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 3l21_1_E DATA FIRST_RESID 6 DATA SEQUENCE FDVAARLGTL LTAMVTPFSG DGSLDTATAA RLANHLVDQG CDGLVVSGTT DATA SEQUENCE GESPTTTDGE KIELLRAVLE AVGDRARVIA GAGTYDTAHS IRLAKACAAE DATA SEQUENCE GAHGLLVVTP YYSKPPQRGL QAHFTAVADA TELPMLLYDI PGRSAVPIEP DATA SEQUENCE DTIRALASHP NIVGVXDAKA DLHSGAQIMA DTGLAYYSGD DALNLPWLRM DATA SEQUENCE GATGFISVIA HLAAGQLREL LSAFGSGDIA TARKINIAVA PLXNAMSRLG DATA SEQUENCE GVTLSKAGLR LQGIDVGDPR LPQVAATPEQ IDALAADMRA ASVLR 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.807 175.800 0.011 0.000 0.967 6 F CA 0.000 58.007 58.000 0.011 0.000 1.383 6 F CB 0.000 39.011 39.000 0.017 0.000 1.145 7 D N 5.001 125.164 120.400 -0.395 0.000 2.453 7 D HA 0.244 4.884 4.640 -0.000 0.000 0.223 7 D C 1.137 177.238 176.300 -0.333 0.000 1.183 7 D CA 0.250 54.099 54.000 -0.252 0.000 0.933 7 D CB 1.278 41.959 40.800 -0.197 0.000 1.038 7 D HN 0.329 nan 8.370 nan 0.000 0.513 8 V N 3.903 123.764 119.914 -0.090 0.000 2.332 8 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 8 V C 2.489 178.605 176.094 0.036 0.000 1.055 8 V CA 2.121 64.463 62.300 0.071 0.000 1.038 8 V CB -0.689 31.283 31.823 0.249 0.000 0.651 8 V HN 0.638 nan 8.190 nan 0.000 0.450 9 A N -0.208 122.612 122.820 0.000 0.000 1.972 9 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 9 A C 2.350 179.903 177.584 -0.051 0.000 1.169 9 A CA 1.964 53.997 52.037 -0.006 0.000 0.635 9 A CB -0.555 18.423 19.000 -0.038 0.000 0.810 9 A HN 0.578 nan 8.150 nan 0.000 0.446 10 A N -1.125 121.629 122.820 -0.110 0.000 1.975 10 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 10 A C 2.195 179.676 177.584 -0.171 0.000 1.170 10 A CA 0.848 52.802 52.037 -0.138 0.000 0.656 10 A CB -0.210 18.696 19.000 -0.157 0.000 0.821 10 A HN 0.344 nan 8.150 nan 0.000 0.449 11 R N -0.791 119.571 120.500 -0.229 0.000 2.173 11 R HA 0.253 4.593 4.340 -0.000 0.000 0.208 11 R C 1.345 177.590 176.300 -0.092 0.000 1.035 11 R CA 0.739 56.700 56.100 -0.231 0.000 1.004 11 R CB -0.163 29.858 30.300 -0.466 0.000 0.917 11 R HN 0.550 nan 8.270 nan 0.000 0.462 12 L N -1.717 119.486 121.223 -0.035 0.000 2.685 12 L HA 0.334 4.674 4.340 -0.000 0.000 0.235 12 L C 0.814 177.665 176.870 -0.032 0.000 1.070 12 L CA 0.297 55.126 54.840 -0.018 0.000 0.888 12 L CB 0.444 42.495 42.059 -0.012 0.000 1.203 12 L HN 0.217 nan 8.230 nan 0.000 0.499 13 G N 0.611 109.417 108.800 0.011 0.000 2.525 13 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.685 13 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.685 13 G C 0.213 175.186 174.900 0.122 0.000 1.290 13 G CA -0.061 45.051 45.100 0.020 0.000 0.915 13 G HN 0.076 nan 8.290 nan 0.000 0.548 14 T N -2.801 111.779 114.554 0.044 0.000 3.019 14 T HA 0.525 4.875 4.350 -0.000 0.000 0.247 14 T C 0.638 175.298 174.700 -0.067 0.000 0.992 14 T CA 1.175 63.270 62.100 -0.009 0.000 1.036 14 T CB 0.346 69.147 68.868 -0.113 0.000 1.063 14 T HN 1.488 nan 8.240 nan 0.000 0.476 15 L N 2.104 123.287 121.223 -0.067 0.000 2.316 15 L HA 0.731 5.071 4.340 -0.000 0.000 0.280 15 L C -1.780 175.076 176.870 -0.024 0.000 1.006 15 L CA -1.098 53.709 54.840 -0.055 0.000 0.836 15 L CB 1.069 43.084 42.059 -0.074 0.000 1.221 15 L HN 0.165 nan 8.230 nan 0.000 0.418 16 L N 3.615 124.834 121.223 -0.007 0.000 2.342 16 L HA 0.693 5.033 4.340 -0.000 0.000 0.271 16 L C 0.195 177.025 176.870 -0.065 0.000 1.008 16 L CA -0.306 54.498 54.840 -0.060 0.000 0.818 16 L CB 2.258 44.245 42.059 -0.120 0.000 1.296 16 L HN 0.463 nan 8.230 nan 0.000 0.427 17 T N 1.199 115.683 114.554 -0.118 0.000 2.795 17 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 17 T C 0.225 174.828 174.700 -0.162 0.000 0.980 17 T CA -0.524 61.462 62.100 -0.190 0.000 1.012 17 T CB 1.434 70.089 68.868 -0.355 0.000 0.936 17 T HN 0.664 nan 8.240 nan 0.000 0.457 18 A N 5.025 127.773 122.820 -0.120 0.000 2.915 18 A HA 0.336 4.656 4.320 -0.000 0.000 0.292 18 A C 0.573 178.173 177.584 0.026 0.000 1.632 18 A CA -0.360 51.640 52.037 -0.062 0.000 1.337 18 A CB -0.714 18.256 19.000 -0.050 0.000 1.111 18 A HN 0.922 nan 8.150 nan 0.000 0.569 19 M N 2.967 122.555 119.600 -0.020 0.000 2.251 19 M HA 0.169 4.649 4.480 -0.000 0.000 0.343 19 M C 0.605 177.013 176.300 0.179 0.000 1.245 19 M CA 0.009 55.365 55.300 0.094 0.000 1.061 19 M CB 0.527 33.132 32.600 0.007 0.000 1.723 19 M HN 0.616 nan 8.290 nan 0.000 0.449 20 V N 2.407 122.497 119.914 0.294 0.000 3.287 20 V HA 0.215 4.335 4.120 -0.000 0.000 0.306 20 V C 0.079 176.110 176.094 -0.105 0.000 1.103 20 V CA -0.377 61.911 62.300 -0.019 0.000 1.159 20 V CB 0.559 32.269 31.823 -0.188 0.000 1.036 20 V HN 0.848 nan 8.190 nan 0.000 0.487 21 T N 4.730 119.124 114.554 -0.267 0.000 2.801 21 T HA 0.428 4.778 4.350 -0.000 0.000 0.306 21 T C -2.544 171.695 174.700 -0.767 0.000 1.020 21 T CA -0.865 60.984 62.100 -0.418 0.000 0.948 21 T CB 0.999 69.637 68.868 -0.383 0.000 0.962 21 T HN 0.712 nan 8.240 nan 0.000 0.465 22 P HA 0.173 nan 4.420 nan 0.000 0.264 22 P C -0.841 176.202 177.300 -0.429 0.000 1.193 22 P CA 0.157 63.034 63.100 -0.371 0.000 0.763 22 P CB 0.179 31.786 31.700 -0.155 0.000 0.810 23 F N 0.444 120.388 119.950 -0.009 0.000 2.522 23 F HA 0.362 4.889 4.527 -0.000 0.000 0.324 23 F C 1.034 176.828 175.800 -0.010 0.000 1.077 23 F CA -0.836 57.159 58.000 -0.009 0.000 0.944 23 F CB 1.538 40.532 39.000 -0.011 0.000 1.175 23 F HN 0.181 nan 8.300 nan 0.000 0.468 24 S N 0.624 116.439 115.700 0.192 0.000 2.641 24 S HA 0.207 4.676 4.470 -0.000 0.000 0.261 24 S C 1.405 176.053 174.600 0.080 0.000 1.257 24 S CA -0.227 58.031 58.200 0.096 0.000 0.983 24 S CB 0.906 64.145 63.200 0.066 0.000 0.990 24 S HN 0.914 nan 8.310 nan 0.000 0.572 25 G N 1.237 110.064 108.800 0.046 0.000 2.442 25 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 25 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 25 G C 0.832 175.743 174.900 0.019 0.000 1.141 25 G CA 1.121 46.239 45.100 0.030 0.000 0.763 25 G HN 0.848 nan 8.290 nan 0.000 0.554 26 D N -0.497 119.911 120.400 0.014 0.000 2.349 26 D HA 0.205 4.845 4.640 -0.000 0.000 0.224 26 D C 1.720 178.004 176.300 -0.027 0.000 1.029 26 D CA 0.687 54.684 54.000 -0.006 0.000 0.879 26 D CB -0.597 40.199 40.800 -0.007 0.000 0.906 26 D HN 0.527 nan 8.370 nan 0.000 0.528 27 G N 0.162 108.955 108.800 -0.012 0.000 2.179 27 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 27 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 27 G C 0.425 175.230 174.900 -0.159 0.000 0.977 27 G CA 0.525 45.570 45.100 -0.091 0.000 0.641 27 G HN 0.814 nan 8.290 nan 0.000 0.533 28 S N -0.351 115.331 115.700 -0.030 0.000 2.632 28 S HA 0.697 5.167 4.470 -0.000 0.000 0.267 28 S C 0.466 175.163 174.600 0.162 0.000 1.276 28 S CA -0.326 57.875 58.200 0.002 0.000 0.998 28 S CB 2.073 65.281 63.200 0.013 0.000 0.953 28 S HN 1.437 nan 8.310 nan 0.000 0.547 29 L N 1.371 122.712 121.223 0.196 0.000 2.490 29 L HA 0.304 4.644 4.340 -0.000 0.000 0.274 29 L C -0.215 176.751 176.870 0.159 0.000 1.201 29 L CA 0.708 55.720 54.840 0.287 0.000 0.869 29 L CB 0.167 42.340 42.059 0.192 0.000 1.123 29 L HN 0.825 nan 8.230 nan 0.000 0.484 30 D N 2.392 122.864 120.400 0.120 0.000 2.458 30 D HA 0.162 4.802 4.640 -0.000 0.000 0.258 30 D C 0.963 177.274 176.300 0.019 0.000 1.134 30 D CA 0.256 54.289 54.000 0.055 0.000 0.915 30 D CB 0.934 41.761 40.800 0.044 0.000 1.028 30 D HN 0.743 nan 8.370 nan 0.000 0.508 31 T N 0.010 114.579 114.554 0.024 0.000 2.951 31 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 31 T C 1.850 176.553 174.700 0.005 0.000 1.073 31 T CA 0.770 62.877 62.100 0.011 0.000 1.134 31 T CB 0.047 68.924 68.868 0.016 0.000 0.884 31 T HN 0.208 nan 8.240 nan 0.000 0.479 32 A N 1.625 124.450 122.820 0.007 0.000 1.969 32 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 32 A C 2.554 180.138 177.584 -0.000 0.000 1.169 32 A CA 1.781 53.820 52.037 0.005 0.000 0.635 32 A CB -1.282 17.722 19.000 0.006 0.000 0.810 32 A HN 0.521 nan 8.150 nan 0.000 0.445 33 T N 0.154 114.705 114.554 -0.005 0.000 2.857 33 T HA 0.075 4.425 4.350 -0.000 0.000 0.266 33 T C 2.224 176.914 174.700 -0.016 0.000 1.048 33 T CA 1.201 63.292 62.100 -0.014 0.000 1.139 33 T CB -0.346 68.509 68.868 -0.022 0.000 0.874 33 T HN 0.570 nan 8.240 nan 0.000 0.455 34 A N 1.751 124.559 122.820 -0.020 0.000 1.883 34 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 34 A C 2.662 180.245 177.584 -0.002 0.000 1.186 34 A CA 1.982 54.007 52.037 -0.019 0.000 0.624 34 A CB -1.227 17.757 19.000 -0.025 0.000 0.822 34 A HN 0.504 nan 8.150 nan 0.000 0.444 35 A N -0.581 122.240 122.820 0.001 0.000 1.908 35 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 35 A C 2.291 179.885 177.584 0.017 0.000 1.181 35 A CA 1.813 53.855 52.037 0.008 0.000 0.627 35 A CB -0.564 18.441 19.000 0.007 0.000 0.818 35 A HN 0.547 nan 8.150 nan 0.000 0.445 36 R N -0.770 119.739 120.500 0.015 0.000 2.083 36 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 36 R C 2.133 178.462 176.300 0.049 0.000 1.137 36 R CA 1.919 58.032 56.100 0.023 0.000 0.951 36 R CB -0.502 29.800 30.300 0.004 0.000 0.851 36 R HN 0.470 nan 8.270 nan 0.000 0.434 37 L N 0.805 122.050 121.223 0.037 0.000 1.994 37 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 37 L C 2.374 179.304 176.870 0.100 0.000 1.071 37 L CA 2.233 57.117 54.840 0.075 0.000 0.745 37 L CB -0.795 41.294 42.059 0.050 0.000 0.892 37 L HN 0.243 nan 8.230 nan 0.000 0.431 38 A N -0.165 122.684 122.820 0.048 0.000 1.884 38 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 38 A C 2.192 179.794 177.584 0.030 0.000 1.197 38 A CA 2.236 54.288 52.037 0.026 0.000 0.637 38 A CB -1.065 17.940 19.000 0.009 0.000 0.827 38 A HN 0.665 nan 8.150 nan 0.000 0.450 39 N N -1.257 117.468 118.700 0.041 0.000 2.149 39 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 39 N C 1.688 177.230 175.510 0.053 0.000 1.019 39 N CA 1.866 54.939 53.050 0.038 0.000 0.857 39 N CB -0.532 37.979 38.487 0.040 0.000 0.997 39 N HN 0.835 nan 8.380 nan 0.000 0.426 40 H N 1.034 120.100 119.070 -0.006 0.000 2.321 40 H HA 0.061 4.617 4.556 -0.000 0.000 0.300 40 H C 2.235 177.558 175.328 -0.009 0.000 1.087 40 H CA 1.394 57.440 56.048 -0.003 0.000 1.319 40 H CB -0.389 29.375 29.762 0.003 0.000 1.379 40 H HN 0.075 nan 8.280 nan 0.000 0.501 41 L N -0.406 120.773 121.223 -0.075 0.000 2.042 41 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 41 L C 2.551 179.340 176.870 -0.135 0.000 1.076 41 L CA 1.182 55.942 54.840 -0.133 0.000 0.749 41 L CB -0.433 41.591 42.059 -0.058 0.000 0.893 41 L HN 0.235 nan 8.230 nan 0.000 0.432 42 V N -0.500 119.363 119.914 -0.086 0.000 2.427 42 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 42 V C 2.029 178.074 176.094 -0.081 0.000 1.051 42 V CA 1.726 63.984 62.300 -0.069 0.000 1.048 42 V CB -0.518 31.281 31.823 -0.040 0.000 0.666 42 V HN 0.399 nan 8.190 nan 0.000 0.456 43 D N -0.429 119.912 120.400 -0.098 0.000 2.144 43 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 43 D C 2.305 178.531 176.300 -0.123 0.000 0.984 43 D CA 0.899 54.842 54.000 -0.095 0.000 0.834 43 D CB -0.164 40.584 40.800 -0.086 0.000 0.955 43 D HN 0.344 nan 8.370 nan 0.000 0.465 44 Q N -0.912 118.770 119.800 -0.197 0.000 2.435 44 Q HA 0.124 4.464 4.340 -0.000 0.000 0.207 44 Q C 1.345 177.284 176.000 -0.102 0.000 0.956 44 Q CA 0.994 56.689 55.803 -0.178 0.000 0.917 44 Q CB 0.903 29.478 28.738 -0.272 0.000 0.997 44 Q HN 0.410 nan 8.270 nan 0.000 0.497 45 G N -0.666 108.081 108.800 -0.088 0.000 2.370 45 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.174 45 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.174 45 G C 0.128 174.993 174.900 -0.057 0.000 1.002 45 G CA -0.288 44.776 45.100 -0.060 0.000 0.730 45 G HN 0.262 nan 8.290 nan 0.000 0.497 46 C N 2.732 121.992 119.300 -0.067 0.000 2.648 46 C HA 0.442 4.902 4.460 -0.000 0.000 0.419 46 C C 1.420 176.376 174.990 -0.057 0.000 1.352 46 C CA 0.791 59.772 59.018 -0.061 0.000 1.816 46 C CB 0.599 28.296 27.740 -0.072 0.000 2.598 46 C HN 0.607 nan 8.230 nan 0.000 0.598 47 D N 0.786 121.154 120.400 -0.053 0.000 2.369 47 D HA 0.284 4.924 4.640 -0.000 0.000 0.211 47 D C 0.510 176.781 176.300 -0.048 0.000 1.077 47 D CA 0.110 54.080 54.000 -0.051 0.000 0.842 47 D CB 0.243 41.011 40.800 -0.053 0.000 0.947 47 D HN 0.687 nan 8.370 nan 0.000 0.509 48 G N -0.438 108.332 108.800 -0.050 0.000 2.677 48 G HA2 0.604 4.564 3.960 -0.000 0.000 0.291 48 G HA3 0.604 4.564 3.960 -0.000 0.000 0.291 48 G C -1.902 172.961 174.900 -0.062 0.000 1.435 48 G CA -0.921 44.149 45.100 -0.050 0.000 0.826 48 G HN 0.099 nan 8.290 nan 0.000 0.491 49 L N 0.329 121.518 121.223 -0.056 0.000 2.431 49 L HA 0.546 4.886 4.340 -0.000 0.000 0.266 49 L C -0.541 176.282 176.870 -0.078 0.000 0.978 49 L CA -1.159 53.638 54.840 -0.071 0.000 0.822 49 L CB 2.569 44.596 42.059 -0.052 0.000 1.310 49 L HN 0.304 nan 8.230 nan 0.000 0.409 50 V N 3.366 123.222 119.914 -0.098 0.000 2.383 50 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 50 V C 0.084 176.141 176.094 -0.062 0.000 1.036 50 V CA -0.661 61.582 62.300 -0.095 0.000 0.889 50 V CB 1.667 33.408 31.823 -0.135 0.000 0.985 50 V HN 0.490 nan 8.190 nan 0.000 0.459 51 V N 2.266 122.152 119.914 -0.047 0.000 2.539 51 V HA 0.665 4.785 4.120 -0.000 0.000 0.292 51 V C 0.570 176.655 176.094 -0.015 0.000 1.045 51 V CA -0.405 61.878 62.300 -0.028 0.000 0.945 51 V CB 1.151 32.959 31.823 -0.026 0.000 0.993 51 V HN 0.955 nan 8.190 nan 0.000 0.464 52 S N 1.886 117.585 115.700 -0.002 0.000 3.749 52 S HA -0.127 4.343 4.470 -0.000 0.000 0.348 52 S C 0.834 175.450 174.600 0.027 0.000 1.045 52 S CA 0.686 58.896 58.200 0.017 0.000 1.051 52 S CB -1.635 61.579 63.200 0.022 0.000 0.898 52 S HN 1.829 nan 8.310 nan 0.000 0.472 53 G N 1.069 109.881 108.800 0.020 0.000 2.489 53 G HA2 0.421 4.381 3.960 -0.000 0.000 0.271 53 G HA3 0.421 4.381 3.960 -0.000 0.000 0.271 53 G C 0.995 175.942 174.900 0.078 0.000 1.427 53 G CA 0.318 45.446 45.100 0.048 0.000 1.057 53 G HN 0.403 nan 8.290 nan 0.000 0.532 54 T N 0.168 114.803 114.554 0.134 0.000 2.652 54 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 54 T C 2.568 177.300 174.700 0.053 0.000 1.039 54 T CA 2.106 64.265 62.100 0.098 0.000 1.153 54 T CB -0.627 68.331 68.868 0.150 0.000 0.863 54 T HN 0.433 nan 8.240 nan 0.000 0.428 55 T N 1.094 115.683 114.554 0.057 0.000 2.881 55 T HA 0.012 4.362 4.350 -0.000 0.000 0.270 55 T C 2.028 176.740 174.700 0.020 0.000 1.068 55 T CA 1.106 63.231 62.100 0.042 0.000 1.131 55 T CB -0.509 68.408 68.868 0.082 0.000 0.871 55 T HN 0.537 nan 8.240 nan 0.000 0.479 56 G N 0.516 109.331 108.800 0.025 0.000 3.026 56 G HA2 0.143 4.103 3.960 -0.000 0.000 0.208 56 G HA3 0.143 4.103 3.960 -0.000 0.000 0.208 56 G C 0.110 175.021 174.900 0.018 0.000 1.169 56 G CA -0.261 44.838 45.100 -0.001 0.000 0.788 56 G HN 0.569 nan 8.290 nan 0.000 0.533 57 E N -0.139 120.084 120.200 0.039 0.000 2.340 57 E HA -0.259 4.091 4.350 -0.000 0.000 0.240 57 E C 1.759 178.406 176.600 0.079 0.000 1.154 57 E CA 0.237 56.682 56.400 0.075 0.000 0.717 57 E CB -1.580 28.222 29.700 0.170 0.000 1.250 57 E HN 0.631 nan 8.360 nan 0.000 0.386 58 S N -1.342 114.385 115.700 0.044 0.000 2.400 58 S HA -0.124 4.346 4.470 -0.000 0.000 0.232 58 S C -0.724 173.884 174.600 0.013 0.000 1.025 58 S CA 1.044 59.267 58.200 0.039 0.000 0.993 58 S CB -0.616 62.606 63.200 0.036 0.000 0.808 58 S HN 0.199 nan 8.310 nan 0.000 0.478 59 P HA -0.025 nan 4.420 nan 0.000 0.219 59 P C 1.262 178.544 177.300 -0.029 0.000 1.146 59 P CA 1.692 64.744 63.100 -0.080 0.000 0.808 59 P CB -0.310 31.304 31.700 -0.142 0.000 0.779 60 T N -6.063 108.494 114.554 0.005 0.000 3.132 60 T HA 0.182 4.532 4.350 -0.000 0.000 0.274 60 T C 0.420 175.120 174.700 -0.000 0.000 1.011 60 T CA -0.294 61.800 62.100 -0.009 0.000 0.899 60 T CB -0.783 68.067 68.868 -0.030 0.000 1.089 60 T HN 0.062 nan 8.240 nan 0.000 0.543 61 T N 0.573 115.162 114.554 0.059 0.000 2.918 61 T HA 0.633 4.983 4.350 -0.000 0.000 0.286 61 T C 0.309 175.047 174.700 0.064 0.000 1.026 61 T CA -0.518 61.627 62.100 0.075 0.000 1.031 61 T CB 1.604 70.565 68.868 0.156 0.000 1.046 61 T HN 0.317 nan 8.240 nan 0.000 0.479 62 T N -0.251 114.336 114.554 0.054 0.000 2.816 62 T HA 0.247 4.596 4.350 -0.000 0.000 0.282 62 T C 0.664 175.413 174.700 0.081 0.000 0.993 62 T CA -0.490 61.646 62.100 0.060 0.000 0.994 62 T CB 0.358 69.248 68.868 0.037 0.000 1.025 62 T HN 0.507 nan 8.240 nan 0.000 0.529 63 D N 1.387 121.847 120.400 0.100 0.000 2.133 63 D HA -0.038 4.602 4.640 -0.000 0.000 0.195 63 D C 2.321 178.663 176.300 0.070 0.000 0.997 63 D CA 1.833 55.899 54.000 0.109 0.000 0.840 63 D CB -0.966 39.917 40.800 0.137 0.000 0.947 63 D HN 0.818 nan 8.370 nan 0.000 0.452 64 G N 0.572 109.405 108.800 0.054 0.000 2.446 64 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 64 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 64 G C 1.584 176.510 174.900 0.044 0.000 1.168 64 G CA 0.796 45.921 45.100 0.041 0.000 0.771 64 G HN 0.305 nan 8.290 nan 0.000 0.551 65 E N 0.239 120.472 120.200 0.055 0.000 2.072 65 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 65 E C 2.583 179.222 176.600 0.066 0.000 0.985 65 E CA 0.890 57.331 56.400 0.070 0.000 0.801 65 E CB -0.044 29.713 29.700 0.095 0.000 0.750 65 E HN 0.374 nan 8.360 nan 0.000 0.452 66 K N 0.347 120.784 120.400 0.062 0.000 2.074 66 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 66 K C 2.023 178.640 176.600 0.029 0.000 1.048 66 K CA 1.059 57.374 56.287 0.047 0.000 0.926 66 K CB -0.043 32.484 32.500 0.046 0.000 0.713 66 K HN 0.129 nan 8.250 nan 0.000 0.444 67 I N 1.246 121.833 120.570 0.029 0.000 2.333 67 I HA -0.152 4.018 4.170 -0.000 0.000 0.246 67 I C 2.249 178.373 176.117 0.012 0.000 1.106 67 I CA 1.264 62.574 61.300 0.016 0.000 1.411 67 I CB -0.881 37.131 38.000 0.019 0.000 1.082 67 I HN 0.256 nan 8.210 nan 0.000 0.420 68 E N 0.632 120.844 120.200 0.021 0.000 2.085 68 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 68 E C 2.211 178.820 176.600 0.015 0.000 0.994 68 E CA 1.095 57.506 56.400 0.019 0.000 0.801 68 E CB -0.017 29.700 29.700 0.029 0.000 0.743 68 E HN 0.236 nan 8.360 nan 0.000 0.453 69 L N 0.818 122.053 121.223 0.019 0.000 2.017 69 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 69 L C 2.253 179.120 176.870 -0.005 0.000 1.073 69 L CA 1.357 56.202 54.840 0.009 0.000 0.745 69 L CB -0.639 41.427 42.059 0.012 0.000 0.894 69 L HN 0.201 nan 8.230 nan 0.000 0.432 70 L N -0.055 121.163 121.223 -0.008 0.000 1.989 70 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 70 L C 2.735 179.587 176.870 -0.030 0.000 1.071 70 L CA 2.078 56.903 54.840 -0.025 0.000 0.749 70 L CB -0.910 41.132 42.059 -0.029 0.000 0.890 70 L HN 0.383 nan 8.230 nan 0.000 0.431 71 R N -0.623 119.865 120.500 -0.020 0.000 2.080 71 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 71 R C 2.151 178.443 176.300 -0.013 0.000 1.137 71 R CA 1.642 57.731 56.100 -0.019 0.000 0.943 71 R CB -0.524 29.770 30.300 -0.009 0.000 0.846 71 R HN 0.549 nan 8.270 nan 0.000 0.431 72 A N 0.225 123.041 122.820 -0.007 0.000 1.883 72 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 72 A C 2.300 179.880 177.584 -0.006 0.000 1.186 72 A CA 1.800 53.835 52.037 -0.003 0.000 0.624 72 A CB -0.615 18.386 19.000 0.001 0.000 0.822 72 A HN 0.252 nan 8.150 nan 0.000 0.444 73 V N -0.086 119.822 119.914 -0.011 0.000 2.427 73 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 73 V C 2.543 178.631 176.094 -0.011 0.000 1.051 73 V CA 1.782 64.075 62.300 -0.011 0.000 1.048 73 V CB -0.740 31.073 31.823 -0.016 0.000 0.666 73 V HN 0.549 nan 8.190 nan 0.000 0.456 74 L N -0.363 120.845 121.223 -0.025 0.000 2.017 74 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 74 L C 2.581 179.450 176.870 -0.001 0.000 1.073 74 L CA 1.790 56.615 54.840 -0.026 0.000 0.745 74 L CB -0.560 41.461 42.059 -0.064 0.000 0.894 74 L HN 0.344 nan 8.230 nan 0.000 0.432 75 E N -0.180 120.018 120.200 -0.003 0.000 2.110 75 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 75 E C 2.261 178.866 176.600 0.008 0.000 0.988 75 E CA 1.144 57.547 56.400 0.004 0.000 0.804 75 E CB -0.135 29.567 29.700 0.002 0.000 0.745 75 E HN 0.510 nan 8.360 nan 0.000 0.458 76 A N 0.518 123.342 122.820 0.007 0.000 1.858 76 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 76 A C 2.199 179.790 177.584 0.013 0.000 1.190 76 A CA 2.101 54.144 52.037 0.010 0.000 0.617 76 A CB -0.149 18.856 19.000 0.009 0.000 0.827 76 A HN 0.275 nan 8.150 nan 0.000 0.443 77 V N -4.560 115.364 119.914 0.017 0.000 3.392 77 V HA 0.433 4.553 4.120 -0.000 0.000 0.294 77 V C 1.701 177.821 176.094 0.043 0.000 1.561 77 V CA 0.691 63.003 62.300 0.020 0.000 1.056 77 V CB -0.525 31.305 31.823 0.011 0.000 0.882 77 V HN 0.429 nan 8.190 nan 0.000 0.440 78 G N 0.918 109.755 108.800 0.062 0.000 2.503 78 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.221 78 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.221 78 G C 1.029 176.010 174.900 0.135 0.000 1.131 78 G CA 1.518 46.704 45.100 0.143 0.000 0.756 78 G HN 0.541 nan 8.290 nan 0.000 0.572 79 D N -0.087 120.349 120.400 0.061 0.000 2.347 79 D HA -0.005 4.635 4.640 -0.000 0.000 0.215 79 D C 2.364 178.661 176.300 -0.005 0.000 0.976 79 D CA 0.673 54.689 54.000 0.026 0.000 0.884 79 D CB 0.120 40.930 40.800 0.016 0.000 0.915 79 D HN 0.643 nan 8.370 nan 0.000 0.526 80 R N -0.800 119.697 120.500 -0.004 0.000 2.541 80 R HA 0.538 4.878 4.340 -0.000 0.000 0.332 80 R C -0.076 176.204 176.300 -0.034 0.000 0.951 80 R CA -0.281 55.804 56.100 -0.025 0.000 1.136 80 R CB 0.910 31.198 30.300 -0.019 0.000 1.449 80 R HN -0.065 nan 8.270 nan 0.000 0.531 81 A N 1.416 124.223 122.820 -0.021 0.000 2.572 81 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 81 A C -1.222 176.360 177.584 -0.004 0.000 1.072 81 A CA -1.043 50.978 52.037 -0.026 0.000 0.691 81 A CB 1.383 20.374 19.000 -0.016 0.000 1.291 81 A HN 0.104 nan 8.150 nan 0.000 0.404 82 R N 0.538 121.024 120.500 -0.023 0.000 2.389 82 R HA 0.433 4.773 4.340 -0.000 0.000 0.295 82 R C -0.759 175.636 176.300 0.159 0.000 1.075 82 R CA -0.397 55.735 56.100 0.053 0.000 1.005 82 R CB 0.444 30.725 30.300 -0.032 0.000 0.987 82 R HN 0.397 nan 8.270 nan 0.000 0.452 83 V N 5.415 125.541 119.914 0.354 0.000 2.334 83 V HA 0.290 4.410 4.120 -0.000 0.000 0.281 83 V C 0.150 176.250 176.094 0.009 0.000 1.016 83 V CA -0.769 61.579 62.300 0.079 0.000 0.832 83 V CB 1.368 33.180 31.823 -0.017 0.000 0.999 83 V HN 0.440 nan 8.190 nan 0.000 0.439 84 I N 4.171 124.727 120.570 -0.023 0.000 2.359 84 I HA 0.681 4.851 4.170 -0.000 0.000 0.294 84 I C 0.515 176.599 176.117 -0.054 0.000 0.987 84 I CA -0.855 60.418 61.300 -0.045 0.000 1.225 84 I CB 1.419 39.364 38.000 -0.091 0.000 1.366 84 I HN 0.646 nan 8.210 nan 0.000 0.466 85 A N 4.693 127.485 122.820 -0.046 0.000 2.304 85 A HA 0.741 5.061 4.320 -0.000 0.000 0.323 85 A C 0.454 178.023 177.584 -0.024 0.000 1.195 85 A CA -0.519 51.496 52.037 -0.036 0.000 0.826 85 A CB 0.791 19.770 19.000 -0.036 0.000 1.184 85 A HN 0.854 nan 8.150 nan 0.000 0.496 86 G N 0.488 109.281 108.800 -0.012 0.000 2.361 86 G HA2 0.508 4.468 3.960 -0.000 0.000 0.260 86 G HA3 0.508 4.468 3.960 -0.000 0.000 0.260 86 G C 0.508 175.416 174.900 0.013 0.000 1.261 86 G CA 0.437 45.546 45.100 0.016 0.000 0.897 86 G HN 1.557 nan 8.290 nan 0.000 0.499 87 A N 2.278 125.110 122.820 0.021 0.000 2.585 87 A HA 0.642 4.962 4.320 -0.000 0.000 0.266 87 A C 1.054 178.631 177.584 -0.012 0.000 1.178 87 A CA 0.446 52.476 52.037 -0.012 0.000 0.966 87 A CB 0.352 19.340 19.000 -0.020 0.000 1.170 87 A HN 1.085 nan 8.150 nan 0.000 0.558 88 G N 0.181 109.013 108.800 0.052 0.000 2.367 88 G HA2 0.528 4.488 3.960 -0.000 0.000 0.314 88 G HA3 0.528 4.488 3.960 -0.000 0.000 0.314 88 G C -0.054 174.876 174.900 0.050 0.000 1.130 88 G CA 0.437 45.586 45.100 0.081 0.000 0.864 88 G HN 0.571 nan 8.290 nan 0.000 0.486 89 T N -1.813 112.731 114.554 -0.018 0.000 2.696 89 T HA 0.377 4.727 4.350 -0.000 0.000 0.291 89 T C 0.614 175.098 174.700 -0.360 0.000 1.095 89 T CA -0.744 61.286 62.100 -0.116 0.000 1.026 89 T CB 0.960 69.838 68.868 0.017 0.000 1.390 89 T HN 0.771 nan 8.240 nan 0.000 0.513 90 Y N -0.324 119.558 120.300 -0.696 0.000 2.471 90 Y HA 0.457 5.007 4.550 -0.000 0.000 0.321 90 Y C 0.002 175.736 175.900 -0.277 0.000 1.195 90 Y CA -0.946 56.784 58.100 -0.616 0.000 1.272 90 Y CB 0.038 38.141 38.460 -0.594 0.000 1.097 90 Y HN 0.442 nan 8.280 nan 0.000 0.507 91 D N 0.898 121.391 120.400 0.155 0.000 2.476 91 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 91 D C 0.479 176.879 176.300 0.167 0.000 1.291 91 D CA -0.396 53.681 54.000 0.129 0.000 0.939 91 D CB 2.092 43.023 40.800 0.219 0.000 1.221 91 D HN 0.100 nan 8.370 nan 0.000 0.567 92 T N 1.995 116.643 114.554 0.157 0.000 2.652 92 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 92 T C 1.903 176.654 174.700 0.085 0.000 1.039 92 T CA 1.810 64.020 62.100 0.183 0.000 1.153 92 T CB -0.132 68.836 68.868 0.167 0.000 0.863 92 T HN 0.553 nan 8.240 nan 0.000 0.428 93 A N 0.999 123.868 122.820 0.083 0.000 1.917 93 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 93 A C 2.092 179.754 177.584 0.130 0.000 1.182 93 A CA 2.195 54.276 52.037 0.074 0.000 0.633 93 A CB -1.117 17.916 19.000 0.055 0.000 0.819 93 A HN 0.778 nan 8.150 nan 0.000 0.448 94 H N -0.526 118.569 119.070 0.041 0.000 2.293 94 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 94 H C 2.400 177.756 175.328 0.047 0.000 1.082 94 H CA 1.317 57.396 56.048 0.051 0.000 1.308 94 H CB 0.145 29.955 29.762 0.079 0.000 1.375 94 H HN 0.487 nan 8.280 nan 0.000 0.495 95 S N 0.583 116.289 115.700 0.009 0.000 2.374 95 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 95 S C 2.207 176.778 174.600 -0.049 0.000 1.037 95 S CA 1.493 59.649 58.200 -0.073 0.000 1.024 95 S CB -0.259 62.931 63.200 -0.016 0.000 0.861 95 S HN 0.353 nan 8.310 nan 0.000 0.456 96 I N 1.027 121.584 120.570 -0.021 0.000 2.127 96 I HA -0.231 3.939 4.170 -0.000 0.000 0.241 96 I C 2.763 178.886 176.117 0.011 0.000 1.075 96 I CA 1.302 62.591 61.300 -0.018 0.000 1.334 96 I CB -0.323 37.671 38.000 -0.011 0.000 1.040 96 I HN 0.188 nan 8.210 nan 0.000 0.405 97 R N 0.094 120.626 120.500 0.053 0.000 2.096 97 R HA -0.225 4.115 4.340 -0.000 0.000 0.240 97 R C 2.280 178.614 176.300 0.057 0.000 1.139 97 R CA 1.596 57.740 56.100 0.074 0.000 0.952 97 R CB -0.518 29.866 30.300 0.141 0.000 0.854 97 R HN 0.240 nan 8.270 nan 0.000 0.436 98 L N 0.386 121.632 121.223 0.038 0.000 2.072 98 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 98 L C 2.224 179.088 176.870 -0.010 0.000 1.079 98 L CA 1.770 56.612 54.840 0.004 0.000 0.752 98 L CB -0.701 41.307 42.059 -0.085 0.000 0.906 98 L HN 0.115 nan 8.230 nan 0.000 0.436 99 A N -0.430 122.377 122.820 -0.022 0.000 1.917 99 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 99 A C 2.339 179.917 177.584 -0.010 0.000 1.182 99 A CA 2.150 54.174 52.037 -0.021 0.000 0.633 99 A CB -0.532 18.448 19.000 -0.032 0.000 0.819 99 A HN 0.506 nan 8.150 nan 0.000 0.448 100 K N -0.554 119.845 120.400 -0.002 0.000 2.057 100 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 100 K C 2.354 178.957 176.600 0.005 0.000 1.050 100 K CA 1.062 57.351 56.287 0.003 0.000 0.935 100 K CB -0.314 32.192 32.500 0.009 0.000 0.715 100 K HN 0.455 nan 8.250 nan 0.000 0.439 101 A N 1.187 124.012 122.820 0.010 0.000 1.873 101 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 101 A C 2.457 180.040 177.584 -0.001 0.000 1.186 101 A CA 1.465 53.508 52.037 0.010 0.000 0.616 101 A CB -1.022 17.991 19.000 0.022 0.000 0.823 101 A HN 0.405 nan 8.150 nan 0.000 0.442 102 C N -0.858 118.438 119.300 -0.007 0.000 2.398 102 C HA -0.051 4.409 4.460 -0.000 0.000 0.276 102 C C 3.323 178.296 174.990 -0.028 0.000 1.222 102 C CA 0.970 59.976 59.018 -0.020 0.000 1.746 102 C CB -1.469 26.257 27.740 -0.022 0.000 2.039 102 C HN 0.704 nan 8.230 nan 0.000 0.470 103 A N 0.454 123.263 122.820 -0.018 0.000 1.908 103 A HA 0.014 4.333 4.320 -0.000 0.000 0.218 103 A C 2.355 179.931 177.584 -0.013 0.000 1.181 103 A CA 2.243 54.271 52.037 -0.014 0.000 0.627 103 A CB -0.905 18.093 19.000 -0.002 0.000 0.818 103 A HN 0.627 nan 8.150 nan 0.000 0.445 104 A N -0.966 121.849 122.820 -0.008 0.000 1.969 104 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 104 A C 1.899 179.475 177.584 -0.013 0.000 1.169 104 A CA 1.628 53.662 52.037 -0.005 0.000 0.635 104 A CB -0.343 18.657 19.000 0.001 0.000 0.810 104 A HN 0.388 nan 8.150 nan 0.000 0.445 105 E N -1.053 119.135 120.200 -0.021 0.000 2.268 105 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 105 E C 1.290 177.858 176.600 -0.053 0.000 0.995 105 E CA 0.898 57.279 56.400 -0.031 0.000 0.836 105 E CB -0.231 29.448 29.700 -0.035 0.000 0.763 105 E HN 0.830 nan 8.360 nan 0.000 0.491 106 G N -0.106 108.654 108.800 -0.066 0.000 2.141 106 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.164 106 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.164 106 G C 0.338 175.098 174.900 -0.234 0.000 1.009 106 G CA 0.092 45.129 45.100 -0.106 0.000 0.677 106 G HN 0.477 nan 8.290 nan 0.000 0.508 107 A N -0.532 122.179 122.820 -0.181 0.000 2.445 107 A HA 0.622 4.942 4.320 -0.000 0.000 0.242 107 A C 0.840 178.306 177.584 -0.196 0.000 1.075 107 A CA 0.974 52.876 52.037 -0.225 0.000 0.777 107 A CB 0.203 19.142 19.000 -0.103 0.000 1.013 107 A HN 0.636 nan 8.150 nan 0.000 0.493 108 H N 0.441 119.508 119.070 -0.005 0.000 2.562 108 H HA 0.376 4.932 4.556 -0.000 0.000 0.267 108 H C 1.056 176.396 175.328 0.020 0.000 0.959 108 H CA 0.556 56.608 56.048 0.006 0.000 1.204 108 H CB 0.589 30.347 29.762 -0.008 0.000 1.430 108 H HN 0.863 nan 8.280 nan 0.000 0.545 109 G N -0.315 108.536 108.800 0.086 0.000 2.506 109 G HA2 0.469 4.429 3.960 -0.000 0.000 0.292 109 G HA3 0.469 4.429 3.960 -0.000 0.000 0.292 109 G C -1.970 172.930 174.900 -0.001 0.000 1.425 109 G CA -0.893 44.237 45.100 0.050 0.000 0.788 109 G HN 0.010 nan 8.290 nan 0.000 0.490 110 L N -0.002 121.213 121.223 -0.015 0.000 2.362 110 L HA 0.659 4.999 4.340 -0.000 0.000 0.271 110 L C -0.895 175.954 176.870 -0.035 0.000 1.002 110 L CA -0.996 53.830 54.840 -0.024 0.000 0.818 110 L CB 2.132 44.180 42.059 -0.018 0.000 1.298 110 L HN 0.465 nan 8.230 nan 0.000 0.420 111 L N 3.595 124.801 121.223 -0.027 0.000 2.307 111 L HA 0.627 4.967 4.340 -0.000 0.000 0.284 111 L C -0.836 176.084 176.870 0.082 0.000 1.023 111 L CA -0.205 54.628 54.840 -0.012 0.000 0.810 111 L CB 1.718 43.734 42.059 -0.072 0.000 1.231 111 L HN 0.290 nan 8.230 nan 0.000 0.423 112 V N 6.199 126.204 119.914 0.151 0.000 2.398 112 V HA 0.314 4.434 4.120 -0.000 0.000 0.282 112 V C -0.038 176.290 176.094 0.390 0.000 1.014 112 V CA -0.751 61.698 62.300 0.249 0.000 0.838 112 V CB 1.436 33.417 31.823 0.263 0.000 1.018 112 V HN 0.591 nan 8.190 nan 0.000 0.432 113 V N 4.683 124.797 119.914 0.333 0.000 2.811 113 V HA 0.210 4.330 4.120 -0.000 0.000 0.302 113 V C 1.036 177.278 176.094 0.247 0.000 1.063 113 V CA 0.397 62.823 62.300 0.210 0.000 1.088 113 V CB 1.802 33.653 31.823 0.046 0.000 0.982 113 V HN 1.000 nan 8.190 nan 0.000 0.485 114 T N 8.974 123.674 114.554 0.243 0.000 2.849 114 T HA 0.055 4.405 4.350 -0.000 0.000 0.289 114 T C -2.431 172.211 174.700 -0.097 0.000 1.010 114 T CA -0.195 61.999 62.100 0.155 0.000 1.161 114 T CB 0.143 69.093 68.868 0.136 0.000 0.989 114 T HN 0.620 nan 8.240 nan 0.000 0.523 115 P HA 0.041 nan 4.420 nan 0.000 0.260 115 P C -0.627 176.508 177.300 -0.275 0.000 1.172 115 P CA 0.103 62.898 63.100 -0.508 0.000 0.760 115 P CB -0.015 31.325 31.700 -0.601 0.000 0.773 116 Y N 2.578 122.887 120.300 0.015 0.000 2.432 116 Y HA 0.421 4.971 4.550 -0.000 0.000 0.322 116 Y C 1.516 177.579 175.900 0.271 0.000 1.246 116 Y CA -1.179 56.962 58.100 0.068 0.000 1.268 116 Y CB 0.034 38.486 38.460 -0.013 0.000 1.276 116 Y HN 0.555 nan 8.280 nan 0.000 0.499 117 Y N 0.131 120.584 120.300 0.254 0.000 2.736 117 Y HA -0.448 4.102 4.550 -0.000 0.000 0.480 117 Y C 2.028 177.999 175.900 0.118 0.000 1.192 117 Y CA 3.322 61.551 58.100 0.215 0.000 2.762 117 Y CB -1.926 36.753 38.460 0.366 0.000 1.005 117 Y HN 0.782 nan 8.280 nan 0.000 0.560 118 S N 1.195 116.919 115.700 0.039 0.000 2.481 118 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 118 S C 0.838 175.350 174.600 -0.148 0.000 0.996 118 S CA 0.980 59.081 58.200 -0.164 0.000 0.942 118 S CB -0.339 62.814 63.200 -0.079 0.000 0.768 118 S HN 0.568 nan 8.310 nan 0.000 0.520 119 K N 1.440 121.788 120.400 -0.087 0.000 3.393 119 K HA -0.088 4.232 4.320 -0.000 0.000 0.272 119 K C -2.583 173.972 176.600 -0.075 0.000 1.004 119 K CA 0.486 56.730 56.287 -0.072 0.000 0.764 119 K CB -1.734 30.720 32.500 -0.077 0.000 1.373 119 K HN 0.520 nan 8.250 nan 0.000 0.458 120 P HA 0.137 nan 4.420 nan 0.000 0.272 120 P C -2.143 175.127 177.300 -0.049 0.000 1.230 120 P CA -1.012 62.039 63.100 -0.081 0.000 0.788 120 P CB 0.084 31.714 31.700 -0.117 0.000 0.949 121 P HA 0.020 nan 4.420 nan 0.000 0.270 121 P C 1.029 178.331 177.300 0.002 0.000 1.227 121 P CA -0.005 63.087 63.100 -0.012 0.000 0.788 121 P CB 0.590 32.284 31.700 -0.009 0.000 0.926 122 Q N 1.041 120.854 119.800 0.022 0.000 2.135 122 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 122 Q C 2.120 178.152 176.000 0.053 0.000 0.981 122 Q CA 1.750 57.581 55.803 0.048 0.000 0.856 122 Q CB -0.464 28.306 28.738 0.054 0.000 0.902 122 Q HN 0.605 nan 8.270 nan 0.000 0.425 123 R N -0.249 120.273 120.500 0.036 0.000 2.152 123 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 123 R C 2.117 178.436 176.300 0.032 0.000 1.117 123 R CA 1.416 57.538 56.100 0.038 0.000 0.981 123 R CB -0.778 29.538 30.300 0.027 0.000 0.870 123 R HN 0.170 nan 8.270 nan 0.000 0.451 124 G N 2.101 110.907 108.800 0.010 0.000 2.404 124 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 124 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 124 G C 1.585 176.478 174.900 -0.013 0.000 1.174 124 G CA 0.578 45.670 45.100 -0.013 0.000 0.780 124 G HN 0.172 nan 8.290 nan 0.000 0.537 125 L N -0.169 121.050 121.223 -0.005 0.000 2.046 125 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 125 L C 3.000 179.954 176.870 0.140 0.000 1.077 125 L CA 1.598 56.436 54.840 -0.003 0.000 0.747 125 L CB -0.464 41.666 42.059 0.119 0.000 0.896 125 L HN 0.335 nan 8.230 nan 0.000 0.432 126 Q N -0.080 119.822 119.800 0.170 0.000 2.020 126 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 126 Q C 2.329 178.412 176.000 0.139 0.000 0.982 126 Q CA 1.811 57.730 55.803 0.193 0.000 0.838 126 Q CB -0.100 28.716 28.738 0.131 0.000 0.899 126 Q HN 0.504 nan 8.270 nan 0.000 0.423 127 A N 0.095 122.966 122.820 0.085 0.000 1.917 127 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 127 A C 1.790 179.399 177.584 0.042 0.000 1.182 127 A CA 2.112 54.183 52.037 0.057 0.000 0.633 127 A CB -1.072 17.951 19.000 0.038 0.000 0.819 127 A HN 0.706 nan 8.150 nan 0.000 0.448 128 H N -1.868 117.149 119.070 -0.088 0.000 2.326 128 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 128 H C 1.627 176.860 175.328 -0.157 0.000 1.081 128 H CA 2.111 58.049 56.048 -0.184 0.000 1.334 128 H CB -0.334 29.213 29.762 -0.359 0.000 1.385 128 H HN 0.399 nan 8.280 nan 0.000 0.504 129 F N 0.393 120.315 119.950 -0.047 0.000 2.186 129 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 129 F C 2.700 178.388 175.800 -0.187 0.000 1.090 129 F CA 1.566 59.483 58.000 -0.139 0.000 1.307 129 F CB -0.861 38.127 39.000 -0.021 0.000 1.019 129 F HN 0.190 nan 8.300 nan 0.000 0.489 130 T N 0.011 114.609 114.554 0.073 0.000 2.652 130 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 130 T C 2.338 177.018 174.700 -0.034 0.000 1.039 130 T CA 1.526 63.640 62.100 0.023 0.000 1.153 130 T CB -0.806 68.119 68.868 0.095 0.000 0.863 130 T HN 0.278 nan 8.240 nan 0.000 0.428 131 A N 0.957 123.743 122.820 -0.058 0.000 1.917 131 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 131 A C 2.602 180.118 177.584 -0.114 0.000 1.182 131 A CA 1.785 53.776 52.037 -0.076 0.000 0.633 131 A CB -1.073 17.873 19.000 -0.089 0.000 0.819 131 A HN 0.381 nan 8.150 nan 0.000 0.448 132 V N -0.339 119.457 119.914 -0.196 0.000 2.379 132 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 132 V C 3.041 179.057 176.094 -0.131 0.000 1.044 132 V CA 1.706 63.903 62.300 -0.171 0.000 1.036 132 V CB -1.393 30.297 31.823 -0.222 0.000 0.664 132 V HN 0.624 nan 8.190 nan 0.000 0.453 133 A N 0.231 122.935 122.820 -0.192 0.000 1.892 133 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 133 A C 1.966 179.461 177.584 -0.148 0.000 1.188 133 A CA 2.355 54.194 52.037 -0.331 0.000 0.631 133 A CB -0.771 17.683 19.000 -0.911 0.000 0.822 133 A HN 0.529 nan 8.150 nan 0.000 0.447 134 D N -0.321 120.061 120.400 -0.030 0.000 2.263 134 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 134 D C 2.093 178.411 176.300 0.029 0.000 0.971 134 D CA 1.161 55.211 54.000 0.083 0.000 0.867 134 D CB -0.298 40.551 40.800 0.082 0.000 0.929 134 D HN 0.463 nan 8.370 nan 0.000 0.492 135 A N 0.031 122.844 122.820 -0.010 0.000 1.969 135 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 135 A C 1.466 179.051 177.584 0.001 0.000 1.169 135 A CA 1.730 53.762 52.037 -0.009 0.000 0.635 135 A CB -0.225 18.760 19.000 -0.026 0.000 0.810 135 A HN 0.378 nan 8.150 nan 0.000 0.445 136 T N -5.729 108.826 114.554 0.001 0.000 2.716 136 T HA 0.545 4.895 4.350 -0.000 0.000 0.286 136 T C -0.157 174.554 174.700 0.019 0.000 1.052 136 T CA -0.507 61.598 62.100 0.008 0.000 1.024 136 T CB 1.264 70.132 68.868 0.001 0.000 1.349 136 T HN -0.104 nan 8.240 nan 0.000 0.525 137 E N 0.157 120.371 120.200 0.024 0.000 2.463 137 E HA 0.332 4.682 4.350 -0.000 0.000 0.193 137 E C 0.307 176.925 176.600 0.031 0.000 1.041 137 E CA -0.170 56.249 56.400 0.031 0.000 0.879 137 E CB -0.124 29.597 29.700 0.035 0.000 0.997 137 E HN 0.523 nan 8.360 nan 0.000 0.478 138 L N 3.129 124.366 121.223 0.023 0.000 2.456 138 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 138 L C -1.889 174.985 176.870 0.007 0.000 1.189 138 L CA -1.387 53.472 54.840 0.032 0.000 0.846 138 L CB -0.023 42.050 42.059 0.023 0.000 1.111 138 L HN -0.162 nan 8.230 nan 0.000 0.475 139 P HA 0.135 nan 4.420 nan 0.000 0.271 139 P C -0.912 176.380 177.300 -0.013 0.000 1.218 139 P CA -0.265 62.822 63.100 -0.022 0.000 0.780 139 P CB 1.130 32.912 31.700 0.137 0.000 0.901 140 M N 2.981 122.546 119.600 -0.058 0.000 2.324 140 M HA 0.397 4.877 4.480 -0.000 0.000 0.288 140 M C -2.021 174.231 176.300 -0.080 0.000 1.097 140 M CA -0.839 54.423 55.300 -0.063 0.000 0.928 140 M CB 1.605 34.154 32.600 -0.084 0.000 1.648 140 M HN 0.106 nan 8.290 nan 0.000 0.460 141 L N 5.144 126.318 121.223 -0.082 0.000 2.309 141 L HA 0.532 4.872 4.340 -0.000 0.000 0.282 141 L C -0.700 176.103 176.870 -0.111 0.000 1.036 141 L CA -0.868 53.906 54.840 -0.109 0.000 0.806 141 L CB 1.643 43.616 42.059 -0.143 0.000 1.220 141 L HN 0.712 nan 8.230 nan 0.000 0.429 142 L N 3.030 124.136 121.223 -0.195 0.000 2.371 142 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 142 L C -0.780 176.049 176.870 -0.069 0.000 1.124 142 L CA -0.293 54.385 54.840 -0.269 0.000 0.816 142 L CB 0.452 42.197 42.059 -0.522 0.000 1.129 142 L HN 0.446 nan 8.230 nan 0.000 0.448 143 Y N 2.868 123.108 120.300 -0.100 0.000 2.388 143 Y HA 0.316 4.866 4.550 -0.000 0.000 0.328 143 Y C -0.856 175.048 175.900 0.007 0.000 0.963 143 Y CA -1.946 56.123 58.100 -0.050 0.000 1.240 143 Y CB 0.982 39.441 38.460 -0.001 0.000 1.118 143 Y HN 0.482 nan 8.280 nan 0.000 0.484 144 D N 6.605 127.084 120.400 0.132 0.000 2.359 144 D HA 0.292 4.932 4.640 -0.000 0.000 0.230 144 D C -0.918 175.396 176.300 0.023 0.000 1.118 144 D CA 0.106 54.127 54.000 0.035 0.000 0.844 144 D CB 0.378 41.197 40.800 0.032 0.000 1.059 144 D HN 0.687 nan 8.370 nan 0.000 0.493 145 I N 6.122 126.647 120.570 -0.076 0.000 2.787 145 I HA 0.239 4.409 4.170 -0.000 0.000 0.275 145 I C -2.090 174.011 176.117 -0.028 0.000 1.371 145 I CA -1.707 59.553 61.300 -0.067 0.000 0.949 145 I CB 1.804 39.659 38.000 -0.243 0.000 1.407 145 I HN 0.182 nan 8.210 nan 0.000 0.557 146 P HA 0.007 nan 4.420 nan 0.000 0.225 146 P C 1.506 178.825 177.300 0.032 0.000 1.156 146 P CA 1.041 64.161 63.100 0.032 0.000 0.787 146 P CB 0.207 31.936 31.700 0.048 0.000 0.802 147 G N 0.669 109.490 108.800 0.034 0.000 2.450 147 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 147 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 147 G C 1.809 176.723 174.900 0.023 0.000 1.130 147 G CA 0.483 45.603 45.100 0.033 0.000 0.760 147 G HN 0.284 nan 8.290 nan 0.000 0.557 148 R N -0.529 119.976 120.500 0.008 0.000 2.142 148 R HA 0.191 4.531 4.340 -0.000 0.000 0.204 148 R C 2.761 179.077 176.300 0.027 0.000 1.059 148 R CA 0.710 56.808 56.100 -0.004 0.000 1.055 148 R CB -0.076 30.198 30.300 -0.044 0.000 0.976 148 R HN 0.224 nan 8.270 nan 0.000 0.483 149 S N 0.167 115.889 115.700 0.037 0.000 2.436 149 S HA 0.079 4.549 4.470 -0.000 0.000 0.228 149 S C 1.096 175.758 174.600 0.103 0.000 1.014 149 S CA 0.747 59.011 58.200 0.106 0.000 0.950 149 S CB 0.535 63.775 63.200 0.067 0.000 0.784 149 S HN 0.504 nan 8.310 nan 0.000 0.504 150 A N -0.174 122.684 122.820 0.064 0.000 3.201 150 A HA -0.145 4.175 4.320 -0.000 0.000 0.260 150 A C 0.426 178.029 177.584 0.033 0.000 1.222 150 A CA 0.780 52.847 52.037 0.049 0.000 1.124 150 A CB -2.335 16.699 19.000 0.056 0.000 1.155 150 A HN 1.166 nan 8.150 nan 0.000 0.924 151 V N -3.712 116.223 119.914 0.035 0.000 2.888 151 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 151 V C -2.885 173.237 176.094 0.048 0.000 1.114 151 V CA -1.847 60.473 62.300 0.033 0.000 0.940 151 V CB 2.189 34.024 31.823 0.021 0.000 1.021 151 V HN 0.301 nan 8.190 nan 0.000 0.426 152 P HA 0.556 nan 4.420 nan 0.000 0.278 152 P C -0.529 176.825 177.300 0.090 0.000 1.258 152 P CA -0.632 62.510 63.100 0.071 0.000 0.811 152 P CB 1.007 32.749 31.700 0.070 0.000 1.063 153 I N 0.768 121.399 120.570 0.102 0.000 2.294 153 I HA 0.140 4.310 4.170 -0.000 0.000 0.295 153 I C 1.100 177.270 176.117 0.087 0.000 1.098 153 I CA -0.242 61.123 61.300 0.110 0.000 1.277 153 I CB -0.396 37.646 38.000 0.070 0.000 1.434 153 I HN 0.233 nan 8.210 nan 0.000 0.498 154 E N 7.505 127.756 120.200 0.084 0.000 2.467 154 E HA -0.067 4.283 4.350 -0.000 0.000 0.264 154 E C -1.428 175.218 176.600 0.077 0.000 1.020 154 E CA -1.023 55.422 56.400 0.075 0.000 0.945 154 E CB 0.492 30.231 29.700 0.065 0.000 0.942 154 E HN 0.368 nan 8.360 nan 0.000 0.449 155 P HA -0.189 nan 4.420 nan 0.000 0.216 155 P C 0.404 177.746 177.300 0.070 0.000 1.153 155 P CA 1.308 64.458 63.100 0.084 0.000 0.858 155 P CB 0.223 31.970 31.700 0.078 0.000 0.789 156 D N -1.829 118.608 120.400 0.060 0.000 2.178 156 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 156 D C 1.835 178.169 176.300 0.056 0.000 0.980 156 D CA 1.286 55.318 54.000 0.053 0.000 0.842 156 D CB -0.835 39.992 40.800 0.047 0.000 0.948 156 D HN 0.148 nan 8.370 nan 0.000 0.472 157 T N 0.365 114.957 114.554 0.064 0.000 2.737 157 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 157 T C 2.163 176.896 174.700 0.055 0.000 1.038 157 T CA 0.496 62.640 62.100 0.073 0.000 1.144 157 T CB -0.192 68.734 68.868 0.098 0.000 0.866 157 T HN 0.152 nan 8.240 nan 0.000 0.434 158 I N 0.713 121.307 120.570 0.041 0.000 2.208 158 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 158 I C 2.829 178.964 176.117 0.030 0.000 1.097 158 I CA 1.409 62.716 61.300 0.012 0.000 1.363 158 I CB -0.318 37.707 38.000 0.042 0.000 1.051 158 I HN 0.136 nan 8.210 nan 0.000 0.413 159 R N 0.399 120.929 120.500 0.049 0.000 2.115 159 R HA -0.064 4.276 4.340 -0.000 0.000 0.226 159 R C 2.452 178.778 176.300 0.044 0.000 1.100 159 R CA 1.225 57.355 56.100 0.050 0.000 0.980 159 R CB -0.295 30.035 30.300 0.051 0.000 0.875 159 R HN 0.360 nan 8.270 nan 0.000 0.445 160 A N 0.869 123.716 122.820 0.046 0.000 1.902 160 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 160 A C 2.014 179.631 177.584 0.055 0.000 1.181 160 A CA 1.129 53.196 52.037 0.050 0.000 0.623 160 A CB -0.349 18.685 19.000 0.057 0.000 0.818 160 A HN 0.196 nan 8.150 nan 0.000 0.443 161 L N -0.932 120.319 121.223 0.047 0.000 2.418 161 L HA -0.001 4.339 4.340 -0.000 0.000 0.218 161 L C 2.815 179.710 176.870 0.042 0.000 1.125 161 L CA 0.541 55.408 54.840 0.045 0.000 0.835 161 L CB -0.258 41.795 42.059 -0.010 0.000 0.953 161 L HN 0.408 nan 8.230 nan 0.000 0.454 162 A N 0.001 122.840 122.820 0.031 0.000 2.015 162 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 162 A C 2.465 180.072 177.584 0.037 0.000 1.163 162 A CA 1.695 53.750 52.037 0.030 0.000 0.646 162 A CB -0.476 18.547 19.000 0.039 0.000 0.806 162 A HN 0.488 nan 8.150 nan 0.000 0.448 163 S N -1.096 114.629 115.700 0.043 0.000 2.522 163 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 163 S C 0.869 175.482 174.600 0.021 0.000 0.986 163 S CA -0.005 58.210 58.200 0.025 0.000 0.929 163 S CB -0.575 62.634 63.200 0.016 0.000 0.769 163 S HN 0.610 nan 8.310 nan 0.000 0.529 164 H N 3.425 122.479 119.070 -0.026 0.000 2.899 164 H HA 0.224 4.780 4.556 -0.000 0.000 0.303 164 H C -1.892 173.398 175.328 -0.063 0.000 1.042 164 H CA -1.493 54.533 56.048 -0.036 0.000 1.479 164 H CB 1.316 31.060 29.762 -0.030 0.000 1.493 164 H HN 0.075 nan 8.280 nan 0.000 0.534 165 P HA -0.144 nan 4.420 nan 0.000 0.216 165 P C 0.847 178.163 177.300 0.027 0.000 1.150 165 P CA 1.189 64.272 63.100 -0.029 0.000 0.843 165 P CB 0.509 32.148 31.700 -0.100 0.000 0.787 166 N N -0.936 117.939 118.700 0.291 0.000 2.416 166 N HA 0.024 4.764 4.740 -0.000 0.000 0.177 166 N C 0.534 175.991 175.510 -0.089 0.000 1.036 166 N CA 0.419 53.490 53.050 0.035 0.000 0.901 166 N CB -0.374 38.128 38.487 0.025 0.000 0.976 166 N HN 0.210 nan 8.380 nan 0.000 0.444 167 I N 1.729 122.266 120.570 -0.054 0.000 2.308 167 I HA 0.027 4.197 4.170 -0.000 0.000 0.293 167 I C 1.196 177.260 176.117 -0.089 0.000 1.078 167 I CA -0.303 60.933 61.300 -0.107 0.000 1.292 167 I CB 0.883 38.815 38.000 -0.113 0.000 1.423 167 I HN -0.113 nan 8.210 nan 0.000 0.493 168 V N 2.627 122.482 119.914 -0.098 0.000 3.635 168 V HA 0.664 4.784 4.120 -0.000 0.000 0.266 168 V C 0.657 176.761 176.094 0.016 0.000 1.316 168 V CA 0.591 62.852 62.300 -0.064 0.000 1.060 168 V CB 0.175 31.928 31.823 -0.116 0.000 0.820 168 V HN 0.802 nan 8.190 nan 0.000 0.447 169 G N -0.648 108.138 108.800 -0.023 0.000 2.427 169 G HA2 0.565 4.525 3.960 -0.000 0.000 0.306 169 G HA3 0.565 4.525 3.960 -0.000 0.000 0.306 169 G C -1.681 173.109 174.900 -0.185 0.000 1.280 169 G CA 0.199 45.270 45.100 -0.049 0.000 0.837 169 G HN 0.367 nan 8.290 nan 0.000 0.482 173 A N 4.165 127.099 122.820 0.190 0.000 2.911 173 A HA 0.255 4.575 4.320 -0.000 0.000 0.304 173 A C 1.007 178.710 177.584 0.198 0.000 1.144 173 A CA -0.361 51.808 52.037 0.221 0.000 0.988 173 A CB 0.130 19.286 19.000 0.261 0.000 1.141 173 A HN 0.333 nan 8.150 nan 0.000 0.552 174 K N -0.494 120.051 120.400 0.242 0.000 2.373 174 K HA 0.440 4.760 4.320 -0.000 0.000 0.200 174 K C 0.891 177.624 176.600 0.222 0.000 1.054 174 K CA 0.848 57.259 56.287 0.207 0.000 1.065 174 K CB 0.181 32.799 32.500 0.196 0.000 0.886 174 K HN 0.926 nan 8.250 nan 0.000 0.546 175 A N 2.118 125.126 122.820 0.313 0.000 2.861 175 A HA -0.166 4.154 4.320 -0.000 0.000 0.261 175 A C -0.289 177.326 177.584 0.052 0.000 1.351 175 A CA 1.464 53.598 52.037 0.162 0.000 0.904 175 A CB -2.308 16.731 19.000 0.066 0.000 1.076 175 A HN 0.682 nan 8.150 nan 0.000 0.729 176 D N 0.195 120.705 120.400 0.183 0.000 2.608 176 D HA 0.371 5.011 4.640 -0.000 0.000 0.224 176 D C 0.999 177.279 176.300 -0.034 0.000 1.123 176 D CA -0.111 53.948 54.000 0.099 0.000 1.030 176 D CB -0.258 40.657 40.800 0.191 0.000 1.093 176 D HN 0.528 nan 8.370 nan 0.000 0.497 177 L N 0.529 121.516 121.223 -0.393 0.000 1.976 177 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 177 L C 2.142 178.747 176.870 -0.442 0.000 1.071 177 L CA 1.425 55.784 54.840 -0.802 0.000 0.746 177 L CB -0.604 40.883 42.059 -0.954 0.000 0.890 177 L HN 0.349 nan 8.230 nan 0.000 0.432 178 H N -1.857 117.115 119.070 -0.163 0.000 2.389 178 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 178 H C 2.555 177.859 175.328 -0.041 0.000 1.081 178 H CA 1.339 57.334 56.048 -0.089 0.000 1.345 178 H CB 0.031 29.754 29.762 -0.066 0.000 1.393 178 H HN 0.225 nan 8.280 nan 0.000 0.520 179 S N -0.109 115.645 115.700 0.091 0.000 2.383 179 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 179 S C 2.470 177.109 174.600 0.065 0.000 1.026 179 S CA 1.032 59.282 58.200 0.083 0.000 0.981 179 S CB -0.642 62.618 63.200 0.099 0.000 0.818 179 S HN 0.579 nan 8.310 nan 0.000 0.472 180 G N 0.813 109.668 108.800 0.090 0.000 2.418 180 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.217 180 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.217 180 G C 1.687 176.455 174.900 -0.218 0.000 1.158 180 G CA 0.908 45.980 45.100 -0.047 0.000 0.771 180 G HN 0.682 nan 8.290 nan 0.000 0.545 181 A N 0.120 122.907 122.820 -0.055 0.000 1.940 181 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 181 A C 2.309 179.873 177.584 -0.033 0.000 1.176 181 A CA 2.308 54.322 52.037 -0.038 0.000 0.631 181 A CB -0.411 18.601 19.000 0.019 0.000 0.814 181 A HN 0.426 nan 8.150 nan 0.000 0.446 182 Q N -0.075 119.720 119.800 -0.008 0.000 2.049 182 Q HA -0.013 4.327 4.340 -0.000 0.000 0.198 182 Q C 1.783 177.782 176.000 -0.001 0.000 0.971 182 Q CA 1.617 57.424 55.803 0.006 0.000 0.833 182 Q CB -0.417 28.336 28.738 0.025 0.000 0.896 182 Q HN 0.677 nan 8.270 nan 0.000 0.434 183 I N -0.235 120.329 120.570 -0.009 0.000 2.208 183 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 183 I C 2.309 178.431 176.117 0.008 0.000 1.097 183 I CA 1.291 62.604 61.300 0.021 0.000 1.363 183 I CB -0.280 37.772 38.000 0.088 0.000 1.051 183 I HN 0.338 nan 8.210 nan 0.000 0.413 184 M N 0.019 119.567 119.600 -0.088 0.000 2.117 184 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 184 M C 2.510 178.815 176.300 0.008 0.000 1.065 184 M CA 2.105 57.382 55.300 -0.038 0.000 1.114 184 M CB -0.434 32.103 32.600 -0.105 0.000 1.361 184 M HN 0.337 nan 8.290 nan 0.000 0.408 185 A N -0.065 122.756 122.820 0.001 0.000 1.929 185 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 185 A C 1.599 179.196 177.584 0.022 0.000 1.176 185 A CA 1.740 53.786 52.037 0.015 0.000 0.628 185 A CB -0.536 18.471 19.000 0.013 0.000 0.816 185 A HN 0.379 nan 8.150 nan 0.000 0.444 186 D N -1.047 119.367 120.400 0.024 0.000 2.277 186 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 186 D C 1.820 178.141 176.300 0.035 0.000 0.962 186 D CA 1.840 55.857 54.000 0.029 0.000 0.865 186 D CB 0.048 40.867 40.800 0.032 0.000 0.939 186 D HN 0.639 nan 8.370 nan 0.000 0.510 187 T N -5.297 109.283 114.554 0.044 0.000 3.009 187 T HA 0.328 4.678 4.350 -0.000 0.000 0.267 187 T C 1.683 176.415 174.700 0.054 0.000 0.942 187 T CA 0.641 62.772 62.100 0.051 0.000 0.883 187 T CB 0.701 69.609 68.868 0.067 0.000 1.192 187 T HN 0.085 nan 8.240 nan 0.000 0.524 188 G N 2.057 110.890 108.800 0.056 0.000 2.175 188 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.265 188 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.265 188 G C 0.086 175.035 174.900 0.082 0.000 0.979 188 G CA 0.519 45.655 45.100 0.061 0.000 0.663 188 G HN 0.700 nan 8.290 nan 0.000 0.533 189 L N 0.546 121.833 121.223 0.106 0.000 2.485 189 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 189 L C 1.214 178.192 176.870 0.180 0.000 1.207 189 L CA 0.230 55.150 54.840 0.134 0.000 0.855 189 L CB 0.670 42.828 42.059 0.165 0.000 1.114 189 L HN 0.357 nan 8.230 nan 0.000 0.485 190 A N 3.816 126.719 122.820 0.139 0.000 2.320 190 A HA 0.458 4.778 4.320 -0.000 0.000 0.287 190 A C -1.013 176.635 177.584 0.107 0.000 1.181 190 A CA -0.294 51.804 52.037 0.101 0.000 0.831 190 A CB 0.091 19.127 19.000 0.060 0.000 1.102 190 A HN 0.476 nan 8.150 nan 0.000 0.513 191 Y N 0.905 121.089 120.300 -0.193 0.000 2.334 191 Y HA 0.453 5.003 4.550 -0.000 0.000 0.328 191 Y C -0.507 175.115 175.900 -0.464 0.000 1.130 191 Y CA -0.201 57.730 58.100 -0.280 0.000 1.163 191 Y CB 1.104 39.343 38.460 -0.368 0.000 1.207 191 Y HN 0.599 nan 8.280 nan 0.000 0.471 192 Y N 0.622 120.773 120.300 -0.248 0.000 2.341 192 Y HA 0.254 4.804 4.550 -0.000 0.000 0.338 192 Y C 0.374 176.060 175.900 -0.356 0.000 0.965 192 Y CA -0.877 57.099 58.100 -0.206 0.000 1.108 192 Y CB 1.881 40.237 38.460 -0.173 0.000 1.180 192 Y HN 0.505 nan 8.280 nan 0.000 0.458 193 S N 2.059 117.680 115.700 -0.130 0.000 2.546 193 S HA 0.100 4.570 4.470 -0.000 0.000 0.290 193 S C 1.052 175.620 174.600 -0.052 0.000 1.262 193 S CA 0.388 58.472 58.200 -0.193 0.000 1.083 193 S CB -0.123 63.122 63.200 0.076 0.000 0.859 193 S HN 1.002 nan 8.310 nan 0.000 0.495 194 G N 3.139 111.894 108.800 -0.075 0.000 3.337 194 G HA2 0.196 4.156 3.960 -0.000 0.000 0.246 194 G HA3 0.196 4.156 3.960 -0.000 0.000 0.246 194 G C -0.290 174.651 174.900 0.068 0.000 1.131 194 G CA -0.249 44.846 45.100 -0.009 0.000 0.773 194 G HN 0.680 nan 8.290 nan 0.000 0.544 195 D N -0.177 120.276 120.400 0.089 0.000 2.602 195 D HA 0.177 4.817 4.640 -0.000 0.000 0.245 195 D C 0.182 176.497 176.300 0.025 0.000 1.325 195 D CA -0.538 53.519 54.000 0.094 0.000 0.952 195 D CB 1.519 42.417 40.800 0.163 0.000 1.317 195 D HN -0.148 nan 8.370 nan 0.000 0.577 196 D N 2.427 122.813 120.400 -0.024 0.000 2.178 196 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 196 D C 1.714 177.953 176.300 -0.102 0.000 0.980 196 D CA 0.911 54.850 54.000 -0.102 0.000 0.842 196 D CB 0.305 41.067 40.800 -0.065 0.000 0.948 196 D HN 0.555 nan 8.370 nan 0.000 0.472 197 A N 0.572 123.367 122.820 -0.042 0.000 1.978 197 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 197 A C 2.056 179.607 177.584 -0.054 0.000 1.170 197 A CA 0.898 52.912 52.037 -0.038 0.000 0.636 197 A CB -0.391 18.601 19.000 -0.013 0.000 0.810 197 A HN 0.245 nan 8.150 nan 0.000 0.448 198 L N -0.315 120.892 121.223 -0.026 0.000 2.818 198 L HA 0.126 4.466 4.340 -0.000 0.000 0.243 198 L C 1.222 178.098 176.870 0.010 0.000 1.185 198 L CA -0.408 54.418 54.840 -0.023 0.000 0.988 198 L CB -0.220 41.844 42.059 0.009 0.000 1.292 198 L HN 0.212 nan 8.230 nan 0.000 0.519 199 N N 0.974 119.565 118.700 -0.182 0.000 2.043 199 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 199 N C 1.757 177.155 175.510 -0.187 0.000 1.037 199 N CA 1.378 54.134 53.050 -0.491 0.000 0.851 199 N CB -0.079 37.627 38.487 -1.300 0.000 1.027 199 N HN 0.241 nan 8.380 nan 0.000 0.422 200 L N 1.579 122.719 121.223 -0.139 0.000 2.072 200 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 200 L C -1.029 175.799 176.870 -0.070 0.000 1.079 200 L CA 1.622 56.427 54.840 -0.058 0.000 0.752 200 L CB -1.453 40.604 42.059 -0.004 0.000 0.906 200 L HN 0.030 nan 8.230 nan 0.000 0.436 201 P HA -0.175 nan 4.420 nan 0.000 0.216 201 P C 1.126 178.297 177.300 -0.215 0.000 1.150 201 P CA 1.798 64.788 63.100 -0.184 0.000 0.837 201 P CB -0.222 31.307 31.700 -0.285 0.000 0.786 202 W N -0.701 120.547 121.300 -0.087 0.000 2.358 202 W HA -0.087 4.573 4.660 -0.000 0.000 0.303 202 W C 2.159 178.621 176.519 -0.096 0.000 1.208 202 W CA 0.398 57.707 57.345 -0.059 0.000 1.274 202 W CB -0.819 28.643 29.460 0.003 0.000 1.138 202 W HN -0.136 nan 8.180 nan 0.000 0.515 203 L N -0.021 121.230 121.223 0.046 0.000 2.083 203 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 203 L C 2.313 179.057 176.870 -0.210 0.000 1.083 203 L CA 1.323 55.970 54.840 -0.322 0.000 0.752 203 L CB -0.735 40.661 42.059 -1.105 0.000 0.899 203 L HN -0.014 nan 8.230 nan 0.000 0.433 204 R N -0.699 119.768 120.500 -0.055 0.000 2.237 204 R HA -0.048 4.292 4.340 -0.000 0.000 0.219 204 R C 1.751 178.118 176.300 0.112 0.000 1.080 204 R CA 0.766 56.968 56.100 0.169 0.000 0.995 204 R CB -0.070 30.302 30.300 0.121 0.000 0.875 204 R HN 0.319 nan 8.270 nan 0.000 0.462 205 M N -1.262 118.377 119.600 0.065 0.000 2.441 205 M HA 0.215 4.695 4.480 -0.000 0.000 0.244 205 M C 0.934 177.292 176.300 0.096 0.000 1.122 205 M CA 0.585 55.920 55.300 0.058 0.000 1.041 205 M CB 1.019 33.618 32.600 -0.001 0.000 1.438 205 M HN 0.401 nan 8.290 nan 0.000 0.484 206 G N 0.446 109.314 108.800 0.113 0.000 2.175 206 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.182 206 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.182 206 G C 0.318 175.250 174.900 0.055 0.000 1.003 206 G CA -0.058 45.092 45.100 0.084 0.000 0.666 206 G HN 0.690 nan 8.290 nan 0.000 0.506 207 A N 0.065 122.936 122.820 0.085 0.000 2.507 207 A HA 0.588 4.908 4.320 -0.000 0.000 0.235 207 A C 1.567 179.068 177.584 -0.137 0.000 1.070 207 A CA 1.641 53.678 52.037 0.001 0.000 0.768 207 A CB 0.273 19.323 19.000 0.084 0.000 1.011 207 A HN 0.671 nan 8.150 nan 0.000 0.502 208 T N 0.612 114.968 114.554 -0.331 0.000 3.014 208 T HA 0.408 4.758 4.350 -0.000 0.000 0.263 208 T C 0.997 175.428 174.700 -0.447 0.000 1.078 208 T CA 1.379 63.234 62.100 -0.407 0.000 1.135 208 T CB -0.119 68.402 68.868 -0.578 0.000 0.895 208 T HN 1.500 nan 8.240 nan 0.000 0.480 209 G N 0.201 108.697 108.800 -0.506 0.000 2.335 209 G HA2 0.440 4.400 3.960 -0.000 0.000 0.291 209 G HA3 0.440 4.400 3.960 -0.000 0.000 0.291 209 G C -2.145 172.782 174.900 0.044 0.000 1.261 209 G CA -0.958 43.898 45.100 -0.407 0.000 0.871 209 G HN 0.045 nan 8.290 nan 0.000 0.491 210 F N 0.141 120.163 119.950 0.120 0.000 2.520 210 F HA 0.691 5.218 4.527 -0.000 0.000 0.322 210 F C 0.313 176.171 175.800 0.096 0.000 1.103 210 F CA -1.874 56.182 58.000 0.093 0.000 0.926 210 F CB 1.875 40.892 39.000 0.029 0.000 1.154 210 F HN 0.236 nan 8.300 nan 0.000 0.453 211 I N 2.358 123.051 120.570 0.206 0.000 2.347 211 I HA 0.229 4.399 4.170 -0.000 0.000 0.283 211 I C 0.015 176.134 176.117 0.003 0.000 1.058 211 I CA -0.209 61.091 61.300 -0.000 0.000 1.202 211 I CB 0.885 38.777 38.000 -0.180 0.000 1.386 211 I HN 0.529 nan 8.210 nan 0.000 0.475 212 S N 4.195 119.911 115.700 0.027 0.000 2.509 212 S HA 0.473 4.943 4.470 -0.000 0.000 0.297 212 S C 0.736 175.343 174.600 0.011 0.000 1.118 212 S CA -0.620 57.599 58.200 0.033 0.000 1.074 212 S CB 1.896 65.150 63.200 0.090 0.000 1.038 212 S HN 0.329 nan 8.310 nan 0.000 0.498 213 V N 5.451 125.395 119.914 0.050 0.000 2.492 213 V HA 0.011 4.131 4.120 -0.000 0.000 0.241 213 V C 2.074 178.277 176.094 0.181 0.000 1.041 213 V CA 1.481 63.862 62.300 0.136 0.000 1.057 213 V CB -0.661 31.226 31.823 0.106 0.000 0.711 213 V HN 0.942 nan 8.190 nan 0.000 0.468 214 I N -0.041 120.586 120.570 0.094 0.000 2.916 214 I HA 0.018 4.188 4.170 -0.000 0.000 0.267 214 I C 2.235 178.403 176.117 0.086 0.000 1.263 214 I CA 1.379 62.731 61.300 0.087 0.000 1.471 214 I CB -0.595 37.431 38.000 0.043 0.000 1.089 214 I HN 0.122 nan 8.210 nan 0.000 0.468 215 A N 1.186 124.039 122.820 0.056 0.000 2.076 215 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 215 A C 1.907 179.495 177.584 0.005 0.000 1.160 215 A CA 1.842 53.891 52.037 0.021 0.000 0.653 215 A CB -1.297 17.698 19.000 -0.009 0.000 0.801 215 A HN 0.642 nan 8.150 nan 0.000 0.455 216 H N -0.558 118.533 119.070 0.035 0.000 2.394 216 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 216 H C 1.621 176.991 175.328 0.070 0.000 1.113 216 H CA 2.104 58.181 56.048 0.047 0.000 1.277 216 H CB -0.064 29.713 29.762 0.026 0.000 1.370 216 H HN 0.464 nan 8.280 nan 0.000 0.506 217 L N -2.164 119.163 121.223 0.174 0.000 2.537 217 L HA 0.334 4.674 4.340 -0.000 0.000 0.224 217 L C 1.329 178.254 176.870 0.091 0.000 1.065 217 L CA 0.522 55.437 54.840 0.124 0.000 0.860 217 L CB 0.575 42.688 42.059 0.091 0.000 1.086 217 L HN 0.135 nan 8.230 nan 0.000 0.482 218 A N -0.496 122.368 122.820 0.073 0.000 2.568 218 A HA 0.610 4.930 4.320 -0.000 0.000 0.287 218 A C 1.624 179.235 177.584 0.046 0.000 0.967 218 A CA 0.436 52.506 52.037 0.055 0.000 1.004 218 A CB 0.032 19.062 19.000 0.051 0.000 1.233 218 A HN 0.122 nan 8.150 nan 0.000 0.513 219 A N 0.157 122.994 122.820 0.029 0.000 1.927 219 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 219 A C 2.255 179.844 177.584 0.007 0.000 1.185 219 A CA 2.491 54.532 52.037 0.008 0.000 0.639 219 A CB -1.031 17.943 19.000 -0.043 0.000 0.820 219 A HN 1.037 nan 8.150 nan 0.000 0.451 220 G N -1.173 107.626 108.800 -0.001 0.000 2.459 220 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 220 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 220 G C 1.608 176.522 174.900 0.023 0.000 1.183 220 G CA 1.030 46.130 45.100 0.000 0.000 0.776 220 G HN 0.645 nan 8.290 nan 0.000 0.552 221 Q N -0.236 119.586 119.800 0.036 0.000 2.096 221 Q HA 0.005 4.345 4.340 -0.000 0.000 0.204 221 Q C 2.719 178.766 176.000 0.079 0.000 0.982 221 Q CA 1.013 56.847 55.803 0.051 0.000 0.850 221 Q CB -0.270 28.497 28.738 0.049 0.000 0.901 221 Q HN 0.452 nan 8.270 nan 0.000 0.422 222 L N 0.157 121.440 121.223 0.100 0.000 2.093 222 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 222 L C 2.551 179.501 176.870 0.133 0.000 1.085 222 L CA 0.806 55.756 54.840 0.183 0.000 0.755 222 L CB -0.391 41.819 42.059 0.251 0.000 0.904 222 L HN 0.146 nan 8.230 nan 0.000 0.435 223 R N 1.073 121.607 120.500 0.057 0.000 2.096 223 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 223 R C 1.983 178.295 176.300 0.021 0.000 1.139 223 R CA 1.834 57.939 56.100 0.008 0.000 0.952 223 R CB -0.436 29.859 30.300 -0.009 0.000 0.854 223 R HN 0.372 nan 8.270 nan 0.000 0.436 224 E N -0.136 120.088 120.200 0.041 0.000 2.106 224 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 224 E C 2.008 178.652 176.600 0.073 0.000 0.984 224 E CA 1.209 57.636 56.400 0.046 0.000 0.806 224 E CB -0.213 29.512 29.700 0.043 0.000 0.750 224 E HN 0.327 nan 8.360 nan 0.000 0.458 225 L N 0.747 122.034 121.223 0.107 0.000 1.989 225 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 225 L C 2.211 179.178 176.870 0.161 0.000 1.071 225 L CA 1.249 56.183 54.840 0.156 0.000 0.749 225 L CB -0.127 42.060 42.059 0.213 0.000 0.890 225 L HN 0.202 nan 8.230 nan 0.000 0.431 226 L N -0.946 120.326 121.223 0.083 0.000 2.042 226 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 226 L C 2.659 179.559 176.870 0.050 0.000 1.076 226 L CA 1.494 56.321 54.840 -0.022 0.000 0.749 226 L CB -0.501 41.428 42.059 -0.217 0.000 0.893 226 L HN 0.241 nan 8.230 nan 0.000 0.432 227 S N -0.460 115.262 115.700 0.037 0.000 2.356 227 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 227 S C 2.128 176.765 174.600 0.062 0.000 1.032 227 S CA 1.284 59.506 58.200 0.036 0.000 1.005 227 S CB -0.273 62.938 63.200 0.019 0.000 0.867 227 S HN 0.518 nan 8.310 nan 0.000 0.449 228 A N 0.730 123.601 122.820 0.085 0.000 1.873 228 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 228 A C 1.893 179.530 177.584 0.089 0.000 1.186 228 A CA 1.321 53.404 52.037 0.075 0.000 0.616 228 A CB -0.962 18.089 19.000 0.084 0.000 0.823 228 A HN 0.480 nan 8.150 nan 0.000 0.442 229 F N 1.086 121.048 119.950 0.020 0.000 2.065 229 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 229 F C 2.426 178.229 175.800 0.005 0.000 1.112 229 F CA 1.980 59.993 58.000 0.023 0.000 1.212 229 F CB -0.686 38.340 39.000 0.044 0.000 0.975 229 F HN 0.231 nan 8.300 nan 0.000 0.476 230 G N -1.189 107.740 108.800 0.214 0.000 2.442 230 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 230 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 230 G C 1.528 176.424 174.900 -0.007 0.000 1.141 230 G CA 1.072 46.236 45.100 0.106 0.000 0.763 230 G HN 0.509 nan 8.290 nan 0.000 0.554 231 S N -0.501 115.189 115.700 -0.017 0.000 2.631 231 S HA 0.385 4.855 4.470 -0.000 0.000 0.217 231 S C 1.779 176.333 174.600 -0.077 0.000 0.958 231 S CA 0.860 59.037 58.200 -0.038 0.000 0.920 231 S CB -0.056 63.133 63.200 -0.019 0.000 0.776 231 S HN 1.538 nan 8.310 nan 0.000 0.517 232 G N 1.443 110.155 108.800 -0.147 0.000 2.162 232 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 232 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 232 G C -0.092 174.723 174.900 -0.142 0.000 0.976 232 G CA 0.157 45.143 45.100 -0.191 0.000 0.655 232 G HN 0.612 nan 8.290 nan 0.000 0.533 233 D N 1.225 121.569 120.400 -0.093 0.000 2.608 233 D HA 0.311 4.951 4.640 -0.000 0.000 0.224 233 D C 2.003 178.281 176.300 -0.035 0.000 1.123 233 D CA -0.681 53.289 54.000 -0.049 0.000 1.030 233 D CB -0.424 40.367 40.800 -0.015 0.000 1.093 233 D HN 0.210 nan 8.370 nan 0.000 0.497 234 I N 1.284 121.815 120.570 -0.066 0.000 2.315 234 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 234 I C 2.310 178.449 176.117 0.037 0.000 1.117 234 I CA 0.561 61.847 61.300 -0.023 0.000 1.404 234 I CB -1.462 36.504 38.000 -0.056 0.000 1.071 234 I HN 0.284 nan 8.210 nan 0.000 0.419 235 A N 0.967 123.797 122.820 0.016 0.000 1.917 235 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 235 A C 2.492 180.098 177.584 0.037 0.000 1.182 235 A CA 2.658 54.709 52.037 0.024 0.000 0.633 235 A CB -1.133 17.873 19.000 0.011 0.000 0.819 235 A HN 0.413 nan 8.150 nan 0.000 0.448 236 T N -0.202 114.375 114.554 0.037 0.000 2.812 236 T HA 0.072 4.422 4.350 -0.000 0.000 0.264 236 T C 2.252 176.994 174.700 0.070 0.000 1.042 236 T CA 1.423 63.550 62.100 0.046 0.000 1.140 236 T CB -0.429 68.461 68.868 0.038 0.000 0.870 236 T HN 0.612 nan 8.240 nan 0.000 0.445 237 A N 1.871 124.752 122.820 0.103 0.000 1.908 237 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 237 A C 2.353 180.010 177.584 0.123 0.000 1.181 237 A CA 1.555 53.682 52.037 0.152 0.000 0.627 237 A CB -0.500 18.658 19.000 0.264 0.000 0.818 237 A HN 0.416 nan 8.150 nan 0.000 0.445 238 R N -0.681 119.881 120.500 0.102 0.000 2.096 238 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 238 R C 2.381 178.712 176.300 0.052 0.000 1.127 238 R CA 1.602 57.746 56.100 0.074 0.000 0.968 238 R CB -0.265 30.071 30.300 0.060 0.000 0.861 238 R HN 0.639 nan 8.270 nan 0.000 0.440 239 K N 1.026 121.455 120.400 0.049 0.000 2.097 239 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 239 K C 1.938 178.562 176.600 0.039 0.000 1.050 239 K CA 1.134 57.443 56.287 0.037 0.000 0.938 239 K CB 0.045 32.564 32.500 0.033 0.000 0.718 239 K HN 0.084 nan 8.250 nan 0.000 0.442 240 I N 1.202 121.802 120.570 0.050 0.000 2.233 240 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 240 I C 2.200 178.344 176.117 0.045 0.000 1.093 240 I CA 0.920 62.250 61.300 0.051 0.000 1.380 240 I CB -0.465 37.575 38.000 0.067 0.000 1.067 240 I HN 0.251 nan 8.210 nan 0.000 0.413 241 N N 1.607 120.336 118.700 0.049 0.000 2.060 241 N HA -0.231 4.509 4.740 -0.000 0.000 0.195 241 N C 1.735 177.254 175.510 0.015 0.000 1.028 241 N CA 1.858 54.924 53.050 0.027 0.000 0.861 241 N CB -0.246 38.258 38.487 0.028 0.000 1.029 241 N HN 0.292 nan 8.380 nan 0.000 0.428 242 I N -0.111 120.471 120.570 0.020 0.000 2.252 242 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 242 I C 2.266 178.391 176.117 0.014 0.000 1.102 242 I CA 1.034 62.343 61.300 0.014 0.000 1.385 242 I CB -0.364 37.646 38.000 0.016 0.000 1.064 242 I HN 0.198 nan 8.210 nan 0.000 0.414 243 A N 0.496 123.328 122.820 0.020 0.000 1.940 243 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 243 A C 2.284 179.879 177.584 0.018 0.000 1.176 243 A CA 2.197 54.245 52.037 0.019 0.000 0.631 243 A CB -0.968 18.046 19.000 0.024 0.000 0.814 243 A HN 0.404 nan 8.150 nan 0.000 0.446 244 V N -3.582 116.343 119.914 0.018 0.000 3.608 244 V HA 0.383 4.503 4.120 -0.000 0.000 0.269 244 V C 2.209 178.307 176.094 0.008 0.000 1.245 244 V CA 0.885 63.194 62.300 0.016 0.000 1.138 244 V CB -0.984 30.851 31.823 0.020 0.000 0.841 244 V HN 0.507 nan 8.190 nan 0.000 0.451 245 A N 1.450 124.272 122.820 0.004 0.000 1.971 245 A HA -0.141 4.179 4.320 -0.000 0.000 0.222 245 A C 0.666 178.252 177.584 0.002 0.000 1.182 245 A CA 2.505 54.541 52.037 -0.001 0.000 0.649 245 A CB -2.009 16.990 19.000 -0.001 0.000 0.818 245 A HN 0.632 nan 8.150 nan 0.000 0.458 246 P HA -0.067 nan 4.420 nan 0.000 0.219 246 P C 0.561 177.865 177.300 0.008 0.000 1.146 246 P CA 0.686 63.791 63.100 0.007 0.000 0.808 246 P CB -0.103 31.602 31.700 0.009 0.000 0.779 250 A N 1.662 124.486 122.820 0.006 0.000 1.969 250 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 250 A C 2.040 179.628 177.584 0.006 0.000 1.169 250 A CA 1.147 53.187 52.037 0.006 0.000 0.635 250 A CB -0.369 18.634 19.000 0.006 0.000 0.810 250 A HN 0.134 nan 8.150 nan 0.000 0.445 251 M N 0.010 119.615 119.600 0.009 0.000 2.086 251 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 251 M C 2.334 178.641 176.300 0.011 0.000 1.067 251 M CA 1.753 57.060 55.300 0.011 0.000 1.116 251 M CB -1.320 31.289 32.600 0.016 0.000 1.348 251 M HN 0.440 nan 8.290 nan 0.000 0.407 252 S N 0.209 115.915 115.700 0.011 0.000 2.383 252 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 252 S C 1.910 176.515 174.600 0.008 0.000 1.030 252 S CA 1.155 59.361 58.200 0.011 0.000 1.002 252 S CB -0.312 62.894 63.200 0.009 0.000 0.829 252 S HN 0.461 nan 8.310 nan 0.000 0.467 253 R N 0.344 120.848 120.500 0.006 0.000 2.075 253 R HA 0.153 4.493 4.340 -0.000 0.000 0.226 253 R C 2.008 178.310 176.300 0.003 0.000 1.114 253 R CA 0.927 57.030 56.100 0.005 0.000 0.972 253 R CB -0.264 30.038 30.300 0.003 0.000 0.869 253 R HN 0.364 nan 8.270 nan 0.000 0.437 254 L N -0.846 120.379 121.223 0.003 0.000 2.425 254 L HA 0.262 4.602 4.340 -0.000 0.000 0.215 254 L C 0.869 177.739 176.870 0.000 0.000 1.065 254 L CA 0.269 55.108 54.840 -0.000 0.000 0.842 254 L CB -0.077 41.979 42.059 -0.004 0.000 1.033 254 L HN 0.337 nan 8.230 nan 0.000 0.474 255 G N -0.404 108.399 108.800 0.005 0.000 2.758 255 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 255 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 255 G C 0.601 175.503 174.900 0.003 0.000 1.389 255 G CA -0.383 44.722 45.100 0.007 0.000 0.845 255 G HN 0.270 nan 8.290 nan 0.000 0.572 256 G N -0.973 107.833 108.800 0.009 0.000 2.403 256 G HA2 0.147 4.107 3.960 -0.000 0.000 0.216 256 G HA3 0.147 4.107 3.960 -0.000 0.000 0.216 256 G C 1.908 176.790 174.900 -0.029 0.000 1.154 256 G CA 2.140 47.244 45.100 0.006 0.000 0.784 256 G HN 1.334 nan 8.290 nan 0.000 0.538 257 V N 0.991 120.891 119.914 -0.024 0.000 2.261 257 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 257 V C 3.143 179.205 176.094 -0.052 0.000 1.047 257 V CA 2.388 64.663 62.300 -0.042 0.000 1.015 257 V CB -1.001 30.814 31.823 -0.013 0.000 0.642 257 V HN 0.360 nan 8.190 nan 0.000 0.446 258 T N 0.470 115.006 114.554 -0.030 0.000 2.708 258 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 258 T C 1.918 176.594 174.700 -0.040 0.000 1.037 258 T CA 2.032 64.116 62.100 -0.027 0.000 1.146 258 T CB -0.359 68.500 68.868 -0.014 0.000 0.865 258 T HN 0.392 nan 8.240 nan 0.000 0.435 259 L N 0.747 121.947 121.223 -0.039 0.000 2.017 259 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 259 L C 2.480 179.307 176.870 -0.072 0.000 1.073 259 L CA 1.575 56.392 54.840 -0.039 0.000 0.745 259 L CB -0.392 41.656 42.059 -0.018 0.000 0.894 259 L HN 0.149 nan 8.230 nan 0.000 0.432 260 S N -0.275 115.345 115.700 -0.134 0.000 2.368 260 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 260 S C 1.869 176.328 174.600 -0.235 0.000 1.029 260 S CA 1.341 59.379 58.200 -0.270 0.000 0.988 260 S CB -0.193 62.639 63.200 -0.613 0.000 0.838 260 S HN 0.429 nan 8.310 nan 0.000 0.462 261 K N 1.372 121.665 120.400 -0.178 0.000 2.103 261 K HA 0.117 4.437 4.320 -0.000 0.000 0.204 261 K C 2.391 178.943 176.600 -0.080 0.000 1.052 261 K CA 1.017 57.226 56.287 -0.130 0.000 0.945 261 K CB -0.254 32.189 32.500 -0.096 0.000 0.722 261 K HN 0.321 nan 8.250 nan 0.000 0.443 262 A N 1.312 124.095 122.820 -0.061 0.000 1.897 262 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 262 A C 2.408 179.971 177.584 -0.034 0.000 1.181 262 A CA 1.711 53.725 52.037 -0.038 0.000 0.620 262 A CB -0.987 17.997 19.000 -0.027 0.000 0.821 262 A HN 0.389 nan 8.150 nan 0.000 0.443 263 G N -0.263 108.514 108.800 -0.038 0.000 2.408 263 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 263 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 263 G C 1.560 176.450 174.900 -0.017 0.000 1.150 263 G CA 0.956 46.044 45.100 -0.020 0.000 0.776 263 G HN 0.408 nan 8.290 nan 0.000 0.542 264 L N -0.338 120.864 121.223 -0.035 0.000 2.056 264 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 264 L C 2.926 179.770 176.870 -0.043 0.000 1.078 264 L CA 1.177 55.997 54.840 -0.033 0.000 0.749 264 L CB -0.370 41.660 42.059 -0.048 0.000 0.901 264 L HN 0.193 nan 8.230 nan 0.000 0.433 265 R N 0.658 121.132 120.500 -0.043 0.000 2.094 265 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 265 R C 2.347 178.630 176.300 -0.027 0.000 1.137 265 R CA 1.711 57.789 56.100 -0.035 0.000 0.943 265 R CB -0.432 29.851 30.300 -0.029 0.000 0.850 265 R HN 0.263 nan 8.270 nan 0.000 0.433 266 L N 0.455 121.666 121.223 -0.020 0.000 2.197 266 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 266 L C 2.248 179.112 176.870 -0.011 0.000 1.095 266 L CA 1.493 56.326 54.840 -0.012 0.000 0.764 266 L CB -0.259 41.796 42.059 -0.006 0.000 0.897 266 L HN 0.410 nan 8.230 nan 0.000 0.436 267 Q N -0.867 118.923 119.800 -0.016 0.000 2.360 267 Q HA 0.108 4.448 4.340 -0.000 0.000 0.202 267 Q C 1.183 177.161 176.000 -0.038 0.000 0.915 267 Q CA 0.524 56.317 55.803 -0.015 0.000 0.943 267 Q CB 0.694 29.430 28.738 -0.004 0.000 1.064 267 Q HN 0.580 nan 8.270 nan 0.000 0.511 268 G N 1.391 110.165 108.800 -0.044 0.000 2.131 268 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.201 268 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.201 268 G C -0.046 174.809 174.900 -0.076 0.000 1.000 268 G CA -0.388 44.682 45.100 -0.050 0.000 0.680 268 G HN 0.279 nan 8.290 nan 0.000 0.514 269 I N 1.241 121.757 120.570 -0.089 0.000 2.495 269 I HA 0.264 4.434 4.170 -0.000 0.000 0.277 269 I C -0.771 175.304 176.117 -0.070 0.000 1.045 269 I CA -0.806 60.433 61.300 -0.103 0.000 1.135 269 I CB 1.461 39.357 38.000 -0.173 0.000 1.241 269 I HN -0.002 nan 8.210 nan 0.000 0.469 270 D N 5.973 126.342 120.400 -0.052 0.000 2.317 270 D HA 0.174 4.814 4.640 -0.000 0.000 0.252 270 D C 0.650 176.924 176.300 -0.042 0.000 1.174 270 D CA 0.043 54.019 54.000 -0.040 0.000 0.866 270 D CB 2.064 42.849 40.800 -0.026 0.000 1.127 270 D HN 0.431 nan 8.370 nan 0.000 0.467 271 V N 1.417 121.301 119.914 -0.050 0.000 3.176 271 V HA 0.482 4.602 4.120 -0.000 0.000 0.332 271 V C 0.946 177.008 176.094 -0.053 0.000 1.414 271 V CA 0.349 62.608 62.300 -0.068 0.000 1.133 271 V CB -0.189 31.573 31.823 -0.102 0.000 1.088 271 V HN 0.738 nan 8.190 nan 0.000 0.473 272 G N 1.172 109.965 108.800 -0.011 0.000 2.645 272 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.246 272 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.246 272 G C -0.734 174.188 174.900 0.036 0.000 1.322 272 G CA 0.375 45.494 45.100 0.033 0.000 0.898 272 G HN 0.572 nan 8.290 nan 0.000 0.573 273 D N 0.929 121.382 120.400 0.088 0.000 2.392 273 D HA 0.656 5.296 4.640 -0.000 0.000 0.246 273 D C -2.171 174.226 176.300 0.163 0.000 1.013 273 D CA -0.982 53.066 54.000 0.079 0.000 0.993 273 D CB 1.073 41.907 40.800 0.056 0.000 1.219 273 D HN 0.257 nan 8.370 nan 0.000 0.538 274 P HA 0.215 nan 4.420 nan 0.000 0.272 274 P C -0.312 177.069 177.300 0.135 0.000 1.230 274 P CA -0.209 62.989 63.100 0.163 0.000 0.788 274 P CB 0.724 32.468 31.700 0.072 0.000 0.949 275 R N 1.044 121.616 120.500 0.119 0.000 2.490 275 R HA 0.340 4.680 4.340 -0.000 0.000 0.278 275 R C 0.113 176.399 176.300 -0.025 0.000 1.069 275 R CA -0.842 55.229 56.100 -0.048 0.000 1.080 275 R CB 0.142 30.326 30.300 -0.194 0.000 1.030 275 R HN 0.457 nan 8.270 nan 0.000 0.491 276 L N 4.378 125.575 121.223 -0.044 0.000 2.514 276 L HA 0.012 4.352 4.340 -0.000 0.000 0.280 276 L C -0.861 175.985 176.870 -0.040 0.000 1.223 276 L CA -0.853 53.966 54.840 -0.035 0.000 0.864 276 L CB 0.428 42.464 42.059 -0.037 0.000 1.118 276 L HN 0.541 nan 8.230 nan 0.000 0.494 277 P HA -0.033 nan 4.420 nan 0.000 0.245 277 P C -0.122 177.167 177.300 -0.019 0.000 1.212 277 P CA 0.366 63.449 63.100 -0.028 0.000 0.774 277 P CB 0.319 31.998 31.700 -0.034 0.000 0.999 278 Q N 0.904 120.696 119.800 -0.013 0.000 2.354 278 Q HA 0.330 4.670 4.340 -0.000 0.000 0.244 278 Q C 0.320 176.322 176.000 0.003 0.000 0.969 278 Q CA -0.206 55.596 55.803 -0.002 0.000 0.885 278 Q CB 1.825 30.570 28.738 0.012 0.000 1.241 278 Q HN 0.035 nan 8.270 nan 0.000 0.461 279 V N -2.500 117.416 119.914 0.003 0.000 2.876 279 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 279 V C -0.391 175.706 176.094 0.004 0.000 1.085 279 V CA -1.267 61.035 62.300 0.003 0.000 0.945 279 V CB 1.585 33.407 31.823 -0.002 0.000 1.017 279 V HN 0.846 nan 8.190 nan 0.000 0.428 280 A N 2.535 125.358 122.820 0.005 0.000 2.366 280 A HA 0.813 5.133 4.320 -0.000 0.000 0.249 280 A C 0.835 178.418 177.584 -0.002 0.000 1.084 280 A CA 0.111 52.150 52.037 0.003 0.000 0.794 280 A CB 0.267 19.270 19.000 0.005 0.000 1.034 280 A HN 2.380 nan 8.150 nan 0.000 0.491 281 A N 1.396 124.212 122.820 -0.006 0.000 2.511 281 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 281 A C 1.065 178.647 177.584 -0.004 0.000 1.069 281 A CA 0.443 52.477 52.037 -0.006 0.000 0.763 281 A CB -0.651 18.343 19.000 -0.009 0.000 1.001 281 A HN 1.620 nan 8.150 nan 0.000 0.498 282 T N 0.911 115.463 114.554 -0.003 0.000 2.748 282 T HA 0.294 4.644 4.350 -0.000 0.000 0.304 282 T C -1.771 172.928 174.700 -0.003 0.000 1.041 282 T CA -0.778 61.320 62.100 -0.002 0.000 1.033 282 T CB 0.209 69.076 68.868 -0.002 0.000 0.995 282 T HN 0.359 nan 8.240 nan 0.000 0.536 283 P HA -0.131 nan 4.420 nan 0.000 0.215 283 P C 1.737 179.036 177.300 -0.002 0.000 1.153 283 P CA 1.086 64.185 63.100 -0.002 0.000 0.853 283 P CB -0.000 31.699 31.700 -0.002 0.000 0.788 284 E N 0.304 120.503 120.200 -0.001 0.000 2.153 284 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 284 E C 1.925 178.525 176.600 -0.001 0.000 0.988 284 E CA 1.242 57.642 56.400 -0.001 0.000 0.811 284 E CB -1.141 28.559 29.700 -0.000 0.000 0.746 284 E HN 0.403 nan 8.360 nan 0.000 0.466 285 Q N 0.476 120.276 119.800 -0.001 0.000 2.119 285 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 285 Q C 2.479 178.478 176.000 -0.003 0.000 0.972 285 Q CA 1.137 56.939 55.803 -0.002 0.000 0.847 285 Q CB -0.181 28.555 28.738 -0.003 0.000 0.903 285 Q HN 0.324 nan 8.270 nan 0.000 0.433 286 I N 1.024 121.592 120.570 -0.003 0.000 2.127 286 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 286 I C 1.639 177.754 176.117 -0.002 0.000 1.075 286 I CA 1.185 62.483 61.300 -0.004 0.000 1.334 286 I CB -0.323 37.675 38.000 -0.004 0.000 1.040 286 I HN 0.164 nan 8.210 nan 0.000 0.405 287 D N 1.096 121.495 120.400 -0.001 0.000 2.104 287 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 287 D C 2.238 178.538 176.300 0.001 0.000 0.994 287 D CA 1.723 55.723 54.000 0.000 0.000 0.830 287 D CB -0.286 40.514 40.800 0.000 0.000 0.959 287 D HN 0.382 nan 8.370 nan 0.000 0.452 288 A N 0.621 123.441 122.820 0.001 0.000 1.933 288 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 288 A C 2.135 179.721 177.584 0.002 0.000 1.175 288 A CA 1.030 53.068 52.037 0.002 0.000 0.628 288 A CB -0.659 18.342 19.000 0.002 0.000 0.814 288 A HN 0.250 nan 8.150 nan 0.000 0.444 289 L N -0.101 121.123 121.223 0.001 0.000 2.017 289 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 289 L C 2.632 179.504 176.870 0.004 0.000 1.073 289 L CA 2.224 57.065 54.840 0.002 0.000 0.745 289 L CB -1.025 41.033 42.059 -0.001 0.000 0.894 289 L HN 0.338 nan 8.230 nan 0.000 0.432 290 A N -0.198 122.624 122.820 0.003 0.000 1.892 290 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 290 A C 2.479 180.066 177.584 0.006 0.000 1.188 290 A CA 2.289 54.329 52.037 0.004 0.000 0.631 290 A CB -1.333 17.669 19.000 0.003 0.000 0.822 290 A HN 0.625 nan 8.150 nan 0.000 0.447 291 A N -0.416 122.407 122.820 0.005 0.000 1.933 291 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 291 A C 1.796 179.384 177.584 0.007 0.000 1.175 291 A CA 1.934 53.974 52.037 0.006 0.000 0.628 291 A CB -0.557 18.446 19.000 0.005 0.000 0.814 291 A HN 0.474 nan 8.150 nan 0.000 0.444 292 D N -0.591 119.813 120.400 0.007 0.000 2.144 292 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 292 D C 2.024 178.331 176.300 0.012 0.000 0.978 292 D CA 1.260 55.266 54.000 0.009 0.000 0.833 292 D CB -0.288 40.517 40.800 0.008 0.000 0.961 292 D HN 0.491 nan 8.370 nan 0.000 0.470 293 M N -0.116 119.492 119.600 0.013 0.000 2.099 293 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 293 M C 2.310 178.620 176.300 0.017 0.000 1.067 293 M CA 1.134 56.444 55.300 0.017 0.000 1.124 293 M CB -0.033 32.577 32.600 0.017 0.000 1.353 293 M HN -0.132 nan 8.290 nan 0.000 0.410 294 R N 0.159 120.667 120.500 0.013 0.000 2.094 294 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 294 R C 2.267 178.575 176.300 0.013 0.000 1.137 294 R CA 1.904 58.011 56.100 0.013 0.000 0.943 294 R CB -0.571 29.735 30.300 0.010 0.000 0.850 294 R HN 0.413 nan 8.270 nan 0.000 0.433 295 A N 0.438 123.265 122.820 0.012 0.000 1.978 295 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 295 A C 2.058 179.651 177.584 0.014 0.000 1.170 295 A CA 1.721 53.765 52.037 0.012 0.000 0.636 295 A CB -0.411 18.595 19.000 0.010 0.000 0.810 295 A HN 0.455 nan 8.150 nan 0.000 0.448 296 A N -1.256 121.574 122.820 0.016 0.000 2.251 296 A HA 0.405 4.725 4.320 -0.000 0.000 0.209 296 A C 1.092 178.689 177.584 0.022 0.000 1.187 296 A CA 0.901 52.950 52.037 0.019 0.000 0.823 296 A CB -0.659 18.353 19.000 0.021 0.000 0.846 296 A HN 1.024 nan 8.150 nan 0.000 0.486 297 S N -1.886 113.826 115.700 0.020 0.000 3.641 297 S HA -0.189 4.281 4.470 -0.000 0.000 0.346 297 S C 0.714 175.330 174.600 0.026 0.000 1.074 297 S CA 0.923 59.135 58.200 0.021 0.000 1.026 297 S CB -2.570 60.642 63.200 0.020 0.000 0.908 297 S HN 1.693 nan 8.310 nan 0.000 0.479 298 V N -3.099 116.831 119.914 0.028 0.000 3.380 298 V HA 0.763 4.883 4.120 -0.000 0.000 0.307 298 V C -0.062 176.051 176.094 0.033 0.000 1.434 298 V CA -0.097 62.224 62.300 0.035 0.000 1.075 298 V CB 0.896 32.744 31.823 0.042 0.000 0.954 298 V HN 0.412 nan 8.190 nan 0.000 0.444 299 L N 0.992 122.230 121.223 0.025 0.000 2.543 299 L HA 0.630 4.970 4.340 -0.000 0.000 0.265 299 L C 0.030 176.910 176.870 0.016 0.000 0.945 299 L CA -0.546 54.306 54.840 0.020 0.000 0.869 299 L CB 2.280 44.349 42.059 0.016 0.000 1.294 299 L HN 0.185 nan 8.230 nan 0.000 0.405 300 R N 0.000 120.509 120.500 0.015 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 300 R CA 0.000 56.107 56.100 0.012 0.000 0.921 300 R CB 0.000 30.307 30.300 0.012 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535