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 2een_1_A DATA FIRST_RESID 2 DATA SEQUENCE YEVELKGYAN DEIFEKVRET FEFMRKEIHE DIYYQHPCRD FSKTDEALRI DATA SEQUENCE RIKRFNGHNE VFLTYKGPKI DEKSKTRLEI EVEIQEDVDK YFELLDRLGF DATA SEQUENCE KEVLKVVKTR EKYYVEKGVT ITLDEVEGLG KFIEIETLVK EKDEIPEAVE DATA SEQUENCE KLEKILRELG VEKFERRSYL ELLLEKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.881 175.900 -0.031 0.000 1.272 2 Y CA 0.000 58.086 58.100 -0.023 0.000 1.940 2 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 3 E N 2.322 122.587 120.200 0.108 0.000 2.001 3 E HA 0.507 4.861 4.350 0.006 0.000 0.279 3 E C -1.250 175.375 176.600 0.043 0.000 1.045 3 E CA -0.415 56.009 56.400 0.040 0.000 0.833 3 E CB 0.709 30.406 29.700 -0.004 0.000 1.077 3 E HN 0.461 nan 8.360 nan 0.000 0.397 4 V N 4.766 124.697 119.914 0.028 0.000 2.508 4 V HA 0.126 4.250 4.120 0.006 0.000 0.281 4 V C 0.229 176.317 176.094 -0.010 0.000 1.041 4 V CA 0.285 62.587 62.300 0.004 0.000 1.016 4 V CB 0.947 32.765 31.823 -0.010 0.000 0.984 4 V HN 0.716 nan 8.190 nan 0.000 0.478 5 E N 4.888 125.080 120.200 -0.014 0.000 2.292 5 E HA 0.682 5.035 4.350 0.006 0.000 0.272 5 E C -1.764 174.836 176.600 -0.001 0.000 0.881 5 E CA -0.695 55.697 56.400 -0.013 0.000 0.754 5 E CB 1.869 31.555 29.700 -0.024 0.000 1.201 5 E HN 0.601 nan 8.360 nan 0.000 0.425 6 L N 3.271 124.513 121.223 0.032 0.000 2.370 6 L HA 0.616 4.960 4.340 0.006 0.000 0.266 6 L C -0.631 176.318 176.870 0.132 0.000 1.002 6 L CA -0.919 53.980 54.840 0.097 0.000 0.818 6 L CB 2.205 44.348 42.059 0.140 0.000 1.325 6 L HN 0.486 nan 8.230 nan 0.000 0.418 7 K N 0.739 121.246 120.400 0.179 0.000 2.464 7 K HA 0.799 5.123 4.320 0.006 0.000 0.253 7 K C -1.038 175.648 176.600 0.143 0.000 0.933 7 K CA -0.480 55.881 56.287 0.123 0.000 0.801 7 K CB 2.523 35.014 32.500 -0.015 0.000 1.271 7 K HN 0.726 nan 8.250 nan 0.000 0.430 8 G N 1.729 110.551 108.800 0.037 0.000 2.619 8 G HA2 0.408 4.372 3.960 0.006 0.000 0.296 8 G HA3 0.408 4.372 3.960 0.006 0.000 0.296 8 G C -1.780 173.078 174.900 -0.070 0.000 1.334 8 G CA -0.612 44.405 45.100 -0.139 0.000 0.934 8 G HN 0.416 nan 8.290 nan 0.000 0.476 9 Y N 0.109 120.304 120.300 -0.175 0.000 2.336 9 Y HA 0.500 5.053 4.550 0.005 0.000 0.331 9 Y C 0.984 176.722 175.900 -0.270 0.000 1.211 9 Y CA 0.950 58.823 58.100 -0.377 0.000 1.346 9 Y CB 1.470 39.709 38.460 -0.368 0.000 1.271 9 Y HN 0.743 nan 8.280 nan 0.000 0.538 10 A N 2.349 125.059 122.820 -0.184 0.000 2.486 10 A HA 0.861 5.185 4.320 0.006 0.000 0.277 10 A C -0.994 176.420 177.584 -0.283 0.000 1.282 10 A CA -0.572 51.387 52.037 -0.130 0.000 0.784 10 A CB 1.629 20.682 19.000 0.090 0.000 1.350 10 A HN 0.878 nan 8.150 nan 0.000 0.454 11 N N -2.208 116.264 118.700 -0.379 0.000 3.261 11 N HA 0.220 4.964 4.740 0.006 0.000 0.248 11 N C -0.643 174.587 175.510 -0.467 0.000 1.498 11 N CA -0.335 52.468 53.050 -0.413 0.000 0.884 11 N CB 0.146 38.503 38.487 -0.217 0.000 1.428 11 N HN 0.215 nan 8.380 nan 0.000 0.517 12 D N -0.150 120.057 120.400 -0.322 0.000 2.158 12 D HA -0.208 4.435 4.640 0.006 0.000 0.197 12 D C 1.130 177.400 176.300 -0.050 0.000 0.995 12 D CA 1.453 55.349 54.000 -0.173 0.000 0.846 12 D CB 0.089 40.830 40.800 -0.100 0.000 0.941 12 D HN 0.762 nan 8.370 nan 0.000 0.456 13 E N 0.623 120.786 120.200 -0.062 0.000 2.031 13 E HA -0.163 4.191 4.350 0.006 0.000 0.193 13 E C 2.357 178.969 176.600 0.021 0.000 0.994 13 E CA 0.732 57.119 56.400 -0.020 0.000 0.800 13 E CB -0.110 29.569 29.700 -0.035 0.000 0.752 13 E HN 0.232 nan 8.360 nan 0.000 0.447 14 I N 0.308 120.897 120.570 0.032 0.000 2.226 14 I HA -0.236 3.938 4.170 0.006 0.000 0.245 14 I C 2.182 178.431 176.117 0.219 0.000 1.100 14 I CA 0.676 62.038 61.300 0.103 0.000 1.374 14 I CB -0.295 37.769 38.000 0.107 0.000 1.057 14 I HN 0.143 nan 8.210 nan 0.000 0.413 15 F N 1.166 121.090 119.950 -0.043 0.000 2.095 15 F HA -0.218 4.312 4.527 0.005 0.000 0.298 15 F C 2.691 178.442 175.800 -0.081 0.000 1.104 15 F CA 1.335 59.303 58.000 -0.053 0.000 1.232 15 F CB -0.902 38.084 39.000 -0.023 0.000 0.987 15 F HN 0.070 nan 8.300 nan 0.000 0.475 16 E N 0.428 120.715 120.200 0.145 0.000 2.077 16 E HA -0.213 4.141 4.350 0.006 0.000 0.193 16 E C 2.262 178.856 176.600 -0.011 0.000 0.989 16 E CA 0.937 57.363 56.400 0.044 0.000 0.800 16 E CB -0.318 29.400 29.700 0.031 0.000 0.746 16 E HN 0.351 nan 8.360 nan 0.000 0.452 17 K N 0.263 120.660 120.400 -0.005 0.000 2.097 17 K HA -0.099 4.225 4.320 0.006 0.000 0.206 17 K C 2.091 178.638 176.600 -0.089 0.000 1.049 17 K CA 1.057 57.320 56.287 -0.041 0.000 0.933 17 K CB 0.075 32.565 32.500 -0.017 0.000 0.717 17 K HN -0.065 nan 8.250 nan 0.000 0.442 18 V N 1.411 121.273 119.914 -0.086 0.000 2.358 18 V HA -0.215 3.909 4.120 0.006 0.000 0.246 18 V C 2.235 178.158 176.094 -0.286 0.000 1.047 18 V CA 1.736 63.950 62.300 -0.143 0.000 1.035 18 V CB -0.445 31.213 31.823 -0.275 0.000 0.658 18 V HN 0.345 nan 8.190 nan 0.000 0.452 19 R N -0.031 120.298 120.500 -0.285 0.000 2.152 19 R HA -0.099 4.245 4.340 0.006 0.000 0.232 19 R C 1.758 178.052 176.300 -0.011 0.000 1.117 19 R CA 0.998 57.025 56.100 -0.122 0.000 0.981 19 R CB -0.141 30.137 30.300 -0.038 0.000 0.870 19 R HN 0.503 nan 8.270 nan 0.000 0.451 20 E N -0.495 119.667 120.200 -0.064 0.000 2.474 20 E HA 0.052 4.406 4.350 0.006 0.000 0.195 20 E C 0.687 177.211 176.600 -0.127 0.000 1.039 20 E CA 0.477 56.842 56.400 -0.059 0.000 0.881 20 E CB 1.056 30.723 29.700 -0.055 0.000 0.970 20 E HN 0.231 nan 8.360 nan 0.000 0.486 21 T N -0.460 113.954 114.554 -0.233 0.000 2.987 21 T HA 0.194 4.548 4.350 0.006 0.000 0.248 21 T C 0.036 174.364 174.700 -0.620 0.000 0.997 21 T CA 0.164 61.951 62.100 -0.521 0.000 1.013 21 T CB 0.406 68.745 68.868 -0.882 0.000 1.077 21 T HN -0.087 nan 8.240 nan 0.000 0.483 22 F N 1.479 121.481 119.950 0.088 0.000 2.579 22 F HA 0.618 5.147 4.527 0.004 0.000 0.324 22 F C 0.097 176.101 175.800 0.339 0.000 1.058 22 F CA -2.081 56.039 58.000 0.200 0.000 0.944 22 F CB 1.128 40.252 39.000 0.206 0.000 1.245 22 F HN -0.192 nan 8.300 nan 0.000 0.477 23 E N 1.473 121.997 120.200 0.540 0.000 2.366 23 E HA 0.099 4.453 4.350 0.006 0.000 0.266 23 E C -1.051 175.777 176.600 0.379 0.000 1.015 23 E CA -0.066 56.560 56.400 0.376 0.000 0.906 23 E CB 0.201 30.051 29.700 0.250 0.000 0.979 23 E HN 0.378 nan 8.360 nan 0.000 0.443 24 F N 5.570 125.586 119.950 0.110 0.000 2.456 24 F HA 0.189 4.719 4.527 0.005 0.000 0.358 24 F C 0.472 176.141 175.800 -0.218 0.000 1.095 24 F CA -0.036 57.801 58.000 -0.273 0.000 1.216 24 F CB 0.558 39.457 39.000 -0.168 0.000 1.125 24 F HN 0.639 nan 8.300 nan 0.000 0.549 25 M N 4.800 123.784 119.600 -1.026 0.000 2.530 25 M HA 0.248 4.732 4.480 0.006 0.000 0.245 25 M C 0.001 175.587 176.300 -1.189 0.000 1.198 25 M CA 0.625 55.448 55.300 -0.796 0.000 1.225 25 M CB 0.191 32.507 32.600 -0.473 0.000 1.232 25 M HN 0.611 nan 8.290 nan 0.000 0.494 26 R N 0.089 119.786 120.500 -1.338 0.000 2.728 26 R HA 0.464 4.808 4.340 0.006 0.000 0.274 26 R C -1.707 174.362 176.300 -0.385 0.000 1.032 26 R CA -0.995 54.560 56.100 -0.907 0.000 0.866 26 R CB 1.641 31.684 30.300 -0.428 0.000 1.263 26 R HN -0.062 nan 8.270 nan 0.000 0.475 27 K N 1.207 121.658 120.400 0.084 0.000 2.182 27 K HA 0.345 4.668 4.320 0.006 0.000 0.262 27 K C -1.148 175.530 176.600 0.131 0.000 0.957 27 K CA -0.509 55.883 56.287 0.175 0.000 0.842 27 K CB 1.651 34.315 32.500 0.273 0.000 1.099 27 K HN 0.660 nan 8.250 nan 0.000 0.438 28 E N 3.400 123.647 120.200 0.077 0.000 2.343 28 E HA 0.372 4.726 4.350 0.006 0.000 0.270 28 E C -0.901 175.750 176.600 0.085 0.000 0.895 28 E CA -0.845 55.648 56.400 0.156 0.000 0.767 28 E CB 2.315 32.114 29.700 0.166 0.000 1.248 28 E HN 0.437 nan 8.360 nan 0.000 0.440 29 I N 1.875 122.563 120.570 0.197 0.000 2.377 29 I HA 0.279 4.453 4.170 0.006 0.000 0.293 29 I C -0.415 175.899 176.117 0.327 0.000 0.987 29 I CA -0.428 60.968 61.300 0.160 0.000 1.185 29 I CB 0.980 39.062 38.000 0.136 0.000 1.341 29 I HN 0.375 nan 8.210 nan 0.000 0.455 30 H N 5.194 124.320 119.070 0.094 0.000 2.529 30 H HA 0.422 4.982 4.556 0.007 0.000 0.348 30 H C -1.053 174.323 175.328 0.079 0.000 1.079 30 H CA -0.852 55.254 56.048 0.096 0.000 1.198 30 H CB 1.840 31.655 29.762 0.088 0.000 1.521 30 H HN 0.511 nan 8.280 nan 0.000 0.514 31 E N 3.042 123.353 120.200 0.185 0.000 2.235 31 E HA 0.157 4.511 4.350 0.006 0.000 0.252 31 E C -1.214 175.444 176.600 0.097 0.000 0.886 31 E CA -0.744 55.731 56.400 0.125 0.000 0.767 31 E CB 1.443 31.206 29.700 0.105 0.000 1.205 31 E HN 0.477 nan 8.360 nan 0.000 0.421 32 D N 2.805 123.257 120.400 0.086 0.000 2.192 32 D HA 0.409 5.053 4.640 0.006 0.000 0.246 32 D C -0.210 176.082 176.300 -0.013 0.000 1.042 32 D CA -0.325 53.672 54.000 -0.006 0.000 0.847 32 D CB 1.796 42.567 40.800 -0.048 0.000 1.186 32 D HN 0.331 nan 8.370 nan 0.000 0.461 33 I N 2.357 122.877 120.570 -0.083 0.000 2.382 33 I HA 0.215 4.389 4.170 0.006 0.000 0.286 33 I C -0.766 175.170 176.117 -0.301 0.000 1.002 33 I CA -0.781 60.452 61.300 -0.111 0.000 1.135 33 I CB 0.892 38.879 38.000 -0.021 0.000 1.288 33 I HN 0.155 nan 8.210 nan 0.000 0.448 34 Y N 5.365 125.574 120.300 -0.152 0.000 2.334 34 Y HA 0.459 5.013 4.550 0.006 0.000 0.328 34 Y C -0.434 175.357 175.900 -0.182 0.000 1.130 34 Y CA -0.170 57.903 58.100 -0.044 0.000 1.163 34 Y CB 1.292 39.780 38.460 0.047 0.000 1.207 34 Y HN 0.339 nan 8.280 nan 0.000 0.471 35 Y N 0.555 121.100 120.300 0.408 0.000 2.549 35 Y HA 0.449 5.003 4.550 0.006 0.000 0.339 35 Y C -0.244 175.945 175.900 0.482 0.000 1.053 35 Y CA -1.164 57.181 58.100 0.408 0.000 1.105 35 Y CB 1.683 40.403 38.460 0.434 0.000 1.258 35 Y HN 0.410 nan 8.280 nan 0.000 0.478 36 Q N 1.229 121.320 119.800 0.484 0.000 2.266 36 Q HA 0.228 4.572 4.340 0.006 0.000 0.261 36 Q C -1.041 174.952 176.000 -0.011 0.000 0.985 36 Q CA -0.644 55.293 55.803 0.223 0.000 0.873 36 Q CB 0.842 29.644 28.738 0.107 0.000 1.306 36 Q HN 0.685 nan 8.270 nan 0.000 0.447 37 H N 4.920 123.594 119.070 -0.659 0.000 2.652 37 H HA 0.150 4.710 4.556 0.006 0.000 0.349 37 H C -1.758 173.188 175.328 -0.636 0.000 1.099 37 H CA -1.535 53.989 56.048 -0.872 0.000 1.417 37 H CB 1.413 30.431 29.762 -1.240 0.000 1.457 37 H HN 0.604 nan 8.280 nan 0.000 0.568 38 P HA -0.059 nan 4.420 nan 0.000 0.221 38 P C 0.798 178.010 177.300 -0.146 0.000 1.150 38 P CA 0.871 63.699 63.100 -0.453 0.000 0.800 38 P CB 0.348 31.697 31.700 -0.585 0.000 0.787 39 C N -0.908 118.467 119.300 0.124 0.000 3.097 39 C HA 0.283 4.747 4.460 0.006 0.000 0.335 39 C C 1.369 176.351 174.990 -0.014 0.000 1.283 39 C CA -0.383 58.684 59.018 0.081 0.000 1.778 39 C CB -0.472 27.343 27.740 0.125 0.000 2.365 39 C HN 0.269 nan 8.230 nan 0.000 0.627 40 R N 0.751 121.187 120.500 -0.106 0.000 2.837 40 R HA 0.586 4.929 4.340 0.006 0.000 0.271 40 R C -1.902 174.291 176.300 -0.178 0.000 0.993 40 R CA -0.428 55.560 56.100 -0.187 0.000 0.931 40 R CB 0.750 30.886 30.300 -0.274 0.000 1.206 40 R HN -0.090 nan 8.270 nan 0.000 0.474 41 D N 1.611 121.972 120.400 -0.064 0.000 2.411 41 D HA 0.126 4.770 4.640 0.006 0.000 0.225 41 D C 0.259 176.638 176.300 0.132 0.000 1.156 41 D CA -0.615 53.386 54.000 0.002 0.000 0.874 41 D CB 0.346 41.163 40.800 0.027 0.000 1.034 41 D HN 0.429 nan 8.370 nan 0.000 0.502 42 F N 1.693 121.697 119.950 0.089 0.000 2.250 42 F HA -0.188 4.343 4.527 0.007 0.000 0.301 42 F C 2.662 178.497 175.800 0.058 0.000 1.077 42 F CA 1.004 59.061 58.000 0.096 0.000 1.348 42 F CB -0.956 38.139 39.000 0.158 0.000 1.040 42 F HN 0.408 nan 8.300 nan 0.000 0.509 43 S N -0.975 114.869 115.700 0.240 0.000 2.447 43 S HA -0.109 4.365 4.470 0.006 0.000 0.233 43 S C 1.855 176.511 174.600 0.094 0.000 1.006 43 S CA 0.656 58.934 58.200 0.130 0.000 0.957 43 S CB -0.175 63.081 63.200 0.093 0.000 0.773 43 S HN 0.199 nan 8.310 nan 0.000 0.507 44 K N 1.355 121.816 120.400 0.103 0.000 2.284 44 K HA 0.113 4.437 4.320 0.006 0.000 0.198 44 K C 2.015 178.660 176.600 0.076 0.000 1.048 44 K CA 1.400 57.730 56.287 0.071 0.000 0.987 44 K CB -0.471 32.063 32.500 0.056 0.000 0.800 44 K HN 0.724 nan 8.250 nan 0.000 0.486 45 T N -1.824 112.799 114.554 0.116 0.000 3.069 45 T HA 0.033 4.387 4.350 0.006 0.000 0.252 45 T C 0.235 174.980 174.700 0.074 0.000 1.053 45 T CA 0.174 62.339 62.100 0.108 0.000 0.964 45 T CB -0.011 68.956 68.868 0.165 0.000 1.005 45 T HN 0.070 nan 8.240 nan 0.000 0.532 46 D N 1.109 121.544 120.400 0.059 0.000 2.746 46 D HA -0.143 4.500 4.640 0.006 0.000 0.236 46 D C -0.363 175.885 176.300 -0.087 0.000 1.129 46 D CA 0.728 54.725 54.000 -0.005 0.000 0.691 46 D CB -1.360 39.433 40.800 -0.012 0.000 1.077 46 D HN 0.782 nan 8.370 nan 0.000 0.432 47 E N -0.775 119.341 120.200 -0.140 0.000 2.264 47 E HA 0.845 5.199 4.350 0.006 0.000 0.260 47 E C -0.349 175.861 176.600 -0.650 0.000 0.961 47 E CA -0.727 55.393 56.400 -0.468 0.000 0.834 47 E CB 1.795 31.160 29.700 -0.560 0.000 1.230 47 E HN 0.222 nan 8.360 nan 0.000 0.412 48 A N 1.103 123.454 122.820 -0.781 0.000 2.574 48 A HA 0.649 4.973 4.320 0.006 0.000 0.297 48 A C -2.047 175.388 177.584 -0.248 0.000 1.062 48 A CA -0.550 51.259 52.037 -0.381 0.000 0.686 48 A CB 1.292 20.257 19.000 -0.057 0.000 1.285 48 A HN 0.346 nan 8.150 nan 0.000 0.403 49 L N 1.425 122.744 121.223 0.160 0.000 2.438 49 L HA 0.849 5.193 4.340 0.006 0.000 0.270 49 L C -0.423 176.624 176.870 0.295 0.000 0.972 49 L CA -0.114 54.881 54.840 0.258 0.000 0.831 49 L CB 1.635 43.959 42.059 0.441 0.000 1.273 49 L HN 0.911 nan 8.230 nan 0.000 0.405 50 R N 5.087 125.644 120.500 0.095 0.000 2.740 50 R HA 0.673 5.017 4.340 0.006 0.000 0.273 50 R C -1.896 174.394 176.300 -0.018 0.000 0.998 50 R CA -0.735 55.317 56.100 -0.081 0.000 0.900 50 R CB 1.722 31.649 30.300 -0.621 0.000 1.223 50 R HN 0.716 nan 8.270 nan 0.000 0.466 51 I N 3.508 124.105 120.570 0.046 0.000 2.362 51 I HA 0.404 4.578 4.170 0.006 0.000 0.289 51 I C -0.217 175.892 176.117 -0.013 0.000 0.994 51 I CA -0.804 60.498 61.300 0.003 0.000 1.158 51 I CB 1.766 39.766 38.000 0.001 0.000 1.315 51 I HN 0.523 nan 8.210 nan 0.000 0.451 52 R N 7.585 128.072 120.500 -0.022 0.000 2.445 52 R HA 0.663 5.007 4.340 0.006 0.000 0.308 52 R C -1.477 174.849 176.300 0.044 0.000 0.961 52 R CA -0.526 55.568 56.100 -0.009 0.000 0.862 52 R CB 1.318 31.577 30.300 -0.068 0.000 1.144 52 R HN 0.593 nan 8.270 nan 0.000 0.447 53 I N 4.295 124.900 120.570 0.058 0.000 2.339 53 I HA 0.286 4.460 4.170 0.006 0.000 0.290 53 I C -0.243 175.936 176.117 0.103 0.000 0.994 53 I CA -0.614 60.733 61.300 0.078 0.000 1.191 53 I CB 1.704 39.765 38.000 0.102 0.000 1.343 53 I HN 0.497 nan 8.210 nan 0.000 0.458 54 K N 7.506 127.998 120.400 0.154 0.000 2.274 54 K HA 0.562 4.886 4.320 0.006 0.000 0.262 54 K C -0.894 175.872 176.600 0.276 0.000 0.961 54 K CA -0.701 55.755 56.287 0.283 0.000 0.833 54 K CB 1.119 33.838 32.500 0.365 0.000 1.102 54 K HN 0.570 nan 8.250 nan 0.000 0.436 55 R N 4.210 124.883 120.500 0.289 0.000 2.437 55 R HA 0.468 4.812 4.340 0.006 0.000 0.310 55 R C -1.116 175.329 176.300 0.241 0.000 0.955 55 R CA -0.755 55.420 56.100 0.124 0.000 0.851 55 R CB 0.894 31.244 30.300 0.084 0.000 1.161 55 R HN 0.524 nan 8.270 nan 0.000 0.446 56 F N -1.023 119.000 119.950 0.121 0.000 2.688 56 F HA 0.343 4.875 4.527 0.007 0.000 0.308 56 F C -0.443 175.406 175.800 0.081 0.000 1.117 56 F CA -1.588 56.474 58.000 0.103 0.000 0.976 56 F CB 1.072 40.141 39.000 0.115 0.000 1.291 56 F HN 0.451 nan 8.300 nan 0.000 0.439 57 N N 1.459 120.263 118.700 0.172 0.000 2.708 57 N HA -0.034 4.710 4.740 0.006 0.000 0.251 57 N C 1.112 176.395 175.510 -0.378 0.000 1.017 57 N CA 2.050 55.100 53.050 0.000 0.000 0.742 57 N CB -0.975 37.635 38.487 0.204 0.000 0.943 57 N HN 1.726 nan 8.380 nan 0.000 0.539 58 G N -2.500 106.119 108.800 -0.301 0.000 2.179 58 G HA2 -0.344 3.620 3.960 0.006 0.000 0.260 58 G HA3 -0.344 3.620 3.960 0.006 0.000 0.260 58 G C -0.050 174.588 174.900 -0.437 0.000 0.977 58 G CA 0.613 45.504 45.100 -0.348 0.000 0.641 58 G HN 0.660 nan 8.290 nan 0.000 0.533 59 H N 0.407 119.274 119.070 -0.339 0.000 2.496 59 H HA 0.582 5.142 4.556 0.006 0.000 0.342 59 H C -0.082 174.938 175.328 -0.513 0.000 1.170 59 H CA -0.480 55.279 56.048 -0.482 0.000 1.274 59 H CB 1.042 30.338 29.762 -0.777 0.000 1.538 59 H HN 0.215 nan 8.280 nan 0.000 0.542 60 N N 1.548 120.122 118.700 -0.211 0.000 2.430 60 N HA 0.189 4.933 4.740 0.006 0.000 0.290 60 N C -0.792 174.649 175.510 -0.115 0.000 1.063 60 N CA -0.437 52.527 53.050 -0.143 0.000 0.883 60 N CB 2.634 41.077 38.487 -0.073 0.000 1.465 60 N HN 0.571 nan 8.380 nan 0.000 0.493 61 E N 0.836 121.013 120.200 -0.038 0.000 2.256 61 E HA 0.618 4.972 4.350 0.006 0.000 0.267 61 E C -0.885 175.607 176.600 -0.180 0.000 0.892 61 E CA -0.941 55.402 56.400 -0.096 0.000 0.775 61 E CB 2.848 32.650 29.700 0.170 0.000 1.207 61 E HN 0.124 nan 8.360 nan 0.000 0.420 62 V N 2.891 122.496 119.914 -0.515 0.000 2.656 62 V HA 0.525 4.649 4.120 0.006 0.000 0.307 62 V C -1.134 174.496 176.094 -0.774 0.000 1.051 62 V CA -0.774 61.273 62.300 -0.421 0.000 0.893 62 V CB 1.007 32.640 31.823 -0.317 0.000 0.999 62 V HN 0.525 nan 8.190 nan 0.000 0.426 63 F N 3.858 123.693 119.950 -0.192 0.000 2.576 63 F HA 0.720 5.251 4.527 0.008 0.000 0.313 63 F C -0.544 175.123 175.800 -0.223 0.000 1.078 63 F CA -0.862 57.018 58.000 -0.201 0.000 0.921 63 F CB 2.011 40.922 39.000 -0.148 0.000 1.232 63 F HN 0.337 nan 8.300 nan 0.000 0.459 64 L N 2.211 123.401 121.223 -0.054 0.000 2.305 64 L HA 0.770 5.114 4.340 0.006 0.000 0.284 64 L C -0.713 176.153 176.870 -0.007 0.000 1.013 64 L CA 0.140 54.926 54.840 -0.090 0.000 0.819 64 L CB 1.272 43.230 42.059 -0.168 0.000 1.227 64 L HN 0.626 nan 8.230 nan 0.000 0.417 65 T N 4.605 119.160 114.554 0.001 0.000 2.881 65 T HA 0.354 4.708 4.350 0.006 0.000 0.290 65 T C -1.534 173.201 174.700 0.057 0.000 1.000 65 T CA -0.230 61.883 62.100 0.021 0.000 0.978 65 T CB 1.021 69.875 68.868 -0.023 0.000 0.997 65 T HN 0.425 nan 8.240 nan 0.000 0.443 66 Y N 2.669 122.949 120.300 -0.034 0.000 2.360 66 Y HA 0.617 5.171 4.550 0.007 0.000 0.337 66 Y C -0.456 175.418 175.900 -0.043 0.000 1.039 66 Y CA -0.818 57.259 58.100 -0.038 0.000 1.109 66 Y CB 0.958 39.402 38.460 -0.027 0.000 1.201 66 Y HN 0.394 nan 8.280 nan 0.000 0.458 67 K N 4.634 124.500 120.400 -0.890 0.000 2.345 67 K HA 0.503 4.827 4.320 0.006 0.000 0.255 67 K C -0.180 175.818 176.600 -1.003 0.000 0.934 67 K CA -0.858 55.024 56.287 -0.676 0.000 0.801 67 K CB 1.978 34.282 32.500 -0.326 0.000 1.137 67 K HN 0.956 nan 8.250 nan 0.000 0.424 68 G N 2.629 111.118 108.800 -0.519 0.000 2.543 68 G HA2 0.359 4.323 3.960 0.006 0.000 0.290 68 G HA3 0.359 4.323 3.960 0.006 0.000 0.290 68 G C -2.578 172.232 174.900 -0.150 0.000 1.310 68 G CA -1.256 43.701 45.100 -0.239 0.000 1.025 68 G HN 0.236 nan 8.290 nan 0.000 0.502 69 P HA 0.146 nan 4.420 nan 0.000 0.269 69 P C -0.295 176.988 177.300 -0.028 0.000 1.215 69 P CA -0.084 62.994 63.100 -0.036 0.000 0.780 69 P CB 0.544 32.247 31.700 0.005 0.000 0.898 70 K N 2.265 122.643 120.400 -0.037 0.000 2.401 70 K HA 0.097 4.421 4.320 0.006 0.000 0.278 70 K C 1.112 177.693 176.600 -0.033 0.000 1.018 70 K CA 0.237 56.502 56.287 -0.036 0.000 0.981 70 K CB 0.133 32.609 32.500 -0.040 0.000 0.933 70 K HN 0.512 nan 8.250 nan 0.000 0.477 71 I N -2.021 118.520 120.570 -0.048 0.000 4.082 71 I HA 0.231 4.405 4.170 0.006 0.000 0.337 71 I C -0.189 175.877 176.117 -0.085 0.000 1.352 71 I CA -0.285 60.974 61.300 -0.067 0.000 1.097 71 I CB 0.490 38.427 38.000 -0.106 0.000 1.048 71 I HN 0.338 nan 8.210 nan 0.000 0.393 72 D N 1.072 121.426 120.400 -0.077 0.000 2.649 72 D HA 0.251 4.895 4.640 0.006 0.000 0.249 72 D C 0.550 176.816 176.300 -0.057 0.000 1.112 72 D CA -0.380 53.575 54.000 -0.076 0.000 0.850 72 D CB 1.925 42.671 40.800 -0.089 0.000 1.399 72 D HN 0.050 nan 8.370 nan 0.000 0.503 73 E N 1.729 121.898 120.200 -0.052 0.000 2.285 73 E HA -0.004 4.350 4.350 0.006 0.000 0.194 73 E C 0.822 177.395 176.600 -0.044 0.000 0.997 73 E CA 0.862 57.238 56.400 -0.040 0.000 0.845 73 E CB 0.101 29.780 29.700 -0.035 0.000 0.782 73 E HN 0.251 nan 8.360 nan 0.000 0.491 74 K N 0.045 120.409 120.400 -0.060 0.000 2.374 74 K HA 0.223 4.547 4.320 0.006 0.000 0.196 74 K C -0.118 176.431 176.600 -0.084 0.000 1.023 74 K CA 0.075 56.315 56.287 -0.080 0.000 1.103 74 K CB 0.760 33.201 32.500 -0.098 0.000 0.848 74 K HN 0.187 nan 8.250 nan 0.000 0.528 75 S N -1.753 113.910 115.700 -0.061 0.000 2.752 75 S HA 0.382 4.855 4.470 0.006 0.000 0.284 75 S C -0.351 174.226 174.600 -0.039 0.000 1.189 75 S CA -1.008 57.163 58.200 -0.048 0.000 0.835 75 S CB 1.104 64.271 63.200 -0.056 0.000 1.192 75 S HN -0.029 nan 8.310 nan 0.000 0.506 76 K N 0.749 121.128 120.400 -0.035 0.000 2.410 76 K HA 0.241 4.565 4.320 0.006 0.000 0.200 76 K C -0.317 176.258 176.600 -0.042 0.000 1.023 76 K CA -0.056 56.203 56.287 -0.047 0.000 1.149 76 K CB 0.036 32.498 32.500 -0.063 0.000 0.859 76 K HN 0.580 nan 8.250 nan 0.000 0.514 77 T N 3.402 117.935 114.554 -0.035 0.000 2.908 77 T HA 0.023 4.377 4.350 0.006 0.000 0.301 77 T C 0.187 174.886 174.700 -0.001 0.000 1.019 77 T CA 0.263 62.354 62.100 -0.015 0.000 1.152 77 T CB 0.215 69.062 68.868 -0.035 0.000 0.966 77 T HN 0.413 nan 8.240 nan 0.000 0.540 78 R N 2.309 122.839 120.500 0.049 0.000 2.716 78 R HA 0.506 4.850 4.340 0.006 0.000 0.271 78 R C -1.335 175.053 176.300 0.145 0.000 1.028 78 R CA -1.120 55.021 56.100 0.068 0.000 0.883 78 R CB 1.087 31.374 30.300 -0.021 0.000 1.250 78 R HN 0.552 nan 8.270 nan 0.000 0.465 79 L N 0.841 122.160 121.223 0.161 0.000 2.426 79 L HA 0.316 4.660 4.340 0.006 0.000 0.271 79 L C -0.738 176.144 176.870 0.020 0.000 1.169 79 L CA 0.298 55.199 54.840 0.101 0.000 0.836 79 L CB 0.666 42.804 42.059 0.133 0.000 1.112 79 L HN 0.703 nan 8.230 nan 0.000 0.465 80 E N 5.287 125.483 120.200 -0.006 0.000 2.314 80 E HA 0.507 4.861 4.350 0.006 0.000 0.272 80 E C -1.386 175.236 176.600 0.035 0.000 0.884 80 E CA -0.636 55.765 56.400 0.002 0.000 0.753 80 E CB 2.684 32.362 29.700 -0.037 0.000 1.213 80 E HN 0.527 nan 8.360 nan 0.000 0.432 81 I N 1.967 122.597 120.570 0.100 0.000 2.447 81 I HA 0.321 4.495 4.170 0.006 0.000 0.287 81 I C -0.671 175.482 176.117 0.060 0.000 1.023 81 I CA -0.441 60.906 61.300 0.078 0.000 1.083 81 I CB 1.850 39.914 38.000 0.107 0.000 1.245 81 I HN 0.479 nan 8.210 nan 0.000 0.434 82 E N 6.493 126.708 120.200 0.026 0.000 2.272 82 E HA 0.690 5.044 4.350 0.006 0.000 0.269 82 E C -1.611 175.020 176.600 0.052 0.000 0.877 82 E CA -0.734 55.685 56.400 0.033 0.000 0.755 82 E CB 2.626 32.324 29.700 -0.004 0.000 1.192 82 E HN 0.433 nan 8.360 nan 0.000 0.422 83 V N 0.529 120.479 119.914 0.060 0.000 2.823 83 V HA 0.591 4.715 4.120 0.006 0.000 0.312 83 V C -0.516 175.590 176.094 0.019 0.000 1.072 83 V CA -0.963 61.357 62.300 0.033 0.000 0.937 83 V CB 1.739 33.552 31.823 -0.016 0.000 1.013 83 V HN 0.820 nan 8.190 nan 0.000 0.430 84 E N 2.329 122.499 120.200 -0.049 0.000 2.227 84 E HA 0.521 4.875 4.350 0.006 0.000 0.282 84 E C -0.982 175.385 176.600 -0.388 0.000 1.015 84 E CA -0.781 55.428 56.400 -0.318 0.000 0.823 84 E CB 1.504 31.019 29.700 -0.308 0.000 1.081 84 E HN 0.764 nan 8.360 nan 0.000 0.396 85 I N 5.235 125.468 120.570 -0.562 0.000 2.281 85 I HA 0.017 4.191 4.170 0.006 0.000 0.293 85 I C 1.064 176.950 176.117 -0.384 0.000 1.085 85 I CA 0.154 61.102 61.300 -0.587 0.000 1.257 85 I CB 0.824 38.320 38.000 -0.840 0.000 1.430 85 I HN 0.604 nan 8.210 nan 0.000 0.489 86 Q N 5.240 124.899 119.800 -0.235 0.000 2.389 86 Q HA 0.019 4.363 4.340 0.006 0.000 0.204 86 Q C -0.112 175.829 176.000 -0.099 0.000 0.944 86 Q CA 0.577 56.283 55.803 -0.162 0.000 0.908 86 Q CB 0.397 29.070 28.738 -0.108 0.000 1.002 86 Q HN 0.742 nan 8.270 nan 0.000 0.493 87 E N -1.247 118.918 120.200 -0.057 0.000 2.429 87 E HA 0.159 4.513 4.350 0.006 0.000 0.280 87 E C -1.286 175.351 176.600 0.061 0.000 1.068 87 E CA -0.870 55.526 56.400 -0.007 0.000 0.837 87 E CB 0.719 30.420 29.700 0.002 0.000 1.357 87 E HN -0.155 nan 8.360 nan 0.000 0.455 88 D N 0.475 120.911 120.400 0.060 0.000 2.689 88 D HA -0.149 4.495 4.640 0.006 0.000 0.237 88 D C 1.164 177.564 176.300 0.167 0.000 1.148 88 D CA 0.892 54.948 54.000 0.093 0.000 0.656 88 D CB -1.395 39.446 40.800 0.069 0.000 1.050 88 D HN 0.354 nan 8.370 nan 0.000 0.426 89 V N 0.214 120.190 119.914 0.104 0.000 2.324 89 V HA -0.283 3.841 4.120 0.006 0.000 0.250 89 V C 2.174 178.363 176.094 0.158 0.000 1.060 89 V CA 2.108 64.443 62.300 0.059 0.000 1.042 89 V CB -0.113 31.734 31.823 0.041 0.000 0.650 89 V HN 0.249 nan 8.190 nan 0.000 0.450 90 D N -0.009 120.538 120.400 0.245 0.000 2.182 90 D HA -0.149 4.495 4.640 0.006 0.000 0.201 90 D C 2.220 178.654 176.300 0.223 0.000 0.986 90 D CA 1.109 55.304 54.000 0.326 0.000 0.847 90 D CB -0.193 40.725 40.800 0.196 0.000 0.942 90 D HN 0.483 nan 8.370 nan 0.000 0.467 91 K N -0.318 120.151 120.400 0.115 0.000 2.097 91 K HA -0.122 4.201 4.320 0.006 0.000 0.205 91 K C 2.123 178.679 176.600 -0.073 0.000 1.050 91 K CA 0.698 56.983 56.287 -0.003 0.000 0.938 91 K CB -0.157 32.288 32.500 -0.092 0.000 0.718 91 K HN 0.230 nan 8.250 nan 0.000 0.442 92 Y N -0.113 120.117 120.300 -0.116 0.000 2.200 92 Y HA -0.175 4.380 4.550 0.007 0.000 0.290 92 Y C 2.040 177.827 175.900 -0.188 0.000 1.137 92 Y CA 1.171 59.142 58.100 -0.214 0.000 1.163 92 Y CB -0.299 37.954 38.460 -0.345 0.000 0.988 92 Y HN -0.063 nan 8.280 nan 0.000 0.518 93 F N 0.134 120.163 119.950 0.132 0.000 2.134 93 F HA -0.203 4.328 4.527 0.006 0.000 0.299 93 F C 2.481 178.318 175.800 0.061 0.000 1.097 93 F CA 1.758 59.822 58.000 0.108 0.000 1.264 93 F CB -0.772 38.304 39.000 0.127 0.000 1.001 93 F HN 0.110 nan 8.300 nan 0.000 0.479 94 E N 0.154 120.487 120.200 0.222 0.000 2.072 94 E HA -0.216 4.138 4.350 0.006 0.000 0.191 94 E C 2.226 178.856 176.600 0.051 0.000 0.985 94 E CA 0.857 57.328 56.400 0.118 0.000 0.801 94 E CB -0.237 29.507 29.700 0.075 0.000 0.750 94 E HN 0.273 nan 8.360 nan 0.000 0.452 95 L N 1.054 122.268 121.223 -0.015 0.000 2.017 95 L HA -0.177 4.167 4.340 0.006 0.000 0.208 95 L C 2.133 178.982 176.870 -0.035 0.000 1.073 95 L CA 1.631 56.432 54.840 -0.065 0.000 0.745 95 L CB -0.573 41.384 42.059 -0.171 0.000 0.894 95 L HN 0.233 nan 8.230 nan 0.000 0.432 96 L N -0.590 120.590 121.223 -0.072 0.000 2.042 96 L HA -0.249 4.095 4.340 0.006 0.000 0.210 96 L C 2.347 179.285 176.870 0.113 0.000 1.076 96 L CA 1.762 56.542 54.840 -0.099 0.000 0.749 96 L CB -0.775 41.035 42.059 -0.415 0.000 0.893 96 L HN 0.380 nan 8.230 nan 0.000 0.432 97 D N -0.228 120.247 120.400 0.126 0.000 2.097 97 D HA -0.185 4.459 4.640 0.006 0.000 0.195 97 D C 2.336 178.698 176.300 0.104 0.000 0.989 97 D CA 1.123 55.214 54.000 0.153 0.000 0.827 97 D CB 0.150 41.039 40.800 0.149 0.000 0.966 97 D HN -0.019 nan 8.370 nan 0.000 0.456 98 R N -0.091 120.453 120.500 0.073 0.000 2.120 98 R HA -0.027 4.317 4.340 0.006 0.000 0.234 98 R C 2.279 178.608 176.300 0.048 0.000 1.123 98 R CA 0.497 56.624 56.100 0.046 0.000 0.975 98 R CB -0.753 29.561 30.300 0.024 0.000 0.866 98 R HN 0.379 nan 8.270 nan 0.000 0.446 99 L N -0.405 120.873 121.223 0.091 0.000 2.610 99 L HA 0.075 4.419 4.340 0.006 0.000 0.232 99 L C 1.142 178.028 176.870 0.026 0.000 1.149 99 L CA 0.719 55.628 54.840 0.115 0.000 0.872 99 L CB -0.132 42.077 42.059 0.250 0.000 0.992 99 L HN 0.420 nan 8.230 nan 0.000 0.447 100 G N -0.697 108.114 108.800 0.018 0.000 2.159 100 G HA2 -0.269 3.695 3.960 0.006 0.000 0.227 100 G HA3 -0.269 3.695 3.960 0.006 0.000 0.227 100 G C 0.014 174.784 174.900 -0.215 0.000 0.986 100 G CA -0.633 44.395 45.100 -0.121 0.000 0.651 100 G HN 0.144 nan 8.290 nan 0.000 0.523 101 F N 2.139 122.065 119.950 -0.039 0.000 2.421 101 F HA 0.548 5.079 4.527 0.006 0.000 0.358 101 F C 0.802 176.730 175.800 0.214 0.000 1.115 101 F CA -0.351 57.666 58.000 0.029 0.000 1.160 101 F CB 1.078 40.026 39.000 -0.087 0.000 1.123 101 F HN -0.226 nan 8.300 nan 0.000 0.508 102 K N 2.845 123.455 120.400 0.350 0.000 2.164 102 K HA 0.199 4.523 4.320 0.006 0.000 0.258 102 K C -0.179 176.619 176.600 0.332 0.000 0.951 102 K CA -0.780 55.697 56.287 0.317 0.000 0.844 102 K CB 1.720 34.306 32.500 0.144 0.000 1.099 102 K HN 0.641 nan 8.250 nan 0.000 0.435 103 E N 1.926 122.240 120.200 0.190 0.000 2.415 103 E HA -0.018 4.336 4.350 0.006 0.000 0.263 103 E C 0.099 176.706 176.600 0.012 0.000 0.995 103 E CA -0.050 56.300 56.400 -0.083 0.000 0.915 103 E CB 0.664 30.303 29.700 -0.102 0.000 0.951 103 E HN 0.244 nan 8.360 nan 0.000 0.449 104 V N 4.938 124.862 119.914 0.017 0.000 2.581 104 V HA 0.148 4.271 4.120 0.006 0.000 0.240 104 V C 0.260 176.384 176.094 0.049 0.000 1.054 104 V CA 0.364 62.705 62.300 0.068 0.000 1.076 104 V CB 0.140 32.037 31.823 0.123 0.000 0.748 104 V HN 0.603 nan 8.190 nan 0.000 0.474 105 L N -0.635 120.622 121.223 0.056 0.000 2.794 105 L HA 0.470 4.814 4.340 0.006 0.000 0.261 105 L C -1.466 175.461 176.870 0.096 0.000 0.989 105 L CA -0.486 54.392 54.840 0.063 0.000 0.900 105 L CB 2.140 44.237 42.059 0.064 0.000 1.473 105 L HN -0.072 nan 8.230 nan 0.000 0.414 106 K N 2.140 122.585 120.400 0.075 0.000 2.274 106 K HA 0.725 5.049 4.320 0.006 0.000 0.262 106 K C -1.511 175.157 176.600 0.113 0.000 0.961 106 K CA -0.750 55.588 56.287 0.085 0.000 0.833 106 K CB 2.089 34.610 32.500 0.035 0.000 1.102 106 K HN 0.382 nan 8.250 nan 0.000 0.436 107 V N 3.881 123.898 119.914 0.170 0.000 2.384 107 V HA 0.312 4.436 4.120 0.006 0.000 0.287 107 V C -0.269 175.894 176.094 0.114 0.000 1.020 107 V CA -0.889 61.502 62.300 0.152 0.000 0.850 107 V CB 1.607 33.585 31.823 0.259 0.000 0.987 107 V HN 0.430 nan 8.190 nan 0.000 0.436 108 V N 5.981 125.932 119.914 0.062 0.000 2.555 108 V HA 0.744 4.868 4.120 0.006 0.000 0.302 108 V C -0.161 175.944 176.094 0.018 0.000 1.038 108 V CA -0.657 61.678 62.300 0.059 0.000 0.887 108 V CB 1.776 33.629 31.823 0.050 0.000 0.991 108 V HN 1.058 nan 8.190 nan 0.000 0.434 109 K N 1.525 121.946 120.400 0.035 0.000 2.578 109 K HA 0.754 5.078 4.320 0.006 0.000 0.287 109 K C -1.031 175.566 176.600 -0.006 0.000 1.010 109 K CA -0.845 55.431 56.287 -0.018 0.000 0.889 109 K CB 2.163 34.597 32.500 -0.110 0.000 1.514 109 K HN 0.604 nan 8.250 nan 0.000 0.424 110 T N -1.187 113.357 114.554 -0.016 0.000 2.888 110 T HA 0.575 4.929 4.350 0.006 0.000 0.284 110 T C -0.656 174.001 174.700 -0.071 0.000 1.017 110 T CA -0.946 61.142 62.100 -0.020 0.000 1.022 110 T CB 1.542 70.432 68.868 0.037 0.000 1.013 110 T HN 0.732 nan 8.240 nan 0.000 0.465 111 R N 1.356 121.780 120.500 -0.126 0.000 2.514 111 R HA 0.369 4.713 4.340 0.006 0.000 0.296 111 R C -1.274 174.995 176.300 -0.052 0.000 1.012 111 R CA -0.436 55.582 56.100 -0.137 0.000 0.897 111 R CB 1.499 31.601 30.300 -0.330 0.000 1.184 111 R HN 0.804 nan 8.270 nan 0.000 0.440 112 E N 3.860 124.069 120.200 0.016 0.000 2.134 112 E HA 0.222 4.576 4.350 0.006 0.000 0.278 112 E C -0.892 175.751 176.600 0.073 0.000 0.959 112 E CA -0.640 55.838 56.400 0.129 0.000 0.783 112 E CB 1.897 31.762 29.700 0.276 0.000 1.095 112 E HN 0.317 nan 8.360 nan 0.000 0.399 113 K N 2.715 123.027 120.400 -0.146 0.000 2.156 113 K HA 0.373 4.697 4.320 0.006 0.000 0.271 113 K C -1.090 175.250 176.600 -0.433 0.000 0.995 113 K CA -0.472 55.702 56.287 -0.187 0.000 0.890 113 K CB 0.962 33.325 32.500 -0.228 0.000 1.073 113 K HN 0.383 nan 8.250 nan 0.000 0.454 114 Y N 0.735 121.018 120.300 -0.028 0.000 2.425 114 Y HA 0.166 4.721 4.550 0.008 0.000 0.344 114 Y C -0.626 175.255 175.900 -0.033 0.000 0.969 114 Y CA -1.064 57.057 58.100 0.034 0.000 1.052 114 Y CB 1.277 39.799 38.460 0.103 0.000 1.215 114 Y HN 0.473 nan 8.280 nan 0.000 0.451 115 Y N 2.576 122.897 120.300 0.036 0.000 2.393 115 Y HA 0.362 4.916 4.550 0.007 0.000 0.338 115 Y C 0.082 175.942 175.900 -0.067 0.000 1.029 115 Y CA 0.030 58.112 58.100 -0.028 0.000 1.239 115 Y CB 0.684 39.145 38.460 0.001 0.000 1.170 115 Y HN 0.549 nan 8.280 nan 0.000 0.515 116 V N 5.142 124.637 119.914 -0.698 0.000 2.490 116 V HA 0.080 4.204 4.120 0.006 0.000 0.238 116 V C 0.052 175.820 176.094 -0.543 0.000 1.056 116 V CA 1.365 63.234 62.300 -0.720 0.000 1.075 116 V CB -0.043 31.322 31.823 -0.764 0.000 0.746 116 V HN 0.865 nan 8.190 nan 0.000 0.479 117 E N -0.718 118.995 120.200 -0.811 0.000 2.449 117 E HA 0.313 4.667 4.350 0.006 0.000 0.278 117 E C -0.977 175.284 176.600 -0.566 0.000 1.059 117 E CA -0.998 55.077 56.400 -0.542 0.000 0.854 117 E CB 1.362 30.956 29.700 -0.176 0.000 1.465 117 E HN 0.027 nan 8.360 nan 0.000 0.462 118 K N 0.138 120.467 120.400 -0.119 0.000 2.453 118 K HA 0.140 4.464 4.320 0.006 0.000 0.280 118 K C 0.735 177.295 176.600 -0.067 0.000 1.045 118 K CA 1.529 57.824 56.287 0.014 0.000 1.059 118 K CB -0.422 32.122 32.500 0.074 0.000 0.901 118 K HN 0.820 nan 8.250 nan 0.000 0.475 119 G N 2.214 110.984 108.800 -0.050 0.000 2.162 119 G HA2 -0.236 3.728 3.960 0.006 0.000 0.260 119 G HA3 -0.236 3.728 3.960 0.006 0.000 0.260 119 G C -0.268 174.563 174.900 -0.115 0.000 0.976 119 G CA 0.238 45.301 45.100 -0.062 0.000 0.655 119 G HN 0.507 nan 8.290 nan 0.000 0.533 120 V N 0.880 120.667 119.914 -0.212 0.000 2.444 120 V HA 0.748 4.872 4.120 0.006 0.000 0.294 120 V C 0.122 176.036 176.094 -0.299 0.000 1.022 120 V CA -0.138 62.026 62.300 -0.227 0.000 0.850 120 V CB 1.912 33.595 31.823 -0.233 0.000 0.992 120 V HN 0.302 nan 8.190 nan 0.000 0.426 121 T N 5.754 120.185 114.554 -0.205 0.000 2.893 121 T HA 0.697 5.051 4.350 0.006 0.000 0.291 121 T C -0.550 174.062 174.700 -0.146 0.000 1.028 121 T CA -0.349 61.642 62.100 -0.181 0.000 0.995 121 T CB 1.939 70.740 68.868 -0.111 0.000 1.051 121 T HN 0.378 nan 8.240 nan 0.000 0.470 122 I N 2.588 123.081 120.570 -0.128 0.000 2.530 122 I HA 0.531 4.705 4.170 0.006 0.000 0.297 122 I C 0.137 176.282 176.117 0.047 0.000 1.011 122 I CA -0.658 60.602 61.300 -0.067 0.000 1.107 122 I CB 2.113 40.029 38.000 -0.140 0.000 1.285 122 I HN 0.735 nan 8.210 nan 0.000 0.436 123 T N 4.567 119.147 114.554 0.043 0.000 2.861 123 T HA 0.620 4.974 4.350 0.006 0.000 0.287 123 T C -0.717 173.994 174.700 0.018 0.000 1.003 123 T CA -0.810 61.325 62.100 0.059 0.000 0.977 123 T CB 1.339 70.224 68.868 0.028 0.000 0.996 123 T HN 0.300 nan 8.240 nan 0.000 0.448 124 L N 3.061 124.243 121.223 -0.069 0.000 2.262 124 L HA 0.484 4.828 4.340 0.006 0.000 0.288 124 L C -0.673 176.093 176.870 -0.174 0.000 1.035 124 L CA -0.859 53.732 54.840 -0.415 0.000 0.820 124 L CB 0.832 42.262 42.059 -1.047 0.000 1.204 124 L HN 0.662 nan 8.230 nan 0.000 0.424 125 D N 2.510 122.982 120.400 0.120 0.000 2.217 125 D HA 0.300 4.944 4.640 0.006 0.000 0.243 125 D C -0.328 176.170 176.300 0.329 0.000 1.054 125 D CA -0.281 53.828 54.000 0.181 0.000 0.838 125 D CB 2.338 43.245 40.800 0.178 0.000 1.162 125 D HN 0.327 nan 8.370 nan 0.000 0.472 126 E N 1.656 121.971 120.200 0.192 0.000 2.149 126 E HA 0.336 4.689 4.350 0.006 0.000 0.255 126 E C -1.470 175.155 176.600 0.042 0.000 0.888 126 E CA -0.676 55.833 56.400 0.182 0.000 0.742 126 E CB 0.749 30.557 29.700 0.181 0.000 1.164 126 E HN 0.053 nan 8.360 nan 0.000 0.422 127 V N 4.700 124.610 119.914 -0.007 0.000 2.383 127 V HA 0.218 4.342 4.120 0.006 0.000 0.275 127 V C 0.376 176.445 176.094 -0.042 0.000 1.036 127 V CA -0.739 61.471 62.300 -0.149 0.000 0.889 127 V CB 1.239 32.771 31.823 -0.485 0.000 0.985 127 V HN 0.653 nan 8.190 nan 0.000 0.459 128 E N 3.385 123.566 120.200 -0.031 0.000 2.415 128 E HA 0.300 4.654 4.350 0.006 0.000 0.263 128 E C 1.274 177.881 176.600 0.011 0.000 0.995 128 E CA 0.867 57.270 56.400 0.005 0.000 0.915 128 E CB 0.529 30.236 29.700 0.012 0.000 0.951 128 E HN 1.072 nan 8.360 nan 0.000 0.449 129 G N 2.742 111.561 108.800 0.031 0.000 2.179 129 G HA2 -0.294 3.670 3.960 0.006 0.000 0.260 129 G HA3 -0.294 3.670 3.960 0.006 0.000 0.260 129 G C 0.618 175.563 174.900 0.074 0.000 0.977 129 G CA 0.443 45.569 45.100 0.044 0.000 0.641 129 G HN 0.520 nan 8.290 nan 0.000 0.533 130 L N -1.327 119.955 121.223 0.100 0.000 2.746 130 L HA 0.580 4.923 4.340 0.006 0.000 0.230 130 L C 1.534 178.555 176.870 0.251 0.000 1.034 130 L CA 0.716 55.684 54.840 0.212 0.000 0.922 130 L CB 0.471 42.690 42.059 0.267 0.000 1.496 130 L HN 1.248 nan 8.230 nan 0.000 0.498 131 G N 0.835 109.757 108.800 0.204 0.000 2.342 131 G HA2 -0.114 3.850 3.960 0.006 0.000 0.220 131 G HA3 -0.114 3.850 3.960 0.006 0.000 0.220 131 G C -1.202 173.792 174.900 0.156 0.000 1.243 131 G CA -0.818 44.350 45.100 0.113 0.000 1.083 131 G HN -0.021 nan 8.290 nan 0.000 0.500 132 K N -0.194 120.177 120.400 -0.049 0.000 2.205 132 K HA 0.658 4.982 4.320 0.006 0.000 0.279 132 K C -1.058 175.449 176.600 -0.155 0.000 1.027 132 K CA 0.025 56.291 56.287 -0.036 0.000 0.932 132 K CB 0.831 33.052 32.500 -0.464 0.000 1.032 132 K HN 0.289 nan 8.250 nan 0.000 0.466 133 F N 1.454 121.520 119.950 0.194 0.000 2.650 133 F HA 0.547 5.078 4.527 0.006 0.000 0.320 133 F C -0.406 175.557 175.800 0.272 0.000 1.091 133 F CA -1.075 57.021 58.000 0.159 0.000 0.962 133 F CB 1.342 40.448 39.000 0.177 0.000 1.363 133 F HN 0.295 nan 8.300 nan 0.000 0.482 134 I N 1.054 121.838 120.570 0.357 0.000 2.533 134 I HA 0.448 4.622 4.170 0.006 0.000 0.290 134 I C -1.392 174.824 176.117 0.165 0.000 1.056 134 I CA -0.096 61.342 61.300 0.230 0.000 1.057 134 I CB 1.700 39.804 38.000 0.173 0.000 1.240 134 I HN 0.639 nan 8.210 nan 0.000 0.423 135 E N 6.814 127.087 120.200 0.122 0.000 2.299 135 E HA 0.604 4.958 4.350 0.006 0.000 0.265 135 E C -1.408 175.218 176.600 0.044 0.000 0.911 135 E CA -0.927 55.522 56.400 0.082 0.000 0.789 135 E CB 3.459 33.198 29.700 0.066 0.000 1.246 135 E HN 0.527 nan 8.360 nan 0.000 0.427 136 I N 1.373 121.962 120.570 0.032 0.000 2.722 136 I HA 0.291 4.465 4.170 0.006 0.000 0.295 136 I C -1.721 174.386 176.117 -0.017 0.000 1.161 136 I CA -0.343 60.953 61.300 -0.008 0.000 1.032 136 I CB 1.683 39.682 38.000 -0.001 0.000 1.244 136 I HN 0.660 nan 8.210 nan 0.000 0.421 137 E N 3.854 124.026 120.200 -0.046 0.000 2.413 137 E HA 0.703 5.057 4.350 0.006 0.000 0.277 137 E C -1.398 175.166 176.600 -0.060 0.000 0.958 137 E CA -0.815 55.559 56.400 -0.043 0.000 0.779 137 E CB 2.485 32.162 29.700 -0.039 0.000 1.278 137 E HN 0.414 nan 8.360 nan 0.000 0.456 138 T N 0.915 115.442 114.554 -0.045 0.000 2.885 138 T HA 0.393 4.747 4.350 0.006 0.000 0.322 138 T C -1.590 173.097 174.700 -0.022 0.000 1.387 138 T CA -0.717 61.355 62.100 -0.046 0.000 1.041 138 T CB 0.929 69.766 68.868 -0.052 0.000 1.287 138 T HN 0.498 nan 8.240 nan 0.000 0.491 139 L N 3.562 124.773 121.223 -0.019 0.000 2.343 139 L HA 0.854 5.198 4.340 0.006 0.000 0.275 139 L C -0.032 176.846 176.870 0.014 0.000 1.056 139 L CA -0.997 53.844 54.840 0.001 0.000 0.804 139 L CB 1.599 43.652 42.059 -0.011 0.000 1.203 139 L HN 0.574 nan 8.230 nan 0.000 0.440 140 V N -0.478 119.464 119.914 0.046 0.000 2.925 140 V HA 0.422 4.546 4.120 0.006 0.000 0.311 140 V C 0.207 176.354 176.094 0.089 0.000 1.104 140 V CA -0.876 61.457 62.300 0.055 0.000 0.954 140 V CB 2.010 33.864 31.823 0.052 0.000 1.022 140 V HN 0.772 nan 8.190 nan 0.000 0.427 141 K N 0.451 120.892 120.400 0.069 0.000 2.044 141 K HA 0.172 4.496 4.320 0.006 0.000 0.204 141 K C 0.603 177.287 176.600 0.139 0.000 1.045 141 K CA 0.871 57.203 56.287 0.075 0.000 0.951 141 K CB 0.262 32.786 32.500 0.040 0.000 0.738 141 K HN 0.847 nan 8.250 nan 0.000 0.443 142 E N 0.629 120.897 120.200 0.113 0.000 2.222 142 E HA 0.040 4.394 4.350 0.006 0.000 0.272 142 E C -0.041 176.592 176.600 0.055 0.000 0.982 142 E CA -0.170 56.299 56.400 0.114 0.000 0.842 142 E CB 1.799 31.530 29.700 0.051 0.000 1.144 142 E HN 0.092 nan 8.360 nan 0.000 0.397 143 K N 1.477 121.863 120.400 -0.024 0.000 2.103 143 K HA -0.162 4.162 4.320 0.006 0.000 0.207 143 K C 0.638 177.141 176.600 -0.162 0.000 1.048 143 K CA 1.349 57.471 56.287 -0.275 0.000 0.930 143 K CB 0.218 32.543 32.500 -0.291 0.000 0.716 143 K HN 0.318 nan 8.250 nan 0.000 0.444 144 D N 0.701 121.054 120.400 -0.079 0.000 2.371 144 D HA -0.072 4.572 4.640 0.006 0.000 0.221 144 D C 0.845 177.116 176.300 -0.048 0.000 0.986 144 D CA 0.758 54.721 54.000 -0.060 0.000 0.899 144 D CB 0.274 41.053 40.800 -0.035 0.000 0.902 144 D HN 0.423 nan 8.370 nan 0.000 0.530 145 E N -0.110 120.065 120.200 -0.040 0.000 2.478 145 E HA 0.055 4.409 4.350 0.006 0.000 0.194 145 E C 2.028 178.604 176.600 -0.041 0.000 1.045 145 E CA -0.148 56.236 56.400 -0.027 0.000 0.868 145 E CB 0.509 30.207 29.700 -0.004 0.000 0.885 145 E HN 0.309 nan 8.360 nan 0.000 0.505 146 I N 1.533 122.060 120.570 -0.072 0.000 2.179 146 I HA -0.188 3.986 4.170 0.006 0.000 0.242 146 I C -0.752 175.323 176.117 -0.070 0.000 1.088 146 I CA 1.103 62.354 61.300 -0.081 0.000 1.357 146 I CB -1.159 36.756 38.000 -0.141 0.000 1.051 146 I HN 0.045 nan 8.210 nan 0.000 0.409 147 P HA -0.196 nan 4.420 nan 0.000 0.215 147 P C 1.301 178.569 177.300 -0.053 0.000 1.157 147 P CA 1.560 64.622 63.100 -0.063 0.000 0.874 147 P CB -0.020 31.645 31.700 -0.058 0.000 0.790 148 E N -0.548 119.626 120.200 -0.043 0.000 2.051 148 E HA -0.172 4.182 4.350 0.006 0.000 0.192 148 E C 2.130 178.709 176.600 -0.035 0.000 0.991 148 E CA 1.301 57.680 56.400 -0.035 0.000 0.799 148 E CB -0.649 29.036 29.700 -0.026 0.000 0.748 148 E HN 0.149 nan 8.360 nan 0.000 0.449 149 A N 1.009 123.808 122.820 -0.035 0.000 1.902 149 A HA -0.151 4.173 4.320 0.006 0.000 0.217 149 A C 2.523 180.082 177.584 -0.041 0.000 1.181 149 A CA 1.210 53.227 52.037 -0.034 0.000 0.623 149 A CB -0.698 18.285 19.000 -0.028 0.000 0.818 149 A HN 0.120 nan 8.150 nan 0.000 0.443 150 V N 0.305 120.188 119.914 -0.053 0.000 2.343 150 V HA -0.293 3.831 4.120 0.006 0.000 0.247 150 V C 2.418 178.465 176.094 -0.078 0.000 1.051 150 V CA 2.351 64.610 62.300 -0.069 0.000 1.036 150 V CB -0.898 30.874 31.823 -0.085 0.000 0.654 150 V HN 0.661 nan 8.190 nan 0.000 0.451 151 E N 0.028 120.187 120.200 -0.069 0.000 2.077 151 E HA -0.282 4.072 4.350 0.006 0.000 0.193 151 E C 2.279 178.854 176.600 -0.043 0.000 0.989 151 E CA 1.438 57.800 56.400 -0.064 0.000 0.800 151 E CB -0.205 29.466 29.700 -0.049 0.000 0.746 151 E HN 0.553 nan 8.360 nan 0.000 0.452 152 K N 0.792 121.173 120.400 -0.032 0.000 2.026 152 K HA -0.179 4.144 4.320 0.006 0.000 0.208 152 K C 2.051 178.645 176.600 -0.010 0.000 1.048 152 K CA 0.976 57.252 56.287 -0.018 0.000 0.929 152 K CB 0.027 32.515 32.500 -0.020 0.000 0.713 152 K HN -0.008 nan 8.250 nan 0.000 0.439 153 L N 1.729 122.941 121.223 -0.018 0.000 2.093 153 L HA -0.071 4.273 4.340 0.006 0.000 0.208 153 L C 2.363 179.256 176.870 0.038 0.000 1.085 153 L CA 1.615 56.455 54.840 -0.000 0.000 0.755 153 L CB -0.653 41.401 42.059 -0.008 0.000 0.904 153 L HN 0.316 nan 8.230 nan 0.000 0.435 154 E N -0.190 120.003 120.200 -0.012 0.000 2.110 154 E HA -0.287 4.067 4.350 0.006 0.000 0.193 154 E C 2.231 178.879 176.600 0.081 0.000 0.988 154 E CA 1.187 57.569 56.400 -0.031 0.000 0.804 154 E CB 0.077 29.625 29.700 -0.253 0.000 0.745 154 E HN 0.385 nan 8.360 nan 0.000 0.458 155 K N 0.534 120.958 120.400 0.039 0.000 2.057 155 K HA -0.156 4.168 4.320 0.006 0.000 0.207 155 K C 2.132 178.789 176.600 0.094 0.000 1.049 155 K CA 1.452 57.776 56.287 0.061 0.000 0.931 155 K CB -0.136 32.383 32.500 0.033 0.000 0.714 155 K HN 0.146 nan 8.250 nan 0.000 0.440 156 I N 1.175 121.798 120.570 0.089 0.000 2.163 156 I HA -0.317 3.857 4.170 0.006 0.000 0.243 156 I C 2.236 178.439 176.117 0.144 0.000 1.085 156 I CA 1.191 62.558 61.300 0.111 0.000 1.347 156 I CB -0.212 37.827 38.000 0.066 0.000 1.044 156 I HN 0.216 nan 8.210 nan 0.000 0.408 157 L N 0.002 121.325 121.223 0.166 0.000 2.056 157 L HA -0.174 4.170 4.340 0.006 0.000 0.207 157 L C 2.751 179.723 176.870 0.170 0.000 1.078 157 L CA 1.327 56.276 54.840 0.182 0.000 0.749 157 L CB -0.557 41.660 42.059 0.262 0.000 0.901 157 L HN 0.185 nan 8.230 nan 0.000 0.433 158 R N -0.225 120.413 120.500 0.230 0.000 2.115 158 R HA -0.120 4.223 4.340 0.006 0.000 0.230 158 R C 1.997 178.362 176.300 0.109 0.000 1.111 158 R CA 0.799 57.007 56.100 0.181 0.000 0.976 158 R CB -0.097 30.326 30.300 0.205 0.000 0.870 158 R HN 0.339 nan 8.270 nan 0.000 0.445 159 E N 0.578 120.841 120.200 0.105 0.000 2.347 159 E HA -0.105 4.249 4.350 0.006 0.000 0.196 159 E C 1.679 178.320 176.600 0.069 0.000 1.008 159 E CA 0.749 57.196 56.400 0.078 0.000 0.852 159 E CB 0.165 29.914 29.700 0.082 0.000 0.783 159 E HN 0.392 nan 8.360 nan 0.000 0.505 160 L N -1.003 120.272 121.223 0.086 0.000 2.529 160 L HA 0.161 4.505 4.340 0.006 0.000 0.223 160 L C 1.413 178.310 176.870 0.044 0.000 1.113 160 L CA 0.536 55.420 54.840 0.073 0.000 0.861 160 L CB 0.323 42.452 42.059 0.117 0.000 1.012 160 L HN 0.211 nan 8.230 nan 0.000 0.461 161 G N -0.384 108.438 108.800 0.037 0.000 2.192 161 G HA2 -0.207 3.757 3.960 0.006 0.000 0.193 161 G HA3 -0.207 3.757 3.960 0.006 0.000 0.193 161 G C 0.165 175.057 174.900 -0.013 0.000 0.999 161 G CA -0.252 44.856 45.100 0.013 0.000 0.659 161 G HN 0.001 nan 8.290 nan 0.000 0.503 162 V N 1.108 121.005 119.914 -0.029 0.000 2.521 162 V HA 0.335 4.459 4.120 0.006 0.000 0.286 162 V C 1.192 177.193 176.094 -0.156 0.000 1.034 162 V CA 1.183 63.395 62.300 -0.145 0.000 1.045 162 V CB 1.256 32.919 31.823 -0.267 0.000 0.974 162 V HN 0.503 nan 8.190 nan 0.000 0.480 163 E N 2.890 122.993 120.200 -0.162 0.000 2.367 163 E HA 0.108 4.462 4.350 0.006 0.000 0.204 163 E C 0.193 176.760 176.600 -0.055 0.000 0.840 163 E CA -0.049 56.316 56.400 -0.058 0.000 1.051 163 E CB 0.486 30.169 29.700 -0.028 0.000 1.051 163 E HN 0.735 nan 8.360 nan 0.000 0.509 164 K N 1.160 121.487 120.400 -0.123 0.000 2.316 164 K HA 0.376 4.700 4.320 0.006 0.000 0.267 164 K C -0.966 175.630 176.600 -0.007 0.000 1.025 164 K CA -0.404 55.879 56.287 -0.006 0.000 0.896 164 K CB 0.926 33.398 32.500 -0.047 0.000 1.124 164 K HN -0.208 nan 8.250 nan 0.000 0.451 165 F N 1.444 121.494 119.950 0.167 0.000 2.370 165 F HA 0.285 4.813 4.527 0.002 0.000 0.324 165 F C 0.420 176.342 175.800 0.202 0.000 1.116 165 F CA -0.294 57.802 58.000 0.160 0.000 1.123 165 F CB 1.454 40.506 39.000 0.087 0.000 1.238 165 F HN 0.606 nan 8.300 nan 0.000 0.536 166 E N 0.626 121.022 120.200 0.327 0.000 2.281 166 E HA 0.342 4.696 4.350 0.006 0.000 0.266 166 E C -0.279 176.385 176.600 0.106 0.000 0.893 166 E CA -0.400 56.138 56.400 0.230 0.000 0.798 166 E CB 1.088 30.911 29.700 0.204 0.000 1.245 166 E HN 0.524 nan 8.360 nan 0.000 0.410 167 R N 2.438 122.986 120.500 0.080 0.000 2.276 167 R HA 0.250 4.594 4.340 0.006 0.000 0.196 167 R C 0.226 176.503 176.300 -0.039 0.000 0.961 167 R CA 0.086 56.194 56.100 0.012 0.000 1.024 167 R CB 0.299 30.608 30.300 0.015 0.000 0.940 167 R HN 0.267 nan 8.270 nan 0.000 0.480 168 R N 1.449 121.936 120.500 -0.021 0.000 2.491 168 R HA 0.050 4.393 4.340 0.006 0.000 0.283 168 R C 0.355 176.553 176.300 -0.170 0.000 1.072 168 R CA -0.039 56.025 56.100 -0.060 0.000 1.048 168 R CB 0.978 31.279 30.300 0.002 0.000 0.983 168 R HN 0.091 nan 8.270 nan 0.000 0.450 169 S N 1.915 117.494 115.700 -0.202 0.000 2.600 169 S HA 0.016 4.490 4.470 0.006 0.000 0.265 169 S C 0.835 175.254 174.600 -0.301 0.000 1.325 169 S CA -0.533 57.474 58.200 -0.322 0.000 1.002 169 S CB 0.398 63.437 63.200 -0.269 0.000 0.921 169 S HN 0.513 nan 8.310 nan 0.000 0.554 170 Y N 0.414 120.560 120.300 -0.256 0.000 2.207 170 Y HA -0.060 4.494 4.550 0.006 0.000 0.287 170 Y C 2.230 178.003 175.900 -0.210 0.000 1.156 170 Y CA 0.910 58.848 58.100 -0.271 0.000 1.182 170 Y CB -1.004 37.307 38.460 -0.249 0.000 0.979 170 Y HN 0.632 nan 8.280 nan 0.000 0.521 171 L N 0.598 121.722 121.223 -0.165 0.000 1.989 171 L HA -0.219 4.125 4.340 0.006 0.000 0.211 171 L C 2.028 178.811 176.870 -0.145 0.000 1.071 171 L CA 1.940 56.615 54.840 -0.276 0.000 0.749 171 L CB -0.785 40.847 42.059 -0.713 0.000 0.890 171 L HN 0.213 nan 8.230 nan 0.000 0.431 172 E N -0.556 119.561 120.200 -0.138 0.000 2.077 172 E HA -0.227 4.127 4.350 0.006 0.000 0.193 172 E C 2.272 178.865 176.600 -0.011 0.000 0.989 172 E CA 1.576 57.937 56.400 -0.064 0.000 0.800 172 E CB -0.288 29.375 29.700 -0.062 0.000 0.746 172 E HN 0.533 nan 8.360 nan 0.000 0.452 173 L N 0.469 121.695 121.223 0.005 0.000 2.046 173 L HA -0.191 4.153 4.340 0.006 0.000 0.208 173 L C 2.426 179.337 176.870 0.068 0.000 1.077 173 L CA 0.868 55.750 54.840 0.069 0.000 0.747 173 L CB -0.301 41.830 42.059 0.119 0.000 0.896 173 L HN 0.165 nan 8.230 nan 0.000 0.432 174 L N -0.718 120.532 121.223 0.044 0.000 2.109 174 L HA -0.187 4.157 4.340 0.006 0.000 0.207 174 L C 2.439 179.328 176.870 0.032 0.000 1.086 174 L CA 0.892 55.757 54.840 0.042 0.000 0.760 174 L CB -0.294 41.784 42.059 0.032 0.000 0.910 174 L HN 0.248 nan 8.230 nan 0.000 0.437 175 L N -0.571 120.662 121.223 0.016 0.000 2.141 175 L HA -0.194 4.149 4.340 0.006 0.000 0.209 175 L C 2.421 179.307 176.870 0.027 0.000 1.094 175 L CA 1.146 55.997 54.840 0.018 0.000 0.763 175 L CB -0.435 41.629 42.059 0.008 0.000 0.908 175 L HN 0.317 nan 8.230 nan 0.000 0.437 176 E N 0.316 120.535 120.200 0.032 0.000 2.153 176 E HA -0.204 4.150 4.350 0.006 0.000 0.194 176 E C 1.565 178.188 176.600 0.039 0.000 0.988 176 E CA 0.945 57.367 56.400 0.037 0.000 0.811 176 E CB 0.067 29.796 29.700 0.048 0.000 0.746 176 E HN 0.433 nan 8.360 nan 0.000 0.466 177 K N 0.472 120.898 120.400 0.044 0.000 2.458 177 K HA 0.095 4.419 4.320 0.006 0.000 0.194 177 K C 0.693 177.313 176.600 0.034 0.000 1.024 177 K CA -0.142 56.170 56.287 0.042 0.000 1.108 177 K CB 0.404 32.935 32.500 0.052 0.000 0.846 177 K HN -0.071 nan 8.250 nan 0.000 0.518 178 R N 0.000 120.518 120.500 0.030 0.000 2.786 178 R HA 0.000 4.344 4.340 0.006 0.000 0.208 178 R CA 0.000 56.116 56.100 0.026 0.000 0.921 178 R CB 0.000 30.315 30.300 0.026 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535