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 3m4d_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYNSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 D N 0.638 121.039 120.400 0.002 0.000 2.172 2 D HA -0.182 4.458 4.640 0.001 0.000 0.196 2 D C 2.085 178.388 176.300 0.004 0.000 0.999 2 D CA 2.093 56.095 54.000 0.003 0.000 0.856 2 D CB -0.048 40.753 40.800 0.001 0.000 0.934 2 D HN 0.580 nan 8.370 nan 0.000 0.453 3 S N 0.710 116.412 115.700 0.003 0.000 2.374 3 S HA -0.197 4.274 4.470 0.001 0.000 0.227 3 S C 1.405 176.008 174.600 0.006 0.000 1.037 3 S CA 1.562 59.765 58.200 0.004 0.000 1.024 3 S CB -0.139 63.063 63.200 0.004 0.000 0.861 3 S HN 0.149 nan 8.310 nan 0.000 0.456 4 D N 1.056 121.460 120.400 0.007 0.000 2.310 4 D HA -0.009 4.632 4.640 0.001 0.000 0.212 4 D C 1.322 177.626 176.300 0.008 0.000 0.965 4 D CA 1.167 55.172 54.000 0.008 0.000 0.879 4 D CB -0.173 40.633 40.800 0.010 0.000 0.921 4 D HN 0.751 nan 8.370 nan 0.000 0.510 5 I N -2.379 118.195 120.570 0.007 0.000 3.654 5 I HA 0.242 4.412 4.170 0.001 0.000 0.337 5 I C -0.771 175.349 176.117 0.006 0.000 1.568 5 I CA -0.571 60.733 61.300 0.007 0.000 1.115 5 I CB -0.417 37.588 38.000 0.008 0.000 1.300 5 I HN -0.308 nan 8.210 nan 0.000 0.471 6 N N 1.312 120.016 118.700 0.006 0.000 2.708 6 N HA -0.178 4.562 4.740 0.001 0.000 0.249 6 N C -0.549 174.964 175.510 0.005 0.000 1.097 6 N CA 0.916 53.969 53.050 0.005 0.000 0.710 6 N CB -1.345 37.145 38.487 0.005 0.000 1.032 6 N HN 0.599 nan 8.380 nan 0.000 0.551 7 I N 0.185 120.758 120.570 0.005 0.000 2.441 7 I HA 0.153 4.323 4.170 0.001 0.000 0.295 7 I C 0.709 176.828 176.117 0.003 0.000 0.994 7 I CA -1.002 60.301 61.300 0.004 0.000 1.144 7 I CB 1.673 39.676 38.000 0.005 0.000 1.314 7 I HN 0.037 nan 8.210 nan 0.000 0.445 8 K N 4.669 125.071 120.400 0.003 0.000 2.491 8 K HA 0.031 4.351 4.320 0.001 0.000 0.279 8 K C -0.278 176.323 176.600 0.000 0.000 1.026 8 K CA 0.027 56.315 56.287 0.002 0.000 1.070 8 K CB 0.379 32.880 32.500 0.002 0.000 0.887 8 K HN 0.608 nan 8.250 nan 0.000 0.481 9 T N 3.479 118.033 114.554 -0.001 0.000 2.891 9 T HA 0.074 4.425 4.350 0.001 0.000 0.296 9 T C 1.185 175.882 174.700 -0.004 0.000 1.025 9 T CA 1.122 63.220 62.100 -0.003 0.000 1.149 9 T CB 0.331 69.197 68.868 -0.003 0.000 1.007 9 T HN 0.896 nan 8.240 nan 0.000 0.528 10 G N 3.036 111.831 108.800 -0.007 0.000 2.205 10 G HA2 -0.344 3.616 3.960 0.001 0.000 0.261 10 G HA3 -0.344 3.616 3.960 0.001 0.000 0.261 10 G C 1.200 176.095 174.900 -0.008 0.000 0.980 10 G CA 0.577 45.671 45.100 -0.010 0.000 0.632 10 G HN 0.742 nan 8.290 nan 0.000 0.533 11 T N 0.963 115.515 114.554 -0.004 0.000 2.737 11 T HA -0.111 4.239 4.350 0.001 0.000 0.269 11 T C 2.514 177.213 174.700 -0.001 0.000 1.040 11 T CA 2.896 64.995 62.100 -0.001 0.000 1.142 11 T CB -0.404 68.465 68.868 0.002 0.000 0.861 11 T HN 1.171 nan 8.240 nan 0.000 0.456 12 T N -0.851 113.701 114.554 -0.003 0.000 3.086 12 T HA 0.134 4.484 4.350 0.001 0.000 0.250 12 T C 0.201 174.890 174.700 -0.019 0.000 1.074 12 T CA -0.445 61.653 62.100 -0.003 0.000 0.988 12 T CB 0.018 68.888 68.868 0.003 0.000 0.988 12 T HN 0.095 nan 8.240 nan 0.000 0.530 13 D N 1.537 121.921 120.400 -0.027 0.000 2.339 13 D HA 0.358 4.999 4.640 0.001 0.000 0.245 13 D C 0.291 176.551 176.300 -0.067 0.000 1.115 13 D CA -0.242 53.730 54.000 -0.047 0.000 0.917 13 D CB 1.253 42.031 40.800 -0.038 0.000 1.192 13 D HN 0.343 nan 8.370 nan 0.000 0.428 14 I N -0.226 120.276 120.570 -0.113 0.000 2.577 14 I HA 0.372 4.543 4.170 0.001 0.000 0.300 14 I C 1.529 177.597 176.117 -0.080 0.000 0.990 14 I CA -0.053 61.155 61.300 -0.154 0.000 1.283 14 I CB 1.500 39.305 38.000 -0.325 0.000 1.411 14 I HN 0.645 nan 8.210 nan 0.000 0.515 15 G N 2.707 111.478 108.800 -0.049 0.000 2.253 15 G HA2 -0.231 3.730 3.960 0.001 0.000 0.209 15 G HA3 -0.231 3.730 3.960 0.001 0.000 0.209 15 G C 0.252 175.155 174.900 0.005 0.000 0.997 15 G CA 0.007 45.101 45.100 -0.010 0.000 0.640 15 G HN 0.787 nan 8.290 nan 0.000 0.496 16 S N 0.461 116.162 115.700 0.001 0.000 2.572 16 S HA 0.421 4.891 4.470 0.001 0.000 0.279 16 S C 0.845 175.455 174.600 0.016 0.000 1.341 16 S CA 0.751 58.956 58.200 0.008 0.000 1.043 16 S CB 1.201 64.403 63.200 0.005 0.000 0.887 16 S HN 1.253 nan 8.310 nan 0.000 0.516 17 N N 0.685 119.395 118.700 0.017 0.000 2.725 17 N HA -0.163 4.578 4.740 0.001 0.000 0.251 17 N C -1.158 174.368 175.510 0.027 0.000 1.031 17 N CA 1.195 54.257 53.050 0.020 0.000 0.720 17 N CB -1.182 37.316 38.487 0.019 0.000 0.930 17 N HN 0.835 nan 8.380 nan 0.000 0.543 18 T N 0.468 115.040 114.554 0.030 0.000 2.916 18 T HA 0.243 4.593 4.350 0.001 0.000 0.298 18 T C -0.339 174.386 174.700 0.042 0.000 1.031 18 T CA -0.349 61.775 62.100 0.041 0.000 0.993 18 T CB 1.811 70.709 68.868 0.049 0.000 1.045 18 T HN -0.006 nan 8.240 nan 0.000 0.454 19 T N 2.910 117.491 114.554 0.045 0.000 2.729 19 T HA 0.389 4.739 4.350 0.001 0.000 0.296 19 T C 0.255 174.991 174.700 0.060 0.000 0.928 19 T CA -0.338 61.788 62.100 0.043 0.000 1.045 19 T CB 0.285 69.174 68.868 0.035 0.000 0.902 19 T HN 0.324 nan 8.240 nan 0.000 0.500 20 V N 5.668 125.618 119.914 0.060 0.000 2.465 20 V HA 0.322 4.443 4.120 0.001 0.000 0.279 20 V C 0.310 176.449 176.094 0.074 0.000 1.045 20 V CA -0.745 61.603 62.300 0.080 0.000 0.938 20 V CB 1.148 33.011 31.823 0.066 0.000 0.986 20 V HN 0.611 nan 8.190 nan 0.000 0.467 21 K N 3.833 124.307 120.400 0.122 0.000 2.240 21 K HA 0.514 4.834 4.320 0.001 0.000 0.271 21 K C 0.129 176.784 176.600 0.093 0.000 1.018 21 K CA -0.210 56.145 56.287 0.113 0.000 0.874 21 K CB 1.713 34.294 32.500 0.135 0.000 1.098 21 K HN 0.929 nan 8.250 nan 0.000 0.458 22 T N -1.178 113.314 114.554 -0.104 0.000 2.942 22 T HA 0.876 5.226 4.350 0.001 0.000 0.289 22 T C 0.224 174.461 174.700 -0.771 0.000 1.044 22 T CA -0.982 60.837 62.100 -0.468 0.000 1.023 22 T CB 2.263 70.884 68.868 -0.411 0.000 1.123 22 T HN 0.495 nan 8.240 nan 0.000 0.512 23 G N -0.030 107.867 108.800 -1.504 0.000 2.646 23 G HA2 0.560 4.521 3.960 0.001 0.000 0.291 23 G HA3 0.560 4.521 3.960 0.001 0.000 0.291 23 G C -2.224 172.187 174.900 -0.815 0.000 1.445 23 G CA -0.708 43.655 45.100 -1.229 0.000 0.814 23 G HN 0.722 nan 8.290 nan 0.000 0.495 24 D N -0.019 120.239 120.400 -0.237 0.000 2.649 24 D HA 0.573 5.214 4.640 0.001 0.000 0.249 24 D C -1.151 175.200 176.300 0.085 0.000 1.112 24 D CA -0.267 53.732 54.000 -0.001 0.000 0.850 24 D CB 2.563 43.408 40.800 0.076 0.000 1.399 24 D HN 0.060 nan 8.370 nan 0.000 0.503 25 L N 2.506 123.803 121.223 0.123 0.000 2.441 25 L HA 0.386 4.727 4.340 0.001 0.000 0.270 25 L C -0.569 176.366 176.870 0.108 0.000 0.973 25 L CA -0.851 54.084 54.840 0.159 0.000 0.842 25 L CB 1.850 44.076 42.059 0.279 0.000 1.239 25 L HN 0.116 nan 8.230 nan 0.000 0.406 26 V N 2.218 122.178 119.914 0.076 0.000 2.555 26 V HA 0.821 4.941 4.120 0.001 0.000 0.302 26 V C -0.187 175.928 176.094 0.034 0.000 1.038 26 V CA -0.385 61.928 62.300 0.021 0.000 0.887 26 V CB 2.261 34.119 31.823 0.058 0.000 0.991 26 V HN 0.800 nan 8.190 nan 0.000 0.434 27 T N 3.869 118.418 114.554 -0.008 0.000 2.971 27 T HA 0.454 4.805 4.350 0.001 0.000 0.304 27 T C -1.508 173.230 174.700 0.064 0.000 1.038 27 T CA -0.427 61.683 62.100 0.017 0.000 1.007 27 T CB 1.353 70.196 68.868 -0.043 0.000 1.055 27 T HN 0.569 nan 8.240 nan 0.000 0.451 28 Y N 2.555 122.861 120.300 0.010 0.000 2.328 28 Y HA 0.465 5.015 4.550 0.001 0.000 0.336 28 Y C -0.595 175.316 175.900 0.018 0.000 0.960 28 Y CA -0.796 57.332 58.100 0.046 0.000 1.134 28 Y CB 1.055 39.571 38.460 0.094 0.000 1.166 28 Y HN 0.511 nan 8.280 nan 0.000 0.464 29 D N 6.230 126.231 120.400 -0.665 0.000 2.456 29 D HA 0.163 4.803 4.640 0.001 0.000 0.219 29 D C 0.317 176.170 176.300 -0.746 0.000 1.126 29 D CA -0.061 53.642 54.000 -0.494 0.000 0.890 29 D CB 1.074 41.709 40.800 -0.275 0.000 1.025 29 D HN 0.747 nan 8.370 nan 0.000 0.511 30 K N 2.357 122.457 120.400 -0.501 0.000 2.009 30 K HA -0.198 4.123 4.320 0.001 0.000 0.210 30 K C 1.618 178.143 176.600 -0.125 0.000 1.049 30 K CA 1.114 57.267 56.287 -0.223 0.000 0.929 30 K CB 0.162 32.685 32.500 0.038 0.000 0.714 30 K HN 0.452 nan 8.250 nan 0.000 0.440 31 E N 0.897 121.037 120.200 -0.099 0.000 2.085 31 E HA -0.178 4.172 4.350 0.001 0.000 0.194 31 E C 1.341 177.905 176.600 -0.059 0.000 0.994 31 E CA 1.130 57.496 56.400 -0.057 0.000 0.801 31 E CB 0.153 29.827 29.700 -0.045 0.000 0.743 31 E HN 0.243 nan 8.360 nan 0.000 0.453 32 N N -0.514 118.135 118.700 -0.086 0.000 2.280 32 N HA 0.044 4.784 4.740 0.001 0.000 0.192 32 N C 0.248 175.741 175.510 -0.029 0.000 1.109 32 N CA 0.852 53.876 53.050 -0.044 0.000 0.855 32 N CB 1.111 39.585 38.487 -0.021 0.000 0.974 32 N HN 0.250 nan 8.380 nan 0.000 0.482 33 G N 1.759 110.504 108.800 -0.092 0.000 2.350 33 G HA2 -0.278 3.682 3.960 0.001 0.000 0.298 33 G HA3 -0.278 3.682 3.960 0.001 0.000 0.298 33 G C -0.268 174.667 174.900 0.059 0.000 1.037 33 G CA 0.192 45.295 45.100 0.004 0.000 1.074 33 G HN 0.228 nan 8.290 nan 0.000 0.511 34 M N 0.584 120.118 119.600 -0.109 0.000 2.204 34 M HA 0.284 4.765 4.480 0.001 0.000 0.293 34 M C -0.172 176.191 176.300 0.106 0.000 0.994 34 M CA -0.708 54.635 55.300 0.070 0.000 0.925 34 M CB 2.182 34.832 32.600 0.083 0.000 1.577 34 M HN 0.383 nan 8.290 nan 0.000 0.439 35 H N 4.625 123.830 119.070 0.226 0.000 2.705 35 H HA 0.359 4.915 4.556 0.001 0.000 0.291 35 H C -1.233 174.138 175.328 0.072 0.000 1.085 35 H CA -0.234 55.968 56.048 0.257 0.000 1.357 35 H CB 0.806 30.689 29.762 0.202 0.000 1.419 35 H HN 0.624 nan 8.280 nan 0.000 0.462 36 K N 5.232 125.436 120.400 -0.326 0.000 2.307 36 K HA 0.253 4.573 4.320 0.001 0.000 0.263 36 K C -0.401 175.966 176.600 -0.388 0.000 0.973 36 K CA -0.929 55.061 56.287 -0.495 0.000 0.846 36 K CB 2.029 34.102 32.500 -0.712 0.000 1.100 36 K HN 0.380 nan 8.250 nan 0.000 0.438 37 K N 3.124 123.364 120.400 -0.265 0.000 2.378 37 K HA 0.373 4.693 4.320 0.001 0.000 0.252 37 K C -1.479 175.111 176.600 -0.018 0.000 0.931 37 K CA -0.697 55.504 56.287 -0.143 0.000 0.794 37 K CB 2.019 34.423 32.500 -0.160 0.000 1.181 37 K HN 0.373 nan 8.250 nan 0.000 0.425 38 V N 5.252 125.173 119.914 0.012 0.000 2.448 38 V HA 0.447 4.568 4.120 0.001 0.000 0.295 38 V C -0.865 175.287 176.094 0.096 0.000 1.025 38 V CA -0.891 61.413 62.300 0.008 0.000 0.859 38 V CB 1.198 32.914 31.823 -0.178 0.000 0.988 38 V HN 0.675 nan 8.190 nan 0.000 0.431 39 F N 7.834 127.762 119.950 -0.038 0.000 2.427 39 F HA 0.719 5.246 4.527 0.001 0.000 0.348 39 F C -0.557 175.217 175.800 -0.044 0.000 1.125 39 F CA -0.869 57.084 58.000 -0.077 0.000 0.989 39 F CB 0.883 39.831 39.000 -0.087 0.000 1.165 39 F HN 0.585 nan 8.300 nan 0.000 0.442 40 Y N 1.950 121.856 120.300 -0.656 0.000 2.549 40 Y HA 0.857 5.407 4.550 0.001 0.000 0.339 40 Y C -1.135 174.385 175.900 -0.633 0.000 1.053 40 Y CA -1.448 56.331 58.100 -0.535 0.000 1.105 40 Y CB 1.723 39.922 38.460 -0.436 0.000 1.258 40 Y HN 0.390 nan 8.280 nan 0.000 0.478 41 S N 2.195 117.763 115.700 -0.221 0.000 2.720 41 S HA 0.437 4.907 4.470 0.001 0.000 0.278 41 S C -1.605 172.933 174.600 -0.103 0.000 1.172 41 S CA -0.643 57.467 58.200 -0.149 0.000 1.019 41 S CB 0.293 63.436 63.200 -0.095 0.000 1.049 41 S HN 0.544 nan 8.310 nan 0.000 0.483 42 F N 2.694 122.688 119.950 0.073 0.000 2.411 42 F HA 0.531 5.059 4.527 0.001 0.000 0.350 42 F C 0.296 176.149 175.800 0.089 0.000 1.114 42 F CA -0.516 57.532 58.000 0.080 0.000 1.135 42 F CB 0.688 39.728 39.000 0.066 0.000 1.120 42 F HN 0.380 nan 8.300 nan 0.000 0.495 43 I N 3.395 124.124 120.570 0.266 0.000 2.420 43 I HA 0.169 4.340 4.170 0.001 0.000 0.282 43 I C -0.819 175.431 176.117 0.221 0.000 1.019 43 I CA -0.465 60.948 61.300 0.190 0.000 1.130 43 I CB 1.348 39.416 38.000 0.113 0.000 1.262 43 I HN 0.403 nan 8.210 nan 0.000 0.454 44 D N 5.738 126.256 120.400 0.196 0.000 2.540 44 D HA 0.076 4.716 4.640 0.001 0.000 0.251 44 D C -0.476 175.901 176.300 0.128 0.000 1.159 44 D CA -0.278 53.829 54.000 0.179 0.000 0.974 44 D CB 0.426 41.324 40.800 0.162 0.000 0.996 44 D HN 0.303 nan 8.370 nan 0.000 0.512 45 D N 2.226 122.705 120.400 0.132 0.000 2.336 45 D HA 0.036 4.677 4.640 0.001 0.000 0.249 45 D C 0.990 177.360 176.300 0.116 0.000 1.213 45 D CA -0.288 53.775 54.000 0.105 0.000 0.870 45 D CB 1.006 41.855 40.800 0.081 0.000 1.076 45 D HN 0.022 nan 8.370 nan 0.000 0.483 46 K N 2.778 123.227 120.400 0.081 0.000 2.442 46 K HA -0.057 4.264 4.320 0.001 0.000 0.198 46 K C 0.621 177.260 176.600 0.065 0.000 1.044 46 K CA 0.464 56.790 56.287 0.065 0.000 0.948 46 K CB 0.066 32.593 32.500 0.046 0.000 0.762 46 K HN 0.445 nan 8.250 nan 0.000 0.472 47 N N 0.421 119.169 118.700 0.080 0.000 2.270 47 N HA -0.052 4.688 4.740 0.001 0.000 0.198 47 N C -0.300 175.289 175.510 0.131 0.000 1.117 47 N CA 0.125 53.222 53.050 0.078 0.000 0.845 47 N CB 0.165 38.688 38.487 0.060 0.000 0.980 47 N HN 0.222 nan 8.380 nan 0.000 0.486 48 H N 0.975 120.055 119.070 0.017 0.000 2.492 48 H HA 0.229 4.785 4.556 0.001 0.000 0.345 48 H C 1.125 176.458 175.328 0.008 0.000 1.136 48 H CA -0.774 55.283 56.048 0.014 0.000 1.202 48 H CB 0.902 30.678 29.762 0.023 0.000 1.524 48 H HN -0.031 nan 8.280 nan 0.000 0.506 49 N N 2.981 121.460 118.700 -0.368 0.000 2.571 49 N HA -0.048 4.692 4.740 0.001 0.000 0.189 49 N C -0.594 174.769 175.510 -0.244 0.000 1.154 49 N CA 0.583 53.478 53.050 -0.258 0.000 0.907 49 N CB 0.251 38.601 38.487 -0.228 0.000 0.977 49 N HN 0.466 nan 8.380 nan 0.000 0.449 50 K N -0.516 119.712 120.400 -0.286 0.000 2.555 50 K HA 0.334 4.655 4.320 0.001 0.000 0.279 50 K C -0.893 175.726 176.600 0.031 0.000 0.986 50 K CA -0.794 55.412 56.287 -0.135 0.000 0.880 50 K CB 2.206 34.608 32.500 -0.164 0.000 1.474 50 K HN -0.121 nan 8.250 nan 0.000 0.433 51 K N 1.334 121.740 120.400 0.010 0.000 2.154 51 K HA 0.430 4.750 4.320 0.001 0.000 0.264 51 K C -0.497 176.242 176.600 0.231 0.000 1.008 51 K CA -0.324 56.056 56.287 0.154 0.000 0.937 51 K CB 0.586 33.187 32.500 0.167 0.000 1.002 51 K HN 0.290 nan 8.250 nan 0.000 0.469 52 L N 2.757 124.205 121.223 0.374 0.000 2.370 52 L HA 0.511 4.851 4.340 0.001 0.000 0.266 52 L C -1.308 175.776 176.870 0.358 0.000 1.002 52 L CA -1.280 53.773 54.840 0.354 0.000 0.818 52 L CB 1.733 43.921 42.059 0.216 0.000 1.325 52 L HN 0.421 nan 8.230 nan 0.000 0.418 53 L N 3.161 124.524 121.223 0.234 0.000 2.406 53 L HA 0.567 4.908 4.340 0.001 0.000 0.272 53 L C -1.090 175.727 176.870 -0.089 0.000 0.980 53 L CA -0.305 54.426 54.840 -0.183 0.000 0.831 53 L CB 1.950 43.661 42.059 -0.580 0.000 1.253 53 L HN 0.228 nan 8.230 nan 0.000 0.406 54 V N 6.754 126.604 119.914 -0.106 0.000 2.370 54 V HA 0.461 4.581 4.120 0.001 0.000 0.279 54 V C 0.135 176.210 176.094 -0.031 0.000 1.029 54 V CA -0.267 62.027 62.300 -0.011 0.000 0.870 54 V CB 1.274 33.117 31.823 0.034 0.000 0.984 54 V HN 0.599 nan 8.190 nan 0.000 0.451 55 I N 5.957 126.539 120.570 0.020 0.000 2.354 55 I HA 0.480 4.650 4.170 0.001 0.000 0.286 55 I C 0.250 176.427 176.117 0.100 0.000 1.007 55 I CA -0.411 60.901 61.300 0.020 0.000 1.167 55 I CB 1.122 39.113 38.000 -0.015 0.000 1.320 55 I HN 0.454 nan 8.210 nan 0.000 0.458 56 R N 4.112 124.685 120.500 0.122 0.000 2.255 56 R HA 0.381 4.721 4.340 0.001 0.000 0.326 56 R C -0.355 175.997 176.300 0.086 0.000 0.986 56 R CA -0.544 55.629 56.100 0.122 0.000 0.847 56 R CB 1.580 31.977 30.300 0.162 0.000 1.111 56 R HN 0.576 nan 8.270 nan 0.000 0.452 57 T N 0.711 115.301 114.554 0.060 0.000 2.738 57 T HA 0.395 4.746 4.350 0.001 0.000 0.298 57 T C 0.129 174.808 174.700 -0.035 0.000 0.962 57 T CA -0.739 61.421 62.100 0.100 0.000 0.972 57 T CB 1.379 70.379 68.868 0.220 0.000 0.928 57 T HN 0.419 nan 8.240 nan 0.000 0.474 58 K N 1.934 122.336 120.400 0.004 0.000 2.041 58 K HA 0.848 5.169 4.320 0.001 0.000 0.277 58 K C 0.829 177.421 176.600 -0.014 0.000 0.965 58 K CA -0.698 55.520 56.287 -0.115 0.000 1.138 58 K CB 0.274 32.699 32.500 -0.125 0.000 3.194 58 K HN 0.875 nan 8.250 nan 0.000 1.085 59 G N 0.052 108.822 108.800 -0.049 0.000 2.568 59 G HA2 -0.168 3.792 3.960 0.001 0.000 0.222 59 G HA3 -0.168 3.792 3.960 0.001 0.000 0.222 59 G C -0.978 173.951 174.900 0.048 0.000 1.321 59 G CA -0.370 44.753 45.100 0.038 0.000 0.893 59 G HN 0.480 nan 8.290 nan 0.000 0.569 60 T N 0.055 114.705 114.554 0.160 0.000 3.105 60 T HA 0.557 4.907 4.350 0.001 0.000 0.321 60 T C -0.311 174.485 174.700 0.159 0.000 1.135 60 T CA -0.391 61.737 62.100 0.047 0.000 1.053 60 T CB 1.476 70.356 68.868 0.020 0.000 1.133 60 T HN 0.727 nan 8.240 nan 0.000 0.463 61 I N 2.706 123.342 120.570 0.109 0.000 2.312 61 I HA 0.538 4.708 4.170 0.001 0.000 0.290 61 I C 0.888 177.136 176.117 0.217 0.000 1.008 61 I CA -0.815 60.632 61.300 0.246 0.000 1.226 61 I CB 1.173 39.406 38.000 0.389 0.000 1.371 61 I HN 0.760 nan 8.210 nan 0.000 0.468 62 A N 4.614 127.575 122.820 0.234 0.000 2.483 62 A HA 0.381 4.702 4.320 0.001 0.000 0.238 62 A C 1.379 179.162 177.584 0.330 0.000 1.070 62 A CA 0.400 52.566 52.037 0.214 0.000 0.770 62 A CB 0.299 19.408 19.000 0.182 0.000 1.008 62 A HN 0.944 nan 8.150 nan 0.000 0.497 63 G N -0.777 108.215 108.800 0.320 0.000 2.394 63 G HA2 0.110 4.070 3.960 0.001 0.000 0.214 63 G HA3 0.110 4.070 3.960 0.001 0.000 0.214 63 G C 0.526 175.593 174.900 0.279 0.000 1.176 63 G CA 0.725 46.080 45.100 0.426 0.000 0.786 63 G HN 0.980 nan 8.290 nan 0.000 0.533 64 Q N -1.647 118.280 119.800 0.212 0.000 2.493 64 Q HA -0.226 4.114 4.340 0.001 0.000 0.278 64 Q C -0.603 175.485 176.000 0.147 0.000 1.216 64 Q CA 0.100 55.990 55.803 0.144 0.000 0.875 64 Q CB -2.126 26.663 28.738 0.086 0.000 1.262 64 Q HN 0.649 nan 8.270 nan 0.000 0.468 65 Y N 1.941 122.270 120.300 0.047 0.000 2.605 65 Y HA 0.227 4.778 4.550 0.001 0.000 0.336 65 Y C 0.476 176.349 175.900 -0.045 0.000 1.111 65 Y CA 0.720 58.818 58.100 -0.004 0.000 1.422 65 Y CB 0.316 38.749 38.460 -0.043 0.000 1.193 65 Y HN 0.263 nan 8.280 nan 0.000 0.526 66 R N 3.725 124.077 120.500 -0.248 0.000 2.728 66 R HA 0.470 4.810 4.340 0.001 0.000 0.259 66 R C -2.357 173.807 176.300 -0.227 0.000 1.057 66 R CA -1.087 54.900 56.100 -0.189 0.000 0.908 66 R CB 0.403 30.678 30.300 -0.041 0.000 1.259 66 R HN 0.478 nan 8.270 nan 0.000 0.472 67 V N 5.043 124.831 119.914 -0.209 0.000 2.446 67 V HA 0.126 4.247 4.120 0.001 0.000 0.276 67 V C -0.017 176.049 176.094 -0.046 0.000 1.030 67 V CA 0.310 62.504 62.300 -0.177 0.000 1.033 67 V CB -0.055 31.720 31.823 -0.080 0.000 0.993 67 V HN 0.835 nan 8.190 nan 0.000 0.477 68 Y N 4.397 124.625 120.300 -0.120 0.000 2.479 68 Y HA 0.481 5.032 4.550 0.001 0.000 0.283 68 Y C 1.121 177.004 175.900 -0.027 0.000 1.109 68 Y CA 0.429 58.467 58.100 -0.104 0.000 1.239 68 Y CB -0.305 38.035 38.460 -0.200 0.000 1.108 68 Y HN 0.561 nan 8.280 nan 0.000 0.548 69 S N 0.117 115.194 115.700 -1.037 0.000 2.599 69 S HA 0.564 5.035 4.470 0.001 0.000 0.294 69 S C -1.424 172.993 174.600 -0.304 0.000 1.094 69 S CA -0.642 57.178 58.200 -0.634 0.000 0.931 69 S CB 1.715 64.439 63.200 -0.794 0.000 1.093 69 S HN 0.437 nan 8.310 nan 0.000 0.488 70 E N 1.853 121.971 120.200 -0.137 0.000 2.404 70 E HA 0.193 4.544 4.350 0.001 0.000 0.298 70 E C -1.690 174.906 176.600 -0.007 0.000 0.908 70 E CA -0.169 56.207 56.400 -0.039 0.000 0.808 70 E CB 0.953 30.645 29.700 -0.013 0.000 1.380 70 E HN 0.678 nan 8.360 nan 0.000 0.392 71 E N 3.131 123.343 120.200 0.020 0.000 2.063 71 E HA 0.440 4.791 4.350 0.001 0.000 0.265 71 E C 0.409 177.037 176.600 0.047 0.000 0.919 71 E CA 0.049 56.468 56.400 0.032 0.000 0.756 71 E CB 1.472 31.195 29.700 0.038 0.000 1.120 71 E HN 0.856 nan 8.360 nan 0.000 0.414 72 G N 2.965 111.787 108.800 0.036 0.000 2.509 72 G HA2 -0.310 3.651 3.960 0.001 0.000 0.256 72 G HA3 -0.310 3.651 3.960 0.001 0.000 0.256 72 G C 0.461 175.387 174.900 0.044 0.000 1.152 72 G CA 0.008 45.130 45.100 0.038 0.000 0.951 72 G HN 0.662 nan 8.290 nan 0.000 0.559 73 A N -0.853 121.999 122.820 0.053 0.000 2.600 73 A HA 0.519 4.839 4.320 0.001 0.000 0.252 73 A C 1.270 178.928 177.584 0.123 0.000 1.200 73 A CA 1.140 53.214 52.037 0.060 0.000 0.981 73 A CB 0.244 19.255 19.000 0.020 0.000 1.207 73 A HN 0.581 nan 8.150 nan 0.000 0.577 74 N N -0.419 118.364 118.700 0.139 0.000 2.236 74 N HA 0.144 4.885 4.740 0.001 0.000 0.196 74 N C -0.497 175.212 175.510 0.332 0.000 1.114 74 N CA 0.236 53.418 53.050 0.221 0.000 0.859 74 N CB 0.457 39.033 38.487 0.148 0.000 0.982 74 N HN 0.206 nan 8.380 nan 0.000 0.493 75 K N 0.345 120.890 120.400 0.241 0.000 2.501 75 K HA 0.454 4.775 4.320 0.001 0.000 0.252 75 K C -1.424 175.273 176.600 0.160 0.000 0.934 75 K CA -0.482 55.944 56.287 0.232 0.000 0.797 75 K CB 2.641 35.247 32.500 0.177 0.000 1.270 75 K HN -0.177 nan 8.250 nan 0.000 0.431 76 S N 0.379 116.187 115.700 0.180 0.000 2.565 76 S HA 0.742 5.212 4.470 0.001 0.000 0.269 76 S C -1.487 173.282 174.600 0.282 0.000 1.153 76 S CA -0.607 57.701 58.200 0.179 0.000 0.835 76 S CB 1.678 65.021 63.200 0.238 0.000 1.122 76 S HN 0.737 nan 8.310 nan 0.000 0.462 77 G N 1.247 110.091 108.800 0.074 0.000 2.482 77 G HA2 0.685 4.645 3.960 0.001 0.000 0.317 77 G HA3 0.685 4.645 3.960 0.001 0.000 0.317 77 G C -1.820 173.119 174.900 0.064 0.000 1.241 77 G CA -0.571 44.613 45.100 0.140 0.000 0.967 77 G HN 0.808 nan 8.290 nan 0.000 0.482 78 L N 1.912 123.221 121.223 0.144 0.000 2.356 78 L HA 0.844 5.184 4.340 0.001 0.000 0.277 78 L C 0.175 177.156 176.870 0.185 0.000 0.996 78 L CA -0.611 54.120 54.840 -0.182 0.000 0.822 78 L CB 1.776 43.259 42.059 -0.959 0.000 1.256 78 L HN 0.711 nan 8.230 nan 0.000 0.413 79 A N 5.902 128.768 122.820 0.076 0.000 2.290 79 A HA 0.767 5.087 4.320 0.001 0.000 0.310 79 A C -1.185 176.435 177.584 0.060 0.000 1.202 79 A CA -0.470 51.595 52.037 0.045 0.000 0.837 79 A CB 0.359 19.171 19.000 -0.313 0.000 1.139 79 A HN 0.823 nan 8.150 nan 0.000 0.509 80 W N 2.191 123.456 121.300 -0.058 0.000 3.107 80 W HA 0.574 5.234 4.660 0.001 0.000 0.331 80 W C -3.360 173.173 176.519 0.023 0.000 1.204 80 W CA -2.797 54.516 57.345 -0.054 0.000 1.184 80 W CB 1.222 30.591 29.460 -0.151 0.000 1.421 80 W HN 0.431 nan 8.180 nan 0.000 0.544 81 P HA 0.053 nan 4.420 nan 0.000 0.279 81 P C 0.792 178.030 177.300 -0.103 0.000 1.318 81 P CA 0.171 63.194 63.100 -0.128 0.000 0.819 81 P CB 1.082 32.668 31.700 -0.191 0.000 0.927 82 S N 2.900 118.304 115.700 -0.493 0.000 2.501 82 S HA 0.398 4.868 4.470 0.001 0.000 0.220 82 S C 0.752 175.334 174.600 -0.031 0.000 0.997 82 S CA -0.025 57.946 58.200 -0.381 0.000 0.919 82 S CB 0.039 62.832 63.200 -0.679 0.000 0.778 82 S HN 0.606 nan 8.310 nan 0.000 0.523 83 A N 0.373 123.087 122.820 -0.177 0.000 2.566 83 A HA 0.691 5.012 4.320 0.001 0.000 0.297 83 A C -1.658 175.750 177.584 -0.293 0.000 1.059 83 A CA -0.738 51.242 52.037 -0.094 0.000 0.691 83 A CB 0.707 19.692 19.000 -0.025 0.000 1.282 83 A HN 0.239 nan 8.150 nan 0.000 0.401 84 F N 1.270 121.273 119.950 0.088 0.000 2.495 84 F HA 0.677 5.204 4.527 0.001 0.000 0.327 84 F C 0.452 176.291 175.800 0.065 0.000 1.103 84 F CA -0.176 57.864 58.000 0.066 0.000 0.949 84 F CB 2.534 41.530 39.000 -0.006 0.000 1.142 84 F HN 0.499 nan 8.300 nan 0.000 0.457 85 K N 2.043 122.601 120.400 0.262 0.000 2.469 85 K HA 0.828 5.149 4.320 0.001 0.000 0.254 85 K C -1.754 174.946 176.600 0.166 0.000 0.939 85 K CA -1.049 55.355 56.287 0.196 0.000 0.812 85 K CB 3.240 35.815 32.500 0.123 0.000 1.301 85 K HN 0.316 nan 8.250 nan 0.000 0.433 86 V N 2.474 122.508 119.914 0.200 0.000 2.623 86 V HA 0.326 4.447 4.120 0.001 0.000 0.304 86 V C -1.153 175.102 176.094 0.269 0.000 1.054 86 V CA -0.775 61.621 62.300 0.159 0.000 0.882 86 V CB 1.804 33.751 31.823 0.208 0.000 1.002 86 V HN 0.738 nan 8.190 nan 0.000 0.424 87 Q N 4.406 124.349 119.800 0.239 0.000 2.397 87 Q HA 0.810 5.150 4.340 0.001 0.000 0.275 87 Q C -1.819 174.307 176.000 0.210 0.000 1.090 87 Q CA -0.873 55.039 55.803 0.182 0.000 0.809 87 Q CB 3.177 31.978 28.738 0.104 0.000 1.362 87 Q HN 0.526 nan 8.270 nan 0.000 0.431 88 L N 1.436 122.758 121.223 0.165 0.000 2.386 88 L HA 0.533 4.873 4.340 0.001 0.000 0.271 88 L C -0.827 176.106 176.870 0.105 0.000 0.993 88 L CA -0.309 54.630 54.840 0.164 0.000 0.819 88 L CB 2.172 44.346 42.059 0.192 0.000 1.294 88 L HN 0.549 nan 8.230 nan 0.000 0.414 89 Q N 2.791 122.656 119.800 0.108 0.000 2.271 89 Q HA 0.618 4.958 4.340 0.001 0.000 0.268 89 Q C -1.885 174.168 176.000 0.088 0.000 1.021 89 Q CA -0.575 55.277 55.803 0.081 0.000 0.802 89 Q CB 2.005 30.783 28.738 0.066 0.000 1.282 89 Q HN 0.592 nan 8.270 nan 0.000 0.431 90 L N 5.101 126.373 121.223 0.082 0.000 2.307 90 L HA 0.552 4.892 4.340 0.001 0.000 0.282 90 L C -2.122 174.790 176.870 0.070 0.000 1.051 90 L CA -2.025 52.868 54.840 0.088 0.000 0.804 90 L CB 1.145 43.263 42.059 0.098 0.000 1.197 90 L HN 0.510 nan 8.230 nan 0.000 0.431 91 P HA 0.021 nan 4.420 nan 0.000 0.269 91 P C -0.351 176.976 177.300 0.046 0.000 1.217 91 P CA -0.108 63.023 63.100 0.053 0.000 0.783 91 P CB 0.581 32.313 31.700 0.054 0.000 0.898 92 D N -0.057 120.364 120.400 0.035 0.000 2.263 92 D HA -0.135 4.505 4.640 0.001 0.000 0.208 92 D C 0.962 177.279 176.300 0.027 0.000 0.971 92 D CA 1.007 55.023 54.000 0.028 0.000 0.867 92 D CB -0.490 40.322 40.800 0.021 0.000 0.929 92 D HN 0.449 nan 8.370 nan 0.000 0.492 93 N N 0.794 119.512 118.700 0.030 0.000 2.327 93 N HA -0.031 4.710 4.740 0.001 0.000 0.231 93 N C -0.406 175.126 175.510 0.035 0.000 1.130 93 N CA 0.144 53.211 53.050 0.028 0.000 0.845 93 N CB 0.382 38.884 38.487 0.026 0.000 1.073 93 N HN 0.065 nan 8.380 nan 0.000 0.496 94 E N 0.582 120.808 120.200 0.043 0.000 2.231 94 E HA 0.080 4.430 4.350 0.001 0.000 0.277 94 E C 0.520 177.142 176.600 0.036 0.000 0.999 94 E CA -0.495 55.939 56.400 0.056 0.000 0.827 94 E CB 3.121 32.871 29.700 0.084 0.000 1.101 94 E HN -0.077 nan 8.360 nan 0.000 0.393 95 V N 1.694 121.622 119.914 0.022 0.000 2.878 95 V HA 0.120 4.240 4.120 0.001 0.000 0.250 95 V C 0.697 176.771 176.094 -0.033 0.000 1.075 95 V CA 1.070 63.361 62.300 -0.015 0.000 1.096 95 V CB 0.004 31.801 31.823 -0.043 0.000 0.724 95 V HN 0.683 nan 8.190 nan 0.000 0.467 96 A N 0.510 123.325 122.820 -0.008 0.000 2.425 96 A HA 0.490 4.811 4.320 0.001 0.000 0.242 96 A C -0.042 177.570 177.584 0.045 0.000 1.077 96 A CA 0.142 52.175 52.037 -0.006 0.000 0.781 96 A CB 0.166 19.264 19.000 0.163 0.000 1.020 96 A HN 0.708 nan 8.150 nan 0.000 0.494 97 Q N 0.137 119.964 119.800 0.044 0.000 2.423 97 Q HA 0.516 4.857 4.340 0.001 0.000 0.278 97 Q C -1.181 174.878 176.000 0.097 0.000 1.097 97 Q CA -0.632 55.208 55.803 0.062 0.000 0.809 97 Q CB 2.380 31.136 28.738 0.030 0.000 1.391 97 Q HN 0.713 nan 8.270 nan 0.000 0.428 98 I N 1.196 121.831 120.570 0.109 0.000 2.471 98 I HA -0.009 4.161 4.170 0.001 0.000 0.286 98 I C 0.886 177.075 176.117 0.121 0.000 1.079 98 I CA 0.463 61.850 61.300 0.144 0.000 1.398 98 I CB 1.119 39.219 38.000 0.168 0.000 1.403 98 I HN 0.706 nan 8.210 nan 0.000 0.530 99 S N 3.675 119.427 115.700 0.088 0.000 2.564 99 S HA 0.120 4.590 4.470 0.001 0.000 0.231 99 S C 0.199 174.720 174.600 -0.132 0.000 1.067 99 S CA 0.193 58.403 58.200 0.015 0.000 0.908 99 S CB 0.299 63.520 63.200 0.035 0.000 0.809 99 S HN 0.769 nan 8.310 nan 0.000 0.491 100 D N -1.240 119.044 120.400 -0.193 0.000 2.643 100 D HA 0.503 5.143 4.640 0.001 0.000 0.283 100 D C -1.885 174.184 176.300 -0.385 0.000 1.242 100 D CA -0.361 53.309 54.000 -0.549 0.000 0.863 100 D CB 1.839 42.496 40.800 -0.239 0.000 1.382 100 D HN 0.326 nan 8.370 nan 0.000 0.444 101 Y N -1.333 119.095 120.300 0.214 0.000 2.620 101 Y HA 0.620 5.171 4.550 0.001 0.000 0.331 101 Y C -1.767 174.410 175.900 0.461 0.000 1.173 101 Y CA -1.256 57.052 58.100 0.347 0.000 1.076 101 Y CB 1.216 39.806 38.460 0.216 0.000 1.336 101 Y HN 0.347 nan 8.280 nan 0.000 0.459 102 Y N 2.797 123.469 120.300 0.622 0.000 2.521 102 Y HA 0.593 5.143 4.550 0.001 0.000 0.332 102 Y C -3.009 173.126 175.900 0.392 0.000 1.121 102 Y CA -2.153 56.212 58.100 0.442 0.000 1.037 102 Y CB 2.840 41.441 38.460 0.236 0.000 1.330 102 Y HN 0.502 nan 8.280 nan 0.000 0.452 103 P HA 0.377 nan 4.420 nan 0.000 0.275 103 P C -1.101 176.189 177.300 -0.017 0.000 1.266 103 P CA -0.095 62.567 63.100 -0.730 0.000 0.793 103 P CB 1.614 33.029 31.700 -0.476 0.000 1.074 104 R N -0.665 119.765 120.500 -0.116 0.000 3.018 104 R HA 0.438 4.779 4.340 0.001 0.000 0.243 104 R C -0.117 176.190 176.300 0.012 0.000 1.315 104 R CA -1.015 55.113 56.100 0.047 0.000 1.039 104 R CB 0.416 30.794 30.300 0.130 0.000 1.315 104 R HN 0.390 nan 8.270 nan 0.000 0.492 105 N N 0.537 119.243 118.700 0.011 0.000 2.458 105 N HA 0.152 4.892 4.740 0.001 0.000 0.270 105 N C -0.912 174.612 175.510 0.025 0.000 1.102 105 N CA 0.205 53.260 53.050 0.008 0.000 0.967 105 N CB 1.357 39.837 38.487 -0.011 0.000 1.078 105 N HN 0.336 nan 8.380 nan 0.000 0.471 106 S N 1.518 117.235 115.700 0.028 0.000 2.578 106 S HA 0.460 4.930 4.470 0.001 0.000 0.283 106 S C 0.705 175.323 174.600 0.031 0.000 1.195 106 S CA -0.697 57.526 58.200 0.037 0.000 1.050 106 S CB 0.990 64.217 63.200 0.045 0.000 1.012 106 S HN 0.328 nan 8.310 nan 0.000 0.511 107 I N 3.200 123.789 120.570 0.031 0.000 2.452 107 I HA 0.082 4.252 4.170 0.001 0.000 0.287 107 I C 0.255 176.387 176.117 0.026 0.000 1.079 107 I CA -0.207 61.106 61.300 0.023 0.000 1.387 107 I CB 0.329 38.342 38.000 0.021 0.000 1.404 107 I HN 0.489 nan 8.210 nan 0.000 0.522 108 D N 4.865 125.277 120.400 0.020 0.000 2.358 108 D HA 0.307 4.947 4.640 0.001 0.000 0.244 108 D C 0.315 176.628 176.300 0.022 0.000 1.163 108 D CA 0.179 54.195 54.000 0.027 0.000 0.945 108 D CB 1.524 42.337 40.800 0.023 0.000 1.152 108 D HN 0.574 nan 8.370 nan 0.000 0.451 109 T N -2.775 111.801 114.554 0.037 0.000 2.865 109 T HA 0.685 5.036 4.350 0.001 0.000 0.294 109 T C -0.713 174.021 174.700 0.056 0.000 1.119 109 T CA -1.016 61.105 62.100 0.035 0.000 1.007 109 T CB 2.762 71.656 68.868 0.042 0.000 1.225 109 T HN 0.544 nan 8.240 nan 0.000 0.515 110 K N 0.168 120.600 120.400 0.053 0.000 2.536 110 K HA 0.631 4.951 4.320 0.001 0.000 0.269 110 K C -1.395 175.271 176.600 0.109 0.000 0.965 110 K CA -0.909 55.434 56.287 0.092 0.000 0.860 110 K CB 2.569 35.074 32.500 0.009 0.000 1.423 110 K HN 0.800 nan 8.250 nan 0.000 0.438 111 E N 1.322 121.614 120.200 0.155 0.000 2.183 111 E HA 0.266 4.616 4.350 0.001 0.000 0.271 111 E C -1.824 174.914 176.600 0.231 0.000 0.919 111 E CA -0.811 55.681 56.400 0.153 0.000 0.781 111 E CB 1.408 31.176 29.700 0.113 0.000 1.140 111 E HN 0.572 nan 8.360 nan 0.000 0.402 112 Y N 3.162 123.491 120.300 0.048 0.000 2.409 112 Y HA 0.428 4.979 4.550 0.001 0.000 0.343 112 Y C -0.941 174.996 175.900 0.061 0.000 0.973 112 Y CA -0.720 57.412 58.100 0.055 0.000 1.064 112 Y CB 1.695 40.178 38.460 0.038 0.000 1.207 112 Y HN 0.551 nan 8.280 nan 0.000 0.452 113 N N 2.978 121.506 118.700 -0.287 0.000 2.352 113 N HA 0.389 5.130 4.740 0.001 0.000 0.291 113 N C -1.734 173.599 175.510 -0.295 0.000 1.040 113 N CA -0.717 52.219 53.050 -0.189 0.000 0.864 113 N CB 1.941 40.357 38.487 -0.119 0.000 1.440 113 N HN 0.334 nan 8.380 nan 0.000 0.483 114 S N 0.955 116.565 115.700 -0.149 0.000 2.478 114 S HA 0.506 4.977 4.470 0.001 0.000 0.312 114 S C -0.583 173.928 174.600 -0.149 0.000 1.094 114 S CA -0.492 57.621 58.200 -0.145 0.000 1.081 114 S CB 1.696 64.924 63.200 0.047 0.000 1.007 114 S HN 0.375 nan 8.310 nan 0.000 0.475 115 T N 2.561 116.975 114.554 -0.233 0.000 2.848 115 T HA 0.723 5.073 4.350 0.001 0.000 0.285 115 T C -0.550 174.039 174.700 -0.184 0.000 0.995 115 T CA -0.498 61.504 62.100 -0.165 0.000 0.970 115 T CB 1.211 69.992 68.868 -0.145 0.000 0.976 115 T HN 0.623 nan 8.240 nan 0.000 0.441 116 L N 2.084 123.231 121.223 -0.127 0.000 2.381 116 L HA 0.993 5.333 4.340 0.001 0.000 0.274 116 L C 0.130 176.907 176.870 -0.156 0.000 0.988 116 L CA -0.843 53.896 54.840 -0.169 0.000 0.824 116 L CB 1.142 nan 42.059 nan 0.000 1.263 116 L HN 0.818 nan 8.230 nan 0.000 0.410 117 T N 1.914 116.320 114.554 -0.247 0.000 2.861 117 T HA 0.772 5.122 4.350 0.001 0.000 0.287 117 T C -1.219 173.326 174.700 -0.257 0.000 1.003 117 T CA -0.346 61.666 62.100 -0.147 0.000 0.977 117 T CB 1.203 70.021 68.868 -0.084 0.000 0.996 117 T HN 0.532 nan 8.240 nan 0.000 0.448 118 Y N 0.420 120.739 120.300 0.032 0.000 2.509 118 Y HA 0.756 5.306 4.550 0.000 0.000 0.341 118 Y C 0.692 176.652 175.900 0.101 0.000 1.038 118 Y CA -0.638 57.499 58.100 0.061 0.000 1.089 118 Y CB 2.574 41.074 38.460 0.066 0.000 1.241 118 Y HN 0.952 nan 8.280 nan 0.000 0.468 119 G N 1.440 110.420 108.800 0.300 0.000 2.703 119 G HA2 0.595 4.555 3.960 0.001 0.000 0.294 119 G HA3 0.595 4.555 3.960 0.001 0.000 0.294 119 G C -2.155 172.950 174.900 0.341 0.000 1.451 119 G CA -0.839 44.415 45.100 0.256 0.000 0.869 119 G HN 0.474 nan 8.290 nan 0.000 0.516 120 F N 0.186 120.160 119.950 0.040 0.000 2.591 120 F HA 0.792 5.319 4.527 0.000 0.000 0.309 120 F C -0.838 174.973 175.800 0.018 0.000 1.098 120 F CA -1.986 56.031 58.000 0.028 0.000 0.937 120 F CB 2.062 41.077 39.000 0.025 0.000 1.250 120 F HN 0.538 nan 8.300 nan 0.000 0.447 121 N N 0.727 119.455 118.700 0.047 0.000 2.287 121 N HA 0.637 5.378 4.740 0.001 0.000 0.289 121 N C -0.978 174.551 175.510 0.030 0.000 1.066 121 N CA -0.527 52.498 53.050 -0.043 0.000 0.841 121 N CB 2.102 40.560 38.487 -0.049 0.000 1.599 121 N HN 1.083 nan 8.380 nan 0.000 0.476 122 G N 0.061 108.868 108.800 0.012 0.000 2.521 122 G HA2 0.548 4.509 3.960 0.001 0.000 0.323 122 G HA3 0.548 4.509 3.960 0.001 0.000 0.323 122 G C -0.966 173.941 174.900 0.011 0.000 1.211 122 G CA -0.525 44.595 45.100 0.032 0.000 0.979 122 G HN 0.780 nan 8.290 nan 0.000 0.490 123 N N -1.651 117.058 118.700 0.015 0.000 2.647 123 N HA 0.380 5.120 4.740 0.001 0.000 0.259 123 N C -1.709 173.806 175.510 0.009 0.000 1.098 123 N CA -0.406 52.648 53.050 0.007 0.000 0.984 123 N CB 2.050 40.540 38.487 0.006 0.000 1.683 123 N HN 0.368 nan 8.380 nan 0.000 0.501 124 V N 2.163 122.080 119.914 0.006 0.000 2.483 124 V HA 0.606 4.726 4.120 0.001 0.000 0.297 124 V C -0.258 175.838 176.094 0.003 0.000 1.027 124 V CA -0.446 61.857 62.300 0.006 0.000 0.855 124 V CB 1.541 33.368 31.823 0.006 0.000 0.995 124 V HN 0.750 nan 8.190 nan 0.000 0.424 125 T N 2.727 117.283 114.554 0.004 0.000 2.940 125 T HA 0.886 5.237 4.350 0.001 0.000 0.288 125 T C 0.144 174.846 174.700 0.003 0.000 1.033 125 T CA -0.497 61.605 62.100 0.003 0.000 1.033 125 T CB 1.960 70.829 68.868 0.003 0.000 1.079 125 T HN 1.103 nan 8.240 nan 0.000 0.496 126 G N 1.115 109.917 108.800 0.002 0.000 2.702 126 G HA2 0.552 4.512 3.960 0.001 0.000 0.296 126 G HA3 0.552 4.512 3.960 0.001 0.000 0.296 126 G C -1.738 173.162 174.900 0.001 0.000 1.463 126 G CA -0.925 44.176 45.100 0.002 0.000 0.890 126 G HN 0.731 nan 8.290 nan 0.000 0.534 127 D N -0.865 119.535 120.400 0.001 0.000 2.627 127 D HA 0.504 5.145 4.640 0.001 0.000 0.259 127 D C 0.811 177.111 176.300 0.001 0.000 1.164 127 D CA -0.244 53.756 54.000 0.001 0.000 1.087 127 D CB 0.939 41.739 40.800 0.001 0.000 1.217 127 D HN 0.313 nan 8.370 nan 0.000 0.630 128 D N -1.857 118.543 120.400 0.001 0.000 2.323 128 D HA -0.115 4.526 4.640 0.001 0.000 0.209 128 D C 1.526 177.827 176.300 0.001 0.000 0.973 128 D CA 1.128 55.129 54.000 0.001 0.000 0.874 128 D CB -1.077 39.723 40.800 0.001 0.000 0.930 128 D HN 0.468 nan 8.370 nan 0.000 0.521 129 T N -3.894 110.660 114.554 0.001 0.000 3.215 129 T HA 0.360 4.710 4.350 0.001 0.000 0.254 129 T C 1.700 176.401 174.700 0.001 0.000 1.149 129 T CA 0.402 62.503 62.100 0.001 0.000 1.042 129 T CB -0.394 68.475 68.868 0.001 0.000 0.966 129 T HN 0.390 nan 8.240 nan 0.000 0.534 130 G N 1.288 110.088 108.800 0.002 0.000 2.176 130 G HA2 -0.285 3.675 3.960 0.001 0.000 0.253 130 G HA3 -0.285 3.675 3.960 0.001 0.000 0.253 130 G C -0.002 174.899 174.900 0.002 0.000 0.979 130 G CA 0.190 45.291 45.100 0.002 0.000 0.641 130 G HN 0.874 nan 8.290 nan 0.000 0.530 131 K N 0.721 121.122 120.400 0.002 0.000 2.401 131 K HA 0.449 4.769 4.320 0.001 0.000 0.278 131 K C -0.063 176.538 176.600 0.003 0.000 1.018 131 K CA -0.247 56.041 56.287 0.003 0.000 0.981 131 K CB 0.142 32.644 32.500 0.002 0.000 0.933 131 K HN 0.068 nan 8.250 nan 0.000 0.477 132 I N 3.813 124.385 120.570 0.003 0.000 2.418 132 I HA 0.311 4.481 4.170 0.001 0.000 0.287 132 I C 0.501 176.621 176.117 0.005 0.000 1.008 132 I CA -0.414 60.889 61.300 0.004 0.000 1.104 132 I CB 0.935 38.937 38.000 0.004 0.000 1.264 132 I HN 0.829 nan 8.210 nan 0.000 0.438 133 G N 3.414 112.217 108.800 0.005 0.000 2.597 133 G HA2 0.830 4.791 3.960 0.001 0.000 0.317 133 G HA3 0.830 4.791 3.960 0.001 0.000 0.317 133 G C -0.734 174.171 174.900 0.007 0.000 1.230 133 G CA -0.878 44.226 45.100 0.006 0.000 0.996 133 G HN 0.785 nan 8.290 nan 0.000 0.490 134 G N -1.143 107.662 108.800 0.009 0.000 2.753 134 G HA2 0.582 4.542 3.960 0.001 0.000 0.297 134 G HA3 0.582 4.542 3.960 0.001 0.000 0.297 134 G C -2.121 172.787 174.900 0.014 0.000 1.430 134 G CA -0.440 44.666 45.100 0.011 0.000 1.040 134 G HN 0.836 nan 8.290 nan 0.000 0.530 135 L N 2.037 123.270 121.223 0.016 0.000 2.410 135 L HA 0.782 5.122 4.340 0.001 0.000 0.270 135 L C -1.003 175.884 176.870 0.028 0.000 0.983 135 L CA -0.919 53.932 54.840 0.019 0.000 0.822 135 L CB 1.727 43.795 42.059 0.015 0.000 1.285 135 L HN 0.482 nan 8.230 nan 0.000 0.409 136 I N 4.419 125.009 120.570 0.034 0.000 2.418 136 I HA 0.691 4.861 4.170 0.001 0.000 0.287 136 I C 0.255 176.405 176.117 0.054 0.000 1.008 136 I CA -0.446 60.884 61.300 0.051 0.000 1.104 136 I CB 1.844 39.874 38.000 0.050 0.000 1.264 136 I HN 0.749 nan 8.210 nan 0.000 0.438 137 G N 4.162 113.004 108.800 0.071 0.000 2.569 137 G HA2 0.891 4.852 3.960 0.001 0.000 0.300 137 G HA3 0.891 4.852 3.960 0.001 0.000 0.300 137 G C -1.706 173.262 174.900 0.112 0.000 1.269 137 G CA -0.689 44.453 45.100 0.070 0.000 0.959 137 G HN 0.760 nan 8.290 nan 0.000 0.478 138 A N 0.500 123.380 122.820 0.100 0.000 2.547 138 A HA 0.831 5.151 4.320 0.001 0.000 0.297 138 A C -0.865 176.777 177.584 0.097 0.000 1.056 138 A CA -0.765 51.352 52.037 0.134 0.000 0.688 138 A CB 1.815 20.889 19.000 0.124 0.000 1.282 138 A HN 1.434 nan 8.150 nan 0.000 0.400 139 N N -0.850 117.914 118.700 0.108 0.000 2.610 139 N HA 0.749 5.490 4.740 0.001 0.000 0.264 139 N C -1.539 173.999 175.510 0.047 0.000 1.348 139 N CA -0.744 52.342 53.050 0.060 0.000 0.819 139 N CB 2.040 40.546 38.487 0.031 0.000 1.521 139 N HN 0.569 nan 8.380 nan 0.000 0.497 140 V N -0.357 119.542 119.914 -0.026 0.000 2.969 140 V HA 0.818 4.939 4.120 0.001 0.000 0.304 140 V C -1.080 174.923 176.094 -0.153 0.000 1.192 140 V CA -0.665 61.543 62.300 -0.153 0.000 0.962 140 V CB 1.671 33.381 31.823 -0.188 0.000 1.045 140 V HN 1.102 nan 8.190 nan 0.000 0.428 141 S N 3.954 119.529 115.700 -0.209 0.000 2.564 141 S HA 0.862 5.332 4.470 0.001 0.000 0.274 141 S C -1.252 173.230 174.600 -0.196 0.000 1.124 141 S CA -0.762 57.344 58.200 -0.156 0.000 0.869 141 S CB 2.140 65.272 63.200 -0.113 0.000 1.105 141 S HN 0.562 nan 8.310 nan 0.000 0.472 142 I N 1.552 122.023 120.570 -0.166 0.000 2.466 142 I HA 0.652 4.822 4.170 0.001 0.000 0.289 142 I C 0.308 176.274 176.117 -0.252 0.000 1.026 142 I CA -0.623 60.547 61.300 -0.215 0.000 1.078 142 I CB 2.081 39.984 38.000 -0.161 0.000 1.249 142 I HN 0.959 nan 8.210 nan 0.000 0.429 143 G N 4.561 113.146 108.800 -0.359 0.000 2.519 143 G HA2 0.660 4.621 3.960 0.001 0.000 0.307 143 G HA3 0.660 4.621 3.960 0.001 0.000 0.307 143 G C -1.351 173.213 174.900 -0.560 0.000 1.266 143 G CA -0.296 44.607 45.100 -0.328 0.000 0.970 143 G HN 0.561 nan 8.290 nan 0.000 0.481 144 H N 0.069 119.061 119.070 -0.130 0.000 2.759 144 H HA 0.523 5.080 4.556 0.001 0.000 0.354 144 H C -0.864 174.323 175.328 -0.235 0.000 1.074 144 H CA -0.316 55.575 56.048 -0.261 0.000 1.226 144 H CB 2.442 32.098 29.762 -0.176 0.000 1.648 144 H HN 0.421 nan 8.280 nan 0.000 0.529 145 T N 3.412 117.831 114.554 -0.224 0.000 2.848 145 T HA 0.298 4.648 4.350 0.001 0.000 0.285 145 T C -0.475 174.181 174.700 -0.073 0.000 0.995 145 T CA -0.652 61.386 62.100 -0.103 0.000 0.970 145 T CB 1.662 70.483 68.868 -0.077 0.000 0.976 145 T HN 0.228 nan 8.240 nan 0.000 0.441 146 L N 3.761 125.047 121.223 0.105 0.000 2.313 146 L HA 0.637 4.977 4.340 0.001 0.000 0.283 146 L C -0.818 176.206 176.870 0.257 0.000 1.013 146 L CA -0.184 54.811 54.840 0.258 0.000 0.816 146 L CB 0.710 42.954 42.059 0.309 0.000 1.236 146 L HN 0.481 nan 8.230 nan 0.000 0.419 147 K N 5.725 126.285 120.400 0.268 0.000 2.426 147 K HA 0.634 4.954 4.320 0.001 0.000 0.254 147 K C -1.895 174.899 176.600 0.323 0.000 0.936 147 K CA -0.647 55.762 56.287 0.203 0.000 0.801 147 K CB 2.102 34.659 32.500 0.095 0.000 1.139 147 K HN 0.591 nan 8.250 nan 0.000 0.424 148 Y N -2.151 118.164 120.300 0.025 0.000 2.521 148 Y HA 0.383 4.934 4.550 0.001 0.000 0.328 148 Y C -1.126 174.780 175.900 0.009 0.000 1.151 148 Y CA -1.423 56.689 58.100 0.020 0.000 1.054 148 Y CB 0.261 38.734 38.460 0.022 0.000 1.338 148 Y HN 0.146 nan 8.280 nan 0.000 0.453 149 V N 3.428 123.371 119.914 0.048 0.000 2.583 149 V HA 0.346 4.467 4.120 0.001 0.000 0.287 149 V C -0.412 175.690 176.094 0.014 0.000 1.051 149 V CA -0.410 61.878 62.300 -0.021 0.000 1.010 149 V CB 1.267 33.101 31.823 0.019 0.000 0.988 149 V HN 0.821 nan 8.190 nan 0.000 0.478 150 Q N 5.330 125.101 119.800 -0.048 0.000 2.347 150 Q HA 0.391 4.731 4.340 0.001 0.000 0.265 150 Q C -2.474 173.510 176.000 -0.027 0.000 1.024 150 Q CA -1.567 54.224 55.803 -0.020 0.000 0.731 150 Q CB 2.343 31.041 28.738 -0.067 0.000 1.245 150 Q HN 0.602 nan 8.270 nan 0.000 0.472 151 P HA 0.101 nan 4.420 nan 0.000 0.274 151 P C -0.349 176.930 177.300 -0.035 0.000 1.231 151 P CA -0.252 62.857 63.100 0.016 0.000 0.790 151 P CB 1.302 33.035 31.700 0.055 0.000 0.951 152 D N 0.236 120.642 120.400 0.010 0.000 2.144 152 D HA -0.005 4.636 4.640 0.001 0.000 0.199 152 D C 0.178 176.329 176.300 -0.248 0.000 0.984 152 D CA 1.505 55.453 54.000 -0.087 0.000 0.834 152 D CB -0.174 40.729 40.800 0.172 0.000 0.955 152 D HN 0.353 nan 8.370 nan 0.000 0.465 153 F N -0.365 119.552 119.950 -0.054 0.000 2.576 153 F HA 0.374 4.902 4.527 0.001 0.000 0.313 153 F C 0.181 175.982 175.800 0.001 0.000 1.078 153 F CA -1.097 56.901 58.000 -0.004 0.000 0.921 153 F CB 1.998 41.049 39.000 0.086 0.000 1.232 153 F HN -0.577 nan 8.300 nan 0.000 0.459 154 K N 1.100 121.604 120.400 0.172 0.000 2.164 154 K HA 0.566 4.886 4.320 0.001 0.000 0.258 154 K C -0.983 175.691 176.600 0.123 0.000 0.951 154 K CA -0.808 55.547 56.287 0.113 0.000 0.844 154 K CB 1.852 34.388 32.500 0.061 0.000 1.099 154 K HN 0.472 nan 8.250 nan 0.000 0.435 155 T N 3.415 118.032 114.554 0.104 0.000 2.770 155 T HA 0.427 4.778 4.350 0.001 0.000 0.297 155 T C -0.087 174.666 174.700 0.088 0.000 0.997 155 T CA -0.495 61.669 62.100 0.106 0.000 0.949 155 T CB 0.057 69.012 68.868 0.144 0.000 0.941 155 T HN 0.327 nan 8.240 nan 0.000 0.457 156 I N 3.676 124.288 120.570 0.070 0.000 2.433 156 I HA 0.396 4.566 4.170 0.001 0.000 0.292 156 I C -0.538 175.554 176.117 -0.042 0.000 1.001 156 I CA -1.231 60.080 61.300 0.018 0.000 1.119 156 I CB 1.981 39.977 38.000 -0.008 0.000 1.289 156 I HN 0.368 nan 8.210 nan 0.000 0.438 157 L N 6.834 127.978 121.223 -0.131 0.000 2.278 157 L HA 0.325 4.665 4.340 0.001 0.000 0.287 157 L C 0.279 176.902 176.870 -0.411 0.000 1.072 157 L CA 0.255 54.825 54.840 -0.451 0.000 0.819 157 L CB 0.239 42.059 42.059 -0.397 0.000 1.176 157 L HN 0.479 nan 8.230 nan 0.000 0.435 158 E N 2.868 122.781 120.200 -0.479 0.000 2.390 158 E HA 0.104 4.454 4.350 0.001 0.000 0.261 158 E C -0.111 176.264 176.600 -0.375 0.000 1.076 158 E CA -0.340 55.859 56.400 -0.334 0.000 0.905 158 E CB 0.563 30.096 29.700 -0.278 0.000 0.984 158 E HN 0.660 nan 8.360 nan 0.000 0.427 159 S N 3.913 119.461 115.700 -0.254 0.000 2.670 159 S HA 0.045 4.515 4.470 0.001 0.000 0.308 159 S C -1.639 172.801 174.600 -0.266 0.000 1.232 159 S CA -0.758 57.306 58.200 -0.228 0.000 1.126 159 S CB -0.337 62.779 63.200 -0.140 0.000 0.897 159 S HN 0.351 nan 8.310 nan 0.000 0.508 160 P HA 0.442 nan 4.420 nan 0.000 0.280 160 P C -0.188 177.029 177.300 -0.138 0.000 1.272 160 P CA -0.491 62.416 63.100 -0.322 0.000 0.819 160 P CB 1.255 32.596 31.700 -0.599 0.000 1.122 161 T N -3.292 111.216 114.554 -0.077 0.000 2.693 161 T HA 0.313 4.663 4.350 0.001 0.000 0.278 161 T C 0.527 175.244 174.700 0.028 0.000 0.994 161 T CA -0.477 61.613 62.100 -0.017 0.000 1.033 161 T CB 0.583 69.438 68.868 -0.021 0.000 1.342 161 T HN 0.399 nan 8.240 nan 0.000 0.538 162 D N -0.659 119.763 120.400 0.036 0.000 2.328 162 D HA 0.122 4.763 4.640 0.001 0.000 0.226 162 D C 0.918 177.251 176.300 0.054 0.000 1.066 162 D CA 0.046 54.080 54.000 0.055 0.000 0.861 162 D CB 0.120 40.945 40.800 0.042 0.000 0.912 162 D HN 0.364 nan 8.370 nan 0.000 0.521 163 K N -0.077 120.346 120.400 0.039 0.000 2.502 163 K HA 0.130 4.450 4.320 0.001 0.000 0.211 163 K C 0.457 177.079 176.600 0.036 0.000 1.259 163 K CA 0.201 56.514 56.287 0.043 0.000 0.983 163 K CB 1.571 34.090 32.500 0.032 0.000 1.054 163 K HN 0.378 nan 8.250 nan 0.000 0.572 164 K N -0.174 120.231 120.400 0.008 0.000 2.527 164 K HA 0.580 4.901 4.320 0.001 0.000 0.260 164 K C -1.260 175.285 176.600 -0.092 0.000 0.937 164 K CA -0.818 55.458 56.287 -0.018 0.000 0.826 164 K CB 2.590 35.075 32.500 -0.025 0.000 1.359 164 K HN -0.188 nan 8.250 nan 0.000 0.434 165 V N 0.052 119.887 119.914 -0.132 0.000 3.120 165 V HA 0.866 4.986 4.120 0.001 0.000 0.303 165 V C -1.384 174.497 176.094 -0.355 0.000 1.238 165 V CA 0.233 62.328 62.300 -0.340 0.000 1.008 165 V CB 2.150 33.748 31.823 -0.376 0.000 1.064 165 V HN 1.183 nan 8.190 nan 0.000 0.434 166 G N 3.369 111.796 108.800 -0.622 0.000 2.576 166 G HA2 0.600 4.560 3.960 0.001 0.000 0.290 166 G HA3 0.600 4.560 3.960 0.001 0.000 0.290 166 G C -2.116 172.384 174.900 -0.666 0.000 1.442 166 G CA -0.535 44.319 45.100 -0.409 0.000 0.792 166 G HN 0.723 nan 8.290 nan 0.000 0.491 167 W N 0.337 121.455 121.300 -0.305 0.000 2.950 167 W HA 0.609 5.269 4.660 0.001 0.000 0.340 167 W C -0.434 175.949 176.519 -0.226 0.000 1.139 167 W CA -0.814 56.273 57.345 -0.430 0.000 1.188 167 W CB 2.756 31.569 29.460 -1.078 0.000 1.426 167 W HN 0.708 nan 8.180 nan 0.000 0.531 168 K N 0.148 120.584 120.400 0.060 0.000 2.482 168 K HA 0.649 4.970 4.320 0.001 0.000 0.251 168 K C -1.674 174.977 176.600 0.085 0.000 0.936 168 K CA -0.806 55.528 56.287 0.078 0.000 0.791 168 K CB 2.055 34.578 32.500 0.039 0.000 1.213 168 K HN 0.138 nan 8.250 nan 0.000 0.428 169 V N 5.100 125.071 119.914 0.096 0.000 2.293 169 V HA 0.326 4.446 4.120 0.001 0.000 0.275 169 V C -0.050 176.228 176.094 0.306 0.000 1.021 169 V CA -0.680 61.665 62.300 0.075 0.000 0.815 169 V CB 0.376 31.976 31.823 -0.372 0.000 1.025 169 V HN 0.805 nan 8.190 nan 0.000 0.448 170 I N 1.326 122.076 120.570 0.299 0.000 2.525 170 I HA 0.637 4.807 4.170 0.001 0.000 0.301 170 I C -0.249 175.986 176.117 0.196 0.000 0.992 170 I CA -0.752 60.721 61.300 0.288 0.000 1.162 170 I CB 1.433 39.514 38.000 0.135 0.000 1.332 170 I HN 0.447 nan 8.210 nan 0.000 0.458 171 F N 5.178 125.040 119.950 -0.147 0.000 2.578 171 F HA 0.138 4.666 4.527 0.001 0.000 0.376 171 F C 0.841 176.500 175.800 -0.235 0.000 1.085 171 F CA 0.459 58.074 58.000 -0.640 0.000 1.260 171 F CB 0.564 39.447 39.000 -0.195 0.000 1.095 171 F HN 0.774 nan 8.300 nan 0.000 0.573 172 N N 2.894 121.035 118.700 -0.932 0.000 2.530 172 N HA 0.150 4.890 4.740 0.001 0.000 0.216 172 N C -1.215 173.928 175.510 -0.613 0.000 1.031 172 N CA 0.842 53.592 53.050 -0.500 0.000 1.063 172 N CB 0.105 38.397 38.487 -0.325 0.000 1.346 172 N HN 0.790 nan 8.380 nan 0.000 0.515 173 N N -1.020 117.170 118.700 -0.850 0.000 3.046 173 N HA 0.334 5.074 4.740 0.001 0.000 0.243 173 N C -1.637 173.622 175.510 -0.417 0.000 1.452 173 N CA -0.711 52.056 53.050 -0.472 0.000 0.882 173 N CB 1.559 39.966 38.487 -0.133 0.000 1.425 173 N HN 0.215 nan 8.380 nan 0.000 0.517 174 M N 0.544 120.115 119.600 -0.049 0.000 2.465 174 M HA 0.460 4.940 4.480 0.001 0.000 0.284 174 M C -1.792 174.556 176.300 0.079 0.000 1.212 174 M CA -0.851 54.477 55.300 0.045 0.000 0.910 174 M CB 2.129 34.873 32.600 0.241 0.000 1.725 174 M HN 0.409 nan 8.290 nan 0.000 0.477 175 V N 3.668 123.622 119.914 0.066 0.000 2.555 175 V HA 0.262 4.382 4.120 0.001 0.000 0.286 175 V C -0.019 176.171 176.094 0.160 0.000 1.044 175 V CA -0.367 61.979 62.300 0.077 0.000 1.026 175 V CB 1.025 32.877 31.823 0.049 0.000 0.981 175 V HN 0.753 nan 8.190 nan 0.000 0.480 176 N N 4.276 123.125 118.700 0.248 0.000 2.564 176 N HA 0.216 4.957 4.740 0.001 0.000 0.248 176 N C -0.095 175.575 175.510 0.266 0.000 0.986 176 N CA -0.378 52.822 53.050 0.250 0.000 0.921 176 N CB 0.748 39.405 38.487 0.282 0.000 1.136 176 N HN 0.752 nan 8.380 nan 0.000 0.509 177 Q N 2.700 122.620 119.800 0.201 0.000 2.439 177 Q HA -0.300 4.040 4.340 0.001 0.000 0.325 177 Q C -0.270 175.955 176.000 0.375 0.000 1.372 177 Q CA 0.932 56.870 55.803 0.225 0.000 0.909 177 Q CB -1.763 27.076 28.738 0.169 0.000 1.167 177 Q HN 0.896 nan 8.270 nan 0.000 0.418 178 N N -3.995 114.847 118.700 0.236 0.000 2.972 178 N HA -0.216 4.525 4.740 0.001 0.000 0.225 178 N C -0.581 174.970 175.510 0.068 0.000 0.883 178 N CA 1.336 54.456 53.050 0.117 0.000 1.010 178 N CB -0.672 37.840 38.487 0.042 0.000 1.052 178 N HN 0.498 nan 8.380 nan 0.000 0.598 179 W N 0.775 122.085 121.300 0.016 0.000 2.485 179 W HA 0.686 5.347 4.660 0.001 0.000 0.364 179 W C 1.203 177.609 176.519 -0.189 0.000 1.171 179 W CA 0.999 58.335 57.345 -0.015 0.000 1.304 179 W CB 0.201 29.733 29.460 0.119 0.000 1.335 179 W HN 0.235 nan 8.180 nan 0.000 0.643 180 G N 0.643 109.300 108.800 -0.239 0.000 2.513 180 G HA2 -0.162 3.798 3.960 0.001 0.000 0.227 180 G HA3 -0.162 3.798 3.960 0.001 0.000 0.227 180 G C -2.335 172.345 174.900 -0.367 0.000 1.176 180 G CA -0.626 43.988 45.100 -0.809 0.000 0.967 180 G HN 0.533 nan 8.290 nan 0.000 0.587 181 P HA 0.558 nan 4.420 nan 0.000 0.274 181 P C -1.250 175.819 177.300 -0.384 0.000 1.237 181 P CA 0.055 62.986 63.100 -0.283 0.000 0.793 181 P CB 0.479 32.099 31.700 -0.133 0.000 0.977 182 Y N 0.258 120.574 120.300 0.027 0.000 2.528 182 Y HA 0.423 4.974 4.550 0.001 0.000 0.335 182 Y C 0.848 176.797 175.900 0.083 0.000 1.093 182 Y CA -0.201 57.915 58.100 0.027 0.000 1.134 182 Y CB 1.292 39.719 38.460 -0.055 0.000 1.253 182 Y HN 0.435 nan 8.280 nan 0.000 0.478 183 D N -1.499 119.075 120.400 0.289 0.000 2.781 183 D HA 0.340 4.980 4.640 0.001 0.000 0.295 183 D C 0.292 176.762 176.300 0.283 0.000 1.143 183 D CA -0.882 53.333 54.000 0.358 0.000 1.076 183 D CB 0.640 41.598 40.800 0.264 0.000 1.444 183 D HN 0.361 nan 8.370 nan 0.000 0.567 184 R N -0.642 120.056 120.500 0.330 0.000 2.241 184 R HA -0.003 4.337 4.340 0.001 0.000 0.224 184 R C -0.087 176.358 176.300 0.242 0.000 1.101 184 R CA 1.040 57.312 56.100 0.286 0.000 0.995 184 R CB -0.151 30.329 30.300 0.299 0.000 0.870 184 R HN 0.455 nan 8.270 nan 0.000 0.463 185 D N -0.239 120.295 120.400 0.224 0.000 2.433 185 D HA 0.077 4.717 4.640 0.001 0.000 0.211 185 D C -0.204 176.257 176.300 0.267 0.000 1.114 185 D CA 0.108 54.232 54.000 0.206 0.000 0.837 185 D CB 0.567 41.455 40.800 0.147 0.000 0.984 185 D HN -0.096 nan 8.370 nan 0.000 0.505 186 S N 1.005 116.880 115.700 0.290 0.000 2.552 186 S HA 0.030 4.500 4.470 0.001 0.000 0.289 186 S C -0.343 174.514 174.600 0.428 0.000 1.304 186 S CA 0.060 58.459 58.200 0.333 0.000 1.063 186 S CB 0.928 64.353 63.200 0.375 0.000 0.848 186 S HN 0.307 nan 8.310 nan 0.000 0.499 187 W N 4.350 125.740 121.300 0.150 0.000 3.259 187 W HA 0.308 4.969 4.660 0.001 0.000 0.331 187 W C -1.482 175.110 176.519 0.122 0.000 1.144 187 W CA -0.585 56.832 57.345 0.121 0.000 1.227 187 W CB 1.428 30.943 29.460 0.092 0.000 1.371 187 W HN 0.594 nan 8.180 nan 0.000 0.491 188 N N 6.013 124.388 118.700 -0.542 0.000 2.314 188 N HA 0.347 5.087 4.740 0.001 0.000 0.294 188 N C -2.142 172.995 175.510 -0.622 0.000 1.029 188 N CA -1.630 51.222 53.050 -0.331 0.000 0.845 188 N CB 3.037 41.450 38.487 -0.124 0.000 1.321 188 N HN -0.005 nan 8.380 nan 0.000 0.481 189 P HA -0.124 nan 4.420 nan 0.000 0.216 189 P C 1.265 178.406 177.300 -0.264 0.000 1.153 189 P CA 0.969 63.992 63.100 -0.129 0.000 0.858 189 P CB 0.549 32.236 31.700 -0.022 0.000 0.789 190 V N -2.505 117.172 119.914 -0.395 0.000 2.426 190 V HA -0.132 3.988 4.120 0.001 0.000 0.242 190 V C 1.714 177.383 176.094 -0.708 0.000 1.036 190 V CA 1.599 63.537 62.300 -0.603 0.000 1.044 190 V CB -1.164 30.129 31.823 -0.882 0.000 0.688 190 V HN 0.013 nan 8.190 nan 0.000 0.462 191 Y N 0.572 120.681 120.300 -0.319 0.000 2.457 191 Y HA 0.536 5.086 4.550 0.001 0.000 0.263 191 Y C 1.669 177.287 175.900 -0.469 0.000 1.164 191 Y CA 0.098 58.002 58.100 -0.326 0.000 1.274 191 Y CB -0.362 37.950 38.460 -0.247 0.000 1.097 191 Y HN 0.313 nan 8.280 nan 0.000 0.523 192 G N 1.163 109.507 108.800 -0.761 0.000 2.550 192 G HA2 -0.363 3.597 3.960 0.001 0.000 0.277 192 G HA3 -0.363 3.597 3.960 0.001 0.000 0.277 192 G C -0.216 174.241 174.900 -0.739 0.000 1.190 192 G CA 0.032 44.254 45.100 -1.464 0.000 0.971 192 G HN 0.359 nan 8.290 nan 0.000 0.559 193 N N 1.604 120.179 118.700 -0.209 0.000 2.426 193 N HA 0.356 5.097 4.740 0.001 0.000 0.257 193 N C 0.916 176.444 175.510 0.030 0.000 1.002 193 N CA 0.036 53.135 53.050 0.082 0.000 0.942 193 N CB 1.048 39.751 38.487 0.360 0.000 1.112 193 N HN 0.611 nan 8.380 nan 0.000 0.499 194 Q N 3.594 123.230 119.800 -0.274 0.000 2.247 194 Q HA 0.137 4.478 4.340 0.001 0.000 0.205 194 Q C 1.631 177.215 176.000 -0.692 0.000 0.896 194 Q CA -0.285 55.240 55.803 -0.464 0.000 0.950 194 Q CB 0.615 28.914 28.738 -0.731 0.000 1.054 194 Q HN 0.635 nan 8.270 nan 0.000 0.482 195 L N -0.117 120.721 121.223 -0.641 0.000 2.011 195 L HA -0.243 4.097 4.340 0.001 0.000 0.225 195 L C 0.650 176.871 176.870 -1.081 0.000 1.084 195 L CA 1.755 56.033 54.840 -0.938 0.000 0.791 195 L CB 0.019 41.292 42.059 -1.310 0.000 0.898 195 L HN 0.320 nan 8.230 nan 0.000 0.440 196 F N -1.508 117.965 119.950 -0.794 0.000 2.791 196 F HA 0.289 4.816 4.527 0.001 0.000 0.308 196 F C 0.641 176.421 175.800 -0.033 0.000 1.138 196 F CA -0.387 57.363 58.000 -0.416 0.000 1.294 196 F CB -0.177 38.510 39.000 -0.523 0.000 0.975 196 F HN -0.004 nan 8.300 nan 0.000 0.512 197 M N 1.455 121.082 119.600 0.044 0.000 2.188 197 M HA 0.122 4.603 4.480 0.001 0.000 0.354 197 M C 1.373 177.607 176.300 -0.110 0.000 1.342 197 M CA 0.140 55.433 55.300 -0.011 0.000 1.117 197 M CB 1.067 33.612 32.600 -0.092 0.000 1.670 197 M HN 0.265 nan 8.290 nan 0.000 0.466 198 K N 2.784 123.094 120.400 -0.150 0.000 2.021 198 K HA 0.007 4.327 4.320 0.001 0.000 0.205 198 K C 0.313 176.809 176.600 -0.173 0.000 1.047 198 K CA 1.544 57.752 56.287 -0.132 0.000 0.943 198 K CB 0.222 32.645 32.500 -0.128 0.000 0.725 198 K HN 0.839 nan 8.250 nan 0.000 0.439 199 T N -2.560 111.865 114.554 -0.215 0.000 2.907 199 T HA 0.402 4.752 4.350 0.001 0.000 0.292 199 T C 0.431 175.088 174.700 -0.071 0.000 1.043 199 T CA -0.970 61.047 62.100 -0.138 0.000 1.003 199 T CB 2.082 70.924 68.868 -0.044 0.000 1.084 199 T HN 0.111 nan 8.240 nan 0.000 0.483 200 R N 0.613 121.071 120.500 -0.069 0.000 2.173 200 R HA 0.213 4.553 4.340 0.001 0.000 0.208 200 R C 0.532 177.037 176.300 0.342 0.000 1.035 200 R CA 0.658 56.736 56.100 -0.038 0.000 1.004 200 R CB -0.020 29.963 30.300 -0.530 0.000 0.917 200 R HN 0.600 nan 8.270 nan 0.000 0.462 201 N N -0.678 118.227 118.700 0.343 0.000 2.184 201 N HA 0.098 4.839 4.740 0.001 0.000 0.234 201 N C -0.257 175.503 175.510 0.417 0.000 1.282 201 N CA -0.096 53.205 53.050 0.417 0.000 0.877 201 N CB 1.550 40.182 38.487 0.241 0.000 1.184 201 N HN 0.080 nan 8.380 nan 0.000 0.510 202 G N 0.338 109.405 108.800 0.446 0.000 2.484 202 G HA2 0.112 4.073 3.960 0.001 0.000 0.235 202 G HA3 0.112 4.073 3.960 0.001 0.000 0.235 202 G C 0.862 175.904 174.900 0.236 0.000 1.282 202 G CA -0.072 45.197 45.100 0.282 0.000 0.857 202 G HN 0.263 nan 8.290 nan 0.000 0.571 203 S N 0.844 116.560 115.700 0.027 0.000 2.634 203 S HA 0.191 4.661 4.470 0.001 0.000 0.221 203 S C 0.883 175.435 174.600 -0.079 0.000 0.952 203 S CA -0.317 57.797 58.200 -0.143 0.000 0.930 203 S CB -0.315 62.803 63.200 -0.138 0.000 0.780 203 S HN 0.471 nan 8.310 nan 0.000 0.498 204 M N 1.842 121.461 119.600 0.031 0.000 2.159 204 M HA 0.401 4.881 4.480 0.001 0.000 0.293 204 M C 0.214 176.556 176.300 0.070 0.000 1.186 204 M CA -0.685 54.621 55.300 0.010 0.000 1.073 204 M CB 0.020 32.603 32.600 -0.027 0.000 1.419 204 M HN 0.132 nan 8.290 nan 0.000 0.490 205 K N 0.294 120.705 120.400 0.018 0.000 2.168 205 K HA 0.583 4.903 4.320 0.001 0.000 0.258 205 K C 0.668 177.258 176.600 -0.017 0.000 1.010 205 K CA -0.163 56.157 56.287 0.055 0.000 0.929 205 K CB 0.395 32.906 32.500 0.018 0.000 0.998 205 K HN 0.698 nan 8.250 nan 0.000 0.479 206 A N 2.231 125.085 122.820 0.057 0.000 1.892 206 A HA -0.235 4.085 4.320 0.001 0.000 0.218 206 A C 2.359 179.714 177.584 -0.381 0.000 1.188 206 A CA 2.296 54.177 52.037 -0.260 0.000 0.631 206 A CB -1.314 17.724 19.000 0.064 0.000 0.822 206 A HN 0.939 nan 8.150 nan 0.000 0.447 207 A N -0.956 121.814 122.820 -0.083 0.000 2.131 207 A HA -0.127 4.194 4.320 0.001 0.000 0.220 207 A C 1.361 178.968 177.584 0.039 0.000 1.158 207 A CA 1.789 53.874 52.037 0.079 0.000 0.665 207 A CB -0.364 18.693 19.000 0.095 0.000 0.795 207 A HN 0.439 nan 8.150 nan 0.000 0.460 208 D N -1.378 118.956 120.400 -0.110 0.000 2.363 208 D HA 0.052 4.692 4.640 0.001 0.000 0.214 208 D C 0.581 176.753 176.300 -0.213 0.000 1.093 208 D CA 0.164 54.108 54.000 -0.092 0.000 0.837 208 D CB 0.004 40.763 40.800 -0.068 0.000 0.948 208 D HN 0.394 nan 8.370 nan 0.000 0.507 209 N N -0.135 118.277 118.700 -0.480 0.000 2.321 209 N HA 0.063 4.803 4.740 0.001 0.000 0.242 209 N C -1.024 174.137 175.510 -0.581 0.000 1.141 209 N CA -0.164 52.503 53.050 -0.638 0.000 0.864 209 N CB -0.011 37.771 38.487 -1.176 0.000 1.100 209 N HN -0.176 nan 8.380 nan 0.000 0.510 210 F N 0.297 120.183 119.950 -0.107 0.000 2.425 210 F HA 0.385 4.912 4.527 0.001 0.000 0.331 210 F C 0.465 176.297 175.800 0.053 0.000 1.085 210 F CA -1.209 56.798 58.000 0.011 0.000 1.028 210 F CB 0.686 39.701 39.000 0.026 0.000 1.177 210 F HN -0.121 nan 8.300 nan 0.000 0.487 211 L N 3.100 124.520 121.223 0.329 0.000 2.559 211 L HA 0.008 4.349 4.340 0.001 0.000 0.282 211 L C 0.330 177.318 176.870 0.197 0.000 1.232 211 L CA 0.173 55.144 54.840 0.218 0.000 0.885 211 L CB -0.170 42.038 42.059 0.247 0.000 1.131 211 L HN 0.506 nan 8.230 nan 0.000 0.498 212 D N 7.042 127.501 120.400 0.098 0.000 2.458 212 D HA 0.018 4.658 4.640 0.001 0.000 0.243 212 D C -1.654 174.621 176.300 -0.042 0.000 1.146 212 D CA -1.396 52.636 54.000 0.054 0.000 0.877 212 D CB 1.321 42.140 40.800 0.031 0.000 1.176 212 D HN 0.441 nan 8.370 nan 0.000 0.461 213 P HA -0.148 nan 4.420 nan 0.000 0.219 213 P C 0.659 177.851 177.300 -0.180 0.000 1.146 213 P CA 0.721 63.607 63.100 -0.357 0.000 0.808 213 P CB 0.385 31.899 31.700 -0.309 0.000 0.779 214 N N 0.303 118.956 118.700 -0.078 0.000 2.453 214 N HA -0.085 4.656 4.740 0.001 0.000 0.183 214 N C 1.285 176.783 175.510 -0.020 0.000 1.041 214 N CA 0.942 53.969 53.050 -0.038 0.000 0.900 214 N CB -0.351 38.128 38.487 -0.014 0.000 0.961 214 N HN 0.347 nan 8.380 nan 0.000 0.443 215 K N -0.374 120.015 120.400 -0.018 0.000 2.397 215 K HA 0.341 4.661 4.320 0.001 0.000 0.202 215 K C -0.027 176.592 176.600 0.031 0.000 1.022 215 K CA -0.204 56.093 56.287 0.017 0.000 1.141 215 K CB 0.904 33.425 32.500 0.035 0.000 0.857 215 K HN 0.035 nan 8.250 nan 0.000 0.514 216 A N 0.628 123.442 122.820 -0.009 0.000 2.437 216 A HA 0.410 4.730 4.320 0.001 0.000 0.292 216 A C -0.432 177.187 177.584 0.059 0.000 1.173 216 A CA -0.596 51.462 52.037 0.034 0.000 0.785 216 A CB 1.277 20.237 19.000 -0.067 0.000 1.351 216 A HN 0.044 nan 8.150 nan 0.000 0.431 217 S N 0.146 115.950 115.700 0.173 0.000 2.563 217 S HA 0.094 4.565 4.470 0.001 0.000 0.294 217 S C 1.561 176.249 174.600 0.146 0.000 1.279 217 S CA 0.358 58.693 58.200 0.226 0.000 1.069 217 S CB 0.087 63.568 63.200 0.468 0.000 0.828 217 S HN 1.743 nan 8.310 nan 0.000 0.497 218 S N 5.078 120.834 115.700 0.093 0.000 2.442 218 S HA -0.110 4.360 4.470 0.001 0.000 0.236 218 S C 1.579 176.215 174.600 0.060 0.000 1.007 218 S CA 0.868 59.094 58.200 0.044 0.000 0.965 218 S CB -0.434 62.778 63.200 0.019 0.000 0.773 218 S HN 0.659 nan 8.310 nan 0.000 0.504 219 L N 1.054 122.328 121.223 0.084 0.000 2.201 219 L HA 0.169 4.510 4.340 0.001 0.000 0.212 219 L C 2.377 179.417 176.870 0.282 0.000 1.105 219 L CA 1.112 55.975 54.840 0.039 0.000 0.775 219 L CB -0.738 41.145 42.059 -0.293 0.000 0.913 219 L HN 0.339 nan 8.230 nan 0.000 0.440 220 L N -1.453 119.978 121.223 0.347 0.000 2.131 220 L HA -0.197 4.143 4.340 0.001 0.000 0.210 220 L C 2.367 179.409 176.870 0.287 0.000 1.092 220 L CA 1.482 56.565 54.840 0.405 0.000 0.759 220 L CB -0.513 41.707 42.059 0.269 0.000 0.903 220 L HN 0.464 nan 8.230 nan 0.000 0.435 221 S N -2.737 113.043 115.700 0.132 0.000 2.783 221 S HA 0.029 4.500 4.470 0.001 0.000 0.205 221 S C 1.936 176.605 174.600 0.115 0.000 0.910 221 S CA 0.359 58.628 58.200 0.116 0.000 0.861 221 S CB -0.081 63.117 63.200 -0.004 0.000 0.830 221 S HN 0.102 nan 8.310 nan 0.000 0.630 222 S N 1.315 117.052 115.700 0.061 0.000 2.399 222 S HA 0.409 4.880 4.470 0.001 0.000 0.231 222 S C 1.145 175.772 174.600 0.045 0.000 1.022 222 S CA 0.945 59.170 58.200 0.041 0.000 0.983 222 S CB -0.969 62.234 63.200 0.004 0.000 0.803 222 S HN 1.337 nan 8.310 nan 0.000 0.480 223 G N 0.335 109.166 108.800 0.052 0.000 2.462 223 G HA2 0.034 3.994 3.960 0.001 0.000 0.685 223 G HA3 0.034 3.994 3.960 0.001 0.000 0.685 223 G C -1.134 173.645 174.900 -0.201 0.000 1.295 223 G CA -0.702 44.391 45.100 -0.012 0.000 0.941 223 G HN 0.278 nan 8.290 nan 0.000 0.554 224 F N 0.952 120.505 119.950 -0.662 0.000 2.469 224 F HA 0.767 5.295 4.527 0.001 0.000 0.332 224 F C 0.204 175.733 175.800 -0.452 0.000 1.103 224 F CA -0.719 56.837 58.000 -0.740 0.000 0.979 224 F CB 2.314 40.467 39.000 -1.412 0.000 1.137 224 F HN 0.485 nan 8.300 nan 0.000 0.463 225 S N 7.528 122.412 115.700 -1.361 0.000 2.461 225 S HA 0.413 4.883 4.470 0.001 0.000 0.322 225 S C -2.593 171.074 174.600 -1.554 0.000 1.063 225 S CA -1.157 56.407 58.200 -1.061 0.000 1.120 225 S CB 0.873 63.726 63.200 -0.577 0.000 0.968 225 S HN 0.402 nan 8.310 nan 0.000 0.467 226 P HA 0.212 nan 4.420 nan 0.000 0.269 226 P C -0.480 176.194 177.300 -1.042 0.000 1.209 226 P CA 0.019 62.367 63.100 -1.253 0.000 0.776 226 P CB 0.409 31.619 31.700 -0.816 0.000 0.876 227 D N 2.193 121.823 120.400 -1.284 0.000 2.978 227 D HA 0.232 4.872 4.640 0.001 0.000 0.268 227 D C -1.430 174.537 176.300 -0.554 0.000 1.252 227 D CA -0.214 53.390 54.000 -0.660 0.000 0.771 227 D CB -0.447 40.116 40.800 -0.395 0.000 1.361 227 D HN 0.121 nan 8.370 nan 0.000 0.558 228 F N 0.588 120.300 119.950 -0.395 0.000 2.492 228 F HA 0.809 5.336 4.527 0.001 0.000 0.327 228 F C 0.717 176.328 175.800 -0.315 0.000 1.079 228 F CA -1.378 56.213 58.000 -0.682 0.000 0.967 228 F CB 1.969 39.995 39.000 -1.623 0.000 1.169 228 F HN 0.061 nan 8.300 nan 0.000 0.472 229 A N 1.265 124.147 122.820 0.104 0.000 2.355 229 A HA 0.801 5.121 4.320 0.001 0.000 0.317 229 A C -0.876 176.971 177.584 0.438 0.000 1.094 229 A CA -0.574 51.609 52.037 0.243 0.000 0.764 229 A CB 1.367 20.510 19.000 0.239 0.000 1.230 229 A HN 0.680 nan 8.150 nan 0.000 0.448 230 T N 1.522 116.294 114.554 0.363 0.000 2.848 230 T HA 0.526 4.876 4.350 0.001 0.000 0.285 230 T C -0.794 174.042 174.700 0.227 0.000 0.995 230 T CA -0.321 62.010 62.100 0.385 0.000 0.970 230 T CB 1.388 70.481 68.868 0.375 0.000 0.976 230 T HN 0.471 nan 8.240 nan 0.000 0.441 231 V N 4.881 124.912 119.914 0.194 0.000 2.370 231 V HA 0.532 4.652 4.120 0.001 0.000 0.283 231 V C -0.266 175.916 176.094 0.147 0.000 1.023 231 V CA -0.705 61.675 62.300 0.132 0.000 0.857 231 V CB 1.153 33.026 31.823 0.084 0.000 0.985 231 V HN 0.774 nan 8.190 nan 0.000 0.443 232 I N 4.487 125.163 120.570 0.176 0.000 2.433 232 I HA 0.529 4.699 4.170 0.001 0.000 0.292 232 I C 0.329 176.613 176.117 0.278 0.000 1.001 232 I CA -0.305 61.135 61.300 0.234 0.000 1.119 232 I CB 2.414 40.594 38.000 0.299 0.000 1.289 232 I HN 0.697 nan 8.210 nan 0.000 0.438 233 T N 3.099 117.737 114.554 0.140 0.000 2.888 233 T HA 0.786 5.136 4.350 0.001 0.000 0.284 233 T C -0.585 173.978 174.700 -0.227 0.000 1.017 233 T CA -0.776 61.331 62.100 0.011 0.000 1.022 233 T CB 2.126 70.996 68.868 0.004 0.000 1.013 233 T HN 0.442 nan 8.240 nan 0.000 0.465 234 M N 2.558 121.876 119.600 -0.470 0.000 2.271 234 M HA 0.371 4.852 4.480 0.001 0.000 0.285 234 M C -1.406 174.633 176.300 -0.435 0.000 1.059 234 M CA -0.654 54.223 55.300 -0.705 0.000 0.940 234 M CB 2.051 33.586 32.600 -1.776 0.000 1.636 234 M HN 0.789 nan 8.290 nan 0.000 0.460 235 D N 3.152 123.370 120.400 -0.302 0.000 2.425 235 D HA 0.154 4.794 4.640 0.001 0.000 0.247 235 D C 0.461 176.648 176.300 -0.188 0.000 1.147 235 D CA 0.286 54.168 54.000 -0.197 0.000 0.879 235 D CB 1.152 41.867 40.800 -0.142 0.000 1.179 235 D HN 0.751 nan 8.370 nan 0.000 0.456 236 R N 2.536 122.960 120.500 -0.126 0.000 2.237 236 R HA -0.068 4.272 4.340 0.001 0.000 0.219 236 R C 1.434 177.695 176.300 -0.064 0.000 1.080 236 R CA 0.808 56.858 56.100 -0.083 0.000 0.995 236 R CB 0.327 30.602 30.300 -0.042 0.000 0.875 236 R HN 0.367 nan 8.270 nan 0.000 0.462 237 K N 0.275 120.634 120.400 -0.068 0.000 2.367 237 K HA 0.184 4.504 4.320 0.001 0.000 0.194 237 K C 0.363 176.932 176.600 -0.051 0.000 1.027 237 K CA -0.093 56.164 56.287 -0.049 0.000 1.075 237 K CB 0.772 33.246 32.500 -0.042 0.000 0.845 237 K HN 0.035 nan 8.250 nan 0.000 0.529 238 A N 1.430 124.205 122.820 -0.075 0.000 2.540 238 A HA -0.022 4.298 4.320 0.001 0.000 0.239 238 A C 1.465 179.025 177.584 -0.040 0.000 1.061 238 A CA 0.301 52.298 52.037 -0.067 0.000 0.758 238 A CB 0.546 19.484 19.000 -0.104 0.000 0.991 238 A HN 0.211 nan 8.150 nan 0.000 0.502 239 S N 1.760 117.446 115.700 -0.023 0.000 2.359 239 S HA -0.169 4.301 4.470 0.001 0.000 0.222 239 S C 1.163 175.766 174.600 0.005 0.000 1.038 239 S CA 1.813 60.009 58.200 -0.008 0.000 1.051 239 S CB -0.303 62.895 63.200 -0.003 0.000 0.944 239 S HN 0.738 nan 8.310 nan 0.000 0.433 240 K N 1.233 121.639 120.400 0.010 0.000 2.312 240 K HA 0.141 4.461 4.320 0.001 0.000 0.287 240 K C -0.182 176.449 176.600 0.052 0.000 1.062 240 K CA -0.162 56.147 56.287 0.036 0.000 0.934 240 K CB 0.471 32.996 32.500 0.042 0.000 1.027 240 K HN 0.235 nan 8.250 nan 0.000 0.478 241 Q N 3.218 123.075 119.800 0.095 0.000 2.206 241 Q HA 0.132 4.472 4.340 0.001 0.000 0.265 241 Q C -0.900 175.305 176.000 0.343 0.000 0.866 241 Q CA 0.098 56.007 55.803 0.177 0.000 1.073 241 Q CB 1.155 29.973 28.738 0.133 0.000 1.165 241 Q HN 0.630 nan 8.270 nan 0.000 0.465 242 Q N -0.022 119.948 119.800 0.283 0.000 2.305 242 Q HA 0.515 4.855 4.340 0.001 0.000 0.271 242 Q C -1.028 175.124 176.000 0.254 0.000 1.046 242 Q CA -0.272 55.675 55.803 0.240 0.000 0.798 242 Q CB 2.473 31.282 28.738 0.118 0.000 1.286 242 Q HN -0.083 nan 8.270 nan 0.000 0.435 243 T N 1.813 116.517 114.554 0.251 0.000 2.886 243 T HA 0.427 4.778 4.350 0.001 0.000 0.292 243 T C -0.686 174.093 174.700 0.131 0.000 1.012 243 T CA -0.855 61.388 62.100 0.237 0.000 0.982 243 T CB 0.948 70.070 68.868 0.423 0.000 1.018 243 T HN 0.367 nan 8.240 nan 0.000 0.451 244 N N 2.121 120.889 118.700 0.113 0.000 2.487 244 N HA 0.636 5.376 4.740 0.001 0.000 0.292 244 N C -0.947 174.627 175.510 0.107 0.000 1.108 244 N CA -0.456 52.649 53.050 0.091 0.000 0.956 244 N CB 1.938 40.468 38.487 0.071 0.000 1.176 244 N HN 0.620 nan 8.380 nan 0.000 0.484 245 I N 0.477 121.121 120.570 0.122 0.000 2.656 245 I HA 0.238 4.408 4.170 0.001 0.000 0.292 245 I C -1.430 174.799 176.117 0.185 0.000 1.144 245 I CA -0.694 60.689 61.300 0.138 0.000 1.038 245 I CB 1.871 39.940 38.000 0.116 0.000 1.244 245 I HN 0.249 nan 8.210 nan 0.000 0.420 246 D N 7.080 127.575 120.400 0.159 0.000 2.233 246 D HA 0.400 5.040 4.640 0.001 0.000 0.240 246 D C -0.775 175.650 176.300 0.210 0.000 1.074 246 D CA -0.070 54.032 54.000 0.171 0.000 0.838 246 D CB 2.651 43.518 40.800 0.112 0.000 1.124 246 D HN 0.115 nan 8.370 nan 0.000 0.475 247 V N 3.434 123.517 119.914 0.281 0.000 2.448 247 V HA 0.404 4.525 4.120 0.001 0.000 0.295 247 V C -0.137 176.140 176.094 0.304 0.000 1.025 247 V CA -0.716 61.771 62.300 0.312 0.000 0.859 247 V CB 1.516 33.562 31.823 0.372 0.000 0.988 247 V HN 0.325 nan 8.190 nan 0.000 0.431 248 I N 5.129 125.893 120.570 0.323 0.000 2.436 248 I HA 0.450 4.620 4.170 0.001 0.000 0.289 248 I C -0.627 175.763 176.117 0.455 0.000 1.010 248 I CA -0.367 61.120 61.300 0.311 0.000 1.098 248 I CB 1.445 39.562 38.000 0.195 0.000 1.266 248 I HN 0.447 nan 8.210 nan 0.000 0.434 249 Y N 4.199 124.586 120.300 0.145 0.000 2.360 249 Y HA 0.627 5.178 4.550 0.001 0.000 0.337 249 Y C 0.274 176.263 175.900 0.148 0.000 1.039 249 Y CA -0.572 57.630 58.100 0.170 0.000 1.109 249 Y CB 1.790 40.340 38.460 0.150 0.000 1.201 249 Y HN 0.514 nan 8.280 nan 0.000 0.458 250 E N 2.928 123.288 120.200 0.266 0.000 2.356 250 E HA 0.404 4.755 4.350 0.001 0.000 0.275 250 E C -1.604 175.103 176.600 0.177 0.000 0.904 250 E CA -1.082 55.431 56.400 0.188 0.000 0.757 250 E CB 2.174 31.953 29.700 0.133 0.000 1.232 250 E HN 0.615 nan 8.360 nan 0.000 0.442 251 R N 2.968 123.534 120.500 0.109 0.000 2.532 251 R HA 0.472 4.812 4.340 0.001 0.000 0.297 251 R C -1.807 174.467 176.300 -0.043 0.000 0.984 251 R CA -0.541 55.569 56.100 0.018 0.000 0.884 251 R CB 1.601 31.935 30.300 0.055 0.000 1.182 251 R HN 0.258 nan 8.270 nan 0.000 0.442 252 V N 5.136 124.974 119.914 -0.127 0.000 2.398 252 V HA 0.519 4.639 4.120 0.001 0.000 0.286 252 V C 0.028 176.003 176.094 -0.199 0.000 1.026 252 V CA -0.686 61.542 62.300 -0.119 0.000 0.868 252 V CB 1.551 33.302 31.823 -0.119 0.000 0.982 252 V HN 0.733 nan 8.190 nan 0.000 0.443 253 R N 2.431 122.855 120.500 -0.126 0.000 2.589 253 R HA 0.568 4.909 4.340 0.001 0.000 0.293 253 R C -1.319 174.825 176.300 -0.260 0.000 0.963 253 R CA -0.856 55.139 56.100 -0.175 0.000 0.905 253 R CB 1.854 32.186 30.300 0.055 0.000 1.144 253 R HN 0.629 nan 8.270 nan 0.000 0.459 254 D N 0.245 120.269 120.400 -0.626 0.000 2.332 254 D HA 0.147 4.788 4.640 0.001 0.000 0.252 254 D C -0.916 175.265 176.300 -0.200 0.000 1.050 254 D CA -0.096 53.561 54.000 -0.572 0.000 0.970 254 D CB 1.144 41.379 40.800 -0.942 0.000 1.141 254 D HN 0.295 nan 8.370 nan 0.000 0.485 255 D N 0.412 120.802 120.400 -0.016 0.000 2.453 255 D HA 0.131 4.771 4.640 0.001 0.000 0.238 255 D C -1.601 174.953 176.300 0.424 0.000 1.088 255 D CA -0.542 53.579 54.000 0.202 0.000 0.854 255 D CB 0.038 40.778 40.800 -0.101 0.000 1.076 255 D HN 0.249 nan 8.370 nan 0.000 0.533 256 Y N 3.172 123.751 120.300 0.466 0.000 2.335 256 Y HA 0.370 4.921 4.550 0.001 0.000 0.339 256 Y C -0.484 175.670 175.900 0.423 0.000 0.987 256 Y CA -0.407 57.962 58.100 0.449 0.000 1.140 256 Y CB 0.753 39.505 38.460 0.487 0.000 1.173 256 Y HN 0.271 nan 8.280 nan 0.000 0.486 257 Q N 6.386 126.169 119.800 -0.029 0.000 2.342 257 Q HA 0.588 4.929 4.340 0.001 0.000 0.267 257 Q C -1.444 174.537 176.000 -0.031 0.000 1.038 257 Q CA -0.980 54.885 55.803 0.103 0.000 0.832 257 Q CB 2.961 31.800 28.738 0.168 0.000 1.323 257 Q HN 0.684 nan 8.270 nan 0.000 0.448 258 L N 2.767 124.069 121.223 0.132 0.000 2.342 258 L HA 0.615 4.956 4.340 0.001 0.000 0.271 258 L C -0.609 176.480 176.870 0.366 0.000 1.008 258 L CA -0.922 53.982 54.840 0.107 0.000 0.818 258 L CB 1.576 43.499 42.059 -0.226 0.000 1.296 258 L HN 0.738 nan 8.230 nan 0.000 0.427 259 H N 0.604 119.889 119.070 0.359 0.000 3.038 259 H HA 0.140 4.697 4.556 0.001 0.000 0.362 259 H C -2.039 173.457 175.328 0.280 0.000 1.167 259 H CA -0.860 55.395 56.048 0.345 0.000 1.197 259 H CB 1.215 31.078 29.762 0.169 0.000 1.840 259 H HN 0.762 nan 8.280 nan 0.000 0.540 260 W N 5.251 126.424 121.300 -0.212 0.000 2.287 260 W HA 0.188 4.849 4.660 0.001 0.000 0.313 260 W C -0.055 176.271 176.519 -0.321 0.000 1.267 260 W CA 0.162 57.118 57.345 -0.647 0.000 1.201 260 W CB 1.436 30.424 29.460 -0.787 0.000 1.196 260 W HN 0.831 nan 8.180 nan 0.000 0.536 261 T N 1.084 115.088 114.554 -0.916 0.000 3.244 261 T HA 0.109 4.459 4.350 0.001 0.000 0.254 261 T C 0.814 175.092 174.700 -0.704 0.000 1.024 261 T CA 0.292 62.029 62.100 -0.606 0.000 0.920 261 T CB -0.070 68.487 68.868 -0.518 0.000 1.042 261 T HN 0.547 nan 8.240 nan 0.000 0.572 262 S N -0.747 114.323 115.700 -1.050 0.000 2.929 262 S HA -0.215 4.255 4.470 0.001 0.000 0.271 262 S C 1.085 175.370 174.600 -0.524 0.000 1.295 262 S CA 1.614 59.550 58.200 -0.441 0.000 1.277 262 S CB -2.071 61.041 63.200 -0.147 0.000 1.557 262 S HN 0.863 nan 8.310 nan 0.000 0.666 263 T N -0.219 113.664 114.554 -1.118 0.000 3.151 263 T HA 0.264 4.614 4.350 0.001 0.000 0.257 263 T C -0.316 173.774 174.700 -1.017 0.000 0.872 263 T CA 0.886 62.548 62.100 -0.729 0.000 0.873 263 T CB 0.124 68.737 68.868 -0.426 0.000 1.272 263 T HN 0.767 nan 8.240 nan 0.000 0.543 264 N N -1.078 116.685 118.700 -1.562 0.000 3.227 264 N HA 0.174 4.914 4.740 0.001 0.000 0.241 264 N C -1.693 173.267 175.510 -0.917 0.000 1.480 264 N CA -0.810 51.624 53.050 -1.026 0.000 0.886 264 N CB 0.057 38.376 38.487 -0.280 0.000 1.406 264 N HN 0.220 nan 8.380 nan 0.000 0.514 265 W N 0.646 121.879 121.300 -0.112 0.000 2.261 265 W HA 0.488 5.148 4.660 0.000 0.000 0.323 265 W C 0.597 177.022 176.519 -0.157 0.000 1.243 265 W CA -0.168 57.137 57.345 -0.066 0.000 1.210 265 W CB 0.936 30.411 29.460 0.025 0.000 1.149 265 W HN 0.389 nan 8.180 nan 0.000 0.562 266 K N 1.908 122.272 120.400 -0.060 0.000 2.507 266 K HA 0.602 4.923 4.320 0.001 0.000 0.251 266 K C -0.330 176.228 176.600 -0.071 0.000 0.943 266 K CA -0.600 55.579 56.287 -0.181 0.000 0.794 266 K CB 1.272 33.533 32.500 -0.397 0.000 1.188 266 K HN 0.642 nan 8.250 nan 0.000 0.428 267 G N 1.102 109.877 108.800 -0.041 0.000 2.454 267 G HA2 0.615 4.575 3.960 0.001 0.000 0.329 267 G HA3 0.615 4.575 3.960 0.001 0.000 0.329 267 G C -0.881 174.048 174.900 0.049 0.000 1.177 267 G CA -0.568 44.473 45.100 -0.097 0.000 0.951 267 G HN 0.559 nan 8.290 nan 0.000 0.485 268 T N -1.549 113.009 114.554 0.007 0.000 2.916 268 T HA 0.600 4.951 4.350 0.001 0.000 0.305 268 T C -1.020 173.792 174.700 0.187 0.000 1.119 268 T CA -1.001 61.244 62.100 0.242 0.000 1.008 268 T CB 2.222 71.243 68.868 0.256 0.000 1.129 268 T HN 0.498 nan 8.240 nan 0.000 0.480 269 N N 0.473 119.358 118.700 0.308 0.000 2.314 269 N HA 0.580 5.320 4.740 0.001 0.000 0.294 269 N C -1.334 174.302 175.510 0.210 0.000 1.029 269 N CA -0.357 52.912 53.050 0.365 0.000 0.845 269 N CB 2.160 40.942 38.487 0.492 0.000 1.321 269 N HN 0.729 nan 8.380 nan 0.000 0.481 270 T N 2.889 117.531 114.554 0.145 0.000 2.770 270 T HA 0.336 4.686 4.350 0.001 0.000 0.283 270 T C -0.348 174.318 174.700 -0.057 0.000 0.988 270 T CA -0.588 61.516 62.100 0.007 0.000 0.957 270 T CB 0.517 69.341 68.868 -0.074 0.000 0.930 270 T HN 0.330 nan 8.240 nan 0.000 0.443 271 K N 2.438 122.799 120.400 -0.064 0.000 2.270 271 K HA 0.204 4.524 4.320 0.001 0.000 0.276 271 K C -0.139 176.352 176.600 -0.182 0.000 1.023 271 K CA -0.600 55.621 56.287 -0.111 0.000 0.955 271 K CB 0.379 32.845 32.500 -0.057 0.000 0.975 271 K HN 0.546 nan 8.250 nan 0.000 0.471 272 D N 1.782 122.050 120.400 -0.221 0.000 2.686 272 D HA -0.185 4.456 4.640 0.001 0.000 0.235 272 D C 0.735 176.864 176.300 -0.285 0.000 1.160 272 D CA 0.719 54.589 54.000 -0.215 0.000 0.645 272 D CB -0.440 40.273 40.800 -0.146 0.000 1.039 272 D HN 0.476 nan 8.370 nan 0.000 0.423 273 K N -1.031 119.101 120.400 -0.445 0.000 2.057 273 K HA -0.064 4.257 4.320 0.001 0.000 0.206 273 K C 0.585 176.686 176.600 -0.833 0.000 1.050 273 K CA 1.190 56.988 56.287 -0.816 0.000 0.935 273 K CB 0.225 31.851 32.500 -1.456 0.000 0.715 273 K HN 0.428 nan 8.250 nan 0.000 0.439 274 W N 0.136 121.336 121.300 -0.166 0.000 2.936 274 W HA 0.294 4.954 4.660 0.001 0.000 0.338 274 W C -0.811 175.633 176.519 -0.125 0.000 1.121 274 W CA -0.657 56.605 57.345 -0.139 0.000 1.209 274 W CB 1.251 30.615 29.460 -0.160 0.000 1.420 274 W HN -0.324 nan 8.180 nan 0.000 0.516 275 T N 2.077 116.714 114.554 0.137 0.000 2.881 275 T HA 0.209 4.559 4.350 0.001 0.000 0.291 275 T C -0.899 173.841 174.700 0.067 0.000 0.990 275 T CA -0.582 61.555 62.100 0.062 0.000 0.976 275 T CB 1.556 70.440 68.868 0.026 0.000 0.970 275 T HN 0.084 nan 8.240 nan 0.000 0.438 276 D N 2.920 123.353 120.400 0.055 0.000 2.373 276 D HA 0.259 4.899 4.640 0.001 0.000 0.227 276 D C 0.051 176.391 176.300 0.068 0.000 1.091 276 D CA -0.420 53.610 54.000 0.051 0.000 0.840 276 D CB 1.552 42.376 40.800 0.040 0.000 1.060 276 D HN 0.295 nan 8.370 nan 0.000 0.502 277 R N 1.174 121.711 120.500 0.062 0.000 2.387 277 R HA 0.402 4.743 4.340 0.001 0.000 0.314 277 R C -0.947 175.395 176.300 0.071 0.000 0.958 277 R CA -0.503 55.644 56.100 0.077 0.000 0.846 277 R CB 1.165 31.503 30.300 0.063 0.000 1.147 277 R HN 0.242 nan 8.270 nan 0.000 0.447 278 S N 2.504 118.264 115.700 0.101 0.000 2.669 278 S HA 0.297 4.767 4.470 0.001 0.000 0.315 278 S C -1.151 173.502 174.600 0.088 0.000 1.106 278 S CA -0.422 57.819 58.200 0.068 0.000 1.107 278 S CB 1.301 64.531 63.200 0.051 0.000 0.990 278 S HN 0.578 nan 8.310 nan 0.000 0.471 279 S N 3.176 118.908 115.700 0.054 0.000 2.549 279 S HA 0.697 5.167 4.470 0.001 0.000 0.297 279 S C -0.986 173.623 174.600 0.015 0.000 1.115 279 S CA -0.491 57.747 58.200 0.063 0.000 1.059 279 S CB 1.357 64.591 63.200 0.056 0.000 1.046 279 S HN 0.810 nan 8.310 nan 0.000 0.506 280 E N 1.834 122.050 120.200 0.027 0.000 2.304 280 E HA 0.390 4.740 4.350 0.001 0.000 0.277 280 E C -1.119 175.422 176.600 -0.098 0.000 0.898 280 E CA -0.541 55.805 56.400 -0.089 0.000 0.764 280 E CB 1.245 30.857 29.700 -0.146 0.000 1.216 280 E HN 0.592 nan 8.360 nan 0.000 0.419 281 R N 3.751 124.137 120.500 -0.190 0.000 2.312 281 R HA 0.460 4.800 4.340 0.001 0.000 0.311 281 R C -1.241 174.885 176.300 -0.289 0.000 1.004 281 R CA -0.280 55.753 56.100 -0.112 0.000 0.902 281 R CB 0.574 30.842 30.300 -0.052 0.000 1.073 281 R HN 0.542 nan 8.270 nan 0.000 0.457 282 Y N 2.172 122.467 120.300 -0.007 0.000 2.468 282 Y HA 0.337 4.887 4.550 0.001 0.000 0.342 282 Y C -0.274 175.602 175.900 -0.040 0.000 1.021 282 Y CA -0.819 57.262 58.100 -0.032 0.000 1.079 282 Y CB 1.863 40.294 38.460 -0.048 0.000 1.226 282 Y HN 0.438 nan 8.280 nan 0.000 0.460 283 K N 2.782 123.233 120.400 0.086 0.000 2.265 283 K HA 0.577 4.897 4.320 0.001 0.000 0.267 283 K C -1.668 174.913 176.600 -0.031 0.000 0.994 283 K CA -0.115 56.187 56.287 0.025 0.000 0.860 283 K CB 0.484 32.986 32.500 0.003 0.000 1.099 283 K HN 0.652 nan 8.250 nan 0.000 0.448 284 I N 3.610 124.142 120.570 -0.065 0.000 2.330 284 I HA 0.196 4.366 4.170 0.001 0.000 0.289 284 I C -0.536 175.473 176.117 -0.180 0.000 1.001 284 I CA -0.626 60.557 61.300 -0.196 0.000 1.193 284 I CB 1.447 39.236 38.000 -0.352 0.000 1.345 284 I HN 0.620 nan 8.210 nan 0.000 0.461 285 D N 6.185 126.469 120.400 -0.193 0.000 2.460 285 D HA 0.142 4.782 4.640 0.001 0.000 0.232 285 D C 0.373 176.533 176.300 -0.232 0.000 1.079 285 D CA -0.460 53.461 54.000 -0.131 0.000 0.864 285 D CB 0.734 41.467 40.800 -0.112 0.000 1.048 285 D HN 0.382 nan 8.370 nan 0.000 0.523 286 W N 2.342 123.625 121.300 -0.028 0.000 2.465 286 W HA 0.017 4.678 4.660 0.001 0.000 0.268 286 W C 1.940 178.374 176.519 -0.141 0.000 1.242 286 W CA 0.117 57.439 57.345 -0.038 0.000 1.248 286 W CB 0.232 29.740 29.460 0.080 0.000 1.118 286 W HN 0.479 nan 8.180 nan 0.000 0.587 287 E N 0.254 120.501 120.200 0.079 0.000 2.086 287 E HA -0.098 4.253 4.350 0.001 0.000 0.190 287 E C 1.792 178.344 176.600 -0.081 0.000 0.975 287 E CA 0.874 57.282 56.400 0.014 0.000 0.813 287 E CB -0.117 29.600 29.700 0.029 0.000 0.768 287 E HN 0.220 nan 8.360 nan 0.000 0.457 288 K N 0.533 120.848 120.400 -0.142 0.000 2.400 288 K HA 0.027 4.347 4.320 0.001 0.000 0.194 288 K C -0.371 176.036 176.600 -0.322 0.000 1.033 288 K CA 0.156 56.341 56.287 -0.170 0.000 1.021 288 K CB 0.378 32.801 32.500 -0.128 0.000 0.808 288 K HN 0.037 nan 8.250 nan 0.000 0.505 289 E N 1.616 121.446 120.200 -0.618 0.000 2.230 289 E HA -0.210 4.140 4.350 0.001 0.000 0.206 289 E C -1.063 174.943 176.600 -0.989 0.000 1.309 289 E CA 0.698 56.273 56.400 -1.375 0.000 0.697 289 E CB -1.345 27.900 29.700 -0.758 0.000 1.146 289 E HN 0.539 nan 8.360 nan 0.000 0.363 290 E N 0.055 119.830 120.200 -0.709 0.000 2.356 290 E HA 0.674 5.024 4.350 0.001 0.000 0.275 290 E C -0.630 175.850 176.600 -0.201 0.000 0.904 290 E CA -1.000 55.286 56.400 -0.189 0.000 0.757 290 E CB 2.032 31.675 29.700 -0.094 0.000 1.232 290 E HN 0.117 nan 8.360 nan 0.000 0.442 291 M N 2.439 121.810 119.600 -0.382 0.000 2.393 291 M HA 0.460 4.940 4.480 0.001 0.000 0.316 291 M C -1.398 174.823 176.300 -0.132 0.000 1.087 291 M CA -0.131 54.900 55.300 -0.448 0.000 0.937 291 M CB 2.206 34.144 32.600 -1.104 0.000 1.668 291 M HN 0.912 nan 8.290 nan 0.000 0.438 292 T N 0.516 115.065 114.554 -0.007 0.000 2.865 292 T HA 0.790 5.140 4.350 0.001 0.000 0.294 292 T C -1.076 173.667 174.700 0.072 0.000 1.119 292 T CA -0.924 61.213 62.100 0.061 0.000 1.007 292 T CB 1.657 70.536 68.868 0.018 0.000 1.225 292 T HN 0.785 nan 8.240 nan 0.000 0.515 293 N N 0.000 118.700 118.700 0.001 0.000 1.763 293 N HA 0.000 4.740 4.740 0.001 0.000 0.220 293 N CA 0.000 52.948 53.050 -0.170 0.000 0.885 293 N CB 0.000 38.242 38.487 -0.408 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667