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 3l7z_1_H DATA FIRST_RESID 5 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG KADGVIILDL NETEDMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYV 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.235 176.600 -0.608 0.000 1.382 5 E CA 0.000 56.219 56.400 -0.301 0.000 0.976 5 E CB 0.000 29.591 29.700 -0.181 0.000 0.812 6 R N 4.486 124.508 120.500 -0.797 0.000 2.404 6 R HA 0.311 4.650 4.340 -0.000 0.000 0.315 6 R C -1.909 174.063 176.300 -0.546 0.000 1.032 6 R CA -0.885 54.595 56.100 -1.034 0.000 0.992 6 R CB 0.193 30.078 30.300 -0.691 0.000 0.959 6 R HN 0.248 nan 8.270 nan 0.000 0.428 7 P HA 0.070 nan 4.420 nan 0.000 0.277 7 P C -1.353 175.868 177.300 -0.131 0.000 1.240 7 P CA -0.503 62.467 63.100 -0.217 0.000 0.798 7 P CB 0.652 32.276 31.700 -0.126 0.000 0.979 8 K N 2.231 122.584 120.400 -0.078 0.000 2.412 8 K HA 0.087 4.406 4.320 -0.000 0.000 0.284 8 K C 0.466 177.060 176.600 -0.010 0.000 1.046 8 K CA 0.021 56.284 56.287 -0.040 0.000 0.999 8 K CB -0.098 32.383 32.500 -0.032 0.000 0.941 8 K HN 0.390 nan 8.250 nan 0.000 0.474 9 L N 4.239 125.468 121.223 0.010 0.000 2.202 9 L HA 0.095 4.435 4.340 -0.000 0.000 0.205 9 L C 0.464 177.349 176.870 0.025 0.000 1.083 9 L CA 0.374 55.233 54.840 0.033 0.000 0.790 9 L CB 0.120 42.212 42.059 0.056 0.000 0.942 9 L HN 0.588 nan 8.230 nan 0.000 0.452 10 I N 0.443 121.024 120.570 0.017 0.000 2.382 10 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 10 I C -0.364 175.757 176.117 0.007 0.000 1.007 10 I CA -0.270 61.039 61.300 0.014 0.000 1.142 10 I CB 1.369 39.379 38.000 0.016 0.000 1.289 10 I HN -0.083 nan 8.210 nan 0.000 0.453 11 L N 6.325 127.552 121.223 0.006 0.000 2.483 11 L HA 0.176 4.516 4.340 -0.000 0.000 0.276 11 L C 0.544 177.417 176.870 0.005 0.000 1.213 11 L CA 0.312 55.154 54.840 0.003 0.000 0.843 11 L CB -0.016 42.045 42.059 0.004 0.000 1.107 11 L HN 0.611 nan 8.230 nan 0.000 0.487 12 D N 0.607 121.009 120.400 0.004 0.000 3.103 12 D HA -0.169 4.471 4.640 -0.000 0.000 0.211 12 D C 0.080 176.382 176.300 0.003 0.000 1.100 12 D CA 1.347 55.348 54.000 0.002 0.000 0.961 12 D CB -0.777 40.023 40.800 -0.001 0.000 1.093 12 D HN 1.042 nan 8.370 nan 0.000 0.427 13 D N -4.239 116.163 120.400 0.004 0.000 3.432 13 D HA 0.132 4.772 4.640 -0.000 0.000 0.545 13 D C 1.233 177.537 176.300 0.006 0.000 0.501 13 D CA 0.861 54.864 54.000 0.005 0.000 1.001 13 D CB -0.879 39.923 40.800 0.004 0.000 1.479 13 D HN 0.671 nan 8.370 nan 0.000 0.251 14 G N 0.398 109.203 108.800 0.008 0.000 2.131 14 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.223 14 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.223 14 G C -0.054 174.852 174.900 0.011 0.000 0.990 14 G CA 0.266 45.371 45.100 0.009 0.000 0.671 14 G HN 0.522 nan 8.290 nan 0.000 0.521 15 K N -0.089 120.317 120.400 0.010 0.000 2.185 15 K HA 0.807 5.126 4.320 -0.000 0.000 0.240 15 K C 0.999 177.607 176.600 0.014 0.000 0.983 15 K CA -0.682 55.611 56.287 0.011 0.000 0.873 15 K CB 0.930 33.435 32.500 0.010 0.000 1.118 15 K HN 0.279 nan 8.250 nan 0.000 0.441 16 R N -0.669 119.840 120.500 0.016 0.000 2.606 16 R HA 0.197 4.537 4.340 -0.000 0.000 0.249 16 R C 1.219 177.531 176.300 0.020 0.000 1.127 16 R CA -0.162 55.950 56.100 0.020 0.000 1.133 16 R CB 0.589 30.902 30.300 0.023 0.000 1.243 16 R HN 0.884 nan 8.270 nan 0.000 0.558 17 T N -1.962 112.607 114.554 0.025 0.000 2.759 17 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 17 T C 1.234 175.948 174.700 0.024 0.000 1.042 17 T CA 1.860 63.976 62.100 0.025 0.000 1.140 17 T CB -0.341 68.549 68.868 0.037 0.000 0.864 17 T HN 0.727 nan 8.240 nan 0.000 0.455 18 D N 0.857 121.272 120.400 0.025 0.000 2.289 18 D HA 0.259 4.899 4.640 -0.000 0.000 0.207 18 D C 1.722 178.032 176.300 0.017 0.000 0.966 18 D CA 0.879 54.892 54.000 0.022 0.000 0.868 18 D CB -0.676 40.138 40.800 0.024 0.000 0.943 18 D HN 0.693 nan 8.370 nan 0.000 0.514 19 G N -0.415 108.394 108.800 0.016 0.000 2.227 19 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.168 19 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.168 19 G C 0.112 175.019 174.900 0.013 0.000 1.006 19 G CA -0.425 44.683 45.100 0.013 0.000 0.684 19 G HN 0.347 nan 8.290 nan 0.000 0.489 20 R N 0.548 121.057 120.500 0.015 0.000 2.500 20 R HA 0.573 4.913 4.340 -0.000 0.000 0.275 20 R C 0.398 176.707 176.300 0.014 0.000 1.051 20 R CA -0.385 55.724 56.100 0.015 0.000 1.088 20 R CB 0.885 31.196 30.300 0.017 0.000 1.063 20 R HN 0.138 nan 8.270 nan 0.000 0.511 21 K N 2.014 122.422 120.400 0.013 0.000 2.138 21 K HA 0.092 4.412 4.320 -0.000 0.000 0.251 21 K C -1.449 175.160 176.600 0.015 0.000 1.015 21 K CA -1.505 54.789 56.287 0.013 0.000 0.917 21 K CB 0.489 32.996 32.500 0.012 0.000 1.021 21 K HN 0.320 nan 8.250 nan 0.000 0.485 22 P HA -0.207 nan 4.420 nan 0.000 0.220 22 P C 0.012 177.322 177.300 0.015 0.000 1.144 22 P CA 1.536 64.646 63.100 0.016 0.000 0.800 22 P CB 0.082 31.791 31.700 0.015 0.000 0.772 23 D N -1.491 118.918 120.400 0.015 0.000 2.559 23 D HA 0.088 4.728 4.640 -0.000 0.000 0.234 23 D C -0.061 176.249 176.300 0.017 0.000 1.226 23 D CA -0.212 53.797 54.000 0.016 0.000 0.830 23 D CB -0.017 40.791 40.800 0.014 0.000 1.028 23 D HN 0.155 nan 8.370 nan 0.000 0.492 24 E N 0.452 120.663 120.200 0.017 0.000 2.191 24 E HA 0.473 4.822 4.350 -0.000 0.000 0.274 24 E C -0.215 176.398 176.600 0.021 0.000 0.948 24 E CA -0.817 55.594 56.400 0.018 0.000 0.802 24 E CB 2.527 32.237 29.700 0.016 0.000 1.137 24 E HN 0.121 nan 8.360 nan 0.000 0.397 25 L N 2.375 123.613 121.223 0.024 0.000 2.399 25 L HA 0.434 4.774 4.340 -0.000 0.000 0.265 25 L C 0.867 177.753 176.870 0.027 0.000 1.089 25 L CA -0.641 54.218 54.840 0.030 0.000 0.802 25 L CB 0.708 42.790 42.059 0.039 0.000 1.180 25 L HN 0.376 nan 8.230 nan 0.000 0.454 26 R N 0.139 120.658 120.500 0.032 0.000 2.747 26 R HA 0.163 4.503 4.340 -0.000 0.000 0.278 26 R C 0.094 176.406 176.300 0.019 0.000 1.153 26 R CA -0.426 55.690 56.100 0.027 0.000 1.206 26 R CB 0.408 30.728 30.300 0.034 0.000 1.161 26 R HN 0.743 nan 8.270 nan 0.000 0.589 27 S N 0.518 116.223 115.700 0.008 0.000 2.531 27 S HA 0.227 4.697 4.470 -0.000 0.000 0.279 27 S C 0.174 174.756 174.600 -0.030 0.000 1.305 27 S CA -0.478 57.715 58.200 -0.012 0.000 1.058 27 S CB 0.181 63.371 63.200 -0.015 0.000 0.899 27 S HN 0.346 nan 8.310 nan 0.000 0.493 28 I N 2.332 122.863 120.570 -0.064 0.000 2.378 28 I HA 0.466 4.635 4.170 -0.000 0.000 0.291 28 I C -0.174 175.814 176.117 -0.216 0.000 0.992 28 I CA -0.617 60.591 61.300 -0.153 0.000 1.154 28 I CB 1.830 39.747 38.000 -0.138 0.000 1.315 28 I HN 0.593 nan 8.210 nan 0.000 0.448 29 K N 7.532 127.751 120.400 -0.301 0.000 2.397 29 K HA 0.713 5.032 4.320 -0.000 0.000 0.253 29 K C -1.587 174.783 176.600 -0.382 0.000 0.932 29 K CA -0.238 55.894 56.287 -0.258 0.000 0.795 29 K CB 1.210 33.622 32.500 -0.147 0.000 1.159 29 K HN 0.509 nan 8.250 nan 0.000 0.424 30 I N 2.653 123.050 120.570 -0.289 0.000 2.545 30 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 30 I C -1.063 174.989 176.117 -0.107 0.000 1.040 30 I CA -0.892 60.264 61.300 -0.240 0.000 1.068 30 I CB 2.251 40.115 38.000 -0.227 0.000 1.251 30 I HN 0.632 nan 8.210 nan 0.000 0.424 31 E N 6.618 126.787 120.200 -0.052 0.000 2.260 31 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 31 E C -2.052 174.550 176.600 0.004 0.000 0.887 31 E CA -0.517 55.868 56.400 -0.024 0.000 0.777 31 E CB 1.297 30.986 29.700 -0.019 0.000 1.205 31 E HN 0.332 nan 8.360 nan 0.000 0.414 32 L N 3.335 124.559 121.223 0.001 0.000 2.325 32 L HA 0.657 4.997 4.340 -0.000 0.000 0.279 32 L C 1.004 177.883 176.870 0.015 0.000 1.054 32 L CA 0.418 55.266 54.840 0.012 0.000 0.804 32 L CB 0.926 42.990 42.059 0.008 0.000 1.200 32 L HN 0.968 nan 8.230 nan 0.000 0.436 33 G N 2.547 111.356 108.800 0.015 0.000 2.324 33 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.292 33 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.292 33 G C 0.594 175.503 174.900 0.015 0.000 1.079 33 G CA 0.288 45.396 45.100 0.013 0.000 1.026 33 G HN 0.627 nan 8.290 nan 0.000 0.506 34 V N -2.820 117.103 119.914 0.014 0.000 3.052 34 V HA 0.451 4.571 4.120 -0.000 0.000 0.254 34 V C 1.429 177.534 176.094 0.018 0.000 1.100 34 V CA 0.872 63.182 62.300 0.018 0.000 1.112 34 V CB -0.187 31.649 31.823 0.022 0.000 0.738 34 V HN 0.422 nan 8.190 nan 0.000 0.469 35 L N 0.084 121.314 121.223 0.011 0.000 2.334 35 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 35 L C 1.158 178.034 176.870 0.010 0.000 1.036 35 L CA -0.517 54.331 54.840 0.013 0.000 0.807 35 L CB 1.656 43.719 42.059 0.008 0.000 1.231 35 L HN -0.135 nan 8.230 nan 0.000 0.438 36 K N 0.610 121.024 120.400 0.023 0.000 2.168 36 K HA 0.134 4.454 4.320 -0.000 0.000 0.201 36 K C 0.492 177.113 176.600 0.036 0.000 1.049 36 K CA 0.806 57.108 56.287 0.025 0.000 0.974 36 K CB 0.334 32.850 32.500 0.027 0.000 0.792 36 K HN 0.397 nan 8.250 nan 0.000 0.463 37 N N 1.234 119.970 118.700 0.061 0.000 3.322 37 N HA 0.281 5.021 4.740 -0.000 0.000 0.290 37 N C -1.417 174.183 175.510 0.150 0.000 1.297 37 N CA 0.101 53.220 53.050 0.116 0.000 1.167 37 N CB 0.976 39.542 38.487 0.132 0.000 1.434 37 N HN 0.120 nan 8.380 nan 0.000 0.526 38 A N 0.192 123.008 122.820 -0.007 0.000 2.530 38 A HA 0.218 4.537 4.320 -0.000 0.000 0.297 38 A C 0.286 177.735 177.584 -0.225 0.000 1.059 38 A CA -0.684 51.156 52.037 -0.327 0.000 0.782 38 A CB 0.993 19.771 19.000 -0.370 0.000 1.301 38 A HN 0.118 nan 8.150 nan 0.000 0.394 39 D N 1.388 121.632 120.400 -0.259 0.000 2.182 39 D HA 0.004 4.644 4.640 -0.000 0.000 0.201 39 D C 1.001 177.239 176.300 -0.103 0.000 0.986 39 D CA 2.456 56.386 54.000 -0.117 0.000 0.847 39 D CB 0.332 41.085 40.800 -0.079 0.000 0.942 39 D HN 0.860 nan 8.370 nan 0.000 0.467 40 G N -0.873 107.840 108.800 -0.145 0.000 2.696 40 G HA2 0.513 4.473 3.960 -0.000 0.000 0.295 40 G HA3 0.513 4.473 3.960 -0.000 0.000 0.295 40 G C -1.236 173.608 174.900 -0.093 0.000 1.398 40 G CA -0.390 44.657 45.100 -0.087 0.000 0.920 40 G HN 0.103 nan 8.290 nan 0.000 0.492 41 S N -1.099 114.575 115.700 -0.044 0.000 2.550 41 S HA 0.935 5.405 4.470 -0.000 0.000 0.270 41 S C -0.639 173.967 174.600 0.011 0.000 1.145 41 S CA -0.294 57.893 58.200 -0.022 0.000 0.852 41 S CB 1.800 64.986 63.200 -0.025 0.000 1.119 41 S HN 2.350 nan 8.310 nan 0.000 0.465 42 A N 1.087 123.927 122.820 0.033 0.000 2.604 42 A HA 0.807 5.127 4.320 -0.000 0.000 0.295 42 A C -1.580 176.052 177.584 0.080 0.000 1.067 42 A CA -0.774 51.299 52.037 0.060 0.000 0.683 42 A CB 1.025 20.077 19.000 0.086 0.000 1.281 42 A HN 0.877 nan 8.150 nan 0.000 0.407 43 I N 0.965 121.585 120.570 0.083 0.000 2.433 43 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 43 I C -1.267 174.928 176.117 0.131 0.000 1.001 43 I CA -0.375 60.982 61.300 0.094 0.000 1.119 43 I CB 1.810 39.839 38.000 0.048 0.000 1.289 43 I HN 0.647 nan 8.210 nan 0.000 0.438 44 F N 5.295 125.256 119.950 0.018 0.000 2.529 44 F HA 0.456 4.983 4.527 -0.000 0.000 0.320 44 F C -0.441 175.371 175.800 0.020 0.000 1.118 44 F CA -0.296 57.715 58.000 0.018 0.000 0.915 44 F CB 1.501 40.515 39.000 0.023 0.000 1.161 44 F HN 0.385 nan 8.300 nan 0.000 0.445 45 E N 6.673 126.811 120.200 -0.103 0.000 2.210 45 E HA 0.409 4.759 4.350 -0.000 0.000 0.266 45 E C -0.982 175.624 176.600 0.010 0.000 0.883 45 E CA -0.881 55.523 56.400 0.007 0.000 0.761 45 E CB 2.389 32.061 29.700 -0.046 0.000 1.156 45 E HN 0.474 nan 8.360 nan 0.000 0.412 46 M N 2.724 122.408 119.600 0.140 0.000 1.987 46 M HA 0.237 4.717 4.480 -0.000 0.000 0.298 46 M C 0.565 176.911 176.300 0.076 0.000 0.892 46 M CA -0.019 55.361 55.300 0.134 0.000 0.885 46 M CB 0.862 33.595 32.600 0.222 0.000 1.469 46 M HN 0.927 nan 8.290 nan 0.000 0.389 47 G N 4.278 113.102 108.800 0.040 0.000 2.677 47 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.321 47 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.321 47 G C 0.637 175.556 174.900 0.031 0.000 1.181 47 G CA 1.197 46.315 45.100 0.030 0.000 0.965 47 G HN 0.650 nan 8.290 nan 0.000 0.548 48 N N 0.641 119.363 118.700 0.037 0.000 2.299 48 N HA 0.272 5.012 4.740 -0.000 0.000 0.187 48 N C 0.080 175.619 175.510 0.047 0.000 1.099 48 N CA 0.717 53.789 53.050 0.037 0.000 0.867 48 N CB 0.489 38.996 38.487 0.033 0.000 0.974 48 N HN 0.443 nan 8.380 nan 0.000 0.477 49 T N 1.249 115.839 114.554 0.060 0.000 2.737 49 T HA 0.270 4.620 4.350 -0.000 0.000 0.296 49 T C -0.181 174.575 174.700 0.095 0.000 0.922 49 T CA 0.105 62.249 62.100 0.073 0.000 1.079 49 T CB 0.730 69.648 68.868 0.082 0.000 0.892 49 T HN -0.117 nan 8.240 nan 0.000 0.514 50 K N 2.171 122.619 120.400 0.081 0.000 2.324 50 K HA 0.807 5.127 4.320 -0.000 0.000 0.253 50 K C -0.758 175.892 176.600 0.083 0.000 0.932 50 K CA -0.470 55.869 56.287 0.088 0.000 0.799 50 K CB 2.111 34.651 32.500 0.066 0.000 1.154 50 K HN 0.668 nan 8.250 nan 0.000 0.425 51 A N 2.662 125.548 122.820 0.111 0.000 2.539 51 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 51 A C -1.521 176.121 177.584 0.097 0.000 1.073 51 A CA -0.715 51.376 52.037 0.090 0.000 0.700 51 A CB 1.004 20.064 19.000 0.100 0.000 1.296 51 A HN 0.736 nan 8.150 nan 0.000 0.405 52 I N 0.962 121.574 120.570 0.071 0.000 2.533 52 I HA 0.724 4.894 4.170 -0.000 0.000 0.290 52 I C -0.187 175.973 176.117 0.071 0.000 1.056 52 I CA -0.495 60.848 61.300 0.072 0.000 1.057 52 I CB 1.707 39.745 38.000 0.062 0.000 1.240 52 I HN 0.900 nan 8.210 nan 0.000 0.423 53 A N 5.876 128.737 122.820 0.068 0.000 2.365 53 A HA 0.955 5.275 4.320 -0.000 0.000 0.318 53 A C -1.114 176.495 177.584 0.042 0.000 1.091 53 A CA -0.437 51.638 52.037 0.063 0.000 0.763 53 A CB 1.588 20.616 19.000 0.046 0.000 1.248 53 A HN 0.890 nan 8.150 nan 0.000 0.442 54 A N 1.333 124.187 122.820 0.056 0.000 2.371 54 A HA 0.711 5.031 4.320 -0.000 0.000 0.311 54 A C -0.958 176.596 177.584 -0.050 0.000 1.068 54 A CA -0.455 51.568 52.037 -0.024 0.000 0.744 54 A CB 1.362 20.359 19.000 -0.005 0.000 1.239 54 A HN 1.164 nan 8.150 nan 0.000 0.435 55 V N 1.790 121.589 119.914 -0.193 0.000 2.513 55 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 55 V C -1.298 174.574 176.094 -0.371 0.000 1.035 55 V CA -0.363 61.835 62.300 -0.170 0.000 0.889 55 V CB 1.415 33.170 31.823 -0.113 0.000 0.988 55 V HN 0.781 nan 8.190 nan 0.000 0.440 56 Y N 2.364 122.695 120.300 0.053 0.000 2.478 56 Y HA 0.579 5.129 4.550 -0.000 0.000 0.329 56 Y C 1.098 176.985 175.900 -0.022 0.000 0.967 56 Y CA -0.379 57.745 58.100 0.040 0.000 1.255 56 Y CB 1.482 40.001 38.460 0.098 0.000 1.103 56 Y HN 0.816 nan 8.280 nan 0.000 0.497 57 G N 4.326 113.148 108.800 0.037 0.000 2.771 57 G HA2 0.079 4.039 3.960 -0.000 0.000 0.242 57 G HA3 0.079 4.039 3.960 -0.000 0.000 0.242 57 G C -2.425 172.409 174.900 -0.111 0.000 1.233 57 G CA -1.057 44.000 45.100 -0.072 0.000 0.858 57 G HN 0.358 nan 8.290 nan 0.000 0.591 58 P HA 0.077 nan 4.420 nan 0.000 0.261 58 P C -0.397 176.809 177.300 -0.157 0.000 1.165 58 P CA 0.787 63.692 63.100 -0.326 0.000 0.759 58 P CB 0.329 31.537 31.700 -0.821 0.000 0.772 59 K N 0.918 121.268 120.400 -0.083 0.000 2.533 59 K HA 0.487 4.807 4.320 -0.000 0.000 0.284 59 K C -0.761 175.817 176.600 -0.037 0.000 1.025 59 K CA -1.124 55.136 56.287 -0.044 0.000 0.900 59 K CB 1.105 33.592 32.500 -0.023 0.000 1.519 59 K HN 0.056 nan 8.250 nan 0.000 0.432 60 E N 1.319 121.487 120.200 -0.054 0.000 2.316 60 E HA 0.119 4.469 4.350 -0.000 0.000 0.275 60 E C -0.163 176.385 176.600 -0.087 0.000 1.029 60 E CA -0.162 56.200 56.400 -0.064 0.000 0.871 60 E CB 0.642 30.291 29.700 -0.084 0.000 1.022 60 E HN 0.421 nan 8.360 nan 0.000 0.418 61 M N 2.958 122.532 119.600 -0.044 0.000 2.239 61 M HA -0.021 4.458 4.480 -0.000 0.000 0.348 61 M C 1.534 177.817 176.300 -0.029 0.000 1.239 61 M CA 0.130 55.419 55.300 -0.018 0.000 1.114 61 M CB 0.415 33.017 32.600 0.003 0.000 1.641 61 M HN 0.515 nan 8.290 nan 0.000 0.453 62 H N 3.210 122.280 119.070 0.000 0.000 2.261 62 H HA 0.055 4.610 4.556 -0.000 0.000 0.301 62 H C -1.326 174.010 175.328 0.014 0.000 1.067 62 H CA 1.451 57.501 56.048 0.004 0.000 1.297 62 H CB -0.995 28.766 29.762 -0.001 0.000 1.377 62 H HN 0.449 nan 8.280 nan 0.000 0.492 63 P HA 0.202 nan 4.420 nan 0.000 0.292 63 P C 0.696 178.041 177.300 0.075 0.000 1.287 63 P CA -0.301 62.866 63.100 0.111 0.000 0.800 63 P CB 1.308 33.036 31.700 0.046 0.000 0.945 64 R N 1.720 122.301 120.500 0.135 0.000 2.096 64 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 64 R C 1.693 178.062 176.300 0.115 0.000 1.127 64 R CA 1.430 57.593 56.100 0.106 0.000 0.968 64 R CB -0.826 29.535 30.300 0.102 0.000 0.861 64 R HN 0.721 nan 8.270 nan 0.000 0.440 65 H N -0.752 118.333 119.070 0.024 0.000 2.543 65 H HA 0.121 4.677 4.556 -0.000 0.000 0.269 65 H C 1.302 176.643 175.328 0.022 0.000 1.005 65 H CA 0.240 56.300 56.048 0.020 0.000 1.146 65 H CB -0.267 29.505 29.762 0.017 0.000 1.353 65 H HN 0.140 nan 8.280 nan 0.000 0.595 66 L N 1.103 122.173 121.223 -0.255 0.000 2.693 66 L HA 0.125 4.465 4.340 -0.000 0.000 0.235 66 L C 0.731 177.560 176.870 -0.069 0.000 1.127 66 L CA -0.116 54.606 54.840 -0.197 0.000 0.914 66 L CB 0.338 42.264 42.059 -0.221 0.000 1.193 66 L HN 0.176 nan 8.230 nan 0.000 0.502 67 S N -0.110 115.573 115.700 -0.029 0.000 2.707 67 S HA 0.656 5.126 4.470 -0.000 0.000 0.276 67 S C -0.431 174.176 174.600 0.011 0.000 1.179 67 S CA -0.641 57.559 58.200 -0.000 0.000 0.992 67 S CB 1.589 64.796 63.200 0.013 0.000 1.030 67 S HN 0.061 nan 8.310 nan 0.000 0.554 68 L N 1.187 122.421 121.223 0.018 0.000 2.362 68 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 68 L C -1.660 175.225 176.870 0.026 0.000 0.998 68 L CA -2.383 52.470 54.840 0.021 0.000 0.820 68 L CB 2.536 44.606 42.059 0.019 0.000 1.270 68 L HN 0.510 nan 8.230 nan 0.000 0.415 69 P HA -0.141 nan 4.420 nan 0.000 0.222 69 P C 0.140 177.452 177.300 0.019 0.000 1.147 69 P CA 1.216 64.329 63.100 0.022 0.000 0.790 69 P CB 0.244 31.955 31.700 0.018 0.000 0.780 70 D N -1.515 118.896 120.400 0.019 0.000 2.500 70 D HA 0.053 4.693 4.640 -0.000 0.000 0.218 70 D C 0.745 177.056 176.300 0.018 0.000 1.140 70 D CA 0.009 54.017 54.000 0.013 0.000 0.830 70 D CB 0.162 40.967 40.800 0.008 0.000 1.055 70 D HN 0.280 nan 8.370 nan 0.000 0.512 71 R N -0.645 119.873 120.500 0.031 0.000 2.710 71 R HA 0.786 5.126 4.340 -0.000 0.000 0.270 71 R C -1.003 175.336 176.300 0.065 0.000 1.021 71 R CA -1.047 55.081 56.100 0.046 0.000 0.889 71 R CB 1.039 31.359 30.300 0.034 0.000 1.243 71 R HN -0.076 nan 8.270 nan 0.000 0.464 72 A N 1.225 124.104 122.820 0.099 0.000 2.366 72 A HA 0.459 4.779 4.320 -0.000 0.000 0.249 72 A C -0.194 177.419 177.584 0.047 0.000 1.084 72 A CA -0.532 51.560 52.037 0.092 0.000 0.794 72 A CB 0.636 19.716 19.000 0.133 0.000 1.034 72 A HN 0.389 nan 8.150 nan 0.000 0.491 73 V N 2.759 122.689 119.914 0.027 0.000 2.370 73 V HA 0.234 4.354 4.120 -0.000 0.000 0.279 73 V C 0.090 176.180 176.094 -0.006 0.000 1.029 73 V CA -0.218 62.087 62.300 0.008 0.000 0.870 73 V CB 1.033 32.857 31.823 0.003 0.000 0.984 73 V HN 0.687 nan 8.190 nan 0.000 0.451 74 L N 6.126 127.341 121.223 -0.015 0.000 2.331 74 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 74 L C 0.384 177.220 176.870 -0.058 0.000 1.106 74 L CA -0.170 54.646 54.840 -0.040 0.000 0.824 74 L CB 0.704 42.741 42.059 -0.037 0.000 1.142 74 L HN 0.552 nan 8.230 nan 0.000 0.443 75 R N 2.869 123.308 120.500 -0.102 0.000 2.310 75 R HA 0.496 4.835 4.340 -0.000 0.000 0.316 75 R C -1.294 174.837 176.300 -0.281 0.000 1.004 75 R CA -0.372 55.648 56.100 -0.132 0.000 0.900 75 R CB 1.630 31.879 30.300 -0.084 0.000 1.152 75 R HN 0.318 nan 8.270 nan 0.000 0.513 76 V N 3.737 123.540 119.914 -0.185 0.000 2.495 76 V HA 0.541 4.660 4.120 -0.000 0.000 0.298 76 V C 0.013 176.055 176.094 -0.087 0.000 1.031 76 V CA -0.814 61.372 62.300 -0.190 0.000 0.871 76 V CB 1.932 33.697 31.823 -0.096 0.000 0.988 76 V HN 0.638 nan 8.190 nan 0.000 0.432 77 R N 3.117 123.585 120.500 -0.053 0.000 2.532 77 R HA 0.427 4.766 4.340 -0.000 0.000 0.297 77 R C -1.787 174.633 176.300 0.200 0.000 0.984 77 R CA -0.755 55.425 56.100 0.134 0.000 0.884 77 R CB 2.630 33.106 30.300 0.293 0.000 1.182 77 R HN 0.761 nan 8.270 nan 0.000 0.442 78 Y N 3.654 124.005 120.300 0.085 0.000 2.331 78 Y HA 0.333 4.883 4.550 -0.000 0.000 0.338 78 Y C -0.889 175.103 175.900 0.153 0.000 0.976 78 Y CA -0.324 57.827 58.100 0.085 0.000 1.137 78 Y CB 0.781 39.261 38.460 0.034 0.000 1.172 78 Y HN 0.519 nan 8.280 nan 0.000 0.478 79 H N 7.552 126.337 119.070 -0.475 0.000 2.856 79 H HA 0.422 4.978 4.556 -0.000 0.000 0.355 79 H C -1.535 173.515 175.328 -0.463 0.000 1.079 79 H CA -0.941 54.892 56.048 -0.358 0.000 1.240 79 H CB 1.478 31.156 29.762 -0.140 0.000 1.701 79 H HN 0.793 nan 8.280 nan 0.000 0.527 80 M N 3.908 123.000 119.600 -0.846 0.000 2.129 80 M HA 0.162 4.641 4.480 -0.000 0.000 0.348 80 M C 0.492 176.352 176.300 -0.734 0.000 1.116 80 M CA -0.921 53.989 55.300 -0.650 0.000 1.022 80 M CB 1.606 33.954 32.600 -0.420 0.000 1.599 80 M HN 0.630 nan 8.290 nan 0.000 0.449 81 T N 0.175 114.367 114.554 -0.604 0.000 2.906 81 T HA 0.130 4.479 4.350 -0.000 0.000 0.320 81 T C -2.073 172.230 174.700 -0.661 0.000 1.088 81 T CA -1.129 60.545 62.100 -0.710 0.000 1.120 81 T CB 0.143 68.373 68.868 -1.064 0.000 1.000 81 T HN 0.416 nan 8.240 nan 0.000 0.550 82 P HA 0.046 nan 4.420 nan 0.000 0.225 82 P C 0.600 177.804 177.300 -0.161 0.000 1.148 82 P CA 0.620 63.565 63.100 -0.259 0.000 0.779 82 P CB -0.196 31.454 31.700 -0.082 0.000 0.780 83 F N -2.414 117.510 119.950 -0.043 0.000 2.684 83 F HA 0.410 4.937 4.527 -0.000 0.000 0.298 83 F C 1.436 177.217 175.800 -0.032 0.000 1.120 83 F CA -0.357 57.625 58.000 -0.030 0.000 1.332 83 F CB -1.265 37.723 39.000 -0.020 0.000 0.986 83 F HN -0.177 nan 8.300 nan 0.000 0.524 84 S N -0.952 114.664 115.700 -0.139 0.000 2.458 84 S HA 0.060 4.529 4.470 -0.000 0.000 0.223 84 S C 0.983 175.570 174.600 -0.021 0.000 1.019 84 S CA 0.578 58.735 58.200 -0.072 0.000 0.937 84 S CB -0.962 62.130 63.200 -0.181 0.000 0.788 84 S HN 0.407 nan 8.310 nan 0.000 0.511 85 T N -0.238 114.297 114.554 -0.032 0.000 2.849 85 T HA 0.418 4.768 4.350 -0.000 0.000 0.276 85 T C 0.206 174.916 174.700 0.016 0.000 0.971 85 T CA -0.523 61.570 62.100 -0.012 0.000 0.949 85 T CB 0.590 69.440 68.868 -0.029 0.000 1.093 85 T HN -0.079 nan 8.240 nan 0.000 0.545 86 D N 0.188 120.596 120.400 0.013 0.000 2.137 86 D HA 0.031 4.671 4.640 -0.000 0.000 0.202 86 D C 0.472 176.786 176.300 0.023 0.000 0.970 86 D CA 1.005 55.018 54.000 0.023 0.000 0.837 86 D CB 0.233 41.045 40.800 0.020 0.000 0.981 86 D HN 0.617 nan 8.370 nan 0.000 0.475 87 E N 1.183 121.391 120.200 0.013 0.000 2.249 87 E HA 0.212 4.562 4.350 -0.000 0.000 0.280 87 E C 0.026 176.631 176.600 0.009 0.000 1.016 87 E CA -0.608 55.800 56.400 0.012 0.000 0.830 87 E CB 1.945 31.648 29.700 0.006 0.000 1.081 87 E HN -0.030 nan 8.360 nan 0.000 0.395 88 R N 2.401 122.911 120.500 0.017 0.000 2.537 88 R HA -0.069 4.271 4.340 -0.000 0.000 0.281 88 R C -0.474 175.821 176.300 -0.009 0.000 0.988 88 R CA 0.316 56.425 56.100 0.015 0.000 1.077 88 R CB 0.384 30.701 30.300 0.029 0.000 0.932 88 R HN 0.068 nan 8.270 nan 0.000 0.409 89 K N 3.253 123.631 120.400 -0.036 0.000 2.185 89 K HA 0.161 4.480 4.320 -0.000 0.000 0.269 89 K C -0.758 175.812 176.600 -0.050 0.000 0.987 89 K CA -0.732 55.524 56.287 -0.052 0.000 0.865 89 K CB 1.117 33.563 32.500 -0.090 0.000 1.090 89 K HN 0.583 nan 8.250 nan 0.000 0.450 90 N N 5.360 124.045 118.700 -0.025 0.000 2.411 90 N HA -0.010 4.729 4.740 -0.000 0.000 0.265 90 N C -1.681 173.828 175.510 -0.002 0.000 1.266 90 N CA -1.009 52.037 53.050 -0.007 0.000 0.889 90 N CB 0.889 39.379 38.487 0.005 0.000 1.069 90 N HN 0.423 nan 8.380 nan 0.000 0.476 91 P HA -0.054 nan 4.420 nan 0.000 0.225 91 P C -0.073 177.350 177.300 0.204 0.000 1.148 91 P CA 0.447 63.601 63.100 0.090 0.000 0.779 91 P CB 0.071 31.822 31.700 0.085 0.000 0.780 92 A N 1.801 124.678 122.820 0.096 0.000 2.511 92 A HA 0.287 4.607 4.320 -0.000 0.000 0.242 92 A C -2.062 175.582 177.584 0.098 0.000 1.069 92 A CA -0.983 51.098 52.037 0.073 0.000 0.763 92 A CB -1.044 17.977 19.000 0.035 0.000 1.001 92 A HN 0.059 nan 8.150 nan 0.000 0.498 93 P HA 0.090 nan 4.420 nan 0.000 0.264 93 P C 0.317 177.664 177.300 0.079 0.000 1.236 93 P CA 0.228 63.397 63.100 0.116 0.000 0.811 93 P CB 0.303 32.048 31.700 0.074 0.000 0.840 94 S N 3.800 119.547 115.700 0.078 0.000 2.617 94 S HA 0.151 4.621 4.470 -0.000 0.000 0.255 94 S C 1.385 176.015 174.600 0.051 0.000 1.318 94 S CA -0.369 57.862 58.200 0.051 0.000 0.978 94 S CB 0.728 63.952 63.200 0.039 0.000 0.961 94 S HN 0.329 nan 8.310 nan 0.000 0.582 95 R N 0.248 120.767 120.500 0.032 0.000 2.115 95 R HA -0.036 4.303 4.340 -0.000 0.000 0.230 95 R C 2.636 178.950 176.300 0.025 0.000 1.111 95 R CA 1.370 57.484 56.100 0.024 0.000 0.976 95 R CB -0.440 29.867 30.300 0.011 0.000 0.870 95 R HN 0.778 nan 8.270 nan 0.000 0.445 96 R N 1.838 122.354 120.500 0.028 0.000 2.073 96 R HA -0.160 4.179 4.340 -0.000 0.000 0.234 96 R C 1.665 177.998 176.300 0.056 0.000 1.134 96 R CA 1.789 57.903 56.100 0.022 0.000 0.952 96 R CB -0.021 30.293 30.300 0.023 0.000 0.850 96 R HN 0.242 nan 8.270 nan 0.000 0.433 97 E N 0.148 120.428 120.200 0.134 0.000 2.150 97 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 97 E C 1.988 178.696 176.600 0.179 0.000 0.985 97 E CA 1.413 57.971 56.400 0.263 0.000 0.814 97 E CB -0.047 29.808 29.700 0.259 0.000 0.752 97 E HN 0.442 nan 8.360 nan 0.000 0.466 98 I N 0.965 121.595 120.570 0.100 0.000 2.315 98 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 98 I C 2.591 178.726 176.117 0.031 0.000 1.117 98 I CA 0.960 62.299 61.300 0.064 0.000 1.404 98 I CB -0.131 37.896 38.000 0.045 0.000 1.071 98 I HN 0.138 nan 8.210 nan 0.000 0.419 99 E N 1.356 121.561 120.200 0.008 0.000 2.047 99 E HA -0.189 4.160 4.350 -0.000 0.000 0.191 99 E C 2.363 178.928 176.600 -0.058 0.000 0.987 99 E CA 1.138 57.524 56.400 -0.024 0.000 0.799 99 E CB 0.045 29.723 29.700 -0.036 0.000 0.752 99 E HN 0.454 nan 8.360 nan 0.000 0.449 100 L N 0.474 121.634 121.223 -0.106 0.000 2.141 100 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 100 L C 2.589 179.380 176.870 -0.132 0.000 1.094 100 L CA 0.677 55.379 54.840 -0.231 0.000 0.763 100 L CB -0.290 41.407 42.059 -0.603 0.000 0.908 100 L HN 0.063 nan 8.230 nan 0.000 0.437 101 S N -0.147 115.552 115.700 -0.001 0.000 2.399 101 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 101 S C 1.990 176.594 174.600 0.007 0.000 1.022 101 S CA 1.323 59.557 58.200 0.056 0.000 0.983 101 S CB -0.095 63.168 63.200 0.105 0.000 0.803 101 S HN 0.369 nan 8.310 nan 0.000 0.480 102 K N 1.167 121.562 120.400 -0.008 0.000 2.044 102 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 102 K C 1.893 178.476 176.600 -0.027 0.000 1.049 102 K CA 1.039 57.317 56.287 -0.015 0.000 0.945 102 K CB -0.149 32.344 32.500 -0.012 0.000 0.724 102 K HN 0.173 nan 8.250 nan 0.000 0.440 103 V N 1.752 121.639 119.914 -0.045 0.000 2.427 103 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 103 V C 2.272 178.333 176.094 -0.055 0.000 1.051 103 V CA 1.504 63.773 62.300 -0.052 0.000 1.048 103 V CB -0.312 31.466 31.823 -0.074 0.000 0.666 103 V HN 0.306 nan 8.190 nan 0.000 0.456 104 I N -0.488 120.043 120.570 -0.064 0.000 2.252 104 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 104 I C 2.745 178.841 176.117 -0.035 0.000 1.102 104 I CA 1.423 62.691 61.300 -0.052 0.000 1.385 104 I CB -0.450 37.525 38.000 -0.041 0.000 1.064 104 I HN 0.202 nan 8.210 nan 0.000 0.414 105 R N 1.402 121.884 120.500 -0.030 0.000 2.097 105 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 105 R C 2.124 178.410 176.300 -0.023 0.000 1.135 105 R CA 2.099 58.181 56.100 -0.030 0.000 0.934 105 R CB -0.277 30.006 30.300 -0.028 0.000 0.846 105 R HN 0.393 nan 8.270 nan 0.000 0.431 106 E N -0.335 119.854 120.200 -0.019 0.000 2.160 106 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 106 E C 1.886 178.481 176.600 -0.010 0.000 0.991 106 E CA 1.072 57.464 56.400 -0.012 0.000 0.810 106 E CB -0.099 29.595 29.700 -0.010 0.000 0.742 106 E HN 0.492 nan 8.360 nan 0.000 0.466 107 A N 1.022 123.833 122.820 -0.015 0.000 1.902 107 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 107 A C 2.136 179.714 177.584 -0.011 0.000 1.181 107 A CA 1.006 53.035 52.037 -0.012 0.000 0.623 107 A CB -0.461 18.525 19.000 -0.023 0.000 0.818 107 A HN 0.137 nan 8.150 nan 0.000 0.443 108 L N -0.483 120.731 121.223 -0.015 0.000 2.313 108 L HA -0.068 4.271 4.340 -0.000 0.000 0.214 108 L C 2.199 179.067 176.870 -0.004 0.000 1.119 108 L CA 0.581 55.414 54.840 -0.012 0.000 0.809 108 L CB -0.364 41.682 42.059 -0.022 0.000 0.933 108 L HN 0.338 nan 8.230 nan 0.000 0.449 109 E N 0.104 120.302 120.200 -0.004 0.000 2.265 109 E HA -0.152 4.197 4.350 -0.000 0.000 0.196 109 E C 2.090 178.694 176.600 0.007 0.000 0.996 109 E CA 1.467 57.868 56.400 0.002 0.000 0.832 109 E CB 0.022 29.721 29.700 -0.001 0.000 0.756 109 E HN 0.559 nan 8.360 nan 0.000 0.491 110 S N -1.055 114.649 115.700 0.006 0.000 2.524 110 S HA 0.357 4.827 4.470 -0.000 0.000 0.215 110 S C 1.658 176.265 174.600 0.012 0.000 0.986 110 S CA 0.235 58.440 58.200 0.008 0.000 0.911 110 S CB 0.827 64.031 63.200 0.007 0.000 0.805 110 S HN 0.197 nan 8.310 nan 0.000 0.501 111 A N 1.326 124.154 122.820 0.014 0.000 1.984 111 A HA 0.548 4.868 4.320 -0.000 0.000 0.203 111 A C 0.720 178.321 177.584 0.029 0.000 1.292 111 A CA 0.209 52.258 52.037 0.020 0.000 0.782 111 A CB -0.205 18.806 19.000 0.018 0.000 0.924 111 A HN 0.345 nan 8.150 nan 0.000 0.475 112 V N 2.332 122.264 119.914 0.029 0.000 2.446 112 V HA 0.114 4.234 4.120 -0.000 0.000 0.276 112 V C 0.099 176.228 176.094 0.059 0.000 1.030 112 V CA 0.035 62.362 62.300 0.046 0.000 1.033 112 V CB 0.450 32.295 31.823 0.037 0.000 0.993 112 V HN 0.417 nan 8.190 nan 0.000 0.477 113 L N 6.299 127.567 121.223 0.074 0.000 2.505 113 L HA 0.030 4.369 4.340 -0.000 0.000 0.275 113 L C 1.398 178.327 176.870 0.098 0.000 1.264 113 L CA -0.092 54.786 54.840 0.063 0.000 1.148 113 L CB 0.190 42.275 42.059 0.043 0.000 1.377 113 L HN 0.789 nan 8.230 nan 0.000 0.442 114 V N -1.372 118.593 119.914 0.086 0.000 3.041 114 V HA -0.115 4.004 4.120 -0.000 0.000 0.260 114 V C 1.728 177.871 176.094 0.081 0.000 1.105 114 V CA 0.888 63.259 62.300 0.119 0.000 1.125 114 V CB -0.475 31.395 31.823 0.078 0.000 0.730 114 V HN 0.641 nan 8.190 nan 0.000 0.479 115 E N 1.208 121.419 120.200 0.017 0.000 2.338 115 E HA -0.044 4.306 4.350 -0.000 0.000 0.197 115 E C 1.710 178.252 176.600 -0.096 0.000 1.007 115 E CA 0.741 57.127 56.400 -0.023 0.000 0.849 115 E CB -0.430 29.252 29.700 -0.029 0.000 0.774 115 E HN 0.471 nan 8.360 nan 0.000 0.506 116 L N -0.797 120.306 121.223 -0.199 0.000 2.395 116 L HA 0.046 4.386 4.340 -0.000 0.000 0.218 116 L C 0.152 176.560 176.870 -0.771 0.000 1.130 116 L CA 1.061 55.583 54.840 -0.530 0.000 0.826 116 L CB -0.056 41.545 42.059 -0.763 0.000 0.941 116 L HN 0.076 nan 8.230 nan 0.000 0.451 117 F N 0.290 120.243 119.950 0.004 0.000 2.584 117 F HA 0.350 4.877 4.527 -0.000 0.000 0.328 117 F C -2.105 173.697 175.800 0.003 0.000 1.407 117 F CA -2.230 55.773 58.000 0.005 0.000 1.145 117 F CB 0.139 39.143 39.000 0.006 0.000 1.440 117 F HN -0.134 nan 8.300 nan 0.000 0.580 118 P HA 0.024 nan 4.420 nan 0.000 0.267 118 P C 0.448 177.794 177.300 0.077 0.000 1.200 118 P CA 0.232 63.373 63.100 0.070 0.000 0.772 118 P CB 0.802 32.521 31.700 0.031 0.000 0.855 119 R N -2.295 118.240 120.500 0.058 0.000 3.994 119 R HA -0.110 4.229 4.340 -0.000 0.000 0.403 119 R C 0.745 177.072 176.300 0.045 0.000 1.126 119 R CA 1.607 57.734 56.100 0.045 0.000 1.143 119 R CB -2.885 27.438 30.300 0.038 0.000 1.695 119 R HN 0.803 nan 8.270 nan 0.000 0.555 120 T N -3.003 111.589 114.554 0.064 0.000 2.889 120 T HA 0.866 5.216 4.350 -0.000 0.000 0.278 120 T C -0.065 174.649 174.700 0.023 0.000 0.995 120 T CA -0.166 61.959 62.100 0.042 0.000 0.966 120 T CB 2.679 71.579 68.868 0.054 0.000 1.237 120 T HN 0.342 nan 8.240 nan 0.000 0.591 121 A N 0.383 123.201 122.820 -0.002 0.000 2.449 121 A HA 0.756 5.076 4.320 -0.000 0.000 0.302 121 A C -0.914 176.653 177.584 -0.029 0.000 1.048 121 A CA -0.996 51.038 52.037 -0.005 0.000 0.708 121 A CB 0.908 19.913 19.000 0.009 0.000 1.274 121 A HN 0.848 nan 8.150 nan 0.000 0.410 122 I N 2.080 122.629 120.570 -0.036 0.000 2.389 122 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 122 I C -1.146 174.932 176.117 -0.066 0.000 0.999 122 I CA -0.547 60.720 61.300 -0.056 0.000 1.129 122 I CB 1.914 39.870 38.000 -0.074 0.000 1.288 122 I HN 0.477 nan 8.210 nan 0.000 0.444 123 D N 6.329 126.710 120.400 -0.033 0.000 2.233 123 D HA 0.472 5.112 4.640 -0.000 0.000 0.240 123 D C -0.649 175.490 176.300 -0.267 0.000 1.074 123 D CA -0.076 53.837 54.000 -0.144 0.000 0.838 123 D CB 2.314 43.223 40.800 0.182 0.000 1.124 123 D HN 0.042 nan 8.370 nan 0.000 0.475 124 V N 2.940 122.498 119.914 -0.593 0.000 2.531 124 V HA 0.520 4.639 4.120 -0.000 0.000 0.301 124 V C -0.735 174.957 176.094 -0.669 0.000 1.034 124 V CA -0.839 61.209 62.300 -0.420 0.000 0.865 124 V CB 1.049 32.743 31.823 -0.214 0.000 0.995 124 V HN 0.327 nan 8.190 nan 0.000 0.424 125 F N 1.595 121.579 119.950 0.057 0.000 2.518 125 F HA 0.683 5.210 4.527 -0.000 0.000 0.323 125 F C 0.446 176.271 175.800 0.043 0.000 1.129 125 F CA -0.498 57.536 58.000 0.058 0.000 0.920 125 F CB 2.482 41.528 39.000 0.077 0.000 1.160 125 F HN 0.383 nan 8.300 nan 0.000 0.440 126 T N 2.090 116.762 114.554 0.196 0.000 2.856 126 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 126 T C -0.796 173.937 174.700 0.055 0.000 1.008 126 T CA -0.950 61.216 62.100 0.109 0.000 0.997 126 T CB 1.981 70.904 68.868 0.093 0.000 0.992 126 T HN 0.304 nan 8.240 nan 0.000 0.454 127 E N 1.715 121.925 120.200 0.017 0.000 2.234 127 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 127 E C -0.991 175.553 176.600 -0.094 0.000 0.877 127 E CA -0.788 55.582 56.400 -0.049 0.000 0.758 127 E CB 2.337 32.038 29.700 0.002 0.000 1.170 127 E HN 0.403 nan 8.360 nan 0.000 0.415 128 I N 3.688 124.135 120.570 -0.206 0.000 2.304 128 I HA 0.092 4.261 4.170 -0.000 0.000 0.291 128 I C 1.310 177.337 176.117 -0.151 0.000 1.018 128 I CA 0.206 61.411 61.300 -0.159 0.000 1.260 128 I CB 0.679 38.554 38.000 -0.209 0.000 1.390 128 I HN 0.474 nan 8.210 nan 0.000 0.475 129 L N 4.827 126.020 121.223 -0.050 0.000 2.354 129 L HA 0.242 4.582 4.340 -0.000 0.000 0.212 129 L C 0.337 177.233 176.870 0.045 0.000 1.091 129 L CA 0.372 55.218 54.840 0.010 0.000 0.828 129 L CB -0.208 41.908 42.059 0.095 0.000 0.973 129 L HN 0.556 nan 8.230 nan 0.000 0.461 130 Q N -0.227 119.589 119.800 0.026 0.000 2.284 130 Q HA 0.669 5.009 4.340 -0.000 0.000 0.269 130 Q C -1.240 174.774 176.000 0.023 0.000 1.026 130 Q CA -0.353 55.473 55.803 0.038 0.000 0.831 130 Q CB 2.956 31.727 28.738 0.056 0.000 1.322 130 Q HN 0.158 nan 8.270 nan 0.000 0.419 131 A N 1.549 124.378 122.820 0.015 0.000 2.337 131 A HA 0.696 5.016 4.320 -0.000 0.000 0.329 131 A C -0.707 176.891 177.584 0.023 0.000 1.146 131 A CA -0.285 51.763 52.037 0.018 0.000 0.800 131 A CB 1.021 20.023 19.000 0.003 0.000 1.220 131 A HN 0.817 nan 8.150 nan 0.000 0.472 132 D N -0.061 120.355 120.400 0.027 0.000 3.486 132 D HA 0.455 5.095 4.640 -0.000 0.000 0.294 132 D C -0.349 175.961 176.300 0.017 0.000 1.593 132 D CA 1.180 55.193 54.000 0.022 0.000 0.776 132 D CB 0.283 41.101 40.800 0.029 0.000 1.353 132 D HN 1.689 nan 8.370 nan 0.000 0.608 133 A N -0.594 122.232 122.820 0.010 0.000 2.435 133 A HA 0.359 4.678 4.320 -0.000 0.000 0.686 133 A C 1.365 178.954 177.584 0.008 0.000 0.138 133 A CA 0.835 52.871 52.037 -0.001 0.000 0.025 133 A CB -1.164 17.829 19.000 -0.012 0.000 3.974 133 A HN 1.380 nan 8.150 nan 0.000 0.548 134 G N 0.598 109.394 108.800 -0.006 0.000 2.179 134 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.220 134 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.220 134 G C 1.461 176.364 174.900 0.005 0.000 0.990 134 G CA 1.233 46.328 45.100 -0.008 0.000 0.646 134 G HN 2.115 nan 8.290 nan 0.000 0.517 135 S N 0.624 116.347 115.700 0.038 0.000 2.380 135 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 135 S C 2.402 177.072 174.600 0.115 0.000 1.043 135 S CA 2.126 60.392 58.200 0.110 0.000 1.038 135 S CB -0.313 63.001 63.200 0.191 0.000 0.872 135 S HN 0.942 nan 8.310 nan 0.000 0.456 136 R N 1.018 121.495 120.500 -0.038 0.000 2.120 136 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 136 R C 1.923 178.159 176.300 -0.107 0.000 1.123 136 R CA 1.300 57.294 56.100 -0.177 0.000 0.975 136 R CB -0.569 29.547 30.300 -0.307 0.000 0.866 136 R HN 0.350 nan 8.270 nan 0.000 0.446 137 L N 0.783 121.948 121.223 -0.097 0.000 2.102 137 L HA -0.017 4.323 4.340 -0.000 0.000 0.202 137 L C 2.518 179.269 176.870 -0.198 0.000 1.076 137 L CA 0.403 55.164 54.840 -0.131 0.000 0.761 137 L CB -0.247 41.742 42.059 -0.116 0.000 0.921 137 L HN -0.059 nan 8.230 nan 0.000 0.444 138 V N -0.733 119.089 119.914 -0.153 0.000 2.332 138 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 138 V C 2.745 178.750 176.094 -0.148 0.000 1.055 138 V CA 2.071 64.246 62.300 -0.207 0.000 1.038 138 V CB -0.607 31.247 31.823 0.051 0.000 0.651 138 V HN 0.519 nan 8.190 nan 0.000 0.450 139 S N 0.038 115.733 115.700 -0.008 0.000 2.356 139 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 139 S C 1.971 176.562 174.600 -0.015 0.000 1.032 139 S CA 2.047 60.283 58.200 0.061 0.000 1.005 139 S CB -0.368 62.981 63.200 0.249 0.000 0.867 139 S HN 0.443 nan 8.310 nan 0.000 0.449 140 L N 1.103 122.286 121.223 -0.067 0.000 2.093 140 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 140 L C 2.323 179.117 176.870 -0.125 0.000 1.085 140 L CA 1.886 56.676 54.840 -0.083 0.000 0.755 140 L CB -0.624 41.380 42.059 -0.092 0.000 0.904 140 L HN 0.403 nan 8.230 nan 0.000 0.435 141 M N -1.190 118.258 119.600 -0.253 0.000 2.156 141 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 141 M C 2.297 178.489 176.300 -0.181 0.000 1.067 141 M CA 1.421 56.525 55.300 -0.327 0.000 1.131 141 M CB -0.477 31.647 32.600 -0.792 0.000 1.368 141 M HN 0.411 nan 8.290 nan 0.000 0.416 142 A N 0.661 123.395 122.820 -0.143 0.000 1.908 142 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 142 A C 2.357 179.956 177.584 0.026 0.000 1.181 142 A CA 2.056 54.121 52.037 0.046 0.000 0.627 142 A CB -0.941 18.113 19.000 0.089 0.000 0.818 142 A HN 0.497 nan 8.150 nan 0.000 0.445 143 A N -0.908 121.908 122.820 -0.007 0.000 1.877 143 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 143 A C 2.497 180.075 177.584 -0.010 0.000 1.186 143 A CA 2.213 54.244 52.037 -0.010 0.000 0.620 143 A CB -1.090 17.897 19.000 -0.021 0.000 0.822 143 A HN 0.579 nan 8.150 nan 0.000 0.443 144 S N -0.509 115.184 115.700 -0.013 0.000 2.359 144 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 144 S C 1.926 176.541 174.600 0.025 0.000 1.035 144 S CA 1.654 59.857 58.200 0.005 0.000 1.018 144 S CB -0.493 62.710 63.200 0.006 0.000 0.876 144 S HN 0.468 nan 8.310 nan 0.000 0.448 145 L N 0.874 122.122 121.223 0.040 0.000 2.109 145 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 145 L C 2.906 179.797 176.870 0.035 0.000 1.086 145 L CA 1.052 55.926 54.840 0.056 0.000 0.760 145 L CB -0.631 41.489 42.059 0.101 0.000 0.910 145 L HN 0.387 nan 8.230 nan 0.000 0.437 146 A N 0.206 123.040 122.820 0.024 0.000 1.902 146 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 146 A C 2.248 179.823 177.584 -0.015 0.000 1.181 146 A CA 1.405 53.443 52.037 0.000 0.000 0.623 146 A CB -0.685 18.310 19.000 -0.008 0.000 0.818 146 A HN 0.342 nan 8.150 nan 0.000 0.443 147 L N -0.825 120.391 121.223 -0.012 0.000 2.131 147 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 147 L C 3.011 179.881 176.870 0.001 0.000 1.092 147 L CA 1.050 55.882 54.840 -0.015 0.000 0.759 147 L CB -0.374 41.679 42.059 -0.009 0.000 0.903 147 L HN 0.434 nan 8.230 nan 0.000 0.435 148 A N -0.522 122.306 122.820 0.014 0.000 1.929 148 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 148 A C 1.953 179.546 177.584 0.016 0.000 1.176 148 A CA 1.703 53.753 52.037 0.022 0.000 0.628 148 A CB -0.544 18.474 19.000 0.029 0.000 0.816 148 A HN 0.392 nan 8.150 nan 0.000 0.444 149 D N -0.474 119.932 120.400 0.010 0.000 2.351 149 D HA 0.078 4.718 4.640 -0.000 0.000 0.216 149 D C 1.484 177.781 176.300 -0.004 0.000 0.968 149 D CA 1.092 55.096 54.000 0.006 0.000 0.899 149 D CB -0.030 40.772 40.800 0.004 0.000 0.907 149 D HN 0.353 nan 8.370 nan 0.000 0.514 150 A N -1.105 121.708 122.820 -0.011 0.000 2.252 150 A HA 0.520 4.840 4.320 -0.000 0.000 0.213 150 A C 1.791 179.372 177.584 -0.005 0.000 1.188 150 A CA 0.608 52.632 52.037 -0.022 0.000 0.863 150 A CB -0.032 18.939 19.000 -0.048 0.000 0.893 150 A HN 0.321 nan 8.150 nan 0.000 0.495 151 G N -0.211 108.596 108.800 0.012 0.000 2.143 151 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 151 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 151 G C 0.038 174.968 174.900 0.050 0.000 0.991 151 G CA 0.284 45.403 45.100 0.031 0.000 0.689 151 G HN 0.496 nan 8.290 nan 0.000 0.522 152 I N 1.604 122.195 120.570 0.036 0.000 2.396 152 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 152 I C -1.675 174.503 176.117 0.101 0.000 1.056 152 I CA -2.070 59.271 61.300 0.068 0.000 1.365 152 I CB 0.870 38.872 38.000 0.003 0.000 1.407 152 I HN -0.131 nan 8.210 nan 0.000 0.509 153 P HA 0.130 nan 4.420 nan 0.000 0.262 153 P C -0.749 176.606 177.300 0.091 0.000 1.182 153 P CA 0.467 63.634 63.100 0.111 0.000 0.761 153 P CB 0.431 32.198 31.700 0.112 0.000 0.795 154 M N 2.318 121.958 119.600 0.066 0.000 2.446 154 M HA 0.337 4.817 4.480 -0.000 0.000 0.294 154 M C 1.317 177.646 176.300 0.049 0.000 1.158 154 M CA -0.749 54.584 55.300 0.055 0.000 0.899 154 M CB 2.838 35.469 32.600 0.052 0.000 1.687 154 M HN 0.205 nan 8.290 nan 0.000 0.455 155 R N 0.581 121.106 120.500 0.041 0.000 2.103 155 R HA -0.119 4.221 4.340 -0.000 0.000 0.242 155 R C -0.159 176.169 176.300 0.047 0.000 1.142 155 R CA 1.562 57.684 56.100 0.036 0.000 0.960 155 R CB 0.125 30.440 30.300 0.025 0.000 0.858 155 R HN 0.620 nan 8.270 nan 0.000 0.439 156 D N -2.621 117.813 120.400 0.056 0.000 2.751 156 D HA 0.134 4.774 4.640 -0.000 0.000 0.236 156 D C -1.198 175.162 176.300 0.099 0.000 1.196 156 D CA -0.494 53.558 54.000 0.087 0.000 0.741 156 D CB 0.778 41.613 40.800 0.058 0.000 1.474 156 D HN -0.151 nan 8.370 nan 0.000 0.452 157 L N 1.528 122.855 121.223 0.173 0.000 2.483 157 L HA 0.293 4.633 4.340 -0.000 0.000 0.275 157 L C 0.444 177.393 176.870 0.132 0.000 1.220 157 L CA 0.023 54.968 54.840 0.174 0.000 0.833 157 L CB 0.245 42.455 42.059 0.251 0.000 1.102 157 L HN 0.362 nan 8.230 nan 0.000 0.490 158 I N 2.031 122.649 120.570 0.080 0.000 2.330 158 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 158 I C 0.069 176.205 176.117 0.031 0.000 1.001 158 I CA -0.166 61.150 61.300 0.026 0.000 1.193 158 I CB 1.517 39.513 38.000 -0.007 0.000 1.345 158 I HN 0.613 nan 8.210 nan 0.000 0.461 159 A N 4.862 127.700 122.820 0.029 0.000 2.337 159 A HA 0.932 5.251 4.320 -0.000 0.000 0.329 159 A C -0.127 177.448 177.584 -0.013 0.000 1.146 159 A CA -0.498 51.563 52.037 0.041 0.000 0.800 159 A CB 1.456 20.538 19.000 0.135 0.000 1.220 159 A HN 0.797 nan 8.150 nan 0.000 0.472 160 G N -0.236 108.543 108.800 -0.035 0.000 2.706 160 G HA2 0.703 4.663 3.960 -0.000 0.000 0.297 160 G HA3 0.703 4.663 3.960 -0.000 0.000 0.297 160 G C -1.036 173.841 174.900 -0.037 0.000 1.403 160 G CA 0.002 45.072 45.100 -0.049 0.000 0.954 160 G HN 1.759 nan 8.290 nan 0.000 0.500 161 V N -1.620 118.269 119.914 -0.042 0.000 3.007 161 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 161 V C 0.130 176.178 176.094 -0.075 0.000 1.120 161 V CA -1.167 61.112 62.300 -0.036 0.000 0.980 161 V CB 1.569 33.387 31.823 -0.008 0.000 1.033 161 V HN 1.615 nan 8.190 nan 0.000 0.429 162 A N 2.289 125.070 122.820 -0.066 0.000 2.294 162 A HA 0.721 5.040 4.320 -0.000 0.000 0.316 162 A C -0.243 177.299 177.584 -0.070 0.000 1.359 162 A CA -0.435 51.548 52.037 -0.089 0.000 0.956 162 A CB 0.658 19.613 19.000 -0.074 0.000 1.155 162 A HN 1.357 nan 8.150 nan 0.000 0.544 163 V N 2.999 122.857 119.914 -0.094 0.000 2.785 163 V HA 0.831 4.951 4.120 -0.000 0.000 0.300 163 V C 0.739 176.798 176.094 -0.058 0.000 1.062 163 V CA 1.005 63.266 62.300 -0.064 0.000 1.029 163 V CB 1.643 33.426 31.823 -0.066 0.000 1.024 163 V HN 1.285 nan 8.190 nan 0.000 0.477 164 G N 4.110 112.894 108.800 -0.026 0.000 2.634 164 G HA2 0.523 4.483 3.960 -0.000 0.000 0.309 164 G HA3 0.523 4.483 3.960 -0.000 0.000 0.309 164 G C -1.621 173.284 174.900 0.009 0.000 1.299 164 G CA -0.653 44.440 45.100 -0.012 0.000 0.798 164 G HN 0.768 nan 8.290 nan 0.000 0.490 165 K N -0.719 119.692 120.400 0.017 0.000 2.507 165 K HA 0.683 5.003 4.320 -0.000 0.000 0.251 165 K C 0.242 176.863 176.600 0.034 0.000 0.943 165 K CA -0.152 56.152 56.287 0.028 0.000 0.794 165 K CB 1.876 34.397 32.500 0.034 0.000 1.188 165 K HN 0.657 nan 8.250 nan 0.000 0.428 166 A N 3.111 125.952 122.820 0.036 0.000 2.080 166 A HA 0.231 4.551 4.320 -0.000 0.000 0.211 166 A C -0.103 177.507 177.584 0.044 0.000 1.708 166 A CA 0.307 52.371 52.037 0.045 0.000 0.825 166 A CB 0.175 19.201 19.000 0.043 0.000 1.261 166 A HN 0.715 nan 8.150 nan 0.000 0.573 167 D N -0.529 119.891 120.400 0.034 0.000 2.943 167 D HA 0.424 5.063 4.640 -0.000 0.000 0.347 167 D C 0.766 177.081 176.300 0.025 0.000 1.305 167 D CA 0.663 54.680 54.000 0.028 0.000 0.870 167 D CB 0.256 41.068 40.800 0.021 0.000 1.081 167 D HN 0.673 nan 8.370 nan 0.000 0.492 168 G N -0.132 108.685 108.800 0.028 0.000 2.189 168 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.267 168 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.267 168 G C 0.490 175.407 174.900 0.027 0.000 0.975 168 G CA 0.356 45.472 45.100 0.028 0.000 0.644 168 G HN 0.385 nan 8.290 nan 0.000 0.537 169 V N 2.913 122.843 119.914 0.026 0.000 2.406 169 V HA 0.458 4.578 4.120 -0.000 0.000 0.272 169 V C 0.864 176.974 176.094 0.026 0.000 1.043 169 V CA -1.129 61.185 62.300 0.024 0.000 0.915 169 V CB 1.493 33.329 31.823 0.022 0.000 0.988 169 V HN 0.224 nan 8.190 nan 0.000 0.466 170 I N 6.631 127.216 120.570 0.025 0.000 2.471 170 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 170 I C 0.196 176.325 176.117 0.019 0.000 1.079 170 I CA 0.451 61.766 61.300 0.024 0.000 1.398 170 I CB 0.357 38.373 38.000 0.026 0.000 1.403 170 I HN 0.608 nan 8.210 nan 0.000 0.530 171 I N 4.569 125.149 120.570 0.016 0.000 3.002 171 I HA 0.684 4.854 4.170 -0.000 0.000 0.310 171 I C -1.124 174.998 176.117 0.008 0.000 1.087 171 I CA -1.272 60.037 61.300 0.014 0.000 1.017 171 I CB 2.392 40.402 38.000 0.017 0.000 1.226 171 I HN 0.263 nan 8.210 nan 0.000 0.443 172 L N 2.831 124.059 121.223 0.010 0.000 2.341 172 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 172 L C -0.868 176.007 176.870 0.009 0.000 1.005 172 L CA 0.254 55.097 54.840 0.007 0.000 0.818 172 L CB 1.292 43.358 42.059 0.012 0.000 1.259 172 L HN 0.824 nan 8.230 nan 0.000 0.418 173 D N 3.476 123.878 120.400 0.003 0.000 3.620 173 D HA -0.186 4.454 4.640 -0.000 0.000 0.237 173 D C -1.115 175.192 176.300 0.011 0.000 1.111 173 D CA 0.794 54.800 54.000 0.009 0.000 1.070 173 D CB -0.397 40.419 40.800 0.025 0.000 0.891 173 D HN 0.520 nan 8.370 nan 0.000 0.412 174 L N 1.627 122.851 121.223 0.002 0.000 2.439 174 L HA 0.311 4.651 4.340 -0.000 0.000 0.269 174 L C 1.508 178.385 176.870 0.013 0.000 1.179 174 L CA -0.681 54.163 54.840 0.007 0.000 0.828 174 L CB 0.281 42.338 42.059 -0.003 0.000 1.106 174 L HN 0.456 nan 8.230 nan 0.000 0.467 175 N N 0.013 118.725 118.700 0.021 0.000 2.476 175 N HA 0.075 4.815 4.740 -0.000 0.000 0.287 175 N C 0.515 176.036 175.510 0.019 0.000 1.262 175 N CA -0.755 52.310 53.050 0.024 0.000 0.980 175 N CB 0.578 39.085 38.487 0.032 0.000 1.163 175 N HN 0.633 nan 8.380 nan 0.000 0.592 176 E N -0.905 119.307 120.200 0.020 0.000 2.077 176 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 176 E C 0.986 177.591 176.600 0.008 0.000 0.989 176 E CA 1.754 58.157 56.400 0.005 0.000 0.800 176 E CB -0.284 29.423 29.700 0.011 0.000 0.746 176 E HN 0.724 nan 8.360 nan 0.000 0.452 177 T N 0.835 115.424 114.554 0.059 0.000 2.759 177 T HA -0.153 4.196 4.350 -0.000 0.000 0.269 177 T C 1.513 176.296 174.700 0.138 0.000 1.042 177 T CA 1.524 63.706 62.100 0.137 0.000 1.140 177 T CB -0.167 68.793 68.868 0.153 0.000 0.864 177 T HN 0.294 nan 8.240 nan 0.000 0.455 178 E N 0.458 120.706 120.200 0.079 0.000 2.112 178 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 178 E C 2.056 178.673 176.600 0.029 0.000 0.979 178 E CA 0.661 57.102 56.400 0.069 0.000 0.814 178 E CB -0.042 29.687 29.700 0.047 0.000 0.762 178 E HN 0.296 nan 8.360 nan 0.000 0.460 179 D N 0.901 121.294 120.400 -0.012 0.000 2.097 179 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 179 D C 1.961 178.198 176.300 -0.106 0.000 0.984 179 D CA 0.982 54.952 54.000 -0.050 0.000 0.826 179 D CB 0.044 40.810 40.800 -0.057 0.000 0.973 179 D HN 0.071 nan 8.370 nan 0.000 0.460 180 M N -1.603 117.890 119.600 -0.178 0.000 2.132 180 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 180 M C 1.197 177.200 176.300 -0.494 0.000 1.065 180 M CA 1.568 56.611 55.300 -0.430 0.000 1.122 180 M CB -0.069 32.167 32.600 -0.608 0.000 1.365 180 M HN 0.086 nan 8.290 nan 0.000 0.411 181 W N 0.011 121.311 121.300 -0.000 0.000 3.008 181 W HA 0.372 5.032 4.660 -0.000 0.000 0.355 181 W C 1.125 177.644 176.519 0.000 0.000 1.095 181 W CA -0.465 56.880 57.345 0.001 0.000 1.738 181 W CB -0.039 29.422 29.460 0.002 0.000 1.091 181 W HN 0.201 nan 8.180 nan 0.000 0.574 182 G N 0.684 109.583 108.800 0.166 0.000 2.621 182 G HA2 0.140 4.099 3.960 -0.000 0.000 0.271 182 G HA3 0.140 4.099 3.960 -0.000 0.000 0.271 182 G C 0.238 175.185 174.900 0.077 0.000 1.236 182 G CA -0.183 44.981 45.100 0.107 0.000 0.958 182 G HN 0.068 nan 8.290 nan 0.000 0.512 183 E N -0.608 119.627 120.200 0.058 0.000 2.122 183 E HA 0.340 4.690 4.350 -0.000 0.000 0.190 183 E C 1.102 177.718 176.600 0.026 0.000 0.977 183 E CA 1.044 57.471 56.400 0.044 0.000 0.820 183 E CB 0.361 30.086 29.700 0.042 0.000 0.770 183 E HN 0.568 nan 8.360 nan 0.000 0.462 184 A N 0.245 123.077 122.820 0.019 0.000 2.498 184 A HA 0.610 4.929 4.320 -0.000 0.000 0.298 184 A C -1.647 175.930 177.584 -0.011 0.000 1.075 184 A CA -0.651 51.389 52.037 0.006 0.000 0.714 184 A CB 1.607 20.618 19.000 0.018 0.000 1.299 184 A HN -0.025 nan 8.150 nan 0.000 0.407 185 D N 1.029 121.411 120.400 -0.031 0.000 2.479 185 D HA 0.402 5.042 4.640 -0.000 0.000 0.246 185 D C -1.188 175.060 176.300 -0.086 0.000 1.336 185 D CA 0.037 54.005 54.000 -0.054 0.000 0.967 185 D CB 0.937 41.704 40.800 -0.056 0.000 1.275 185 D HN 0.495 nan 8.370 nan 0.000 0.577 186 M N 4.975 124.505 119.600 -0.117 0.000 2.016 186 M HA 0.450 4.930 4.480 -0.000 0.000 0.315 186 M C -2.771 173.367 176.300 -0.270 0.000 0.930 186 M CA -1.802 53.374 55.300 -0.207 0.000 0.899 186 M CB 1.804 34.277 32.600 -0.213 0.000 1.401 186 M HN -0.015 nan 8.290 nan 0.000 0.386 187 P HA 0.323 nan 4.420 nan 0.000 0.276 187 P C -1.185 175.908 177.300 -0.345 0.000 1.253 187 P CA 0.237 63.196 63.100 -0.237 0.000 0.766 187 P CB 0.420 32.014 31.700 -0.178 0.000 0.845 188 I N 2.535 122.924 120.570 -0.301 0.000 2.498 188 I HA 0.709 4.879 4.170 -0.000 0.000 0.290 188 I C -0.152 175.896 176.117 -0.115 0.000 1.032 188 I CA -0.788 60.339 61.300 -0.289 0.000 1.073 188 I CB 2.225 40.018 38.000 -0.345 0.000 1.251 188 I HN 0.251 nan 8.210 nan 0.000 0.426 189 A N 7.766 130.555 122.820 -0.052 0.000 2.435 189 A HA 1.020 5.340 4.320 -0.000 0.000 0.304 189 A C -0.624 176.968 177.584 0.012 0.000 1.064 189 A CA -0.572 51.448 52.037 -0.028 0.000 0.727 189 A CB 1.976 20.946 19.000 -0.049 0.000 1.284 189 A HN 0.800 nan 8.150 nan 0.000 0.415 190 M N 0.224 119.820 119.600 -0.006 0.000 2.813 190 M HA 0.608 5.088 4.480 -0.000 0.000 0.270 190 M C -1.374 174.890 176.300 -0.060 0.000 1.267 190 M CA -0.647 54.647 55.300 -0.010 0.000 0.822 190 M CB 1.829 34.437 32.600 0.013 0.000 1.671 190 M HN 0.437 nan 8.290 nan 0.000 0.468 191 M N 1.636 121.195 119.600 -0.069 0.000 2.365 191 M HA 0.286 4.766 4.480 -0.000 0.000 0.350 191 M C -2.095 174.077 176.300 -0.212 0.000 1.274 191 M CA -1.538 53.693 55.300 -0.115 0.000 1.252 191 M CB 0.491 33.061 32.600 -0.050 0.000 1.297 191 M HN 0.410 nan 8.290 nan 0.000 0.438 192 P HA -0.087 nan 4.420 nan 0.000 0.218 192 P C 1.028 178.120 177.300 -0.347 0.000 1.148 192 P CA 1.249 64.058 63.100 -0.484 0.000 0.822 192 P CB 0.271 31.415 31.700 -0.927 0.000 0.784 193 S N -0.944 114.558 115.700 -0.331 0.000 2.428 193 S HA 0.036 4.505 4.470 -0.000 0.000 0.230 193 S C 1.532 176.105 174.600 -0.046 0.000 1.014 193 S CA 0.850 59.001 58.200 -0.081 0.000 0.957 193 S CB -0.672 62.569 63.200 0.067 0.000 0.784 193 S HN 0.148 nan 8.310 nan 0.000 0.499 194 L N 0.782 121.969 121.223 -0.060 0.000 2.607 194 L HA 0.271 4.611 4.340 -0.000 0.000 0.228 194 L C -0.175 176.673 176.870 -0.036 0.000 1.123 194 L CA -0.087 54.734 54.840 -0.032 0.000 0.890 194 L CB -0.608 41.440 42.059 -0.019 0.000 1.103 194 L HN 0.228 nan 8.230 nan 0.000 0.468 195 N N 0.928 119.594 118.700 -0.056 0.000 2.716 195 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 195 N C -0.425 175.073 175.510 -0.020 0.000 1.033 195 N CA 0.353 53.377 53.050 -0.043 0.000 0.727 195 N CB -0.507 37.956 38.487 -0.040 0.000 0.950 195 N HN 0.333 nan 8.380 nan 0.000 0.541 196 Q N 0.392 120.182 119.800 -0.017 0.000 2.331 196 Q HA 0.390 4.730 4.340 -0.000 0.000 0.267 196 Q C -0.402 175.611 176.000 0.022 0.000 1.006 196 Q CA -0.620 55.185 55.803 0.003 0.000 0.818 196 Q CB 2.179 30.916 28.738 -0.002 0.000 1.276 196 Q HN 0.077 nan 8.270 nan 0.000 0.450 197 V N 2.204 122.151 119.914 0.056 0.000 2.530 197 V HA 0.109 4.229 4.120 -0.000 0.000 0.282 197 V C 1.186 177.323 176.094 0.071 0.000 1.048 197 V CA 0.299 62.658 62.300 0.098 0.000 0.997 197 V CB 1.213 33.140 31.823 0.174 0.000 0.987 197 V HN 0.863 nan 8.190 nan 0.000 0.477 198 T N 4.085 118.677 114.554 0.062 0.000 3.038 198 T HA 0.312 4.662 4.350 -0.000 0.000 0.244 198 T C 0.158 174.882 174.700 0.041 0.000 1.016 198 T CA 0.274 62.396 62.100 0.036 0.000 1.098 198 T CB 0.030 68.905 68.868 0.011 0.000 0.954 198 T HN 0.391 nan 8.240 nan 0.000 0.469 199 L N 1.210 122.465 121.223 0.054 0.000 2.410 199 L HA 0.671 5.011 4.340 -0.000 0.000 0.270 199 L C -2.029 174.900 176.870 0.097 0.000 0.983 199 L CA -1.024 53.842 54.840 0.042 0.000 0.822 199 L CB 2.056 44.100 42.059 -0.024 0.000 1.285 199 L HN 0.168 nan 8.230 nan 0.000 0.409 200 F N 4.022 123.940 119.950 -0.052 0.000 2.831 200 F HA 0.472 4.999 4.527 -0.000 0.000 0.346 200 F C -0.860 174.905 175.800 -0.058 0.000 1.224 200 F CA -0.132 57.831 58.000 -0.062 0.000 1.048 200 F CB 1.492 40.458 39.000 -0.057 0.000 1.339 200 F HN 0.455 nan 8.300 nan 0.000 0.514 201 Q N 4.706 124.412 119.800 -0.157 0.000 2.397 201 Q HA 0.680 5.019 4.340 -0.000 0.000 0.275 201 Q C -1.959 173.957 176.000 -0.139 0.000 1.090 201 Q CA -1.305 54.453 55.803 -0.075 0.000 0.809 201 Q CB 3.571 32.258 28.738 -0.086 0.000 1.362 201 Q HN 0.600 nan 8.270 nan 0.000 0.431 202 L N 2.013 123.209 121.223 -0.046 0.000 2.408 202 L HA 0.599 4.939 4.340 -0.000 0.000 0.268 202 L C -1.781 175.065 176.870 -0.039 0.000 0.986 202 L CA -0.252 54.560 54.840 -0.046 0.000 0.820 202 L CB 1.990 44.054 42.059 0.009 0.000 1.303 202 L HN 0.651 nan 8.230 nan 0.000 0.411 203 N N 3.753 122.426 118.700 -0.045 0.000 2.540 203 N HA 0.794 5.534 4.740 -0.000 0.000 0.275 203 N C -0.253 175.240 175.510 -0.030 0.000 1.053 203 N CA 0.576 53.602 53.050 -0.041 0.000 0.876 203 N CB 1.532 39.986 38.487 -0.054 0.000 1.284 203 N HN 1.040 nan 8.380 nan 0.000 0.518 204 G N 1.079 109.868 108.800 -0.020 0.000 2.178 204 G HA2 0.162 4.122 3.960 -0.000 0.000 0.147 204 G HA3 0.162 4.122 3.960 -0.000 0.000 0.147 204 G C -1.408 173.492 174.900 -0.000 0.000 1.245 204 G CA -0.123 44.972 45.100 -0.008 0.000 1.275 204 G HN 0.832 nan 8.290 nan 0.000 0.491 205 S N -0.586 115.120 115.700 0.010 0.000 2.533 205 S HA 0.806 5.275 4.470 -0.000 0.000 0.271 205 S C -0.873 173.745 174.600 0.030 0.000 1.143 205 S CA -0.213 57.996 58.200 0.015 0.000 0.891 205 S CB 1.197 64.406 63.200 0.014 0.000 1.105 205 S HN 0.786 nan 8.310 nan 0.000 0.468 206 M N 2.482 122.103 119.600 0.036 0.000 2.465 206 M HA 0.327 4.807 4.480 -0.000 0.000 0.284 206 M C -0.615 175.720 176.300 0.060 0.000 1.212 206 M CA -0.641 54.697 55.300 0.064 0.000 0.910 206 M CB 2.608 35.276 32.600 0.113 0.000 1.725 206 M HN 0.778 nan 8.290 nan 0.000 0.477 207 T N -1.553 113.045 114.554 0.074 0.000 2.904 207 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 207 T C -2.228 172.544 174.700 0.119 0.000 1.018 207 T CA -1.514 60.629 62.100 0.071 0.000 1.075 207 T CB 0.662 69.567 68.868 0.062 0.000 0.986 207 T HN 0.343 nan 8.240 nan 0.000 0.523 208 P HA -0.139 nan 4.420 nan 0.000 0.218 208 P C 0.767 178.213 177.300 0.243 0.000 1.152 208 P CA 1.204 64.399 63.100 0.159 0.000 0.857 208 P CB 0.037 31.792 31.700 0.092 0.000 0.787 209 D N -1.063 119.432 120.400 0.158 0.000 2.137 209 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 209 D C 1.878 178.259 176.300 0.136 0.000 0.970 209 D CA 0.935 55.014 54.000 0.133 0.000 0.837 209 D CB -0.569 40.281 40.800 0.084 0.000 0.981 209 D HN 0.293 nan 8.370 nan 0.000 0.475 210 E N -0.455 119.827 120.200 0.136 0.000 2.204 210 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 210 E C 1.645 178.345 176.600 0.166 0.000 0.989 210 E CA 0.224 56.697 56.400 0.122 0.000 0.824 210 E CB -0.113 29.648 29.700 0.103 0.000 0.756 210 E HN 0.255 nan 8.360 nan 0.000 0.477 211 F N 1.841 121.838 119.950 0.079 0.000 2.134 211 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 211 F C 1.938 177.856 175.800 0.196 0.000 1.097 211 F CA 1.481 59.543 58.000 0.104 0.000 1.264 211 F CB 0.073 39.130 39.000 0.096 0.000 1.001 211 F HN -0.217 nan 8.300 nan 0.000 0.479 212 R N -0.215 120.286 120.500 0.002 0.000 2.153 212 R HA -0.038 4.301 4.340 -0.000 0.000 0.218 212 R C 2.163 178.473 176.300 0.017 0.000 1.072 212 R CA 1.104 57.189 56.100 -0.025 0.000 0.990 212 R CB -0.366 29.972 30.300 0.064 0.000 0.889 212 R HN 0.447 nan 8.270 nan 0.000 0.452 213 Q N 0.442 120.263 119.800 0.035 0.000 2.049 213 Q HA -0.037 4.303 4.340 -0.000 0.000 0.198 213 Q C 2.260 178.280 176.000 0.034 0.000 0.971 213 Q CA 1.498 57.320 55.803 0.031 0.000 0.833 213 Q CB -0.087 28.674 28.738 0.038 0.000 0.896 213 Q HN 0.331 nan 8.270 nan 0.000 0.434 214 A N 0.617 123.455 122.820 0.030 0.000 1.902 214 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 214 A C 1.837 179.444 177.584 0.038 0.000 1.181 214 A CA 0.962 53.009 52.037 0.016 0.000 0.623 214 A CB -0.782 18.217 19.000 -0.001 0.000 0.818 214 A HN 0.368 nan 8.150 nan 0.000 0.443 215 F N 1.237 121.082 119.950 -0.175 0.000 2.063 215 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 215 F C 2.136 177.878 175.800 -0.096 0.000 1.105 215 F CA 2.045 59.940 58.000 -0.174 0.000 1.215 215 F CB -0.528 38.272 39.000 -0.333 0.000 0.972 215 F HN 0.380 nan 8.300 nan 0.000 0.483 216 D N -0.221 120.260 120.400 0.134 0.000 2.144 216 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 216 D C 2.346 178.670 176.300 0.040 0.000 0.978 216 D CA 0.778 54.794 54.000 0.026 0.000 0.833 216 D CB -0.194 40.593 40.800 -0.021 0.000 0.961 216 D HN 0.305 nan 8.370 nan 0.000 0.470 217 L N 0.791 122.040 121.223 0.042 0.000 2.141 217 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 217 L C 2.287 179.176 176.870 0.031 0.000 1.094 217 L CA 1.620 56.477 54.840 0.029 0.000 0.763 217 L CB -0.624 41.448 42.059 0.021 0.000 0.908 217 L HN -0.020 nan 8.230 nan 0.000 0.437 218 A N -1.381 121.465 122.820 0.043 0.000 1.898 218 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 218 A C 2.234 179.848 177.584 0.050 0.000 1.181 218 A CA 1.732 53.789 52.037 0.033 0.000 0.620 218 A CB -0.980 18.026 19.000 0.010 0.000 0.819 218 A HN 0.237 nan 8.150 nan 0.000 0.442 219 V N 1.170 121.131 119.914 0.078 0.000 2.392 219 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 219 V C 2.879 178.992 176.094 0.031 0.000 1.059 219 V CA 2.422 64.755 62.300 0.055 0.000 1.051 219 V CB -0.975 30.871 31.823 0.039 0.000 0.658 219 V HN 0.807 nan 8.190 nan 0.000 0.455 220 K N 0.240 120.658 120.400 0.029 0.000 2.243 220 K HA 0.154 4.474 4.320 -0.000 0.000 0.201 220 K C 2.195 178.817 176.600 0.038 0.000 1.051 220 K CA 0.971 57.275 56.287 0.029 0.000 0.970 220 K CB -1.259 31.253 32.500 0.020 0.000 0.755 220 K HN 0.549 nan 8.250 nan 0.000 0.465 221 G N 1.129 109.951 108.800 0.036 0.000 2.408 221 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.217 221 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.217 221 G C 1.575 176.508 174.900 0.056 0.000 1.150 221 G CA 0.888 46.013 45.100 0.042 0.000 0.776 221 G HN 0.446 nan 8.290 nan 0.000 0.542 222 I N 1.077 121.676 120.570 0.049 0.000 2.179 222 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 222 I C 2.424 178.598 176.117 0.095 0.000 1.088 222 I CA 0.921 62.254 61.300 0.055 0.000 1.357 222 I CB -0.161 37.852 38.000 0.021 0.000 1.051 222 I HN 0.044 nan 8.210 nan 0.000 0.409 223 N N 0.724 119.473 118.700 0.082 0.000 2.272 223 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 223 N C 1.770 177.375 175.510 0.158 0.000 1.014 223 N CA 1.264 54.393 53.050 0.132 0.000 0.870 223 N CB -0.298 38.240 38.487 0.085 0.000 0.975 223 N HN 0.383 nan 8.380 nan 0.000 0.433 224 I N 0.481 121.116 120.570 0.109 0.000 2.193 224 I HA -0.166 4.004 4.170 -0.000 0.000 0.240 224 I C 1.887 178.068 176.117 0.107 0.000 1.084 224 I CA 0.813 62.166 61.300 0.089 0.000 1.365 224 I CB -0.154 37.883 38.000 0.063 0.000 1.064 224 I HN 0.021 nan 8.210 nan 0.000 0.410 225 I N -0.293 120.358 120.570 0.135 0.000 2.286 225 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 225 I C 2.624 178.864 176.117 0.205 0.000 1.115 225 I CA 1.374 62.778 61.300 0.172 0.000 1.392 225 I CB -0.555 37.564 38.000 0.200 0.000 1.065 225 I HN 0.234 nan 8.210 nan 0.000 0.418 226 Y N 2.363 122.702 120.300 0.064 0.000 2.151 226 Y HA -0.282 4.267 4.550 -0.000 0.000 0.284 226 Y C 2.313 178.240 175.900 0.046 0.000 1.166 226 Y CA 1.611 59.742 58.100 0.052 0.000 1.163 226 Y CB -0.585 37.897 38.460 0.037 0.000 0.974 226 Y HN 0.232 nan 8.280 nan 0.000 0.511 227 N N -0.300 118.390 118.700 -0.017 0.000 2.300 227 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 227 N C 1.844 177.309 175.510 -0.076 0.000 1.016 227 N CA 1.108 54.092 53.050 -0.109 0.000 0.876 227 N CB -0.133 38.335 38.487 -0.031 0.000 0.979 227 N HN 0.370 nan 8.380 nan 0.000 0.432 228 L N 1.513 122.728 121.223 -0.014 0.000 2.093 228 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 228 L C 2.219 179.080 176.870 -0.015 0.000 1.085 228 L CA 1.128 55.958 54.840 -0.016 0.000 0.755 228 L CB -0.225 41.836 42.059 0.002 0.000 0.904 228 L HN 0.135 nan 8.230 nan 0.000 0.435 229 E N -0.124 120.090 120.200 0.024 0.000 2.028 229 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 229 E C 2.327 178.898 176.600 -0.048 0.000 0.988 229 E CA 0.959 57.385 56.400 0.044 0.000 0.799 229 E CB -0.043 29.724 29.700 0.112 0.000 0.755 229 E HN 0.377 nan 8.360 nan 0.000 0.447 230 R N 0.771 121.175 120.500 -0.161 0.000 2.094 230 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 230 R C 2.358 178.590 176.300 -0.113 0.000 1.137 230 R CA 1.660 57.645 56.100 -0.191 0.000 0.943 230 R CB -0.224 29.882 30.300 -0.322 0.000 0.850 230 R HN 0.037 nan 8.270 nan 0.000 0.433 231 E N 0.186 120.325 120.200 -0.102 0.000 2.150 231 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 231 E C 1.767 178.324 176.600 -0.073 0.000 0.985 231 E CA 1.190 57.541 56.400 -0.080 0.000 0.814 231 E CB -0.056 29.601 29.700 -0.073 0.000 0.752 231 E HN 0.379 nan 8.360 nan 0.000 0.466 232 A N 0.070 122.852 122.820 -0.064 0.000 1.933 232 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 232 A C 2.105 179.659 177.584 -0.051 0.000 1.175 232 A CA 1.052 53.053 52.037 -0.059 0.000 0.628 232 A CB -0.509 18.463 19.000 -0.046 0.000 0.814 232 A HN 0.312 nan 8.150 nan 0.000 0.444 233 L N -1.401 119.799 121.223 -0.039 0.000 2.395 233 L HA -0.014 4.326 4.340 -0.000 0.000 0.218 233 L C 2.165 179.011 176.870 -0.040 0.000 1.130 233 L CA 0.911 55.734 54.840 -0.028 0.000 0.826 233 L CB -0.110 41.940 42.059 -0.015 0.000 0.941 233 L HN 0.297 nan 8.230 nan 0.000 0.451 234 K N -0.672 119.694 120.400 -0.057 0.000 2.393 234 K HA 0.106 4.426 4.320 -0.000 0.000 0.193 234 K C 0.934 177.484 176.600 -0.082 0.000 1.026 234 K CA -0.076 56.176 56.287 -0.058 0.000 1.064 234 K CB 0.430 32.895 32.500 -0.058 0.000 0.833 234 K HN 0.057 nan 8.250 nan 0.000 0.521 235 S N 2.352 117.983 115.700 -0.114 0.000 3.612 235 S HA 0.014 4.484 4.470 -0.000 0.000 0.214 235 S C 0.965 175.393 174.600 -0.287 0.000 1.178 235 S CA 0.271 58.359 58.200 -0.187 0.000 1.121 235 S CB -0.209 62.875 63.200 -0.195 0.000 1.344 235 S HN 0.175 nan 8.310 nan 0.000 0.447 236 K N 1.103 121.401 120.400 -0.170 0.000 1.975 236 K HA -0.050 4.269 4.320 -0.000 0.000 0.224 236 K C 0.232 176.699 176.600 -0.222 0.000 1.038 236 K CA 1.722 57.962 56.287 -0.079 0.000 1.009 236 K CB -0.148 32.376 32.500 0.041 0.000 0.750 236 K HN 0.567 nan 8.250 nan 0.000 0.445 237 Y N -2.368 117.929 120.300 -0.006 0.000 3.188 237 Y HA 0.034 4.584 4.550 -0.000 0.000 0.332 237 Y C 0.127 176.024 175.900 -0.005 0.000 0.953 237 Y CA -0.457 57.640 58.100 -0.005 0.000 1.173 237 Y CB -0.193 38.265 38.460 -0.004 0.000 1.392 237 Y HN -0.210 nan 8.280 nan 0.000 0.548 238 V N 0.000 119.967 119.914 0.088 0.000 2.409 238 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 238 V CA 0.000 62.331 62.300 0.051 0.000 1.235 238 V CB 0.000 31.833 31.823 0.017 0.000 1.184 238 V HN 0.000 nan 8.190 nan 0.000 0.556