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 2g9d_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSLFRQSFLF DSLDLDHPXV AQTVRTEQGV TLKLHQRGVL EVIPAQTDAA DATA SEQUENCE TKNXVISCGI HGDETAPXEL LDKWIDDIVS GFQPVAERCL FIXAHPQATV DATA SEQUENCE RHVRFIEQNL NRLFDDKPHT PSTELAIADN LKVLLRQFFA NTDEHSRWHL DATA SEQUENCE DLHCAIRGSK HYSFAVSPKA RHPVRSRSLX QFIEQAHIEA VXLSNAPSST DATA SEQUENCE FSWYSAEHYA AQALTLELGQ VARLGENLLD RLLAFDLAXR DLISRHKPEH DATA SEQUENCE LPRKSVXYRV SRTIVRLHDD FDFRFSDDVE NFTAFXHGEV FGHDGDKPLX DATA SEQUENCE AKNEGEAIVF PNRKVAIGQR AALXVCKVNT RYEDDQLVYD 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.616 176.600 0.027 0.000 0.988 3 K CA 0.000 56.300 56.287 0.022 0.000 0.838 3 K CB 0.000 32.503 32.500 0.006 0.000 1.064 4 S N 0.856 116.557 115.700 0.002 0.000 2.561 4 S HA 0.188 4.658 4.470 0.000 0.000 0.245 4 S C 0.739 175.317 174.600 -0.036 0.000 1.001 4 S CA -0.335 57.866 58.200 0.001 0.000 1.002 4 S CB -0.177 63.021 63.200 -0.002 0.000 0.805 4 S HN 0.518 nan 8.310 nan 0.000 0.458 5 L N 0.016 121.186 121.223 -0.089 0.000 2.162 5 L HA 0.351 4.691 4.340 0.000 0.000 0.205 5 L C 0.262 176.926 176.870 -0.343 0.000 1.086 5 L CA 0.968 55.656 54.840 -0.253 0.000 0.778 5 L CB 0.016 41.844 42.059 -0.385 0.000 0.928 5 L HN 0.315 nan 8.230 nan 0.000 0.446 6 F N -0.873 119.099 119.950 0.037 0.000 2.750 6 F HA 0.389 4.916 4.527 -0.000 0.000 0.295 6 F C 1.361 177.187 175.800 0.043 0.000 1.251 6 F CA -0.565 57.470 58.000 0.057 0.000 1.043 6 F CB 0.240 39.284 39.000 0.075 0.000 1.928 6 F HN -0.377 nan 8.300 nan 0.000 0.526 7 R N -1.502 119.185 120.500 0.313 0.000 2.709 7 R HA 0.169 4.509 4.340 0.000 0.000 0.200 7 R C 0.641 176.999 176.300 0.097 0.000 0.974 7 R CA 0.275 56.465 56.100 0.150 0.000 1.416 7 R CB 0.548 30.914 30.300 0.110 0.000 1.709 7 R HN 0.609 nan 8.270 nan 0.000 0.546 8 Q N -0.919 118.942 119.800 0.101 0.000 2.329 8 Q HA 0.191 4.531 4.340 0.000 0.000 0.194 8 Q C -1.267 174.748 176.000 0.024 0.000 0.721 8 Q CA 0.627 56.454 55.803 0.039 0.000 0.890 8 Q CB 1.293 30.032 28.738 0.003 0.000 1.280 8 Q HN 0.109 nan 8.270 nan 0.000 0.431 9 S N -1.235 114.456 115.700 -0.016 0.000 2.658 9 S HA 0.134 4.605 4.470 0.000 0.000 0.312 9 S C -0.133 174.251 174.600 -0.361 0.000 1.006 9 S CA -0.462 57.643 58.200 -0.158 0.000 0.855 9 S CB -0.409 62.836 63.200 0.075 0.000 1.053 9 S HN 0.364 nan 8.310 nan 0.000 0.455 10 F N 3.488 122.805 119.950 -1.054 0.000 2.141 10 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 10 F C 1.697 177.289 175.800 -0.346 0.000 1.079 10 F CA 1.993 59.432 58.000 -0.935 0.000 1.264 10 F CB 0.049 38.571 39.000 -0.797 0.000 1.011 10 F HN 0.659 nan 8.300 nan 0.000 0.487 11 L N -0.253 120.743 121.223 -0.379 0.000 2.005 11 L HA -0.190 4.150 4.340 0.000 0.000 0.207 11 L C 2.140 178.680 176.870 -0.549 0.000 1.072 11 L CA 2.120 56.647 54.840 -0.521 0.000 0.744 11 L CB -1.298 40.455 42.059 -0.510 0.000 0.895 11 L HN 0.180 nan 8.230 nan 0.000 0.433 12 F N 0.121 119.958 119.950 -0.189 0.000 2.416 12 F HA -0.053 4.474 4.527 0.000 0.000 0.296 12 F C 2.086 177.822 175.800 -0.106 0.000 1.099 12 F CA 0.574 58.496 58.000 -0.130 0.000 1.427 12 F CB -0.367 38.574 39.000 -0.099 0.000 1.079 12 F HN 0.138 nan 8.300 nan 0.000 0.536 13 D N -0.876 119.547 120.400 0.039 0.000 2.363 13 D HA -0.031 4.609 4.640 0.000 0.000 0.220 13 D C 1.871 178.182 176.300 0.018 0.000 0.994 13 D CA 0.679 54.723 54.000 0.074 0.000 0.890 13 D CB 0.064 40.973 40.800 0.183 0.000 0.906 13 D HN 0.092 nan 8.370 nan 0.000 0.530 14 S N -0.513 115.113 115.700 -0.122 0.000 2.497 14 S HA 0.080 4.551 4.470 0.000 0.000 0.221 14 S C 1.248 175.772 174.600 -0.127 0.000 1.037 14 S CA -0.231 57.863 58.200 -0.176 0.000 0.920 14 S CB 0.723 63.666 63.200 -0.429 0.000 0.800 14 S HN 0.085 nan 8.310 nan 0.000 0.505 15 L N 2.240 123.389 121.223 -0.124 0.000 2.627 15 L HA 0.311 4.651 4.340 0.000 0.000 0.232 15 L C 0.200 177.079 176.870 0.015 0.000 1.150 15 L CA 0.591 55.387 54.840 -0.073 0.000 0.917 15 L CB -0.468 41.523 42.059 -0.112 0.000 1.104 15 L HN 0.137 nan 8.230 nan 0.000 0.445 16 D N -0.422 119.998 120.400 0.034 0.000 2.454 16 D HA 0.122 4.763 4.640 0.000 0.000 0.225 16 D C 0.974 177.319 176.300 0.074 0.000 1.081 16 D CA -0.244 53.797 54.000 0.070 0.000 0.864 16 D CB 1.318 42.170 40.800 0.087 0.000 1.040 16 D HN -0.047 nan 8.370 nan 0.000 0.517 17 L N 3.471 124.730 121.223 0.059 0.000 1.973 17 L HA -0.137 4.203 4.340 0.000 0.000 0.208 17 L C 1.888 178.796 176.870 0.063 0.000 1.073 17 L CA 1.558 56.427 54.840 0.049 0.000 0.746 17 L CB -0.692 41.386 42.059 0.032 0.000 0.891 17 L HN 0.326 nan 8.230 nan 0.000 0.433 18 D N -1.752 118.696 120.400 0.079 0.000 2.149 18 D HA -0.184 4.456 4.640 0.000 0.000 0.194 18 D C 0.668 176.991 176.300 0.039 0.000 1.001 18 D CA 1.548 55.590 54.000 0.070 0.000 0.849 18 D CB -0.447 40.426 40.800 0.122 0.000 0.939 18 D HN 0.380 nan 8.370 nan 0.000 0.449 19 H N 0.675 119.758 119.070 0.022 0.000 2.640 19 H HA 0.299 4.855 4.556 -0.001 0.000 0.297 19 H C -1.835 173.512 175.328 0.032 0.000 1.073 19 H CA -1.598 54.466 56.048 0.027 0.000 1.305 19 H CB 0.997 30.778 29.762 0.032 0.000 1.404 19 H HN 0.072 nan 8.280 nan 0.000 0.459 23 A N 1.678 124.522 122.820 0.040 0.000 2.386 23 A HA 0.740 5.061 4.320 0.000 0.000 0.246 23 A C 0.183 177.760 177.584 -0.011 0.000 1.089 23 A CA 0.609 52.662 52.037 0.027 0.000 0.790 23 A CB 0.219 19.259 19.000 0.066 0.000 1.042 23 A HN 2.033 nan 8.150 nan 0.000 0.497 24 Q N -0.110 119.660 119.800 -0.051 0.000 2.638 24 Q HA 0.288 4.628 4.340 0.000 0.000 0.227 24 Q C -0.985 174.952 176.000 -0.105 0.000 0.842 24 Q CA -0.314 55.448 55.803 -0.068 0.000 1.095 24 Q CB -0.065 28.627 28.738 -0.076 0.000 1.595 24 Q HN 0.632 nan 8.270 nan 0.000 0.511 25 T N 1.385 115.893 114.554 -0.078 0.000 2.780 25 T HA 0.525 4.875 4.350 0.000 0.000 0.294 25 T C -0.986 173.668 174.700 -0.075 0.000 0.949 25 T CA -0.280 61.768 62.100 -0.086 0.000 1.074 25 T CB 1.191 70.027 68.868 -0.053 0.000 0.910 25 T HN 0.534 nan 8.240 nan 0.000 0.501 26 V N 6.813 126.675 119.914 -0.088 0.000 2.668 26 V HA 0.552 4.672 4.120 0.000 0.000 0.304 26 V C -0.165 175.893 176.094 -0.059 0.000 1.071 26 V CA -1.125 61.133 62.300 -0.070 0.000 0.894 26 V CB 1.813 33.588 31.823 -0.079 0.000 1.008 26 V HN 1.010 nan 8.190 nan 0.000 0.425 27 R N 3.601 124.076 120.500 -0.041 0.000 2.543 27 R HA 0.443 4.783 4.340 0.000 0.000 0.277 27 R C -0.186 176.097 176.300 -0.029 0.000 1.074 27 R CA 0.188 56.268 56.100 -0.033 0.000 1.076 27 R CB 1.242 31.527 30.300 -0.024 0.000 0.993 27 R HN 0.809 nan 8.270 nan 0.000 0.459 28 T N 1.132 115.671 114.554 -0.024 0.000 2.952 28 T HA 0.113 4.463 4.350 0.000 0.000 0.286 28 T C 1.024 175.718 174.700 -0.010 0.000 1.024 28 T CA -0.698 61.392 62.100 -0.016 0.000 1.029 28 T CB 1.408 70.268 68.868 -0.013 0.000 1.094 28 T HN 0.688 nan 8.240 nan 0.000 0.515 29 E N 1.583 121.780 120.200 -0.004 0.000 2.136 29 E HA -0.216 4.134 4.350 0.000 0.000 0.202 29 E C 1.690 178.290 176.600 -0.001 0.000 1.019 29 E CA 1.813 58.213 56.400 -0.001 0.000 0.819 29 E CB 0.025 29.727 29.700 0.003 0.000 0.739 29 E HN 0.571 nan 8.360 nan 0.000 0.458 30 Q N -1.406 118.394 119.800 0.000 0.000 2.444 30 Q HA 0.117 4.458 4.340 0.000 0.000 0.206 30 Q C 1.297 177.294 176.000 -0.006 0.000 0.948 30 Q CA 0.849 56.652 55.803 0.000 0.000 0.946 30 Q CB 0.496 29.236 28.738 0.004 0.000 1.027 30 Q HN 0.438 nan 8.270 nan 0.000 0.513 31 G N -1.146 107.648 108.800 -0.009 0.000 2.195 31 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 31 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 31 G C -0.046 174.843 174.900 -0.018 0.000 0.990 31 G CA -0.062 45.031 45.100 -0.013 0.000 0.639 31 G HN 0.182 nan 8.290 nan 0.000 0.514 32 V N 2.506 122.408 119.914 -0.019 0.000 2.425 32 V HA 0.440 4.560 4.120 0.000 0.000 0.276 32 V C 1.183 177.259 176.094 -0.029 0.000 1.017 32 V CA 0.965 63.251 62.300 -0.024 0.000 1.062 32 V CB 0.876 32.684 31.823 -0.025 0.000 0.997 32 V HN 0.598 nan 8.190 nan 0.000 0.476 33 T N 7.173 121.709 114.554 -0.030 0.000 2.749 33 T HA 0.437 4.787 4.350 0.000 0.000 0.295 33 T C -0.305 174.366 174.700 -0.048 0.000 0.936 33 T CA -0.487 61.590 62.100 -0.038 0.000 1.060 33 T CB -0.084 68.765 68.868 -0.032 0.000 0.904 33 T HN 0.491 nan 8.240 nan 0.000 0.500 34 L N 6.022 127.202 121.223 -0.071 0.000 2.360 34 L HA 0.392 4.732 4.340 0.000 0.000 0.265 34 L C 0.577 177.359 176.870 -0.147 0.000 1.066 34 L CA -0.660 54.118 54.840 -0.103 0.000 0.929 34 L CB 0.441 42.425 42.059 -0.125 0.000 1.306 34 L HN 0.553 nan 8.230 nan 0.000 0.434 35 K N 3.097 123.400 120.400 -0.161 0.000 2.262 35 K HA 0.247 4.567 4.320 0.000 0.000 0.288 35 K C -0.444 175.865 176.600 -0.485 0.000 1.090 35 K CA -0.557 55.576 56.287 -0.257 0.000 0.918 35 K CB 1.015 33.400 32.500 -0.192 0.000 1.139 35 K HN 0.270 nan 8.250 nan 0.000 0.462 36 L N 4.059 125.082 121.223 -0.333 0.000 2.367 36 L HA 0.044 4.384 4.340 0.000 0.000 0.275 36 L C 1.088 177.817 176.870 -0.235 0.000 1.129 36 L CA 0.517 55.199 54.840 -0.263 0.000 0.839 36 L CB 0.311 42.263 42.059 -0.178 0.000 1.133 36 L HN 0.623 nan 8.230 nan 0.000 0.453 37 H N 2.794 121.913 119.070 0.082 0.000 2.348 37 H HA 0.231 4.787 4.556 0.000 0.000 0.306 37 H C -0.244 175.132 175.328 0.079 0.000 1.034 37 H CA 0.520 56.614 56.048 0.076 0.000 1.395 37 H CB 0.375 30.190 29.762 0.089 0.000 1.495 37 H HN 0.683 nan 8.280 nan 0.000 0.616 38 Q N 0.167 120.115 119.800 0.247 0.000 2.626 38 Q HA 0.341 4.681 4.340 0.000 0.000 0.300 38 Q C -0.604 175.492 176.000 0.161 0.000 0.988 38 Q CA -1.046 54.856 55.803 0.164 0.000 0.761 38 Q CB 2.152 30.971 28.738 0.135 0.000 1.494 38 Q HN -0.011 nan 8.270 nan 0.000 0.439 39 R N -0.098 120.470 120.500 0.113 0.000 2.614 39 R HA 0.073 4.414 4.340 0.000 0.000 0.335 39 R C 0.735 177.077 176.300 0.069 0.000 0.859 39 R CA 2.173 58.321 56.100 0.081 0.000 1.123 39 R CB -0.922 29.408 30.300 0.049 0.000 0.887 39 R HN 0.976 nan 8.270 nan 0.000 0.407 40 G N 2.282 111.106 108.800 0.040 0.000 2.143 40 G HA2 -0.245 3.716 3.960 0.000 0.000 0.249 40 G HA3 -0.245 3.716 3.960 0.000 0.000 0.249 40 G C -0.333 174.756 174.900 0.315 0.000 0.981 40 G CA 0.027 45.120 45.100 -0.013 0.000 0.665 40 G HN 0.529 nan 8.290 nan 0.000 0.528 41 V N 0.774 120.936 119.914 0.413 0.000 2.419 41 V HA 0.690 4.811 4.120 0.000 0.000 0.287 41 V C -0.326 175.996 176.094 0.381 0.000 1.017 41 V CA -0.755 61.790 62.300 0.408 0.000 0.844 41 V CB 1.556 33.565 31.823 0.310 0.000 1.011 41 V HN 0.505 nan 8.190 nan 0.000 0.429 42 L N 4.239 125.644 121.223 0.303 0.000 2.346 42 L HA 0.741 5.081 4.340 0.000 0.000 0.276 42 L C -0.331 176.605 176.870 0.110 0.000 1.006 42 L CA 0.026 54.913 54.840 0.078 0.000 0.817 42 L CB 1.901 43.858 42.059 -0.171 0.000 1.272 42 L HN 0.775 nan 8.230 nan 0.000 0.421 43 E N 3.177 123.386 120.200 0.015 0.000 2.235 43 E HA 0.792 5.143 4.350 0.000 0.000 0.265 43 E C -1.817 174.828 176.600 0.075 0.000 0.940 43 E CA -0.811 55.669 56.400 0.132 0.000 0.819 43 E CB 1.937 31.747 29.700 0.182 0.000 1.206 43 E HN 0.513 nan 8.360 nan 0.000 0.409 44 V N 4.119 124.111 119.914 0.129 0.000 2.777 44 V HA 0.423 4.544 4.120 0.000 0.000 0.306 44 V C -0.646 175.476 176.094 0.047 0.000 1.112 44 V CA -0.666 61.675 62.300 0.068 0.000 0.917 44 V CB 1.647 33.527 31.823 0.095 0.000 1.018 44 V HN 0.627 nan 8.190 nan 0.000 0.426 45 I N 4.413 124.985 120.570 0.004 0.000 2.646 45 I HA 0.512 4.682 4.170 0.000 0.000 0.299 45 I C -2.681 173.422 176.117 -0.025 0.000 1.036 45 I CA -2.373 58.917 61.300 -0.016 0.000 1.074 45 I CB 2.895 40.878 38.000 -0.029 0.000 1.258 45 I HN 0.391 nan 8.210 nan 0.000 0.430 46 P HA 0.090 nan 4.420 nan 0.000 0.271 46 P C -0.047 177.235 177.300 -0.030 0.000 1.216 46 P CA -0.327 62.752 63.100 -0.036 0.000 0.771 46 P CB 0.803 32.476 31.700 -0.045 0.000 0.864 47 A N 3.479 126.284 122.820 -0.026 0.000 2.190 47 A HA -0.065 4.255 4.320 0.000 0.000 0.226 47 A C 1.029 178.602 177.584 -0.019 0.000 1.402 47 A CA 0.683 52.708 52.037 -0.021 0.000 1.288 47 A CB -1.051 17.939 19.000 -0.017 0.000 0.833 47 A HN 0.662 nan 8.150 nan 0.000 0.564 48 Q N -3.791 115.996 119.800 -0.021 0.000 2.135 48 Q HA -0.030 4.310 4.340 0.000 0.000 0.175 48 Q C 0.109 176.096 176.000 -0.020 0.000 0.703 48 Q CA 0.887 56.679 55.803 -0.018 0.000 0.834 48 Q CB -0.940 27.789 28.738 -0.016 0.000 1.229 48 Q HN 0.572 nan 8.270 nan 0.000 0.388 49 T N 4.108 118.646 114.554 -0.026 0.000 3.655 49 T HA -0.142 4.208 4.350 0.000 0.000 0.396 49 T C 0.269 174.957 174.700 -0.021 0.000 0.764 49 T CA 1.284 63.367 62.100 -0.029 0.000 2.058 49 T CB -1.670 67.180 68.868 -0.031 0.000 1.737 49 T HN 0.713 nan 8.240 nan 0.000 0.746 50 D N 0.816 121.204 120.400 -0.019 0.000 1.864 50 D HA 0.196 4.836 4.640 0.000 0.000 0.255 50 D C 1.564 177.864 176.300 -0.000 0.000 1.119 50 D CA 0.302 54.296 54.000 -0.009 0.000 0.941 50 D CB 0.172 40.967 40.800 -0.010 0.000 1.300 50 D HN 0.506 nan 8.370 nan 0.000 0.485 51 A N -0.660 122.168 122.820 0.012 0.000 1.988 51 A HA 0.445 4.765 4.320 0.000 0.000 0.201 51 A C 1.966 179.588 177.584 0.063 0.000 1.410 51 A CA 0.800 52.860 52.037 0.039 0.000 0.832 51 A CB -0.553 18.472 19.000 0.042 0.000 0.981 51 A HN 0.563 nan 8.150 nan 0.000 0.492 52 A N 0.614 123.464 122.820 0.049 0.000 2.265 52 A HA 0.356 4.676 4.320 0.000 0.000 0.213 52 A C 0.782 178.350 177.584 -0.027 0.000 1.255 52 A CA 0.574 52.639 52.037 0.047 0.000 0.862 52 A CB -1.122 17.902 19.000 0.040 0.000 0.852 52 A HN 0.321 nan 8.150 nan 0.000 0.484 53 T N 1.095 115.626 114.554 -0.039 0.000 2.898 53 T HA 0.280 4.630 4.350 0.000 0.000 0.301 53 T C 0.263 174.892 174.700 -0.117 0.000 1.049 53 T CA 0.160 62.211 62.100 -0.081 0.000 1.095 53 T CB 0.746 69.576 68.868 -0.065 0.000 0.976 53 T HN 0.408 nan 8.240 nan 0.000 0.539 54 K N 2.206 122.510 120.400 -0.161 0.000 2.156 54 K HA 0.456 4.776 4.320 0.000 0.000 0.250 54 K C -0.017 176.537 176.600 -0.077 0.000 0.955 54 K CA -0.940 55.241 56.287 -0.176 0.000 0.855 54 K CB 1.008 33.268 32.500 -0.401 0.000 1.101 54 K HN 0.463 nan 8.250 nan 0.000 0.434 58 I N 4.567 124.789 120.570 -0.580 0.000 2.312 58 I HA 0.614 4.784 4.170 0.000 0.000 0.291 58 I C 0.616 176.563 176.117 -0.283 0.000 1.031 58 I CA 0.523 61.573 61.300 -0.417 0.000 1.293 58 I CB 1.733 39.425 38.000 -0.514 0.000 1.403 58 I HN 0.702 nan 8.210 nan 0.000 0.484 59 S N 5.447 121.059 115.700 -0.147 0.000 2.542 59 S HA 0.895 5.365 4.470 0.000 0.000 0.293 59 S C -0.430 174.173 174.600 0.005 0.000 1.089 59 S CA -0.822 57.374 58.200 -0.006 0.000 0.961 59 S CB 1.724 65.002 63.200 0.131 0.000 1.062 59 S HN 0.807 nan 8.310 nan 0.000 0.483 60 C N -0.839 118.468 119.300 0.012 0.000 3.171 60 C HA 0.970 5.431 4.460 0.000 0.000 0.308 60 C C 1.143 176.087 174.990 -0.076 0.000 1.334 60 C CA 0.203 59.180 59.018 -0.067 0.000 1.473 60 C CB 0.353 28.082 27.740 -0.018 0.000 1.866 60 C HN 2.369 nan 8.230 nan 0.000 0.465 61 G N 1.387 110.114 108.800 -0.122 0.000 2.147 61 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 61 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 61 G C 0.398 175.299 174.900 0.002 0.000 1.005 61 G CA 0.359 45.428 45.100 -0.051 0.000 0.713 61 G HN 0.949 nan 8.290 nan 0.000 0.515 62 I N 0.363 120.875 120.570 -0.097 0.000 2.264 62 I HA -0.071 4.099 4.170 0.000 0.000 0.248 62 I C 1.883 178.130 176.117 0.217 0.000 1.111 62 I CA 1.612 62.924 61.300 0.020 0.000 1.382 62 I CB -1.014 37.026 38.000 0.066 0.000 1.060 62 I HN 0.560 nan 8.210 nan 0.000 0.418 63 H N -1.891 117.320 119.070 0.235 0.000 3.188 63 H HA 0.424 4.980 4.556 0.000 0.000 0.204 63 H C 1.348 176.789 175.328 0.188 0.000 1.565 63 H CA -0.080 56.128 56.048 0.266 0.000 1.695 63 H CB 0.460 30.388 29.762 0.276 0.000 1.392 63 H HN 0.072 nan 8.280 nan 0.000 0.965 64 G N -1.077 107.898 108.800 0.292 0.000 2.775 64 G HA2 -0.070 3.890 3.960 0.000 0.000 0.198 64 G HA3 -0.070 3.890 3.960 0.000 0.000 0.198 64 G C 0.423 175.355 174.900 0.053 0.000 1.121 64 G CA 0.248 45.414 45.100 0.110 0.000 0.686 64 G HN 0.543 nan 8.290 nan 0.000 0.782 65 D N 1.578 122.023 120.400 0.074 0.000 2.097 65 D HA -0.048 4.592 4.640 0.000 0.000 0.195 65 D C 0.627 176.941 176.300 0.023 0.000 0.989 65 D CA 0.643 54.659 54.000 0.026 0.000 0.827 65 D CB -0.251 40.567 40.800 0.031 0.000 0.966 65 D HN 0.420 nan 8.370 nan 0.000 0.456 66 E N 0.584 120.836 120.200 0.085 0.000 2.271 66 E HA 0.058 4.408 4.350 0.000 0.000 0.255 66 E C 0.614 177.209 176.600 -0.009 0.000 1.177 66 E CA 0.326 56.760 56.400 0.056 0.000 0.946 66 E CB 0.221 29.998 29.700 0.128 0.000 1.009 66 E HN 0.414 nan 8.360 nan 0.000 0.451 67 T N -0.697 113.833 114.554 -0.039 0.000 2.969 67 T HA 0.180 4.530 4.350 0.000 0.000 0.250 67 T C 1.884 176.542 174.700 -0.071 0.000 1.021 67 T CA 0.246 62.302 62.100 -0.074 0.000 1.003 67 T CB 0.254 69.065 68.868 -0.095 0.000 1.040 67 T HN 0.326 nan 8.240 nan 0.000 0.492 68 A N 2.970 125.764 122.820 -0.043 0.000 1.948 68 A HA 0.124 4.444 4.320 0.000 0.000 0.220 68 A C -1.077 176.483 177.584 -0.040 0.000 1.177 68 A CA 0.807 52.828 52.037 -0.027 0.000 0.636 68 A CB -1.662 17.338 19.000 0.001 0.000 0.815 68 A HN 0.474 nan 8.150 nan 0.000 0.449 72 L N 1.261 122.263 121.223 -0.369 0.000 2.056 72 L HA -0.025 4.315 4.340 0.000 0.000 0.207 72 L C 2.485 178.463 176.870 -1.488 0.000 1.078 72 L CA 1.103 55.526 54.840 -0.695 0.000 0.749 72 L CB -0.119 41.665 42.059 -0.460 0.000 0.901 72 L HN 0.135 nan 8.230 nan 0.000 0.433 73 L N -0.030 120.520 121.223 -1.120 0.000 2.056 73 L HA -0.233 4.107 4.340 0.000 0.000 0.207 73 L C 2.132 178.793 176.870 -0.348 0.000 1.078 73 L CA 1.673 56.047 54.840 -0.777 0.000 0.749 73 L CB -0.303 41.692 42.059 -0.106 0.000 0.901 73 L HN 0.218 nan 8.230 nan 0.000 0.433 74 D N -0.260 119.987 120.400 -0.256 0.000 2.149 74 D HA -0.282 4.358 4.640 0.000 0.000 0.198 74 D C 2.197 178.407 176.300 -0.150 0.000 0.990 74 D CA 1.500 55.421 54.000 -0.132 0.000 0.839 74 D CB 0.027 40.741 40.800 -0.144 0.000 0.948 74 D HN 0.274 nan 8.370 nan 0.000 0.460 75 K N -0.862 119.412 120.400 -0.210 0.000 2.116 75 K HA -0.086 4.235 4.320 0.000 0.000 0.203 75 K C 2.048 178.675 176.600 0.045 0.000 1.052 75 K CA 0.726 56.964 56.287 -0.081 0.000 0.952 75 K CB -0.137 32.324 32.500 -0.064 0.000 0.729 75 K HN 0.192 nan 8.250 nan 0.000 0.446 76 W N 1.455 122.721 121.300 -0.058 0.000 2.321 76 W HA -0.217 4.443 4.660 0.000 0.000 0.306 76 W C 1.820 178.212 176.519 -0.211 0.000 1.217 76 W CA 0.394 57.674 57.345 -0.109 0.000 1.257 76 W CB -0.835 28.580 29.460 -0.075 0.000 1.145 76 W HN 0.094 nan 8.180 nan 0.000 0.509 77 I N 0.619 121.132 120.570 -0.095 0.000 2.099 77 I HA -0.275 3.895 4.170 0.000 0.000 0.239 77 I C 2.082 178.158 176.117 -0.068 0.000 1.066 77 I CA 1.661 62.814 61.300 -0.246 0.000 1.324 77 I CB -1.657 36.128 38.000 -0.357 0.000 1.037 77 I HN -0.030 nan 8.210 nan 0.000 0.401 78 D N 1.226 121.608 120.400 -0.030 0.000 2.192 78 D HA -0.238 4.402 4.640 0.000 0.000 0.189 78 D C 1.514 177.863 176.300 0.081 0.000 1.007 78 D CA 1.830 55.847 54.000 0.028 0.000 0.859 78 D CB -0.332 40.488 40.800 0.034 0.000 0.936 78 D HN 0.398 nan 8.370 nan 0.000 0.447 79 D N -0.125 120.355 120.400 0.133 0.000 2.371 79 D HA -0.017 4.623 4.640 0.000 0.000 0.221 79 D C 2.090 178.457 176.300 0.111 0.000 0.986 79 D CA 0.140 54.264 54.000 0.207 0.000 0.899 79 D CB 0.075 41.045 40.800 0.284 0.000 0.902 79 D HN 0.382 nan 8.370 nan 0.000 0.530 80 I N 0.514 121.107 120.570 0.038 0.000 2.703 80 I HA -0.135 4.036 4.170 0.000 0.000 0.259 80 I C 2.455 178.579 176.117 0.012 0.000 1.151 80 I CA 0.323 61.621 61.300 -0.004 0.000 1.470 80 I CB 0.115 38.073 38.000 -0.070 0.000 1.112 80 I HN -0.084 nan 8.210 nan 0.000 0.437 81 V N -2.453 117.478 119.914 0.029 0.000 2.407 81 V HA -0.067 4.054 4.120 0.000 0.000 0.245 81 V C 2.062 178.182 176.094 0.043 0.000 1.041 81 V CA 1.569 63.891 62.300 0.036 0.000 1.040 81 V CB -0.700 31.166 31.823 0.071 0.000 0.671 81 V HN 0.259 nan 8.190 nan 0.000 0.455 82 S N 0.564 116.301 115.700 0.062 0.000 2.607 82 S HA 0.336 4.807 4.470 0.000 0.000 0.224 82 S C 1.790 176.441 174.600 0.085 0.000 0.969 82 S CA 0.885 59.122 58.200 0.062 0.000 0.927 82 S CB 0.075 63.309 63.200 0.058 0.000 0.772 82 S HN 1.414 nan 8.310 nan 0.000 0.533 83 G N 1.222 110.074 108.800 0.088 0.000 2.284 83 G HA2 -0.403 3.557 3.960 0.000 0.000 0.261 83 G HA3 -0.403 3.557 3.960 0.000 0.000 0.261 83 G C 0.694 175.686 174.900 0.154 0.000 0.997 83 G CA 0.369 45.522 45.100 0.088 0.000 0.621 83 G HN 0.569 nan 8.290 nan 0.000 0.534 84 F N 1.218 121.169 119.950 0.002 0.000 2.225 84 F HA -0.022 4.506 4.527 0.001 0.000 0.302 84 F C 1.526 177.329 175.800 0.005 0.000 1.068 84 F CA 1.776 59.780 58.000 0.007 0.000 1.327 84 F CB 0.280 39.286 39.000 0.011 0.000 1.043 84 F HN 0.363 nan 8.300 nan 0.000 0.506 85 Q N 2.078 121.900 119.800 0.037 0.000 2.363 85 Q HA 0.326 4.666 4.340 0.000 0.000 0.265 85 Q C -2.719 173.244 176.000 -0.062 0.000 1.032 85 Q CA -2.991 52.758 55.803 -0.089 0.000 0.746 85 Q CB 1.214 29.904 28.738 -0.081 0.000 1.237 85 Q HN -0.078 nan 8.270 nan 0.000 0.475 86 P HA 0.102 nan 4.420 nan 0.000 0.272 86 P C -0.735 176.501 177.300 -0.107 0.000 1.230 86 P CA -0.246 62.816 63.100 -0.064 0.000 0.788 86 P CB 1.130 32.811 31.700 -0.032 0.000 0.949 87 V N 0.050 119.915 119.914 -0.082 0.000 3.103 87 V HA 0.717 4.837 4.120 0.000 0.000 0.318 87 V C 0.775 176.813 176.094 -0.095 0.000 1.114 87 V CA -0.087 62.159 62.300 -0.090 0.000 1.020 87 V CB 1.356 33.146 31.823 -0.054 0.000 1.085 87 V HN 0.782 nan 8.190 nan 0.000 0.446 88 A N 1.865 124.622 122.820 -0.106 0.000 2.378 88 A HA 0.494 4.814 4.320 0.000 0.000 0.213 88 A C -0.270 177.244 177.584 -0.117 0.000 1.712 88 A CA -0.098 51.877 52.037 -0.103 0.000 1.308 88 A CB -0.068 18.860 19.000 -0.121 0.000 1.006 88 A HN 0.736 nan 8.150 nan 0.000 0.466 89 E N 0.094 120.228 120.200 -0.110 0.000 2.343 89 E HA 0.260 4.611 4.350 0.000 0.000 0.288 89 E C -0.521 176.044 176.600 -0.060 0.000 0.907 89 E CA -0.497 55.832 56.400 -0.118 0.000 0.792 89 E CB 1.393 30.971 29.700 -0.203 0.000 1.275 89 E HN 0.345 nan 8.360 nan 0.000 0.402 90 R N 3.122 123.600 120.500 -0.037 0.000 2.507 90 R HA 0.079 4.419 4.340 0.000 0.000 0.341 90 R C -0.799 175.590 176.300 0.148 0.000 0.960 90 R CA 0.381 56.489 56.100 0.014 0.000 1.032 90 R CB -0.769 29.489 30.300 -0.071 0.000 0.933 90 R HN 0.645 nan 8.270 nan 0.000 0.418 91 C N 3.801 123.200 119.300 0.165 0.000 2.547 91 C HA 0.543 5.003 4.460 0.000 0.000 0.313 91 C C -0.649 174.417 174.990 0.126 0.000 1.191 91 C CA -1.567 57.515 59.018 0.106 0.000 1.474 91 C CB 0.977 28.642 27.740 -0.124 0.000 2.081 91 C HN 0.680 nan 8.230 nan 0.000 0.476 92 L N 3.100 124.236 121.223 -0.145 0.000 2.262 92 L HA 0.586 4.926 4.340 0.000 0.000 0.288 92 L C -0.826 175.911 176.870 -0.221 0.000 1.035 92 L CA -0.562 54.201 54.840 -0.128 0.000 0.820 92 L CB 0.145 41.889 42.059 -0.525 0.000 1.204 92 L HN 0.708 nan 8.230 nan 0.000 0.424 93 F N 6.260 126.177 119.950 -0.056 0.000 2.377 93 F HA 0.378 4.905 4.527 0.001 0.000 0.360 93 F C 0.612 176.488 175.800 0.126 0.000 1.147 93 F CA -0.073 57.915 58.000 -0.019 0.000 1.170 93 F CB 0.059 38.960 39.000 -0.165 0.000 1.339 93 F HN 0.346 nan 8.300 nan 0.000 0.552 97 H N -0.176 118.878 119.070 -0.027 0.000 2.591 97 H HA -0.114 4.442 4.556 0.000 0.000 0.325 97 H C -1.559 173.762 175.328 -0.011 0.000 1.096 97 H CA 1.301 57.345 56.048 -0.006 0.000 1.108 97 H CB -0.759 29.017 29.762 0.023 0.000 1.590 97 H HN 0.446 nan 8.280 nan 0.000 0.399 98 P HA -0.180 nan 4.420 nan 0.000 0.215 98 P C 1.726 178.915 177.300 -0.184 0.000 1.157 98 P CA 1.537 64.563 63.100 -0.124 0.000 0.856 98 P CB 0.123 31.765 31.700 -0.097 0.000 0.786 99 Q N 0.436 120.130 119.800 -0.176 0.000 2.142 99 Q HA -0.268 4.072 4.340 0.000 0.000 0.213 99 Q C 2.096 177.957 176.000 -0.231 0.000 1.004 99 Q CA 2.763 58.466 55.803 -0.166 0.000 0.883 99 Q CB -0.690 27.988 28.738 -0.101 0.000 0.939 99 Q HN 0.170 nan 8.270 nan 0.000 0.413 100 A N -0.374 122.142 122.820 -0.507 0.000 1.930 100 A HA -0.135 4.185 4.320 0.000 0.000 0.217 100 A C 2.172 179.669 177.584 -0.146 0.000 1.175 100 A CA 1.744 53.570 52.037 -0.353 0.000 0.627 100 A CB -0.787 17.891 19.000 -0.536 0.000 0.815 100 A HN 0.543 nan 8.150 nan 0.000 0.443 101 T N -0.287 114.173 114.554 -0.156 0.000 2.833 101 T HA -0.095 4.255 4.350 0.000 0.000 0.269 101 T C 1.785 176.468 174.700 -0.028 0.000 1.054 101 T CA 1.563 63.608 62.100 -0.091 0.000 1.135 101 T CB -0.282 68.513 68.868 -0.123 0.000 0.869 101 T HN 0.188 nan 8.240 nan 0.000 0.466 102 V N 0.914 120.824 119.914 -0.006 0.000 2.407 102 V HA 0.033 4.154 4.120 0.000 0.000 0.245 102 V C 2.334 178.540 176.094 0.187 0.000 1.041 102 V CA 1.140 63.494 62.300 0.091 0.000 1.040 102 V CB -0.467 31.369 31.823 0.021 0.000 0.671 102 V HN 0.260 nan 8.190 nan 0.000 0.455 103 R N -1.151 119.391 120.500 0.070 0.000 2.339 103 R HA -0.093 4.247 4.340 0.000 0.000 0.199 103 R C 0.788 177.161 176.300 0.122 0.000 1.018 103 R CA 0.293 56.412 56.100 0.032 0.000 1.036 103 R CB -0.321 29.973 30.300 -0.011 0.000 0.899 103 R HN 0.647 nan 8.270 nan 0.000 0.473 104 H N -3.214 115.828 119.070 -0.048 0.000 3.010 104 H HA -0.177 4.379 4.556 0.000 0.000 0.272 104 H C -0.468 174.832 175.328 -0.047 0.000 1.151 104 H CA 0.847 56.871 56.048 -0.040 0.000 1.159 104 H CB -1.864 27.881 29.762 -0.029 0.000 1.295 104 H HN 0.111 nan 8.280 nan 0.000 0.344 105 V N -0.231 119.711 119.914 0.048 0.000 2.881 105 V HA 0.345 4.465 4.120 0.000 0.000 0.316 105 V C 1.654 177.726 176.094 -0.037 0.000 1.070 105 V CA -0.217 62.066 62.300 -0.029 0.000 0.976 105 V CB 1.852 33.631 31.823 -0.074 0.000 1.038 105 V HN 0.347 nan 8.190 nan 0.000 0.446 106 R N 2.753 123.184 120.500 -0.116 0.000 2.091 106 R HA -0.022 4.318 4.340 0.000 0.000 0.238 106 R C -0.158 176.220 176.300 0.131 0.000 1.136 106 R CA 2.280 58.347 56.100 -0.055 0.000 0.959 106 R CB 0.018 30.209 30.300 -0.180 0.000 0.856 106 R HN 0.722 nan 8.270 nan 0.000 0.437 107 F N -5.178 114.829 119.950 0.095 0.000 2.719 107 F HA 0.318 4.845 4.527 0.000 0.000 0.309 107 F C 0.052 175.939 175.800 0.145 0.000 1.138 107 F CA -1.300 56.801 58.000 0.168 0.000 0.943 107 F CB 0.373 39.444 39.000 0.118 0.000 1.304 107 F HN -0.306 nan 8.300 nan 0.000 0.445 108 I N 0.358 121.225 120.570 0.494 0.000 2.130 108 I HA -0.094 4.076 4.170 0.000 0.000 0.234 108 I C 1.691 177.999 176.117 0.318 0.000 1.067 108 I CA 1.782 63.265 61.300 0.304 0.000 1.339 108 I CB 0.031 38.204 38.000 0.289 0.000 1.073 108 I HN 0.790 nan 8.210 nan 0.000 0.405 109 E N -0.729 119.670 120.200 0.332 0.000 2.290 109 E HA 0.126 4.476 4.350 0.000 0.000 0.195 109 E C 0.169 176.915 176.600 0.243 0.000 0.938 109 E CA 0.059 56.609 56.400 0.250 0.000 1.018 109 E CB 0.440 30.200 29.700 0.101 0.000 1.042 109 E HN 0.402 nan 8.360 nan 0.000 0.483 110 Q N 0.887 120.640 119.800 -0.079 0.000 2.433 110 Q HA 0.259 4.599 4.340 0.000 0.000 0.279 110 Q C -0.699 174.739 176.000 -0.937 0.000 1.105 110 Q CA -0.819 54.662 55.803 -0.536 0.000 0.815 110 Q CB 1.547 30.123 28.738 -0.269 0.000 1.403 110 Q HN -0.004 nan 8.270 nan 0.000 0.435 111 N N 2.201 120.147 118.700 -1.255 0.000 2.411 111 N HA -0.092 4.648 4.740 0.000 0.000 0.282 111 N C 0.568 175.909 175.510 -0.282 0.000 1.322 111 N CA 0.064 52.670 53.050 -0.740 0.000 0.943 111 N CB 0.653 38.881 38.487 -0.431 0.000 1.266 111 N HN 0.689 nan 8.380 nan 0.000 0.486 112 L N 4.902 126.036 121.223 -0.149 0.000 2.051 112 L HA -0.163 4.178 4.340 0.000 0.000 0.214 112 L C 0.869 177.741 176.870 0.003 0.000 1.076 112 L CA 1.742 56.497 54.840 -0.141 0.000 0.758 112 L CB -1.008 40.978 42.059 -0.121 0.000 0.890 112 L HN 0.559 nan 8.230 nan 0.000 0.433 113 N N 0.179 119.019 118.700 0.234 0.000 3.210 113 N HA 0.025 4.766 4.740 0.000 0.000 0.314 113 N C 0.386 176.056 175.510 0.266 0.000 1.291 113 N CA 0.239 53.526 53.050 0.395 0.000 1.202 113 N CB -0.235 38.479 38.487 0.379 0.000 1.475 113 N HN 0.252 nan 8.380 nan 0.000 0.554 114 R N 0.042 120.630 120.500 0.146 0.000 2.359 114 R HA 0.153 4.493 4.340 0.000 0.000 0.242 114 R C -0.139 176.124 176.300 -0.062 0.000 0.809 114 R CA 0.085 56.227 56.100 0.070 0.000 1.067 114 R CB -0.032 30.268 30.300 0.001 0.000 1.693 114 R HN 0.258 nan 8.270 nan 0.000 0.451 115 L N 0.499 121.530 121.223 -0.321 0.000 3.034 115 L HA 0.390 4.731 4.340 0.000 0.000 0.245 115 L C 0.342 176.818 176.870 -0.656 0.000 1.295 115 L CA 0.040 54.422 54.840 -0.764 0.000 1.068 115 L CB -0.144 41.418 42.059 -0.829 0.000 1.426 115 L HN -0.104 nan 8.230 nan 0.000 0.531 116 F N -0.597 119.347 119.950 -0.010 0.000 2.704 116 F HA 0.089 4.616 4.527 0.000 0.000 0.304 116 F C 1.325 177.367 175.800 0.404 0.000 1.094 116 F CA -1.045 57.026 58.000 0.119 0.000 1.275 116 F CB 0.147 39.290 39.000 0.239 0.000 1.073 116 F HN 0.228 nan 8.300 nan 0.000 0.586 117 D N -0.411 120.330 120.400 0.569 0.000 2.393 117 D HA -0.025 4.615 4.640 0.000 0.000 0.246 117 D C 0.434 177.025 176.300 0.486 0.000 1.275 117 D CA -0.079 54.306 54.000 0.640 0.000 0.979 117 D CB 0.404 41.403 40.800 0.332 0.000 1.101 117 D HN 0.037 nan 8.370 nan 0.000 0.505 118 D N -1.471 119.196 120.400 0.445 0.000 2.323 118 D HA -0.011 4.629 4.640 0.000 0.000 0.209 118 D C -0.007 176.420 176.300 0.212 0.000 0.973 118 D CA 0.418 54.604 54.000 0.309 0.000 0.874 118 D CB -0.236 40.737 40.800 0.288 0.000 0.930 118 D HN 0.331 nan 8.370 nan 0.000 0.521 119 K N 2.178 122.696 120.400 0.197 0.000 2.436 119 K HA 0.138 4.458 4.320 0.000 0.000 0.275 119 K C -2.242 174.430 176.600 0.121 0.000 0.999 119 K CA -1.014 55.331 56.287 0.096 0.000 0.980 119 K CB 0.030 32.543 32.500 0.021 0.000 0.919 119 K HN 0.079 nan 8.250 nan 0.000 0.484 120 P HA 0.114 nan 4.420 nan 0.000 0.278 120 P C -0.906 176.351 177.300 -0.071 0.000 1.238 120 P CA -0.029 63.104 63.100 0.055 0.000 0.794 120 P CB 0.995 32.705 31.700 0.017 0.000 0.955 121 H N -0.401 118.653 119.070 -0.027 0.000 2.864 121 H HA 0.324 4.880 4.556 0.000 0.000 0.354 121 H C 0.040 175.344 175.328 -0.040 0.000 1.208 121 H CA -0.635 55.388 56.048 -0.042 0.000 1.191 121 H CB 1.887 31.609 29.762 -0.067 0.000 1.889 121 H HN 0.277 nan 8.280 nan 0.000 0.574 122 T N 2.912 117.515 114.554 0.081 0.000 2.897 122 T HA 0.131 4.481 4.350 0.000 0.000 0.294 122 T C -2.300 172.413 174.700 0.021 0.000 1.004 122 T CA -1.105 61.013 62.100 0.031 0.000 1.106 122 T CB 0.602 69.477 68.868 0.013 0.000 0.949 122 T HN 0.232 nan 8.240 nan 0.000 0.520 123 P HA 0.127 nan 4.420 nan 0.000 0.256 123 P C -0.951 176.343 177.300 -0.010 0.000 1.189 123 P CA 0.420 63.517 63.100 -0.005 0.000 0.808 123 P CB 0.167 31.866 31.700 -0.001 0.000 0.793 124 S N 1.686 117.368 115.700 -0.030 0.000 2.569 124 S HA 0.271 4.741 4.470 0.000 0.000 0.280 124 S C 1.213 175.781 174.600 -0.052 0.000 1.111 124 S CA -0.611 57.569 58.200 -0.035 0.000 0.887 124 S CB 1.370 64.540 63.200 -0.050 0.000 1.095 124 S HN 0.308 nan 8.310 nan 0.000 0.476 125 T N 2.072 116.611 114.554 -0.025 0.000 2.597 125 T HA -0.200 4.150 4.350 0.000 0.000 0.267 125 T C 1.445 176.086 174.700 -0.099 0.000 1.053 125 T CA 1.948 64.037 62.100 -0.019 0.000 1.165 125 T CB -0.419 68.478 68.868 0.048 0.000 0.863 125 T HN 0.601 nan 8.240 nan 0.000 0.427 126 E N 0.839 120.939 120.200 -0.166 0.000 2.118 126 E HA -0.006 4.344 4.350 0.000 0.000 0.195 126 E C 2.044 178.465 176.600 -0.299 0.000 0.992 126 E CA 0.430 56.642 56.400 -0.313 0.000 0.804 126 E CB -0.556 28.957 29.700 -0.313 0.000 0.741 126 E HN 0.412 nan 8.360 nan 0.000 0.458 127 L N -0.265 120.814 121.223 -0.240 0.000 2.131 127 L HA -0.162 4.178 4.340 0.000 0.000 0.210 127 L C 2.053 178.800 176.870 -0.205 0.000 1.092 127 L CA 1.209 55.894 54.840 -0.258 0.000 0.759 127 L CB -0.211 41.744 42.059 -0.173 0.000 0.903 127 L HN 0.200 nan 8.230 nan 0.000 0.435 128 A N 0.449 123.184 122.820 -0.142 0.000 1.877 128 A HA -0.207 4.114 4.320 0.000 0.000 0.216 128 A C 2.065 179.583 177.584 -0.110 0.000 1.186 128 A CA 1.853 53.832 52.037 -0.096 0.000 0.620 128 A CB -0.696 18.272 19.000 -0.055 0.000 0.822 128 A HN 0.493 nan 8.150 nan 0.000 0.443 129 I N -0.180 120.306 120.570 -0.141 0.000 2.179 129 I HA -0.253 3.917 4.170 0.000 0.000 0.242 129 I C 2.973 178.983 176.117 -0.178 0.000 1.088 129 I CA 0.926 62.146 61.300 -0.133 0.000 1.357 129 I CB -0.580 37.326 38.000 -0.157 0.000 1.051 129 I HN 0.351 nan 8.210 nan 0.000 0.409 130 A N 1.323 123.946 122.820 -0.328 0.000 1.852 130 A HA -0.335 3.985 4.320 0.000 0.000 0.217 130 A C 1.928 179.377 177.584 -0.225 0.000 1.215 130 A CA 2.679 54.410 52.037 -0.511 0.000 0.641 130 A CB -1.135 17.323 19.000 -0.903 0.000 0.838 130 A HN 0.386 nan 8.150 nan 0.000 0.450 131 D N -0.606 119.675 120.400 -0.198 0.000 2.191 131 D HA -0.252 4.388 4.640 0.000 0.000 0.190 131 D C 1.813 178.099 176.300 -0.023 0.000 1.007 131 D CA 1.879 55.825 54.000 -0.089 0.000 0.865 131 D CB -0.387 40.372 40.800 -0.069 0.000 0.929 131 D HN 0.632 nan 8.370 nan 0.000 0.447 132 N N 0.144 118.828 118.700 -0.026 0.000 2.013 132 N HA -0.148 4.593 4.740 0.000 0.000 0.195 132 N C 1.757 177.300 175.510 0.055 0.000 1.051 132 N CA 1.210 54.267 53.050 0.012 0.000 0.851 132 N CB -0.514 37.975 38.487 0.003 0.000 1.044 132 N HN 0.174 nan 8.380 nan 0.000 0.422 133 L N 0.394 121.654 121.223 0.062 0.000 2.034 133 L HA -0.265 4.075 4.340 0.000 0.000 0.217 133 L C 2.368 179.390 176.870 0.254 0.000 1.077 133 L CA 1.625 56.557 54.840 0.154 0.000 0.769 133 L CB -0.514 41.588 42.059 0.072 0.000 0.890 133 L HN 0.307 nan 8.230 nan 0.000 0.435 134 K N -0.560 119.964 120.400 0.207 0.000 2.218 134 K HA -0.181 4.139 4.320 0.000 0.000 0.205 134 K C 1.921 178.655 176.600 0.224 0.000 1.046 134 K CA 1.412 57.812 56.287 0.190 0.000 0.933 134 K CB -0.266 32.266 32.500 0.053 0.000 0.728 134 K HN 0.223 nan 8.250 nan 0.000 0.454 135 V N 1.634 121.639 119.914 0.151 0.000 2.239 135 V HA -0.232 3.888 4.120 0.000 0.000 0.242 135 V C 2.267 178.434 176.094 0.122 0.000 1.038 135 V CA 1.406 63.781 62.300 0.125 0.000 1.002 135 V CB -0.555 31.313 31.823 0.075 0.000 0.641 135 V HN 0.211 nan 8.190 nan 0.000 0.449 136 L N -0.378 120.906 121.223 0.102 0.000 2.011 136 L HA -0.315 4.025 4.340 0.000 0.000 0.225 136 L C 2.495 179.404 176.870 0.064 0.000 1.084 136 L CA 2.013 56.897 54.840 0.074 0.000 0.791 136 L CB -0.799 41.315 42.059 0.092 0.000 0.898 136 L HN 0.290 nan 8.230 nan 0.000 0.440 137 L N -1.248 120.027 121.223 0.086 0.000 2.042 137 L HA -0.245 4.095 4.340 0.000 0.000 0.210 137 L C 2.905 179.795 176.870 0.033 0.000 1.076 137 L CA 1.188 56.003 54.840 -0.040 0.000 0.749 137 L CB -0.657 41.470 42.059 0.114 0.000 0.893 137 L HN 0.335 nan 8.230 nan 0.000 0.432 138 R N 0.153 120.795 120.500 0.237 0.000 2.070 138 R HA -0.169 4.171 4.340 0.000 0.000 0.233 138 R C 2.205 178.617 176.300 0.187 0.000 1.137 138 R CA 1.626 57.910 56.100 0.308 0.000 0.945 138 R CB -0.334 30.127 30.300 0.269 0.000 0.845 138 R HN 0.430 nan 8.270 nan 0.000 0.430 139 Q N -0.668 119.202 119.800 0.117 0.000 2.124 139 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 139 Q C 1.947 177.975 176.000 0.047 0.000 0.977 139 Q CA 1.326 57.167 55.803 0.063 0.000 0.850 139 Q CB -0.277 28.470 28.738 0.015 0.000 0.901 139 Q HN 0.301 nan 8.270 nan 0.000 0.429 140 F N 0.149 120.014 119.950 -0.142 0.000 2.074 140 F HA -0.144 4.383 4.527 -0.000 0.000 0.293 140 F C 1.178 176.849 175.800 -0.214 0.000 1.116 140 F CA 0.867 58.720 58.000 -0.245 0.000 1.212 140 F CB -0.137 38.590 39.000 -0.454 0.000 0.998 140 F HN -0.077 nan 8.300 nan 0.000 0.471 141 F N 1.852 121.885 119.950 0.139 0.000 2.707 141 F HA 0.214 4.741 4.527 0.001 0.000 0.301 141 F C 0.821 176.636 175.800 0.026 0.000 1.314 141 F CA -0.252 57.762 58.000 0.024 0.000 1.443 141 F CB -1.804 37.119 39.000 -0.128 0.000 1.124 141 F HN -0.045 nan 8.300 nan 0.000 0.521 142 A N 0.079 122.963 122.820 0.107 0.000 2.320 142 A HA 0.392 4.712 4.320 0.000 0.000 0.287 142 A C 1.012 178.625 177.584 0.048 0.000 1.181 142 A CA -0.270 51.816 52.037 0.082 0.000 0.831 142 A CB -0.224 18.797 19.000 0.034 0.000 1.102 142 A HN 0.650 nan 8.150 nan 0.000 0.513 143 N N -0.407 118.334 118.700 0.068 0.000 2.778 143 N HA -0.202 4.538 4.740 0.000 0.000 0.249 143 N C 0.399 175.943 175.510 0.056 0.000 1.069 143 N CA 1.558 54.637 53.050 0.048 0.000 0.831 143 N CB -1.416 37.084 38.487 0.022 0.000 1.142 143 N HN 0.996 nan 8.380 nan 0.000 0.573 144 T N -3.169 111.437 114.554 0.086 0.000 2.824 144 T HA 0.517 4.867 4.350 0.000 0.000 0.277 144 T C -0.230 174.538 174.700 0.114 0.000 0.975 144 T CA -0.593 61.569 62.100 0.104 0.000 0.966 144 T CB 1.803 70.772 68.868 0.170 0.000 1.054 144 T HN -0.069 nan 8.240 nan 0.000 0.533 145 D N 0.362 120.848 120.400 0.142 0.000 2.505 145 D HA 0.329 4.969 4.640 0.000 0.000 0.249 145 D C 0.968 177.361 176.300 0.155 0.000 1.082 145 D CA -0.582 53.538 54.000 0.200 0.000 0.839 145 D CB 1.845 42.872 40.800 0.378 0.000 1.317 145 D HN 0.714 nan 8.370 nan 0.000 0.497 146 E N 1.560 121.788 120.200 0.048 0.000 2.169 146 E HA -0.341 4.009 4.350 0.000 0.000 0.202 146 E C 1.618 178.222 176.600 0.007 0.000 1.016 146 E CA 1.638 57.996 56.400 -0.069 0.000 0.817 146 E CB -0.762 28.844 29.700 -0.156 0.000 0.736 146 E HN 0.666 nan 8.360 nan 0.000 0.462 147 H N 0.831 119.883 119.070 -0.030 0.000 2.518 147 H HA 0.044 4.600 4.556 0.000 0.000 0.292 147 H C 0.759 176.142 175.328 0.091 0.000 1.068 147 H CA 1.607 57.666 56.048 0.017 0.000 1.275 147 H CB -0.381 29.392 29.762 0.018 0.000 1.375 147 H HN 0.366 nan 8.280 nan 0.000 0.563 148 S N -0.541 114.894 115.700 -0.442 0.000 2.749 148 S HA 0.343 4.813 4.470 0.000 0.000 0.246 148 S C 0.291 174.948 174.600 0.096 0.000 1.023 148 S CA -0.907 57.132 58.200 -0.268 0.000 1.012 148 S CB 0.473 63.369 63.200 -0.507 0.000 0.942 148 S HN 0.206 nan 8.310 nan 0.000 0.531 149 R N 0.903 121.484 120.500 0.133 0.000 2.294 149 R HA 0.534 4.874 4.340 0.000 0.000 0.319 149 R C -1.668 174.831 176.300 0.332 0.000 0.984 149 R CA -0.348 55.885 56.100 0.221 0.000 0.861 149 R CB 0.759 30.904 30.300 -0.257 0.000 1.104 149 R HN 0.327 nan 8.270 nan 0.000 0.451 150 W N 1.582 122.934 121.300 0.088 0.000 2.864 150 W HA 0.325 4.986 4.660 0.000 0.000 0.343 150 W C -0.149 176.407 176.519 0.062 0.000 1.109 150 W CA -0.392 56.963 57.345 0.016 0.000 1.192 150 W CB 1.375 30.785 29.460 -0.083 0.000 1.426 150 W HN 0.387 nan 8.180 nan 0.000 0.529 151 H N 3.466 122.581 119.070 0.076 0.000 3.277 151 H HA 0.351 4.907 4.556 0.000 0.000 0.329 151 H C -1.931 173.375 175.328 -0.037 0.000 1.034 151 H CA -0.509 55.526 56.048 -0.021 0.000 1.530 151 H CB 0.851 30.564 29.762 -0.081 0.000 1.837 151 H HN 0.276 nan 8.280 nan 0.000 0.493 152 L N 5.218 126.377 121.223 -0.107 0.000 2.301 152 L HA 0.215 4.555 4.340 0.000 0.000 0.278 152 L C 0.171 177.056 176.870 0.025 0.000 1.022 152 L CA -0.457 54.401 54.840 0.031 0.000 0.854 152 L CB 1.104 43.182 42.059 0.032 0.000 1.226 152 L HN 0.537 nan 8.230 nan 0.000 0.429 153 D N 3.874 124.384 120.400 0.184 0.000 2.316 153 D HA 0.321 4.961 4.640 0.000 0.000 0.245 153 D C -0.585 175.795 176.300 0.134 0.000 1.171 153 D CA -0.140 53.981 54.000 0.203 0.000 0.856 153 D CB 0.719 41.766 40.800 0.411 0.000 1.090 153 D HN 0.292 nan 8.370 nan 0.000 0.476 154 L N 4.729 125.929 121.223 -0.038 0.000 2.289 154 L HA 0.489 4.829 4.340 0.000 0.000 0.285 154 L C 0.626 177.315 176.870 -0.302 0.000 1.049 154 L CA -0.669 54.135 54.840 -0.060 0.000 0.804 154 L CB 1.167 43.255 42.059 0.048 0.000 1.195 154 L HN 0.351 nan 8.230 nan 0.000 0.428 155 H N 1.300 120.330 119.070 -0.067 0.000 3.038 155 H HA 0.553 5.109 4.556 0.001 0.000 0.289 155 H C -1.234 174.039 175.328 -0.092 0.000 1.510 155 H CA -0.591 55.419 56.048 -0.064 0.000 1.227 155 H CB 2.352 32.082 29.762 -0.053 0.000 1.880 155 H HN 0.536 nan 8.280 nan 0.000 0.594 156 C N 0.745 120.116 119.300 0.118 0.000 2.898 156 C HA 0.563 5.023 4.460 0.000 0.000 0.304 156 C C 0.201 175.179 174.990 -0.020 0.000 1.237 156 C CA -0.619 58.389 59.018 -0.016 0.000 1.529 156 C CB 1.390 29.119 27.740 -0.018 0.000 2.021 156 C HN 0.853 nan 8.230 nan 0.000 0.474 157 A N 2.673 125.429 122.820 -0.106 0.000 2.515 157 A HA 0.284 4.604 4.320 0.000 0.000 0.263 157 A C 1.143 178.686 177.584 -0.068 0.000 1.096 157 A CA -0.015 51.964 52.037 -0.097 0.000 0.769 157 A CB -0.197 18.758 19.000 -0.075 0.000 1.040 157 A HN 1.062 nan 8.150 nan 0.000 0.505 158 I N 0.129 120.650 120.570 -0.083 0.000 3.164 158 I HA 0.023 4.193 4.170 0.000 0.000 0.278 158 I C 0.718 176.803 176.117 -0.053 0.000 1.320 158 I CA 0.752 62.021 61.300 -0.052 0.000 1.422 158 I CB -0.809 37.160 38.000 -0.051 0.000 1.066 158 I HN 0.824 nan 8.210 nan 0.000 0.503 159 R N -0.563 119.896 120.500 -0.067 0.000 2.888 159 R HA 0.541 4.881 4.340 0.000 0.000 0.277 159 R C 0.018 176.292 176.300 -0.044 0.000 0.981 159 R CA -0.420 55.649 56.100 -0.052 0.000 0.841 159 R CB -0.479 29.782 30.300 -0.065 0.000 1.405 159 R HN -0.090 nan 8.270 nan 0.000 0.472 160 G N -0.115 108.665 108.800 -0.033 0.000 2.680 160 G HA2 0.350 4.310 3.960 0.000 0.000 0.274 160 G HA3 0.350 4.310 3.960 0.000 0.000 0.274 160 G C -0.617 174.280 174.900 -0.005 0.000 1.292 160 G CA 0.355 45.449 45.100 -0.011 0.000 1.007 160 G HN 0.630 nan 8.290 nan 0.000 0.578 161 S N -2.075 113.641 115.700 0.028 0.000 2.669 161 S HA 0.147 4.617 4.470 0.000 0.000 0.304 161 S C 0.665 175.280 174.600 0.026 0.000 1.021 161 S CA -0.024 58.216 58.200 0.067 0.000 0.854 161 S CB 1.241 64.553 63.200 0.186 0.000 1.048 161 S HN 0.864 nan 8.310 nan 0.000 0.452 162 K N 2.090 122.457 120.400 -0.054 0.000 2.281 162 K HA -0.081 4.240 4.320 0.000 0.000 0.203 162 K C -0.173 176.180 176.600 -0.412 0.000 1.046 162 K CA 1.172 57.308 56.287 -0.253 0.000 0.938 162 K CB -0.166 32.119 32.500 -0.359 0.000 0.737 162 K HN 0.709 nan 8.250 nan 0.000 0.458 163 H N -0.448 118.522 119.070 -0.167 0.000 2.539 163 H HA 0.009 4.565 4.556 0.000 0.000 0.332 163 H C -0.080 175.311 175.328 0.104 0.000 1.031 163 H CA -0.544 55.427 56.048 -0.128 0.000 1.206 163 H CB 1.255 30.751 29.762 -0.443 0.000 1.446 163 H HN 0.060 nan 8.280 nan 0.000 0.496 164 Y N 3.451 123.821 120.300 0.117 0.000 2.114 164 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 164 Y C 0.713 176.706 175.900 0.155 0.000 1.165 164 Y CA 1.371 59.538 58.100 0.112 0.000 1.148 164 Y CB 0.415 38.918 38.460 0.072 0.000 0.972 164 Y HN 0.547 nan 8.280 nan 0.000 0.504 165 S N -0.600 115.214 115.700 0.189 0.000 2.549 165 S HA 0.658 5.128 4.470 0.000 0.000 0.280 165 S C -1.093 173.611 174.600 0.172 0.000 1.109 165 S CA -0.632 57.582 58.200 0.024 0.000 0.905 165 S CB 1.968 65.145 63.200 -0.038 0.000 1.081 165 S HN 0.294 nan 8.310 nan 0.000 0.477 166 F N -0.987 118.968 119.950 0.008 0.000 2.654 166 F HA 0.943 5.470 4.527 0.001 0.000 0.308 166 F C -0.467 175.379 175.800 0.077 0.000 1.108 166 F CA -1.362 56.653 58.000 0.025 0.000 0.957 166 F CB 0.879 39.897 39.000 0.030 0.000 1.309 166 F HN 0.857 nan 8.300 nan 0.000 0.446 167 A N 0.907 123.845 122.820 0.197 0.000 2.282 167 A HA 0.825 5.145 4.320 0.000 0.000 0.319 167 A C -1.079 176.644 177.584 0.232 0.000 1.121 167 A CA -0.808 51.314 52.037 0.142 0.000 0.836 167 A CB 1.404 20.490 19.000 0.144 0.000 1.146 167 A HN 1.021 nan 8.150 nan 0.000 0.494 168 V N 1.622 121.637 119.914 0.169 0.000 2.380 168 V HA 0.260 4.380 4.120 0.000 0.000 0.268 168 V C 0.394 176.557 176.094 0.115 0.000 1.008 168 V CA -0.451 61.953 62.300 0.172 0.000 0.823 168 V CB 0.548 32.475 31.823 0.172 0.000 1.053 168 V HN 0.857 nan 8.190 nan 0.000 0.446 169 S N 5.510 121.268 115.700 0.097 0.000 2.531 169 S HA 0.412 4.882 4.470 0.000 0.000 0.279 169 S C -2.081 172.564 174.600 0.075 0.000 1.305 169 S CA -0.617 57.624 58.200 0.069 0.000 1.058 169 S CB 1.000 64.230 63.200 0.050 0.000 0.899 169 S HN 0.493 nan 8.310 nan 0.000 0.493 170 P HA 0.276 nan 4.420 nan 0.000 0.274 170 P C -1.207 176.177 177.300 0.140 0.000 1.256 170 P CA -0.528 62.664 63.100 0.153 0.000 0.795 170 P CB 0.428 32.243 31.700 0.192 0.000 1.038 171 K N 1.100 121.621 120.400 0.201 0.000 2.357 171 K HA 0.631 4.951 4.320 0.000 0.000 0.251 171 K C -1.020 175.704 176.600 0.207 0.000 1.069 171 K CA -0.479 55.899 56.287 0.152 0.000 0.994 171 K CB -0.556 32.006 32.500 0.104 0.000 1.411 171 K HN 0.434 nan 8.250 nan 0.000 0.450 172 A N 3.322 126.204 122.820 0.103 0.000 2.288 172 A HA 0.480 4.800 4.320 0.000 0.000 0.328 172 A C 0.770 178.327 177.584 -0.045 0.000 1.123 172 A CA -0.760 51.288 52.037 0.018 0.000 0.861 172 A CB 0.770 19.726 19.000 -0.073 0.000 1.272 172 A HN 0.822 nan 8.150 nan 0.000 0.490 173 R N -0.079 120.316 120.500 -0.176 0.000 2.189 173 R HA -0.006 4.334 4.340 0.000 0.000 0.218 173 R C 0.061 176.201 176.300 -0.267 0.000 1.074 173 R CA 0.831 56.781 56.100 -0.250 0.000 0.991 173 R CB -0.359 29.713 30.300 -0.380 0.000 0.883 173 R HN 0.760 nan 8.270 nan 0.000 0.457 174 H N 1.484 120.500 119.070 -0.089 0.000 2.497 174 H HA 0.268 4.824 4.556 0.000 0.000 0.331 174 H C -2.064 173.229 175.328 -0.058 0.000 1.457 174 H CA -2.293 53.708 56.048 -0.080 0.000 1.459 174 H CB 0.472 30.168 29.762 -0.110 0.000 1.728 174 H HN 0.057 nan 8.280 nan 0.000 0.691 175 P HA 0.044 nan 4.420 nan 0.000 0.262 175 P C 0.470 177.774 177.300 0.007 0.000 1.620 175 P CA -0.172 62.952 63.100 0.040 0.000 1.089 175 P CB 0.197 31.918 31.700 0.035 0.000 1.601 176 V N 0.933 120.845 119.914 -0.004 0.000 3.271 176 V HA 0.387 4.507 4.120 0.000 0.000 0.327 176 V C 0.498 176.556 176.094 -0.060 0.000 1.389 176 V CA -0.110 62.158 62.300 -0.053 0.000 1.156 176 V CB -0.750 31.037 31.823 -0.059 0.000 1.103 176 V HN 0.180 nan 8.190 nan 0.000 0.453 177 R N 1.808 122.295 120.500 -0.022 0.000 2.651 177 R HA 0.446 4.786 4.340 0.000 0.000 0.282 177 R C 0.441 176.757 176.300 0.027 0.000 1.565 177 R CA 0.293 56.388 56.100 -0.009 0.000 1.661 177 R CB 1.265 31.574 30.300 0.014 0.000 1.189 177 R HN 0.615 nan 8.270 nan 0.000 0.621 178 S N -0.075 115.627 115.700 0.003 0.000 2.624 178 S HA 0.137 4.607 4.470 0.000 0.000 0.263 178 S C 1.249 175.956 174.600 0.178 0.000 1.287 178 S CA -0.588 57.656 58.200 0.074 0.000 0.990 178 S CB 1.857 65.064 63.200 0.011 0.000 0.950 178 S HN 0.589 nan 8.310 nan 0.000 0.561 179 R N 0.632 121.274 120.500 0.237 0.000 2.092 179 R HA -0.037 4.303 4.340 0.000 0.000 0.231 179 R C 2.241 178.636 176.300 0.160 0.000 1.119 179 R CA 1.817 58.052 56.100 0.226 0.000 0.970 179 R CB -0.694 29.547 30.300 -0.098 0.000 0.864 179 R HN 0.758 nan 8.270 nan 0.000 0.440 180 S N 0.577 116.371 115.700 0.158 0.000 2.402 180 S HA -0.061 4.409 4.470 0.000 0.000 0.229 180 S C 0.777 175.556 174.600 0.299 0.000 1.021 180 S CA 0.263 58.615 58.200 0.253 0.000 0.974 180 S CB -0.230 63.181 63.200 0.351 0.000 0.800 180 S HN 0.208 nan 8.310 nan 0.000 0.484 184 F N 2.502 122.574 119.950 0.205 0.000 2.102 184 F HA -0.066 4.461 4.527 0.000 0.000 0.298 184 F C 1.871 177.799 175.800 0.213 0.000 1.105 184 F CA 1.761 59.900 58.000 0.233 0.000 1.239 184 F CB -0.092 39.126 39.000 0.363 0.000 0.991 184 F HN 0.032 nan 8.300 nan 0.000 0.474 185 I N 0.439 121.053 120.570 0.073 0.000 2.194 185 I HA -0.306 3.864 4.170 0.000 0.000 0.246 185 I C 2.371 178.467 176.117 -0.035 0.000 1.093 185 I CA 1.427 62.742 61.300 0.024 0.000 1.355 185 I CB -0.518 37.574 38.000 0.152 0.000 1.046 185 I HN 0.210 nan 8.210 nan 0.000 0.413 186 E N 0.411 120.616 120.200 0.009 0.000 2.031 186 E HA -0.314 4.036 4.350 0.000 0.000 0.193 186 E C 2.034 178.654 176.600 0.035 0.000 0.994 186 E CA 1.323 57.743 56.400 0.034 0.000 0.800 186 E CB -0.599 29.125 29.700 0.041 0.000 0.752 186 E HN 0.587 nan 8.360 nan 0.000 0.447 187 Q N 0.472 120.230 119.800 -0.069 0.000 2.297 187 Q HA -0.101 4.239 4.340 0.000 0.000 0.208 187 Q C 1.757 177.706 176.000 -0.086 0.000 0.981 187 Q CA 1.311 57.044 55.803 -0.118 0.000 0.876 187 Q CB -0.036 28.663 28.738 -0.065 0.000 0.921 187 Q HN 0.212 nan 8.270 nan 0.000 0.446 188 A N -0.845 121.867 122.820 -0.180 0.000 2.169 188 A HA -0.057 4.263 4.320 0.000 0.000 0.212 188 A C -0.041 177.647 177.584 0.174 0.000 1.153 188 A CA 0.747 52.760 52.037 -0.040 0.000 0.756 188 A CB -0.423 18.532 19.000 -0.074 0.000 0.813 188 A HN 0.718 nan 8.150 nan 0.000 0.471 189 H N -1.422 117.660 119.070 0.021 0.000 2.862 189 H HA -0.119 4.437 4.556 0.000 0.000 0.290 189 H C -0.616 174.754 175.328 0.069 0.000 1.211 189 H CA -0.047 56.028 56.048 0.045 0.000 1.140 189 H CB -1.285 28.527 29.762 0.083 0.000 1.341 189 H HN 0.334 nan 8.280 nan 0.000 0.392 190 I N 1.688 122.354 120.570 0.161 0.000 2.598 190 I HA -0.085 4.085 4.170 0.000 0.000 0.284 190 I C 1.609 177.787 176.117 0.102 0.000 1.140 190 I CA 0.777 62.152 61.300 0.125 0.000 1.420 190 I CB 0.832 38.891 38.000 0.099 0.000 1.387 190 I HN 0.373 nan 8.210 nan 0.000 0.553 191 E N 4.323 124.594 120.200 0.119 0.000 2.153 191 E HA 0.019 4.369 4.350 0.000 0.000 0.194 191 E C 0.489 177.071 176.600 -0.030 0.000 0.988 191 E CA 1.073 57.530 56.400 0.095 0.000 0.811 191 E CB 0.166 29.980 29.700 0.190 0.000 0.746 191 E HN 0.776 nan 8.360 nan 0.000 0.466 192 A N -0.076 122.705 122.820 -0.065 0.000 2.539 192 A HA 0.612 4.932 4.320 0.000 0.000 0.296 192 A C -0.811 176.831 177.584 0.096 0.000 1.073 192 A CA -0.808 51.117 52.037 -0.186 0.000 0.700 192 A CB 1.566 20.053 19.000 -0.855 0.000 1.296 192 A HN -0.029 nan 8.150 nan 0.000 0.405 196 S N 1.210 116.916 115.700 0.010 0.000 2.558 196 S HA 0.031 4.502 4.470 0.000 0.000 0.288 196 S C 1.196 175.797 174.600 0.001 0.000 1.318 196 S CA 0.544 58.743 58.200 -0.002 0.000 1.056 196 S CB 0.360 63.568 63.200 0.014 0.000 0.853 196 S HN 0.857 nan 8.310 nan 0.000 0.505 197 N N 3.074 121.766 118.700 -0.012 0.000 2.356 197 N HA 0.298 5.038 4.740 0.000 0.000 0.178 197 N C 0.081 175.596 175.510 0.009 0.000 1.075 197 N CA -0.068 52.989 53.050 0.012 0.000 0.889 197 N CB 0.195 38.687 38.487 0.008 0.000 0.999 197 N HN 0.490 nan 8.380 nan 0.000 0.464 198 A N 0.618 123.425 122.820 -0.023 0.000 2.593 198 A HA 0.627 4.947 4.320 0.000 0.000 0.290 198 A C -2.761 174.760 177.584 -0.104 0.000 1.126 198 A CA -1.444 50.565 52.037 -0.046 0.000 0.695 198 A CB 0.881 19.843 19.000 -0.063 0.000 1.290 198 A HN -0.037 nan 8.150 nan 0.000 0.414 199 P HA 0.345 nan 4.420 nan 0.000 0.273 199 P C 0.295 177.201 177.300 -0.656 0.000 1.258 199 P CA 0.283 63.133 63.100 -0.417 0.000 0.802 199 P CB 0.680 32.185 31.700 -0.325 0.000 1.040 200 S N -1.872 113.038 115.700 -1.318 0.000 4.140 200 S HA 0.552 5.022 4.470 0.000 0.000 0.286 200 S C -0.402 173.671 174.600 -0.877 0.000 1.074 200 S CA 0.033 57.750 58.200 -0.805 0.000 1.289 200 S CB 0.084 63.041 63.200 -0.404 0.000 1.584 200 S HN 0.246 nan 8.310 nan 0.000 0.675 201 S N 0.710 116.268 115.700 -0.237 0.000 2.849 201 S HA 0.187 4.657 4.470 0.000 0.000 0.226 201 S C -0.450 174.455 174.600 0.509 0.000 0.809 201 S CA 0.083 58.414 58.200 0.219 0.000 1.324 201 S CB 0.292 63.576 63.200 0.140 0.000 1.275 201 S HN 0.964 nan 8.310 nan 0.000 0.585 202 T N -0.520 114.272 114.554 0.396 0.000 2.868 202 T HA 0.434 4.784 4.350 0.000 0.000 0.292 202 T C 0.844 175.686 174.700 0.236 0.000 1.028 202 T CA -0.440 61.866 62.100 0.344 0.000 1.059 202 T CB 0.338 69.328 68.868 0.203 0.000 0.991 202 T HN 0.003 nan 8.240 nan 0.000 0.531 203 F N 1.164 120.928 119.950 -0.310 0.000 2.171 203 F HA -0.035 4.492 4.527 0.000 0.000 0.300 203 F C 2.699 178.267 175.800 -0.386 0.000 1.090 203 F CA 1.450 58.961 58.000 -0.814 0.000 1.293 203 F CB -0.950 37.651 39.000 -0.665 0.000 1.013 203 F HN 0.742 nan 8.300 nan 0.000 0.486 204 S N -0.308 115.304 115.700 -0.148 0.000 2.344 204 S HA -0.314 4.156 4.470 0.000 0.000 0.217 204 S C 2.040 176.534 174.600 -0.178 0.000 1.033 204 S CA 1.689 59.755 58.200 -0.223 0.000 1.017 204 S CB -1.298 61.925 63.200 0.038 0.000 0.941 204 S HN 0.607 nan 8.310 nan 0.000 0.430 205 W N 1.076 122.315 121.300 -0.102 0.000 2.290 205 W HA -0.288 4.373 4.660 0.000 0.000 0.318 205 W C 2.043 178.534 176.519 -0.047 0.000 1.248 205 W CA 2.062 59.376 57.345 -0.051 0.000 1.263 205 W CB -1.184 28.285 29.460 0.014 0.000 1.147 205 W HN 0.541 nan 8.180 nan 0.000 0.494 206 Y N 1.182 121.293 120.300 -0.315 0.000 2.114 206 Y HA -0.316 4.235 4.550 0.000 0.000 0.282 206 Y C 2.767 178.441 175.900 -0.377 0.000 1.165 206 Y CA 2.879 60.719 58.100 -0.434 0.000 1.148 206 Y CB -0.961 37.439 38.460 -0.100 0.000 0.972 206 Y HN -0.083 nan 8.280 nan 0.000 0.504 207 S N -0.075 115.398 115.700 -0.377 0.000 2.368 207 S HA -0.222 4.248 4.470 0.000 0.000 0.225 207 S C 2.232 176.690 174.600 -0.237 0.000 1.030 207 S CA 1.098 59.146 58.200 -0.253 0.000 0.999 207 S CB -0.773 62.140 63.200 -0.479 0.000 0.844 207 S HN 0.639 nan 8.310 nan 0.000 0.459 208 A N 1.168 123.784 122.820 -0.341 0.000 1.873 208 A HA -0.081 4.239 4.320 0.000 0.000 0.215 208 A C 2.032 179.424 177.584 -0.320 0.000 1.186 208 A CA 1.755 53.627 52.037 -0.276 0.000 0.616 208 A CB -0.605 18.267 19.000 -0.213 0.000 0.823 208 A HN 0.428 nan 8.150 nan 0.000 0.442 209 E N -0.440 119.365 120.200 -0.657 0.000 2.150 209 E HA -0.149 4.202 4.350 0.000 0.000 0.193 209 E C 1.413 177.551 176.600 -0.770 0.000 0.985 209 E CA 1.309 57.230 56.400 -0.799 0.000 0.814 209 E CB -0.207 28.624 29.700 -1.449 0.000 0.752 209 E HN 0.730 nan 8.360 nan 0.000 0.466 210 H N -2.155 116.507 119.070 -0.681 0.000 2.652 210 H HA 0.163 4.720 4.556 0.000 0.000 0.274 210 H C 0.087 174.832 175.328 -0.971 0.000 1.021 210 H CA 0.327 55.905 56.048 -0.784 0.000 1.187 210 H CB 0.585 29.692 29.762 -1.092 0.000 1.505 210 H HN 0.240 nan 8.280 nan 0.000 0.530 211 Y N -0.896 119.239 120.300 -0.275 0.000 2.710 211 Y HA 0.377 4.927 4.550 0.000 0.000 0.278 211 Y C 1.240 176.835 175.900 -0.508 0.000 1.014 211 Y CA 0.163 58.027 58.100 -0.393 0.000 1.227 211 Y CB 0.745 38.873 38.460 -0.554 0.000 1.408 211 Y HN 0.084 nan 8.280 nan 0.000 0.580 212 A N 0.775 123.385 122.820 -0.349 0.000 2.791 212 A HA -0.005 4.315 4.320 0.000 0.000 0.292 212 A C 0.481 177.888 177.584 -0.295 0.000 1.487 212 A CA 0.684 52.457 52.037 -0.441 0.000 0.760 212 A CB -1.837 16.626 19.000 -0.895 0.000 1.031 212 A HN 0.777 nan 8.150 nan 0.000 0.503 213 A N -0.362 122.304 122.820 -0.256 0.000 2.301 213 A HA 0.659 4.979 4.320 0.000 0.000 0.312 213 A C 0.312 177.768 177.584 -0.215 0.000 1.182 213 A CA -0.323 51.575 52.037 -0.232 0.000 0.826 213 A CB 0.346 19.218 19.000 -0.214 0.000 1.134 213 A HN 0.679 nan 8.150 nan 0.000 0.501 214 Q N 0.964 120.572 119.800 -0.320 0.000 2.320 214 Q HA 0.380 4.721 4.340 0.000 0.000 0.262 214 Q C 0.066 175.867 176.000 -0.331 0.000 1.225 214 Q CA 0.765 56.307 55.803 -0.435 0.000 0.916 214 Q CB 0.154 28.358 28.738 -0.890 0.000 1.417 214 Q HN 0.780 nan 8.270 nan 0.000 0.462 215 A N 3.516 126.234 122.820 -0.171 0.000 2.350 215 A HA 0.851 5.172 4.320 0.000 0.000 0.324 215 A C -1.037 176.541 177.584 -0.011 0.000 1.118 215 A CA -0.599 51.402 52.037 -0.060 0.000 0.783 215 A CB 0.984 19.932 19.000 -0.087 0.000 1.236 215 A HN 0.643 nan 8.150 nan 0.000 0.457 216 L N 0.119 121.381 121.223 0.066 0.000 2.341 216 L HA 0.697 5.037 4.340 0.000 0.000 0.254 216 L C -0.435 176.525 176.870 0.149 0.000 1.040 216 L CA -0.686 54.213 54.840 0.097 0.000 0.837 216 L CB 2.730 44.856 42.059 0.112 0.000 1.425 216 L HN 0.630 nan 8.230 nan 0.000 0.414 217 T N 2.206 116.845 114.554 0.141 0.000 2.965 217 T HA 0.570 4.920 4.350 0.000 0.000 0.306 217 T C -0.804 173.957 174.700 0.102 0.000 0.991 217 T CA -0.381 61.824 62.100 0.176 0.000 1.001 217 T CB 0.661 69.613 68.868 0.140 0.000 0.984 217 T HN 0.234 nan 8.240 nan 0.000 0.446 218 L N 3.168 124.440 121.223 0.083 0.000 2.282 218 L HA 0.571 4.911 4.340 0.000 0.000 0.288 218 L C 0.470 177.250 176.870 -0.150 0.000 1.033 218 L CA -0.833 53.963 54.840 -0.073 0.000 0.807 218 L CB 1.189 43.178 42.059 -0.117 0.000 1.209 218 L HN 0.436 nan 8.230 nan 0.000 0.423 219 E N 5.510 125.479 120.200 -0.384 0.000 2.042 219 E HA 0.329 4.679 4.350 0.000 0.000 0.260 219 E C -0.905 175.433 176.600 -0.436 0.000 0.975 219 E CA -0.347 55.799 56.400 -0.424 0.000 0.799 219 E CB 1.245 30.502 29.700 -0.739 0.000 1.131 219 E HN 0.506 nan 8.360 nan 0.000 0.423 220 L N 1.720 122.757 121.223 -0.309 0.000 2.281 220 L HA 0.387 4.727 4.340 0.000 0.000 0.285 220 L C 1.198 177.853 176.870 -0.358 0.000 1.074 220 L CA -0.237 54.422 54.840 -0.302 0.000 0.817 220 L CB 0.500 42.395 42.059 -0.275 0.000 1.168 220 L HN 0.621 nan 8.230 nan 0.000 0.434 221 G N 2.818 111.198 108.800 -0.702 0.000 2.668 221 G HA2 -0.282 3.678 3.960 0.000 0.000 0.266 221 G HA3 -0.282 3.678 3.960 0.000 0.000 0.266 221 G C -0.474 174.125 174.900 -0.503 0.000 1.328 221 G CA -0.092 44.317 45.100 -1.151 0.000 0.911 221 G HN 0.715 nan 8.290 nan 0.000 0.567 222 Q N -1.688 117.926 119.800 -0.310 0.000 2.166 222 Q HA 0.574 4.914 4.340 0.000 0.000 0.226 222 Q C 0.721 176.683 176.000 -0.063 0.000 0.989 222 Q CA -0.218 55.509 55.803 -0.126 0.000 0.966 222 Q CB 1.465 30.175 28.738 -0.048 0.000 1.173 222 Q HN 1.271 nan 8.270 nan 0.000 0.509 223 V N 0.220 120.116 119.914 -0.029 0.000 2.267 223 V HA 0.623 4.743 4.120 0.000 0.000 0.254 223 V C -0.124 175.966 176.094 -0.008 0.000 1.144 223 V CA -0.410 61.884 62.300 -0.010 0.000 0.992 223 V CB -0.597 31.229 31.823 0.006 0.000 1.199 223 V HN 0.653 nan 8.190 nan 0.000 0.493 224 A N 4.942 127.759 122.820 -0.006 0.000 2.257 224 A HA 0.853 5.173 4.320 0.000 0.000 0.289 224 A C 0.482 178.052 177.584 -0.023 0.000 1.095 224 A CA -0.886 51.150 52.037 -0.002 0.000 0.836 224 A CB 0.541 19.552 19.000 0.017 0.000 1.111 224 A HN 0.814 nan 8.150 nan 0.000 0.497 225 R N -0.452 120.032 120.500 -0.026 0.000 2.543 225 R HA 0.387 4.727 4.340 0.000 0.000 0.277 225 R C -0.785 175.479 176.300 -0.059 0.000 1.074 225 R CA -0.449 55.615 56.100 -0.060 0.000 1.076 225 R CB -0.335 29.940 30.300 -0.041 0.000 0.993 225 R HN 0.486 nan 8.270 nan 0.000 0.459 226 L N 2.721 123.884 121.223 -0.100 0.000 2.776 226 L HA -0.028 4.312 4.340 0.000 0.000 0.283 226 L C 1.653 178.511 176.870 -0.019 0.000 1.194 226 L CA 1.834 56.631 54.840 -0.071 0.000 0.947 226 L CB -1.010 40.997 42.059 -0.086 0.000 1.255 226 L HN 0.964 nan 8.230 nan 0.000 0.481 227 G N 1.371 110.167 108.800 -0.007 0.000 3.141 227 G HA2 -0.270 3.690 3.960 0.000 0.000 0.205 227 G HA3 -0.270 3.690 3.960 0.000 0.000 0.205 227 G C 0.908 175.818 174.900 0.016 0.000 1.924 227 G CA 0.086 45.194 45.100 0.014 0.000 1.573 227 G HN 0.460 nan 8.290 nan 0.000 0.591 228 E N 1.965 122.173 120.200 0.014 0.000 2.217 228 E HA -0.172 4.178 4.350 0.000 0.000 0.219 228 E C 1.110 177.732 176.600 0.036 0.000 1.070 228 E CA 1.212 57.626 56.400 0.023 0.000 0.889 228 E CB -0.540 29.172 29.700 0.020 0.000 0.768 228 E HN 0.621 nan 8.360 nan 0.000 0.465 229 N N 1.371 120.091 118.700 0.033 0.000 2.068 229 N HA -0.155 4.585 4.740 0.000 0.000 0.290 229 N C -0.298 175.254 175.510 0.071 0.000 1.372 229 N CA 0.244 53.326 53.050 0.054 0.000 0.863 229 N CB 0.095 38.600 38.487 0.031 0.000 1.174 229 N HN 0.047 nan 8.380 nan 0.000 0.494 230 L N 4.668 125.950 121.223 0.100 0.000 2.448 230 L HA 0.045 4.385 4.340 0.000 0.000 0.278 230 L C 0.994 177.928 176.870 0.106 0.000 1.201 230 L CA -0.034 54.857 54.840 0.086 0.000 1.036 230 L CB -0.225 41.875 42.059 0.069 0.000 1.325 230 L HN 0.400 nan 8.230 nan 0.000 0.441 231 L N 2.155 123.432 121.223 0.090 0.000 2.263 231 L HA -0.219 4.121 4.340 0.000 0.000 0.216 231 L C 1.746 178.682 176.870 0.110 0.000 1.111 231 L CA 1.223 56.128 54.840 0.107 0.000 0.773 231 L CB -0.874 41.232 42.059 0.079 0.000 0.906 231 L HN 0.553 nan 8.230 nan 0.000 0.439 232 D N -0.336 120.111 120.400 0.080 0.000 2.133 232 D HA -0.203 4.438 4.640 0.000 0.000 0.195 232 D C 2.284 178.626 176.300 0.071 0.000 0.997 232 D CA 1.174 55.212 54.000 0.063 0.000 0.840 232 D CB -0.182 40.640 40.800 0.037 0.000 0.947 232 D HN 0.373 nan 8.370 nan 0.000 0.452 233 R N -0.009 120.536 120.500 0.076 0.000 2.115 233 R HA 0.063 4.403 4.340 0.000 0.000 0.226 233 R C 1.693 178.102 176.300 0.182 0.000 1.100 233 R CA 0.399 56.540 56.100 0.069 0.000 0.980 233 R CB -0.210 30.070 30.300 -0.033 0.000 0.875 233 R HN 0.264 nan 8.270 nan 0.000 0.445 234 L N 1.848 123.206 121.223 0.225 0.000 2.715 234 L HA 0.053 4.394 4.340 0.000 0.000 0.238 234 L C 1.955 178.984 176.870 0.265 0.000 1.212 234 L CA -0.278 54.740 54.840 0.297 0.000 1.017 234 L CB -0.124 42.129 42.059 0.322 0.000 1.269 234 L HN 0.184 nan 8.230 nan 0.000 0.452 235 L N 0.827 122.153 121.223 0.172 0.000 1.988 235 L HA -0.176 4.164 4.340 0.000 0.000 0.207 235 L C 2.624 179.528 176.870 0.056 0.000 1.071 235 L CA 2.212 57.112 54.840 0.100 0.000 0.744 235 L CB -0.540 41.558 42.059 0.065 0.000 0.893 235 L HN 0.390 nan 8.230 nan 0.000 0.433 236 A N -0.338 122.522 122.820 0.066 0.000 1.908 236 A HA -0.310 4.010 4.320 0.000 0.000 0.218 236 A C 2.148 179.773 177.584 0.068 0.000 1.181 236 A CA 1.838 53.865 52.037 -0.016 0.000 0.627 236 A CB -1.077 17.852 19.000 -0.117 0.000 0.818 236 A HN 0.536 nan 8.150 nan 0.000 0.445 237 F N 1.372 121.357 119.950 0.059 0.000 2.069 237 F HA -0.226 4.301 4.527 0.000 0.000 0.298 237 F C 1.852 177.749 175.800 0.162 0.000 1.113 237 F CA 2.230 60.297 58.000 0.112 0.000 1.214 237 F CB -0.874 38.239 39.000 0.187 0.000 0.978 237 F HN 0.410 nan 8.300 nan 0.000 0.474 238 D N -0.127 120.286 120.400 0.021 0.000 2.158 238 D HA -0.229 4.411 4.640 0.000 0.000 0.197 238 D C 2.078 178.305 176.300 -0.122 0.000 0.995 238 D CA 1.630 55.644 54.000 0.024 0.000 0.846 238 D CB -0.202 40.716 40.800 0.197 0.000 0.941 238 D HN 0.288 nan 8.370 nan 0.000 0.456 239 L N 0.652 121.771 121.223 -0.174 0.000 2.044 239 L HA 0.210 4.550 4.340 0.000 0.000 0.205 239 L C 1.596 178.300 176.870 -0.276 0.000 1.075 239 L CA 1.009 55.685 54.840 -0.273 0.000 0.747 239 L CB -1.140 40.648 42.059 -0.452 0.000 0.903 239 L HN 0.098 nan 8.230 nan 0.000 0.435 243 D N 1.596 121.839 120.400 -0.262 0.000 2.178 243 D HA -0.100 4.540 4.640 0.000 0.000 0.202 243 D C 1.722 177.893 176.300 -0.216 0.000 0.974 243 D CA 0.971 54.846 54.000 -0.207 0.000 0.841 243 D CB 0.221 40.985 40.800 -0.060 0.000 0.953 243 D HN 0.009 nan 8.370 nan 0.000 0.478 244 L N 1.598 122.708 121.223 -0.187 0.000 2.083 244 L HA -0.092 4.248 4.340 0.000 0.000 0.209 244 L C 2.230 178.877 176.870 -0.372 0.000 1.083 244 L CA 1.224 55.903 54.840 -0.269 0.000 0.752 244 L CB -0.408 41.455 42.059 -0.325 0.000 0.899 244 L HN 0.084 nan 8.230 nan 0.000 0.433 245 I N -3.602 116.749 120.570 -0.364 0.000 2.852 245 I HA 0.003 4.173 4.170 0.000 0.000 0.264 245 I C 2.120 178.066 176.117 -0.286 0.000 1.179 245 I CA 1.036 62.149 61.300 -0.311 0.000 1.480 245 I CB -0.532 37.320 38.000 -0.246 0.000 1.111 245 I HN 0.291 nan 8.210 nan 0.000 0.441 246 S N 1.278 116.763 115.700 -0.358 0.000 2.527 246 S HA -0.013 4.457 4.470 0.000 0.000 0.222 246 S C 1.596 175.963 174.600 -0.389 0.000 0.985 246 S CA 0.381 58.313 58.200 -0.446 0.000 0.921 246 S CB -0.426 62.295 63.200 -0.798 0.000 0.772 246 S HN 0.656 nan 8.310 nan 0.000 0.529 247 R N 0.818 121.138 120.500 -0.300 0.000 4.000 247 R HA -0.264 4.076 4.340 0.000 0.000 0.348 247 R C -0.478 175.781 176.300 -0.069 0.000 1.204 247 R CA 1.659 57.650 56.100 -0.182 0.000 0.987 247 R CB -2.310 27.902 30.300 -0.146 0.000 1.446 247 R HN 0.922 nan 8.270 nan 0.000 0.555 248 H N -1.690 117.333 119.070 -0.079 0.000 2.824 248 H HA 0.547 5.103 4.556 0.000 0.000 0.345 248 H C -0.616 174.685 175.328 -0.046 0.000 1.252 248 H CA -0.805 55.208 56.048 -0.057 0.000 1.246 248 H CB 0.230 29.958 29.762 -0.056 0.000 1.908 248 H HN -0.018 nan 8.280 nan 0.000 0.601 249 K N 1.922 122.457 120.400 0.226 0.000 2.587 249 K HA -0.087 4.233 4.320 0.000 0.000 0.252 249 K C -2.264 174.414 176.600 0.132 0.000 1.092 249 K CA 0.004 56.349 56.287 0.096 0.000 1.135 249 K CB -0.855 31.605 32.500 -0.066 0.000 0.921 249 K HN 0.662 nan 8.250 nan 0.000 0.504 250 P HA 0.082 nan 4.420 nan 0.000 0.268 250 P C -0.526 176.845 177.300 0.119 0.000 1.541 250 P CA -0.108 63.060 63.100 0.113 0.000 1.093 250 P CB 1.033 32.785 31.700 0.087 0.000 1.551 251 E N 1.304 121.580 120.200 0.127 0.000 2.358 251 E HA -0.099 4.251 4.350 0.000 0.000 0.195 251 E C 0.764 177.460 176.600 0.159 0.000 1.010 251 E CA 0.530 56.989 56.400 0.099 0.000 0.856 251 E CB -0.025 29.696 29.700 0.036 0.000 0.795 251 E HN 0.717 nan 8.360 nan 0.000 0.504 252 H N -2.558 116.500 119.070 -0.020 0.000 2.676 252 H HA 0.481 5.037 4.556 0.001 0.000 0.352 252 H C -0.490 174.846 175.328 0.014 0.000 1.193 252 H CA -1.297 54.742 56.048 -0.015 0.000 1.243 252 H CB 0.937 30.666 29.762 -0.054 0.000 1.751 252 H HN -0.143 nan 8.280 nan 0.000 0.567 253 L N 2.839 124.025 121.223 -0.062 0.000 2.367 253 L HA 0.254 4.594 4.340 0.000 0.000 0.275 253 L C -1.907 174.911 176.870 -0.087 0.000 1.129 253 L CA -1.710 53.084 54.840 -0.078 0.000 0.839 253 L CB 0.936 43.005 42.059 0.018 0.000 1.133 253 L HN 0.604 nan 8.230 nan 0.000 0.453 254 P HA 0.376 nan 4.420 nan 0.000 0.297 254 P C -1.104 176.187 177.300 -0.014 0.000 1.307 254 P CA -0.747 62.365 63.100 0.020 0.000 0.773 254 P CB 1.347 33.020 31.700 -0.045 0.000 1.265 255 R N 0.037 120.499 120.500 -0.062 0.000 2.523 255 R HA 0.276 4.616 4.340 0.000 0.000 0.278 255 R C -0.602 175.654 176.300 -0.075 0.000 1.150 255 R CA -0.989 55.023 56.100 -0.147 0.000 0.987 255 R CB 1.061 31.145 30.300 -0.360 0.000 1.232 255 R HN 0.348 nan 8.270 nan 0.000 0.424 256 K N 0.711 121.086 120.400 -0.041 0.000 2.591 256 K HA -0.003 4.317 4.320 0.000 0.000 0.280 256 K C 0.169 176.754 176.600 -0.026 0.000 0.964 256 K CA 0.696 56.973 56.287 -0.016 0.000 1.014 256 K CB 0.298 32.791 32.500 -0.012 0.000 0.877 256 K HN 0.459 nan 8.250 nan 0.000 0.502 257 S N 1.453 117.146 115.700 -0.013 0.000 2.537 257 S HA 0.557 5.028 4.470 0.000 0.000 0.301 257 S C -0.179 174.384 174.600 -0.062 0.000 1.092 257 S CA -0.745 57.441 58.200 -0.024 0.000 1.048 257 S CB 0.637 63.841 63.200 0.006 0.000 1.053 257 S HN 0.396 nan 8.310 nan 0.000 0.501 261 R N 1.481 122.036 120.500 0.092 0.000 2.538 261 R HA 0.738 5.078 4.340 0.000 0.000 0.292 261 R C -1.894 174.384 176.300 -0.037 0.000 1.008 261 R CA -0.740 55.306 56.100 -0.091 0.000 0.896 261 R CB 1.601 31.760 30.300 -0.236 0.000 1.187 261 R HN 0.514 nan 8.270 nan 0.000 0.440 262 V N 3.824 123.703 119.914 -0.057 0.000 2.509 262 V HA -0.064 4.056 4.120 0.000 0.000 0.297 262 V C 1.370 177.450 176.094 -0.024 0.000 1.014 262 V CA 0.678 62.948 62.300 -0.049 0.000 1.127 262 V CB 1.130 32.923 31.823 -0.050 0.000 0.925 262 V HN 0.947 nan 8.190 nan 0.000 0.480 263 S N 4.900 120.594 115.700 -0.011 0.000 2.388 263 S HA 0.126 4.596 4.470 0.000 0.000 0.223 263 S C 0.708 175.323 174.600 0.025 0.000 1.034 263 S CA 0.598 58.810 58.200 0.020 0.000 0.963 263 S CB 0.041 63.263 63.200 0.036 0.000 0.827 263 S HN 0.925 nan 8.310 nan 0.000 0.481 264 R N -0.597 119.912 120.500 0.014 0.000 3.033 264 R HA 0.193 4.533 4.340 0.000 0.000 0.284 264 R C -1.344 174.964 176.300 0.014 0.000 0.997 264 R CA -0.593 55.520 56.100 0.022 0.000 0.851 264 R CB 0.187 30.515 30.300 0.048 0.000 1.297 264 R HN 0.084 nan 8.270 nan 0.000 0.518 265 T N 0.603 115.165 114.554 0.014 0.000 2.928 265 T HA 0.548 4.898 4.350 0.000 0.000 0.284 265 T C 0.156 174.898 174.700 0.069 0.000 1.008 265 T CA -0.861 61.247 62.100 0.014 0.000 1.057 265 T CB 0.541 69.400 68.868 -0.015 0.000 1.018 265 T HN 0.426 nan 8.240 nan 0.000 0.493 266 I N 6.044 126.680 120.570 0.109 0.000 2.802 266 I HA 0.203 4.374 4.170 0.000 0.000 0.307 266 I C 0.588 176.820 176.117 0.191 0.000 1.232 266 I CA -0.544 60.880 61.300 0.208 0.000 1.060 266 I CB -0.005 38.189 38.000 0.324 0.000 1.866 266 I HN 0.519 nan 8.210 nan 0.000 0.568 267 V N 1.886 121.851 119.914 0.086 0.000 2.529 267 V HA 0.294 4.414 4.120 0.000 0.000 0.292 267 V C 0.812 176.863 176.094 -0.071 0.000 1.028 267 V CA -0.599 61.708 62.300 0.011 0.000 1.074 267 V CB 0.746 32.557 31.823 -0.019 0.000 0.958 267 V HN 0.651 nan 8.190 nan 0.000 0.481 268 R N 3.607 123.972 120.500 -0.225 0.000 2.594 268 R HA 0.358 4.699 4.340 0.000 0.000 0.272 268 R C -0.013 176.084 176.300 -0.338 0.000 1.074 268 R CA -0.571 55.167 56.100 -0.603 0.000 1.105 268 R CB 0.802 30.549 30.300 -0.921 0.000 1.008 268 R HN 0.800 nan 8.270 nan 0.000 0.472 269 L N 1.743 122.783 121.223 -0.305 0.000 2.953 269 L HA 0.197 4.538 4.340 0.000 0.000 0.258 269 L C 0.866 177.708 176.870 -0.047 0.000 1.100 269 L CA 0.574 55.333 54.840 -0.135 0.000 0.971 269 L CB -1.106 40.904 42.059 -0.081 0.000 1.474 269 L HN 0.725 nan 8.230 nan 0.000 0.540 270 H N -0.187 118.771 119.070 -0.186 0.000 2.994 270 H HA 0.204 4.760 4.556 0.000 0.000 0.276 270 H C -0.015 175.249 175.328 -0.107 0.000 1.575 270 H CA -0.447 55.540 56.048 -0.102 0.000 1.583 270 H CB 2.378 32.120 29.762 -0.033 0.000 1.735 270 H HN -0.051 nan 8.280 nan 0.000 0.901 271 D N -0.690 119.499 120.400 -0.352 0.000 2.422 271 D HA -0.055 4.585 4.640 0.000 0.000 0.218 271 D C -0.029 176.123 176.300 -0.247 0.000 1.047 271 D CA 0.293 54.127 54.000 -0.277 0.000 0.885 271 D CB 0.345 40.989 40.800 -0.260 0.000 1.035 271 D HN 0.358 nan 8.370 nan 0.000 0.502 272 D N 0.522 120.687 120.400 -0.391 0.000 2.801 272 D HA 0.049 4.689 4.640 0.000 0.000 0.232 272 D C -0.946 175.352 176.300 -0.003 0.000 1.128 272 D CA -0.254 53.644 54.000 -0.170 0.000 1.003 272 D CB -0.687 40.017 40.800 -0.160 0.000 1.110 272 D HN -0.129 nan 8.370 nan 0.000 0.477 273 F N 1.193 121.014 119.950 -0.214 0.000 2.399 273 F HA 0.440 4.967 4.527 0.000 0.000 0.334 273 F C 0.074 175.664 175.800 -0.351 0.000 1.097 273 F CA -0.828 57.018 58.000 -0.256 0.000 1.076 273 F CB 1.218 40.072 39.000 -0.244 0.000 1.162 273 F HN -0.054 nan 8.300 nan 0.000 0.495 274 D N 3.393 123.279 120.400 -0.856 0.000 2.706 274 D HA 0.298 4.938 4.640 0.000 0.000 0.227 274 D C -1.559 174.227 176.300 -0.856 0.000 1.233 274 D CA -0.230 53.300 54.000 -0.785 0.000 0.768 274 D CB 1.130 41.604 40.800 -0.543 0.000 1.490 274 D HN 0.105 nan 8.370 nan 0.000 0.458 275 F N 0.835 120.441 119.950 -0.574 0.000 2.585 275 F HA 0.552 5.079 4.527 0.000 0.000 0.350 275 F C 1.557 176.923 175.800 -0.725 0.000 1.074 275 F CA -0.884 56.674 58.000 -0.737 0.000 1.032 275 F CB 0.862 39.198 39.000 -1.106 0.000 1.330 275 F HN 0.191 nan 8.300 nan 0.000 0.495 276 R N 0.124 120.218 120.500 -0.678 0.000 2.586 276 R HA 0.304 4.645 4.340 0.000 0.000 0.306 276 R C -1.646 174.540 176.300 -0.190 0.000 1.079 276 R CA 0.081 55.977 56.100 -0.341 0.000 1.083 276 R CB -0.482 29.725 30.300 -0.154 0.000 1.306 276 R HN 0.428 nan 8.270 nan 0.000 0.567 277 F N -4.819 115.200 119.950 0.115 0.000 2.685 277 F HA 0.540 5.067 4.527 0.000 0.000 0.315 277 F C 0.748 176.599 175.800 0.084 0.000 1.126 277 F CA -1.373 56.679 58.000 0.086 0.000 0.950 277 F CB 0.634 39.676 39.000 0.070 0.000 1.360 277 F HN -0.211 nan 8.300 nan 0.000 0.469 278 S N -0.523 115.382 115.700 0.341 0.000 2.566 278 S HA 0.246 4.716 4.470 0.000 0.000 0.166 278 S C 0.041 174.773 174.600 0.221 0.000 0.811 278 S CA 0.693 59.025 58.200 0.219 0.000 0.940 278 S CB -0.041 63.237 63.200 0.130 0.000 0.768 278 S HN 0.751 nan 8.310 nan 0.000 0.534 279 D N 0.148 120.626 120.400 0.130 0.000 2.345 279 D HA 0.135 4.775 4.640 0.000 0.000 0.290 279 D C -0.165 176.146 176.300 0.018 0.000 1.107 279 D CA 0.163 54.208 54.000 0.075 0.000 0.836 279 D CB -0.225 40.612 40.800 0.061 0.000 1.406 279 D HN 0.188 nan 8.370 nan 0.000 0.532 280 D N 1.346 121.764 120.400 0.030 0.000 2.378 280 D HA -0.031 4.610 4.640 0.000 0.000 0.227 280 D C 0.858 177.129 176.300 -0.048 0.000 1.012 280 D CA 0.187 54.189 54.000 0.003 0.000 0.905 280 D CB 0.348 41.163 40.800 0.026 0.000 0.895 280 D HN 0.062 nan 8.370 nan 0.000 0.532 281 V N 1.496 121.344 119.914 -0.109 0.000 2.415 281 V HA 0.009 4.129 4.120 0.000 0.000 0.267 281 V C 0.214 176.135 176.094 -0.289 0.000 1.042 281 V CA -0.344 61.778 62.300 -0.297 0.000 1.000 281 V CB 0.145 31.513 31.823 -0.758 0.000 1.015 281 V HN -0.011 nan 8.190 nan 0.000 0.478 282 E N 5.418 125.481 120.200 -0.228 0.000 2.349 282 E HA 0.274 4.624 4.350 0.000 0.000 0.262 282 E C -0.156 176.306 176.600 -0.230 0.000 1.088 282 E CA -0.594 55.702 56.400 -0.173 0.000 0.899 282 E CB 0.562 30.198 29.700 -0.107 0.000 1.044 282 E HN 0.708 nan 8.360 nan 0.000 0.420 283 N N 0.868 119.475 118.700 -0.155 0.000 2.453 283 N HA -0.001 4.740 4.740 0.000 0.000 0.253 283 N C -0.193 175.284 175.510 -0.054 0.000 1.252 283 N CA 0.429 53.343 53.050 -0.225 0.000 0.917 283 N CB 0.157 38.551 38.487 -0.156 0.000 1.117 283 N HN 0.500 nan 8.380 nan 0.000 0.442 284 F N -2.092 117.615 119.950 -0.405 0.000 3.018 284 F HA -0.222 4.305 4.527 0.000 0.000 0.287 284 F C 0.417 175.997 175.800 -0.366 0.000 0.813 284 F CA 0.284 58.053 58.000 -0.385 0.000 1.209 284 F CB -2.575 36.281 39.000 -0.240 0.000 1.321 284 F HN 0.252 nan 8.300 nan 0.000 0.477 285 T N 1.416 115.745 114.554 -0.376 0.000 2.848 285 T HA 0.546 4.896 4.350 0.000 0.000 0.283 285 T C 0.766 174.956 174.700 -0.849 0.000 0.919 285 T CA 0.370 62.162 62.100 -0.513 0.000 1.071 285 T CB 0.220 68.751 68.868 -0.562 0.000 0.912 285 T HN 0.557 nan 8.240 nan 0.000 0.570 286 A N 4.078 126.587 122.820 -0.518 0.000 2.466 286 A HA 0.653 4.973 4.320 0.000 0.000 0.238 286 A C -0.195 177.062 177.584 -0.545 0.000 1.074 286 A CA 0.015 51.797 52.037 -0.423 0.000 0.774 286 A CB 0.109 19.039 19.000 -0.115 0.000 1.015 286 A HN 0.743 nan 8.150 nan 0.000 0.498 290 G N 2.866 111.731 108.800 0.107 0.000 3.609 290 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 290 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 290 G C -0.066 174.843 174.900 0.016 0.000 0.951 290 G CA 0.003 45.147 45.100 0.074 0.000 0.867 290 G HN 0.399 nan 8.290 nan 0.000 0.478 291 E N 1.285 121.489 120.200 0.007 0.000 2.242 291 E HA 0.589 4.940 4.350 0.000 0.000 0.275 291 E C 0.072 176.567 176.600 -0.175 0.000 1.002 291 E CA -0.466 55.907 56.400 -0.045 0.000 0.841 291 E CB 1.860 31.575 29.700 0.024 0.000 1.109 291 E HN 0.861 nan 8.360 nan 0.000 0.394 292 V N 2.425 122.201 119.914 -0.229 0.000 2.495 292 V HA 0.514 4.635 4.120 0.000 0.000 0.298 292 V C 0.037 175.883 176.094 -0.413 0.000 1.031 292 V CA -0.763 61.300 62.300 -0.394 0.000 0.871 292 V CB 1.054 32.708 31.823 -0.283 0.000 0.988 292 V HN 0.699 nan 8.190 nan 0.000 0.432 293 F N 1.898 121.597 119.950 -0.419 0.000 2.713 293 F HA 0.860 5.387 4.527 0.000 0.000 0.294 293 F C 0.766 176.358 175.800 -0.347 0.000 1.152 293 F CA -1.030 56.680 58.000 -0.483 0.000 1.385 293 F CB -0.500 38.127 39.000 -0.622 0.000 0.981 293 F HN 1.176 nan 8.300 nan 0.000 0.514 294 G N 0.517 109.186 108.800 -0.218 0.000 3.101 294 G HA2 -0.014 3.947 3.960 0.000 0.000 0.672 294 G HA3 -0.014 3.947 3.960 0.000 0.000 0.672 294 G C -0.625 174.139 174.900 -0.228 0.000 1.331 294 G CA -0.658 44.308 45.100 -0.223 0.000 0.925 294 G HN 0.812 nan 8.290 nan 0.000 0.596 295 H N 0.825 119.769 119.070 -0.211 0.000 2.053 295 H HA 0.729 5.285 4.556 0.000 0.000 0.322 295 H C 0.339 175.602 175.328 -0.108 0.000 1.833 295 H CA 0.154 56.111 56.048 -0.152 0.000 1.406 295 H CB 0.984 30.681 29.762 -0.107 0.000 1.707 295 H HN 0.393 nan 8.280 nan 0.000 0.576 296 D N -2.072 118.412 120.400 0.141 0.000 2.881 296 D HA 0.114 4.754 4.640 0.000 0.000 0.325 296 D C 1.325 177.749 176.300 0.208 0.000 1.621 296 D CA 0.504 54.627 54.000 0.205 0.000 0.785 296 D CB -0.169 40.817 40.800 0.310 0.000 1.233 296 D HN 0.917 nan 8.370 nan 0.000 0.447 297 G N 1.143 110.048 108.800 0.175 0.000 2.623 297 G HA2 -0.464 3.496 3.960 0.000 0.000 0.241 297 G HA3 -0.464 3.496 3.960 0.000 0.000 0.241 297 G C 0.904 175.894 174.900 0.149 0.000 1.114 297 G CA 1.252 46.450 45.100 0.164 0.000 0.682 297 G HN 0.525 nan 8.290 nan 0.000 0.524 298 D N -0.336 120.158 120.400 0.156 0.000 2.799 298 D HA 0.229 4.869 4.640 0.000 0.000 0.267 298 D C 0.904 177.238 176.300 0.057 0.000 1.468 298 D CA 0.847 54.898 54.000 0.086 0.000 1.077 298 D CB 0.136 40.971 40.800 0.059 0.000 1.065 298 D HN 0.190 nan 8.370 nan 0.000 0.359 299 K N 1.014 121.452 120.400 0.064 0.000 2.235 299 K HA 0.315 4.635 4.320 0.000 0.000 0.266 299 K C -2.405 174.225 176.600 0.050 0.000 0.980 299 K CA -2.229 54.082 56.287 0.040 0.000 0.849 299 K CB 1.636 34.156 32.500 0.033 0.000 1.098 299 K HN 0.120 nan 8.250 nan 0.000 0.445 300 P HA 0.115 nan 4.420 nan 0.000 0.302 300 P C -0.270 176.979 177.300 -0.084 0.000 1.301 300 P CA -0.223 62.865 63.100 -0.021 0.000 0.770 300 P CB 0.761 32.417 31.700 -0.073 0.000 1.458 304 K N 1.494 121.848 120.400 -0.077 0.000 2.107 304 K HA -0.197 4.123 4.320 0.000 0.000 0.211 304 K C 0.591 177.056 176.600 -0.226 0.000 1.049 304 K CA 2.290 58.501 56.287 -0.126 0.000 0.927 304 K CB -0.114 32.391 32.500 0.008 0.000 0.714 304 K HN 0.844 nan 8.250 nan 0.000 0.452 305 N N -0.438 118.210 118.700 -0.087 0.000 2.741 305 N HA 0.108 4.848 4.740 0.000 0.000 0.310 305 N C -1.121 174.434 175.510 0.076 0.000 1.295 305 N CA -0.761 52.315 53.050 0.043 0.000 0.893 305 N CB 1.175 39.724 38.487 0.103 0.000 1.247 305 N HN 0.001 nan 8.380 nan 0.000 0.596 306 E N -0.080 120.233 120.200 0.187 0.000 1.998 306 E HA 0.289 4.639 4.350 0.000 0.000 0.257 306 E C 0.037 176.715 176.600 0.129 0.000 1.038 306 E CA -0.203 56.301 56.400 0.174 0.000 0.869 306 E CB 0.210 30.020 29.700 0.184 0.000 1.135 306 E HN 0.875 nan 8.360 nan 0.000 0.430 307 G N 3.184 112.060 108.800 0.126 0.000 2.273 307 G HA2 -0.236 3.725 3.960 0.000 0.000 0.162 307 G HA3 -0.236 3.725 3.960 0.000 0.000 0.162 307 G C 0.172 175.132 174.900 0.101 0.000 1.006 307 G CA -0.627 44.536 45.100 0.104 0.000 0.704 307 G HN 0.481 nan 8.290 nan 0.000 0.487 308 E N 1.473 121.747 120.200 0.123 0.000 2.672 308 E HA 0.390 4.740 4.350 0.000 0.000 0.234 308 E C 0.983 177.625 176.600 0.070 0.000 1.162 308 E CA 0.349 56.819 56.400 0.117 0.000 0.952 308 E CB -0.122 29.665 29.700 0.145 0.000 0.987 308 E HN 0.686 nan 8.360 nan 0.000 0.507 309 A N 4.885 127.679 122.820 -0.043 0.000 2.322 309 A HA 0.423 4.743 4.320 0.000 0.000 0.269 309 A C -0.128 177.271 177.584 -0.308 0.000 1.094 309 A CA -0.570 51.324 52.037 -0.238 0.000 0.807 309 A CB 0.661 19.533 19.000 -0.213 0.000 1.047 309 A HN 0.775 nan 8.150 nan 0.000 0.487 310 I N 1.368 121.683 120.570 -0.424 0.000 2.607 310 I HA 0.674 4.844 4.170 0.000 0.000 0.305 310 I C -1.023 174.762 176.117 -0.553 0.000 0.995 310 I CA -0.604 60.446 61.300 -0.417 0.000 1.148 310 I CB 1.758 39.525 38.000 -0.389 0.000 1.323 310 I HN 0.407 nan 8.210 nan 0.000 0.461 311 V N 6.116 125.761 119.914 -0.449 0.000 3.049 311 V HA 0.417 4.537 4.120 0.000 0.000 0.309 311 V C -0.642 175.422 176.094 -0.050 0.000 1.148 311 V CA -0.590 61.458 62.300 -0.419 0.000 0.990 311 V CB 1.799 33.290 31.823 -0.553 0.000 1.039 311 V HN 0.828 nan 8.190 nan 0.000 0.430 312 F N 0.472 120.280 119.950 -0.236 0.000 3.091 312 F HA -0.116 4.411 4.527 0.000 0.000 0.288 312 F C -1.968 173.784 175.800 -0.080 0.000 0.907 312 F CA -0.074 57.866 58.000 -0.100 0.000 1.028 312 F CB -1.689 37.282 39.000 -0.048 0.000 1.022 312 F HN 0.402 nan 8.300 nan 0.000 0.665 313 P HA -0.046 nan 4.420 nan 0.000 0.245 313 P C 0.350 177.741 177.300 0.151 0.000 1.347 313 P CA 0.451 63.523 63.100 -0.048 0.000 1.314 313 P CB 0.132 31.663 31.700 -0.282 0.000 1.679 314 N N 2.222 121.075 118.700 0.256 0.000 2.503 314 N HA 0.106 4.847 4.740 0.000 0.000 0.267 314 N C 1.408 177.124 175.510 0.344 0.000 1.214 314 N CA -0.149 53.059 53.050 0.262 0.000 0.959 314 N CB 1.023 39.654 38.487 0.241 0.000 1.142 314 N HN 0.312 nan 8.380 nan 0.000 0.455 315 R N 1.010 121.660 120.500 0.249 0.000 2.257 315 R HA 0.127 4.467 4.340 0.000 0.000 0.195 315 R C 1.033 177.427 176.300 0.157 0.000 0.921 315 R CA 0.210 56.442 56.100 0.221 0.000 1.069 315 R CB -0.184 30.222 30.300 0.177 0.000 1.115 315 R HN 0.404 nan 8.270 nan 0.000 0.571 316 K N 1.551 122.036 120.400 0.142 0.000 2.555 316 K HA 0.115 4.435 4.320 0.000 0.000 0.193 316 K C 0.048 176.714 176.600 0.110 0.000 1.032 316 K CA 0.193 56.549 56.287 0.115 0.000 1.004 316 K CB -0.038 32.537 32.500 0.124 0.000 0.804 316 K HN -0.086 nan 8.250 nan 0.000 0.496 317 V N 1.996 121.990 119.914 0.133 0.000 2.752 317 V HA -0.022 4.098 4.120 0.000 0.000 0.306 317 V C 0.848 176.960 176.094 0.029 0.000 1.099 317 V CA 0.279 62.639 62.300 0.101 0.000 1.240 317 V CB -0.060 31.855 31.823 0.155 0.000 0.887 317 V HN 0.468 nan 8.190 nan 0.000 0.499 318 A N 4.221 127.039 122.820 -0.003 0.000 2.261 318 A HA 0.742 5.062 4.320 0.000 0.000 0.323 318 A C 0.707 178.236 177.584 -0.092 0.000 1.107 318 A CA -0.763 51.253 52.037 -0.034 0.000 0.883 318 A CB 0.387 19.378 19.000 -0.016 0.000 1.251 318 A HN 0.668 nan 8.150 nan 0.000 0.502 319 I N 0.467 120.982 120.570 -0.091 0.000 2.916 319 I HA -0.059 4.111 4.170 0.000 0.000 0.267 319 I C 2.062 178.118 176.117 -0.100 0.000 1.263 319 I CA 1.938 63.168 61.300 -0.117 0.000 1.471 319 I CB -0.447 37.510 38.000 -0.070 0.000 1.089 319 I HN 0.739 nan 8.210 nan 0.000 0.468 320 G N -1.607 107.149 108.800 -0.074 0.000 2.720 320 G HA2 0.040 4.000 3.960 0.000 0.000 0.204 320 G HA3 0.040 4.000 3.960 0.000 0.000 0.204 320 G C 0.875 175.740 174.900 -0.057 0.000 1.113 320 G CA -0.150 44.912 45.100 -0.063 0.000 0.805 320 G HN 0.205 nan 8.290 nan 0.000 0.536 321 Q N 0.346 120.118 119.800 -0.046 0.000 0.000 321 Q HA 0.409 4.749 4.340 0.000 0.000 0.000 321 Q C 0.483 176.468 176.000 -0.025 0.000 0.000 321 Q CA 0.203 55.990 55.803 -0.027 0.000 0.000 321 Q CB 0.277 29.013 28.738 -0.002 0.000 0.000 321 Q HN 0.553 nan 8.270 nan 0.000 0.000 322 R N -0.486 120.014 120.500 -0.001 0.000 2.393 322 R HA 0.732 5.072 4.340 0.000 0.000 0.310 322 R C -0.169 176.189 176.300 0.096 0.000 0.968 322 R CA -0.006 56.108 56.100 0.023 0.000 0.867 322 R CB 1.195 31.489 30.300 -0.011 0.000 1.124 322 R HN 0.505 nan 8.270 nan 0.000 0.450 323 A N 3.322 126.251 122.820 0.182 0.000 1.839 323 A HA 0.319 4.639 4.320 0.000 0.000 0.213 323 A C 1.061 178.817 177.584 0.287 0.000 1.274 323 A CA 1.198 53.449 52.037 0.357 0.000 0.608 323 A CB -0.946 18.479 19.000 0.708 0.000 0.920 323 A HN 0.894 nan 8.150 nan 0.000 0.465 324 A N -2.131 120.837 122.820 0.246 0.000 3.444 324 A HA 0.819 5.139 4.320 0.000 0.000 0.189 324 A C -0.267 177.327 177.584 0.016 0.000 1.542 324 A CA -0.442 51.644 52.037 0.082 0.000 0.867 324 A CB 0.323 19.265 19.000 -0.097 0.000 1.712 324 A HN 0.628 nan 8.150 nan 0.000 0.556 328 C N 2.978 122.398 119.300 0.201 0.000 2.441 328 C HA 0.617 5.078 4.460 0.000 0.000 0.318 328 C C 0.171 175.287 174.990 0.210 0.000 1.222 328 C CA -0.887 58.255 59.018 0.207 0.000 1.474 328 C CB 1.498 29.304 27.740 0.110 0.000 2.125 328 C HN 1.000 nan 8.230 nan 0.000 0.479 329 K N 1.718 122.177 120.400 0.098 0.000 2.402 329 K HA 0.330 4.650 4.320 0.000 0.000 0.285 329 K C -0.219 176.326 176.600 -0.091 0.000 1.054 329 K CA 0.137 56.310 56.287 -0.191 0.000 1.001 329 K CB 0.716 33.064 32.500 -0.254 0.000 0.946 329 K HN 0.548 nan 8.250 nan 0.000 0.473 330 V N 3.695 123.545 119.914 -0.107 0.000 2.667 330 V HA 0.227 4.347 4.120 0.000 0.000 0.308 330 V C -0.508 175.562 176.094 -0.040 0.000 1.048 330 V CA -0.943 61.332 62.300 -0.042 0.000 0.928 330 V CB 1.801 33.594 31.823 -0.049 0.000 1.004 330 V HN 0.769 nan 8.190 nan 0.000 0.444 331 N N 3.217 121.921 118.700 0.007 0.000 2.434 331 N HA 0.365 5.106 4.740 0.000 0.000 0.272 331 N C -0.174 175.352 175.510 0.027 0.000 1.040 331 N CA -0.011 53.039 53.050 0.001 0.000 0.956 331 N CB 1.658 40.149 38.487 0.006 0.000 1.108 331 N HN 0.925 nan 8.380 nan 0.000 0.481 332 T N 1.160 115.712 114.554 -0.002 0.000 2.892 332 T HA 0.694 5.044 4.350 0.000 0.000 0.280 332 T C 0.345 175.018 174.700 -0.045 0.000 1.004 332 T CA -0.690 61.400 62.100 -0.016 0.000 0.950 332 T CB 1.942 70.766 68.868 -0.073 0.000 1.309 332 T HN 0.532 nan 8.240 nan 0.000 0.592 333 R N -1.743 118.684 120.500 -0.122 0.000 2.944 333 R HA 0.376 4.716 4.340 0.000 0.000 0.270 333 R C -1.865 174.271 176.300 -0.272 0.000 0.989 333 R CA -0.776 55.270 56.100 -0.090 0.000 0.853 333 R CB 0.921 31.220 30.300 -0.003 0.000 1.430 333 R HN 0.673 nan 8.270 nan 0.000 0.450 334 Y N 0.188 120.504 120.300 0.027 0.000 2.536 334 Y HA 0.369 4.919 4.550 0.000 0.000 0.347 334 Y C -0.291 175.619 175.900 0.016 0.000 1.000 334 Y CA -0.529 57.586 58.100 0.025 0.000 1.051 334 Y CB 2.192 40.668 38.460 0.026 0.000 1.259 334 Y HN 0.489 nan 8.280 nan 0.000 0.468 335 E N 2.634 122.940 120.200 0.176 0.000 2.768 335 E HA 0.209 4.559 4.350 0.000 0.000 0.290 335 E C -1.594 175.066 176.600 0.099 0.000 1.100 335 E CA -0.451 56.008 56.400 0.099 0.000 0.768 335 E CB 0.182 29.908 29.700 0.043 0.000 1.501 335 E HN 0.752 nan 8.360 nan 0.000 0.384 336 D N 4.202 124.660 120.400 0.097 0.000 2.778 336 D HA -0.183 4.458 4.640 0.000 0.000 0.246 336 D C -0.045 176.310 176.300 0.091 0.000 1.107 336 D CA 1.516 55.558 54.000 0.071 0.000 0.732 336 D CB -1.074 39.755 40.800 0.048 0.000 1.055 336 D HN 0.915 nan 8.370 nan 0.000 0.429 337 D N -1.488 118.983 120.400 0.118 0.000 2.946 337 D HA -0.191 4.449 4.640 0.000 0.000 0.202 337 D C -0.133 176.319 176.300 0.252 0.000 1.068 337 D CA 1.527 55.605 54.000 0.130 0.000 1.011 337 D CB 0.006 40.848 40.800 0.069 0.000 1.105 337 D HN 0.356 nan 8.370 nan 0.000 0.425 338 Q N -0.247 119.711 119.800 0.263 0.000 2.297 338 Q HA 0.609 4.950 4.340 0.000 0.000 0.268 338 Q C -0.446 175.612 176.000 0.097 0.000 1.045 338 Q CA -0.866 55.045 55.803 0.179 0.000 0.861 338 Q CB 1.855 30.643 28.738 0.084 0.000 1.344 338 Q HN 0.318 nan 8.270 nan 0.000 0.452 339 L N 1.317 122.515 121.223 -0.041 0.000 2.289 339 L HA 0.526 4.867 4.340 0.000 0.000 0.285 339 L C -1.035 175.787 176.870 -0.080 0.000 1.049 339 L CA -0.246 54.451 54.840 -0.238 0.000 0.804 339 L CB 1.276 43.222 42.059 -0.188 0.000 1.195 339 L HN 0.344 nan 8.230 nan 0.000 0.428 340 V N 3.841 123.699 119.914 -0.092 0.000 3.159 340 V HA 0.534 4.654 4.120 0.000 0.000 0.308 340 V C -0.924 175.220 176.094 0.083 0.000 1.190 340 V CA -0.695 61.599 62.300 -0.010 0.000 1.037 340 V CB 1.808 33.580 31.823 -0.086 0.000 1.060 340 V HN 0.712 nan 8.190 nan 0.000 0.437 341 Y N -1.275 118.991 120.300 -0.057 0.000 2.732 341 Y HA 0.810 5.360 4.550 0.000 0.000 0.327 341 Y C 0.215 176.097 175.900 -0.029 0.000 1.162 341 Y CA -1.566 56.507 58.100 -0.046 0.000 1.238 341 Y CB 0.033 38.476 38.460 -0.029 0.000 1.443 341 Y HN 0.677 nan 8.280 nan 0.000 0.584 342 D N 0.000 120.509 120.400 0.182 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 54.048 54.000 0.080 0.000 0.868 342 D CB 0.000 40.813 40.800 0.021 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683