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 1c8u_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQALKNLLTL LNLEKIEEGL FRGQSEDLGL RQVFGGQVVG QALYAAKETV DATA SEQUENCE PEERLVHSFH SYFLRPGDSK KPIIYDVETL RDGNSFSARR VAAIQNGKPI DATA SEQUENCE FYMTASFQAP EAGFEHQKTM PSAPAPDGLP SETQIAQSLA HLLPPVLKDK DATA SEQUENCE FICDRPLEVR PVEFHNPLKG HVAEPHRQVW IRANGSVPDD LRVHQYLLGY DATA SEQUENCE ASDLNFLPVA LQPHGIGFLE PGIQIATIDH SMWFHRPFNL NEWLLYSVES DATA SEQUENCE TSASSARGFV RGEFYTQDGV LVASTVQEGV MRNHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.025 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 Q N 2.335 122.124 119.800 -0.018 0.000 2.096 3 Q HA 0.190 4.530 4.340 0.000 0.000 0.204 3 Q C 1.994 177.983 176.000 -0.020 0.000 0.982 3 Q CA 2.733 58.526 55.803 -0.018 0.000 0.850 3 Q CB -0.820 27.911 28.738 -0.011 0.000 0.901 3 Q HN 0.665 nan 8.270 nan 0.000 0.422 4 A N 0.049 122.860 122.820 -0.014 0.000 1.908 4 A HA -0.184 4.136 4.320 0.000 0.000 0.218 4 A C 2.019 179.583 177.584 -0.033 0.000 1.181 4 A CA 1.663 53.693 52.037 -0.012 0.000 0.627 4 A CB -0.927 18.075 19.000 0.004 0.000 0.818 4 A HN 0.476 nan 8.150 nan 0.000 0.445 5 L N -0.268 120.930 121.223 -0.041 0.000 2.056 5 L HA -0.104 4.236 4.340 0.000 0.000 0.207 5 L C 2.182 179.009 176.870 -0.072 0.000 1.078 5 L CA 2.260 57.060 54.840 -0.066 0.000 0.749 5 L CB -0.541 41.478 42.059 -0.067 0.000 0.901 5 L HN 0.354 nan 8.230 nan 0.000 0.433 6 K N -0.390 119.977 120.400 -0.055 0.000 2.097 6 K HA -0.151 4.169 4.320 0.000 0.000 0.206 6 K C 1.909 178.477 176.600 -0.053 0.000 1.049 6 K CA 1.916 58.172 56.287 -0.051 0.000 0.933 6 K CB -0.358 32.119 32.500 -0.038 0.000 0.717 6 K HN 0.537 nan 8.250 nan 0.000 0.442 7 N N 0.710 119.382 118.700 -0.047 0.000 2.084 7 N HA -0.161 4.579 4.740 0.000 0.000 0.190 7 N C 1.775 177.247 175.510 -0.064 0.000 1.030 7 N CA 0.629 53.653 53.050 -0.043 0.000 0.849 7 N CB -0.065 38.407 38.487 -0.025 0.000 1.012 7 N HN 0.008 nan 8.380 nan 0.000 0.423 8 L N 1.579 122.749 121.223 -0.089 0.000 2.017 8 L HA -0.077 4.263 4.340 0.000 0.000 0.208 8 L C 1.845 178.631 176.870 -0.139 0.000 1.073 8 L CA 1.402 56.155 54.840 -0.146 0.000 0.745 8 L CB -0.523 41.385 42.059 -0.252 0.000 0.894 8 L HN 0.195 nan 8.230 nan 0.000 0.432 9 L N -1.220 119.938 121.223 -0.110 0.000 2.083 9 L HA -0.216 4.124 4.340 0.000 0.000 0.209 9 L C 2.335 179.154 176.870 -0.085 0.000 1.083 9 L CA 1.691 56.489 54.840 -0.069 0.000 0.752 9 L CB -1.038 40.984 42.059 -0.062 0.000 0.899 9 L HN 0.305 nan 8.230 nan 0.000 0.433 10 T N -0.021 114.480 114.554 -0.088 0.000 2.737 10 T HA -0.155 4.195 4.350 0.000 0.000 0.265 10 T C 1.840 176.463 174.700 -0.128 0.000 1.038 10 T CA 0.994 63.037 62.100 -0.095 0.000 1.144 10 T CB -0.169 68.659 68.868 -0.065 0.000 0.866 10 T HN 0.059 nan 8.240 nan 0.000 0.434 11 L N 0.904 122.060 121.223 -0.111 0.000 2.131 11 L HA 0.090 4.430 4.340 0.000 0.000 0.210 11 L C 2.044 178.802 176.870 -0.188 0.000 1.092 11 L CA 1.441 56.215 54.840 -0.110 0.000 0.759 11 L CB -0.613 41.408 42.059 -0.063 0.000 0.903 11 L HN 0.284 nan 8.230 nan 0.000 0.435 12 L N -1.373 119.711 121.223 -0.232 0.000 2.313 12 L HA -0.080 4.260 4.340 0.000 0.000 0.214 12 L C 0.766 177.213 176.870 -0.705 0.000 1.119 12 L CA 0.259 54.872 54.840 -0.378 0.000 0.809 12 L CB -0.442 41.471 42.059 -0.244 0.000 0.933 12 L HN 0.270 nan 8.230 nan 0.000 0.449 13 N N 1.076 119.424 118.700 -0.587 0.000 2.549 13 N HA 0.189 4.929 4.740 0.000 0.000 0.267 13 N C -0.221 174.871 175.510 -0.696 0.000 1.182 13 N CA -0.209 52.343 53.050 -0.829 0.000 1.019 13 N CB 0.182 38.450 38.487 -0.365 0.000 1.380 13 N HN 0.117 nan 8.380 nan 0.000 0.505 14 L N 0.963 121.608 121.223 -0.963 0.000 2.499 14 L HA 0.035 4.375 4.340 0.000 0.000 0.281 14 L C 1.055 177.940 176.870 0.026 0.000 1.234 14 L CA 0.268 54.921 54.840 -0.312 0.000 0.839 14 L CB 0.331 42.287 42.059 -0.173 0.000 1.104 14 L HN 0.534 nan 8.230 nan 0.000 0.500 15 E N 3.072 123.347 120.200 0.125 0.000 2.229 15 E HA 0.095 4.446 4.350 0.000 0.000 0.283 15 E C -0.672 176.079 176.600 0.252 0.000 1.030 15 E CA -0.649 55.839 56.400 0.148 0.000 0.836 15 E CB 0.993 30.742 29.700 0.081 0.000 1.068 15 E HN 0.346 nan 8.360 nan 0.000 0.401 16 K N 5.864 126.379 120.400 0.192 0.000 2.276 16 K HA 0.123 4.443 4.320 0.000 0.000 0.285 16 K C 0.707 177.244 176.600 -0.105 0.000 1.062 16 K CA -0.534 55.742 56.287 -0.019 0.000 0.918 16 K CB 0.553 33.047 32.500 -0.009 0.000 1.055 16 K HN 0.570 nan 8.250 nan 0.000 0.477 17 I N 1.797 122.251 120.570 -0.193 0.000 2.731 17 I HA 0.124 4.294 4.170 0.000 0.000 0.260 17 I C 0.781 176.806 176.117 -0.152 0.000 1.138 17 I CA 0.902 62.128 61.300 -0.123 0.000 1.461 17 I CB -0.395 37.552 38.000 -0.088 0.000 1.128 17 I HN 0.692 nan 8.210 nan 0.000 0.438 18 E N 0.001 120.050 120.200 -0.252 0.000 2.415 18 E HA 0.180 4.530 4.350 0.000 0.000 0.271 18 E C -0.971 175.448 176.600 -0.301 0.000 1.094 18 E CA -0.510 55.766 56.400 -0.207 0.000 0.881 18 E CB 1.397 31.016 29.700 -0.136 0.000 1.581 18 E HN -0.064 nan 8.360 nan 0.000 0.460 19 E N 0.248 120.334 120.200 -0.190 0.000 2.415 19 E HA 0.242 4.592 4.350 0.000 0.000 0.260 19 E C 0.667 177.163 176.600 -0.174 0.000 1.016 19 E CA 1.014 57.315 56.400 -0.165 0.000 0.924 19 E CB 0.029 29.680 29.700 -0.083 0.000 0.961 19 E HN 0.769 nan 8.360 nan 0.000 0.459 20 G N 2.818 111.510 108.800 -0.180 0.000 2.179 20 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 20 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 20 G C -0.199 174.649 174.900 -0.087 0.000 1.010 20 G CA 0.481 45.581 45.100 0.001 0.000 0.736 20 G HN 0.370 nan 8.290 nan 0.000 0.513 21 L N 0.127 121.047 121.223 -0.506 0.000 2.457 21 L HA 0.844 5.184 4.340 0.000 0.000 0.266 21 L C -0.838 175.703 176.870 -0.549 0.000 0.979 21 L CA -1.426 53.229 54.840 -0.308 0.000 0.857 21 L CB 0.766 42.713 42.059 -0.188 0.000 1.213 21 L HN 0.030 nan 8.230 nan 0.000 0.418 22 F N 3.037 123.051 119.950 0.106 0.000 2.618 22 F HA 0.711 5.238 4.527 0.000 0.000 0.332 22 F C -0.001 175.889 175.800 0.150 0.000 1.061 22 F CA -0.829 57.245 58.000 0.124 0.000 0.974 22 F CB 1.516 40.602 39.000 0.143 0.000 1.310 22 F HN 0.320 nan 8.300 nan 0.000 0.491 23 R N 0.352 121.054 120.500 0.337 0.000 2.532 23 R HA 0.713 5.053 4.340 0.000 0.000 0.297 23 R C -1.218 175.203 176.300 0.202 0.000 0.984 23 R CA -0.570 55.663 56.100 0.222 0.000 0.884 23 R CB 1.687 32.056 30.300 0.115 0.000 1.182 23 R HN 0.921 nan 8.270 nan 0.000 0.442 24 G N 2.913 111.849 108.800 0.228 0.000 2.495 24 G HA2 0.307 4.267 3.960 0.000 0.000 0.318 24 G HA3 0.307 4.267 3.960 0.000 0.000 0.318 24 G C -1.023 173.938 174.900 0.102 0.000 1.257 24 G CA -0.468 44.722 45.100 0.150 0.000 0.962 24 G HN 0.432 nan 8.290 nan 0.000 0.483 25 Q N 0.137 119.965 119.800 0.046 0.000 2.260 25 Q HA 0.515 4.855 4.340 0.000 0.000 0.238 25 Q C -0.046 175.983 176.000 0.048 0.000 0.948 25 Q CA -0.263 55.562 55.803 0.038 0.000 0.895 25 Q CB 1.706 30.454 28.738 0.017 0.000 1.218 25 Q HN 0.422 nan 8.270 nan 0.000 0.470 26 S N 0.680 116.411 115.700 0.052 0.000 2.549 26 S HA 0.252 4.722 4.470 0.000 0.000 0.297 26 S C -0.496 174.147 174.600 0.072 0.000 1.115 26 S CA -0.771 57.471 58.200 0.070 0.000 1.059 26 S CB 1.050 64.291 63.200 0.069 0.000 1.046 26 S HN 0.340 nan 8.310 nan 0.000 0.506 27 E N 1.335 121.596 120.200 0.102 0.000 2.442 27 E HA -0.029 4.321 4.350 0.000 0.000 0.262 27 E C -0.090 176.559 176.600 0.083 0.000 1.004 27 E CA -0.037 56.424 56.400 0.102 0.000 0.928 27 E CB 0.370 30.166 29.700 0.159 0.000 0.937 27 E HN 0.480 nan 8.360 nan 0.000 0.446 28 D N 1.744 122.183 120.400 0.065 0.000 2.213 28 D HA -0.005 4.635 4.640 0.000 0.000 0.205 28 D C 0.544 176.882 176.300 0.063 0.000 0.961 28 D CA 0.470 54.503 54.000 0.056 0.000 0.853 28 D CB 0.119 40.944 40.800 0.043 0.000 0.967 28 D HN 0.332 nan 8.370 nan 0.000 0.496 29 L N 1.764 123.029 121.223 0.070 0.000 2.584 29 L HA 0.114 4.454 4.340 0.000 0.000 0.272 29 L C 1.402 178.316 176.870 0.073 0.000 1.195 29 L CA -0.068 54.815 54.840 0.073 0.000 0.920 29 L CB -0.525 41.582 42.059 0.080 0.000 1.173 29 L HN 0.084 nan 8.230 nan 0.000 0.489 30 G N 4.757 113.595 108.800 0.064 0.000 3.603 30 G HA2 -0.213 3.747 3.960 0.000 0.000 0.442 30 G HA3 -0.213 3.747 3.960 0.000 0.000 0.442 30 G C -0.154 174.781 174.900 0.058 0.000 1.051 30 G CA -0.261 44.872 45.100 0.055 0.000 1.221 30 G HN 0.823 nan 8.290 nan 0.000 0.467 31 L N -1.246 120.009 121.223 0.053 0.000 1.935 31 L HA -0.169 4.171 4.340 0.000 0.000 0.474 31 L C 1.728 178.639 176.870 0.068 0.000 1.002 31 L CA 0.537 55.416 54.840 0.064 0.000 1.232 31 L CB -0.597 41.512 42.059 0.082 0.000 1.316 31 L HN 1.022 nan 8.230 nan 0.000 0.686 32 R N 2.603 123.137 120.500 0.058 0.000 2.066 32 R HA -0.090 4.250 4.340 0.000 0.000 0.232 32 R C 1.049 177.389 176.300 0.066 0.000 1.131 32 R CA 1.671 57.804 56.100 0.055 0.000 0.955 32 R CB 0.145 30.471 30.300 0.043 0.000 0.851 32 R HN 0.699 nan 8.270 nan 0.000 0.432 33 Q N 1.022 120.865 119.800 0.072 0.000 2.361 33 Q HA 0.060 4.400 4.340 0.000 0.000 0.276 33 Q C -0.809 175.254 176.000 0.104 0.000 1.022 33 Q CA -0.308 55.542 55.803 0.079 0.000 0.898 33 Q CB 1.097 29.881 28.738 0.076 0.000 1.246 33 Q HN 0.079 nan 8.270 nan 0.000 0.410 34 V N 4.938 124.913 119.914 0.101 0.000 2.673 34 V HA -0.075 4.045 4.120 0.000 0.000 0.303 34 V C 0.236 176.428 176.094 0.163 0.000 1.046 34 V CA 0.155 62.530 62.300 0.125 0.000 1.126 34 V CB -0.217 31.660 31.823 0.090 0.000 0.934 34 V HN 0.653 nan 8.190 nan 0.000 0.487 35 F N 4.354 124.323 119.950 0.032 0.000 2.495 35 F HA 0.487 5.014 4.527 0.000 0.000 0.365 35 F C 1.319 177.106 175.800 -0.021 0.000 1.090 35 F CA -0.555 57.434 58.000 -0.018 0.000 1.235 35 F CB 0.988 39.973 39.000 -0.026 0.000 1.119 35 F HN 0.568 nan 8.300 nan 0.000 0.562 36 G N 4.141 112.593 108.800 -0.579 0.000 2.469 36 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 36 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 36 G C 1.630 176.071 174.900 -0.764 0.000 1.136 36 G CA 0.701 45.486 45.100 -0.524 0.000 0.759 36 G HN 1.004 nan 8.290 nan 0.000 0.562 37 G N -0.051 107.585 108.800 -1.939 0.000 2.442 37 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 37 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 37 G C 1.673 176.354 174.900 -0.366 0.000 1.141 37 G CA 1.244 45.578 45.100 -1.276 0.000 0.763 37 G HN 0.542 nan 8.290 nan 0.000 0.554 38 Q N 0.055 119.739 119.800 -0.192 0.000 2.050 38 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 38 Q C 2.698 178.686 176.000 -0.021 0.000 0.980 38 Q CA 1.770 57.681 55.803 0.179 0.000 0.840 38 Q CB -0.168 28.709 28.738 0.232 0.000 0.898 38 Q HN 0.353 nan 8.270 nan 0.000 0.424 39 V N 0.331 120.159 119.914 -0.142 0.000 2.295 39 V HA -0.237 3.883 4.120 0.000 0.000 0.246 39 V C 2.446 178.283 176.094 -0.428 0.000 1.049 39 V CA 1.508 63.634 62.300 -0.289 0.000 1.024 39 V CB -0.580 30.903 31.823 -0.567 0.000 0.648 39 V HN 0.232 nan 8.190 nan 0.000 0.447 40 V N 1.075 120.788 119.914 -0.334 0.000 2.287 40 V HA -0.217 3.903 4.120 0.000 0.000 0.248 40 V C 2.663 178.659 176.094 -0.162 0.000 1.053 40 V CA 2.371 64.550 62.300 -0.202 0.000 1.027 40 V CB -1.461 30.366 31.823 0.007 0.000 0.646 40 V HN 0.615 nan 8.190 nan 0.000 0.447 41 G N -1.307 107.464 108.800 -0.049 0.000 2.421 41 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 41 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 41 G C 1.502 176.256 174.900 -0.243 0.000 1.171 41 G CA 0.821 45.923 45.100 0.003 0.000 0.775 41 G HN 0.554 nan 8.290 nan 0.000 0.543 42 Q N 0.104 119.695 119.800 -0.348 0.000 2.119 42 Q HA 0.066 4.407 4.340 0.000 0.000 0.201 42 Q C 2.997 178.519 176.000 -0.797 0.000 0.972 42 Q CA 1.051 56.475 55.803 -0.632 0.000 0.847 42 Q CB -0.217 28.084 28.738 -0.728 0.000 0.903 42 Q HN 0.481 nan 8.270 nan 0.000 0.433 43 A N 0.849 123.304 122.820 -0.609 0.000 1.930 43 A HA -0.140 4.181 4.320 0.000 0.000 0.217 43 A C 2.044 179.493 177.584 -0.226 0.000 1.175 43 A CA 0.968 52.817 52.037 -0.312 0.000 0.627 43 A CB -0.571 18.472 19.000 0.072 0.000 0.815 43 A HN 0.273 nan 8.150 nan 0.000 0.443 44 L N -2.106 118.980 121.223 -0.229 0.000 2.056 44 L HA -0.186 4.154 4.340 0.000 0.000 0.207 44 L C 2.572 179.343 176.870 -0.166 0.000 1.078 44 L CA 1.775 56.536 54.840 -0.132 0.000 0.749 44 L CB -0.608 41.417 42.059 -0.057 0.000 0.901 44 L HN 0.617 nan 8.230 nan 0.000 0.433 45 Y N 0.742 120.747 120.300 -0.492 0.000 2.097 45 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 45 Y C 2.490 178.054 175.900 -0.561 0.000 1.152 45 Y CA 1.531 59.254 58.100 -0.628 0.000 1.136 45 Y CB -0.422 37.480 38.460 -0.930 0.000 0.975 45 Y HN 0.116 nan 8.280 nan 0.000 0.498 46 A N 0.796 123.242 122.820 -0.623 0.000 1.892 46 A HA -0.230 4.090 4.320 0.000 0.000 0.218 46 A C 2.460 179.783 177.584 -0.436 0.000 1.188 46 A CA 2.551 54.106 52.037 -0.804 0.000 0.631 46 A CB -1.697 17.057 19.000 -0.410 0.000 0.822 46 A HN 0.691 nan 8.150 nan 0.000 0.447 47 A N 0.832 123.521 122.820 -0.219 0.000 1.877 47 A HA -0.184 4.136 4.320 0.000 0.000 0.216 47 A C 2.021 179.441 177.584 -0.273 0.000 1.186 47 A CA 2.504 54.481 52.037 -0.100 0.000 0.620 47 A CB -0.540 18.543 19.000 0.139 0.000 0.822 47 A HN 0.685 nan 8.150 nan 0.000 0.443 48 K N 0.073 120.339 120.400 -0.222 0.000 2.280 48 K HA -0.089 4.231 4.320 0.000 0.000 0.202 48 K C 1.309 177.692 176.600 -0.362 0.000 1.047 48 K CA 1.640 57.758 56.287 -0.281 0.000 0.942 48 K CB -0.204 32.286 32.500 -0.016 0.000 0.739 48 K HN 0.375 nan 8.250 nan 0.000 0.457 49 E N 0.604 120.536 120.200 -0.447 0.000 2.268 49 E HA -0.078 4.272 4.350 0.000 0.000 0.195 49 E C 1.199 177.708 176.600 -0.153 0.000 0.995 49 E CA 1.621 57.821 56.400 -0.334 0.000 0.836 49 E CB -0.036 29.426 29.700 -0.397 0.000 0.763 49 E HN 0.712 nan 8.360 nan 0.000 0.491 50 T N -2.420 112.030 114.554 -0.172 0.000 3.105 50 T HA 0.263 4.614 4.350 0.000 0.000 0.253 50 T C 0.560 175.136 174.700 -0.206 0.000 1.047 50 T CA -0.274 61.753 62.100 -0.122 0.000 0.944 50 T CB 0.200 69.029 68.868 -0.065 0.000 1.016 50 T HN -0.243 nan 8.240 nan 0.000 0.544 51 V N 2.373 122.102 119.914 -0.310 0.000 2.667 51 V HA 0.479 4.599 4.120 0.000 0.000 0.308 51 V C -2.281 173.685 176.094 -0.214 0.000 1.048 51 V CA -2.371 59.715 62.300 -0.357 0.000 0.928 51 V CB 1.727 33.094 31.823 -0.760 0.000 1.004 51 V HN 0.185 nan 8.190 nan 0.000 0.444 52 P HA 0.011 nan 4.420 nan 0.000 0.265 52 P C 0.846 178.099 177.300 -0.079 0.000 1.187 52 P CA 0.333 63.380 63.100 -0.088 0.000 0.766 52 P CB 0.580 32.243 31.700 -0.062 0.000 0.820 53 E N 2.126 122.290 120.200 -0.059 0.000 2.130 53 E HA -0.287 4.063 4.350 0.000 0.000 0.196 53 E C 1.476 178.058 176.600 -0.029 0.000 0.998 53 E CA 1.299 57.672 56.400 -0.046 0.000 0.806 53 E CB 0.063 29.740 29.700 -0.037 0.000 0.738 53 E HN 0.577 nan 8.360 nan 0.000 0.459 54 E N 0.179 120.362 120.200 -0.027 0.000 2.347 54 E HA -0.093 4.257 4.350 0.000 0.000 0.196 54 E C -0.027 176.570 176.600 -0.005 0.000 1.008 54 E CA 0.078 56.465 56.400 -0.021 0.000 0.852 54 E CB 0.219 29.901 29.700 -0.029 0.000 0.783 54 E HN 0.072 nan 8.360 nan 0.000 0.505 55 R N 1.166 121.674 120.500 0.013 0.000 2.196 55 R HA 0.299 4.639 4.340 0.000 0.000 0.340 55 R C -0.576 175.840 176.300 0.193 0.000 1.043 55 R CA -0.278 55.867 56.100 0.075 0.000 0.883 55 R CB 0.875 31.222 30.300 0.078 0.000 1.078 55 R HN 0.103 nan 8.270 nan 0.000 0.462 56 L N 2.665 123.980 121.223 0.153 0.000 2.334 56 L HA 0.303 4.643 4.340 0.000 0.000 0.277 56 L C 0.534 177.439 176.870 0.059 0.000 1.075 56 L CA -0.852 54.063 54.840 0.126 0.000 0.804 56 L CB 1.429 43.498 42.059 0.016 0.000 1.174 56 L HN 0.294 nan 8.230 nan 0.000 0.438 57 V N 2.497 122.262 119.914 -0.249 0.000 2.673 57 V HA -0.080 4.040 4.120 0.000 0.000 0.303 57 V C 0.811 176.685 176.094 -0.365 0.000 1.046 57 V CA 0.476 62.269 62.300 -0.845 0.000 1.126 57 V CB 0.594 31.762 31.823 -1.090 0.000 0.934 57 V HN 0.985 nan 8.190 nan 0.000 0.487 58 H N 2.762 121.703 119.070 -0.214 0.000 3.046 58 H HA 0.529 5.085 4.556 0.000 0.000 0.262 58 H C 0.326 175.723 175.328 0.115 0.000 1.044 58 H CA 0.297 56.384 56.048 0.064 0.000 1.209 58 H CB 0.293 30.144 29.762 0.149 0.000 1.507 58 H HN 0.784 nan 8.280 nan 0.000 0.507 59 S N -0.158 115.243 115.700 -0.499 0.000 2.578 59 S HA 0.522 4.992 4.470 0.000 0.000 0.272 59 S C -1.575 172.717 174.600 -0.513 0.000 1.145 59 S CA -0.559 57.297 58.200 -0.574 0.000 0.835 59 S CB 1.578 64.403 63.200 -0.625 0.000 1.104 59 S HN 0.639 nan 8.310 nan 0.000 0.458 60 F N -1.196 118.361 119.950 -0.655 0.000 2.703 60 F HA 0.776 5.303 4.527 0.000 0.000 0.308 60 F C -1.520 174.027 175.800 -0.421 0.000 1.126 60 F CA -0.891 56.810 58.000 -0.499 0.000 0.959 60 F CB 0.550 39.404 39.000 -0.244 0.000 1.297 60 F HN 0.862 nan 8.300 nan 0.000 0.441 61 H N 0.948 120.056 119.070 0.064 0.000 2.637 61 H HA 0.815 5.371 4.556 0.000 0.000 0.363 61 H C -1.011 174.373 175.328 0.093 0.000 1.131 61 H CA -1.014 55.022 56.048 -0.020 0.000 1.183 61 H CB 2.208 31.944 29.762 -0.043 0.000 1.637 61 H HN 0.887 nan 8.280 nan 0.000 0.531 62 S N 1.682 117.468 115.700 0.142 0.000 2.550 62 S HA 0.508 4.978 4.470 0.000 0.000 0.270 62 S C -1.773 172.734 174.600 -0.155 0.000 1.145 62 S CA -0.908 57.237 58.200 -0.091 0.000 0.852 62 S CB 1.583 64.710 63.200 -0.121 0.000 1.119 62 S HN 0.552 nan 8.310 nan 0.000 0.465 63 Y N 0.315 120.498 120.300 -0.194 0.000 2.462 63 Y HA 0.665 5.215 4.550 0.000 0.000 0.346 63 Y C -1.033 174.842 175.900 -0.042 0.000 0.976 63 Y CA -0.888 57.234 58.100 0.036 0.000 1.044 63 Y CB 1.735 40.233 38.460 0.063 0.000 1.230 63 Y HN 0.711 nan 8.280 nan 0.000 0.455 64 F N 3.762 123.915 119.950 0.337 0.000 2.415 64 F HA 0.373 4.900 4.527 0.000 0.000 0.348 64 F C 0.500 176.443 175.800 0.238 0.000 1.119 64 F CA -0.454 57.735 58.000 0.315 0.000 1.069 64 F CB 1.022 40.178 39.000 0.259 0.000 1.124 64 F HN 0.419 nan 8.300 nan 0.000 0.472 65 L N 2.293 123.702 121.223 0.311 0.000 2.425 65 L HA 0.352 4.692 4.340 0.000 0.000 0.215 65 L C 0.393 177.365 176.870 0.170 0.000 1.065 65 L CA 0.323 55.289 54.840 0.210 0.000 0.842 65 L CB 0.117 42.268 42.059 0.153 0.000 1.033 65 L HN 0.478 nan 8.230 nan 0.000 0.474 66 R N 0.030 120.634 120.500 0.173 0.000 2.707 66 R HA 0.386 4.726 4.340 0.000 0.000 0.272 66 R C -2.676 173.709 176.300 0.142 0.000 1.011 66 R CA -1.683 54.493 56.100 0.127 0.000 0.893 66 R CB 1.350 31.697 30.300 0.078 0.000 1.233 66 R HN -0.222 nan 8.270 nan 0.000 0.464 67 P HA 0.064 nan 4.420 nan 0.000 0.271 67 P C -0.379 176.971 177.300 0.083 0.000 1.216 67 P CA -0.162 62.997 63.100 0.099 0.000 0.776 67 P CB 0.835 32.578 31.700 0.071 0.000 0.881 68 G N 1.297 110.149 108.800 0.087 0.000 2.377 68 G HA2 0.255 4.215 3.960 0.000 0.000 0.299 68 G HA3 0.255 4.215 3.960 0.000 0.000 0.299 68 G C -0.857 174.074 174.900 0.051 0.000 1.150 68 G CA -0.230 44.905 45.100 0.058 0.000 0.847 68 G HN 0.449 nan 8.290 nan 0.000 0.501 69 D N 0.897 121.318 120.400 0.035 0.000 2.359 69 D HA 0.188 4.828 4.640 0.000 0.000 0.230 69 D C 1.684 178.007 176.300 0.038 0.000 1.118 69 D CA -0.310 53.711 54.000 0.035 0.000 0.844 69 D CB 1.282 42.097 40.800 0.024 0.000 1.059 69 D HN 0.231 nan 8.370 nan 0.000 0.493 70 S N 3.422 119.153 115.700 0.051 0.000 2.507 70 S HA -0.094 4.376 4.470 0.000 0.000 0.235 70 S C 1.349 175.976 174.600 0.045 0.000 0.988 70 S CA 0.528 58.763 58.200 0.057 0.000 0.944 70 S CB -0.093 63.151 63.200 0.075 0.000 0.762 70 S HN 0.447 nan 8.310 nan 0.000 0.526 71 K N 0.730 121.152 120.400 0.037 0.000 2.486 71 K HA 0.163 4.483 4.320 0.000 0.000 0.194 71 K C 0.140 176.755 176.600 0.024 0.000 1.033 71 K CA 0.552 56.856 56.287 0.029 0.000 1.004 71 K CB 0.115 32.630 32.500 0.025 0.000 0.798 71 K HN 0.456 nan 8.250 nan 0.000 0.495 72 K N 0.536 120.949 120.400 0.022 0.000 2.395 72 K HA 0.332 4.652 4.320 0.000 0.000 0.247 72 K C -2.699 173.910 176.600 0.015 0.000 0.973 72 K CA -2.144 54.151 56.287 0.015 0.000 0.828 72 K CB 1.984 34.488 32.500 0.007 0.000 1.272 72 K HN -0.194 nan 8.250 nan 0.000 0.439 73 P HA 0.316 nan 4.420 nan 0.000 0.277 73 P C -0.728 176.567 177.300 -0.008 0.000 1.271 73 P CA -0.301 62.810 63.100 0.019 0.000 0.795 73 P CB 0.872 32.586 31.700 0.024 0.000 1.101 74 I N 0.059 120.625 120.570 -0.007 0.000 2.582 74 I HA 0.308 4.478 4.170 0.000 0.000 0.292 74 I C -0.194 175.826 176.117 -0.161 0.000 1.066 74 I CA -1.037 60.178 61.300 -0.142 0.000 1.053 74 I CB 1.891 39.748 38.000 -0.240 0.000 1.241 74 I HN 0.098 nan 8.210 nan 0.000 0.421 75 I N 5.990 126.421 120.570 -0.231 0.000 2.353 75 I HA 0.251 4.421 4.170 0.000 0.000 0.293 75 I C -0.857 175.102 176.117 -0.263 0.000 0.992 75 I CA -0.178 61.054 61.300 -0.113 0.000 1.268 75 I CB 0.582 38.549 38.000 -0.055 0.000 1.387 75 I HN 0.242 nan 8.210 nan 0.000 0.478 76 Y N 4.020 124.380 120.300 0.099 0.000 2.334 76 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 76 Y C -0.200 175.803 175.900 0.171 0.000 0.960 76 Y CA -0.925 57.250 58.100 0.124 0.000 1.164 76 Y CB 1.247 39.785 38.460 0.131 0.000 1.155 76 Y HN 0.422 nan 8.280 nan 0.000 0.478 77 D N 3.015 123.545 120.400 0.216 0.000 2.414 77 D HA 0.406 5.046 4.640 0.000 0.000 0.232 77 D C -1.242 175.167 176.300 0.182 0.000 1.070 77 D CA -0.332 53.766 54.000 0.164 0.000 0.839 77 D CB 1.279 42.132 40.800 0.088 0.000 1.079 77 D HN 0.226 nan 8.370 nan 0.000 0.521 78 V N 4.028 124.055 119.914 0.187 0.000 2.465 78 V HA 0.340 4.460 4.120 0.000 0.000 0.279 78 V C 0.337 176.490 176.094 0.098 0.000 1.045 78 V CA -0.694 61.698 62.300 0.154 0.000 0.938 78 V CB 1.326 33.250 31.823 0.169 0.000 0.986 78 V HN 0.565 nan 8.190 nan 0.000 0.467 79 E N 2.842 123.095 120.200 0.087 0.000 2.171 79 E HA 0.392 4.743 4.350 0.000 0.000 0.271 79 E C -0.807 175.821 176.600 0.046 0.000 0.916 79 E CA -0.571 55.865 56.400 0.061 0.000 0.774 79 E CB 1.566 31.304 29.700 0.063 0.000 1.128 79 E HN 0.645 nan 8.360 nan 0.000 0.403 80 T N 5.711 120.282 114.554 0.029 0.000 2.737 80 T HA 0.180 4.530 4.350 0.000 0.000 0.296 80 T C 1.096 175.813 174.700 0.028 0.000 0.922 80 T CA -0.172 61.940 62.100 0.020 0.000 1.079 80 T CB 0.473 69.345 68.868 0.006 0.000 0.892 80 T HN 0.519 nan 8.240 nan 0.000 0.514 81 L N 2.517 123.764 121.223 0.039 0.000 2.253 81 L HA 0.377 4.717 4.340 0.000 0.000 0.205 81 L C 1.223 178.119 176.870 0.044 0.000 1.078 81 L CA 0.444 55.309 54.840 0.041 0.000 0.805 81 L CB 0.123 42.211 42.059 0.048 0.000 0.963 81 L HN 0.479 nan 8.230 nan 0.000 0.459 82 R N -0.583 119.950 120.500 0.054 0.000 2.728 82 R HA 0.201 4.541 4.340 0.000 0.000 0.259 82 R C -2.063 174.280 176.300 0.072 0.000 1.057 82 R CA -0.503 55.634 56.100 0.061 0.000 0.908 82 R CB 1.672 32.016 30.300 0.073 0.000 1.259 82 R HN -0.171 nan 8.270 nan 0.000 0.472 83 D N 2.351 122.789 120.400 0.063 0.000 2.358 83 D HA 0.297 4.937 4.640 0.000 0.000 0.253 83 D C -0.514 175.827 176.300 0.068 0.000 1.288 83 D CA -0.135 53.901 54.000 0.060 0.000 0.950 83 D CB 1.848 42.663 40.800 0.025 0.000 1.197 83 D HN 0.682 nan 8.370 nan 0.000 0.550 84 G N 0.692 109.554 108.800 0.103 0.000 2.642 84 G HA2 0.128 4.088 3.960 0.000 0.000 0.291 84 G HA3 0.128 4.088 3.960 0.000 0.000 0.291 84 G C 0.831 175.776 174.900 0.075 0.000 1.345 84 G CA -0.581 44.580 45.100 0.101 0.000 1.043 84 G HN 0.317 nan 8.290 nan 0.000 0.528 85 N N -0.907 117.834 118.700 0.068 0.000 2.443 85 N HA -0.077 4.663 4.740 0.000 0.000 0.184 85 N C 1.492 177.002 175.510 -0.001 0.000 1.037 85 N CA 1.139 54.209 53.050 0.033 0.000 0.896 85 N CB 0.152 38.660 38.487 0.035 0.000 0.959 85 N HN 0.303 nan 8.380 nan 0.000 0.442 86 S N -0.854 114.849 115.700 0.006 0.000 3.171 86 S HA 0.219 4.689 4.470 0.000 0.000 0.258 86 S C -0.057 174.363 174.600 -0.300 0.000 1.083 86 S CA -0.314 57.774 58.200 -0.187 0.000 0.801 86 S CB 0.457 63.487 63.200 -0.282 0.000 0.831 86 S HN 0.009 nan 8.310 nan 0.000 0.462 87 F N 2.354 122.349 119.950 0.076 0.000 2.422 87 F HA 0.668 5.195 4.527 0.000 0.000 0.333 87 F C 0.368 176.240 175.800 0.119 0.000 1.095 87 F CA -0.525 57.550 58.000 0.125 0.000 1.038 87 F CB 1.527 40.616 39.000 0.148 0.000 1.156 87 F HN -0.097 nan 8.300 nan 0.000 0.483 88 S N 1.401 117.307 115.700 0.344 0.000 2.502 88 S HA 0.835 5.305 4.470 0.000 0.000 0.304 88 S C -0.791 173.988 174.600 0.298 0.000 1.097 88 S CA -0.696 57.633 58.200 0.215 0.000 1.045 88 S CB 1.588 64.831 63.200 0.072 0.000 1.019 88 S HN 0.754 nan 8.310 nan 0.000 0.481 89 A N 3.664 126.604 122.820 0.200 0.000 2.365 89 A HA 0.914 5.234 4.320 0.000 0.000 0.318 89 A C -0.643 177.018 177.584 0.128 0.000 1.091 89 A CA -0.874 51.281 52.037 0.197 0.000 0.763 89 A CB 1.056 20.138 19.000 0.137 0.000 1.248 89 A HN 0.651 nan 8.150 nan 0.000 0.442 90 R N 0.880 121.473 120.500 0.154 0.000 2.698 90 R HA 0.511 4.851 4.340 0.000 0.000 0.275 90 R C -1.042 175.323 176.300 0.108 0.000 1.001 90 R CA -0.685 55.477 56.100 0.103 0.000 0.896 90 R CB 2.384 32.727 30.300 0.072 0.000 1.218 90 R HN 0.862 nan 8.270 nan 0.000 0.462 91 R N 1.394 121.949 120.500 0.091 0.000 2.437 91 R HA 0.523 4.863 4.340 0.000 0.000 0.310 91 R C -1.154 175.227 176.300 0.136 0.000 0.955 91 R CA -0.558 55.602 56.100 0.099 0.000 0.851 91 R CB 1.559 31.903 30.300 0.075 0.000 1.161 91 R HN 0.341 nan 8.270 nan 0.000 0.446 92 V N 3.458 123.468 119.914 0.161 0.000 2.417 92 V HA 0.606 4.726 4.120 0.000 0.000 0.291 92 V C -0.245 175.990 176.094 0.235 0.000 1.024 92 V CA -0.834 61.593 62.300 0.212 0.000 0.861 92 V CB 1.522 33.490 31.823 0.242 0.000 0.985 92 V HN 0.916 nan 8.190 nan 0.000 0.436 93 A N 3.958 126.891 122.820 0.189 0.000 2.271 93 A HA 0.860 5.180 4.320 0.000 0.000 0.317 93 A C 0.178 177.720 177.584 -0.070 0.000 1.245 93 A CA -0.364 51.669 52.037 -0.006 0.000 0.857 93 A CB 0.966 19.980 19.000 0.023 0.000 1.175 93 A HN 1.259 nan 8.150 nan 0.000 0.512 94 A N 3.427 126.155 122.820 -0.154 0.000 2.252 94 A HA 0.683 5.003 4.320 0.000 0.000 0.309 94 A C -0.356 177.025 177.584 -0.337 0.000 1.285 94 A CA -0.255 51.548 52.037 -0.390 0.000 0.900 94 A CB -0.106 18.698 19.000 -0.326 0.000 1.157 94 A HN 0.747 nan 8.150 nan 0.000 0.536 95 I N 1.481 121.853 120.570 -0.330 0.000 2.530 95 I HA 0.514 4.684 4.170 0.000 0.000 0.297 95 I C -0.084 175.930 176.117 -0.172 0.000 1.011 95 I CA -0.355 60.821 61.300 -0.206 0.000 1.107 95 I CB 2.099 40.016 38.000 -0.138 0.000 1.285 95 I HN 0.762 nan 8.210 nan 0.000 0.436 96 Q N 5.106 124.839 119.800 -0.113 0.000 2.313 96 Q HA 0.297 4.637 4.340 0.000 0.000 0.260 96 Q C -1.041 174.932 176.000 -0.044 0.000 0.972 96 Q CA -0.542 55.215 55.803 -0.075 0.000 0.886 96 Q CB 1.375 30.071 28.738 -0.070 0.000 1.373 96 Q HN 0.690 nan 8.270 nan 0.000 0.416 97 N N 2.174 120.855 118.700 -0.031 0.000 2.783 97 N HA -0.196 4.544 4.740 0.000 0.000 0.247 97 N C 0.353 175.853 175.510 -0.017 0.000 1.089 97 N CA 1.408 54.448 53.050 -0.017 0.000 0.690 97 N CB -1.209 37.272 38.487 -0.009 0.000 0.991 97 N HN 1.122 nan 8.380 nan 0.000 0.552 98 G N -1.103 107.683 108.800 -0.022 0.000 2.187 98 G HA2 -0.366 3.594 3.960 0.000 0.000 0.261 98 G HA3 -0.366 3.594 3.960 0.000 0.000 0.261 98 G C 0.085 174.975 174.900 -0.017 0.000 1.000 98 G CA 1.415 46.505 45.100 -0.017 0.000 0.718 98 G HN 0.558 nan 8.290 nan 0.000 0.519 99 K N 0.229 120.612 120.400 -0.028 0.000 2.469 99 K HA 0.575 4.895 4.320 0.000 0.000 0.254 99 K C -2.632 173.929 176.600 -0.066 0.000 0.939 99 K CA -2.028 54.243 56.287 -0.026 0.000 0.812 99 K CB 3.038 35.534 32.500 -0.007 0.000 1.301 99 K HN -0.046 nan 8.250 nan 0.000 0.433 100 P HA 0.128 nan 4.420 nan 0.000 0.281 100 P C -0.006 177.201 177.300 -0.154 0.000 1.252 100 P CA -0.135 62.828 63.100 -0.230 0.000 0.778 100 P CB 0.546 32.011 31.700 -0.392 0.000 0.895 101 I N 0.640 121.126 120.570 -0.140 0.000 4.070 101 I HA 0.460 4.630 4.170 0.000 0.000 0.328 101 I C -0.033 176.125 176.117 0.068 0.000 1.298 101 I CA -0.055 61.238 61.300 -0.012 0.000 1.173 101 I CB 0.119 38.121 38.000 0.003 0.000 1.051 101 I HN 0.144 nan 8.210 nan 0.000 0.409 102 F N 0.926 120.682 119.950 -0.324 0.000 2.708 102 F HA 0.561 5.089 4.527 0.000 0.000 0.309 102 F C -2.291 173.267 175.800 -0.404 0.000 1.120 102 F CA -0.885 56.909 58.000 -0.343 0.000 0.978 102 F CB 1.179 39.893 39.000 -0.478 0.000 1.283 102 F HN -0.151 nan 8.300 nan 0.000 0.439 103 Y N 5.943 125.773 120.300 -0.784 0.000 2.477 103 Y HA 0.668 5.218 4.550 0.000 0.000 0.347 103 Y C -0.509 174.820 175.900 -0.951 0.000 0.981 103 Y CA -0.886 56.861 58.100 -0.590 0.000 1.033 103 Y CB 2.405 40.729 38.460 -0.226 0.000 1.245 103 Y HN 0.775 nan 8.280 nan 0.000 0.455 104 M N 2.221 121.600 119.600 -0.368 0.000 2.446 104 M HA 0.618 5.098 4.480 0.000 0.000 0.294 104 M C -1.789 174.505 176.300 -0.010 0.000 1.158 104 M CA -0.232 54.926 55.300 -0.235 0.000 0.899 104 M CB 2.117 34.637 32.600 -0.135 0.000 1.687 104 M HN 0.671 nan 8.290 nan 0.000 0.455 105 T N 3.240 117.807 114.554 0.021 0.000 2.812 105 T HA 0.814 5.164 4.350 0.000 0.000 0.282 105 T C -1.072 173.622 174.700 -0.010 0.000 0.990 105 T CA -0.542 61.573 62.100 0.025 0.000 0.960 105 T CB 1.448 70.326 68.868 0.017 0.000 0.948 105 T HN 0.722 nan 8.240 nan 0.000 0.438 106 A N 2.273 125.118 122.820 0.042 0.000 2.401 106 A HA 0.878 5.198 4.320 0.000 0.000 0.310 106 A C -0.264 177.326 177.584 0.010 0.000 1.075 106 A CA -0.788 51.232 52.037 -0.028 0.000 0.746 106 A CB 1.801 20.795 19.000 -0.011 0.000 1.277 106 A HN 0.650 nan 8.150 nan 0.000 0.425 107 S N 0.434 115.979 115.700 -0.257 0.000 2.482 107 S HA 0.843 5.313 4.470 0.000 0.000 0.303 107 S C -1.373 173.125 174.600 -0.169 0.000 1.091 107 S CA -0.346 57.829 58.200 -0.043 0.000 1.057 107 S CB 0.182 63.327 63.200 -0.092 0.000 1.031 107 S HN 0.433 nan 8.310 nan 0.000 0.485 108 F N 2.265 122.350 119.950 0.225 0.000 2.546 108 F HA 0.643 5.170 4.527 0.000 0.000 0.320 108 F C 0.300 176.261 175.800 0.267 0.000 1.076 108 F CA -0.615 57.527 58.000 0.236 0.000 0.928 108 F CB 1.999 41.043 39.000 0.073 0.000 1.189 108 F HN 0.549 nan 8.300 nan 0.000 0.465 109 Q N 1.348 121.321 119.800 0.287 0.000 2.377 109 Q HA 0.766 5.106 4.340 0.000 0.000 0.279 109 Q C -1.615 174.346 176.000 -0.065 0.000 1.049 109 Q CA -0.966 54.778 55.803 -0.099 0.000 0.825 109 Q CB 2.697 31.182 28.738 -0.422 0.000 1.401 109 Q HN 0.899 nan 8.270 nan 0.000 0.404 110 A N 3.450 126.190 122.820 -0.133 0.000 2.322 110 A HA 0.617 4.937 4.320 0.000 0.000 0.269 110 A C -2.351 175.182 177.584 -0.084 0.000 1.094 110 A CA -1.082 50.908 52.037 -0.079 0.000 0.807 110 A CB -0.118 18.834 19.000 -0.081 0.000 1.047 110 A HN 0.538 nan 8.150 nan 0.000 0.487 111 P HA 0.233 nan 4.420 nan 0.000 0.267 111 P C -0.372 176.897 177.300 -0.052 0.000 1.201 111 P CA 0.391 63.468 63.100 -0.038 0.000 0.775 111 P CB 0.433 32.116 31.700 -0.027 0.000 0.854 112 E N 0.400 120.575 120.200 -0.042 0.000 2.388 112 E HA 0.587 4.937 4.350 0.000 0.000 0.281 112 E C -1.766 174.811 176.600 -0.038 0.000 1.046 112 E CA -0.921 55.450 56.400 -0.049 0.000 0.825 112 E CB 1.017 30.676 29.700 -0.068 0.000 1.243 112 E HN 0.370 nan 8.360 nan 0.000 0.438 113 A N 1.734 124.525 122.820 -0.048 0.000 2.327 113 A HA 0.865 5.185 4.320 0.000 0.000 0.283 113 A C 0.238 177.769 177.584 -0.089 0.000 1.127 113 A CA 0.570 52.576 52.037 -0.053 0.000 0.810 113 A CB 0.986 19.954 19.000 -0.053 0.000 1.066 113 A HN 0.712 nan 8.150 nan 0.000 0.492 114 G N -0.049 108.694 108.800 -0.096 0.000 2.490 114 G HA2 0.499 4.459 3.960 0.000 0.000 0.308 114 G HA3 0.499 4.459 3.960 0.000 0.000 0.308 114 G C -0.888 173.932 174.900 -0.133 0.000 1.286 114 G CA -0.908 44.079 45.100 -0.189 0.000 0.825 114 G HN 0.526 nan 8.290 nan 0.000 0.479 115 F N 1.128 121.101 119.950 0.038 0.000 2.629 115 F HA 0.296 4.823 4.527 0.000 0.000 0.377 115 F C 0.966 176.789 175.800 0.038 0.000 1.101 115 F CA 0.567 58.599 58.000 0.054 0.000 1.301 115 F CB 0.629 39.675 39.000 0.077 0.000 1.062 115 F HN 0.003 nan 8.300 nan 0.000 0.583 116 E N 3.557 123.906 120.200 0.248 0.000 2.256 116 E HA 0.305 4.655 4.350 0.000 0.000 0.268 116 E C -0.795 175.911 176.600 0.178 0.000 0.877 116 E CA -0.647 55.831 56.400 0.129 0.000 0.757 116 E CB 2.172 31.929 29.700 0.094 0.000 1.183 116 E HN 0.783 nan 8.360 nan 0.000 0.418 117 H N 0.610 119.719 119.070 0.065 0.000 3.043 117 H HA 0.362 4.918 4.556 0.000 0.000 0.317 117 H C -1.502 173.835 175.328 0.015 0.000 1.321 117 H CA -0.830 55.241 56.048 0.039 0.000 1.243 117 H CB 1.561 31.337 29.762 0.024 0.000 1.924 117 H HN 0.516 nan 8.280 nan 0.000 0.527 118 Q N 1.557 121.464 119.800 0.178 0.000 2.522 118 Q HA 0.346 4.686 4.340 0.000 0.000 0.285 118 Q C -1.517 174.573 176.000 0.151 0.000 0.982 118 Q CA -1.269 54.591 55.803 0.096 0.000 0.805 118 Q CB 2.744 31.506 28.738 0.040 0.000 1.457 118 Q HN 0.654 nan 8.270 nan 0.000 0.394 119 K N 0.857 121.335 120.400 0.130 0.000 2.414 119 K HA 0.162 4.482 4.320 0.000 0.000 0.272 119 K C -0.779 175.914 176.600 0.155 0.000 0.993 119 K CA 0.110 56.476 56.287 0.131 0.000 0.964 119 K CB 0.724 33.305 32.500 0.134 0.000 0.925 119 K HN 0.660 nan 8.250 nan 0.000 0.487 120 T N 4.745 119.348 114.554 0.082 0.000 2.884 120 T HA 0.069 4.419 4.350 0.000 0.000 0.298 120 T C 0.317 174.971 174.700 -0.077 0.000 0.998 120 T CA -0.315 61.803 62.100 0.030 0.000 1.124 120 T CB 0.497 69.366 68.868 0.002 0.000 0.931 120 T HN 0.628 nan 8.240 nan 0.000 0.531 121 M N 6.253 125.717 119.600 -0.226 0.000 2.260 121 M HA 0.124 4.604 4.480 0.000 0.000 0.348 121 M C -1.846 174.205 176.300 -0.416 0.000 1.342 121 M CA -1.123 53.745 55.300 -0.720 0.000 1.040 121 M CB 0.503 32.727 32.600 -0.627 0.000 1.810 121 M HN 0.329 nan 8.290 nan 0.000 0.453 122 P HA 0.096 nan 4.420 nan 0.000 0.272 122 P C -1.053 176.143 177.300 -0.173 0.000 1.230 122 P CA -0.343 62.625 63.100 -0.220 0.000 0.788 122 P CB 0.386 31.979 31.700 -0.180 0.000 0.949 123 S N 0.194 115.832 115.700 -0.104 0.000 2.549 123 S HA 0.544 5.015 4.470 0.000 0.000 0.283 123 S C -0.034 174.541 174.600 -0.042 0.000 1.320 123 S CA -0.403 57.762 58.200 -0.057 0.000 1.058 123 S CB 0.059 63.237 63.200 -0.038 0.000 0.882 123 S HN 0.802 nan 8.310 nan 0.000 0.498 124 A N 2.964 125.793 122.820 0.015 0.000 2.589 124 A HA 0.771 5.092 4.320 0.000 0.000 0.296 124 A C -2.839 174.849 177.584 0.175 0.000 1.062 124 A CA -1.393 50.685 52.037 0.068 0.000 0.686 124 A CB 0.544 19.547 19.000 0.006 0.000 1.282 124 A HN 0.743 nan 8.150 nan 0.000 0.404 125 P HA 0.532 nan 4.420 nan 0.000 0.274 125 P C 0.156 177.586 177.300 0.217 0.000 1.237 125 P CA 0.029 63.223 63.100 0.156 0.000 0.793 125 P CB 1.031 32.792 31.700 0.103 0.000 0.977 126 A N 3.123 125.935 122.820 -0.014 0.000 2.425 126 A HA 0.259 4.579 4.320 0.000 0.000 0.242 126 A C -1.076 176.155 177.584 -0.588 0.000 1.077 126 A CA -0.914 50.933 52.037 -0.317 0.000 0.781 126 A CB -0.754 18.088 19.000 -0.263 0.000 1.020 126 A HN 0.490 nan 8.150 nan 0.000 0.494 127 P HA -0.091 nan 4.420 nan 0.000 0.229 127 P C 0.119 176.994 177.300 -0.707 0.000 1.160 127 P CA 1.005 63.307 63.100 -1.329 0.000 0.777 127 P CB 0.049 30.365 31.700 -2.307 0.000 0.814 128 D N 1.277 121.370 120.400 -0.511 0.000 2.160 128 D HA -0.164 4.476 4.640 0.000 0.000 0.189 128 D C 2.218 178.423 176.300 -0.160 0.000 1.003 128 D CA 2.094 55.940 54.000 -0.258 0.000 0.846 128 D CB -1.296 39.400 40.800 -0.175 0.000 0.949 128 D HN 0.240 nan 8.370 nan 0.000 0.446 129 G N -0.560 108.158 108.800 -0.135 0.000 2.985 129 G HA2 0.154 4.114 3.960 0.000 0.000 0.209 129 G HA3 0.154 4.114 3.960 0.000 0.000 0.209 129 G C 0.317 175.178 174.900 -0.065 0.000 1.165 129 G CA -0.207 44.846 45.100 -0.077 0.000 0.776 129 G HN 0.161 nan 8.290 nan 0.000 0.541 130 L N 2.304 123.470 121.223 -0.094 0.000 2.305 130 L HA 0.322 4.662 4.340 0.000 0.000 0.281 130 L C -1.839 175.012 176.870 -0.031 0.000 1.085 130 L CA -1.930 52.880 54.840 -0.051 0.000 0.813 130 L CB 1.320 43.358 42.059 -0.035 0.000 1.157 130 L HN -0.039 nan 8.230 nan 0.000 0.436 131 P HA 0.130 nan 4.420 nan 0.000 0.277 131 P C -0.556 176.755 177.300 0.018 0.000 1.240 131 P CA -0.491 62.605 63.100 -0.007 0.000 0.798 131 P CB 1.360 33.038 31.700 -0.036 0.000 0.979 132 S N 0.582 116.308 115.700 0.044 0.000 2.624 132 S HA 0.129 4.599 4.470 0.000 0.000 0.263 132 S C 1.185 175.807 174.600 0.036 0.000 1.287 132 S CA -0.430 57.822 58.200 0.087 0.000 0.990 132 S CB 0.509 63.782 63.200 0.121 0.000 0.950 132 S HN 0.454 nan 8.310 nan 0.000 0.561 133 E N 0.555 120.804 120.200 0.081 0.000 2.110 133 E HA -0.109 4.241 4.350 0.000 0.000 0.193 133 E C 1.840 178.456 176.600 0.026 0.000 0.988 133 E CA 1.565 57.996 56.400 0.051 0.000 0.804 133 E CB -0.530 29.270 29.700 0.167 0.000 0.745 133 E HN 0.753 nan 8.360 nan 0.000 0.458 134 T N 1.268 115.861 114.554 0.065 0.000 2.746 134 T HA -0.186 4.164 4.350 0.000 0.000 0.267 134 T C 1.867 176.570 174.700 0.005 0.000 1.039 134 T CA 1.203 63.338 62.100 0.059 0.000 1.142 134 T CB -0.134 68.769 68.868 0.058 0.000 0.866 134 T HN 0.195 nan 8.240 nan 0.000 0.444 135 Q N 0.130 119.923 119.800 -0.012 0.000 2.050 135 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 135 Q C 2.415 178.356 176.000 -0.098 0.000 0.980 135 Q CA 1.261 57.039 55.803 -0.042 0.000 0.840 135 Q CB -0.345 28.377 28.738 -0.028 0.000 0.898 135 Q HN 0.522 nan 8.270 nan 0.000 0.424 136 I N 0.656 121.132 120.570 -0.157 0.000 2.208 136 I HA -0.305 3.865 4.170 0.000 0.000 0.245 136 I C 2.460 178.443 176.117 -0.224 0.000 1.097 136 I CA 0.994 62.121 61.300 -0.289 0.000 1.363 136 I CB -0.490 37.150 38.000 -0.601 0.000 1.051 136 I HN 0.174 nan 8.210 nan 0.000 0.413 137 A N 0.379 123.137 122.820 -0.104 0.000 1.883 137 A HA -0.275 4.045 4.320 0.000 0.000 0.217 137 A C 2.263 179.887 177.584 0.065 0.000 1.186 137 A CA 1.721 53.799 52.037 0.068 0.000 0.624 137 A CB -0.707 18.454 19.000 0.269 0.000 0.822 137 A HN 0.481 nan 8.150 nan 0.000 0.444 138 Q N -0.687 119.097 119.800 -0.027 0.000 2.096 138 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 138 Q C 2.479 178.293 176.000 -0.310 0.000 0.982 138 Q CA 1.730 57.472 55.803 -0.102 0.000 0.850 138 Q CB -0.286 28.403 28.738 -0.082 0.000 0.901 138 Q HN 0.708 nan 8.270 nan 0.000 0.422 139 S N 0.630 116.123 115.700 -0.345 0.000 2.348 139 S HA -0.096 4.375 4.470 0.000 0.000 0.221 139 S C 1.901 176.187 174.600 -0.523 0.000 1.033 139 S CA 0.847 58.706 58.200 -0.569 0.000 1.010 139 S CB -0.193 62.848 63.200 -0.265 0.000 0.891 139 S HN 0.332 nan 8.310 nan 0.000 0.442 140 L N 1.079 122.155 121.223 -0.244 0.000 2.275 140 L HA 0.044 4.384 4.340 0.000 0.000 0.215 140 L C 2.618 179.451 176.870 -0.062 0.000 1.119 140 L CA 0.929 55.699 54.840 -0.117 0.000 0.790 140 L CB -0.539 41.494 42.059 -0.044 0.000 0.919 140 L HN 0.443 nan 8.230 nan 0.000 0.443 141 A N -1.675 121.112 122.820 -0.055 0.000 2.238 141 A HA -0.059 4.261 4.320 0.000 0.000 0.208 141 A C 0.800 178.454 177.584 0.116 0.000 1.177 141 A CA -0.076 52.007 52.037 0.077 0.000 0.804 141 A CB -0.946 18.193 19.000 0.231 0.000 0.823 141 A HN 0.455 nan 8.150 nan 0.000 0.482 142 H N 0.058 119.155 119.070 0.045 0.000 4.623 142 H HA 0.364 4.920 4.556 0.000 0.000 0.175 142 H C -0.519 174.826 175.328 0.028 0.000 1.307 142 H CA -0.054 56.010 56.048 0.027 0.000 1.403 142 H CB -0.598 29.172 29.762 0.014 0.000 1.652 142 H HN 0.321 nan 8.280 nan 0.000 0.855 143 L N 0.189 121.499 121.223 0.145 0.000 2.999 143 L HA 0.221 4.561 4.340 0.000 0.000 0.274 143 L C -0.847 176.068 176.870 0.075 0.000 1.044 143 L CA -1.110 53.784 54.840 0.090 0.000 0.943 143 L CB 1.648 43.751 42.059 0.073 0.000 1.522 143 L HN 0.279 nan 8.230 nan 0.000 0.400 144 L N -1.072 120.183 121.223 0.054 0.000 0.587 144 L HA -0.170 4.170 4.340 0.000 0.000 0.356 144 L C -2.443 174.456 176.870 0.048 0.000 0.984 144 L CA -0.837 54.031 54.840 0.047 0.000 1.223 144 L CB -1.011 41.078 42.059 0.050 0.000 0.012 144 L HN 0.428 nan 8.230 nan 0.000 0.092 145 P HA 0.076 nan 4.420 nan 0.000 0.263 145 P C -2.027 175.300 177.300 0.046 0.000 1.195 145 P CA -0.696 62.426 63.100 0.036 0.000 0.762 145 P CB 0.278 31.997 31.700 0.030 0.000 0.799 146 P HA -0.121 nan 4.420 nan 0.000 0.231 146 P C 1.170 178.496 177.300 0.043 0.000 1.158 146 P CA 0.625 63.750 63.100 0.042 0.000 0.763 146 P CB -0.051 31.664 31.700 0.026 0.000 0.805 147 V N -0.733 119.205 119.914 0.039 0.000 2.370 147 V HA -0.255 3.865 4.120 0.000 0.000 0.252 147 V C 2.119 178.243 176.094 0.050 0.000 1.068 147 V CA 1.832 64.154 62.300 0.037 0.000 1.061 147 V CB -1.011 30.831 31.823 0.031 0.000 0.656 147 V HN 0.198 nan 8.190 nan 0.000 0.455 148 L N -1.028 120.235 121.223 0.067 0.000 2.408 148 L HA 0.096 4.436 4.340 0.000 0.000 0.215 148 L C 2.299 179.257 176.870 0.146 0.000 1.081 148 L CA 0.560 55.457 54.840 0.095 0.000 0.840 148 L CB -0.358 41.754 42.059 0.088 0.000 1.002 148 L HN 0.205 nan 8.230 nan 0.000 0.468 149 K N 0.592 121.068 120.400 0.126 0.000 2.504 149 K HA -0.103 4.217 4.320 0.000 0.000 0.195 149 K C -0.263 176.353 176.600 0.026 0.000 1.036 149 K CA 0.762 57.121 56.287 0.119 0.000 0.984 149 K CB 0.148 32.702 32.500 0.090 0.000 0.788 149 K HN 0.182 nan 8.250 nan 0.000 0.488 150 D N 0.301 120.723 120.400 0.037 0.000 3.058 150 D HA 0.115 4.755 4.640 0.000 0.000 0.272 150 D C 0.232 176.544 176.300 0.021 0.000 1.350 150 D CA 0.043 54.048 54.000 0.008 0.000 0.863 150 D CB 0.863 41.670 40.800 0.012 0.000 1.064 150 D HN 0.116 nan 8.370 nan 0.000 0.488 151 K N -0.381 120.041 120.400 0.036 0.000 2.907 151 K HA 0.044 4.364 4.320 0.000 0.000 0.175 151 K C -0.475 176.184 176.600 0.098 0.000 1.860 151 K CA -0.338 55.987 56.287 0.064 0.000 1.404 151 K CB 0.251 32.804 32.500 0.088 0.000 2.100 151 K HN 0.085 nan 8.250 nan 0.000 0.616 152 F N 5.191 125.152 119.950 0.017 0.000 2.421 152 F HA 0.557 5.084 4.527 0.000 0.000 0.358 152 F C -0.449 175.361 175.800 0.018 0.000 1.115 152 F CA -0.611 57.400 58.000 0.018 0.000 1.160 152 F CB 0.293 39.304 39.000 0.017 0.000 1.123 152 F HN 0.067 nan 8.300 nan 0.000 0.508 153 I N 2.621 123.058 120.570 -0.222 0.000 3.298 153 I HA 0.266 4.436 4.170 0.000 0.000 0.315 153 I C 1.244 177.301 176.117 -0.100 0.000 1.293 153 I CA -0.991 60.104 61.300 -0.341 0.000 0.926 153 I CB 0.956 38.810 38.000 -0.243 0.000 1.321 153 I HN 0.682 nan 8.210 nan 0.000 0.487 154 C N -0.923 118.317 119.300 -0.100 0.000 2.365 154 C HA -0.265 4.195 4.460 0.000 0.000 0.269 154 C C 1.259 176.261 174.990 0.020 0.000 1.131 154 C CA 1.250 60.256 59.018 -0.020 0.000 1.827 154 C CB -2.125 25.599 27.740 -0.027 0.000 2.131 154 C HN 0.941 nan 8.230 nan 0.000 0.450 155 D N 2.221 122.628 120.400 0.011 0.000 2.497 155 D HA 0.159 4.799 4.640 0.000 0.000 0.285 155 D C 0.446 176.771 176.300 0.041 0.000 1.452 155 D CA 0.844 54.858 54.000 0.022 0.000 1.132 155 D CB -0.044 40.764 40.800 0.013 0.000 1.132 155 D HN 0.629 nan 8.370 nan 0.000 0.555 156 R N 3.792 124.321 120.500 0.047 0.000 2.807 156 R HA 0.337 4.677 4.340 0.000 0.000 0.276 156 R C -1.645 174.683 176.300 0.047 0.000 0.979 156 R CA -1.626 54.512 56.100 0.063 0.000 0.928 156 R CB 1.673 32.026 30.300 0.088 0.000 1.191 156 R HN 0.145 nan 8.270 nan 0.000 0.471 157 P HA -0.043 nan 4.420 nan 0.000 0.225 157 P C -0.147 177.168 177.300 0.025 0.000 1.156 157 P CA 1.068 64.171 63.100 0.004 0.000 0.787 157 P CB 0.603 32.273 31.700 -0.050 0.000 0.802 158 L N -0.493 120.781 121.223 0.085 0.000 2.354 158 L HA 0.467 4.807 4.340 0.000 0.000 0.269 158 L C 0.242 177.189 176.870 0.128 0.000 1.005 158 L CA -1.021 53.882 54.840 0.106 0.000 0.819 158 L CB 2.681 44.846 42.059 0.177 0.000 1.311 158 L HN -0.193 nan 8.230 nan 0.000 0.423 159 E N 1.579 121.860 120.200 0.135 0.000 2.156 159 E HA 0.528 4.878 4.350 0.000 0.000 0.279 159 E C -1.659 175.149 176.600 0.346 0.000 0.965 159 E CA -0.585 55.939 56.400 0.207 0.000 0.789 159 E CB 1.867 31.678 29.700 0.185 0.000 1.098 159 E HN 0.317 nan 8.360 nan 0.000 0.397 160 V N 5.627 125.735 119.914 0.324 0.000 2.487 160 V HA 0.434 4.554 4.120 0.000 0.000 0.298 160 V C -0.363 175.914 176.094 0.305 0.000 1.028 160 V CA -0.752 61.760 62.300 0.352 0.000 0.860 160 V CB 1.643 33.636 31.823 0.282 0.000 0.991 160 V HN 0.671 nan 8.190 nan 0.000 0.427 161 R N 5.618 126.306 120.500 0.313 0.000 2.358 161 R HA 0.390 4.730 4.340 0.000 0.000 0.309 161 R C -2.797 173.645 176.300 0.236 0.000 1.026 161 R CA -1.632 54.590 56.100 0.203 0.000 0.909 161 R CB 2.179 32.510 30.300 0.052 0.000 1.153 161 R HN 0.464 nan 8.270 nan 0.000 0.515 162 P HA 0.024 nan 4.420 nan 0.000 0.275 162 P C 0.731 178.142 177.300 0.186 0.000 1.227 162 P CA -0.217 63.015 63.100 0.220 0.000 0.781 162 P CB 1.580 33.454 31.700 0.289 0.000 0.906 163 V N 2.012 122.020 119.914 0.157 0.000 2.453 163 V HA -0.093 4.027 4.120 0.000 0.000 0.247 163 V C 1.300 177.461 176.094 0.112 0.000 1.048 163 V CA 1.728 64.107 62.300 0.132 0.000 1.049 163 V CB -0.765 31.112 31.823 0.090 0.000 0.672 163 V HN 0.663 nan 8.190 nan 0.000 0.457 164 E N -0.856 119.418 120.200 0.123 0.000 2.256 164 E HA 0.323 4.673 4.350 0.000 0.000 0.268 164 E C -1.605 175.045 176.600 0.083 0.000 0.877 164 E CA -0.792 55.651 56.400 0.072 0.000 0.757 164 E CB 1.714 31.435 29.700 0.036 0.000 1.183 164 E HN 0.120 nan 8.360 nan 0.000 0.418 165 F N 4.929 124.817 119.950 -0.103 0.000 2.420 165 F HA 0.290 4.817 4.527 0.000 0.000 0.352 165 F C -0.706 175.007 175.800 -0.145 0.000 1.108 165 F CA -0.309 57.655 58.000 -0.061 0.000 1.162 165 F CB 0.524 39.508 39.000 -0.027 0.000 1.118 165 F HN 0.468 nan 8.300 nan 0.000 0.510 166 H N 5.248 124.004 119.070 -0.524 0.000 2.638 166 H HA 0.129 4.685 4.556 0.000 0.000 0.303 166 H C -0.362 174.427 175.328 -0.898 0.000 1.034 166 H CA -0.647 55.162 56.048 -0.398 0.000 1.225 166 H CB 0.895 30.568 29.762 -0.149 0.000 1.394 166 H HN 0.504 nan 8.280 nan 0.000 0.477 167 N N 5.371 123.577 118.700 -0.823 0.000 2.431 167 N HA 0.001 4.742 4.740 0.000 0.000 0.265 167 N C -1.473 173.906 175.510 -0.219 0.000 1.184 167 N CA -1.524 51.179 53.050 -0.578 0.000 0.943 167 N CB 1.259 39.639 38.487 -0.178 0.000 1.080 167 N HN 0.327 nan 8.380 nan 0.000 0.477 168 P HA -0.094 nan 4.420 nan 0.000 0.223 168 P C 1.286 178.394 177.300 -0.320 0.000 1.151 168 P CA 0.879 63.794 63.100 -0.308 0.000 0.787 168 P CB 0.486 31.862 31.700 -0.541 0.000 0.788 169 L N -1.444 119.660 121.223 -0.197 0.000 2.270 169 L HA 0.005 4.345 4.340 0.000 0.000 0.210 169 L C 2.554 179.372 176.870 -0.086 0.000 1.104 169 L CA 1.124 55.877 54.840 -0.145 0.000 0.804 169 L CB -0.401 41.602 42.059 -0.093 0.000 0.937 169 L HN 0.008 nan 8.230 nan 0.000 0.450 170 K N -0.226 120.139 120.400 -0.057 0.000 2.509 170 K HA 0.331 4.651 4.320 0.000 0.000 0.205 170 K C 0.297 176.902 176.600 0.009 0.000 1.336 170 K CA 0.841 57.118 56.287 -0.018 0.000 0.912 170 K CB 0.514 33.016 32.500 0.003 0.000 1.568 170 K HN 0.069 nan 8.250 nan 0.000 0.475 171 G N 1.925 110.749 108.800 0.040 0.000 2.764 171 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 171 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 171 G C -1.053 173.947 174.900 0.167 0.000 1.258 171 G CA 0.013 45.172 45.100 0.097 0.000 0.846 171 G HN 0.749 nan 8.290 nan 0.000 0.596 172 H N -0.577 118.503 119.070 0.017 0.000 2.930 172 H HA 0.689 5.245 4.556 0.000 0.000 0.371 172 H C 0.422 175.771 175.328 0.036 0.000 1.169 172 H CA -0.663 55.396 56.048 0.017 0.000 1.157 172 H CB 1.007 30.770 29.762 0.002 0.000 1.789 172 H HN 1.549 nan 8.280 nan 0.000 0.547 173 V N 0.333 120.235 119.914 -0.021 0.000 2.694 173 V HA 0.604 4.724 4.120 0.000 0.000 0.306 173 V C 0.469 176.500 176.094 -0.105 0.000 1.054 173 V CA 0.354 62.605 62.300 -0.083 0.000 1.161 173 V CB -0.418 31.385 31.823 -0.033 0.000 0.916 173 V HN 1.200 nan 8.190 nan 0.000 0.490 174 A N 3.024 125.765 122.820 -0.131 0.000 2.608 174 A HA 0.571 4.892 4.320 0.000 0.000 0.292 174 A C -0.424 177.125 177.584 -0.060 0.000 1.066 174 A CA -0.891 51.113 52.037 -0.055 0.000 0.676 174 A CB 0.974 19.968 19.000 -0.011 0.000 1.277 174 A HN 0.875 nan 8.150 nan 0.000 0.413 175 E N 1.666 121.872 120.200 0.010 0.000 2.437 175 E HA 0.114 4.464 4.350 0.000 0.000 0.263 175 E C -1.926 174.665 176.600 -0.015 0.000 1.030 175 E CA -0.982 55.442 56.400 0.039 0.000 0.934 175 E CB 0.445 30.238 29.700 0.156 0.000 0.943 175 E HN 0.381 nan 8.360 nan 0.000 0.444 176 P HA 0.055 nan 4.420 nan 0.000 0.232 176 P C -1.094 175.843 177.300 -0.605 0.000 1.738 176 P CA 0.384 63.284 63.100 -0.333 0.000 0.948 176 P CB -0.244 31.260 31.700 -0.326 0.000 1.943 177 H N -0.333 118.667 119.070 -0.116 0.000 2.930 177 H HA 0.658 5.214 4.556 0.000 0.000 0.371 177 H C -0.151 175.122 175.328 -0.092 0.000 1.169 177 H CA -0.679 55.309 56.048 -0.100 0.000 1.157 177 H CB 2.428 32.151 29.762 -0.065 0.000 1.789 177 H HN 0.019 nan 8.280 nan 0.000 0.547 178 R N 1.433 121.938 120.500 0.009 0.000 2.643 178 R HA 0.389 4.729 4.340 0.000 0.000 0.269 178 R C -1.678 174.598 176.300 -0.040 0.000 1.037 178 R CA -0.700 55.404 56.100 0.006 0.000 0.894 178 R CB 1.833 32.096 30.300 -0.061 0.000 1.238 178 R HN 0.745 nan 8.270 nan 0.000 0.459 179 Q N 2.455 122.249 119.800 -0.011 0.000 2.285 179 Q HA 0.489 4.829 4.340 0.000 0.000 0.269 179 Q C -1.340 174.627 176.000 -0.055 0.000 1.030 179 Q CA -1.023 54.723 55.803 -0.096 0.000 0.788 179 Q CB 3.085 31.744 28.738 -0.131 0.000 1.266 179 Q HN 0.486 nan 8.270 nan 0.000 0.438 180 V N -1.485 118.380 119.914 -0.080 0.000 2.841 180 V HA 0.662 4.782 4.120 0.000 0.000 0.310 180 V C -1.591 174.509 176.094 0.010 0.000 1.090 180 V CA -0.929 61.398 62.300 0.046 0.000 0.930 180 V CB 1.382 33.312 31.823 0.179 0.000 1.014 180 V HN 0.748 nan 8.190 nan 0.000 0.425 181 W N 3.566 124.951 121.300 0.141 0.000 2.365 181 W HA 0.835 5.496 4.660 0.000 0.000 0.316 181 W C -0.145 176.619 176.519 0.408 0.000 1.164 181 W CA -0.372 57.081 57.345 0.180 0.000 1.204 181 W CB 1.490 30.844 29.460 -0.178 0.000 1.213 181 W HN 0.541 nan 8.180 nan 0.000 0.539 182 I N 3.726 124.786 120.570 0.818 0.000 2.730 182 I HA 0.608 4.778 4.170 0.000 0.000 0.298 182 I C -0.303 176.136 176.117 0.537 0.000 1.089 182 I CA -1.434 60.258 61.300 0.655 0.000 1.041 182 I CB 2.335 40.594 38.000 0.431 0.000 1.235 182 I HN 0.475 nan 8.210 nan 0.000 0.423 183 R N 3.828 124.450 120.500 0.202 0.000 2.692 183 R HA 0.802 5.142 4.340 0.000 0.000 0.269 183 R C -1.600 174.640 176.300 -0.100 0.000 1.030 183 R CA -0.897 55.132 56.100 -0.118 0.000 0.882 183 R CB 1.447 31.309 30.300 -0.730 0.000 1.250 183 R HN 0.573 nan 8.270 nan 0.000 0.465 184 A N 1.402 124.154 122.820 -0.112 0.000 2.477 184 A HA 0.143 4.463 4.320 0.000 0.000 0.246 184 A C -0.182 177.335 177.584 -0.111 0.000 1.078 184 A CA -0.192 51.790 52.037 -0.092 0.000 0.770 184 A CB 0.046 18.975 19.000 -0.118 0.000 1.011 184 A HN 0.716 nan 8.150 nan 0.000 0.494 185 N N 1.211 119.872 118.700 -0.064 0.000 3.298 185 N HA 0.461 5.201 4.740 0.000 0.000 0.292 185 N C 0.201 175.678 175.510 -0.055 0.000 1.271 185 N CA 1.152 54.172 53.050 -0.051 0.000 1.184 185 N CB -0.262 38.220 38.487 -0.008 0.000 1.452 185 N HN 1.109 nan 8.380 nan 0.000 0.534 186 G N -0.760 107.996 108.800 -0.074 0.000 2.350 186 G HA2 0.115 4.075 3.960 0.000 0.000 0.282 186 G HA3 0.115 4.075 3.960 0.000 0.000 0.282 186 G C -1.599 173.254 174.900 -0.079 0.000 1.314 186 G CA -0.384 44.676 45.100 -0.066 0.000 0.915 186 G HN 0.488 nan 8.290 nan 0.000 0.499 187 S N -0.497 115.161 115.700 -0.070 0.000 2.429 187 S HA 0.670 5.140 4.470 0.000 0.000 0.302 187 S C -0.116 174.428 174.600 -0.093 0.000 1.115 187 S CA -0.622 57.536 58.200 -0.071 0.000 1.095 187 S CB 1.542 64.713 63.200 -0.048 0.000 0.987 187 S HN 1.252 nan 8.310 nan 0.000 0.474 188 V N 5.643 125.478 119.914 -0.132 0.000 2.498 188 V HA 0.376 4.496 4.120 0.000 0.000 0.279 188 V C -1.572 174.459 176.094 -0.105 0.000 1.048 188 V CA -1.722 60.445 62.300 -0.222 0.000 0.967 188 V CB 0.497 31.994 31.823 -0.543 0.000 0.988 188 V HN 0.817 nan 8.190 nan 0.000 0.473 189 P HA 0.001 nan 4.420 nan 0.000 0.269 189 P C -0.419 176.926 177.300 0.074 0.000 1.217 189 P CA -0.179 62.914 63.100 -0.011 0.000 0.783 189 P CB 0.670 32.354 31.700 -0.026 0.000 0.898 190 D N 0.727 121.150 120.400 0.038 0.000 2.801 190 D HA 0.084 4.724 4.640 0.000 0.000 0.232 190 D C -0.819 175.464 176.300 -0.029 0.000 1.128 190 D CA 0.366 54.372 54.000 0.010 0.000 1.003 190 D CB -1.046 39.741 40.800 -0.023 0.000 1.110 190 D HN 0.113 nan 8.370 nan 0.000 0.477 191 D N 1.880 122.277 120.400 -0.006 0.000 2.602 191 D HA -0.003 4.637 4.640 0.000 0.000 0.245 191 D C 0.919 177.175 176.300 -0.073 0.000 1.325 191 D CA -0.647 53.325 54.000 -0.047 0.000 0.952 191 D CB 1.366 42.152 40.800 -0.023 0.000 1.317 191 D HN 0.092 nan 8.370 nan 0.000 0.577 192 L N 5.009 126.119 121.223 -0.188 0.000 2.127 192 L HA -0.050 4.290 4.340 0.000 0.000 0.211 192 L C 2.126 178.867 176.870 -0.215 0.000 1.089 192 L CA 1.801 56.465 54.840 -0.293 0.000 0.757 192 L CB -0.223 41.662 42.059 -0.290 0.000 0.899 192 L HN 0.405 nan 8.230 nan 0.000 0.434 193 R N -1.404 119.011 120.500 -0.142 0.000 2.091 193 R HA -0.155 4.185 4.340 0.000 0.000 0.238 193 R C 2.127 178.254 176.300 -0.289 0.000 1.136 193 R CA 1.705 57.737 56.100 -0.112 0.000 0.959 193 R CB -0.532 29.767 30.300 -0.002 0.000 0.856 193 R HN 0.327 nan 8.270 nan 0.000 0.437 194 V N -0.170 119.507 119.914 -0.396 0.000 2.307 194 V HA -0.240 3.881 4.120 0.000 0.000 0.245 194 V C 1.785 177.456 176.094 -0.704 0.000 1.045 194 V CA 1.966 63.717 62.300 -0.916 0.000 1.024 194 V CB -0.593 30.965 31.823 -0.441 0.000 0.651 194 V HN 0.335 nan 8.190 nan 0.000 0.449 195 H N 0.092 118.902 119.070 -0.433 0.000 2.387 195 H HA -0.170 4.386 4.556 0.000 0.000 0.299 195 H C 2.446 177.760 175.328 -0.024 0.000 1.099 195 H CA 1.953 57.833 56.048 -0.281 0.000 1.315 195 H CB -0.164 29.278 29.762 -0.533 0.000 1.380 195 H HN 0.513 nan 8.280 nan 0.000 0.513 196 Q N -0.397 119.422 119.800 0.032 0.000 2.016 196 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 196 Q C 2.018 178.183 176.000 0.275 0.000 0.978 196 Q CA 1.679 57.637 55.803 0.259 0.000 0.833 196 Q CB -0.267 28.356 28.738 -0.192 0.000 0.895 196 Q HN 0.757 nan 8.270 nan 0.000 0.427 197 Y N -0.593 119.778 120.300 0.118 0.000 2.509 197 Y HA -0.039 4.512 4.550 0.000 0.000 0.293 197 Y C 1.805 177.792 175.900 0.144 0.000 1.133 197 Y CA 0.217 58.386 58.100 0.116 0.000 1.283 197 Y CB -0.497 37.987 38.460 0.039 0.000 1.001 197 Y HN 0.022 nan 8.280 nan 0.000 0.555 198 L N 0.206 121.507 121.223 0.130 0.000 2.109 198 L HA -0.009 4.332 4.340 0.000 0.000 0.207 198 L C 2.080 179.069 176.870 0.199 0.000 1.086 198 L CA 1.208 56.123 54.840 0.125 0.000 0.760 198 L CB -0.819 41.198 42.059 -0.069 0.000 0.910 198 L HN 0.392 nan 8.230 nan 0.000 0.437 199 L N -0.411 120.927 121.223 0.191 0.000 2.141 199 L HA 0.078 4.418 4.340 0.000 0.000 0.209 199 L C 2.274 179.181 176.870 0.061 0.000 1.094 199 L CA 1.788 56.619 54.840 -0.015 0.000 0.763 199 L CB -1.209 40.744 42.059 -0.177 0.000 0.908 199 L HN 0.286 nan 8.230 nan 0.000 0.437 200 G N -1.517 107.466 108.800 0.306 0.000 2.418 200 G HA2 -0.382 3.578 3.960 0.000 0.000 0.217 200 G HA3 -0.382 3.578 3.960 0.000 0.000 0.217 200 G C 1.578 176.652 174.900 0.290 0.000 1.158 200 G CA 0.990 46.321 45.100 0.385 0.000 0.771 200 G HN 0.519 nan 8.290 nan 0.000 0.545 201 Y N 1.953 122.346 120.300 0.154 0.000 2.097 201 Y HA -0.051 4.499 4.550 0.000 0.000 0.282 201 Y C 2.931 178.959 175.900 0.213 0.000 1.152 201 Y CA 1.865 60.051 58.100 0.143 0.000 1.136 201 Y CB -0.376 38.192 38.460 0.179 0.000 0.975 201 Y HN 0.240 nan 8.280 nan 0.000 0.498 202 A N -0.238 122.782 122.820 0.333 0.000 1.972 202 A HA -0.184 4.136 4.320 0.000 0.000 0.219 202 A C 2.359 180.017 177.584 0.123 0.000 1.169 202 A CA 1.863 54.031 52.037 0.219 0.000 0.635 202 A CB -1.350 17.740 19.000 0.151 0.000 0.810 202 A HN 0.634 nan 8.150 nan 0.000 0.446 203 S N -0.501 115.246 115.700 0.078 0.000 2.469 203 S HA -0.164 4.306 4.470 0.000 0.000 0.238 203 S C 1.200 175.854 174.600 0.090 0.000 0.998 203 S CA 1.512 59.746 58.200 0.057 0.000 0.957 203 S CB -0.349 62.974 63.200 0.206 0.000 0.764 203 S HN 0.508 nan 8.310 nan 0.000 0.514 204 D N 0.407 120.833 120.400 0.044 0.000 2.339 204 D HA 0.277 4.917 4.640 0.000 0.000 0.217 204 D C 0.008 176.466 176.300 0.264 0.000 1.050 204 D CA -0.073 53.924 54.000 -0.005 0.000 0.856 204 D CB -0.008 40.548 40.800 -0.406 0.000 0.922 204 D HN 0.424 nan 8.370 nan 0.000 0.518 205 L N 0.020 121.425 121.223 0.302 0.000 2.334 205 L HA 0.321 4.661 4.340 0.000 0.000 0.275 205 L C 0.531 177.575 176.870 0.290 0.000 1.036 205 L CA -0.834 54.156 54.840 0.250 0.000 0.807 205 L CB 0.963 43.133 42.059 0.186 0.000 1.231 205 L HN -0.110 nan 8.230 nan 0.000 0.438 206 N N 0.723 119.540 118.700 0.195 0.000 2.710 206 N HA -0.275 4.465 4.740 0.000 0.000 0.249 206 N C -0.203 175.400 175.510 0.154 0.000 1.059 206 N CA 1.017 54.164 53.050 0.161 0.000 0.720 206 N CB -0.800 37.800 38.487 0.188 0.000 0.983 206 N HN 0.589 nan 8.380 nan 0.000 0.544 207 F N -0.708 119.209 119.950 -0.055 0.000 2.376 207 F HA 0.234 4.761 4.527 0.000 0.000 0.234 207 F C 1.892 177.591 175.800 -0.169 0.000 1.010 207 F CA -0.538 57.387 58.000 -0.125 0.000 1.100 207 F CB -0.381 38.629 39.000 0.016 0.000 1.360 207 F HN 0.062 nan 8.300 nan 0.000 0.649 208 L N 2.391 123.496 121.223 -0.196 0.000 2.051 208 L HA -0.138 4.202 4.340 0.000 0.000 0.214 208 L C -1.304 175.418 176.870 -0.246 0.000 1.076 208 L CA 2.304 56.946 54.840 -0.330 0.000 0.758 208 L CB -1.821 40.075 42.059 -0.272 0.000 0.890 208 L HN 0.037 nan 8.230 nan 0.000 0.433 209 P HA -0.147 nan 4.420 nan 0.000 0.218 209 P C 1.962 179.175 177.300 -0.145 0.000 1.146 209 P CA 1.169 64.184 63.100 -0.141 0.000 0.813 209 P CB -0.077 31.574 31.700 -0.082 0.000 0.778 210 V N -0.059 119.740 119.914 -0.192 0.000 2.568 210 V HA -0.252 3.868 4.120 0.000 0.000 0.253 210 V C 2.309 178.273 176.094 -0.217 0.000 1.072 210 V CA 2.033 64.187 62.300 -0.243 0.000 1.084 210 V CB -1.672 30.003 31.823 -0.245 0.000 0.676 210 V HN 0.148 nan 8.190 nan 0.000 0.469 211 A N -0.662 122.049 122.820 -0.181 0.000 2.119 211 A HA 0.019 4.339 4.320 0.000 0.000 0.217 211 A C 2.083 179.661 177.584 -0.009 0.000 1.153 211 A CA 1.059 53.029 52.037 -0.112 0.000 0.692 211 A CB -0.327 18.604 19.000 -0.115 0.000 0.799 211 A HN 0.545 nan 8.150 nan 0.000 0.458 212 L N -1.194 120.011 121.223 -0.029 0.000 2.446 212 L HA -0.074 4.266 4.340 0.000 0.000 0.219 212 L C 2.511 179.392 176.870 0.019 0.000 1.116 212 L CA 0.311 55.183 54.840 0.054 0.000 0.844 212 L CB -0.321 41.749 42.059 0.019 0.000 0.970 212 L HN 0.444 nan 8.230 nan 0.000 0.457 213 Q N 0.509 120.236 119.800 -0.121 0.000 2.077 213 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 213 Q C -0.548 175.326 176.000 -0.210 0.000 0.989 213 Q CA 1.716 57.394 55.803 -0.210 0.000 0.853 213 Q CB -1.108 27.437 28.738 -0.322 0.000 0.907 213 Q HN 0.415 nan 8.270 nan 0.000 0.418 214 P HA -0.138 nan 4.420 nan 0.000 0.221 214 P C 0.009 176.982 177.300 -0.546 0.000 1.145 214 P CA 1.314 64.154 63.100 -0.433 0.000 0.795 214 P CB 0.021 31.381 31.700 -0.567 0.000 0.775 215 H N -2.541 116.487 119.070 -0.071 0.000 2.551 215 H HA 0.383 4.939 4.556 0.000 0.000 0.271 215 H C 1.461 176.761 175.328 -0.046 0.000 0.984 215 H CA 0.446 56.463 56.048 -0.052 0.000 1.164 215 H CB -0.505 29.227 29.762 -0.051 0.000 1.437 215 H HN 0.004 nan 8.280 nan 0.000 0.550 216 G N 1.114 109.900 108.800 -0.023 0.000 2.225 216 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 216 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 216 G C 0.003 174.910 174.900 0.012 0.000 1.024 216 G CA 0.474 45.563 45.100 -0.019 0.000 0.784 216 G HN 0.410 nan 8.290 nan 0.000 0.507 217 I N 0.463 121.047 120.570 0.024 0.000 2.441 217 I HA 0.583 4.753 4.170 0.000 0.000 0.295 217 I C 0.957 177.087 176.117 0.023 0.000 0.994 217 I CA -0.648 60.667 61.300 0.025 0.000 1.144 217 I CB 1.986 40.005 38.000 0.032 0.000 1.314 217 I HN 0.114 nan 8.210 nan 0.000 0.445 218 G N 3.619 112.425 108.800 0.009 0.000 2.389 218 G HA2 0.314 4.274 3.960 0.000 0.000 0.317 218 G HA3 0.314 4.274 3.960 0.000 0.000 0.317 218 G C 0.276 175.183 174.900 0.013 0.000 1.137 218 G CA -0.472 44.627 45.100 -0.002 0.000 0.870 218 G HN 0.718 nan 8.290 nan 0.000 0.496 219 F N 0.460 120.394 119.950 -0.027 0.000 2.641 219 F HA 0.197 4.724 4.527 0.000 0.000 0.298 219 F C 1.282 177.076 175.800 -0.009 0.000 1.146 219 F CA 0.381 58.369 58.000 -0.020 0.000 1.464 219 F CB -0.065 38.922 39.000 -0.022 0.000 1.101 219 F HN 0.207 nan 8.300 nan 0.000 0.585 220 L N 0.380 121.282 121.223 -0.535 0.000 2.700 220 L HA 0.246 4.586 4.340 0.000 0.000 0.234 220 L C 0.467 177.230 176.870 -0.177 0.000 1.156 220 L CA -0.080 54.522 54.840 -0.397 0.000 0.946 220 L CB -0.363 41.366 42.059 -0.550 0.000 1.216 220 L HN 0.106 nan 8.230 nan 0.000 0.493 221 E N 2.187 122.321 120.200 -0.111 0.000 2.373 221 E HA 0.148 4.498 4.350 0.000 0.000 0.263 221 E C -2.082 174.506 176.600 -0.020 0.000 1.073 221 E CA -1.897 54.470 56.400 -0.054 0.000 0.894 221 E CB 0.580 30.262 29.700 -0.030 0.000 1.008 221 E HN -0.047 nan 8.360 nan 0.000 0.420 222 P HA -0.035 nan 4.420 nan 0.000 0.267 222 P C 0.495 177.814 177.300 0.032 0.000 1.205 222 P CA 0.494 63.599 63.100 0.009 0.000 0.765 222 P CB 0.759 32.460 31.700 0.003 0.000 0.828 223 G N 2.975 111.810 108.800 0.059 0.000 2.179 223 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 223 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 223 G C 0.148 175.122 174.900 0.124 0.000 0.977 223 G CA -0.334 44.832 45.100 0.109 0.000 0.641 223 G HN 0.508 nan 8.290 nan 0.000 0.533 224 I N 1.295 121.911 120.570 0.077 0.000 2.325 224 I HA 0.408 4.578 4.170 0.000 0.000 0.291 224 I C 0.428 176.602 176.117 0.094 0.000 1.019 224 I CA -0.314 61.017 61.300 0.052 0.000 1.302 224 I CB 1.314 39.337 38.000 0.039 0.000 1.401 224 I HN 0.359 nan 8.210 nan 0.000 0.485 225 Q N 8.255 128.095 119.800 0.067 0.000 2.309 225 Q HA 0.637 4.977 4.340 0.000 0.000 0.270 225 Q C -1.398 174.627 176.000 0.042 0.000 1.023 225 Q CA -0.598 55.266 55.803 0.101 0.000 0.758 225 Q CB 2.247 31.109 28.738 0.205 0.000 1.247 225 Q HN 0.745 nan 8.270 nan 0.000 0.455 226 I N 0.305 120.904 120.570 0.048 0.000 2.569 226 I HA 0.994 5.164 4.170 0.000 0.000 0.296 226 I C -1.386 174.715 176.117 -0.027 0.000 1.028 226 I CA -0.939 60.355 61.300 -0.011 0.000 1.082 226 I CB 2.317 40.289 38.000 -0.046 0.000 1.264 226 I HN 0.613 nan 8.210 nan 0.000 0.429 227 A N 3.352 126.142 122.820 -0.050 0.000 2.488 227 A HA 0.623 4.943 4.320 0.000 0.000 0.295 227 A C -0.380 177.142 177.584 -0.103 0.000 1.045 227 A CA -0.539 51.456 52.037 -0.070 0.000 0.703 227 A CB 1.396 20.389 19.000 -0.012 0.000 1.271 227 A HN 0.739 nan 8.150 nan 0.000 0.400 228 T N 2.952 117.376 114.554 -0.216 0.000 2.902 228 T HA 0.264 4.614 4.350 0.000 0.000 0.301 228 T C 1.311 175.963 174.700 -0.079 0.000 1.012 228 T CA 0.534 62.484 62.100 -0.249 0.000 1.151 228 T CB 0.144 68.654 68.868 -0.596 0.000 0.946 228 T HN 0.443 nan 8.240 nan 0.000 0.542 229 I N 1.302 121.916 120.570 0.074 0.000 2.685 229 I HA 0.142 4.312 4.170 0.000 0.000 0.251 229 I C 0.703 177.023 176.117 0.338 0.000 1.102 229 I CA 0.297 61.739 61.300 0.238 0.000 1.442 229 I CB 0.330 38.455 38.000 0.209 0.000 1.194 229 I HN 0.651 nan 8.210 nan 0.000 0.448 230 D N -0.544 119.959 120.400 0.172 0.000 2.732 230 D HA 0.301 4.941 4.640 0.000 0.000 0.229 230 D C -1.118 175.319 176.300 0.228 0.000 1.152 230 D CA -0.362 53.658 54.000 0.033 0.000 0.854 230 D CB 1.947 42.432 40.800 -0.523 0.000 1.590 230 D HN -0.002 nan 8.370 nan 0.000 0.468 231 H N -0.455 118.743 119.070 0.214 0.000 2.782 231 H HA 0.602 5.159 4.556 0.000 0.000 0.347 231 H C -1.537 173.919 175.328 0.213 0.000 1.038 231 H CA -0.189 56.035 56.048 0.294 0.000 1.255 231 H CB 1.677 31.741 29.762 0.503 0.000 1.623 231 H HN 0.298 nan 8.280 nan 0.000 0.525 232 S N 4.750 120.211 115.700 -0.398 0.000 2.570 232 S HA 0.652 5.122 4.470 0.000 0.000 0.286 232 S C -1.099 172.821 174.600 -1.133 0.000 1.099 232 S CA -0.860 56.914 58.200 -0.710 0.000 0.913 232 S CB 1.719 64.656 63.200 -0.437 0.000 1.085 232 S HN 0.711 nan 8.310 nan 0.000 0.480 233 M N 2.118 120.653 119.600 -1.774 0.000 2.413 233 M HA 0.468 4.948 4.480 0.000 0.000 0.287 233 M C -2.380 173.168 176.300 -1.252 0.000 1.186 233 M CA -0.321 54.202 55.300 -1.295 0.000 0.927 233 M CB 1.581 33.444 32.600 -1.227 0.000 1.715 233 M HN 0.727 nan 8.290 nan 0.000 0.478 234 W N 4.304 125.273 121.300 -0.551 0.000 2.619 234 W HA 0.394 5.054 4.660 0.000 0.000 0.327 234 W C -1.774 174.355 176.519 -0.650 0.000 1.027 234 W CA -0.553 56.550 57.345 -0.403 0.000 1.233 234 W CB 1.351 30.650 29.460 -0.269 0.000 1.370 234 W HN 0.509 nan 8.180 nan 0.000 0.453 235 F N 3.588 123.439 119.950 -0.164 0.000 2.368 235 F HA 0.192 4.719 4.527 0.000 0.000 0.362 235 F C 1.688 177.468 175.800 -0.034 0.000 1.137 235 F CA -0.228 57.704 58.000 -0.113 0.000 1.161 235 F CB 0.261 39.275 39.000 0.023 0.000 1.265 235 F HN 0.306 nan 8.300 nan 0.000 0.530 236 H N 2.406 121.611 119.070 0.225 0.000 2.372 236 H HA 0.197 4.753 4.556 0.000 0.000 0.301 236 H C 0.629 176.056 175.328 0.165 0.000 1.065 236 H CA 0.913 57.060 56.048 0.167 0.000 1.364 236 H CB 0.282 30.086 29.762 0.070 0.000 1.406 236 H HN 0.399 nan 8.280 nan 0.000 0.521 237 R N -0.002 120.681 120.500 0.306 0.000 2.799 237 R HA 0.326 4.666 4.340 0.000 0.000 0.270 237 R C -2.605 173.882 176.300 0.312 0.000 1.010 237 R CA -1.871 54.379 56.100 0.249 0.000 0.916 237 R CB 1.935 32.355 30.300 0.201 0.000 1.228 237 R HN 0.032 nan 8.270 nan 0.000 0.469 238 P HA 0.168 nan 4.420 nan 0.000 0.272 238 P C -1.086 176.345 177.300 0.220 0.000 1.230 238 P CA 0.129 63.299 63.100 0.116 0.000 0.788 238 P CB 0.463 32.159 31.700 -0.008 0.000 0.949 239 F N -2.043 117.905 119.950 -0.004 0.000 2.741 239 F HA 0.564 5.091 4.527 -0.000 0.000 0.313 239 F C -1.407 174.359 175.800 -0.057 0.000 1.153 239 F CA -1.191 56.814 58.000 0.008 0.000 0.931 239 F CB 1.139 40.167 39.000 0.047 0.000 1.335 239 F HN 0.105 nan 8.300 nan 0.000 0.460 240 N N 1.897 120.678 118.700 0.135 0.000 2.573 240 N HA 0.316 5.056 4.740 0.000 0.000 0.262 240 N C -0.365 175.355 175.510 0.351 0.000 1.029 240 N CA -0.537 52.553 53.050 0.068 0.000 0.882 240 N CB 1.534 40.027 38.487 0.009 0.000 1.204 240 N HN 0.938 nan 8.380 nan 0.000 0.519 241 L N 2.358 123.924 121.223 0.572 0.000 2.633 241 L HA 0.048 4.388 4.340 0.000 0.000 0.235 241 L C 1.222 178.137 176.870 0.076 0.000 1.163 241 L CA 0.325 55.339 54.840 0.289 0.000 0.859 241 L CB -0.056 42.107 42.059 0.175 0.000 0.973 241 L HN 0.485 nan 8.230 nan 0.000 0.451 242 N N -0.213 118.543 118.700 0.093 0.000 2.446 242 N HA -0.009 4.731 4.740 0.000 0.000 0.179 242 N C 0.231 175.684 175.510 -0.095 0.000 1.054 242 N CA 0.534 53.569 53.050 -0.024 0.000 0.905 242 N CB 0.369 38.867 38.487 0.017 0.000 0.973 242 N HN 0.512 nan 8.380 nan 0.000 0.448 243 E N -0.854 119.337 120.200 -0.015 0.000 2.243 243 E HA 0.216 4.566 4.350 0.000 0.000 0.260 243 E C -0.681 175.935 176.600 0.026 0.000 0.985 243 E CA -0.849 55.531 56.400 -0.032 0.000 0.858 243 E CB 1.004 30.758 29.700 0.091 0.000 1.210 243 E HN 0.032 nan 8.360 nan 0.000 0.411 244 W N 1.273 122.676 121.300 0.171 0.000 2.181 244 W HA 0.242 4.902 4.660 -0.000 0.000 0.335 244 W C -0.231 176.535 176.519 0.413 0.000 1.310 244 W CA -0.190 57.316 57.345 0.270 0.000 1.226 244 W CB 0.366 29.920 29.460 0.157 0.000 1.155 244 W HN 0.110 nan 8.180 nan 0.000 0.565 245 L N 4.268 125.978 121.223 0.812 0.000 2.410 245 L HA 0.403 4.743 4.340 0.000 0.000 0.270 245 L C -0.834 176.369 176.870 0.554 0.000 0.983 245 L CA -1.364 53.844 54.840 0.613 0.000 0.822 245 L CB 1.576 43.864 42.059 0.382 0.000 1.285 245 L HN 0.216 nan 8.230 nan 0.000 0.409 246 L N 3.368 124.702 121.223 0.187 0.000 2.276 246 L HA 0.364 4.704 4.340 0.000 0.000 0.286 246 L C -1.112 175.734 176.870 -0.041 0.000 1.061 246 L CA 0.078 54.668 54.840 -0.416 0.000 0.807 246 L CB 0.670 42.161 42.059 -0.948 0.000 1.177 246 L HN 0.381 nan 8.230 nan 0.000 0.429 247 Y N 4.454 124.576 120.300 -0.297 0.000 2.491 247 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 247 Y C -0.157 175.524 175.900 -0.365 0.000 0.969 247 Y CA -0.847 56.929 58.100 -0.540 0.000 1.241 247 Y CB 1.019 39.140 38.460 -0.565 0.000 1.105 247 Y HN 0.687 nan 8.280 nan 0.000 0.503 248 S N 5.940 121.509 115.700 -0.219 0.000 2.410 248 S HA 0.706 5.176 4.470 0.000 0.000 0.304 248 S C -1.087 173.330 174.600 -0.305 0.000 1.095 248 S CA -0.421 57.660 58.200 -0.197 0.000 1.089 248 S CB -0.196 62.992 63.200 -0.020 0.000 0.968 248 S HN 0.385 nan 8.310 nan 0.000 0.480 249 V N 5.543 125.269 119.914 -0.314 0.000 2.715 249 V HA 0.681 4.801 4.120 0.000 0.000 0.310 249 V C -0.267 175.734 176.094 -0.154 0.000 1.054 249 V CA -0.803 61.331 62.300 -0.276 0.000 0.928 249 V CB 1.832 33.454 31.823 -0.335 0.000 1.007 249 V HN 0.938 nan 8.190 nan 0.000 0.437 250 E N 1.360 121.460 120.200 -0.167 0.000 2.383 250 E HA 0.644 4.994 4.350 0.000 0.000 0.275 250 E C -1.280 175.144 176.600 -0.294 0.000 0.918 250 E CA -0.745 55.501 56.400 -0.257 0.000 0.764 250 E CB 2.218 31.827 29.700 -0.151 0.000 1.252 250 E HN 0.456 nan 8.360 nan 0.000 0.449 251 S N 1.340 116.838 115.700 -0.337 0.000 2.601 251 S HA 0.168 4.638 4.470 0.000 0.000 0.312 251 S C 0.551 175.055 174.600 -0.159 0.000 1.107 251 S CA -0.077 57.976 58.200 -0.244 0.000 1.129 251 S CB 0.500 63.570 63.200 -0.216 0.000 0.982 251 S HN 0.604 nan 8.310 nan 0.000 0.469 252 T N 0.841 115.367 114.554 -0.048 0.000 3.118 252 T HA 0.251 4.601 4.350 0.000 0.000 0.260 252 T C 0.660 175.401 174.700 0.067 0.000 1.139 252 T CA 0.240 62.357 62.100 0.029 0.000 1.085 252 T CB -0.066 68.867 68.868 0.109 0.000 0.934 252 T HN 0.475 nan 8.240 nan 0.000 0.518 253 S N -0.707 115.056 115.700 0.104 0.000 2.565 253 S HA 0.642 5.112 4.470 0.000 0.000 0.274 253 S C -2.106 172.537 174.600 0.072 0.000 1.144 253 S CA -0.277 57.965 58.200 0.071 0.000 0.849 253 S CB 1.209 64.427 63.200 0.031 0.000 1.103 253 S HN 0.938 nan 8.310 nan 0.000 0.455 254 A N 1.924 124.767 122.820 0.038 0.000 2.488 254 A HA 0.913 5.233 4.320 0.000 0.000 0.295 254 A C -0.609 176.968 177.584 -0.011 0.000 1.045 254 A CA 0.004 52.050 52.037 0.017 0.000 0.703 254 A CB 1.227 20.249 19.000 0.037 0.000 1.271 254 A HN 2.028 nan 8.150 nan 0.000 0.400 255 S N 0.135 115.814 115.700 -0.035 0.000 2.633 255 S HA 0.605 5.075 4.470 0.000 0.000 0.271 255 S C 0.043 174.615 174.600 -0.047 0.000 1.112 255 S CA 0.085 58.260 58.200 -0.042 0.000 0.828 255 S CB 0.430 63.607 63.200 -0.038 0.000 1.086 255 S HN 2.094 nan 8.310 nan 0.000 0.461 256 S N 0.332 116.005 115.700 -0.045 0.000 3.549 256 S HA -0.011 4.459 4.470 0.000 0.000 0.366 256 S C 1.088 175.662 174.600 -0.043 0.000 1.012 256 S CA 1.097 59.274 58.200 -0.040 0.000 1.141 256 S CB -2.100 61.082 63.200 -0.032 0.000 0.910 256 S HN 2.509 nan 8.310 nan 0.000 0.471 257 A N -1.257 121.525 122.820 -0.062 0.000 2.887 257 A HA -0.253 4.067 4.320 0.000 0.000 0.257 257 A C 0.413 177.963 177.584 -0.056 0.000 1.372 257 A CA 1.797 53.791 52.037 -0.071 0.000 0.879 257 A CB -1.234 17.731 19.000 -0.058 0.000 1.082 257 A HN 0.716 nan 8.150 nan 0.000 0.703 258 R N -1.221 119.250 120.500 -0.048 0.000 2.807 258 R HA 0.617 4.957 4.340 0.000 0.000 0.276 258 R C 0.230 176.514 176.300 -0.027 0.000 0.979 258 R CA -0.100 55.984 56.100 -0.027 0.000 0.928 258 R CB 2.081 32.379 30.300 -0.004 0.000 1.191 258 R HN 0.731 nan 8.270 nan 0.000 0.471 259 G N 1.183 109.973 108.800 -0.017 0.000 2.566 259 G HA2 0.565 4.525 3.960 0.000 0.000 0.311 259 G HA3 0.565 4.525 3.960 0.000 0.000 0.311 259 G C -1.812 173.109 174.900 0.035 0.000 1.322 259 G CA -0.315 44.775 45.100 -0.017 0.000 0.969 259 G HN 0.371 nan 8.290 nan 0.000 0.490 260 F N 3.638 123.502 119.950 -0.144 0.000 2.467 260 F HA 0.686 5.213 4.527 0.000 0.000 0.336 260 F C -0.144 175.521 175.800 -0.224 0.000 1.123 260 F CA -1.011 56.890 58.000 -0.164 0.000 0.964 260 F CB 2.098 41.032 39.000 -0.109 0.000 1.136 260 F HN 0.514 nan 8.300 nan 0.000 0.447 261 V N 3.827 123.201 119.914 -0.899 0.000 2.962 261 V HA 0.752 4.872 4.120 0.000 0.000 0.313 261 V C -1.088 174.476 176.094 -0.883 0.000 1.099 261 V CA -1.021 60.760 62.300 -0.866 0.000 0.971 261 V CB 2.176 33.411 31.823 -0.980 0.000 1.028 261 V HN 0.808 nan 8.190 nan 0.000 0.430 262 R N 1.718 121.958 120.500 -0.432 0.000 2.628 262 R HA 0.807 5.147 4.340 0.000 0.000 0.288 262 R C -0.240 176.108 176.300 0.081 0.000 0.980 262 R CA -0.365 55.655 56.100 -0.133 0.000 0.891 262 R CB 2.483 32.681 30.300 -0.170 0.000 1.188 262 R HN 1.173 nan 8.270 nan 0.000 0.450 263 G N 1.165 110.056 108.800 0.151 0.000 2.605 263 G HA2 0.608 4.568 3.960 0.000 0.000 0.296 263 G HA3 0.608 4.568 3.960 0.000 0.000 0.296 263 G C -1.251 173.600 174.900 -0.083 0.000 1.304 263 G CA -0.500 44.527 45.100 -0.122 0.000 0.941 263 G HN 0.475 nan 8.290 nan 0.000 0.475 264 E N -0.496 119.618 120.200 -0.144 0.000 2.321 264 E HA 0.373 4.723 4.350 0.000 0.000 0.278 264 E C -1.717 174.761 176.600 -0.204 0.000 0.902 264 E CA -0.504 55.816 56.400 -0.134 0.000 0.758 264 E CB 2.751 32.390 29.700 -0.101 0.000 1.213 264 E HN 0.315 nan 8.360 nan 0.000 0.426 265 F N 1.845 121.676 119.950 -0.199 0.000 2.436 265 F HA 0.456 4.983 4.527 -0.000 0.000 0.340 265 F C -0.558 175.054 175.800 -0.314 0.000 1.113 265 F CA -0.430 57.464 58.000 -0.177 0.000 1.022 265 F CB 0.907 39.723 39.000 -0.308 0.000 1.128 265 F HN 0.378 nan 8.300 nan 0.000 0.466 266 Y N 0.176 120.586 120.300 0.184 0.000 2.499 266 Y HA 0.425 4.975 4.550 0.000 0.000 0.347 266 Y C 0.411 176.446 175.900 0.226 0.000 0.987 266 Y CA -1.215 56.979 58.100 0.156 0.000 1.044 266 Y CB 2.030 40.542 38.460 0.087 0.000 1.245 266 Y HN 0.591 nan 8.280 nan 0.000 0.461 267 T N -2.134 112.662 114.554 0.402 0.000 2.849 267 T HA 0.091 4.441 4.350 0.000 0.000 0.284 267 T C 0.971 175.939 174.700 0.446 0.000 1.004 267 T CA -0.558 61.776 62.100 0.390 0.000 1.021 267 T CB 1.298 70.344 68.868 0.298 0.000 1.013 267 T HN 0.852 nan 8.240 nan 0.000 0.527 268 Q N -0.123 119.960 119.800 0.472 0.000 2.181 268 Q HA -0.170 4.170 4.340 0.000 0.000 0.205 268 Q C 1.085 177.255 176.000 0.285 0.000 0.980 268 Q CA 1.630 57.696 55.803 0.438 0.000 0.862 268 Q CB -0.154 28.724 28.738 0.235 0.000 0.905 268 Q HN 0.698 nan 8.270 nan 0.000 0.429 269 D N -1.321 119.217 120.400 0.231 0.000 2.363 269 D HA 0.039 4.679 4.640 0.000 0.000 0.226 269 D C 0.795 177.196 176.300 0.169 0.000 1.020 269 D CA 1.016 55.117 54.000 0.169 0.000 0.892 269 D CB 0.391 41.276 40.800 0.142 0.000 0.900 269 D HN 0.524 nan 8.370 nan 0.000 0.531 270 G N 0.027 108.957 108.800 0.216 0.000 2.157 270 G HA2 -0.266 3.694 3.960 0.000 0.000 0.239 270 G HA3 -0.266 3.694 3.960 0.000 0.000 0.239 270 G C 0.360 175.438 174.900 0.296 0.000 0.982 270 G CA 0.043 45.263 45.100 0.199 0.000 0.650 270 G HN 0.261 nan 8.290 nan 0.000 0.527 271 V N 1.721 121.809 119.914 0.291 0.000 2.488 271 V HA 0.474 4.594 4.120 0.000 0.000 0.277 271 V C 0.888 177.145 176.094 0.272 0.000 1.046 271 V CA -0.468 61.985 62.300 0.256 0.000 0.986 271 V CB 1.453 33.393 31.823 0.196 0.000 0.989 271 V HN 0.457 nan 8.190 nan 0.000 0.475 272 L N 6.648 127.983 121.223 0.186 0.000 2.385 272 L HA 0.215 4.555 4.340 0.000 0.000 0.281 272 L C 0.770 177.644 176.870 0.008 0.000 1.106 272 L CA 0.844 55.616 54.840 -0.113 0.000 0.856 272 L CB 1.009 42.990 42.059 -0.131 0.000 1.186 272 L HN 0.473 nan 8.230 nan 0.000 0.453 273 V N 4.847 124.751 119.914 -0.017 0.000 2.949 273 V HA 0.494 4.614 4.120 0.000 0.000 0.245 273 V C 0.813 176.909 176.094 0.005 0.000 1.086 273 V CA 0.904 63.234 62.300 0.050 0.000 1.097 273 V CB -0.177 31.618 31.823 -0.046 0.000 0.762 273 V HN 0.934 nan 8.190 nan 0.000 0.470 274 A N -1.257 121.545 122.820 -0.030 0.000 2.608 274 A HA 0.741 5.061 4.320 0.000 0.000 0.292 274 A C -0.894 176.665 177.584 -0.042 0.000 1.066 274 A CA -0.333 51.571 52.037 -0.222 0.000 0.676 274 A CB 1.535 20.247 19.000 -0.481 0.000 1.277 274 A HN 0.037 nan 8.150 nan 0.000 0.413 275 S N 0.070 115.719 115.700 -0.084 0.000 2.542 275 S HA 0.904 5.374 4.470 0.000 0.000 0.293 275 S C -0.288 174.390 174.600 0.130 0.000 1.089 275 S CA -0.011 58.251 58.200 0.104 0.000 0.961 275 S CB 1.886 65.225 63.200 0.233 0.000 1.062 275 S HN 1.473 nan 8.310 nan 0.000 0.483 276 T N -1.250 113.378 114.554 0.123 0.000 2.896 276 T HA 0.852 5.202 4.350 0.000 0.000 0.297 276 T C -1.138 173.746 174.700 0.307 0.000 1.108 276 T CA -0.737 61.429 62.100 0.111 0.000 1.004 276 T CB 1.309 70.109 68.868 -0.112 0.000 1.159 276 T HN 0.380 nan 8.240 nan 0.000 0.499 277 V N 1.411 121.499 119.914 0.290 0.000 2.851 277 V HA 0.729 4.849 4.120 0.000 0.000 0.307 277 V C -0.997 175.144 176.094 0.079 0.000 1.129 277 V CA -0.720 61.669 62.300 0.148 0.000 0.932 277 V CB 1.857 33.781 31.823 0.168 0.000 1.024 277 V HN 1.169 nan 8.190 nan 0.000 0.426 278 Q N 2.529 122.209 119.800 -0.201 0.000 2.353 278 Q HA 0.625 4.965 4.340 0.000 0.000 0.275 278 Q C -1.634 174.250 176.000 -0.193 0.000 1.029 278 Q CA -0.580 55.159 55.803 -0.106 0.000 0.848 278 Q CB 2.996 31.728 28.738 -0.010 0.000 1.390 278 Q HN 0.858 nan 8.270 nan 0.000 0.401 279 E N 1.455 121.669 120.200 0.022 0.000 2.266 279 E HA 0.794 5.144 4.350 0.000 0.000 0.268 279 E C -1.313 175.301 176.600 0.025 0.000 0.879 279 E CA -0.822 55.636 56.400 0.095 0.000 0.762 279 E CB 1.909 31.748 29.700 0.231 0.000 1.199 279 E HN 0.752 nan 8.360 nan 0.000 0.422 280 G N 1.189 109.984 108.800 -0.009 0.000 2.695 280 G HA2 0.428 4.388 3.960 0.000 0.000 0.290 280 G HA3 0.428 4.388 3.960 0.000 0.000 0.290 280 G C -1.138 173.751 174.900 -0.019 0.000 1.410 280 G CA -0.615 44.469 45.100 -0.026 0.000 0.844 280 G HN 0.427 nan 8.290 nan 0.000 0.478 281 V N 1.196 121.102 119.914 -0.012 0.000 2.686 281 V HA 0.442 4.562 4.120 0.000 0.000 0.295 281 V C 0.343 176.413 176.094 -0.040 0.000 1.055 281 V CA 0.309 62.602 62.300 -0.013 0.000 1.050 281 V CB 1.081 32.911 31.823 0.011 0.000 0.984 281 V HN 0.623 nan 8.190 nan 0.000 0.482 282 M N 6.417 125.981 119.600 -0.060 0.000 2.090 282 M HA 0.518 4.998 4.480 0.000 0.000 0.277 282 M C -0.751 175.475 176.300 -0.123 0.000 0.935 282 M CA -0.310 54.938 55.300 -0.085 0.000 0.966 282 M CB 1.964 34.503 32.600 -0.102 0.000 1.635 282 M HN 0.576 nan 8.290 nan 0.000 0.446 283 R N 1.619 122.028 120.500 -0.152 0.000 2.744 283 R HA 0.490 4.830 4.340 0.000 0.000 0.279 283 R C -0.870 175.239 176.300 -0.317 0.000 0.977 283 R CA -0.736 55.198 56.100 -0.276 0.000 0.906 283 R CB 2.702 32.746 30.300 -0.427 0.000 1.197 283 R HN 0.630 nan 8.270 nan 0.000 0.463 284 N N 1.176 119.696 118.700 -0.301 0.000 2.479 284 N HA 0.138 4.878 4.740 0.000 0.000 0.261 284 N C -0.722 174.656 175.510 -0.221 0.000 0.979 284 N CA -0.475 52.458 53.050 -0.194 0.000 0.930 284 N CB 0.659 39.082 38.487 -0.107 0.000 1.172 284 N HN 0.585 nan 8.380 nan 0.000 0.499 285 H N 3.629 122.695 119.070 -0.006 0.000 2.983 285 H HA 0.267 4.823 4.556 0.000 0.000 0.222 285 H C -0.194 175.132 175.328 -0.003 0.000 1.828 285 H CA 0.113 56.159 56.048 -0.003 0.000 1.309 285 H CB -0.722 29.040 29.762 0.001 0.000 1.644 285 H HN 0.629 nan 8.280 nan 0.000 0.561 286 N N 0.000 118.737 118.700 0.062 0.000 1.763 286 N HA 0.000 4.740 4.740 0.000 0.000 0.220 286 N CA 0.000 53.075 53.050 0.041 0.000 0.885 286 N CB 0.000 38.516 38.487 0.049 0.000 1.341 286 N HN 0.000 nan 8.380 nan 0.000 0.667