000 2.127 261 R HA -0.082 4.258 4.340 0.000 0.000 0.238 261 R C 1.617 177.916 176.300 -0.002 0.000 1.134 261 R CA 1.414 57.512 56.100 -0.004 0.000 0.975 261 R CB -0.100 30.193 30.300 -0.012 0.000 0.865 261 R HN 0.444 nan 8.270 nan 0.000 0.447 262 Q N -0.923 118.889 119.800 0.019 0.000 2.280 262 Q HA 0.067 4.407 4.340 0.000 0.000 0.201 262 Q C 0.918 176.945 176.000 0.044 0.000 0.890 262 Q CA 0.539 56.358 55.803 0.026 0.000 0.947 262 Q CB 1.182 29.940 28.738 0.034 0.000 1.081 262 Q HN 0.425 nan 8.270 nan 0.000 0.502 263 S N -1.398 114.332 115.700 0.051 0.000 3.730 263 S HA -0.022 4.448 4.470 0.000 0.000 0.218 263 S C 1.848 176.475 174.600 0.045 0.000 1.053 263 S CA 0.493 58.730 58.200 0.062 0.000 0.878 263 S CB -0.297 62.965 63.200 0.103 0.000 1.064 263 S HN 0.210 nan 8.310 nan 0.000 0.583 264 T N -1.387 113.194 114.554 0.046 0.000 3.040 264 T HA 0.348 4.698 4.350 0.000 0.000 0.250 264 T C 1.070 175.801 174.700 0.051 0.000 1.058 264 T CA 0.991 63.118 62.100 0.045 0.000 0.988 264 T CB -0.143 68.752 68.868 0.044 0.000 0.993 264 T HN 0.477 nan 8.240 nan 0.000 0.519 265 T N 0.375 114.946 114.554 0.029 0.000 13.229 265 T HA -0.230 4.120 4.350 0.000 0.000 0.418 265 T C 0.255 174.969 174.700 0.023 0.000 1.449 265 T CA 1.550 63.649 62.100 -0.002 0.000 2.373 265 T CB -1.805 67.043 68.868 -0.033 0.000 2.798 265 T HN 0.924 nan 8.240 nan 0.000 0.615 266 S N 0.935 116.674 115.700 0.066 0.000 2.586 266 S HA 0.552 5.022 4.470 0.000 0.000 0.277 266 S C -3.156 171.498 174.600 0.090 0.000 1.131 266 S CA -0.999 57.246 58.200 0.075 0.000 0.848 266 S CB 1.722 64.974 63.200 0.088 0.000 1.091 266 S HN 0.180 nan 8.310 nan 0.000 0.453 267 P HA 0.251 nan 4.420 nan 0.000 0.274 267 P C -1.104 176.256 177.300 0.099 0.000 1.246 267 P CA -0.262 62.889 63.100 0.085 0.000 0.795 267 P CB 0.194 31.944 31.700 0.082 0.000 1.006 268 D N -0.444 120.016 120.400 0.100 0.000 2.520 268 D HA -0.054 4.586 4.640 0.000 0.000 0.243 268 D C 0.686 177.068 176.300 0.136 0.000 1.160 268 D CA 0.614 54.678 54.000 0.106 0.000 0.877 268 D CB 0.231 41.084 40.800 0.087 0.000 1.150 268 D HN 0.211 nan 8.370 nan 0.000 0.494 269 T N 3.745 118.390 114.554 0.152 0.000 2.759 269 T HA -0.173 4.177 4.350 0.000 0.000 0.269 269 T C 1.793 176.698 174.700 0.341 0.000 1.042 269 T CA 1.131 63.370 62.100 0.231 0.000 1.140 269 T CB -0.210 68.803 68.868 0.243 0.000 0.864 269 T HN 0.455 nan 8.240 nan 0.000 0.455 270 I N 1.622 122.344 120.570 0.254 0.000 2.226 270 I HA -0.105 4.065 4.170 0.000 0.000 0.245 270 I C 2.762 179.082 176.117 0.337 0.000 1.100 270 I CA 1.176 62.638 61.300 0.271 0.000 1.374 270 I CB -0.556 37.536 38.000 0.153 0.000 1.057 270 I HN 0.168 nan 8.210 nan 0.000 0.413 271 A N -0.302 122.705 122.820 0.312 0.000 1.969 271 A HA -0.204 4.116 4.320 0.000 0.000 0.218 271 A C 2.284 179.988 177.584 0.200 0.000 1.169 271 A CA 1.312 53.590 52.037 0.401 0.000 0.635 271 A CB -0.515 18.712 19.000 0.379 0.000 0.810 271 A HN 0.493 nan 8.150 nan 0.000 0.445 272 Q N -1.677 118.195 119.800 0.121 0.000 2.079 272 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 272 Q C 1.884 177.785 176.000 -0.165 0.000 0.974 272 Q CA 1.540 57.310 55.803 -0.056 0.000 0.840 272 Q CB -0.215 28.438 28.738 -0.141 0.000 0.898 272 Q HN 0.902 nan 8.270 nan 0.000 0.430 273 W N 0.392 121.705 121.300 0.022 0.000 2.436 273 W HA -0.044 4.616 4.660 0.000 0.000 0.284 273 W C 2.419 178.905 176.519 -0.055 0.000 1.225 273 W CA 0.920 58.259 57.345 -0.011 0.000 1.271 273 W CB -0.145 29.319 29.460 0.007 0.000 1.114 273 W HN 0.134 nan 8.180 nan 0.000 0.559 274 A N -0.461 122.443 122.820 0.141 0.000 1.930 274 A HA -0.148 4.172 4.320 0.000 0.000 0.217 274 A C 1.870 179.294 177.584 -0.267 0.000 1.175 274 A CA 2.122 54.115 52.037 -0.073 0.000 0.627 274 A CB -1.093 17.834 19.000 -0.123 0.000 0.815 274 A HN 0.198 nan 8.150 nan 0.000 0.443 275 T N 0.063 114.484 114.554 -0.223 0.000 2.904 275 T HA -0.081 4.269 4.350 0.000 0.000 0.267 275 T C 1.800 176.340 174.700 -0.268 0.000 1.059 275 T CA 1.277 63.217 62.100 -0.267 0.000 1.137 275 T CB -0.309 68.486 68.868 -0.123 0.000 0.879 275 T HN 0.337 nan 8.240 nan 0.000 0.467 276 L N 1.754 122.847 121.223 -0.216 0.000 2.042 276 L HA -0.091 4.249 4.340 0.000 0.000 0.210 276 L C 2.366 179.131 176.870 -0.174 0.000 1.076 276 L CA 1.930 56.646 54.840 -0.206 0.000 0.749 276 L CB -0.563 41.380 42.059 -0.193 0.000 0.893 276 L HN 0.129 nan 8.230 nan 0.000 0.432 277 E N -0.127 119.978 120.200 -0.158 0.000 2.077 277 E HA -0.172 4.178 4.350 0.000 0.000 0.193 277 E C 2.097 178.557 176.600 -0.233 0.000 0.989 277 E CA 1.480 57.791 56.400 -0.148 0.000 0.800 277 E CB -0.383 29.227 29.700 -0.149 0.000 0.746 277 E HN 0.554 nan 8.360 nan 0.000 0.452 278 A N 0.301 122.855 122.820 -0.442 0.000 1.972 278 A HA -0.106 4.214 4.320 0.000 0.000 0.219 278 A C 2.228 179.498 177.584 -0.522 0.000 1.169 278 A CA 1.313 52.939 52.037 -0.685 0.000 0.635 278 A CB -0.527 17.773 19.000 -1.166 0.000 0.810 278 A HN 0.355 nan 8.150 nan 0.000 0.446 279 L N -0.729 120.277 121.223 -0.362 0.000 2.162 279 L HA -0.064 4.276 4.340 0.000 0.000 0.205 279 L C 2.788 179.568 176.870 -0.150 0.000 1.086 279 L CA 1.672 56.368 54.840 -0.241 0.000 0.778 279 L CB -0.449 41.455 42.059 -0.259 0.000 0.928 279 L HN 0.632 nan 8.230 nan 0.000 0.446 280 T N -4.667 109.810 114.554 -0.127 0.000 3.037 280 T HA -0.008 4.342 4.350 0.000 0.000 0.252 280 T C 1.120 175.790 174.700 -0.050 0.000 1.073 280 T CA -0.048 62.006 62.100 -0.078 0.000 1.091 280 T CB -0.185 68.645 68.868 -0.063 0.000 0.935 280 T HN 0.004 nan 8.240 nan 0.000 0.488 281 N N 1.940 120.616 118.700 -0.039 0.000 3.188 281 N HA 0.167 4.907 4.740 0.000 0.000 0.279 281 N C 0.889 176.366 175.510 -0.055 0.000 1.213 281 N CA -0.133 52.900 53.050 -0.028 0.000 1.138 281 N CB 0.479 38.986 38.487 0.034 0.000 1.417 281 N HN 0.494 nan 8.380 nan 0.000 0.526 282 Q N 0.185 119.958 119.800 -0.045 0.000 2.135 282 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 282 Q C 1.610 177.583 176.000 -0.045 0.000 0.981 282 Q CA 1.575 57.359 55.803 -0.033 0.000 0.856 282 Q CB 0.139 28.864 28.738 -0.021 0.000 0.902 282 Q HN 0.570 nan 8.270 nan 0.000 0.425 283 E N 0.714 120.875 120.200 -0.066 0.000 2.072 283 E HA -0.149 4.201 4.350 0.000 0.000 0.191 283 E C 1.868 178.397 176.600 -0.119 0.000 0.985 283 E CA 1.467 57.823 56.400 -0.073 0.000 0.801 283 E CB -0.457 29.206 29.700 -0.061 0.000 0.750 283 E HN 0.320 nan 8.360 nan 0.000 0.452 284 A N 1.237 123.918 122.820 -0.231 0.000 1.930 284 A HA 0.003 4.323 4.320 0.000 0.000 0.215 284 A C 2.458 179.839 177.584 -0.339 0.000 1.176 284 A CA 1.366 53.154 52.037 -0.416 0.000 0.632 284 A CB -0.470 18.012 19.000 -0.864 0.000 0.819 284 A HN 0.254 nan 8.150 nan 0.000 0.445 285 S N -0.907 114.675 115.700 -0.197 0.000 2.383 285 S HA -0.109 4.361 4.470 0.000 0.000 0.227 285 S C 2.091 176.791 174.600 0.166 0.000 1.026 285 S CA 1.247 59.518 58.200 0.117 0.000 0.981 285 S CB -0.248 63.032 63.200 0.133 0.000 0.818 285 S HN 0.631 nan 8.310 nan 0.000 0.472 286 R N 0.962 121.491 120.500 0.049 0.000 2.090 286 R HA 0.041 4.381 4.340 0.000 0.000 0.228 286 R C 2.382 178.689 176.300 0.012 0.000 1.110 286 R CA 1.035 57.149 56.100 0.024 0.000 0.973 286 R CB -0.386 29.914 30.300 -0.000 0.000 0.869 286 R HN 0.367 nan 8.270 nan 0.000 0.440 287 A N 0.502 123.323 122.820 0.002 0.000 1.908 287 A HA -0.221 4.099 4.320 0.000 0.000 0.218 287 A C 1.926 179.508 177.584 -0.004 0.000 1.181 287 A CA 1.378 53.407 52.037 -0.012 0.000 0.627 287 A CB -0.731 18.254 19.000 -0.024 0.000 0.818 287 A HN 0.517 nan 8.150 nan 0.000 0.445 288 F N 0.360 120.271 119.950 -0.066 0.000 2.113 288 F HA -0.099 4.428 4.527 0.000 0.000 0.297 288 F C 2.260 177.986 175.800 -0.123 0.000 1.103 288 F CA 1.810 59.763 58.000 -0.078 0.000 1.248 288 F CB -0.304 38.713 39.000 0.028 0.000 0.999 288 F HN 0.017 nan 8.300 nan 0.000 0.475 289 V N 0.767 120.664 119.914 -0.029 0.000 2.332 289 V HA -0.272 3.848 4.120 0.000 0.000 0.248 289 V C 2.404 178.381 176.094 -0.195 0.000 1.055 289 V CA 2.179 64.395 62.300 -0.140 0.000 1.038 289 V CB -0.629 31.131 31.823 -0.104 0.000 0.651 289 V HN 0.317 nan 8.190 nan 0.000 0.450 290 E N -0.643 119.473 120.200 -0.141 0.000 2.106 290 E HA -0.202 4.148 4.350 0.000 0.000 0.192 290 E C 2.114 178.602 176.600 -0.186 0.000 0.984 290 E CA 1.121 57.454 56.400 -0.112 0.000 0.806 290 E CB -0.493 29.169 29.700 -0.062 0.000 0.750 290 E HN 0.467 nan 8.360 nan 0.000 0.458 291 M N 0.915 120.338 119.600 -0.296 0.000 2.132 291 M HA -0.061 4.419 4.480 0.000 0.000 0.263 291 M C 2.067 178.030 176.300 -0.562 0.000 1.065 291 M CA 1.724 56.801 55.300 -0.373 0.000 1.122 291 M CB -0.551 31.806 32.600 -0.404 0.000 1.365 291 M HN 0.021 nan 8.290 nan 0.000 0.411 292 A N 0.636 122.945 122.820 -0.851 0.000 1.873 292 A HA -0.195 4.125 4.320 0.000 0.000 0.215 292 A C 2.342 179.575 177.584 -0.584 0.000 1.186 292 A CA 1.833 53.240 52.037 -1.050 0.000 0.616 292 A CB -0.851 17.500 19.000 -1.082 0.000 0.823 292 A HN 0.632 nan 8.150 nan 0.000 0.442 293 R N 0.007 120.411 120.500 -0.159 0.000 2.103 293 R HA -0.253 4.087 4.340 0.000 0.000 0.242 293 R C 2.137 178.537 176.300 0.167 0.000 1.142 293 R CA 2.180 58.407 56.100 0.212 0.000 0.960 293 R CB -0.310 30.085 30.300 0.158 0.000 0.858 293 R HN 0.681 nan 8.270 nan 0.000 0.439 294 E N 0.026 120.221 120.200 -0.009 0.000 2.031 294 E HA -0.186 4.165 4.350 0.000 0.000 0.193 294 E C 1.824 178.405 176.600 -0.030 0.000 0.994 294 E CA 1.677 58.070 56.400 -0.012 0.000 0.800 294 E CB -0.279 29.388 29.700 -0.054 0.000 0.752 294 E HN 0.444 nan 8.360 nan 0.000 0.447 295 A N -0.189 122.568 122.820 -0.106 0.000 1.908 295 A HA -0.193 4.128 4.320 0.000 0.000 0.218 295 A C 2.066 179.661 177.584 0.018 0.000 1.181 295 A CA 1.710 53.711 52.037 -0.059 0.000 0.627 295 A CB -1.080 17.912 19.000 -0.014 0.000 0.818 295 A HN 0.479 nan 8.150 nan 0.000 0.445 296 Y N -0.432 119.953 120.300 0.143 0.000 2.181 296 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 296 Y C 2.535 178.369 175.900 -0.110 0.000 1.146 296 Y CA 1.274 59.478 58.100 0.173 0.000 1.164 296 Y CB -0.704 37.956 38.460 0.333 0.000 0.982 296 Y HN 0.310 nan 8.280 nan 0.000 0.515 297 R N 0.530 120.959 120.500 -0.118 0.000 2.083 297 R HA -0.191 4.149 4.340 0.000 0.000 0.237 297 R C 2.352 178.533 176.300 -0.197 0.000 1.137 297 R CA 1.570 57.468 56.100 -0.337 0.000 0.951 297 R CB -0.178 30.051 30.300 -0.119 0.000 0.851 297 R HN 0.282 nan 8.270 nan 0.000 0.434 298 R N -0.025 120.421 120.500 -0.090 0.000 2.080 298 R HA -0.132 4.208 4.340 0.000 0.000 0.236 298 R C 2.489 178.728 176.300 -0.101 0.000 1.137 298 R CA 2.113 58.169 56.100 -0.072 0.000 0.943 298 R CB -0.171 30.110 30.300 -0.032 0.000 0.846 298 R HN 0.264 nan 8.270 nan 0.000 0.431 299 R N -0.237 120.221 120.500 -0.071 0.000 2.096 299 R HA -0.115 4.225 4.340 0.000 0.000 0.235 299 R C 2.408 178.495 176.300 -0.355 0.000 1.127 299 R CA 1.254 57.301 56.100 -0.088 0.000 0.968 299 R CB -0.322 30.048 30.300 0.116 0.000 0.861 299 R HN 0.198 nan 8.270 nan 0.000 0.440 300 R N 1.113 121.216 120.500 -0.661 0.000 2.070 300 R HA -0.160 4.180 4.340 0.000 0.000 0.233 300 R C 1.196 177.227 176.300 -0.448 0.000 1.137 300 R CA 2.055 57.564 56.100 -0.986 0.000 0.945 300 R CB -0.172 29.593 30.300 -0.891 0.000 0.845 300 R HN 0.134 nan 8.270 nan 0.000 0.430 301 D N 1.007 121.233 120.400 -0.290 0.000 2.149 301 D HA -0.201 4.439 4.640 0.000 0.000 0.198 301 D C 1.888 178.116 176.300 -0.120 0.000 0.990 301 D CA 1.026 54.929 54.000 -0.162 0.000 0.839 301 D CB -0.263 40.468 40.800 -0.115 0.000 0.948 301 D HN 0.304 nan 8.370 nan 0.000 0.460 302 L N 0.212 121.363 121.223 -0.120 0.000 2.056 302 L HA -0.097 4.243 4.340 0.000 0.000 0.207 302 L C 2.256 179.091 176.870 -0.057 0.000 1.078 302 L CA 0.926 55.723 54.840 -0.071 0.000 0.749 302 L CB -0.160 41.863 42.059 -0.060 0.000 0.901 302 L HN 0.053 nan 8.230 nan 0.000 0.433 303 L N -0.184 120.983 121.223 -0.093 0.000 2.046 303 L HA -0.240 4.100 4.340 0.000 0.000 0.208 303 L C 2.604 179.458 176.870 -0.026 0.000 1.077 303 L CA 1.479 56.297 54.840 -0.037 0.000 0.747 303 L CB -0.236 41.781 42.059 -0.070 0.000 0.896 303 L HN 0.382 nan 8.230 nan 0.000 0.432 304 L N -0.581 120.598 121.223 -0.073 0.000 2.056 304 L HA -0.248 4.092 4.340 0.000 0.000 0.207 304 L C 2.409 179.265 176.870 -0.023 0.000 1.078 304 L CA 1.258 56.072 54.840 -0.044 0.000 0.749 304 L CB -0.441 41.582 42.059 -0.060 0.000 0.901 304 L HN 0.286 nan 8.230 nan 0.000 0.433 305 E N 0.120 120.303 120.200 -0.028 0.000 2.038 305 E HA -0.200 4.150 4.350 0.000 0.000 0.195 305 E C 2.180 178.781 176.600 0.002 0.000 1.000 305 E CA 1.317 57.709 56.400 -0.014 0.000 0.803 305 E CB -0.325 29.365 29.700 -0.017 0.000 0.750 305 E HN 0.495 nan 8.360 nan 0.000 0.448 306 G N 0.696 109.504 108.800 0.014 0.000 2.440 306 G HA2 -0.260 3.701 3.960 0.000 0.000 0.218 306 G HA3 -0.260 3.701 3.960 0.000 0.000 0.218 306 G C 1.517 176.446 174.900 0.048 0.000 1.154 306 G CA 0.696 45.822 45.100 0.042 0.000 0.767 306 G HN 0.124 nan 8.290 nan 0.000 0.552 307 L N 0.028 121.269 121.223 0.031 0.000 2.027 307 L HA -0.085 4.255 4.340 0.000 0.000 0.206 307 L C 3.197 180.059 176.870 -0.014 0.000 1.074 307 L CA 1.584 56.420 54.840 -0.007 0.000 0.745 307 L CB -0.945 41.097 42.059 -0.029 0.000 0.898 307 L HN 0.174 nan 8.230 nan 0.000 0.433 308 T N 0.058 114.608 114.554 -0.007 0.000 2.665 308 T HA -0.251 4.099 4.350 0.000 0.000 0.268 308 T C 1.912 176.611 174.700 -0.002 0.000 1.035 308 T CA 1.622 63.718 62.100 -0.006 0.000 1.151 308 T CB -0.230 68.635 68.868 -0.004 0.000 0.862 308 T HN 0.474 nan 8.240 nan 0.000 0.438 309 A N 0.666 123.489 122.820 0.005 0.000 2.019 309 A HA 0.043 4.363 4.320 0.000 0.000 0.219 309 A C 2.132 179.722 177.584 0.011 0.000 1.164 309 A CA 1.135 53.178 52.037 0.009 0.000 0.644 309 A CB -0.638 18.371 19.000 0.016 0.000 0.805 309 A HN 0.532 nan 8.150 nan 0.000 0.449 310 L N -1.506 119.724 121.223 0.011 0.000 2.554 310 L HA 0.172 4.512 4.340 0.000 0.000 0.226 310 L C 1.674 178.538 176.870 -0.010 0.000 1.137 310 L CA 0.540 55.386 54.840 0.009 0.000 0.863 310 L CB -0.145 41.922 42.059 0.015 0.000 0.985 310 L HN 0.578 nan 8.230 nan 0.000 0.451 311 G N 0.559 109.350 108.800 -0.015 0.000 2.136 311 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 311 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 311 G C 0.056 174.935 174.900 -0.036 0.000 0.989 311 G CA -0.197 44.891 45.100 -0.020 0.000 0.682 311 G HN 0.211 nan 8.290 nan 0.000 0.522 312 L N 0.195 121.387 121.223 -0.053 0.000 2.334 312 L HA 0.506 4.846 4.340 0.000 0.000 0.277 312 L C 0.777 177.616 176.870 -0.053 0.000 1.075 312 L CA -0.663 54.129 54.840 -0.079 0.000 0.804 312 L CB 1.190 43.160 42.059 -0.147 0.000 1.174 312 L HN -0.007 nan 8.230 nan 0.000 0.438 313 K N 2.481 122.854 120.400 -0.045 0.000 2.156 313 K HA 0.802 5.122 4.320 0.000 0.000 0.271 313 K C -0.748 175.864 176.600 0.020 0.000 0.995 313 K CA -0.447 55.833 56.287 -0.011 0.000 0.890 313 K CB 1.831 34.327 32.500 -0.007 0.000 1.073 313 K HN 0.689 nan 8.250 nan 0.000 0.454 314 A N 1.838 124.689 122.820 0.052 0.000 2.605 314 A HA 0.392 4.712 4.320 0.000 0.000 0.294 314 A C -1.237 176.414 177.584 0.111 0.000 1.062 314 A CA -0.741 51.360 52.037 0.106 0.000 0.682 314 A CB 1.238 20.285 19.000 0.079 0.000 1.278 314 A HN 0.369 nan 8.150 nan 0.000 0.410 315 V N 2.191 122.208 119.914 0.171 0.000 2.498 315 V HA 0.323 4.443 4.120 0.000 0.000 0.279 315 V C 0.988 177.165 176.094 0.138 0.000 1.048 315 V CA -0.326 62.064 62.300 0.150 0.000 0.967 315 V CB 1.171 33.124 31.823 0.216 0.000 0.988 315 V HN 0.856 nan 8.190 nan 0.000 0.473 316 R N 7.313 127.872 120.500 0.098 0.000 2.404 316 R HA 0.190 4.530 4.340 0.000 0.000 0.315 316 R C -2.154 174.216 176.300 0.118 0.000 1.032 316 R CA -1.012 55.141 56.100 0.088 0.000 0.992 316 R CB 0.545 30.881 30.300 0.060 0.000 0.959 316 R HN 0.550 nan 8.270 nan 0.000 0.428 317 P HA 0.133 nan 4.420 nan 0.000 0.278 317 P C -0.736 176.686 177.300 0.205 0.000 1.238 317 P CA -0.389 62.810 63.100 0.164 0.000 0.794 317 P CB 1.826 33.639 31.700 0.189 0.000 0.955 318 S N 0.033 115.845 115.700 0.187 0.000 2.526 318 S HA 0.377 4.847 4.470 0.000 0.000 0.220 318 S C 0.815 175.481 174.600 0.109 0.000 1.017 318 S CA 0.062 58.382 58.200 0.201 0.000 0.930 318 S CB 0.530 63.799 63.200 0.114 0.000 0.856 318 S HN 0.813 nan 8.310 nan 0.000 0.497 319 G N 0.022 108.847 108.800 0.042 0.000 2.708 319 G HA2 0.715 4.675 3.960 0.000 0.000 0.289 319 G HA3 0.715 4.675 3.960 0.000 0.000 0.289 319 G C -0.393 174.393 174.900 -0.189 0.000 1.416 319 G CA -0.018 44.960 45.100 -0.203 0.000 0.829 319 G HN 0.722 nan 8.290 nan 0.000 0.480 320 A N -1.136 121.441 122.820 -0.405 0.000 6.088 320 A HA 0.197 4.517 4.320 0.000 0.000 0.261 320 A C 0.200 177.352 177.584 -0.719 0.000 2.138 320 A CA 1.646 53.167 52.037 -0.860 0.000 0.708 320 A CB -1.477 16.735 19.000 -1.313 0.000 1.068 320 A HN 2.370 nan 8.150 nan 0.000 0.364 321 F N -3.233 116.046 119.950 -1.119 0.000 2.677 321 F HA 0.735 5.262 4.527 0.000 0.000 0.388 321 F C -0.565 174.261 175.800 -1.623 0.000 1.400 321 F CA -0.962 56.097 58.000 -1.568 0.000 1.162 321 F CB -0.460 37.635 39.000 -1.509 0.000 1.135 321 F HN 0.510 nan 8.300 nan 0.000 0.516 322 Y N -0.408 119.637 120.300 -0.425 0.000 2.536 322 Y HA 0.796 5.347 4.550 0.000 0.000 0.347 322 Y C -0.512 175.416 175.900 0.047 0.000 1.000 322 Y CA -2.246 55.753 58.100 -0.168 0.000 1.051 322 Y CB 2.325 40.615 38.460 -0.282 0.000 1.259 322 Y HN -0.082 nan 8.280 nan 0.000 0.468 323 V N 3.338 123.402 119.914 0.251 0.000 2.686 323 V HA 0.349 4.469 4.120 0.000 0.000 0.306 323 V C -0.800 175.344 176.094 0.084 0.000 1.065 323 V CA -0.949 61.459 62.300 0.179 0.000 0.894 323 V CB 2.216 34.159 31.823 0.201 0.000 1.004 323 V HN 0.595 nan 8.190 nan 0.000 0.424 324 L N 5.134 126.381 121.223 0.040 0.000 2.255 324 L HA 0.544 4.884 4.340 0.000 0.000 0.289 324 L C -0.103 176.872 176.870 0.175 0.000 1.046 324 L CA -0.002 54.851 54.840 0.021 0.000 0.816 324 L CB 1.197 43.165 42.059 -0.152 0.000 1.197 324 L HN 0.647 nan 8.230 nan 0.000 0.427 325 M N 4.083 123.764 119.600 0.135 0.000 2.238 325 M HA 0.212 4.692 4.480 0.000 0.000 0.350 325 M C -0.349 175.948 176.300 -0.006 0.000 1.138 325 M CA -0.580 54.765 55.300 0.075 0.000 1.040 325 M CB 1.343 33.923 32.600 -0.034 0.000 1.639 325 M HN 0.417 nan 8.290 nan 0.000 0.451 326 D N 3.233 123.575 120.400 -0.097 0.000 2.401 326 D HA 0.006 4.646 4.640 0.000 0.000 0.254 326 D C 0.645 176.802 176.300 -0.239 0.000 1.192 326 D CA 0.358 54.134 54.000 -0.373 0.000 0.885 326 D CB 1.111 41.799 40.800 -0.186 0.000 1.147 326 D HN 0.770 nan 8.370 nan 0.000 0.478 327 T N -0.129 114.277 114.554 -0.247 0.000 3.122 327 T HA 0.039 4.389 4.350 0.000 0.000 0.250 327 T C 1.747 176.390 174.700 -0.095 0.000 1.067 327 T CA -0.167 61.853 62.100 -0.133 0.000 0.966 327 T CB 0.134 68.954 68.868 -0.081 0.000 1.002 327 T HN 0.175 nan 8.240 nan 0.000 0.542 328 S N 3.308 118.945 115.700 -0.106 0.000 2.378 328 S HA -0.081 4.389 4.470 0.000 0.000 0.229 328 S C -0.183 174.389 174.600 -0.046 0.000 1.052 328 S CA 1.720 59.882 58.200 -0.064 0.000 1.084 328 S CB -1.299 61.865 63.200 -0.060 0.000 0.950 328 S HN 0.591 nan 8.310 nan 0.000 0.440 329 P HA 0.038 nan 4.420 nan 0.000 0.225 329 P C 1.116 178.398 177.300 -0.030 0.000 1.148 329 P CA 0.879 63.956 63.100 -0.038 0.000 0.779 329 P CB -0.142 31.531 31.700 -0.045 0.000 0.780 330 I N -1.147 119.402 120.570 -0.035 0.000 2.364 330 I HA 0.109 4.279 4.170 0.000 0.000 0.241 330 I C 1.286 177.400 176.117 -0.005 0.000 1.082 330 I CA 0.498 61.787 61.300 -0.018 0.000 1.401 330 I CB -0.236 37.751 38.000 -0.022 0.000 1.126 330 I HN -0.112 nan 8.210 nan 0.000 0.429 331 A N -0.320 122.496 122.820 -0.006 0.000 2.593 331 A HA 0.529 4.849 4.320 0.000 0.000 0.290 331 A C -2.236 175.350 177.584 0.003 0.000 1.126 331 A CA -0.905 51.135 52.037 0.004 0.000 0.695 331 A CB 0.496 19.504 19.000 0.014 0.000 1.290 331 A HN -0.115 nan 8.150 nan 0.000 0.414 332 P HA -0.073 nan 4.420 nan 0.000 0.215 332 P C -0.178 177.131 177.300 0.016 0.000 1.153 332 P CA 1.926 65.031 63.100 0.008 0.000 0.853 332 P CB 0.091 31.796 31.700 0.009 0.000 0.788 333 D N -2.453 117.962 120.400 0.026 0.000 2.566 333 D HA 0.026 4.666 4.640 0.000 0.000 0.254 333 D C 0.698 177.029 176.300 0.052 0.000 1.090 333 D CA -0.527 53.501 54.000 0.047 0.000 1.034 333 D CB 0.987 41.821 40.800 0.056 0.000 1.434 333 D HN -0.017 nan 8.370 nan 0.000 0.509 334 E N 0.332 120.580 120.200 0.080 0.000 2.204 334 E HA -0.123 4.227 4.350 0.000 0.000 0.195 334 E C 1.635 178.279 176.600 0.074 0.000 0.990 334 E CA 1.063 57.508 56.400 0.076 0.000 0.821 334 E CB -0.580 29.183 29.700 0.104 0.000 0.750 334 E HN 0.311 nan 8.360 nan 0.000 0.477 335 V N 1.671 121.633 119.914 0.079 0.000 2.379 335 V HA -0.142 3.978 4.120 0.000 0.000 0.245 335 V C 2.740 178.866 176.094 0.053 0.000 1.044 335 V CA 1.721 64.061 62.300 0.068 0.000 1.036 335 V CB -0.536 31.327 31.823 0.067 0.000 0.664 335 V HN 0.192 nan 8.190 nan 0.000 0.453 336 R N 0.381 120.909 120.500 0.047 0.000 2.073 336 R HA -0.104 4.237 4.340 0.000 0.000 0.234 336 R C 2.463 178.785 176.300 0.037 0.000 1.134 336 R CA 1.541 57.663 56.100 0.037 0.000 0.952 336 R CB -0.723 29.595 30.300 0.030 0.000 0.850 336 R HN 0.524 nan 8.270 nan 0.000 0.433 337 A N 1.329 124.171 122.820 0.036 0.000 1.933 337 A HA -0.109 4.211 4.320 0.000 0.000 0.218 337 A C 2.375 179.989 177.584 0.050 0.000 1.175 337 A CA 1.760 53.817 52.037 0.033 0.000 0.628 337 A CB -0.508 18.501 19.000 0.016 0.000 0.814 337 A HN 0.395 nan 8.150 nan 0.000 0.444 338 A N -0.314 122.540 122.820 0.057 0.000 1.969 338 A HA -0.124 4.196 4.320 0.000 0.000 0.218 338 A C 1.887 179.510 177.584 0.064 0.000 1.169 338 A CA 1.582 53.661 52.037 0.070 0.000 0.635 338 A CB -0.425 18.618 19.000 0.072 0.000 0.810 338 A HN 0.643 nan 8.150 nan 0.000 0.445 339 E N -0.512 119.719 120.200 0.053 0.000 2.072 339 E HA -0.130 4.220 4.350 0.000 0.000 0.190 339 E C 2.317 178.945 176.600 0.046 0.000 0.982 339 E CA 0.822 57.249 56.400 0.046 0.000 0.803 339 E CB -0.135 29.587 29.700 0.038 0.000 0.755 339 E HN 0.506 nan 8.360 nan 0.000 0.453 340 R N 0.508 121.037 120.500 0.048 0.000 2.073 340 R HA -0.105 4.235 4.340 0.000 0.000 0.234 340 R C 2.460 178.800 176.300 0.066 0.000 1.134 340 R CA 1.029 57.158 56.100 0.050 0.000 0.952 340 R CB -0.359 29.969 30.300 0.047 0.000 0.850 340 R HN 0.186 nan 8.270 nan 0.000 0.433 341 L N 0.676 121.952 121.223 0.088 0.000 2.083 341 L HA -0.205 4.135 4.340 0.000 0.000 0.209 341 L C 2.458 179.379 176.870 0.085 0.000 1.083 341 L CA 1.049 55.963 54.840 0.124 0.000 0.752 341 L CB -0.373 41.794 42.059 0.179 0.000 0.899 341 L HN 0.264 nan 8.230 nan 0.000 0.433 342 L N -0.361 120.901 121.223 0.066 0.000 2.046 342 L HA -0.218 4.122 4.340 0.000 0.000 0.208 342 L C 2.748 179.638 176.870 0.033 0.000 1.077 342 L CA 1.373 56.241 54.840 0.046 0.000 0.747 342 L CB -0.423 41.661 42.059 0.042 0.000 0.896 342 L HN 0.379 nan 8.230 nan 0.000 0.432 343 E N 0.096 120.317 120.200 0.035 0.000 2.110 343 E HA -0.208 4.142 4.350 0.000 0.000 0.193 343 E C 2.015 178.629 176.600 0.024 0.000 0.988 343 E CA 1.301 57.718 56.400 0.027 0.000 0.804 343 E CB -0.183 29.534 29.700 0.029 0.000 0.745 343 E HN 0.493 nan 8.360 nan 0.000 0.458 344 A N 0.650 123.490 122.820 0.034 0.000 2.206 344 A HA 0.222 4.542 4.320 0.000 0.000 0.211 344 A C 1.750 179.333 177.584 -0.001 0.000 1.158 344 A CA 1.006 53.059 52.037 0.027 0.000 0.761 344 A CB -0.275 18.760 19.000 0.058 0.000 0.801 344 A HN 0.363 nan 8.150 nan 0.000 0.473 345 G N -2.170 106.629 108.800 -0.001 0.000 2.134 345 G HA2 -0.120 3.840 3.960 0.000 0.000 0.209 345 G HA3 -0.120 3.840 3.960 0.000 0.000 0.209 345 G C -0.089 174.788 174.900 -0.038 0.000 0.993 345 G CA 0.012 45.100 45.100 -0.020 0.000 0.669 345 G HN 0.928 nan 8.290 nan 0.000 0.519 346 V N 0.392 120.293 119.914 -0.022 0.000 2.531 346 V HA 0.833 4.953 4.120 0.000 0.000 0.301 346 V C 0.440 176.558 176.094 0.039 0.000 1.034 346 V CA -0.417 61.865 62.300 -0.030 0.000 0.865 346 V CB 1.757 33.520 31.823 -0.099 0.000 0.995 346 V HN 1.201 nan 8.190 nan 0.000 0.424 347 A N 4.860 127.704 122.820 0.040 0.000 2.260 347 A HA 0.866 5.187 4.320 0.000 0.000 0.308 347 A C -0.271 177.369 177.584 0.092 0.000 1.254 347 A CA -0.371 51.704 52.037 0.063 0.000 0.874 347 A CB 1.054 20.083 19.000 0.049 0.000 1.153 347 A HN 1.457 nan 8.150 nan 0.000 0.527 348 V N 0.513 120.493 119.914 0.109 0.000 3.141 348 V HA 0.829 4.949 4.120 0.000 0.000 0.312 348 V C -0.580 175.580 176.094 0.110 0.000 1.157 348 V CA -0.825 61.551 62.300 0.126 0.000 1.041 348 V CB 1.656 33.571 31.823 0.154 0.000 1.071 348 V HN 0.566 nan 8.190 nan 0.000 0.441 349 V N 3.522 123.503 119.914 0.112 0.000 2.350 349 V HA 0.439 4.559 4.120 0.000 0.000 0.276 349 V C -2.099 174.067 176.094 0.121 0.000 1.028 349 V CA -1.593 60.783 62.300 0.127 0.000 0.860 349 V CB 1.236 33.160 31.823 0.168 0.000 0.990 349 V HN 0.935 nan 8.190 nan 0.000 0.453 350 P HA 0.056 nan 4.420 nan 0.000 0.267 350 P C 0.932 178.320 177.300 0.147 0.000 1.200 350 P CA 0.188 63.354 63.100 0.110 0.000 0.772 350 P CB 1.010 32.768 31.700 0.097 0.000 0.855 351 G N 1.956 110.816 108.800 0.100 0.000 2.650 351 G HA2 -0.139 3.822 3.960 0.000 0.000 0.214 351 G HA3 -0.139 3.822 3.960 0.000 0.000 0.214 351 G C 1.220 176.140 174.900 0.033 0.000 1.136 351 G CA 0.465 45.606 45.100 0.069 0.000 0.789 351 G HN 0.453 nan 8.290 nan 0.000 0.536 352 T N 1.687 116.264 114.554 0.038 0.000 2.592 352 T HA -0.210 4.141 4.350 0.000 0.000 0.267 352 T C 1.765 176.416 174.700 -0.082 0.000 1.060 352 T CA 1.705 63.808 62.100 0.005 0.000 1.167 352 T CB -0.313 68.632 68.868 0.128 0.000 0.863 352 T HN 0.248 nan 8.240 nan 0.000 0.431 353 D N 0.467 120.823 120.400 -0.074 0.000 2.350 353 D HA 0.013 4.653 4.640 0.000 0.000 0.216 353 D C 1.240 177.359 176.300 -0.303 0.000 0.968 353 D CA 0.628 54.505 54.000 -0.205 0.000 0.894 353 D CB -0.318 40.284 40.800 -0.330 0.000 0.909 353 D HN 0.468 nan 8.370 nan 0.000 0.520 354 F N -0.091 119.696 119.950 -0.272 0.000 2.727 354 F HA 0.387 4.914 4.527 0.000 0.000 0.302 354 F C 1.429 176.697 175.800 -0.886 0.000 1.097 354 F CA 0.068 57.800 58.000 -0.448 0.000 1.330 354 F CB 0.067 38.845 39.000 -0.370 0.000 1.084 354 F HN -0.132 nan 8.300 nan 0.000 0.578 355 A N 0.545 122.981 122.820 -0.641 0.000 2.925 355 A HA -0.060 4.260 4.320 0.000 0.000 0.265 355 A C 0.777 177.823 177.584 -0.897 0.000 1.419 355 A CA 0.581 52.064 52.037 -0.925 0.000 0.807 355 A CB -2.036 16.588 19.000 -0.625 0.000 1.043 355 A HN 0.667 nan 8.150 nan 0.000 0.600 356 A N 0.011 122.397 122.820 -0.722 0.000 3.173 356 A HA 0.648 4.968 4.320 0.000 0.000 0.304 356 A C 0.005 177.434 177.584 -0.257 0.000 1.318 356 A CA -0.473 51.312 52.037 -0.420 0.000 1.069 356 A CB -0.537 18.245 19.000 -0.363 0.000 1.147 356 A HN 0.863 nan 8.150 nan 0.000 0.547 357 F N 0.217 120.231 119.950 0.106 0.000 2.506 357 F HA 0.425 4.952 4.527 0.000 0.000 0.351 357 F C 1.641 177.580 175.800 0.232 0.000 1.136 357 F CA 1.002 59.080 58.000 0.131 0.000 1.298 357 F CB 0.451 39.503 39.000 0.086 0.000 1.145 357 F HN 0.623 nan 8.300 nan 0.000 0.593 358 G N 0.714 109.695 108.800 0.301 0.000 2.153 358 G HA2 -0.269 3.692 3.960 0.000 0.000 0.252 358 G HA3 -0.269 3.692 3.960 0.000 0.000 0.252 358 G C -0.392 174.414 174.900 -0.157 0.000 0.994 358 G CA 0.179 45.340 45.100 0.101 0.000 0.698 358 G HN 0.883 nan 8.290 nan 0.000 0.521 359 H N -2.359 116.738 119.070 0.045 0.000 2.977 359 H HA 0.784 5.340 4.556 0.000 0.000 0.350 359 H C -0.773 174.545 175.328 -0.018 0.000 1.238 359 H CA -0.471 55.579 56.048 0.004 0.000 1.124 359 H CB 2.374 32.124 29.762 -0.019 0.000 1.866 359 H HN 0.353 nan 8.280 nan 0.000 0.550 360 V N 1.146 121.114 119.914 0.090 0.000 2.760 360 V HA 0.377 4.497 4.120 0.000 0.000 0.309 360 V C -0.758 175.339 176.094 0.005 0.000 1.077 360 V CA -0.745 61.580 62.300 0.041 0.000 0.910 360 V CB 2.034 33.879 31.823 0.037 0.000 1.008 360 V HN 0.650 nan 8.190 nan 0.000 0.424 361 R N 5.311 125.781 120.500 -0.050 0.000 2.254 361 R HA 0.624 4.965 4.340 0.000 0.000 0.318 361 R C -1.360 174.967 176.300 0.044 0.000 1.031 361 R CA -0.405 55.634 56.100 -0.101 0.000 0.905 361 R CB 0.720 30.818 30.300 -0.336 0.000 1.050 361 R HN 0.647 nan 8.270 nan 0.000 0.456 362 L N 2.401 123.691 121.223 0.112 0.000 2.334 362 L HA 0.396 4.737 4.340 0.000 0.000 0.276 362 L C -0.022 177.006 176.870 0.264 0.000 1.014 362 L CA -0.709 54.247 54.840 0.193 0.000 0.815 362 L CB 1.948 44.135 42.059 0.214 0.000 1.268 362 L HN 0.557 nan 8.230 nan 0.000 0.428 363 S N 1.283 117.136 115.700 0.256 0.000 2.454 363 S HA 0.438 4.908 4.470 0.000 0.000 0.306 363 S C -0.316 174.361 174.600 0.128 0.000 1.100 363 S CA -0.586 57.745 58.200 0.217 0.000 1.087 363 S CB 0.715 64.082 63.200 0.279 0.000 1.019 363 S HN 0.495 nan 8.310 nan 0.000 0.480 364 Y N 2.571 122.907 120.300 0.059 0.000 2.756 364 Y HA 0.676 5.226 4.550 0.000 0.000 0.300 364 Y C 0.561 176.433 175.900 -0.048 0.000 1.113 364 Y CA -0.806 57.304 58.100 0.017 0.000 1.291 364 Y CB -0.487 37.996 38.460 0.038 0.000 1.175 364 Y HN 0.636 nan 8.280 nan 0.000 0.534 365 A N 1.173 123.822 122.820 -0.286 0.000 3.202 365 A HA 0.575 4.895 4.320 0.000 0.000 0.258 365 A C 0.099 177.563 177.584 -0.200 0.000 1.572 365 A CA 0.117 51.904 52.037 -0.416 0.000 1.241 365 A CB -1.088 17.258 19.000 -1.090 0.000 1.127 365 A HN 0.453 nan 8.150 nan 0.000 0.648 366 T N -1.603 112.902 114.554 -0.082 0.000 2.787 366 T HA 0.559 4.909 4.350 0.000 0.000 0.297 366 T C 0.122 174.782 174.700 -0.067 0.000 1.221 366 T CA -0.216 61.833 62.100 -0.084 0.000 1.006 366 T CB 0.898 69.744 68.868 -0.037 0.000 1.328 366 T HN 0.648 nan 8.240 nan 0.000 0.509 367 S N -0.151 115.500 115.700 -0.081 0.000 2.584 367 S HA 0.185 4.655 4.470 0.000 0.000 0.270 367 S C 0.944 175.528 174.600 -0.026 0.000 1.346 367 S CA -0.463 57.697 58.200 -0.066 0.000 1.018 367 S CB 0.437 63.595 63.200 -0.069 0.000 0.899 367 S HN 0.759 nan 8.310 nan 0.000 0.542 368 E N 0.719 120.907 120.200 -0.020 0.000 2.110 368 E HA -0.213 4.137 4.350 0.000 0.000 0.193 368 E C 1.932 178.522 176.600 -0.016 0.000 0.988 368 E CA 1.373 57.766 56.400 -0.010 0.000 0.804 368 E CB -0.122 29.571 29.700 -0.012 0.000 0.745 368 E HN 0.917 nan 8.360 nan 0.000 0.458 369 E N 1.025 121.211 120.200 -0.022 0.000 2.085 369 E HA -0.224 4.126 4.350 0.000 0.000 0.194 369 E C 1.592 178.174 176.600 -0.030 0.000 0.994 369 E CA 1.381 57.767 56.400 -0.025 0.000 0.801 369 E CB -0.011 29.674 29.700 -0.026 0.000 0.743 369 E HN 0.261 nan 8.360 nan 0.000 0.453 370 N N -0.186 118.496 118.700 -0.031 0.000 2.188 370 N HA -0.104 4.636 4.740 0.000 0.000 0.184 370 N C 1.926 177.413 175.510 -0.038 0.000 1.018 370 N CA 0.734 53.762 53.050 -0.036 0.000 0.858 370 N CB 0.023 38.491 38.487 -0.032 0.000 0.989 370 N HN 0.140 nan 8.380 nan 0.000 0.426 371 L N 0.797 122.010 121.223 -0.016 0.000 2.046 371 L HA -0.118 4.223 4.340 0.000 0.000 0.208 371 L C 2.398 179.254 176.870 -0.024 0.000 1.077 371 L CA 1.087 55.926 54.840 -0.001 0.000 0.747 371 L CB -0.272 41.803 42.059 0.027 0.000 0.896 371 L HN 0.160 nan 8.230 nan 0.000 0.432 372 R N 0.003 120.488 120.500 -0.025 0.000 2.096 372 R HA -0.186 4.154 4.340 0.000 0.000 0.235 372 R C 2.317 178.585 176.300 -0.055 0.000 1.127 372 R CA 1.220 57.304 56.100 -0.028 0.000 0.968 372 R CB -0.244 30.044 30.300 -0.021 0.000 0.861 372 R HN 0.286 nan 8.270 nan 0.000 0.440 373 K N 0.566 120.926 120.400 -0.068 0.000 2.097 373 K HA -0.113 4.207 4.320 0.000 0.000 0.206 373 K C 2.031 178.535 176.600 -0.159 0.000 1.049 373 K CA 1.338 57.572 56.287 -0.089 0.000 0.933 373 K CB -0.034 32.421 32.500 -0.075 0.000 0.717 373 K HN 0.141 nan 8.250 nan 0.000 0.442 374 A N 1.153 123.844 122.820 -0.215 0.000 1.873 374 A HA -0.109 4.211 4.320 0.000 0.000 0.215 374 A C 2.081 179.259 177.584 -0.678 0.000 1.186 374 A CA 1.125 52.885 52.037 -0.462 0.000 0.616 374 A CB -0.597 18.155 19.000 -0.412 0.000 0.823 374 A HN 0.285 nan 8.150 nan 0.000 0.442 375 L N -0.572 120.482 121.223 -0.282 0.000 2.079 375 L HA -0.222 4.118 4.340 0.000 0.000 0.210 375 L C 2.724 179.592 176.870 -0.004 0.000 1.081 375 L CA 1.753 56.597 54.840 0.007 0.000 0.752 375 L CB -0.445 41.673 42.059 0.099 0.000 0.896 375 L HN 0.530 nan 8.230 nan 0.000 0.433 376 E N 0.373 120.533 120.200 -0.067 0.000 2.077 376 E HA -0.219 4.131 4.350 0.000 0.000 0.193 376 E C 2.266 178.840 176.600 -0.043 0.000 0.989 376 E CA 1.102 57.480 56.400 -0.036 0.000 0.800 376 E CB 0.143 29.816 29.700 -0.044 0.000 0.746 376 E HN 0.435 nan 8.360 nan 0.000 0.452 377 R N -0.333 120.089 120.500 -0.130 0.000 2.148 377 R HA -0.083 4.257 4.340 0.000 0.000 0.223 377 R C 2.186 178.478 176.300 -0.015 0.000 1.088 377 R CA 0.501 56.538 56.100 -0.105 0.000 0.985 377 R CB -0.570 29.627 30.300 -0.171 0.000 0.880 377 R HN 0.201 nan 8.270 nan 0.000 0.451 378 F N 1.744 121.701 119.950 0.010 0.000 2.333 378 F HA -0.047 4.480 4.527 0.000 0.000 0.300 378 F C 2.517 178.322 175.800 0.008 0.000 1.083 378 F CA 0.435 58.441 58.000 0.011 0.000 1.395 378 F CB -0.816 38.191 39.000 0.012 0.000 1.056 378 F HN 0.058 nan 8.300 nan 0.000 0.529 379 A N 0.239 123.165 122.820 0.176 0.000 1.972 379 A HA -0.201 4.119 4.320 0.000 0.000 0.219 379 A C 2.321 179.952 177.584 0.079 0.000 1.169 379 A CA 1.360 53.458 52.037 0.103 0.000 0.635 379 A CB -0.600 18.439 19.000 0.065 0.000 0.810 379 A HN 0.350 nan 8.150 nan 0.000 0.446 380 R N -0.409 120.138 120.500 0.078 0.000 2.235 380 R HA -0.026 4.314 4.340 0.000 0.000 0.213 380 R C 0.936 177.274 176.300 0.062 0.000 1.059 380 R CA 1.214 57.349 56.100 0.058 0.000 0.997 380 R CB -0.248 30.078 30.300 0.045 0.000 0.884 380 R HN 0.520 nan 8.270 nan 0.000 0.462 381 V N -1.321 118.645 119.914 0.086 0.000 3.099 381 V HA 0.311 4.431 4.120 0.000 0.000 0.356 381 V C 0.314 176.434 176.094 0.043 0.000 1.364 381 V CA -0.262 62.078 62.300 0.068 0.000 1.229 381 V CB -0.749 31.126 31.823 0.087 0.000 1.227 381 V HN 0.006 nan 8.190 nan 0.000 0.493 382 L N 0.000 121.246 121.223 0.038 0.000 2.949 382 L HA 0.000 4.340 4.340 0.000 0.000 0.249 382 L CA 0.000 54.852 54.840 0.020 0.000 0.813 382 L CB 0.000 42.071 42.059 0.020 0.000 0.961 382 L HN 0.000 nan 8.230 nan 0.000 0.502