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 2f54_1_K DATA FIRST_RESID 0 DATA SEQUENCE KQQVTQIPAA LSVPEGENLV LNcSFTDSAI YNLQWFRQDP GGKLTSLLLI DATA SEQUENCE QSSQREQTSG RLNASLDKSA GSSTLYIAAS QPGDSATYLc AVRPTSGGSY DATA SEQUENCE IPTFGRGTSL IVHPYIQNPD PAVYQLRDSK SSDKSVcLFT DFDSQTNVSQ DATA SEQUENCE SKDSDVYITD KCVLDMRSMD FKSNSAVAWS NKSDFAcANA FNNSIIPEDT DATA SEQUENCE FFPSPE 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.612 176.600 0.019 0.000 0.988 0 K CA 0.000 56.294 56.287 0.011 0.000 0.838 0 K CB 0.000 32.508 32.500 0.013 0.000 1.064 1 Q N 1.564 121.375 119.800 0.019 0.000 2.227 1 Q HA 0.296 4.636 4.340 -0.000 0.000 0.245 1 Q C -1.435 174.587 176.000 0.037 0.000 0.926 1 Q CA 0.191 56.014 55.803 0.033 0.000 0.895 1 Q CB 1.415 30.160 28.738 0.013 0.000 1.230 1 Q HN 0.375 nan 8.270 nan 0.000 0.450 2 Q N 1.828 121.663 119.800 0.058 0.000 2.294 2 Q HA 0.483 4.823 4.340 -0.000 0.000 0.264 2 Q C -1.522 174.524 176.000 0.076 0.000 0.992 2 Q CA -0.675 55.159 55.803 0.053 0.000 0.747 2 Q CB 2.235 30.998 28.738 0.041 0.000 1.262 2 Q HN 0.451 nan 8.270 nan 0.000 0.452 3 V N 2.220 122.172 119.914 0.063 0.000 2.427 3 V HA 0.540 4.660 4.120 -0.000 0.000 0.286 3 V C -0.110 176.017 176.094 0.054 0.000 1.034 3 V CA -0.193 62.149 62.300 0.071 0.000 0.893 3 V CB 1.769 33.600 31.823 0.013 0.000 0.982 3 V HN 0.726 nan 8.190 nan 0.000 0.452 4 T N 5.084 119.672 114.554 0.056 0.000 2.881 4 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 4 T C -0.712 174.018 174.700 0.050 0.000 1.000 4 T CA -0.562 61.566 62.100 0.046 0.000 0.978 4 T CB 1.408 70.298 68.868 0.037 0.000 0.997 4 T HN 0.684 nan 8.240 nan 0.000 0.443 5 Q N 3.168 123.005 119.800 0.061 0.000 2.413 5 Q HA 0.572 4.912 4.340 -0.000 0.000 0.258 5 Q C -0.953 175.098 176.000 0.085 0.000 1.037 5 Q CA -0.345 55.511 55.803 0.089 0.000 0.764 5 Q CB 1.550 30.357 28.738 0.115 0.000 1.217 5 Q HN 0.584 nan 8.270 nan 0.000 0.490 6 I N 3.634 124.248 120.570 0.074 0.000 2.533 6 I HA 0.408 4.577 4.170 -0.000 0.000 0.290 6 I C -2.199 173.949 176.117 0.052 0.000 1.056 6 I CA -2.434 58.900 61.300 0.057 0.000 1.057 6 I CB 2.277 40.301 38.000 0.040 0.000 1.240 6 I HN 0.346 nan 8.210 nan 0.000 0.423 7 P HA 0.129 nan 4.420 nan 0.000 0.272 7 P C 0.189 177.528 177.300 0.065 0.000 1.223 7 P CA -0.285 62.844 63.100 0.048 0.000 0.784 7 P CB 1.297 33.019 31.700 0.037 0.000 0.923 8 A N 1.607 124.466 122.820 0.064 0.000 2.123 8 A HA 0.402 4.722 4.320 -0.000 0.000 0.214 8 A C 1.024 178.657 177.584 0.081 0.000 1.152 8 A CA 1.050 53.133 52.037 0.076 0.000 0.728 8 A CB -0.370 18.669 19.000 0.064 0.000 0.814 8 A HN 0.737 nan 8.150 nan 0.000 0.464 9 A N -0.836 122.026 122.820 0.070 0.000 2.455 9 A HA 0.672 4.992 4.320 -0.000 0.000 0.300 9 A C -1.471 176.150 177.584 0.062 0.000 1.040 9 A CA -0.385 51.695 52.037 0.072 0.000 0.697 9 A CB 1.209 20.250 19.000 0.068 0.000 1.265 9 A HN 0.655 nan 8.150 nan 0.000 0.407 10 L N 1.618 122.880 121.223 0.064 0.000 2.439 10 L HA 0.728 5.068 4.340 -0.000 0.000 0.270 10 L C -0.358 176.555 176.870 0.072 0.000 0.972 10 L CA 0.125 54.995 54.840 0.051 0.000 0.836 10 L CB 2.140 44.210 42.059 0.019 0.000 1.255 10 L HN 0.664 nan 8.230 nan 0.000 0.404 11 S N 4.975 120.730 115.700 0.093 0.000 2.594 11 S HA 0.808 5.277 4.470 -0.000 0.000 0.322 11 S C -0.903 173.786 174.600 0.149 0.000 1.085 11 S CA -0.286 58.013 58.200 0.165 0.000 1.116 11 S CB 0.447 63.761 63.200 0.191 0.000 0.979 11 S HN 0.790 nan 8.310 nan 0.000 0.465 12 V N 2.769 122.786 119.914 0.172 0.000 3.040 12 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 12 V C -2.907 173.289 176.094 0.170 0.000 1.115 12 V CA -2.686 59.689 62.300 0.124 0.000 0.998 12 V CB 1.894 33.751 31.823 0.056 0.000 1.042 12 V HN 0.622 nan 8.190 nan 0.000 0.433 13 P HA 0.278 nan 4.420 nan 0.000 0.278 13 P C -0.483 176.867 177.300 0.083 0.000 1.238 13 P CA -0.106 63.067 63.100 0.121 0.000 0.794 13 P CB 0.687 32.439 31.700 0.087 0.000 0.955 14 E N 0.830 121.084 120.200 0.090 0.000 2.392 14 E HA 0.314 4.664 4.350 -0.000 0.000 0.264 14 E C 0.756 177.362 176.600 0.010 0.000 1.024 14 E CA -0.158 56.271 56.400 0.048 0.000 0.903 14 E CB -0.380 29.352 29.700 0.053 0.000 0.963 14 E HN 0.751 nan 8.360 nan 0.000 0.432 15 G N 2.384 111.177 108.800 -0.011 0.000 2.284 15 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 15 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 15 G C -0.024 174.857 174.900 -0.031 0.000 1.009 15 G CA 0.017 45.094 45.100 -0.039 0.000 0.625 15 G HN 0.607 nan 8.290 nan 0.000 0.501 16 E N 1.478 121.668 120.200 -0.017 0.000 2.373 16 E HA 0.272 4.622 4.350 -0.000 0.000 0.267 16 E C -0.278 176.312 176.600 -0.015 0.000 1.032 16 E CA -0.470 55.922 56.400 -0.014 0.000 0.889 16 E CB 0.371 30.069 29.700 -0.003 0.000 0.984 16 E HN 0.290 nan 8.360 nan 0.000 0.425 17 N N 2.592 121.285 118.700 -0.012 0.000 2.488 17 N HA 0.218 4.958 4.740 -0.000 0.000 0.274 17 N C -0.603 174.904 175.510 -0.005 0.000 1.111 17 N CA -0.188 52.859 53.050 -0.005 0.000 0.974 17 N CB 0.603 39.093 38.487 0.005 0.000 1.089 17 N HN 0.251 nan 8.380 nan 0.000 0.465 18 L N -0.950 120.259 121.223 -0.023 0.000 2.350 18 L HA 0.779 5.119 4.340 -0.000 0.000 0.260 18 L C -0.668 176.139 176.870 -0.105 0.000 1.015 18 L CA -1.113 53.693 54.840 -0.057 0.000 0.821 18 L CB 1.190 43.199 42.059 -0.084 0.000 1.370 18 L HN 0.074 nan 8.230 nan 0.000 0.416 19 V N 2.458 122.286 119.914 -0.143 0.000 2.444 19 V HA 0.538 4.658 4.120 -0.000 0.000 0.294 19 V C -0.173 175.774 176.094 -0.245 0.000 1.022 19 V CA -0.336 61.806 62.300 -0.263 0.000 0.850 19 V CB 1.413 33.116 31.823 -0.200 0.000 0.992 19 V HN 0.669 nan 8.190 nan 0.000 0.426 20 L N 4.789 125.811 121.223 -0.336 0.000 2.325 20 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 20 L C 0.044 176.883 176.870 -0.052 0.000 1.023 20 L CA -0.249 54.471 54.840 -0.199 0.000 0.811 20 L CB 1.707 43.579 42.059 -0.312 0.000 1.249 20 L HN 0.652 nan 8.230 nan 0.000 0.431 21 N N 1.175 119.951 118.700 0.126 0.000 2.443 21 N HA 0.702 5.442 4.740 -0.000 0.000 0.293 21 N C -1.375 174.322 175.510 0.312 0.000 1.159 21 N CA -0.592 52.569 53.050 0.184 0.000 0.904 21 N CB 2.302 40.837 38.487 0.080 0.000 1.214 21 N HN 0.453 nan 8.380 nan 0.000 0.513 22 c N 1.379 120.118 118.600 0.232 0.000 3.094 22 c HA 0.625 5.195 4.570 -0.000 0.000 0.414 22 c C -1.365 172.786 174.090 0.102 0.000 0.993 22 c CA -0.451 55.951 56.329 0.122 0.000 1.217 22 c CB -0.237 42.239 42.510 -0.057 0.000 1.603 22 c HN 0.840 nan 8.230 nan 0.000 0.564 23 S N 4.057 119.796 115.700 0.065 0.000 2.569 23 S HA 0.947 5.417 4.470 -0.000 0.000 0.280 23 S C -1.008 173.624 174.600 0.054 0.000 1.111 23 S CA -0.615 57.559 58.200 -0.043 0.000 0.887 23 S CB 1.563 64.700 63.200 -0.104 0.000 1.095 23 S HN 1.566 nan 8.310 nan 0.000 0.476 24 F N -0.807 119.127 119.950 -0.026 0.000 2.578 24 F HA 0.693 5.220 4.527 -0.000 0.000 0.311 24 F C 1.198 176.988 175.800 -0.016 0.000 1.094 24 F CA -0.611 57.372 58.000 -0.029 0.000 0.923 24 F CB 1.068 40.041 39.000 -0.045 0.000 1.230 24 F HN 0.681 nan 8.300 nan 0.000 0.450 25 T N -2.889 111.737 114.554 0.120 0.000 2.732 25 T HA -0.129 4.221 4.350 -0.000 0.000 0.261 25 T C 1.347 176.099 174.700 0.086 0.000 1.040 25 T CA 1.613 63.744 62.100 0.051 0.000 1.145 25 T CB -0.279 68.615 68.868 0.044 0.000 0.866 25 T HN 0.719 nan 8.240 nan 0.000 0.427 26 D N 1.134 121.620 120.400 0.144 0.000 2.106 26 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 26 D C 1.762 178.158 176.300 0.160 0.000 0.988 26 D CA 2.304 56.376 54.000 0.120 0.000 0.845 26 D CB -0.321 40.532 40.800 0.087 0.000 0.990 26 D HN 0.486 nan 8.370 nan 0.000 0.448 27 S N -2.192 113.683 115.700 0.292 0.000 1.794 27 S HA -0.211 4.259 4.470 -0.000 0.000 0.246 27 S C 0.469 175.167 174.600 0.163 0.000 1.023 27 S CA 1.140 59.538 58.200 0.330 0.000 1.311 27 S CB -1.953 61.364 63.200 0.196 0.000 1.603 27 S HN 0.650 nan 8.310 nan 0.000 0.545 28 A N 1.969 124.844 122.820 0.091 0.000 2.981 28 A HA 0.540 4.859 4.320 -0.000 0.000 0.280 28 A C 0.012 177.611 177.584 0.026 0.000 1.797 28 A CA 0.394 52.461 52.037 0.051 0.000 1.456 28 A CB -0.726 18.293 19.000 0.031 0.000 1.057 28 A HN 0.686 nan 8.150 nan 0.000 0.602 29 I N 0.729 121.310 120.570 0.018 0.000 2.530 29 I HA 0.394 4.564 4.170 -0.000 0.000 0.297 29 I C 0.419 176.549 176.117 0.022 0.000 1.011 29 I CA -0.838 60.434 61.300 -0.046 0.000 1.107 29 I CB 1.842 39.723 38.000 -0.199 0.000 1.285 29 I HN 0.670 nan 8.210 nan 0.000 0.436 30 Y N 7.783 128.028 120.300 -0.092 0.000 2.436 30 Y HA 0.175 4.725 4.550 -0.000 0.000 0.288 30 Y C 0.433 176.296 175.900 -0.061 0.000 1.112 30 Y CA 0.645 58.713 58.100 -0.054 0.000 1.220 30 Y CB 0.455 38.897 38.460 -0.030 0.000 1.073 30 Y HN 0.711 nan 8.280 nan 0.000 0.552 31 N N -1.289 117.385 118.700 -0.044 0.000 3.116 31 N HA 0.335 5.075 4.740 -0.000 0.000 0.244 31 N C -2.278 173.132 175.510 -0.167 0.000 1.485 31 N CA -0.964 52.013 53.050 -0.122 0.000 0.884 31 N CB 1.796 40.244 38.487 -0.065 0.000 1.415 31 N HN 0.101 nan 8.380 nan 0.000 0.524 32 L N 0.176 121.304 121.223 -0.158 0.000 2.464 32 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 32 L C -1.642 175.130 176.870 -0.165 0.000 0.965 32 L CA -0.234 54.476 54.840 -0.217 0.000 0.833 32 L CB 2.297 44.227 42.059 -0.216 0.000 1.296 32 L HN 0.789 nan 8.230 nan 0.000 0.405 33 Q N 2.950 122.609 119.800 -0.235 0.000 2.394 33 Q HA 0.439 4.779 4.340 -0.000 0.000 0.273 33 Q C -2.154 173.633 176.000 -0.355 0.000 1.089 33 Q CA -0.638 55.003 55.803 -0.270 0.000 0.812 33 Q CB 2.136 30.679 28.738 -0.326 0.000 1.353 33 Q HN 0.675 nan 8.270 nan 0.000 0.438 34 W N 2.906 124.011 121.300 -0.325 0.000 2.529 34 W HA 0.551 5.211 4.660 -0.000 0.000 0.321 34 W C -1.049 175.286 176.519 -0.307 0.000 1.047 34 W CA -0.283 56.981 57.345 -0.134 0.000 1.216 34 W CB 1.056 30.516 29.460 -0.001 0.000 1.357 34 W HN 0.488 nan 8.180 nan 0.000 0.489 35 F N 1.717 121.870 119.950 0.339 0.000 2.598 35 F HA 0.647 5.174 4.527 -0.000 0.000 0.327 35 F C 0.078 175.944 175.800 0.110 0.000 1.057 35 F CA -1.519 56.603 58.000 0.203 0.000 0.957 35 F CB 1.833 40.943 39.000 0.182 0.000 1.278 35 F HN 0.092 nan 8.300 nan 0.000 0.484 36 R N 1.713 122.319 120.500 0.176 0.000 2.575 36 R HA 0.502 4.842 4.340 -0.000 0.000 0.293 36 R C -1.691 174.571 176.300 -0.064 0.000 0.983 36 R CA -0.530 55.483 56.100 -0.146 0.000 0.887 36 R CB 2.021 32.158 30.300 -0.271 0.000 1.184 36 R HN 0.873 nan 8.270 nan 0.000 0.445 37 Q N 2.824 122.555 119.800 -0.115 0.000 2.389 37 Q HA 0.335 4.675 4.340 -0.000 0.000 0.277 37 Q C -1.748 174.211 176.000 -0.068 0.000 1.082 37 Q CA -0.810 54.957 55.803 -0.061 0.000 0.810 37 Q CB 2.354 31.068 28.738 -0.040 0.000 1.374 37 Q HN 0.643 nan 8.270 nan 0.000 0.422 38 D N 3.986 124.360 120.400 -0.043 0.000 2.481 38 D HA 0.372 5.012 4.640 -0.000 0.000 0.244 38 D C -2.551 173.740 176.300 -0.015 0.000 1.057 38 D CA -1.353 52.632 54.000 -0.026 0.000 0.848 38 D CB 1.513 42.300 40.800 -0.022 0.000 1.388 38 D HN 0.271 nan 8.370 nan 0.000 0.475 39 P HA 0.064 nan 4.420 nan 0.000 0.256 39 P C 0.970 178.268 177.300 -0.003 0.000 1.173 39 P CA 0.685 63.784 63.100 -0.002 0.000 0.768 39 P CB 0.537 32.242 31.700 0.009 0.000 0.758 40 G N 2.452 111.246 108.800 -0.009 0.000 2.358 40 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.224 40 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.224 40 G C 0.612 175.505 174.900 -0.012 0.000 1.073 40 G CA -0.006 45.088 45.100 -0.009 0.000 0.635 40 G HN 0.858 nan 8.290 nan 0.000 0.509 41 G N 0.447 109.239 108.800 -0.013 0.000 2.570 41 G HA2 0.612 4.572 3.960 -0.000 0.000 0.276 41 G HA3 0.612 4.572 3.960 -0.000 0.000 0.276 41 G C 0.303 175.192 174.900 -0.019 0.000 1.346 41 G CA 0.688 45.780 45.100 -0.014 0.000 1.034 41 G HN 0.969 nan 8.290 nan 0.000 0.512 42 K N -1.564 118.827 120.400 -0.015 0.000 2.288 42 K HA 0.708 5.028 4.320 -0.000 0.000 0.234 42 K C -0.799 175.797 176.600 -0.007 0.000 1.037 42 K CA -1.080 55.198 56.287 -0.015 0.000 0.914 42 K CB 0.253 32.751 32.500 -0.004 0.000 1.197 42 K HN 0.182 nan 8.250 nan 0.000 0.471 43 L N 0.580 121.802 121.223 -0.001 0.000 2.350 43 L HA 0.418 4.758 4.340 -0.000 0.000 0.275 43 L C -0.370 176.575 176.870 0.124 0.000 1.099 43 L CA 0.483 55.352 54.840 0.049 0.000 0.808 43 L CB 1.456 43.512 42.059 -0.005 0.000 1.149 43 L HN 0.727 nan 8.230 nan 0.000 0.442 44 T N 1.369 116.034 114.554 0.185 0.000 2.965 44 T HA 0.193 4.543 4.350 -0.000 0.000 0.306 44 T C -0.328 174.482 174.700 0.182 0.000 0.991 44 T CA -0.528 61.662 62.100 0.151 0.000 1.001 44 T CB 1.369 70.276 68.868 0.065 0.000 0.984 44 T HN 0.530 nan 8.240 nan 0.000 0.446 45 S N 3.062 118.848 115.700 0.144 0.000 2.549 45 S HA 0.300 4.770 4.470 -0.000 0.000 0.286 45 S C 1.000 175.582 174.600 -0.031 0.000 1.314 45 S CA -0.359 57.816 58.200 -0.041 0.000 1.062 45 S CB 0.089 63.255 63.200 -0.057 0.000 0.865 45 S HN 0.598 nan 8.310 nan 0.000 0.498 46 L N 3.727 124.915 121.223 -0.059 0.000 2.488 46 L HA 0.482 4.822 4.340 -0.000 0.000 0.186 46 L C -0.188 176.687 176.870 0.008 0.000 1.124 46 L CA 0.193 55.046 54.840 0.022 0.000 0.838 46 L CB -0.041 42.081 42.059 0.106 0.000 1.107 46 L HN 0.465 nan 8.230 nan 0.000 0.494 47 L N 0.614 121.852 121.223 0.025 0.000 2.434 47 L HA 0.485 4.825 4.340 -0.000 0.000 0.260 47 L C -1.496 175.389 176.870 0.025 0.000 0.983 47 L CA -0.499 54.364 54.840 0.039 0.000 0.820 47 L CB 3.184 45.287 42.059 0.072 0.000 1.361 47 L HN -0.069 nan 8.230 nan 0.000 0.410 48 L N 4.070 125.295 121.223 0.003 0.000 2.385 48 L HA 0.638 4.977 4.340 -0.000 0.000 0.273 48 L C -1.233 175.638 176.870 0.001 0.000 0.990 48 L CA -0.269 54.557 54.840 -0.023 0.000 0.821 48 L CB 1.864 43.896 42.059 -0.045 0.000 1.279 48 L HN 0.520 nan 8.230 nan 0.000 0.412 49 I N 4.608 125.176 120.570 -0.003 0.000 2.439 49 I HA 0.316 4.486 4.170 -0.000 0.000 0.283 49 I C -0.021 176.058 176.117 -0.064 0.000 1.023 49 I CA -0.580 60.716 61.300 -0.006 0.000 1.100 49 I CB 1.924 39.952 38.000 0.048 0.000 1.238 49 I HN 0.544 nan 8.210 nan 0.000 0.445 50 Q N 2.998 122.739 119.800 -0.098 0.000 2.392 50 Q HA 0.093 4.433 4.340 -0.000 0.000 0.262 50 Q C 1.183 177.093 176.000 -0.150 0.000 1.003 50 Q CA -0.147 55.539 55.803 -0.195 0.000 0.888 50 Q CB 1.022 29.624 28.738 -0.227 0.000 1.260 50 Q HN 0.817 nan 8.270 nan 0.000 0.435 51 S N 0.047 115.634 115.700 -0.190 0.000 2.595 51 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 51 S C 1.040 175.600 174.600 -0.067 0.000 0.974 51 S CA 0.794 58.935 58.200 -0.097 0.000 0.942 51 S CB 0.009 63.158 63.200 -0.084 0.000 0.766 51 S HN 0.498 nan 8.310 nan 0.000 0.536 52 S N 1.509 117.154 115.700 -0.092 0.000 2.446 52 S HA 0.051 4.521 4.470 -0.000 0.000 0.225 52 S C 0.947 175.530 174.600 -0.029 0.000 1.016 52 S CA 0.060 58.225 58.200 -0.057 0.000 0.943 52 S CB -0.183 62.974 63.200 -0.071 0.000 0.786 52 S HN 0.918 nan 8.310 nan 0.000 0.508 53 Q N -0.402 119.382 119.800 -0.026 0.000 2.496 53 Q HA 0.531 4.871 4.340 -0.000 0.000 0.286 53 Q C -0.057 175.952 176.000 0.015 0.000 1.103 53 Q CA -1.112 54.687 55.803 -0.006 0.000 0.813 53 Q CB 1.107 29.837 28.738 -0.012 0.000 1.444 53 Q HN -0.172 nan 8.270 nan 0.000 0.443 54 R N -0.125 120.389 120.500 0.022 0.000 2.103 54 R HA 0.289 4.629 4.340 -0.000 0.000 0.212 54 R C 0.106 176.438 176.300 0.052 0.000 1.107 54 R CA 0.824 56.949 56.100 0.041 0.000 1.025 54 R CB 0.189 30.508 30.300 0.033 0.000 0.929 54 R HN 0.643 nan 8.270 nan 0.000 0.456 55 E N 1.068 121.289 120.200 0.036 0.000 2.221 55 E HA 0.342 4.692 4.350 -0.000 0.000 0.268 55 E C -1.053 175.566 176.600 0.031 0.000 0.933 55 E CA -0.644 55.779 56.400 0.038 0.000 0.809 55 E CB 2.078 31.787 29.700 0.015 0.000 1.190 55 E HN -0.173 nan 8.360 nan 0.000 0.406 56 Q N 0.506 120.329 119.800 0.038 0.000 2.263 56 Q HA 0.376 4.716 4.340 -0.000 0.000 0.262 56 Q C -1.728 174.282 176.000 0.018 0.000 0.984 56 Q CA -0.314 55.505 55.803 0.027 0.000 0.813 56 Q CB 1.849 30.611 28.738 0.041 0.000 1.299 56 Q HN 0.388 nan 8.270 nan 0.000 0.428 57 T N 1.720 116.277 114.554 0.004 0.000 2.861 57 T HA 0.726 5.076 4.350 -0.000 0.000 0.287 57 T C -1.099 173.598 174.700 -0.005 0.000 1.003 57 T CA -0.751 61.346 62.100 -0.005 0.000 0.977 57 T CB 1.574 70.434 68.868 -0.014 0.000 0.996 57 T HN 0.336 nan 8.240 nan 0.000 0.448 58 S N 1.992 117.688 115.700 -0.006 0.000 2.461 58 S HA 0.571 5.041 4.470 -0.000 0.000 0.216 58 S C 0.679 175.276 174.600 -0.004 0.000 1.201 58 S CA 0.411 58.609 58.200 -0.003 0.000 1.171 58 S CB -0.486 62.715 63.200 0.002 0.000 1.169 58 S HN 1.418 nan 8.310 nan 0.000 0.456 59 G N 5.003 113.799 108.800 -0.007 0.000 2.543 59 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.286 59 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.286 59 G C 0.597 175.490 174.900 -0.011 0.000 1.153 59 G CA 0.391 45.486 45.100 -0.007 0.000 0.968 59 G HN 0.687 nan 8.290 nan 0.000 0.544 60 R N 0.103 120.598 120.500 -0.008 0.000 2.307 60 R HA 0.252 4.591 4.340 -0.000 0.000 0.199 60 R C 0.872 177.162 176.300 -0.016 0.000 1.000 60 R CA 0.213 56.306 56.100 -0.013 0.000 1.023 60 R CB -0.200 30.095 30.300 -0.008 0.000 0.908 60 R HN 0.387 nan 8.270 nan 0.000 0.473 61 L N 0.986 122.200 121.223 -0.016 0.000 2.325 61 L HA 0.297 4.637 4.340 -0.000 0.000 0.279 61 L C -0.092 176.763 176.870 -0.025 0.000 1.054 61 L CA -0.428 54.392 54.840 -0.032 0.000 0.804 61 L CB 1.185 43.224 42.059 -0.033 0.000 1.200 61 L HN 0.105 nan 8.230 nan 0.000 0.436 62 N N 1.867 120.559 118.700 -0.013 0.000 2.369 62 N HA 0.680 5.420 4.740 -0.000 0.000 0.287 62 N C -1.885 173.673 175.510 0.080 0.000 1.067 62 N CA -0.359 52.707 53.050 0.027 0.000 0.888 62 N CB 2.447 40.939 38.487 0.008 0.000 1.616 62 N HN 0.707 nan 8.380 nan 0.000 0.482 63 A N 1.726 124.585 122.820 0.065 0.000 2.398 63 A HA 0.592 4.912 4.320 -0.000 0.000 0.301 63 A C -0.606 177.073 177.584 0.158 0.000 1.041 63 A CA -0.594 51.494 52.037 0.084 0.000 0.711 63 A CB 1.317 20.312 19.000 -0.009 0.000 1.240 63 A HN 0.643 nan 8.150 nan 0.000 0.420 64 S N 1.225 117.053 115.700 0.212 0.000 2.638 64 S HA 0.852 5.322 4.470 -0.000 0.000 0.298 64 S C -0.779 173.938 174.600 0.195 0.000 1.111 64 S CA -0.625 57.685 58.200 0.184 0.000 1.027 64 S CB 1.521 64.841 63.200 0.200 0.000 1.064 64 S HN 1.677 nan 8.310 nan 0.000 0.525 65 L N 1.271 122.588 121.223 0.155 0.000 2.436 65 L HA 0.701 5.041 4.340 -0.000 0.000 0.268 65 L C -1.725 175.223 176.870 0.132 0.000 0.974 65 L CA -0.141 54.801 54.840 0.170 0.000 0.826 65 L CB 2.115 44.264 42.059 0.151 0.000 1.291 65 L HN 0.899 nan 8.230 nan 0.000 0.406 66 D N 3.070 123.549 120.400 0.132 0.000 2.656 66 D HA 0.190 4.830 4.640 -0.000 0.000 0.303 66 D C 0.852 177.195 176.300 0.072 0.000 1.199 66 D CA -0.025 54.022 54.000 0.077 0.000 0.797 66 D CB 0.746 41.569 40.800 0.038 0.000 1.170 66 D HN 0.696 nan 8.370 nan 0.000 0.509 67 K N -0.330 120.166 120.400 0.159 0.000 2.218 67 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 67 K C 1.504 178.155 176.600 0.084 0.000 1.046 67 K CA 1.725 58.151 56.287 0.232 0.000 0.933 67 K CB -0.190 32.478 32.500 0.281 0.000 0.728 67 K HN 0.179 nan 8.250 nan 0.000 0.454 68 S N 1.608 117.334 115.700 0.044 0.000 2.348 68 S HA -0.108 4.362 4.470 -0.000 0.000 0.221 68 S C 2.325 176.904 174.600 -0.036 0.000 1.033 68 S CA 0.840 59.047 58.200 0.012 0.000 1.010 68 S CB -0.569 62.639 63.200 0.013 0.000 0.891 68 S HN 0.456 nan 8.310 nan 0.000 0.442 69 A N 0.993 123.780 122.820 -0.055 0.000 2.235 69 A HA 0.508 4.828 4.320 -0.000 0.000 0.208 69 A C 1.676 179.137 177.584 -0.205 0.000 1.172 69 A CA 0.592 52.573 52.037 -0.093 0.000 0.786 69 A CB -1.483 17.480 19.000 -0.061 0.000 0.804 69 A HN 1.660 nan 8.150 nan 0.000 0.479 70 G N -0.381 108.225 108.800 -0.323 0.000 2.323 70 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.292 70 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.292 70 G C 0.129 174.438 174.900 -0.986 0.000 1.040 70 G CA 0.570 45.162 45.100 -0.847 0.000 0.942 70 G HN 0.765 nan 8.290 nan 0.000 0.506 71 S N -1.434 113.938 115.700 -0.547 0.000 2.661 71 S HA 0.888 5.358 4.470 -0.000 0.000 0.285 71 S C -0.349 174.296 174.600 0.073 0.000 1.138 71 S CA 0.020 58.087 58.200 -0.222 0.000 0.855 71 S CB 2.412 65.556 63.200 -0.094 0.000 1.136 71 S HN 1.305 nan 8.310 nan 0.000 0.484 72 S N 0.759 116.567 115.700 0.180 0.000 2.592 72 S HA 0.592 5.062 4.470 -0.000 0.000 0.275 72 S C -1.604 173.196 174.600 0.334 0.000 1.169 72 S CA -0.415 57.966 58.200 0.301 0.000 0.958 72 S CB 1.194 64.632 63.200 0.397 0.000 1.095 72 S HN 0.594 nan 8.310 nan 0.000 0.471 73 T N 4.685 119.366 114.554 0.213 0.000 2.807 73 T HA 0.549 4.899 4.350 -0.000 0.000 0.279 73 T C -0.929 173.613 174.700 -0.264 0.000 0.993 73 T CA -0.433 61.646 62.100 -0.035 0.000 0.970 73 T CB 1.178 69.897 68.868 -0.248 0.000 0.950 73 T HN 0.564 nan 8.240 nan 0.000 0.441 74 L N 4.370 125.238 121.223 -0.592 0.000 2.295 74 L HA 0.589 4.929 4.340 -0.000 0.000 0.285 74 L C -1.629 174.808 176.870 -0.721 0.000 1.035 74 L CA -0.642 53.682 54.840 -0.861 0.000 0.806 74 L CB 0.205 41.264 42.059 -1.668 0.000 1.214 74 L HN 0.579 nan 8.230 nan 0.000 0.426 75 Y N 5.327 125.441 120.300 -0.308 0.000 2.377 75 Y HA 0.630 5.180 4.550 -0.000 0.000 0.339 75 Y C -0.170 175.607 175.900 -0.205 0.000 1.011 75 Y CA -0.647 57.326 58.100 -0.211 0.000 1.093 75 Y CB 1.666 40.044 38.460 -0.136 0.000 1.201 75 Y HN 0.380 nan 8.280 nan 0.000 0.455 76 I N 3.116 123.664 120.570 -0.037 0.000 2.448 76 I HA 0.504 4.674 4.170 -0.000 0.000 0.281 76 I C -0.261 175.840 176.117 -0.026 0.000 1.027 76 I CA -0.938 60.324 61.300 -0.064 0.000 1.111 76 I CB 1.299 39.218 38.000 -0.135 0.000 1.236 76 I HN 0.697 nan 8.210 nan 0.000 0.452 77 A N 4.895 127.705 122.820 -0.016 0.000 2.407 77 A HA 0.609 4.929 4.320 -0.000 0.000 0.248 77 A C 1.145 178.717 177.584 -0.020 0.000 1.082 77 A CA 0.305 52.331 52.037 -0.018 0.000 0.785 77 A CB 0.280 19.266 19.000 -0.023 0.000 1.020 77 A HN 1.420 nan 8.150 nan 0.000 0.489 78 A N 2.235 125.042 122.820 -0.022 0.000 2.208 78 A HA 0.033 4.353 4.320 -0.000 0.000 0.277 78 A C 0.854 178.428 177.584 -0.016 0.000 1.377 78 A CA 0.745 52.769 52.037 -0.022 0.000 0.758 78 A CB -2.385 16.601 19.000 -0.023 0.000 1.122 78 A HN 2.381 nan 8.150 nan 0.000 0.350 79 S N 0.405 116.095 115.700 -0.017 0.000 2.558 79 S HA 0.385 4.855 4.470 -0.000 0.000 0.291 79 S C 0.020 174.620 174.600 0.001 0.000 1.306 79 S CA 0.401 58.595 58.200 -0.011 0.000 1.056 79 S CB 0.683 63.871 63.200 -0.019 0.000 0.836 79 S HN 0.766 nan 8.310 nan 0.000 0.504 80 Q N 2.277 122.083 119.800 0.009 0.000 2.351 80 Q HA 0.377 4.717 4.340 -0.000 0.000 0.273 80 Q C -2.090 173.919 176.000 0.013 0.000 1.077 80 Q CA -2.552 53.258 55.803 0.012 0.000 0.843 80 Q CB 1.394 30.139 28.738 0.011 0.000 1.367 80 Q HN 0.328 nan 8.270 nan 0.000 0.449 81 P HA -0.178 nan 4.420 nan 0.000 0.217 81 P C 1.020 178.321 177.300 0.001 0.000 1.148 81 P CA 1.484 64.578 63.100 -0.010 0.000 0.828 81 P CB 0.044 31.729 31.700 -0.025 0.000 0.783 82 G N -0.654 108.153 108.800 0.011 0.000 2.586 82 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 82 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 82 G C 0.983 175.913 174.900 0.049 0.000 1.128 82 G CA 0.481 45.594 45.100 0.021 0.000 0.774 82 G HN 0.211 nan 8.290 nan 0.000 0.543 83 D N 0.380 120.823 120.400 0.072 0.000 2.333 83 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 83 D C 1.131 177.557 176.300 0.209 0.000 0.984 83 D CA 0.142 54.234 54.000 0.153 0.000 0.873 83 D CB 0.094 40.968 40.800 0.124 0.000 0.935 83 D HN 0.072 nan 8.370 nan 0.000 0.521 84 S N 0.853 116.618 115.700 0.109 0.000 2.629 84 S HA 0.350 4.820 4.470 -0.000 0.000 0.302 84 S C 0.393 175.059 174.600 0.109 0.000 1.244 84 S CA 0.070 58.328 58.200 0.096 0.000 1.098 84 S CB 0.420 63.627 63.200 0.012 0.000 0.858 84 S HN 0.399 nan 8.310 nan 0.000 0.502 85 A N 3.492 126.417 122.820 0.176 0.000 2.402 85 A HA 0.587 4.907 4.320 -0.000 0.000 0.295 85 A C -0.648 177.021 177.584 0.142 0.000 1.001 85 A CA -0.976 51.102 52.037 0.068 0.000 0.592 85 A CB 0.368 19.302 19.000 -0.109 0.000 1.404 85 A HN 0.479 nan 8.150 nan 0.000 0.493 86 T N 1.353 115.929 114.554 0.037 0.000 2.767 86 T HA 0.586 4.936 4.350 -0.000 0.000 0.288 86 T C -1.285 173.458 174.700 0.072 0.000 0.963 86 T CA 0.524 62.700 62.100 0.127 0.000 1.019 86 T CB -0.081 68.834 68.868 0.079 0.000 0.923 86 T HN 0.335 nan 8.240 nan 0.000 0.468 87 Y N 2.876 123.285 120.300 0.182 0.000 2.328 87 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 87 Y C 0.134 176.238 175.900 0.341 0.000 1.008 87 Y CA -1.080 57.195 58.100 0.291 0.000 1.129 87 Y CB 0.880 39.524 38.460 0.306 0.000 1.185 87 Y HN 0.396 nan 8.280 nan 0.000 0.476 88 L N 4.230 125.736 121.223 0.472 0.000 2.365 88 L HA 0.660 5.000 4.340 -0.000 0.000 0.273 88 L C -0.663 176.364 176.870 0.261 0.000 1.000 88 L CA -0.933 54.119 54.840 0.353 0.000 0.819 88 L CB 1.577 43.843 42.059 0.345 0.000 1.284 88 L HN 0.758 nan 8.230 nan 0.000 0.418 89 c N 1.274 119.800 118.600 -0.123 0.000 2.456 89 c HA 1.007 5.577 4.570 -0.000 0.000 0.325 89 c C 0.028 173.939 174.090 -0.298 0.000 1.217 89 c CA -0.535 55.488 56.329 -0.510 0.000 1.687 89 c CB 0.763 42.557 42.510 -1.193 0.000 2.270 89 c HN 0.951 nan 8.230 nan 0.000 0.499 90 A N 2.469 125.077 122.820 -0.354 0.000 2.498 90 A HA 0.952 5.272 4.320 -0.000 0.000 0.298 90 A C -0.454 176.884 177.584 -0.410 0.000 1.075 90 A CA -0.052 51.660 52.037 -0.542 0.000 0.714 90 A CB 1.419 19.743 19.000 -1.126 0.000 1.299 90 A HN 2.423 nan 8.150 nan 0.000 0.407 91 V N -1.349 118.329 119.914 -0.394 0.000 3.102 91 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 91 V C -0.710 175.248 176.094 -0.226 0.000 1.135 91 V CA -1.121 60.973 62.300 -0.343 0.000 1.022 91 V CB 1.935 33.464 31.823 -0.490 0.000 1.056 91 V HN 0.963 nan 8.190 nan 0.000 0.436 92 R N 1.364 121.779 120.500 -0.141 0.000 2.628 92 R HA 0.576 4.916 4.340 -0.000 0.000 0.288 92 R C -3.015 173.267 176.300 -0.029 0.000 0.980 92 R CA -1.918 54.150 56.100 -0.054 0.000 0.891 92 R CB 2.361 32.677 30.300 0.026 0.000 1.188 92 R HN 0.515 nan 8.270 nan 0.000 0.450 93 P HA -0.060 nan 4.420 nan 0.000 0.264 93 P C 0.442 177.714 177.300 -0.046 0.000 1.183 93 P CA 0.298 63.361 63.100 -0.062 0.000 0.763 93 P CB 0.728 32.367 31.700 -0.102 0.000 0.807 94 T N 0.298 114.848 114.554 -0.007 0.000 3.067 94 T HA 0.075 4.425 4.350 -0.000 0.000 0.261 94 T C 0.714 175.387 174.700 -0.045 0.000 1.110 94 T CA 0.946 63.069 62.100 0.037 0.000 1.113 94 T CB -0.057 68.852 68.868 0.069 0.000 0.917 94 T HN 0.426 nan 8.240 nan 0.000 0.499 95 S N -2.589 113.060 115.700 -0.086 0.000 2.776 95 S HA 0.570 5.040 4.470 -0.000 0.000 0.292 95 S C 0.579 175.088 174.600 -0.151 0.000 1.187 95 S CA 0.352 58.483 58.200 -0.114 0.000 0.834 95 S CB 1.168 64.331 63.200 -0.061 0.000 1.199 95 S HN 0.572 nan 8.310 nan 0.000 0.514 96 G N -0.078 108.634 108.800 -0.146 0.000 2.238 96 G HA2 0.066 4.026 3.960 -0.000 0.000 0.217 96 G HA3 0.066 4.026 3.960 -0.000 0.000 0.217 96 G C 1.396 176.186 174.900 -0.184 0.000 0.996 96 G CA 0.678 45.694 45.100 -0.139 0.000 0.632 96 G HN 2.209 nan 8.290 nan 0.000 0.503 97 G N -0.603 108.016 108.800 -0.302 0.000 2.225 97 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.267 97 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.267 97 G C 1.008 175.732 174.900 -0.293 0.000 1.024 97 G CA 1.637 46.533 45.100 -0.339 0.000 0.784 97 G HN 1.637 nan 8.290 nan 0.000 0.507 98 S N -1.654 113.842 115.700 -0.339 0.000 2.691 98 S HA 0.332 4.802 4.470 -0.000 0.000 0.241 98 S C 1.191 175.822 174.600 0.051 0.000 1.077 98 S CA 0.919 59.062 58.200 -0.095 0.000 0.900 98 S CB 0.143 63.306 63.200 -0.062 0.000 0.805 98 S HN 1.010 nan 8.310 nan 0.000 0.529 99 Y N -0.063 120.203 120.300 -0.056 0.000 4.929 99 Y HA -0.198 4.352 4.550 -0.000 0.000 0.253 99 Y C 0.243 176.120 175.900 -0.039 0.000 0.946 99 Y CA -0.093 57.967 58.100 -0.068 0.000 1.905 99 Y CB -2.259 36.159 38.460 -0.070 0.000 1.400 99 Y HN 0.234 nan 8.280 nan 0.000 0.531 100 I N 4.561 125.174 120.570 0.072 0.000 2.598 100 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 100 I C -1.580 174.552 176.117 0.024 0.000 1.140 100 I CA -1.439 59.894 61.300 0.055 0.000 1.420 100 I CB 0.564 38.586 38.000 0.036 0.000 1.387 100 I HN -0.164 nan 8.210 nan 0.000 0.553 101 P HA 0.239 nan 4.420 nan 0.000 0.278 101 P C -0.896 176.378 177.300 -0.044 0.000 1.258 101 P CA -0.459 62.611 63.100 -0.050 0.000 0.811 101 P CB 1.013 32.655 31.700 -0.098 0.000 1.063 102 T N 1.583 116.051 114.554 -0.143 0.000 2.792 102 T HA 0.492 4.842 4.350 -0.000 0.000 0.280 102 T C -0.552 174.035 174.700 -0.189 0.000 0.990 102 T CA 0.011 62.066 62.100 -0.076 0.000 0.960 102 T CB 0.014 68.844 68.868 -0.063 0.000 0.939 102 T HN 0.120 nan 8.240 nan 0.000 0.439 103 F N 1.661 121.581 119.950 -0.049 0.000 2.443 103 F HA 0.595 5.122 4.527 -0.000 0.000 0.335 103 F C 1.194 176.969 175.800 -0.042 0.000 1.104 103 F CA -0.462 57.502 58.000 -0.061 0.000 1.013 103 F CB 1.343 40.289 39.000 -0.091 0.000 1.136 103 F HN 0.681 nan 8.300 nan 0.000 0.470 104 G N 2.242 111.118 108.800 0.127 0.000 2.599 104 G HA2 0.225 4.185 3.960 -0.000 0.000 0.264 104 G HA3 0.225 4.185 3.960 -0.000 0.000 0.264 104 G C 0.578 175.552 174.900 0.124 0.000 1.200 104 G CA -0.622 44.531 45.100 0.089 0.000 0.896 104 G HN 0.725 nan 8.290 nan 0.000 0.536 105 R N 0.037 120.589 120.500 0.087 0.000 2.310 105 R HA 0.242 4.582 4.340 -0.000 0.000 0.202 105 R C 1.237 177.588 176.300 0.086 0.000 0.933 105 R CA 0.671 56.814 56.100 0.073 0.000 1.054 105 R CB -0.155 30.176 30.300 0.052 0.000 0.985 105 R HN 0.951 nan 8.270 nan 0.000 0.489 106 G N 0.375 109.244 108.800 0.115 0.000 2.712 106 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.683 106 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.683 106 G C -0.713 174.284 174.900 0.162 0.000 1.320 106 G CA -0.847 44.347 45.100 0.157 0.000 0.847 106 G HN 0.086 nan 8.290 nan 0.000 0.553 107 T N 0.263 114.949 114.554 0.220 0.000 2.879 107 T HA 0.601 4.951 4.350 -0.000 0.000 0.290 107 T C 0.002 174.832 174.700 0.216 0.000 0.993 107 T CA 0.240 62.458 62.100 0.196 0.000 0.975 107 T CB 1.686 70.678 68.868 0.207 0.000 0.981 107 T HN 1.116 nan 8.240 nan 0.000 0.439 108 S N 3.152 118.944 115.700 0.154 0.000 2.411 108 S HA 0.520 4.990 4.470 -0.000 0.000 0.294 108 S C -0.422 174.261 174.600 0.138 0.000 1.115 108 S CA -0.739 57.549 58.200 0.146 0.000 1.071 108 S CB -0.291 62.970 63.200 0.101 0.000 0.967 108 S HN 0.540 nan 8.310 nan 0.000 0.488 109 L N 7.181 128.512 121.223 0.181 0.000 2.307 109 L HA 0.690 5.030 4.340 -0.000 0.000 0.284 109 L C -1.108 175.817 176.870 0.091 0.000 1.023 109 L CA -0.183 54.735 54.840 0.129 0.000 0.810 109 L CB 1.115 43.252 42.059 0.130 0.000 1.231 109 L HN 0.637 nan 8.230 nan 0.000 0.423 110 I N 6.161 126.752 120.570 0.034 0.000 2.439 110 I HA 0.293 4.463 4.170 -0.000 0.000 0.283 110 I C -0.936 175.118 176.117 -0.106 0.000 1.023 110 I CA -0.751 60.508 61.300 -0.068 0.000 1.100 110 I CB 1.871 39.800 38.000 -0.119 0.000 1.238 110 I HN 0.223 nan 8.210 nan 0.000 0.445 111 V N 5.853 125.709 119.914 -0.096 0.000 2.304 111 V HA 0.206 4.326 4.120 -0.000 0.000 0.269 111 V C -0.059 175.986 176.094 -0.080 0.000 1.036 111 V CA -0.556 61.726 62.300 -0.031 0.000 0.840 111 V CB 0.175 32.001 31.823 0.005 0.000 1.036 111 V HN 0.565 nan 8.190 nan 0.000 0.466 112 H N 6.473 125.562 119.070 0.031 0.000 2.764 112 H HA 0.248 4.804 4.556 -0.000 0.000 0.341 112 H C -2.146 173.196 175.328 0.023 0.000 1.072 112 H CA -1.117 54.947 56.048 0.026 0.000 1.444 112 H CB 0.459 30.241 29.762 0.035 0.000 1.458 112 H HN 0.432 nan 8.280 nan 0.000 0.572 113 P HA -0.024 nan 4.420 nan 0.000 0.275 113 P C -0.951 176.395 177.300 0.078 0.000 1.228 113 P CA -0.304 62.825 63.100 0.048 0.000 0.786 113 P CB 0.645 32.319 31.700 -0.044 0.000 0.927 114 Y N 3.603 123.882 120.300 -0.036 0.000 2.452 114 Y HA 0.255 4.805 4.550 -0.000 0.000 0.348 114 Y C 0.003 175.860 175.900 -0.072 0.000 0.985 114 Y CA -0.607 57.472 58.100 -0.036 0.000 1.214 114 Y CB 0.069 38.514 38.460 -0.025 0.000 1.136 114 Y HN 0.139 nan 8.280 nan 0.000 0.523 115 I N 7.535 127.813 120.570 -0.487 0.000 2.256 115 I HA 0.025 4.195 4.170 -0.000 0.000 0.294 115 I C 1.209 176.946 176.117 -0.634 0.000 1.127 115 I CA 0.047 61.072 61.300 -0.458 0.000 1.247 115 I CB 0.392 38.203 38.000 -0.315 0.000 1.460 115 I HN 0.821 nan 8.210 nan 0.000 0.511 116 Q N 5.845 125.301 119.800 -0.574 0.000 2.096 116 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 116 Q C -0.028 175.853 176.000 -0.199 0.000 0.993 116 Q CA 2.091 57.671 55.803 -0.372 0.000 0.862 116 Q CB 0.044 28.768 28.738 -0.022 0.000 0.915 116 Q HN 0.662 nan 8.270 nan 0.000 0.416 117 N N 0.656 119.280 118.700 -0.126 0.000 2.762 117 N HA 0.313 5.053 4.740 -0.000 0.000 0.252 117 N C -2.767 172.713 175.510 -0.050 0.000 1.269 117 N CA -1.257 51.759 53.050 -0.057 0.000 0.799 117 N CB 1.628 40.117 38.487 0.003 0.000 1.173 117 N HN 0.129 nan 8.380 nan 0.000 0.516 118 P HA 0.116 nan 4.420 nan 0.000 0.269 118 P C -0.628 176.665 177.300 -0.010 0.000 1.209 118 P CA 0.172 63.238 63.100 -0.056 0.000 0.776 118 P CB 0.759 32.429 31.700 -0.051 0.000 0.876 119 D N 1.839 122.245 120.400 0.009 0.000 2.846 119 D HA 0.225 4.865 4.640 -0.000 0.000 0.279 119 D C -2.633 173.704 176.300 0.062 0.000 1.222 119 D CA -2.031 51.989 54.000 0.033 0.000 0.769 119 D CB 0.031 40.851 40.800 0.034 0.000 1.299 119 D HN 0.038 nan 8.370 nan 0.000 0.537 120 P HA 0.318 nan 4.420 nan 0.000 0.263 120 P C -0.885 176.462 177.300 0.079 0.000 1.175 120 P CA 0.209 63.376 63.100 0.112 0.000 0.761 120 P CB 0.847 32.642 31.700 0.158 0.000 0.794 121 A N 2.502 125.344 122.820 0.037 0.000 2.605 121 A HA 0.571 4.891 4.320 -0.000 0.000 0.294 121 A C -1.560 175.832 177.584 -0.320 0.000 1.062 121 A CA -0.491 51.403 52.037 -0.238 0.000 0.682 121 A CB 1.205 20.022 19.000 -0.305 0.000 1.278 121 A HN 0.235 nan 8.150 nan 0.000 0.410 122 V N 1.991 121.488 119.914 -0.694 0.000 2.407 122 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 122 V C -1.304 174.531 176.094 -0.432 0.000 1.018 122 V CA -0.281 61.768 62.300 -0.420 0.000 0.842 122 V CB 0.794 32.342 31.823 -0.459 0.000 0.996 122 V HN 0.754 nan 8.190 nan 0.000 0.426 123 Y N 2.213 122.567 120.300 0.090 0.000 2.549 123 Y HA 0.603 5.153 4.550 -0.000 0.000 0.339 123 Y C 0.229 176.214 175.900 0.143 0.000 1.053 123 Y CA -0.861 57.297 58.100 0.097 0.000 1.105 123 Y CB 1.775 40.298 38.460 0.106 0.000 1.258 123 Y HN 0.531 nan 8.280 nan 0.000 0.478 124 Q N 2.189 122.162 119.800 0.289 0.000 2.368 124 Q HA 0.512 4.852 4.340 -0.000 0.000 0.263 124 Q C -2.025 174.088 176.000 0.189 0.000 1.009 124 Q CA -0.789 55.149 55.803 0.224 0.000 0.818 124 Q CB 0.679 29.517 28.738 0.168 0.000 1.239 124 Q HN 0.585 nan 8.270 nan 0.000 0.464 125 L N 3.311 124.643 121.223 0.182 0.000 2.307 125 L HA 0.532 4.872 4.340 -0.000 0.000 0.282 125 L C 0.093 177.031 176.870 0.114 0.000 1.051 125 L CA -0.082 54.836 54.840 0.129 0.000 0.804 125 L CB 1.351 43.480 42.059 0.116 0.000 1.197 125 L HN 0.557 nan 8.230 nan 0.000 0.431 126 R N 0.867 121.418 120.500 0.085 0.000 2.643 126 R HA 0.329 4.669 4.340 -0.000 0.000 0.272 126 R C -0.646 175.686 176.300 0.053 0.000 0.995 126 R CA -0.792 55.353 56.100 0.075 0.000 1.032 126 R CB 1.060 31.400 30.300 0.067 0.000 1.126 126 R HN 0.658 nan 8.270 nan 0.000 0.505 127 D N 0.820 121.248 120.400 0.047 0.000 2.455 127 D HA -0.074 4.566 4.640 -0.000 0.000 0.241 127 D C 0.703 177.015 176.300 0.021 0.000 1.138 127 D CA 0.696 54.711 54.000 0.026 0.000 0.877 127 D CB 1.439 42.253 40.800 0.024 0.000 1.187 127 D HN 0.497 nan 8.370 nan 0.000 0.451 128 S N 2.890 118.597 115.700 0.011 0.000 2.423 128 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 128 S C 1.337 175.942 174.600 0.008 0.000 1.014 128 S CA 1.219 59.424 58.200 0.009 0.000 0.965 128 S CB 0.046 63.248 63.200 0.002 0.000 0.785 128 S HN 0.527 nan 8.310 nan 0.000 0.495 129 K N -0.332 120.072 120.400 0.007 0.000 2.344 129 K HA 0.245 4.564 4.320 -0.000 0.000 0.200 129 K C 0.389 176.996 176.600 0.011 0.000 1.132 129 K CA 0.130 56.421 56.287 0.007 0.000 0.935 129 K CB 0.284 32.786 32.500 0.003 0.000 1.089 129 K HN 0.166 nan 8.250 nan 0.000 0.496 130 S N 0.901 116.609 115.700 0.014 0.000 2.454 130 S HA 0.364 4.833 4.470 -0.000 0.000 0.306 130 S C -0.158 174.458 174.600 0.027 0.000 1.100 130 S CA -0.619 57.593 58.200 0.019 0.000 1.087 130 S CB 1.306 64.517 63.200 0.018 0.000 1.019 130 S HN 0.115 nan 8.310 nan 0.000 0.480 131 S N 3.387 119.104 115.700 0.029 0.000 2.625 131 S HA 0.234 4.704 4.470 -0.000 0.000 0.258 131 S C 0.496 175.123 174.600 0.044 0.000 1.256 131 S CA -0.010 58.211 58.200 0.036 0.000 0.983 131 S CB -0.112 63.108 63.200 0.033 0.000 1.032 131 S HN 0.942 nan 8.310 nan 0.000 0.572 132 D N -0.587 119.845 120.400 0.052 0.000 3.958 132 D HA -0.143 4.497 4.640 -0.000 0.000 0.210 132 D C -0.373 175.975 176.300 0.079 0.000 1.329 132 D CA 1.684 55.722 54.000 0.062 0.000 2.355 132 D CB -0.986 39.845 40.800 0.052 0.000 1.233 132 D HN 0.365 nan 8.370 nan 0.000 0.407 133 K N 2.108 122.549 120.400 0.068 0.000 2.453 133 K HA 0.327 4.647 4.320 -0.000 0.000 0.280 133 K C 0.547 177.200 176.600 0.089 0.000 1.045 133 K CA 0.503 56.836 56.287 0.075 0.000 1.059 133 K CB 0.465 32.993 32.500 0.048 0.000 0.901 133 K HN 0.571 nan 8.250 nan 0.000 0.475 134 S N 0.362 116.139 115.700 0.128 0.000 2.588 134 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 134 S C -0.801 173.928 174.600 0.214 0.000 1.157 134 S CA -0.977 57.312 58.200 0.149 0.000 0.824 134 S CB 1.561 64.854 63.200 0.155 0.000 1.126 134 S HN 0.121 nan 8.310 nan 0.000 0.464 135 V N 0.159 120.206 119.914 0.223 0.000 3.040 135 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 135 V C -0.537 175.756 176.094 0.331 0.000 1.115 135 V CA -0.709 61.772 62.300 0.301 0.000 0.998 135 V CB 1.890 33.845 31.823 0.221 0.000 1.042 135 V HN 1.221 nan 8.190 nan 0.000 0.433 136 c N 3.546 122.399 118.600 0.422 0.000 2.355 136 c HA 0.736 5.306 4.570 -0.000 0.000 0.332 136 c C -0.275 174.140 174.090 0.542 0.000 1.255 136 c CA -0.528 56.070 56.329 0.448 0.000 1.792 136 c CB 0.735 43.519 42.510 0.456 0.000 2.300 136 c HN 0.677 nan 8.230 nan 0.000 0.515 137 L N 4.333 125.840 121.223 0.474 0.000 2.342 137 L HA 0.576 4.916 4.340 -0.000 0.000 0.276 137 L C -0.973 176.105 176.870 0.348 0.000 0.997 137 L CA -0.212 54.885 54.840 0.429 0.000 0.838 137 L CB 0.474 42.744 42.059 0.351 0.000 1.224 137 L HN 0.617 nan 8.230 nan 0.000 0.416 138 F N 4.835 124.758 119.950 -0.045 0.000 2.404 138 F HA 0.712 5.239 4.527 -0.000 0.000 0.358 138 F C -0.001 175.873 175.800 0.122 0.000 1.120 138 F CA -0.019 57.776 58.000 -0.341 0.000 1.144 138 F CB 0.910 39.062 39.000 -1.413 0.000 1.133 138 F HN 0.601 nan 8.300 nan 0.000 0.495 139 T N 3.417 117.975 114.554 0.007 0.000 2.787 139 T HA 0.369 4.719 4.350 -0.000 0.000 0.297 139 T C -1.040 173.564 174.700 -0.161 0.000 1.221 139 T CA -0.351 61.687 62.100 -0.103 0.000 1.006 139 T CB 1.039 69.948 68.868 0.067 0.000 1.328 139 T HN 0.515 nan 8.240 nan 0.000 0.509 140 D N 0.126 120.329 120.400 -0.330 0.000 2.911 140 D HA -0.133 4.507 4.640 -0.000 0.000 0.227 140 D C -0.247 175.917 176.300 -0.226 0.000 1.164 140 D CA 1.433 55.297 54.000 -0.227 0.000 0.782 140 D CB -2.110 38.694 40.800 0.007 0.000 1.094 140 D HN 0.470 nan 8.370 nan 0.000 0.425 141 F N -0.220 119.562 119.950 -0.281 0.000 2.378 141 F HA 0.568 5.095 4.527 -0.000 0.000 0.325 141 F C 0.969 176.660 175.800 -0.183 0.000 1.097 141 F CA -1.526 56.325 58.000 -0.248 0.000 1.079 141 F CB 0.701 39.466 39.000 -0.392 0.000 1.240 141 F HN -0.206 nan 8.300 nan 0.000 0.519 142 D N -0.307 120.128 120.400 0.058 0.000 2.398 142 D HA 0.126 4.766 4.640 -0.000 0.000 0.247 142 D C 0.451 176.798 176.300 0.079 0.000 1.227 142 D CA -0.782 53.205 54.000 -0.023 0.000 0.980 142 D CB 0.613 41.389 40.800 -0.042 0.000 1.106 142 D HN 0.505 nan 8.370 nan 0.000 0.493 143 S N -0.715 115.002 115.700 0.027 0.000 2.660 143 S HA -0.070 4.400 4.470 -0.000 0.000 0.223 143 S C 1.240 175.854 174.600 0.023 0.000 0.963 143 S CA 0.120 58.364 58.200 0.072 0.000 0.932 143 S CB -0.181 63.069 63.200 0.084 0.000 0.775 143 S HN 0.348 nan 8.310 nan 0.000 0.531 144 Q N 1.150 120.972 119.800 0.037 0.000 2.245 144 Q HA 0.124 4.463 4.340 -0.000 0.000 0.201 144 Q C 0.552 176.576 176.000 0.040 0.000 0.955 144 Q CA 0.670 56.482 55.803 0.015 0.000 0.870 144 Q CB -0.361 28.389 28.738 0.020 0.000 0.945 144 Q HN 0.302 nan 8.270 nan 0.000 0.461 145 T N 1.781 116.393 114.554 0.096 0.000 2.814 145 T HA 0.194 4.544 4.350 -0.000 0.000 0.297 145 T C -0.088 174.648 174.700 0.060 0.000 0.956 145 T CA -0.305 61.827 62.100 0.054 0.000 1.123 145 T CB 0.253 69.100 68.868 -0.036 0.000 0.902 145 T HN 0.047 nan 8.240 nan 0.000 0.528 146 N N 2.785 121.505 118.700 0.033 0.000 2.469 146 N HA 0.266 5.006 4.740 -0.000 0.000 0.253 146 N C -0.771 174.774 175.510 0.058 0.000 0.970 146 N CA -0.361 52.727 53.050 0.063 0.000 0.940 146 N CB 1.684 40.204 38.487 0.054 0.000 1.128 146 N HN 0.287 nan 8.380 nan 0.000 0.503 147 V N 1.856 121.826 119.914 0.094 0.000 2.370 147 V HA 0.094 4.214 4.120 -0.000 0.000 0.257 147 V C 0.907 177.087 176.094 0.143 0.000 1.064 147 V CA -0.081 62.303 62.300 0.140 0.000 0.975 147 V CB 0.429 32.385 31.823 0.221 0.000 1.067 147 V HN 0.524 nan 8.190 nan 0.000 0.485 148 S N 4.027 119.793 115.700 0.110 0.000 2.672 148 S HA 0.386 4.856 4.470 -0.000 0.000 0.276 148 S C 0.120 174.768 174.600 0.081 0.000 1.207 148 S CA -0.710 57.540 58.200 0.084 0.000 1.002 148 S CB 1.001 64.233 63.200 0.054 0.000 0.998 148 S HN 0.724 nan 8.310 nan 0.000 0.542 149 Q N 1.287 121.120 119.800 0.055 0.000 2.535 149 Q HA 0.217 4.557 4.340 -0.000 0.000 0.228 149 Q C 0.161 176.159 176.000 -0.005 0.000 1.062 149 Q CA 0.132 55.952 55.803 0.029 0.000 0.967 149 Q CB 0.806 29.558 28.738 0.023 0.000 1.273 149 Q HN 0.627 nan 8.270 nan 0.000 0.554 150 S N 0.036 115.710 115.700 -0.043 0.000 2.687 150 S HA 0.347 4.817 4.470 -0.000 0.000 0.283 150 S C -0.468 174.092 174.600 -0.068 0.000 1.170 150 S CA -0.585 57.572 58.200 -0.070 0.000 1.008 150 S CB 0.721 63.849 63.200 -0.121 0.000 1.026 150 S HN 0.372 nan 8.310 nan 0.000 0.541 151 K N 2.745 123.105 120.400 -0.066 0.000 2.385 151 K HA 0.444 4.764 4.320 -0.000 0.000 0.229 151 K C -1.636 174.918 176.600 -0.078 0.000 1.089 151 K CA -0.207 56.044 56.287 -0.060 0.000 1.060 151 K CB -0.108 32.367 32.500 -0.042 0.000 1.698 151 K HN 0.559 nan 8.250 nan 0.000 0.469 152 D N 1.078 121.413 120.400 -0.108 0.000 2.400 152 D HA -0.008 4.632 4.640 -0.000 0.000 0.197 152 D C 0.598 176.784 176.300 -0.190 0.000 1.295 152 D CA 0.220 54.139 54.000 -0.135 0.000 0.878 152 D CB 0.806 41.518 40.800 -0.147 0.000 1.659 152 D HN 0.236 nan 8.370 nan 0.000 0.546 153 S N 2.762 118.375 115.700 -0.144 0.000 2.381 153 S HA -0.265 4.205 4.470 -0.000 0.000 0.230 153 S C 1.055 175.474 174.600 -0.302 0.000 1.052 153 S CA 1.484 59.602 58.200 -0.137 0.000 1.068 153 S CB -0.159 62.998 63.200 -0.073 0.000 0.918 153 S HN 0.476 nan 8.310 nan 0.000 0.448 154 D N 1.091 121.274 120.400 -0.362 0.000 2.352 154 D HA 0.236 4.876 4.640 -0.000 0.000 0.232 154 D C -0.326 175.408 176.300 -0.943 0.000 1.055 154 D CA 0.167 53.821 54.000 -0.576 0.000 0.891 154 D CB 0.083 40.690 40.800 -0.321 0.000 0.897 154 D HN 0.306 nan 8.370 nan 0.000 0.529 155 V N 1.656 121.056 119.914 -0.856 0.000 2.384 155 V HA 0.229 4.349 4.120 -0.000 0.000 0.287 155 V C -0.744 174.832 176.094 -0.864 0.000 1.020 155 V CA -0.837 60.964 62.300 -0.832 0.000 0.850 155 V CB 0.778 32.351 31.823 -0.416 0.000 0.987 155 V HN -0.059 nan 8.190 nan 0.000 0.436 156 Y N 4.954 124.819 120.300 -0.725 0.000 2.377 156 Y HA 0.739 5.289 4.550 -0.000 0.000 0.339 156 Y C 0.102 175.577 175.900 -0.707 0.000 1.011 156 Y CA -1.463 56.149 58.100 -0.813 0.000 1.093 156 Y CB 1.569 39.210 38.460 -1.364 0.000 1.201 156 Y HN 0.414 nan 8.280 nan 0.000 0.455 157 I N 2.814 123.264 120.570 -0.200 0.000 2.548 157 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 157 I C -0.491 175.704 176.117 0.130 0.000 1.103 157 I CA -0.883 60.402 61.300 -0.026 0.000 1.049 157 I CB 2.297 40.276 38.000 -0.035 0.000 1.232 157 I HN 0.646 nan 8.210 nan 0.000 0.429 158 T N 0.405 115.121 114.554 0.270 0.000 2.897 158 T HA 0.238 4.588 4.350 -0.000 0.000 0.294 158 T C -0.090 174.769 174.700 0.265 0.000 1.004 158 T CA -0.632 61.630 62.100 0.270 0.000 1.106 158 T CB 1.743 70.803 68.868 0.319 0.000 0.949 158 T HN 0.490 nan 8.240 nan 0.000 0.520 159 D N 1.234 121.758 120.400 0.205 0.000 2.362 159 D HA 0.036 4.676 4.640 -0.000 0.000 0.238 159 D C 0.358 176.792 176.300 0.223 0.000 1.212 159 D CA -0.210 53.909 54.000 0.199 0.000 0.902 159 D CB 0.557 41.446 40.800 0.149 0.000 1.180 159 D HN 0.729 nan 8.370 nan 0.000 0.445 160 K N 1.109 121.652 120.400 0.239 0.000 2.504 160 K HA 0.008 4.328 4.320 -0.000 0.000 0.278 160 K C -1.142 175.549 176.600 0.152 0.000 1.025 160 K CA 0.093 56.534 56.287 0.258 0.000 1.093 160 K CB -0.124 32.551 32.500 0.291 0.000 0.873 160 K HN 0.392 nan 8.250 nan 0.000 0.483 161 C N 5.608 124.971 119.300 0.104 0.000 2.481 161 C HA 0.409 4.869 4.460 -0.000 0.000 0.324 161 C C -0.732 174.247 174.990 -0.018 0.000 1.170 161 C CA -0.822 58.225 59.018 0.048 0.000 1.361 161 C CB 0.981 28.764 27.740 0.071 0.000 1.977 161 C HN 0.713 nan 8.230 nan 0.000 0.459 162 V N 8.120 128.009 119.914 -0.042 0.000 2.439 162 V HA 0.754 4.874 4.120 -0.000 0.000 0.282 162 V C -0.399 175.655 176.094 -0.067 0.000 1.039 162 V CA -0.120 62.127 62.300 -0.089 0.000 0.913 162 V CB 1.271 33.034 31.823 -0.099 0.000 0.983 162 V HN 0.886 nan 8.190 nan 0.000 0.460 163 L N 4.144 125.318 121.223 -0.081 0.000 2.319 163 L HA 0.863 5.203 4.340 -0.000 0.000 0.267 163 L C -0.726 176.108 176.870 -0.060 0.000 1.011 163 L CA -0.457 54.357 54.840 -0.042 0.000 0.818 163 L CB 1.616 43.671 42.059 -0.006 0.000 1.316 163 L HN 0.510 nan 8.230 nan 0.000 0.432 164 D N 2.063 122.453 120.400 -0.016 0.000 2.542 164 D HA 0.409 5.049 4.640 -0.000 0.000 0.252 164 D C -0.985 175.351 176.300 0.060 0.000 1.222 164 D CA -0.216 53.780 54.000 -0.007 0.000 0.895 164 D CB 1.293 42.083 40.800 -0.017 0.000 1.207 164 D HN 0.699 nan 8.370 nan 0.000 0.558 165 M N 4.454 124.147 119.600 0.154 0.000 3.422 165 M HA 0.177 4.657 4.480 -0.000 0.000 0.248 165 M C 1.706 178.087 176.300 0.135 0.000 1.433 165 M CA -0.357 55.043 55.300 0.167 0.000 1.592 165 M CB 0.377 33.129 32.600 0.254 0.000 1.078 165 M HN 0.295 nan 8.290 nan 0.000 0.578 166 R N -0.773 119.772 120.500 0.075 0.000 2.159 166 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 166 R C 1.898 178.230 176.300 0.052 0.000 1.131 166 R CA 1.793 57.927 56.100 0.056 0.000 0.982 166 R CB -0.445 29.874 30.300 0.032 0.000 0.868 166 R HN 0.424 nan 8.270 nan 0.000 0.453 167 S N 0.287 116.013 115.700 0.044 0.000 2.419 167 S HA 0.019 4.489 4.470 -0.000 0.000 0.233 167 S C 1.566 176.185 174.600 0.032 0.000 1.016 167 S CA 0.989 59.206 58.200 0.028 0.000 0.974 167 S CB -0.039 63.171 63.200 0.016 0.000 0.786 167 S HN 0.446 nan 8.310 nan 0.000 0.492 168 M N 0.526 120.157 119.600 0.053 0.000 2.404 168 M HA 0.193 4.673 4.480 -0.000 0.000 0.271 168 M C 0.147 176.513 176.300 0.111 0.000 1.128 168 M CA 0.091 55.424 55.300 0.055 0.000 0.982 168 M CB 0.324 32.930 32.600 0.011 0.000 1.445 168 M HN 0.067 nan 8.290 nan 0.000 0.495 169 D N 1.557 122.018 120.400 0.103 0.000 2.701 169 D HA -0.247 4.393 4.640 -0.000 0.000 0.235 169 D C -1.065 175.323 176.300 0.148 0.000 1.155 169 D CA 0.809 54.867 54.000 0.096 0.000 0.649 169 D CB -0.881 39.961 40.800 0.069 0.000 1.050 169 D HN 0.443 nan 8.370 nan 0.000 0.425 170 F N 0.256 120.200 119.950 -0.010 0.000 2.529 170 F HA 0.549 5.076 4.527 -0.000 0.000 0.320 170 F C -0.450 175.333 175.800 -0.028 0.000 1.118 170 F CA -0.759 57.229 58.000 -0.020 0.000 0.915 170 F CB 1.089 40.073 39.000 -0.027 0.000 1.161 170 F HN -0.065 nan 8.300 nan 0.000 0.445 171 K N 3.061 122.979 120.400 -0.804 0.000 2.400 171 K HA 0.897 5.217 4.320 -0.000 0.000 0.246 171 K C -1.485 174.498 176.600 -1.029 0.000 0.995 171 K CA -0.990 54.877 56.287 -0.700 0.000 0.840 171 K CB 2.095 34.411 32.500 -0.307 0.000 1.293 171 K HN 0.671 nan 8.250 nan 0.000 0.445 172 S N 0.326 115.672 115.700 -0.589 0.000 2.537 172 S HA 0.384 4.854 4.470 -0.000 0.000 0.271 172 S C -1.388 172.993 174.600 -0.365 0.000 1.148 172 S CA -1.157 56.750 58.200 -0.487 0.000 0.868 172 S CB 1.036 64.042 63.200 -0.324 0.000 1.115 172 S HN 0.585 nan 8.310 nan 0.000 0.461 173 N N 1.630 120.019 118.700 -0.518 0.000 2.498 173 N HA 0.721 5.461 4.740 -0.000 0.000 0.287 173 N C -0.717 174.379 175.510 -0.690 0.000 1.097 173 N CA -0.274 52.398 53.050 -0.629 0.000 0.973 173 N CB 1.696 39.592 38.487 -0.984 0.000 1.153 173 N HN 0.935 nan 8.380 nan 0.000 0.472 174 S N -0.595 114.922 115.700 -0.306 0.000 2.533 174 S HA 0.824 5.294 4.470 -0.000 0.000 0.271 174 S C -1.364 173.343 174.600 0.178 0.000 1.143 174 S CA -0.970 57.193 58.200 -0.061 0.000 0.891 174 S CB 1.620 64.820 63.200 0.000 0.000 1.105 174 S HN 0.629 nan 8.310 nan 0.000 0.468 175 A N 2.037 125.042 122.820 0.309 0.000 2.401 175 A HA 0.871 5.191 4.320 -0.000 0.000 0.310 175 A C -0.967 176.940 177.584 0.538 0.000 1.075 175 A CA -0.852 51.438 52.037 0.422 0.000 0.746 175 A CB 1.720 21.021 19.000 0.501 0.000 1.277 175 A HN 1.179 nan 8.150 nan 0.000 0.425 176 V N 0.788 121.048 119.914 0.577 0.000 2.555 176 V HA 0.793 4.912 4.120 -0.000 0.000 0.302 176 V C 0.194 176.667 176.094 0.632 0.000 1.038 176 V CA -0.152 62.519 62.300 0.618 0.000 0.887 176 V CB 1.564 33.672 31.823 0.475 0.000 0.991 176 V HN 1.391 nan 8.190 nan 0.000 0.434 177 A N 4.789 127.948 122.820 0.566 0.000 2.359 177 A HA 0.918 5.238 4.320 -0.000 0.000 0.303 177 A C -1.351 176.494 177.584 0.435 0.000 1.066 177 A CA -0.567 51.609 52.037 0.231 0.000 0.730 177 A CB 1.139 19.937 19.000 -0.338 0.000 1.211 177 A HN 1.257 nan 8.150 nan 0.000 0.439 178 W N 1.146 122.459 121.300 0.021 0.000 3.107 178 W HA 0.816 5.476 4.660 -0.000 0.000 0.331 178 W C -0.778 175.464 176.519 -0.462 0.000 1.204 178 W CA -0.669 56.614 57.345 -0.103 0.000 1.184 178 W CB 1.285 30.765 29.460 0.034 0.000 1.421 178 W HN 1.031 nan 8.180 nan 0.000 0.544 179 S N 0.891 116.214 115.700 -0.628 0.000 2.548 179 S HA 0.150 4.620 4.470 -0.000 0.000 0.278 179 S C -0.269 174.111 174.600 -0.367 0.000 1.150 179 S CA -0.471 57.265 58.200 -0.775 0.000 0.907 179 S CB 1.299 63.636 63.200 -1.438 0.000 1.108 179 S HN 0.832 nan 8.310 nan 0.000 0.459 180 N N 2.216 120.808 118.700 -0.180 0.000 2.331 180 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 180 N C 0.500 175.964 175.510 -0.078 0.000 1.019 180 N CA 0.383 53.398 53.050 -0.058 0.000 0.881 180 N CB -0.171 38.312 38.487 -0.007 0.000 0.972 180 N HN 0.494 nan 8.380 nan 0.000 0.435 181 K N 1.113 121.418 120.400 -0.160 0.000 2.616 181 K HA -0.127 4.193 4.320 -0.000 0.000 0.276 181 K C 1.028 177.628 176.600 -0.000 0.000 0.979 181 K CA 0.373 56.602 56.287 -0.097 0.000 1.055 181 K CB 0.396 32.812 32.500 -0.141 0.000 0.826 181 K HN -0.042 nan 8.250 nan 0.000 0.490 182 S N 1.896 117.599 115.700 0.005 0.000 2.343 182 S HA -0.121 4.349 4.470 -0.000 0.000 0.219 182 S C -0.152 174.478 174.600 0.049 0.000 1.033 182 S CA 1.567 59.781 58.200 0.023 0.000 1.014 182 S CB -0.148 63.056 63.200 0.006 0.000 0.915 182 S HN 0.703 nan 8.310 nan 0.000 0.435 183 D N 0.702 121.132 120.400 0.049 0.000 2.639 183 D HA 0.346 4.986 4.640 -0.000 0.000 0.233 183 D C -1.082 175.278 176.300 0.099 0.000 1.161 183 D CA -0.040 53.988 54.000 0.047 0.000 1.003 183 D CB -0.121 40.684 40.800 0.009 0.000 1.034 183 D HN 0.255 nan 8.370 nan 0.000 0.514 184 F N 1.197 121.120 119.950 -0.046 0.000 2.529 184 F HA 0.682 5.209 4.527 -0.000 0.000 0.320 184 F C -1.133 174.650 175.800 -0.028 0.000 1.118 184 F CA -0.769 57.200 58.000 -0.052 0.000 0.915 184 F CB 1.321 40.283 39.000 -0.063 0.000 1.161 184 F HN 0.138 nan 8.300 nan 0.000 0.445 185 A N 3.779 126.102 122.820 -0.827 0.000 2.589 185 A HA 0.426 4.746 4.320 -0.000 0.000 0.296 185 A C 0.193 177.370 177.584 -0.678 0.000 1.062 185 A CA -0.597 51.105 52.037 -0.558 0.000 0.686 185 A CB 0.519 19.370 19.000 -0.249 0.000 1.282 185 A HN 0.927 nan 8.150 nan 0.000 0.404 186 c N 0.809 119.207 118.600 -0.337 0.000 2.396 186 c HA -0.085 4.485 4.570 -0.000 0.000 0.277 186 c C 3.059 177.145 174.090 -0.007 0.000 1.231 186 c CA 1.872 58.139 56.329 -0.105 0.000 1.775 186 c CB -1.552 41.020 42.510 0.104 0.000 2.036 186 c HN 1.025 nan 8.230 nan 0.000 0.484 187 A N 1.764 124.521 122.820 -0.104 0.000 1.940 187 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 187 A C 1.788 179.213 177.584 -0.264 0.000 1.176 187 A CA 2.035 53.910 52.037 -0.270 0.000 0.631 187 A CB -0.844 17.940 19.000 -0.360 0.000 0.814 187 A HN 0.927 nan 8.150 nan 0.000 0.446 188 N N -1.447 117.098 118.700 -0.260 0.000 2.214 188 N HA 0.406 5.146 4.740 -0.000 0.000 0.214 188 N C 1.321 176.690 175.510 -0.234 0.000 1.132 188 N CA 0.584 53.497 53.050 -0.227 0.000 0.856 188 N CB 0.323 38.678 38.487 -0.220 0.000 1.020 188 N HN 0.289 nan 8.380 nan 0.000 0.509 189 A N 1.498 124.158 122.820 -0.267 0.000 1.832 189 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 189 A C 0.778 178.141 177.584 -0.369 0.000 1.200 189 A CA 0.840 52.673 52.037 -0.339 0.000 0.610 189 A CB -0.759 18.032 19.000 -0.349 0.000 0.842 189 A HN 0.319 nan 8.150 nan 0.000 0.444 190 F N 0.578 120.471 119.950 -0.096 0.000 2.974 190 F HA 0.277 4.804 4.527 -0.000 0.000 0.292 190 F C 0.429 176.129 175.800 -0.167 0.000 1.209 190 F CA -0.425 57.481 58.000 -0.156 0.000 1.366 190 F CB -0.534 38.246 39.000 -0.367 0.000 1.033 190 F HN 0.187 nan 8.300 nan 0.000 0.516 191 N N 1.206 119.890 118.700 -0.027 0.000 2.455 191 N HA 0.208 4.947 4.740 -0.000 0.000 0.280 191 N C -0.062 175.421 175.510 -0.044 0.000 1.055 191 N CA -0.213 52.807 53.050 -0.049 0.000 0.961 191 N CB 0.280 38.713 38.487 -0.090 0.000 1.121 191 N HN 0.164 nan 8.380 nan 0.000 0.476 192 N N 1.253 119.930 118.700 -0.038 0.000 6.676 192 N HA -0.289 4.451 4.740 -0.000 0.000 0.411 192 N C 0.332 175.831 175.510 -0.018 0.000 0.940 192 N CA 1.180 54.213 53.050 -0.029 0.000 1.544 192 N CB -0.818 37.648 38.487 -0.034 0.000 0.789 192 N HN 0.744 nan 8.380 nan 0.000 0.394 193 S N -1.914 113.779 115.700 -0.013 0.000 2.062 193 S HA -0.284 4.186 4.470 -0.000 0.000 0.214 193 S C 0.409 175.015 174.600 0.011 0.000 1.117 193 S CA 1.892 60.091 58.200 -0.002 0.000 1.732 193 S CB -0.974 62.222 63.200 -0.007 0.000 2.356 193 S HN 0.795 nan 8.310 nan 0.000 0.584 194 I N 2.027 122.603 120.570 0.010 0.000 2.509 194 I HA 0.588 4.758 4.170 -0.000 0.000 0.293 194 I C -0.755 175.353 176.117 -0.014 0.000 1.020 194 I CA -1.404 59.905 61.300 0.015 0.000 1.088 194 I CB 1.527 39.557 38.000 0.051 0.000 1.267 194 I HN 0.354 nan 8.210 nan 0.000 0.430 195 I N 5.615 126.176 120.570 -0.014 0.000 2.306 195 I HA 0.497 4.667 4.170 -0.000 0.000 0.288 195 I C -2.246 173.854 176.117 -0.028 0.000 1.036 195 I CA -1.723 59.566 61.300 -0.018 0.000 1.221 195 I CB 0.764 38.763 38.000 -0.001 0.000 1.385 195 I HN 0.428 nan 8.210 nan 0.000 0.472 196 P HA 0.100 nan 4.420 nan 0.000 0.210 196 P C -0.362 176.976 177.300 0.063 0.000 1.192 196 P CA 0.919 63.978 63.100 -0.068 0.000 0.913 196 P CB 0.234 31.845 31.700 -0.148 0.000 0.774 197 E N -3.602 116.633 120.200 0.058 0.000 6.013 197 E HA -0.013 4.337 4.350 -0.000 0.000 0.552 197 E C -1.544 175.108 176.600 0.087 0.000 1.683 197 E CA -0.474 55.970 56.400 0.073 0.000 3.042 197 E CB -1.426 28.331 29.700 0.096 0.000 0.789 197 E HN -0.060 nan 8.360 nan 0.000 0.264 198 D N 1.962 122.413 120.400 0.085 0.000 2.631 198 D HA 0.162 4.801 4.640 -0.000 0.000 0.227 198 D C -0.148 176.221 176.300 0.115 0.000 1.146 198 D CA 0.238 54.298 54.000 0.100 0.000 1.009 198 D CB -0.198 40.650 40.800 0.079 0.000 1.057 198 D HN 0.428 nan 8.370 nan 0.000 0.509 199 T N -2.079 112.548 114.554 0.121 0.000 2.770 199 T HA 0.368 4.718 4.350 -0.000 0.000 0.281 199 T C 0.028 174.772 174.700 0.074 0.000 0.981 199 T CA -0.838 61.300 62.100 0.064 0.000 0.955 199 T CB 0.794 69.636 68.868 -0.044 0.000 1.060 199 T HN 0.060 nan 8.240 nan 0.000 0.531 200 F N 1.276 121.106 119.950 -0.200 0.000 2.404 200 F HA 0.599 5.126 4.527 -0.000 0.000 0.354 200 F C -1.526 174.049 175.800 -0.375 0.000 1.122 200 F CA -2.206 55.692 58.000 -0.170 0.000 1.080 200 F CB 0.278 39.205 39.000 -0.122 0.000 1.131 200 F HN 0.469 nan 8.300 nan 0.000 0.471 201 F N 7.297 126.863 119.950 -0.639 0.000 2.307 201 F HA 0.413 4.940 4.527 -0.000 0.000 0.369 201 F C -2.007 173.311 175.800 -0.802 0.000 1.076 201 F CA -2.304 55.325 58.000 -0.619 0.000 1.149 201 F CB 0.384 39.203 39.000 -0.301 0.000 1.410 201 F HN 0.382 nan 8.300 nan 0.000 0.481 202 P HA -0.069 nan 4.420 nan 0.000 0.261 202 P C -0.248 176.964 177.300 -0.145 0.000 1.173 202 P CA 0.194 63.003 63.100 -0.485 0.000 0.760 202 P CB 0.786 32.394 31.700 -0.152 0.000 0.783 203 S N 3.723 119.391 115.700 -0.054 0.000 2.488 203 S HA 0.357 4.826 4.470 -0.000 0.000 0.310 203 S C -1.980 172.637 174.600 0.027 0.000 1.093 203 S CA -1.328 56.868 58.200 -0.007 0.000 1.129 203 S CB -0.292 62.911 63.200 0.005 0.000 0.989 203 S HN 0.241 nan 8.310 nan 0.000 0.479 204 P HA 0.224 nan 4.420 nan 0.000 0.225 204 P C 0.176 177.495 177.300 0.032 0.000 1.813 204 P CA -0.288 62.838 63.100 0.042 0.000 1.013 204 P CB 0.106 31.835 31.700 0.048 0.000 1.961 205 E N 0.000 120.218 120.200 0.029 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.413 56.400 0.022 0.000 0.976 205 E CB 0.000 29.712 29.700 0.021 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440