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 1hxs_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVMNTPGS NQYLTADNFQ SPCALPEFDV TPPIDIPGEV KNMMELAEID DATA SEQUENCE TMIPFDLSAT KKNTMEMYRV RLSDKPHTDD PILCLSLSPA SDPRLSHTML DATA SEQUENCE GEILNYYTHW AGSLKFTFLF CGSMMATGKL LVSYAPPGAD PPKKRKEAML DATA SEQUENCE GTHVIWDIGL QSSCTMVVPW ISNTTYRQTI DDSFTEGGYI SVFYQTRIVV DATA SEQUENCE PLSTPREMDI LGFVSACNDF SVRLLRDTTH IEQKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 L N 1.888 123.107 121.223 -0.007 0.000 2.534 2 L HA 0.455 4.795 4.340 0.000 0.000 0.271 2 L C -1.609 175.257 176.870 -0.007 0.000 1.178 2 L CA -1.098 53.738 54.840 -0.007 0.000 0.907 2 L CB -0.120 41.934 42.059 -0.007 0.000 1.164 2 L HN 0.287 nan 8.230 nan 0.000 0.482 3 P HA 0.178 nan 4.420 nan 0.000 0.266 3 P C -0.973 176.323 177.300 -0.007 0.000 1.215 3 P CA -0.043 63.054 63.100 -0.006 0.000 0.763 3 P CB 0.596 32.294 31.700 -0.004 0.000 0.806 4 V N 0.630 120.539 119.914 -0.008 0.000 3.074 4 V HA 0.754 4.874 4.120 0.000 0.000 0.314 4 V C -0.626 175.463 176.094 -0.008 0.000 1.117 4 V CA -1.141 61.154 62.300 -0.009 0.000 1.014 4 V CB 2.636 34.451 31.823 -0.013 0.000 1.057 4 V HN 0.478 nan 8.190 nan 0.000 0.438 5 M N 3.316 122.911 119.600 -0.008 0.000 2.165 5 M HA 0.475 4.955 4.480 0.000 0.000 0.283 5 M C -1.086 175.209 176.300 -0.007 0.000 0.978 5 M CA -0.385 54.911 55.300 -0.006 0.000 0.948 5 M CB 1.488 34.086 32.600 -0.004 0.000 1.599 5 M HN 0.921 nan 8.290 nan 0.000 0.450 6 N N 3.197 121.892 118.700 -0.008 0.000 2.483 6 N HA 0.124 4.864 4.740 0.000 0.000 0.264 6 N C -0.053 175.455 175.510 -0.003 0.000 1.197 6 N CA 0.442 53.486 53.050 -0.009 0.000 0.927 6 N CB 1.062 39.544 38.487 -0.009 0.000 1.065 6 N HN 0.656 nan 8.380 nan 0.000 0.461 7 T N -1.330 113.223 114.554 -0.002 0.000 2.923 7 T HA 0.449 4.799 4.350 0.000 0.000 0.281 7 T C -2.604 172.101 174.700 0.008 0.000 0.995 7 T CA -1.859 60.244 62.100 0.005 0.000 0.985 7 T CB 1.154 70.027 68.868 0.008 0.000 1.114 7 T HN 0.186 nan 8.240 nan 0.000 0.548 8 P HA 0.326 nan 4.420 nan 0.000 0.267 8 P C 1.091 178.405 177.300 0.024 0.000 1.200 8 P CA 0.975 64.084 63.100 0.016 0.000 0.772 8 P CB 0.121 31.830 31.700 0.014 0.000 0.855 9 G N 1.115 109.931 108.800 0.028 0.000 2.254 9 G HA2 -0.236 3.724 3.960 0.000 0.000 0.225 9 G HA3 -0.236 3.724 3.960 0.000 0.000 0.225 9 G C 0.334 175.259 174.900 0.041 0.000 1.003 9 G CA 0.011 45.137 45.100 0.043 0.000 0.622 9 G HN 0.624 nan 8.290 nan 0.000 0.507 10 S N 1.705 117.418 115.700 0.022 0.000 2.575 10 S HA 0.328 4.798 4.470 0.000 0.000 0.295 10 S C 1.256 175.866 174.600 0.017 0.000 1.267 10 S CA 0.772 58.977 58.200 0.008 0.000 1.074 10 S CB 0.343 63.542 63.200 -0.002 0.000 0.829 10 S HN 0.677 nan 8.310 nan 0.000 0.497 11 N N -0.174 118.534 118.700 0.014 0.000 2.936 11 N HA -0.182 4.558 4.740 0.000 0.000 0.236 11 N C 0.220 175.768 175.510 0.064 0.000 0.930 11 N CA 1.366 54.432 53.050 0.027 0.000 0.966 11 N CB -0.947 37.551 38.487 0.018 0.000 1.090 11 N HN 0.946 nan 8.380 nan 0.000 0.592 12 Q N 0.126 119.975 119.800 0.081 0.000 2.417 12 Q HA 0.205 4.545 4.340 0.000 0.000 0.241 12 Q C -0.572 175.549 176.000 0.201 0.000 1.008 12 Q CA -0.148 55.722 55.803 0.111 0.000 0.901 12 Q CB 0.641 29.428 28.738 0.082 0.000 1.259 12 Q HN 0.276 nan 8.270 nan 0.000 0.489 13 Y N 3.028 123.357 120.300 0.048 0.000 2.464 13 Y HA 0.354 4.904 4.550 0.000 0.000 0.326 13 Y C -1.753 174.174 175.900 0.044 0.000 0.969 13 Y CA -2.021 56.113 58.100 0.057 0.000 1.270 13 Y CB 0.664 39.147 38.460 0.039 0.000 1.103 13 Y HN 0.695 nan 8.280 nan 0.000 0.491 14 L N 6.792 128.009 121.223 -0.010 0.000 2.278 14 L HA 0.315 4.655 4.340 0.000 0.000 0.287 14 L C 1.243 177.936 176.870 -0.295 0.000 1.072 14 L CA 0.551 55.284 54.840 -0.178 0.000 0.819 14 L CB 0.877 42.913 42.059 -0.039 0.000 1.176 14 L HN 0.775 nan 8.230 nan 0.000 0.435 15 T N 1.099 115.353 114.554 -0.501 0.000 3.007 15 T HA -0.012 4.338 4.350 0.000 0.000 0.270 15 T C 1.172 175.818 174.700 -0.089 0.000 1.107 15 T CA 0.786 62.681 62.100 -0.341 0.000 1.118 15 T CB -0.217 68.469 68.868 -0.302 0.000 0.889 15 T HN 0.661 nan 8.240 nan 0.000 0.506 16 A N 2.012 124.768 122.820 -0.106 0.000 2.337 16 A HA 0.298 4.618 4.320 0.000 0.000 0.227 16 A C 0.779 178.299 177.584 -0.107 0.000 1.259 16 A CA -0.130 51.857 52.037 -0.083 0.000 0.870 16 A CB -0.448 18.500 19.000 -0.086 0.000 0.927 16 A HN 0.737 nan 8.150 nan 0.000 0.497 17 D N -0.468 119.866 120.400 -0.110 0.000 2.372 17 D HA 0.129 4.769 4.640 0.000 0.000 0.243 17 D C -0.196 175.912 176.300 -0.320 0.000 1.297 17 D CA -0.295 53.537 54.000 -0.280 0.000 0.958 17 D CB 0.273 40.907 40.800 -0.276 0.000 1.114 17 D HN 0.020 nan 8.370 nan 0.000 0.496 18 N N -0.605 117.732 118.700 -0.604 0.000 2.732 18 N HA 0.198 4.938 4.740 0.000 0.000 0.235 18 N C -2.138 173.146 175.510 -0.377 0.000 1.466 18 N CA -0.484 52.351 53.050 -0.358 0.000 0.751 18 N CB -0.282 38.063 38.487 -0.236 0.000 1.317 18 N HN 0.207 nan 8.380 nan 0.000 0.525 19 F N -0.015 119.947 119.950 0.021 0.000 2.575 19 F HA 0.536 5.063 4.527 0.000 0.000 0.330 19 F C 1.089 176.891 175.800 0.004 0.000 1.056 19 F CA -0.659 57.349 58.000 0.013 0.000 0.964 19 F CB 1.080 40.090 39.000 0.016 0.000 1.258 19 F HN 0.082 nan 8.300 nan 0.000 0.484 20 Q N 0.495 120.440 119.800 0.241 0.000 2.417 20 Q HA 0.561 4.901 4.340 0.000 0.000 0.241 20 Q C -0.652 175.399 176.000 0.085 0.000 1.008 20 Q CA -0.296 55.576 55.803 0.115 0.000 0.901 20 Q CB 1.325 30.108 28.738 0.074 0.000 1.259 20 Q HN 0.731 nan 8.270 nan 0.000 0.489 21 S N -0.114 115.612 115.700 0.043 0.000 2.550 21 S HA 0.608 5.078 4.470 0.000 0.000 0.270 21 S C -2.741 171.860 174.600 0.003 0.000 1.145 21 S CA -1.405 56.806 58.200 0.018 0.000 0.852 21 S CB 0.743 63.951 63.200 0.013 0.000 1.119 21 S HN 0.440 nan 8.310 nan 0.000 0.465 22 P HA 0.312 nan 4.420 nan 0.000 0.269 22 P C -0.541 176.752 177.300 -0.011 0.000 1.209 22 P CA -0.385 62.710 63.100 -0.008 0.000 0.776 22 P CB 0.092 31.785 31.700 -0.012 0.000 0.876 23 C N 2.084 121.379 119.300 -0.008 0.000 2.415 23 C HA 0.514 4.974 4.460 0.000 0.000 0.369 23 C C 1.718 176.699 174.990 -0.014 0.000 1.279 23 C CA 0.133 59.143 59.018 -0.014 0.000 1.886 23 C CB -0.789 26.948 27.740 -0.005 0.000 2.468 23 C HN 0.747 nan 8.230 nan 0.000 0.553 24 A N 5.096 127.900 122.820 -0.027 0.000 2.167 24 A HA 0.220 4.540 4.320 0.000 0.000 0.214 24 A C 0.783 178.362 177.584 -0.009 0.000 1.151 24 A CA 0.865 52.889 52.037 -0.021 0.000 0.735 24 A CB -0.166 18.815 19.000 -0.032 0.000 0.802 24 A HN 0.845 nan 8.150 nan 0.000 0.467 25 L N 1.291 122.508 121.223 -0.010 0.000 2.594 25 L HA 0.276 4.616 4.340 0.000 0.000 0.245 25 L C -2.678 174.242 176.870 0.083 0.000 1.460 25 L CA -1.759 53.103 54.840 0.037 0.000 0.865 25 L CB 1.229 43.280 42.059 -0.014 0.000 1.131 25 L HN 0.018 nan 8.230 nan 0.000 0.506 26 P HA 0.039 nan 4.420 nan 0.000 0.269 26 P C 0.288 177.644 177.300 0.093 0.000 1.209 26 P CA 0.316 63.455 63.100 0.065 0.000 0.776 26 P CB 0.582 32.307 31.700 0.040 0.000 0.876 27 E N -0.935 119.317 120.200 0.087 0.000 2.883 27 E HA -0.266 4.084 4.350 0.000 0.000 0.271 27 E C -0.044 176.620 176.600 0.107 0.000 1.049 27 E CA 0.573 57.019 56.400 0.078 0.000 0.817 27 E CB -2.079 27.645 29.700 0.040 0.000 1.407 27 E HN 0.536 nan 8.360 nan 0.000 0.434 28 F N 1.866 121.815 119.950 -0.002 0.000 2.607 28 F HA 0.011 4.538 4.527 0.000 0.000 0.374 28 F C 0.994 176.793 175.800 -0.002 0.000 1.104 28 F CA 0.325 58.324 58.000 -0.002 0.000 1.296 28 F CB 0.494 39.492 39.000 -0.002 0.000 1.085 28 F HN -0.212 nan 8.300 nan 0.000 0.584 29 D N 5.958 126.017 120.400 -0.569 0.000 2.508 29 D HA 0.138 4.778 4.640 0.000 0.000 0.224 29 D C -0.616 175.506 176.300 -0.297 0.000 1.171 29 D CA -0.117 53.672 54.000 -0.352 0.000 1.006 29 D CB 0.101 40.706 40.800 -0.325 0.000 1.073 29 D HN 0.272 nan 8.370 nan 0.000 0.513 30 V N 3.468 123.436 119.914 0.090 0.000 2.540 30 V HA -0.004 4.116 4.120 0.000 0.000 0.297 30 V C 1.125 177.281 176.094 0.103 0.000 1.024 30 V CA 0.042 62.493 62.300 0.252 0.000 1.105 30 V CB 0.803 32.766 31.823 0.234 0.000 0.938 30 V HN 0.481 nan 8.190 nan 0.000 0.482 31 T N 8.218 122.843 114.554 0.118 0.000 2.867 31 T HA 0.191 4.541 4.350 0.000 0.000 0.297 31 T C -1.713 173.018 174.700 0.051 0.000 0.989 31 T CA -0.437 61.699 62.100 0.060 0.000 1.159 31 T CB 0.456 69.361 68.868 0.061 0.000 0.928 31 T HN 0.636 nan 8.240 nan 0.000 0.538 32 P HA 0.323 nan 4.420 nan 0.000 0.272 32 P C -2.379 174.933 177.300 0.020 0.000 1.230 32 P CA -1.399 61.715 63.100 0.023 0.000 0.788 32 P CB -0.497 31.211 31.700 0.013 0.000 0.949 33 P HA 0.294 nan 4.420 nan 0.000 0.274 33 P C -0.241 177.064 177.300 0.007 0.000 1.237 33 P CA -0.173 62.934 63.100 0.011 0.000 0.793 33 P CB 0.416 32.121 31.700 0.008 0.000 0.977 34 I N -2.839 117.734 120.570 0.005 0.000 3.023 34 I HA 0.496 4.666 4.170 0.000 0.000 0.312 34 I C -0.316 175.801 176.117 0.000 0.000 1.056 34 I CA -1.093 60.209 61.300 0.002 0.000 1.033 34 I CB 1.816 39.817 38.000 0.002 0.000 1.233 34 I HN 0.008 nan 8.210 nan 0.000 0.462 35 D N 3.678 124.077 120.400 -0.001 0.000 2.508 35 D HA 0.333 4.973 4.640 0.000 0.000 0.224 35 D C -0.066 176.232 176.300 -0.004 0.000 1.171 35 D CA -0.149 53.849 54.000 -0.003 0.000 1.006 35 D CB -0.227 40.571 40.800 -0.004 0.000 1.073 35 D HN 0.413 nan 8.370 nan 0.000 0.513 36 I N 4.153 124.721 120.570 -0.004 0.000 2.533 36 I HA 0.109 4.279 4.170 0.000 0.000 0.284 36 I C -1.415 174.698 176.117 -0.008 0.000 1.109 36 I CA -1.604 59.692 61.300 -0.006 0.000 1.412 36 I CB 0.450 38.447 38.000 -0.005 0.000 1.396 36 I HN 0.200 nan 8.210 nan 0.000 0.543 37 P HA 0.093 nan 4.420 nan 0.000 0.268 37 P C 0.624 177.916 177.300 -0.013 0.000 1.208 37 P CA 0.164 63.257 63.100 -0.011 0.000 0.777 37 P CB 0.561 32.254 31.700 -0.012 0.000 0.875 38 G N 0.175 108.965 108.800 -0.016 0.000 2.132 38 G HA2 -0.241 3.719 3.960 0.000 0.000 0.228 38 G HA3 -0.241 3.719 3.960 0.000 0.000 0.228 38 G C 0.090 174.979 174.900 -0.018 0.000 1.000 38 G CA -0.019 45.070 45.100 -0.018 0.000 0.693 38 G HN 0.727 nan 8.290 nan 0.000 0.515 39 E N -0.047 120.143 120.200 -0.016 0.000 2.413 39 E HA 0.378 4.728 4.350 0.000 0.000 0.263 39 E C 0.259 176.848 176.600 -0.019 0.000 1.015 39 E CA -0.168 56.222 56.400 -0.016 0.000 0.916 39 E CB 0.634 30.326 29.700 -0.014 0.000 0.947 39 E HN 0.192 nan 8.360 nan 0.000 0.440 40 V N 5.593 125.495 119.914 -0.020 0.000 2.459 40 V HA 0.186 4.306 4.120 0.000 0.000 0.295 40 V C 0.664 176.747 176.094 -0.019 0.000 1.029 40 V CA -0.675 61.612 62.300 -0.022 0.000 0.874 40 V CB 1.625 33.434 31.823 -0.025 0.000 0.985 40 V HN 0.703 nan 8.190 nan 0.000 0.438 41 K N 2.055 122.444 120.400 -0.019 0.000 2.348 41 K HA 0.277 4.597 4.320 0.000 0.000 0.194 41 K C 0.335 176.927 176.600 -0.014 0.000 1.052 41 K CA 0.260 56.538 56.287 -0.015 0.000 1.004 41 K CB 0.381 32.872 32.500 -0.014 0.000 0.873 41 K HN 0.609 nan 8.250 nan 0.000 0.523 42 N N 0.406 119.096 118.700 -0.016 0.000 2.324 42 N HA 0.125 4.865 4.740 0.000 0.000 0.285 42 N C 0.541 176.042 175.510 -0.017 0.000 1.076 42 N CA -0.122 52.919 53.050 -0.014 0.000 0.864 42 N CB 1.330 39.807 38.487 -0.017 0.000 1.632 42 N HN -0.310 nan 8.380 nan 0.000 0.478 43 M N 1.715 121.310 119.600 -0.007 0.000 2.267 43 M HA -0.049 4.431 4.480 0.000 0.000 0.263 43 M C 1.653 177.940 176.300 -0.021 0.000 1.063 43 M CA 1.171 56.468 55.300 -0.004 0.000 1.090 43 M CB -0.598 32.026 32.600 0.039 0.000 1.392 43 M HN 0.582 nan 8.290 nan 0.000 0.422 44 M N -0.245 119.339 119.600 -0.027 0.000 2.460 44 M HA -0.113 4.367 4.480 0.000 0.000 0.263 44 M C 1.723 177.991 176.300 -0.053 0.000 1.071 44 M CA 1.077 56.359 55.300 -0.030 0.000 1.096 44 M CB -1.124 31.478 32.600 0.005 0.000 1.408 44 M HN 0.359 nan 8.290 nan 0.000 0.463 45 E N 0.401 120.574 120.200 -0.045 0.000 2.110 45 E HA -0.153 4.197 4.350 0.000 0.000 0.193 45 E C 2.086 178.645 176.600 -0.069 0.000 0.988 45 E CA 0.988 57.355 56.400 -0.054 0.000 0.804 45 E CB -0.148 29.527 29.700 -0.043 0.000 0.745 45 E HN 0.483 nan 8.360 nan 0.000 0.458 46 L N 0.330 121.514 121.223 -0.064 0.000 2.093 46 L HA -0.079 4.261 4.340 0.000 0.000 0.208 46 L C 2.576 179.383 176.870 -0.105 0.000 1.085 46 L CA 0.817 55.614 54.840 -0.071 0.000 0.755 46 L CB -0.572 41.456 42.059 -0.052 0.000 0.904 46 L HN 0.121 nan 8.230 nan 0.000 0.435 47 A N 0.064 122.808 122.820 -0.128 0.000 2.067 47 A HA -0.166 4.154 4.320 0.000 0.000 0.219 47 A C 2.037 179.466 177.584 -0.257 0.000 1.158 47 A CA 1.200 53.108 52.037 -0.215 0.000 0.661 47 A CB -0.353 18.486 19.000 -0.267 0.000 0.801 47 A HN 0.460 nan 8.150 nan 0.000 0.452 48 E N -0.576 119.510 120.200 -0.190 0.000 2.511 48 E HA 0.089 4.439 4.350 0.000 0.000 0.196 48 E C -0.386 176.119 176.600 -0.159 0.000 1.066 48 E CA -0.153 56.139 56.400 -0.180 0.000 0.871 48 E CB -0.037 29.587 29.700 -0.127 0.000 0.863 48 E HN 0.644 nan 8.360 nan 0.000 0.520 49 I N 2.156 122.640 120.570 -0.144 0.000 2.395 49 I HA 0.024 4.194 4.170 0.000 0.000 0.289 49 I C 0.207 176.244 176.117 -0.134 0.000 1.023 49 I CA -0.601 60.623 61.300 -0.127 0.000 1.350 49 I CB 0.668 38.609 38.000 -0.099 0.000 1.409 49 I HN -0.213 nan 8.210 nan 0.000 0.507 50 D N 5.062 125.378 120.400 -0.140 0.000 2.472 50 D HA 0.080 4.720 4.640 0.000 0.000 0.248 50 D C 0.206 176.520 176.300 0.024 0.000 1.174 50 D CA 0.532 54.472 54.000 -0.101 0.000 0.883 50 D CB 0.694 41.367 40.800 -0.210 0.000 1.149 50 D HN 0.616 nan 8.370 nan 0.000 0.488 51 T N -0.270 114.322 114.554 0.064 0.000 2.924 51 T HA 0.539 4.889 4.350 0.000 0.000 0.291 51 T C 0.156 174.891 174.700 0.059 0.000 1.045 51 T CA -1.085 61.078 62.100 0.105 0.000 1.015 51 T CB 1.527 70.383 68.868 -0.019 0.000 1.103 51 T HN 0.269 nan 8.240 nan 0.000 0.496 52 M N 2.381 121.905 119.600 -0.128 0.000 2.185 52 M HA 0.451 4.931 4.480 0.000 0.000 0.357 52 M C -0.955 175.193 176.300 -0.253 0.000 1.260 52 M CA -0.633 54.346 55.300 -0.536 0.000 1.124 52 M CB 0.140 32.305 32.600 -0.726 0.000 1.600 52 M HN 0.600 nan 8.290 nan 0.000 0.467 53 I N 7.932 128.318 120.570 -0.306 0.000 2.371 53 I HA 0.244 4.414 4.170 0.000 0.000 0.290 53 I C -1.853 174.163 176.117 -0.167 0.000 1.028 53 I CA -1.906 59.183 61.300 -0.352 0.000 1.345 53 I CB 0.800 38.261 38.000 -0.898 0.000 1.407 53 I HN 0.519 nan 8.210 nan 0.000 0.501 54 P HA 0.105 nan 4.420 nan 0.000 0.237 54 P C 0.342 177.539 177.300 -0.172 0.000 1.788 54 P CA 0.017 62.927 63.100 -0.316 0.000 1.061 54 P CB -0.217 31.252 31.700 -0.384 0.000 1.967 55 F N 0.022 119.965 119.950 -0.012 0.000 2.171 55 F HA -0.101 4.426 4.527 0.000 0.000 0.300 55 F C 1.464 177.257 175.800 -0.012 0.000 1.090 55 F CA 1.427 59.438 58.000 0.019 0.000 1.293 55 F CB -0.233 38.804 39.000 0.061 0.000 1.013 55 F HN 0.130 nan 8.300 nan 0.000 0.486 56 D N 0.696 121.190 120.400 0.157 0.000 2.499 56 D HA 0.182 4.822 4.640 0.000 0.000 0.225 56 D C -0.159 176.142 176.300 0.002 0.000 1.124 56 D CA 0.045 54.089 54.000 0.073 0.000 0.938 56 D CB 0.058 40.893 40.800 0.057 0.000 1.014 56 D HN 0.138 nan 8.370 nan 0.000 0.517 57 L N 2.703 123.929 121.223 0.004 0.000 2.998 57 L HA 0.106 4.446 4.340 0.000 0.000 0.234 57 L C 1.082 177.943 176.870 -0.014 0.000 1.350 57 L CA -0.383 54.442 54.840 -0.025 0.000 1.202 57 L CB -0.431 41.616 42.059 -0.020 0.000 1.583 57 L HN 0.209 nan 8.230 nan 0.000 0.456 58 S N -0.687 115.007 115.700 -0.010 0.000 2.589 58 S HA 0.275 4.745 4.470 0.000 0.000 0.265 58 S C 1.555 176.147 174.600 -0.015 0.000 1.342 58 S CA -0.042 58.153 58.200 -0.007 0.000 1.005 58 S CB 1.736 64.933 63.200 -0.004 0.000 0.909 58 S HN 0.333 nan 8.310 nan 0.000 0.555 59 A N 1.565 124.379 122.820 -0.011 0.000 1.986 59 A HA -0.093 4.227 4.320 0.000 0.000 0.220 59 A C 2.308 179.883 177.584 -0.016 0.000 1.171 59 A CA 2.207 54.236 52.037 -0.013 0.000 0.640 59 A CB -1.782 17.212 19.000 -0.009 0.000 0.811 59 A HN 1.185 nan 8.150 nan 0.000 0.451 60 T N -3.651 110.895 114.554 -0.014 0.000 3.057 60 T HA 0.172 4.522 4.350 0.000 0.000 0.254 60 T C 1.590 176.279 174.700 -0.020 0.000 1.094 60 T CA 0.981 63.073 62.100 -0.015 0.000 1.088 60 T CB 0.076 68.938 68.868 -0.009 0.000 0.934 60 T HN 0.505 nan 8.240 nan 0.000 0.497 61 K N 1.348 121.733 120.400 -0.025 0.000 2.308 61 K HA 0.157 4.477 4.320 0.000 0.000 0.197 61 K C 0.733 177.295 176.600 -0.062 0.000 1.049 61 K CA 0.011 56.277 56.287 -0.035 0.000 0.991 61 K CB 0.213 32.696 32.500 -0.028 0.000 0.836 61 K HN 0.529 nan 8.250 nan 0.000 0.500 62 K N 1.916 122.278 120.400 -0.063 0.000 2.469 62 K HA -0.007 4.313 4.320 0.000 0.000 0.274 62 K C -0.223 176.323 176.600 -0.091 0.000 0.983 62 K CA 0.076 56.310 56.287 -0.089 0.000 0.974 62 K CB 0.156 32.615 32.500 -0.069 0.000 0.913 62 K HN 0.010 nan 8.250 nan 0.000 0.493 63 N N -0.159 118.468 118.700 -0.121 0.000 2.714 63 N HA -0.181 4.559 4.740 0.000 0.000 0.250 63 N C -0.790 174.681 175.510 -0.065 0.000 1.117 63 N CA 1.761 54.754 53.050 -0.095 0.000 0.719 63 N CB -1.611 36.833 38.487 -0.072 0.000 1.081 63 N HN 0.999 nan 8.380 nan 0.000 0.557 64 T N -4.714 109.795 114.554 -0.075 0.000 2.883 64 T HA 0.534 4.884 4.350 0.000 0.000 0.296 64 T C 1.435 176.123 174.700 -0.020 0.000 1.117 64 T CA -0.895 61.186 62.100 -0.032 0.000 1.006 64 T CB 1.411 70.266 68.868 -0.021 0.000 1.191 64 T HN -0.196 nan 8.240 nan 0.000 0.508 65 M N 0.576 120.206 119.600 0.050 0.000 2.260 65 M HA -0.054 4.426 4.480 0.000 0.000 0.261 65 M C 1.812 178.176 176.300 0.108 0.000 1.066 65 M CA 1.380 56.761 55.300 0.136 0.000 1.082 65 M CB -1.272 31.397 32.600 0.114 0.000 1.388 65 M HN 0.723 nan 8.290 nan 0.000 0.419 66 E N 0.359 120.578 120.200 0.032 0.000 2.268 66 E HA -0.133 4.217 4.350 0.000 0.000 0.195 66 E C 1.922 178.515 176.600 -0.013 0.000 0.995 66 E CA 0.898 57.312 56.400 0.023 0.000 0.836 66 E CB -0.371 29.334 29.700 0.008 0.000 0.763 66 E HN 0.706 nan 8.360 nan 0.000 0.491 67 M N -1.577 117.952 119.600 -0.120 0.000 2.358 67 M HA -0.129 4.351 4.480 0.000 0.000 0.264 67 M C 1.169 177.344 176.300 -0.208 0.000 1.064 67 M CA 1.469 56.644 55.300 -0.209 0.000 1.093 67 M CB -0.509 31.871 32.600 -0.366 0.000 1.401 67 M HN -0.066 nan 8.290 nan 0.000 0.440 68 Y N 1.259 121.577 120.300 0.030 0.000 2.523 68 Y HA 0.268 4.818 4.550 0.000 0.000 0.279 68 Y C 0.504 176.456 175.900 0.086 0.000 1.139 68 Y CA 0.107 58.227 58.100 0.034 0.000 1.296 68 Y CB 0.039 38.484 38.460 -0.025 0.000 1.045 68 Y HN 0.221 nan 8.280 nan 0.000 0.538 69 R N 0.500 121.115 120.500 0.191 0.000 2.207 69 R HA 0.423 4.763 4.340 0.000 0.000 0.334 69 R C -1.043 175.321 176.300 0.108 0.000 1.013 69 R CA -0.464 55.719 56.100 0.139 0.000 0.858 69 R CB 1.344 31.698 30.300 0.091 0.000 1.094 69 R HN -0.172 nan 8.270 nan 0.000 0.457 70 V N 4.512 124.484 119.914 0.096 0.000 2.348 70 V HA 0.215 4.335 4.120 0.000 0.000 0.270 70 V C 0.495 176.592 176.094 0.003 0.000 1.037 70 V CA -0.551 61.759 62.300 0.016 0.000 0.872 70 V CB 0.949 32.722 31.823 -0.083 0.000 1.002 70 V HN 0.602 nan 8.190 nan 0.000 0.464 71 R N 4.897 125.398 120.500 0.003 0.000 2.298 71 R HA 0.548 4.888 4.340 0.000 0.000 0.310 71 R C -0.718 175.597 176.300 0.025 0.000 1.068 71 R CA -0.090 56.016 56.100 0.011 0.000 0.957 71 R CB 0.405 30.714 30.300 0.015 0.000 1.003 71 R HN 0.673 nan 8.270 nan 0.000 0.454 72 L N 2.262 123.517 121.223 0.052 0.000 2.304 72 L HA 0.640 4.980 4.340 0.000 0.000 0.268 72 L C -0.050 176.904 176.870 0.140 0.000 1.010 72 L CA -0.874 54.050 54.840 0.140 0.000 0.813 72 L CB 1.970 44.130 42.059 0.168 0.000 1.315 72 L HN 0.803 nan 8.230 nan 0.000 0.445 73 S N -2.050 113.757 115.700 0.179 0.000 2.638 73 S HA 0.252 4.722 4.470 0.000 0.000 0.274 73 S C -0.580 174.040 174.600 0.033 0.000 1.157 73 S CA -0.680 57.567 58.200 0.079 0.000 0.826 73 S CB 1.672 64.887 63.200 0.026 0.000 1.139 73 S HN 0.715 nan 8.310 nan 0.000 0.474 74 D N 0.481 120.884 120.400 0.004 0.000 2.344 74 D HA 0.047 4.687 4.640 0.000 0.000 0.242 74 D C 0.464 176.708 176.300 -0.092 0.000 1.159 74 D CA -0.327 53.656 54.000 -0.030 0.000 0.859 74 D CB -0.627 40.172 40.800 -0.002 0.000 0.925 74 D HN 0.734 nan 8.370 nan 0.000 0.510 75 K N 0.191 120.506 120.400 -0.141 0.000 2.397 75 K HA 0.188 4.508 4.320 0.000 0.000 0.265 75 K C -2.245 174.235 176.600 -0.199 0.000 0.982 75 K CA -1.223 54.970 56.287 -0.157 0.000 0.931 75 K CB -0.442 31.957 32.500 -0.168 0.000 0.943 75 K HN -0.136 nan 8.250 nan 0.000 0.501 76 P HA -0.112 nan 4.420 nan 0.000 0.267 76 P C -0.690 176.523 177.300 -0.145 0.000 1.201 76 P CA 0.190 63.230 63.100 -0.101 0.000 0.775 76 P CB 0.195 31.862 31.700 -0.056 0.000 0.854 77 H N 0.553 119.538 119.070 -0.142 0.000 3.140 77 H HA 0.151 4.707 4.556 0.000 0.000 0.316 77 H C 0.013 175.291 175.328 -0.082 0.000 0.986 77 H CA 1.197 57.173 56.048 -0.120 0.000 1.397 77 H CB 0.050 29.782 29.762 -0.049 0.000 1.377 77 H HN 0.300 nan 8.280 nan 0.000 0.585 78 T N 2.895 116.972 114.554 -0.794 0.000 2.906 78 T HA 0.184 4.534 4.350 0.000 0.000 0.295 78 T C 0.176 174.550 174.700 -0.543 0.000 1.061 78 T CA -0.896 60.916 62.100 -0.481 0.000 1.000 78 T CB 1.172 69.913 68.868 -0.212 0.000 1.103 78 T HN 0.670 nan 8.240 nan 0.000 0.486 79 D N 1.802 122.111 120.400 -0.151 0.000 2.328 79 D HA 0.200 4.840 4.640 0.000 0.000 0.221 79 D C -0.202 176.250 176.300 0.254 0.000 1.072 79 D CA 0.089 54.128 54.000 0.064 0.000 0.850 79 D CB 0.269 41.107 40.800 0.063 0.000 0.922 79 D HN 0.515 nan 8.370 nan 0.000 0.516 80 D N 1.392 121.895 120.400 0.172 0.000 2.304 80 D HA 0.173 4.813 4.640 0.000 0.000 0.247 80 D C -2.176 174.161 176.300 0.061 0.000 1.089 80 D CA -1.445 52.658 54.000 0.173 0.000 0.910 80 D CB 1.126 41.958 40.800 0.054 0.000 1.199 80 D HN -0.015 nan 8.370 nan 0.000 0.426 81 P HA 0.147 nan 4.420 nan 0.000 0.271 81 P C 0.805 177.840 177.300 -0.442 0.000 1.216 81 P CA -0.108 62.523 63.100 -0.781 0.000 0.776 81 P CB 0.958 32.256 31.700 -0.671 0.000 0.881 82 I N 1.579 121.836 120.570 -0.521 0.000 2.406 82 I HA -0.084 4.086 4.170 0.000 0.000 0.249 82 I C 0.884 176.810 176.117 -0.317 0.000 1.122 82 I CA 1.295 62.377 61.300 -0.364 0.000 1.431 82 I CB -0.164 37.545 38.000 -0.484 0.000 1.087 82 I HN 0.326 nan 8.210 nan 0.000 0.424 83 L N -2.901 118.099 121.223 -0.372 0.000 2.540 83 L HA 0.638 4.978 4.340 0.000 0.000 0.256 83 L C -1.458 175.295 176.870 -0.196 0.000 1.001 83 L CA -0.857 53.834 54.840 -0.248 0.000 0.843 83 L CB 1.788 43.661 42.059 -0.309 0.000 1.436 83 L HN -0.303 nan 8.230 nan 0.000 0.410 84 C N 2.258 121.522 119.300 -0.061 0.000 2.481 84 C HA 0.857 5.317 4.460 0.000 0.000 0.324 84 C C -0.601 174.452 174.990 0.105 0.000 1.170 84 C CA -0.574 58.450 59.018 0.010 0.000 1.361 84 C CB 1.103 28.846 27.740 0.004 0.000 1.977 84 C HN 0.978 nan 8.230 nan 0.000 0.459 85 L N 2.271 123.584 121.223 0.152 0.000 2.445 85 L HA 0.646 4.986 4.340 0.000 0.000 0.262 85 L C -0.543 176.450 176.870 0.205 0.000 0.974 85 L CA 0.177 55.126 54.840 0.182 0.000 0.822 85 L CB 2.236 44.423 42.059 0.213 0.000 1.339 85 L HN 0.686 nan 8.230 nan 0.000 0.409 86 S N 3.361 119.180 115.700 0.197 0.000 2.562 86 S HA 0.362 4.832 4.470 0.000 0.000 0.275 86 S C -0.167 174.522 174.600 0.149 0.000 1.281 86 S CA -0.441 57.872 58.200 0.189 0.000 1.045 86 S CB 1.377 64.684 63.200 0.178 0.000 0.962 86 S HN 0.512 nan 8.310 nan 0.000 0.503 87 L N 4.216 125.518 121.223 0.132 0.000 2.391 87 L HA 0.256 4.596 4.340 0.000 0.000 0.249 87 L C -0.367 176.633 176.870 0.216 0.000 1.308 87 L CA 0.527 55.479 54.840 0.186 0.000 1.209 87 L CB -0.857 41.343 42.059 0.235 0.000 1.401 87 L HN 0.499 nan 8.230 nan 0.000 0.416 88 S N 4.197 119.996 115.700 0.166 0.000 2.158 88 S HA 0.344 4.814 4.470 0.000 0.000 0.160 88 S C -1.873 172.763 174.600 0.059 0.000 1.693 88 S CA -0.653 57.652 58.200 0.174 0.000 1.251 88 S CB 0.845 64.139 63.200 0.155 0.000 1.153 88 S HN 0.356 nan 8.310 nan 0.000 0.439 89 P HA 0.016 nan 4.420 nan 0.000 0.223 89 P C 0.966 178.170 177.300 -0.160 0.000 1.151 89 P CA 0.639 63.612 63.100 -0.212 0.000 0.787 89 P CB 0.165 31.566 31.700 -0.498 0.000 0.788 90 A N -0.726 122.036 122.820 -0.097 0.000 2.308 90 A HA 0.196 4.516 4.320 0.000 0.000 0.217 90 A C 1.782 179.368 177.584 0.004 0.000 1.216 90 A CA 0.993 53.002 52.037 -0.048 0.000 0.864 90 A CB -0.379 18.630 19.000 0.015 0.000 0.902 90 A HN 0.304 nan 8.150 nan 0.000 0.499 91 S N -1.822 113.897 115.700 0.032 0.000 2.648 91 S HA 0.091 4.561 4.470 0.000 0.000 0.270 91 S C 0.167 174.798 174.600 0.051 0.000 1.082 91 S CA 0.070 58.301 58.200 0.051 0.000 1.116 91 S CB -0.339 62.911 63.200 0.083 0.000 1.040 91 S HN 0.369 nan 8.310 nan 0.000 0.572 92 D N 4.052 124.487 120.400 0.058 0.000 2.458 92 D HA 0.147 4.787 4.640 0.000 0.000 0.243 92 D C -1.552 174.778 176.300 0.050 0.000 1.146 92 D CA -1.175 52.865 54.000 0.066 0.000 0.877 92 D CB 1.570 42.420 40.800 0.083 0.000 1.176 92 D HN 0.048 nan 8.370 nan 0.000 0.461 93 P HA -0.101 nan 4.420 nan 0.000 0.219 93 P C 1.005 178.358 177.300 0.089 0.000 1.146 93 P CA 1.030 64.182 63.100 0.086 0.000 0.808 93 P CB 0.221 31.967 31.700 0.078 0.000 0.779 94 R N -0.980 119.545 120.500 0.042 0.000 2.193 94 R HA 0.124 4.464 4.340 0.000 0.000 0.213 94 R C 2.160 178.428 176.300 -0.054 0.000 1.055 94 R CA 0.771 56.858 56.100 -0.022 0.000 0.995 94 R CB -0.413 29.865 30.300 -0.035 0.000 0.893 94 R HN 0.256 nan 8.270 nan 0.000 0.459 95 L N -0.483 120.729 121.223 -0.019 0.000 2.537 95 L HA 0.088 4.428 4.340 0.000 0.000 0.224 95 L C 2.110 178.940 176.870 -0.068 0.000 1.065 95 L CA 0.333 55.142 54.840 -0.051 0.000 0.860 95 L CB -0.015 42.026 42.059 -0.030 0.000 1.086 95 L HN 0.163 nan 8.230 nan 0.000 0.482 96 S N -1.362 114.299 115.700 -0.065 0.000 2.474 96 S HA -0.145 4.325 4.470 0.000 0.000 0.235 96 S C 1.465 175.911 174.600 -0.257 0.000 0.997 96 S CA 0.771 58.876 58.200 -0.158 0.000 0.949 96 S CB -0.441 62.667 63.200 -0.153 0.000 0.766 96 S HN 0.467 nan 8.310 nan 0.000 0.517 97 H N 1.818 120.912 119.070 0.040 0.000 2.594 97 H HA 0.240 4.796 4.556 0.000 0.000 0.279 97 H C 0.758 176.084 175.328 -0.003 0.000 1.042 97 H CA 0.626 56.700 56.048 0.043 0.000 1.177 97 H CB 0.011 29.821 29.762 0.080 0.000 1.524 97 H HN 0.624 nan 8.280 nan 0.000 0.537 98 T N -2.036 112.535 114.554 0.029 0.000 2.813 98 T HA 0.028 4.378 4.350 0.000 0.000 0.297 98 T C 1.645 176.314 174.700 -0.051 0.000 1.036 98 T CA -0.525 61.560 62.100 -0.025 0.000 1.044 98 T CB 1.465 70.273 68.868 -0.100 0.000 0.993 98 T HN -0.020 nan 8.240 nan 0.000 0.535 99 M N 1.116 120.681 119.600 -0.058 0.000 2.106 99 M HA -0.014 4.466 4.480 0.000 0.000 0.259 99 M C 1.800 178.040 176.300 -0.099 0.000 1.068 99 M CA 1.480 56.742 55.300 -0.062 0.000 1.100 99 M CB -1.330 31.231 32.600 -0.064 0.000 1.351 99 M HN 0.755 nan 8.290 nan 0.000 0.404 100 L N -0.190 120.937 121.223 -0.161 0.000 2.012 100 L HA -0.002 4.338 4.340 0.000 0.000 0.210 100 L C 2.209 178.974 176.870 -0.174 0.000 1.073 100 L CA 2.400 57.107 54.840 -0.221 0.000 0.748 100 L CB -1.470 40.381 42.059 -0.346 0.000 0.891 100 L HN 0.389 nan 8.230 nan 0.000 0.431 101 G N -1.318 107.379 108.800 -0.172 0.000 2.418 101 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 101 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 101 G C 1.457 176.244 174.900 -0.189 0.000 1.158 101 G CA 0.628 45.626 45.100 -0.171 0.000 0.771 101 G HN 0.433 nan 8.290 nan 0.000 0.545 102 E N 0.242 120.341 120.200 -0.169 0.000 2.152 102 E HA 0.006 4.356 4.350 0.000 0.000 0.192 102 E C 2.577 179.173 176.600 -0.007 0.000 0.983 102 E CA 0.318 56.599 56.400 -0.197 0.000 0.818 102 E CB -0.037 29.609 29.700 -0.090 0.000 0.758 102 E HN 0.525 nan 8.360 nan 0.000 0.467 103 I N 0.385 120.990 120.570 0.059 0.000 2.286 103 I HA -0.234 3.936 4.170 0.000 0.000 0.245 103 I C 2.058 178.335 176.117 0.267 0.000 1.104 103 I CA 0.445 61.864 61.300 0.198 0.000 1.397 103 I CB -0.096 37.969 38.000 0.108 0.000 1.072 103 I HN 0.048 nan 8.210 nan 0.000 0.417 104 L N 0.644 121.947 121.223 0.134 0.000 2.265 104 L HA -0.169 4.171 4.340 0.000 0.000 0.215 104 L C 1.904 178.852 176.870 0.130 0.000 1.117 104 L CA 1.560 56.506 54.840 0.177 0.000 0.782 104 L CB -0.909 41.188 42.059 0.063 0.000 0.914 104 L HN 0.277 nan 8.230 nan 0.000 0.441 105 N N -1.612 117.065 118.700 -0.037 0.000 2.521 105 N HA -0.093 4.647 4.740 0.000 0.000 0.188 105 N C 0.663 176.003 175.510 -0.284 0.000 1.146 105 N CA 0.512 53.459 53.050 -0.171 0.000 0.893 105 N CB 0.149 38.403 38.487 -0.390 0.000 0.975 105 N HN 0.407 nan 8.380 nan 0.000 0.451 106 Y N -0.991 119.286 120.300 -0.039 0.000 2.468 106 Y HA 0.198 4.748 4.550 0.000 0.000 0.268 106 Y C -0.276 175.347 175.900 -0.462 0.000 1.177 106 Y CA -0.059 57.918 58.100 -0.205 0.000 1.265 106 Y CB 0.171 38.489 38.460 -0.236 0.000 1.103 106 Y HN -0.070 nan 8.280 nan 0.000 0.522 107 Y N -1.871 118.486 120.300 0.095 0.000 2.545 107 Y HA 0.264 4.814 4.550 0.000 0.000 0.348 107 Y C 1.220 177.131 175.900 0.018 0.000 1.002 107 Y CA -1.028 57.102 58.100 0.051 0.000 1.039 107 Y CB 1.722 40.233 38.460 0.086 0.000 1.271 107 Y HN -0.238 nan 8.280 nan 0.000 0.467 108 T N -1.195 113.398 114.554 0.066 0.000 3.035 108 T HA 0.072 4.422 4.350 0.000 0.000 0.259 108 T C -0.176 174.592 174.700 0.114 0.000 1.078 108 T CA 0.795 62.868 62.100 -0.044 0.000 1.132 108 T CB -0.202 68.462 68.868 -0.340 0.000 0.900 108 T HN 0.516 nan 8.240 nan 0.000 0.480 109 H N 0.022 119.191 119.070 0.165 0.000 2.637 109 H HA 0.485 5.041 4.556 0.000 0.000 0.363 109 H C -0.963 174.564 175.328 0.331 0.000 1.131 109 H CA -1.458 54.682 56.048 0.154 0.000 1.183 109 H CB 1.713 31.386 29.762 -0.148 0.000 1.637 109 H HN 0.334 nan 8.280 nan 0.000 0.531 110 W N 1.625 123.140 121.300 0.358 0.000 2.950 110 W HA 0.836 5.496 4.660 0.000 0.000 0.340 110 W C -1.907 174.483 176.519 -0.215 0.000 1.139 110 W CA -1.230 56.169 57.345 0.090 0.000 1.188 110 W CB 1.345 30.829 29.460 0.041 0.000 1.426 110 W HN 0.710 nan 8.180 nan 0.000 0.531 111 A N 1.736 124.122 122.820 -0.723 0.000 2.594 111 A HA 0.905 5.225 4.320 0.000 0.000 0.295 111 A C -0.201 176.438 177.584 -1.576 0.000 1.071 111 A CA -0.071 50.970 52.037 -1.660 0.000 0.685 111 A CB 1.003 18.745 19.000 -2.098 0.000 1.285 111 A HN 2.300 nan 8.150 nan 0.000 0.405 112 G N -0.366 107.395 108.800 -1.732 0.000 2.408 112 G HA2 0.451 4.411 3.960 0.000 0.000 0.682 112 G HA3 0.451 4.411 3.960 0.000 0.000 0.682 112 G C -0.360 174.663 174.900 0.206 0.000 1.303 112 G CA -0.267 44.426 45.100 -0.677 0.000 0.966 112 G HN 1.574 nan 8.290 nan 0.000 0.560 113 S N -0.524 115.345 115.700 0.281 0.000 2.584 113 S HA 0.760 5.230 4.470 0.000 0.000 0.273 113 S C 0.449 175.234 174.600 0.307 0.000 1.311 113 S CA -0.369 58.031 58.200 0.333 0.000 1.034 113 S CB 1.122 64.445 63.200 0.204 0.000 0.939 113 S HN 0.634 nan 8.310 nan 0.000 0.513 114 L N 1.845 123.177 121.223 0.180 0.000 2.301 114 L HA 0.684 5.024 4.340 0.000 0.000 0.264 114 L C -0.474 176.352 176.870 -0.073 0.000 1.016 114 L CA -0.934 53.886 54.840 -0.035 0.000 0.821 114 L CB 1.833 43.833 42.059 -0.099 0.000 1.346 114 L HN 0.649 nan 8.230 nan 0.000 0.429 115 K N 0.421 120.683 120.400 -0.230 0.000 2.523 115 K HA 0.567 4.887 4.320 0.000 0.000 0.257 115 K C -1.848 174.556 176.600 -0.328 0.000 0.932 115 K CA -0.638 55.566 56.287 -0.139 0.000 0.812 115 K CB 2.080 34.530 32.500 -0.083 0.000 1.326 115 K HN 0.160 nan 8.250 nan 0.000 0.433 116 F N 1.149 121.063 119.950 -0.060 0.000 2.426 116 F HA 0.343 4.870 4.527 0.000 0.000 0.348 116 F C -0.150 175.551 175.800 -0.165 0.000 1.124 116 F CA -0.390 57.537 58.000 -0.122 0.000 1.008 116 F CB 2.467 41.438 39.000 -0.048 0.000 1.139 116 F HN 0.436 nan 8.300 nan 0.000 0.452 117 T N 4.434 118.928 114.554 -0.099 0.000 2.792 117 T HA 0.518 4.868 4.350 0.000 0.000 0.280 117 T C -0.857 173.742 174.700 -0.169 0.000 0.990 117 T CA -0.463 61.578 62.100 -0.099 0.000 0.960 117 T CB 0.514 69.333 68.868 -0.082 0.000 0.939 117 T HN 0.126 nan 8.240 nan 0.000 0.439 118 F N 2.514 122.443 119.950 -0.035 0.000 2.443 118 F HA 0.607 5.134 4.527 0.000 0.000 0.335 118 F C -0.079 175.744 175.800 0.037 0.000 1.104 118 F CA -1.201 56.815 58.000 0.026 0.000 1.013 118 F CB 1.301 40.253 39.000 -0.079 0.000 1.136 118 F HN 0.284 nan 8.300 nan 0.000 0.470 119 L N 4.882 126.403 121.223 0.497 0.000 2.287 119 L HA 0.481 4.821 4.340 0.000 0.000 0.287 119 L C -1.204 176.035 176.870 0.614 0.000 1.022 119 L CA -0.524 54.609 54.840 0.490 0.000 0.814 119 L CB 0.505 42.817 42.059 0.423 0.000 1.217 119 L HN 0.459 nan 8.230 nan 0.000 0.420 120 F N 5.485 125.758 119.950 0.537 0.000 2.445 120 F HA 0.282 4.809 4.527 0.000 0.000 0.359 120 F C 0.507 176.433 175.800 0.211 0.000 1.101 120 F CA -0.195 58.010 58.000 0.342 0.000 1.177 120 F CB 0.616 39.745 39.000 0.215 0.000 1.110 120 F HN 0.570 nan 8.300 nan 0.000 0.522 121 C N 5.753 124.811 119.300 -0.403 0.000 2.760 121 C HA 0.409 4.869 4.460 0.000 0.000 0.293 121 C C 1.348 176.043 174.990 -0.492 0.000 1.383 121 C CA -0.356 58.483 59.018 -0.298 0.000 1.771 121 C CB -1.449 26.226 27.740 -0.108 0.000 2.353 121 C HN 1.015 nan 8.230 nan 0.000 0.578 122 G N 1.265 109.392 108.800 -1.121 0.000 2.553 122 G HA2 0.414 4.374 3.960 0.000 0.000 0.278 122 G HA3 0.414 4.374 3.960 0.000 0.000 0.278 122 G C 0.340 175.180 174.900 -0.100 0.000 1.349 122 G CA 0.139 44.891 45.100 -0.580 0.000 1.037 122 G HN 0.552 nan 8.290 nan 0.000 0.508 123 S N -0.685 115.042 115.700 0.044 0.000 2.608 123 S HA 0.098 4.568 4.470 0.000 0.000 0.261 123 S C 1.568 176.264 174.600 0.160 0.000 1.314 123 S CA -0.221 58.031 58.200 0.087 0.000 0.992 123 S CB 0.991 64.232 63.200 0.067 0.000 0.935 123 S HN 0.548 nan 8.310 nan 0.000 0.564 124 M N 0.414 120.084 119.600 0.116 0.000 2.229 124 M HA -0.026 4.454 4.480 0.000 0.000 0.264 124 M C 1.257 177.613 176.300 0.094 0.000 1.063 124 M CA 1.671 57.040 55.300 0.114 0.000 1.114 124 M CB -0.937 31.710 32.600 0.078 0.000 1.387 124 M HN 0.698 nan 8.290 nan 0.000 0.420 125 M N 0.383 120.031 119.600 0.080 0.000 2.557 125 M HA 0.087 4.567 4.480 0.000 0.000 0.259 125 M C 0.778 177.117 176.300 0.064 0.000 1.086 125 M CA 0.348 55.682 55.300 0.058 0.000 1.096 125 M CB -1.428 31.200 32.600 0.046 0.000 1.424 125 M HN 0.206 nan 8.290 nan 0.000 0.488 126 A N 1.239 124.129 122.820 0.117 0.000 2.363 126 A HA 0.454 4.774 4.320 0.000 0.000 0.270 126 A C 0.672 178.248 177.584 -0.012 0.000 1.121 126 A CA -0.267 51.840 52.037 0.118 0.000 0.800 126 A CB 0.140 19.325 19.000 0.308 0.000 1.052 126 A HN 0.452 nan 8.150 nan 0.000 0.493 127 T N -0.630 113.875 114.554 -0.082 0.000 2.910 127 T HA 0.917 5.267 4.350 0.000 0.000 0.287 127 T C -0.016 174.534 174.700 -0.251 0.000 1.050 127 T CA -0.248 61.737 62.100 -0.191 0.000 1.011 127 T CB 1.888 70.688 68.868 -0.113 0.000 1.195 127 T HN 2.240 nan 8.240 nan 0.000 0.540 128 G N 0.227 108.846 108.800 -0.301 0.000 2.358 128 G HA2 0.470 4.430 3.960 0.000 0.000 0.301 128 G HA3 0.470 4.430 3.960 0.000 0.000 0.301 128 G C -2.171 172.550 174.900 -0.298 0.000 1.539 128 G CA -1.086 43.860 45.100 -0.258 0.000 0.893 128 G HN 0.768 nan 8.290 nan 0.000 0.636 129 K N 0.393 120.692 120.400 -0.168 0.000 2.345 129 K HA 0.704 5.024 4.320 0.000 0.000 0.255 129 K C -0.578 175.978 176.600 -0.075 0.000 0.934 129 K CA -0.658 55.547 56.287 -0.137 0.000 0.801 129 K CB 2.415 34.891 32.500 -0.040 0.000 1.137 129 K HN 0.370 nan 8.250 nan 0.000 0.424 130 L N 2.972 124.143 121.223 -0.087 0.000 2.323 130 L HA 0.613 4.953 4.340 0.000 0.000 0.265 130 L C -0.877 176.069 176.870 0.128 0.000 1.012 130 L CA -1.291 53.541 54.840 -0.014 0.000 0.820 130 L CB 1.694 43.687 42.059 -0.111 0.000 1.334 130 L HN 0.462 nan 8.230 nan 0.000 0.427 131 L N 1.754 123.062 121.223 0.142 0.000 2.325 131 L HA 0.596 4.936 4.340 0.000 0.000 0.281 131 L C -1.133 175.854 176.870 0.195 0.000 1.004 131 L CA -0.542 54.416 54.840 0.196 0.000 0.823 131 L CB 1.785 43.943 42.059 0.164 0.000 1.236 131 L HN 0.272 nan 8.230 nan 0.000 0.415 132 V N 3.821 123.859 119.914 0.208 0.000 2.398 132 V HA 0.567 4.687 4.120 0.000 0.000 0.286 132 V C -0.013 176.230 176.094 0.248 0.000 1.026 132 V CA -0.316 62.088 62.300 0.173 0.000 0.868 132 V CB 1.504 33.432 31.823 0.176 0.000 0.982 132 V HN 0.796 nan 8.190 nan 0.000 0.443 133 S N 4.133 119.978 115.700 0.241 0.000 2.536 133 S HA 0.711 5.181 4.470 0.000 0.000 0.287 133 S C -1.660 173.120 174.600 0.300 0.000 1.101 133 S CA -0.512 57.851 58.200 0.271 0.000 0.950 133 S CB 1.531 64.866 63.200 0.224 0.000 1.056 133 S HN 0.690 nan 8.310 nan 0.000 0.481 134 Y N 3.276 123.673 120.300 0.162 0.000 2.326 134 Y HA 0.696 5.246 4.550 0.000 0.000 0.331 134 Y C -0.683 175.301 175.900 0.140 0.000 0.962 134 Y CA -1.067 57.118 58.100 0.141 0.000 1.167 134 Y CB 1.306 39.851 38.460 0.141 0.000 1.148 134 Y HN 0.842 nan 8.280 nan 0.000 0.463 135 A N 9.135 131.844 122.820 -0.185 0.000 2.277 135 A HA 0.659 4.979 4.320 0.000 0.000 0.318 135 A C -2.835 174.432 177.584 -0.528 0.000 1.339 135 A CA -1.926 49.953 52.037 -0.264 0.000 0.875 135 A CB 0.059 19.098 19.000 0.065 0.000 1.158 135 A HN 0.560 nan 8.150 nan 0.000 0.514 136 P HA 0.194 nan 4.420 nan 0.000 0.268 136 P C -2.418 174.755 177.300 -0.211 0.000 1.208 136 P CA -0.640 62.165 63.100 -0.491 0.000 0.777 136 P CB -0.172 31.311 31.700 -0.362 0.000 0.875 137 P HA 0.189 nan 4.420 nan 0.000 0.275 137 P C 0.821 178.123 177.300 0.003 0.000 1.266 137 P CA 0.307 63.353 63.100 -0.090 0.000 0.793 137 P CB 0.180 31.799 31.700 -0.134 0.000 1.074 138 G N -2.192 106.656 108.800 0.080 0.000 2.201 138 G HA2 0.072 4.032 3.960 0.000 0.000 0.212 138 G HA3 0.072 4.032 3.960 0.000 0.000 0.212 138 G C 0.124 175.061 174.900 0.061 0.000 0.994 138 G CA 0.170 45.300 45.100 0.050 0.000 0.644 138 G HN 0.873 nan 8.290 nan 0.000 0.508 139 A N -0.314 122.562 122.820 0.094 0.000 2.437 139 A HA 0.706 5.026 4.320 0.000 0.000 0.288 139 A C -0.534 177.068 177.584 0.031 0.000 1.201 139 A CA -0.265 51.802 52.037 0.049 0.000 0.795 139 A CB 0.807 19.822 19.000 0.025 0.000 1.359 139 A HN 0.124 nan 8.150 nan 0.000 0.435 140 D N 2.126 122.513 120.400 -0.022 0.000 2.520 140 D HA 0.216 4.856 4.640 0.000 0.000 0.243 140 D C -2.107 174.082 176.300 -0.185 0.000 1.160 140 D CA 0.197 54.148 54.000 -0.082 0.000 0.877 140 D CB 0.229 40.992 40.800 -0.063 0.000 1.150 140 D HN 0.140 nan 8.370 nan 0.000 0.494 141 P HA 0.105 nan 4.420 nan 0.000 0.264 141 P C -2.471 174.648 177.300 -0.300 0.000 1.193 141 P CA -1.018 61.639 63.100 -0.739 0.000 0.763 141 P CB -0.339 30.698 31.700 -1.105 0.000 0.810 142 P HA 0.116 nan 4.420 nan 0.000 0.271 142 P C 0.351 177.711 177.300 0.101 0.000 1.226 142 P CA 0.203 63.306 63.100 0.005 0.000 0.765 142 P CB 0.503 32.247 31.700 0.074 0.000 0.835 143 K N 1.547 122.004 120.400 0.096 0.000 2.402 143 K HA 0.200 4.520 4.320 0.000 0.000 0.204 143 K C 0.303 177.055 176.600 0.253 0.000 1.056 143 K CA 0.233 56.613 56.287 0.156 0.000 1.069 143 K CB 0.861 33.392 32.500 0.051 0.000 0.888 143 K HN 0.368 nan 8.250 nan 0.000 0.546 144 K N 0.604 121.092 120.400 0.147 0.000 2.426 144 K HA 0.303 4.624 4.320 0.000 0.000 0.251 144 K C 0.651 176.961 176.600 -0.484 0.000 0.941 144 K CA -0.501 55.795 56.287 0.015 0.000 0.808 144 K CB 2.492 34.971 32.500 -0.035 0.000 1.265 144 K HN -0.196 nan 8.250 nan 0.000 0.432 145 R N 1.628 121.652 120.500 -0.793 0.000 2.117 145 R HA -0.176 4.164 4.340 0.000 0.000 0.243 145 R C 1.613 177.584 176.300 -0.548 0.000 1.143 145 R CA 1.891 57.338 56.100 -1.088 0.000 0.968 145 R CB 0.113 30.086 30.300 -0.544 0.000 0.863 145 R HN 0.501 nan 8.270 nan 0.000 0.444 146 K N 0.025 120.241 120.400 -0.306 0.000 2.074 146 K HA -0.221 4.099 4.320 0.000 0.000 0.209 146 K C 1.791 178.276 176.600 -0.191 0.000 1.048 146 K CA 2.195 58.365 56.287 -0.195 0.000 0.926 146 K CB 0.060 32.487 32.500 -0.121 0.000 0.713 146 K HN 0.154 nan 8.250 nan 0.000 0.444 147 E N -0.465 119.617 120.200 -0.197 0.000 2.086 147 E HA -0.025 4.325 4.350 0.000 0.000 0.190 147 E C 1.694 178.192 176.600 -0.170 0.000 0.975 147 E CA 1.014 57.327 56.400 -0.146 0.000 0.813 147 E CB -0.083 29.558 29.700 -0.099 0.000 0.768 147 E HN 0.359 nan 8.360 nan 0.000 0.457 148 A N 1.392 124.052 122.820 -0.267 0.000 1.972 148 A HA -0.166 4.155 4.320 0.000 0.000 0.219 148 A C 2.077 179.510 177.584 -0.251 0.000 1.169 148 A CA 1.626 53.540 52.037 -0.205 0.000 0.635 148 A CB -0.543 18.291 19.000 -0.277 0.000 0.810 148 A HN 0.283 nan 8.150 nan 0.000 0.446 149 M N -0.033 119.341 119.600 -0.377 0.000 2.460 149 M HA 0.024 4.504 4.480 0.000 0.000 0.263 149 M C 1.336 177.439 176.300 -0.330 0.000 1.071 149 M CA 1.522 56.500 55.300 -0.537 0.000 1.096 149 M CB -1.141 31.220 32.600 -0.399 0.000 1.408 149 M HN 0.386 nan 8.290 nan 0.000 0.463 150 L N -0.191 120.937 121.223 -0.158 0.000 2.418 150 L HA 0.144 4.484 4.340 0.000 0.000 0.218 150 L C 1.594 178.468 176.870 0.006 0.000 1.125 150 L CA 0.122 54.931 54.840 -0.051 0.000 0.835 150 L CB -0.833 41.195 42.059 -0.052 0.000 0.953 150 L HN 0.371 nan 8.230 nan 0.000 0.454 151 G N -0.784 108.022 108.800 0.010 0.000 2.543 151 G HA2 0.236 4.196 3.960 0.000 0.000 0.267 151 G HA3 0.236 4.196 3.960 0.000 0.000 0.267 151 G C -0.411 174.599 174.900 0.183 0.000 1.406 151 G CA -0.332 44.795 45.100 0.045 0.000 1.048 151 G HN -0.096 nan 8.290 nan 0.000 0.548 152 T N 1.310 115.954 114.554 0.151 0.000 2.902 152 T HA 0.406 4.756 4.350 0.000 0.000 0.301 152 T C -0.121 174.772 174.700 0.322 0.000 1.012 152 T CA 0.541 62.773 62.100 0.219 0.000 1.151 152 T CB -0.113 68.922 68.868 0.278 0.000 0.946 152 T HN 0.723 nan 8.240 nan 0.000 0.542 153 H N -0.430 118.714 119.070 0.124 0.000 3.037 153 H HA 0.564 5.120 4.556 0.000 0.000 0.336 153 H C -2.015 173.384 175.328 0.118 0.000 1.323 153 H CA -1.003 55.122 56.048 0.129 0.000 1.159 153 H CB 0.470 30.293 29.762 0.103 0.000 1.882 153 H HN 0.334 nan 8.280 nan 0.000 0.535 154 V N 2.563 122.588 119.914 0.184 0.000 2.487 154 V HA 0.315 4.435 4.120 0.000 0.000 0.298 154 V C 0.390 176.613 176.094 0.215 0.000 1.028 154 V CA -0.684 61.689 62.300 0.122 0.000 0.860 154 V CB 1.684 33.580 31.823 0.121 0.000 0.991 154 V HN 0.601 nan 8.190 nan 0.000 0.427 155 I N 4.547 125.232 120.570 0.193 0.000 2.301 155 I HA 0.211 4.381 4.170 0.000 0.000 0.292 155 I C -0.644 175.624 176.117 0.252 0.000 1.046 155 I CA -0.059 61.373 61.300 0.219 0.000 1.282 155 I CB 0.617 38.721 38.000 0.173 0.000 1.409 155 I HN 0.697 nan 8.210 nan 0.000 0.484 156 W N 8.435 129.764 121.300 0.048 0.000 2.332 156 W HA 0.277 4.937 4.660 0.000 0.000 0.306 156 W C -0.436 176.084 176.519 0.000 0.000 1.149 156 W CA -1.073 56.291 57.345 0.031 0.000 1.271 156 W CB 0.609 30.090 29.460 0.035 0.000 1.243 156 W HN 0.377 nan 8.180 nan 0.000 0.459 157 D N 5.916 126.470 120.400 0.257 0.000 2.313 157 D HA 0.244 4.884 4.640 0.000 0.000 0.239 157 D C -0.063 176.174 176.300 -0.106 0.000 1.142 157 D CA -0.200 53.799 54.000 -0.002 0.000 0.847 157 D CB 0.539 41.367 40.800 0.047 0.000 1.082 157 D HN 0.321 nan 8.370 nan 0.000 0.480 158 I N 3.319 123.619 120.570 -0.449 0.000 2.588 158 I HA 0.465 4.635 4.170 0.000 0.000 0.283 158 I C 1.367 177.369 176.117 -0.192 0.000 1.119 158 I CA 0.472 61.482 61.300 -0.483 0.000 1.419 158 I CB 0.962 38.393 38.000 -0.948 0.000 1.394 158 I HN 0.537 nan 8.210 nan 0.000 0.562 159 G N 4.200 112.979 108.800 -0.036 0.000 2.450 159 G HA2 0.214 4.174 3.960 0.000 0.000 0.273 159 G HA3 0.214 4.174 3.960 0.000 0.000 0.273 159 G C 0.158 175.107 174.900 0.081 0.000 1.221 159 G CA -0.767 44.342 45.100 0.015 0.000 0.900 159 G HN 0.437 nan 8.290 nan 0.000 0.483 160 L N 0.395 121.662 121.223 0.073 0.000 2.046 160 L HA 0.013 4.353 4.340 0.000 0.000 0.208 160 L C 1.024 177.955 176.870 0.102 0.000 1.077 160 L CA 0.864 55.753 54.840 0.082 0.000 0.747 160 L CB -0.335 41.759 42.059 0.059 0.000 0.896 160 L HN 0.270 nan 8.230 nan 0.000 0.432 161 Q N 0.794 120.658 119.800 0.108 0.000 2.324 161 Q HA 0.023 4.363 4.340 0.000 0.000 0.257 161 Q C 1.383 177.498 176.000 0.192 0.000 1.080 161 Q CA 0.414 56.288 55.803 0.118 0.000 0.907 161 Q CB 1.024 29.821 28.738 0.098 0.000 1.274 161 Q HN 0.326 nan 8.270 nan 0.000 0.434 162 S N 0.912 116.730 115.700 0.197 0.000 2.442 162 S HA -0.033 4.437 4.470 0.000 0.000 0.236 162 S C 0.648 175.501 174.600 0.422 0.000 1.007 162 S CA 0.372 58.751 58.200 0.299 0.000 0.965 162 S CB 0.327 63.673 63.200 0.243 0.000 0.773 162 S HN 0.347 nan 8.310 nan 0.000 0.504 163 S N -0.582 115.263 115.700 0.241 0.000 2.599 163 S HA 0.713 5.183 4.470 0.000 0.000 0.294 163 S C -0.985 173.487 174.600 -0.214 0.000 1.094 163 S CA -0.775 57.464 58.200 0.064 0.000 0.931 163 S CB 1.769 64.976 63.200 0.012 0.000 1.093 163 S HN 0.497 nan 8.310 nan 0.000 0.488 164 C N 1.879 120.826 119.300 -0.590 0.000 2.686 164 C HA 0.750 5.210 4.460 0.000 0.000 0.318 164 C C -0.599 174.203 174.990 -0.313 0.000 1.160 164 C CA -0.164 58.494 59.018 -0.600 0.000 1.396 164 C CB 0.806 27.775 27.740 -1.284 0.000 1.924 164 C HN 0.900 nan 8.230 nan 0.000 0.471 165 T N 6.183 120.651 114.554 -0.142 0.000 2.771 165 T HA 0.455 4.805 4.350 0.000 0.000 0.281 165 T C -0.408 174.316 174.700 0.040 0.000 0.982 165 T CA -0.159 61.920 62.100 -0.035 0.000 0.978 165 T CB 1.198 70.043 68.868 -0.038 0.000 0.930 165 T HN 0.789 nan 8.240 nan 0.000 0.447 166 M N 4.343 124.023 119.600 0.133 0.000 2.205 166 M HA 0.543 5.023 4.480 0.000 0.000 0.344 166 M C -1.306 175.097 176.300 0.172 0.000 1.085 166 M CA -0.737 54.665 55.300 0.169 0.000 1.001 166 M CB 0.843 33.589 32.600 0.243 0.000 1.626 166 M HN 0.287 nan 8.290 nan 0.000 0.442 167 V N 5.663 125.655 119.914 0.129 0.000 2.461 167 V HA 0.229 4.349 4.120 0.000 0.000 0.275 167 V C -0.152 176.023 176.094 0.134 0.000 1.047 167 V CA -0.665 61.702 62.300 0.112 0.000 0.955 167 V CB 1.264 33.136 31.823 0.082 0.000 0.988 167 V HN 0.674 nan 8.190 nan 0.000 0.471 168 V N 8.505 128.479 119.914 0.100 0.000 2.322 168 V HA 0.233 4.353 4.120 0.000 0.000 0.258 168 V C -2.028 174.097 176.094 0.052 0.000 1.074 168 V CA -1.613 60.655 62.300 -0.052 0.000 0.909 168 V CB 0.782 32.489 31.823 -0.195 0.000 1.090 168 V HN 0.766 nan 8.190 nan 0.000 0.486 169 P HA -0.054 nan 4.420 nan 0.000 0.271 169 P C 0.080 177.544 177.300 0.273 0.000 1.216 169 P CA -0.413 62.809 63.100 0.204 0.000 0.776 169 P CB 0.582 32.396 31.700 0.189 0.000 0.881 170 W N 5.908 127.256 121.300 0.079 0.000 2.804 170 W HA 0.146 4.806 4.660 0.000 0.000 0.360 170 W C -1.410 175.131 176.519 0.037 0.000 1.386 170 W CA 0.111 57.483 57.345 0.046 0.000 1.407 170 W CB -0.193 29.252 29.460 -0.025 0.000 1.534 170 W HN 0.260 nan 8.180 nan 0.000 0.552 171 I N 6.780 127.179 120.570 -0.286 0.000 2.448 171 I HA 0.153 4.323 4.170 0.000 0.000 0.281 171 I C -0.195 175.536 176.117 -0.643 0.000 1.027 171 I CA -0.252 60.828 61.300 -0.367 0.000 1.111 171 I CB 1.600 39.570 38.000 -0.051 0.000 1.236 171 I HN 0.193 nan 8.210 nan 0.000 0.452 172 S N 4.061 119.224 115.700 -0.895 0.000 2.537 172 S HA 0.315 4.785 4.470 0.000 0.000 0.270 172 S C 0.405 174.664 174.600 -0.568 0.000 1.142 172 S CA -0.757 56.907 58.200 -0.894 0.000 0.870 172 S CB 1.399 63.632 63.200 -1.612 0.000 1.112 172 S HN 0.696 nan 8.310 nan 0.000 0.466 173 N N 2.021 120.458 118.700 -0.439 0.000 2.173 173 N HA -0.020 4.720 4.740 0.000 0.000 0.184 173 N C 0.824 176.180 175.510 -0.257 0.000 1.025 173 N CA 1.546 54.407 53.050 -0.315 0.000 0.852 173 N CB -1.550 36.736 38.487 -0.335 0.000 0.998 173 N HN 0.728 nan 8.380 nan 0.000 0.427 174 T N -1.946 112.433 114.554 -0.292 0.000 2.868 174 T HA 0.237 4.587 4.350 0.000 0.000 0.292 174 T C 1.384 176.075 174.700 -0.015 0.000 1.028 174 T CA 0.126 62.147 62.100 -0.131 0.000 1.059 174 T CB 1.124 69.919 68.868 -0.120 0.000 0.991 174 T HN 0.396 nan 8.240 nan 0.000 0.531 175 T N -2.124 112.472 114.554 0.069 0.000 3.055 175 T HA 0.109 4.459 4.350 0.000 0.000 0.265 175 T C -0.117 174.618 174.700 0.058 0.000 1.111 175 T CA 0.393 62.570 62.100 0.128 0.000 1.118 175 T CB -0.611 68.315 68.868 0.096 0.000 0.909 175 T HN 0.679 nan 8.240 nan 0.000 0.501 176 Y N 0.020 120.305 120.300 -0.026 0.000 2.534 176 Y HA 0.605 5.155 4.550 0.000 0.000 0.345 176 Y C 0.141 175.920 175.900 -0.202 0.000 1.031 176 Y CA -1.465 56.540 58.100 -0.159 0.000 1.022 176 Y CB 1.816 40.127 38.460 -0.247 0.000 1.292 176 Y HN -0.143 nan 8.280 nan 0.000 0.459 177 R N 1.404 121.793 120.500 -0.186 0.000 2.643 177 R HA 0.425 4.765 4.340 0.000 0.000 0.272 177 R C -0.762 175.543 176.300 0.009 0.000 0.995 177 R CA -1.126 54.829 56.100 -0.241 0.000 1.032 177 R CB 1.138 31.094 30.300 -0.574 0.000 1.126 177 R HN 0.586 nan 8.270 nan 0.000 0.505 178 Q N 0.651 120.543 119.800 0.152 0.000 2.373 178 Q HA 0.060 4.400 4.340 0.000 0.000 0.255 178 Q C 0.438 176.680 176.000 0.404 0.000 0.980 178 Q CA 0.273 56.257 55.803 0.301 0.000 0.882 178 Q CB 1.027 29.910 28.738 0.242 0.000 1.249 178 Q HN 0.688 nan 8.270 nan 0.000 0.438 179 T N -1.383 113.402 114.554 0.385 0.000 3.332 179 T HA 0.419 4.769 4.350 0.000 0.000 0.246 179 T C 0.613 175.441 174.700 0.213 0.000 0.943 179 T CA -0.276 62.031 62.100 0.344 0.000 0.922 179 T CB -1.078 67.957 68.868 0.278 0.000 1.086 179 T HN 0.504 nan 8.240 nan 0.000 0.590 180 I N -3.887 116.807 120.570 0.207 0.000 3.174 180 I HA 0.646 4.816 4.170 0.000 0.000 0.313 180 I C -1.390 174.820 176.117 0.155 0.000 1.155 180 I CA -1.523 59.865 61.300 0.147 0.000 0.977 180 I CB 1.606 39.676 38.000 0.117 0.000 1.248 180 I HN -0.282 nan 8.210 nan 0.000 0.453 181 D N 2.601 123.075 120.400 0.123 0.000 2.401 181 D HA 0.291 4.931 4.640 0.000 0.000 0.254 181 D C -0.996 175.377 176.300 0.121 0.000 1.192 181 D CA 1.084 55.157 54.000 0.122 0.000 0.885 181 D CB 0.740 41.600 40.800 0.100 0.000 1.147 181 D HN 0.651 nan 8.370 nan 0.000 0.478 182 D N 0.180 120.659 120.400 0.132 0.000 2.966 182 D HA 0.160 4.800 4.640 0.000 0.000 0.222 182 D C 0.353 176.732 176.300 0.132 0.000 1.292 182 D CA -0.521 53.559 54.000 0.134 0.000 0.907 182 D CB 1.312 42.205 40.800 0.154 0.000 1.621 182 D HN -0.032 nan 8.370 nan 0.000 0.557 183 S N 2.278 118.058 115.700 0.133 0.000 2.368 183 S HA -0.094 4.376 4.470 0.000 0.000 0.225 183 S C 1.527 176.209 174.600 0.137 0.000 1.030 183 S CA 0.463 58.738 58.200 0.124 0.000 0.999 183 S CB -0.333 62.941 63.200 0.122 0.000 0.844 183 S HN 0.615 nan 8.310 nan 0.000 0.459 184 F N 2.962 122.925 119.950 0.020 0.000 2.161 184 F HA -0.119 4.408 4.527 0.000 0.000 0.300 184 F C 2.063 177.854 175.800 -0.014 0.000 1.089 184 F CA 1.629 59.631 58.000 0.002 0.000 1.282 184 F CB -0.473 38.528 39.000 0.003 0.000 1.010 184 F HN 0.236 nan 8.300 nan 0.000 0.485 185 T N -1.233 113.302 114.554 -0.032 0.000 3.269 185 T HA 0.167 4.517 4.350 0.000 0.000 0.269 185 T C 0.173 174.835 174.700 -0.062 0.000 0.993 185 T CA -0.574 61.439 62.100 -0.145 0.000 0.909 185 T CB -0.999 67.845 68.868 -0.040 0.000 1.115 185 T HN 0.481 nan 8.240 nan 0.000 0.543 186 E N 0.309 120.483 120.200 -0.042 0.000 2.415 186 E HA 0.324 4.674 4.350 0.000 0.000 0.262 186 E C 0.919 177.497 176.600 -0.036 0.000 1.038 186 E CA -0.268 56.130 56.400 -0.003 0.000 0.921 186 E CB 0.551 30.246 29.700 -0.008 0.000 0.950 186 E HN 0.255 nan 8.360 nan 0.000 0.438 187 G N 1.756 110.577 108.800 0.036 0.000 3.020 187 G HA2 0.452 4.412 3.960 0.000 0.000 0.217 187 G HA3 0.452 4.412 3.960 0.000 0.000 0.217 187 G C 0.697 175.632 174.900 0.058 0.000 1.144 187 G CA 0.265 45.424 45.100 0.099 0.000 0.760 187 G HN 1.036 nan 8.290 nan 0.000 0.548 188 G N -0.743 107.907 108.800 -0.249 0.000 2.447 188 G HA2 0.009 3.969 3.960 0.000 0.000 0.220 188 G HA3 0.009 3.969 3.960 0.000 0.000 0.220 188 G C -1.185 173.292 174.900 -0.706 0.000 1.261 188 G CA -0.737 44.010 45.100 -0.588 0.000 1.000 188 G HN 0.429 nan 8.290 nan 0.000 0.515 189 Y N -0.899 119.529 120.300 0.214 0.000 2.373 189 Y HA 0.732 5.282 4.550 0.000 0.000 0.336 189 Y C 0.288 176.329 175.900 0.236 0.000 0.979 189 Y CA -0.884 57.327 58.100 0.185 0.000 1.080 189 Y CB 1.826 40.347 38.460 0.103 0.000 1.190 189 Y HN 0.565 nan 8.280 nan 0.000 0.446 190 I N 3.369 124.113 120.570 0.291 0.000 2.377 190 I HA 0.607 4.777 4.170 0.000 0.000 0.293 190 I C -0.262 175.931 176.117 0.127 0.000 0.987 190 I CA 0.090 61.483 61.300 0.155 0.000 1.185 190 I CB 1.389 39.318 38.000 -0.119 0.000 1.341 190 I HN 0.689 nan 8.210 nan 0.000 0.455 191 S N 4.981 120.755 115.700 0.122 0.000 2.579 191 S HA 0.868 5.338 4.470 0.000 0.000 0.272 191 S C -1.165 173.415 174.600 -0.033 0.000 1.141 191 S CA -0.806 57.410 58.200 0.027 0.000 0.843 191 S CB 1.841 65.113 63.200 0.120 0.000 1.122 191 S HN 0.213 nan 8.310 nan 0.000 0.468 192 V N 1.967 121.702 119.914 -0.297 0.000 2.656 192 V HA 0.711 4.831 4.120 0.000 0.000 0.307 192 V C -1.410 174.369 176.094 -0.524 0.000 1.051 192 V CA -0.485 61.632 62.300 -0.306 0.000 0.893 192 V CB 1.246 32.777 31.823 -0.488 0.000 0.999 192 V HN 0.884 nan 8.190 nan 0.000 0.426 193 F N 1.735 121.582 119.950 -0.172 0.000 2.593 193 F HA 0.610 5.137 4.527 0.000 0.000 0.320 193 F C -0.438 175.260 175.800 -0.169 0.000 1.060 193 F CA -0.987 56.931 58.000 -0.137 0.000 0.940 193 F CB 1.594 40.574 39.000 -0.033 0.000 1.268 193 F HN 0.334 nan 8.300 nan 0.000 0.475 194 Y N 1.343 121.725 120.300 0.137 0.000 2.402 194 Y HA 0.148 4.698 4.550 0.000 0.000 0.333 194 Y C 1.226 177.262 175.900 0.226 0.000 1.076 194 Y CA 0.152 58.312 58.100 0.101 0.000 1.299 194 Y CB 0.944 39.420 38.460 0.027 0.000 1.197 194 Y HN 0.580 nan 8.280 nan 0.000 0.517 195 Q N 1.870 121.844 119.800 0.291 0.000 2.107 195 Q HA -0.033 4.307 4.340 0.000 0.000 0.195 195 Q C 1.312 177.398 176.000 0.144 0.000 0.964 195 Q CA 1.917 57.844 55.803 0.208 0.000 0.833 195 Q CB 0.116 28.921 28.738 0.111 0.000 0.910 195 Q HN 0.851 nan 8.270 nan 0.000 0.465 196 T N -1.778 112.857 114.554 0.134 0.000 2.818 196 T HA 0.440 4.790 4.350 0.000 0.000 0.177 196 T C 0.128 174.948 174.700 0.200 0.000 0.760 196 T CA -0.094 62.043 62.100 0.062 0.000 1.490 196 T CB 0.044 68.912 68.868 -0.001 0.000 2.555 196 T HN 0.401 nan 8.240 nan 0.000 0.410 197 R N -0.733 119.832 120.500 0.108 0.000 2.733 197 R HA 0.573 4.913 4.340 0.000 0.000 0.272 197 R C -1.476 174.853 176.300 0.049 0.000 1.029 197 R CA -1.046 55.091 56.100 0.062 0.000 0.888 197 R CB 0.677 30.949 30.300 -0.047 0.000 1.251 197 R HN 0.296 nan 8.270 nan 0.000 0.464 198 I N 2.224 122.830 120.570 0.059 0.000 2.556 198 I HA 0.184 4.354 4.170 0.000 0.000 0.284 198 I C -0.062 176.059 176.117 0.007 0.000 1.114 198 I CA -0.311 61.018 61.300 0.048 0.000 1.418 198 I CB 1.167 39.250 38.000 0.138 0.000 1.394 198 I HN 0.372 nan 8.210 nan 0.000 0.552 199 V N 7.231 127.141 119.914 -0.007 0.000 2.540 199 V HA 0.562 4.682 4.120 0.000 0.000 0.302 199 V C -0.026 176.075 176.094 0.011 0.000 1.035 199 V CA -0.706 61.591 62.300 -0.005 0.000 0.873 199 V CB 2.284 34.096 31.823 -0.018 0.000 0.992 199 V HN 0.574 nan 8.190 nan 0.000 0.428 200 V N 2.874 122.798 119.914 0.018 0.000 3.001 200 V HA 0.832 4.952 4.120 0.000 0.000 0.314 200 V C -2.506 173.597 176.094 0.016 0.000 1.099 200 V CA -1.909 60.407 62.300 0.027 0.000 0.989 200 V CB 1.665 33.513 31.823 0.041 0.000 1.040 200 V HN 0.711 nan 8.190 nan 0.000 0.434 201 P HA 0.480 nan 4.420 nan 0.000 0.289 201 P C -0.225 177.082 177.300 0.012 0.000 1.299 201 P CA -0.769 62.338 63.100 0.011 0.000 0.766 201 P CB 0.526 32.233 31.700 0.013 0.000 1.226 202 L N -0.796 120.433 121.223 0.009 0.000 2.474 202 L HA 0.047 4.387 4.340 0.000 0.000 0.259 202 L C 0.870 177.747 176.870 0.011 0.000 1.232 202 L CA 0.045 54.889 54.840 0.008 0.000 0.821 202 L CB -0.463 41.599 42.059 0.006 0.000 1.108 202 L HN 0.499 nan 8.230 nan 0.000 0.495 203 S N -0.868 114.838 115.700 0.010 0.000 3.635 203 S HA -0.158 4.312 4.470 0.000 0.000 0.328 203 S C -0.041 174.568 174.600 0.015 0.000 1.135 203 S CA 0.978 59.185 58.200 0.011 0.000 0.942 203 S CB -1.486 61.720 63.200 0.011 0.000 0.930 203 S HN 0.838 nan 8.310 nan 0.000 0.512 204 T N 2.332 116.896 114.554 0.017 0.000 2.893 204 T HA 0.553 4.903 4.350 0.000 0.000 0.293 204 T C -2.823 171.890 174.700 0.022 0.000 1.027 204 T CA -1.401 60.712 62.100 0.023 0.000 0.988 204 T CB 1.868 70.754 68.868 0.030 0.000 1.043 204 T HN -0.135 nan 8.240 nan 0.000 0.461 205 P HA 0.234 nan 4.420 nan 0.000 0.263 205 P C 0.285 177.601 177.300 0.026 0.000 1.195 205 P CA -0.136 62.974 63.100 0.017 0.000 0.762 205 P CB 0.692 32.398 31.700 0.009 0.000 0.799 206 R N 1.219 121.732 120.500 0.021 0.000 2.297 206 R HA 0.101 4.441 4.340 0.000 0.000 0.197 206 R C 0.408 176.726 176.300 0.030 0.000 0.943 206 R CA 0.454 56.569 56.100 0.025 0.000 1.038 206 R CB 0.334 30.642 30.300 0.012 0.000 0.957 206 R HN 0.605 nan 8.270 nan 0.000 0.484 207 E N 1.123 121.337 120.200 0.023 0.000 2.266 207 E HA 0.391 4.741 4.350 0.000 0.000 0.268 207 E C -0.358 176.244 176.600 0.003 0.000 0.879 207 E CA -0.617 55.797 56.400 0.022 0.000 0.762 207 E CB 2.110 31.818 29.700 0.014 0.000 1.199 207 E HN -0.085 nan 8.360 nan 0.000 0.422 208 M N -0.132 119.463 119.600 -0.008 0.000 2.833 208 M HA 0.515 4.995 4.480 0.000 0.000 0.270 208 M C -1.988 174.262 176.300 -0.084 0.000 1.209 208 M CA -0.866 54.387 55.300 -0.079 0.000 0.826 208 M CB 1.689 34.179 32.600 -0.183 0.000 1.657 208 M HN 0.200 nan 8.290 nan 0.000 0.492 209 D N 2.161 122.488 120.400 -0.122 0.000 2.198 209 D HA 0.793 5.433 4.640 0.000 0.000 0.247 209 D C -0.368 175.888 176.300 -0.074 0.000 1.010 209 D CA -0.182 53.781 54.000 -0.062 0.000 0.880 209 D CB 2.397 43.190 40.800 -0.012 0.000 1.209 209 D HN 0.736 nan 8.370 nan 0.000 0.451 210 I N -1.984 118.616 120.570 0.049 0.000 2.693 210 I HA 0.566 4.736 4.170 0.000 0.000 0.303 210 I C -0.959 175.295 176.117 0.229 0.000 1.025 210 I CA -0.981 60.433 61.300 0.189 0.000 1.086 210 I CB 1.629 39.824 38.000 0.324 0.000 1.268 210 I HN 0.032 nan 8.210 nan 0.000 0.440 211 L N 3.874 125.274 121.223 0.296 0.000 2.346 211 L HA 0.811 5.151 4.340 0.000 0.000 0.274 211 L C 0.236 177.248 176.870 0.238 0.000 1.007 211 L CA -0.648 54.316 54.840 0.206 0.000 0.818 211 L CB 1.873 43.983 42.059 0.086 0.000 1.284 211 L HN 0.881 nan 8.230 nan 0.000 0.424 212 G N 1.250 110.135 108.800 0.142 0.000 2.448 212 G HA2 0.766 4.726 3.960 0.000 0.000 0.324 212 G HA3 0.766 4.726 3.960 0.000 0.000 0.324 212 G C -1.504 173.141 174.900 -0.424 0.000 1.203 212 G CA -0.276 44.789 45.100 -0.059 0.000 0.954 212 G HN 0.265 nan 8.290 nan 0.000 0.480 213 F N 0.052 119.880 119.950 -0.203 0.000 2.576 213 F HA 0.655 5.182 4.527 0.000 0.000 0.313 213 F C -0.041 175.568 175.800 -0.319 0.000 1.078 213 F CA -1.022 56.854 58.000 -0.206 0.000 0.921 213 F CB 2.627 41.518 39.000 -0.182 0.000 1.232 213 F HN 0.399 nan 8.300 nan 0.000 0.459 214 V N 2.176 121.961 119.914 -0.215 0.000 2.735 214 V HA 0.891 5.011 4.120 0.000 0.000 0.310 214 V C -1.095 174.768 176.094 -0.384 0.000 1.061 214 V CA -0.261 61.723 62.300 -0.527 0.000 0.913 214 V CB 2.003 33.384 31.823 -0.736 0.000 1.005 214 V HN 0.906 nan 8.190 nan 0.000 0.428 215 S N 4.616 120.052 115.700 -0.441 0.000 2.570 215 S HA 0.890 5.360 4.470 0.000 0.000 0.270 215 S C -0.458 173.884 174.600 -0.431 0.000 1.149 215 S CA -0.274 57.703 58.200 -0.373 0.000 0.837 215 S CB 1.500 64.544 63.200 -0.260 0.000 1.124 215 S HN 1.697 nan 8.310 nan 0.000 0.465 216 A N 0.500 123.024 122.820 -0.493 0.000 2.351 216 A HA 0.629 4.949 4.320 0.000 0.000 0.257 216 A C 0.442 177.874 177.584 -0.254 0.000 1.087 216 A CA -0.519 51.176 52.037 -0.570 0.000 0.798 216 A CB -0.404 18.060 19.000 -0.893 0.000 1.033 216 A HN 1.007 nan 8.150 nan 0.000 0.488 217 C N 0.162 119.404 119.300 -0.097 0.000 2.411 217 C HA 0.217 4.677 4.460 0.000 0.000 0.358 217 C C 2.174 177.170 174.990 0.010 0.000 1.349 217 C CA 0.081 59.084 59.018 -0.023 0.000 2.326 217 C CB 0.266 28.025 27.740 0.031 0.000 2.166 217 C HN 1.035 nan 8.230 nan 0.000 0.609 218 N N 0.378 119.079 118.700 0.002 0.000 2.571 218 N HA -0.115 4.625 4.740 0.000 0.000 0.189 218 N C 0.160 175.677 175.510 0.011 0.000 1.154 218 N CA 0.820 53.871 53.050 0.002 0.000 0.907 218 N CB -0.260 38.220 38.487 -0.011 0.000 0.977 218 N HN 0.798 nan 8.380 nan 0.000 0.449 219 D N -0.558 119.856 120.400 0.023 0.000 2.368 219 D HA -0.002 4.638 4.640 0.000 0.000 0.218 219 D C -0.494 175.769 176.300 -0.062 0.000 1.112 219 D CA -0.629 53.352 54.000 -0.031 0.000 0.834 219 D CB -0.561 40.210 40.800 -0.048 0.000 0.953 219 D HN 0.202 nan 8.370 nan 0.000 0.505 220 F N 2.242 122.111 119.950 -0.135 0.000 2.404 220 F HA 0.459 4.986 4.527 0.000 0.000 0.345 220 F C 0.174 175.897 175.800 -0.128 0.000 1.110 220 F CA -0.404 57.512 58.000 -0.141 0.000 1.130 220 F CB 1.220 40.167 39.000 -0.090 0.000 1.129 220 F HN -0.018 nan 8.300 nan 0.000 0.500 221 S N 4.783 120.269 115.700 -0.357 0.000 2.618 221 S HA 0.872 5.342 4.470 0.000 0.000 0.277 221 S C -1.059 173.485 174.600 -0.093 0.000 1.138 221 S CA -0.556 57.567 58.200 -0.128 0.000 0.844 221 S CB 1.467 64.614 63.200 -0.087 0.000 1.127 221 S HN 0.951 nan 8.310 nan 0.000 0.474 222 V N -1.236 118.656 119.914 -0.035 0.000 3.040 222 V HA 0.993 5.113 4.120 0.000 0.000 0.312 222 V C -0.693 175.280 176.094 -0.202 0.000 1.115 222 V CA -1.116 61.145 62.300 -0.064 0.000 0.998 222 V CB 1.495 33.126 31.823 -0.320 0.000 1.042 222 V HN 1.462 nan 8.190 nan 0.000 0.433 223 R N 2.195 122.635 120.500 -0.100 0.000 2.747 223 R HA 0.743 5.083 4.340 0.000 0.000 0.272 223 R C -0.873 175.507 176.300 0.133 0.000 1.032 223 R CA -0.951 55.136 56.100 -0.022 0.000 0.896 223 R CB 1.417 31.578 30.300 -0.232 0.000 1.253 223 R HN 1.195 nan 8.270 nan 0.000 0.461 224 L N 1.418 122.684 121.223 0.071 0.000 3.423 224 L HA -0.171 4.169 4.340 0.000 0.000 0.671 224 L C -0.832 176.022 176.870 -0.027 0.000 1.083 224 L CA -0.172 54.641 54.840 -0.046 0.000 1.201 224 L CB -0.282 41.603 42.059 -0.290 0.000 1.578 224 L HN 0.670 nan 8.230 nan 0.000 0.839 225 L N 5.407 126.582 121.223 -0.080 0.000 2.514 225 L HA 0.284 4.624 4.340 0.000 0.000 0.280 225 L C 0.684 177.412 176.870 -0.236 0.000 1.223 225 L CA 1.157 55.771 54.840 -0.378 0.000 0.864 225 L CB 0.460 42.355 42.059 -0.273 0.000 1.118 225 L HN 0.610 nan 8.230 nan 0.000 0.494 226 R N 2.222 122.578 120.500 -0.241 0.000 2.710 226 R HA 0.489 4.829 4.340 0.000 0.000 0.270 226 R C -1.357 174.895 176.300 -0.079 0.000 1.021 226 R CA -0.986 55.037 56.100 -0.128 0.000 0.889 226 R CB 0.752 30.986 30.300 -0.110 0.000 1.243 226 R HN 0.464 nan 8.270 nan 0.000 0.464 227 D N 0.959 121.323 120.400 -0.059 0.000 2.362 227 D HA 0.072 4.712 4.640 0.000 0.000 0.242 227 D C -0.421 175.765 176.300 -0.189 0.000 1.132 227 D CA 0.451 54.414 54.000 -0.061 0.000 0.907 227 D CB 1.742 42.524 40.800 -0.029 0.000 1.195 227 D HN 0.429 nan 8.370 nan 0.000 0.429 228 T N -1.201 113.146 114.554 -0.344 0.000 2.922 228 T HA 0.198 4.548 4.350 0.000 0.000 0.285 228 T C 1.279 175.901 174.700 -0.130 0.000 1.005 228 T CA -0.572 61.293 62.100 -0.391 0.000 1.061 228 T CB 0.857 69.249 68.868 -0.793 0.000 1.007 228 T HN 0.395 nan 8.240 nan 0.000 0.502 229 T N 0.327 114.871 114.554 -0.017 0.000 3.129 229 T HA 0.114 4.464 4.350 0.000 0.000 0.251 229 T C 1.145 175.845 174.700 0.000 0.000 1.117 229 T CA 0.376 62.473 62.100 -0.006 0.000 1.034 229 T CB -0.409 68.443 68.868 -0.027 0.000 0.968 229 T HN 0.787 nan 8.240 nan 0.000 0.526 230 H N -0.142 118.864 119.070 -0.106 0.000 2.543 230 H HA 0.465 5.021 4.556 0.000 0.000 0.269 230 H C -0.301 175.027 175.328 0.000 0.000 1.005 230 H CA -0.142 55.887 56.048 -0.033 0.000 1.146 230 H CB 0.298 30.038 29.762 -0.036 0.000 1.353 230 H HN 0.334 nan 8.280 nan 0.000 0.595 231 I N 1.035 121.648 120.570 0.072 0.000 2.918 231 I HA 0.163 4.333 4.170 0.000 0.000 0.301 231 I C -1.350 174.785 176.117 0.029 0.000 1.312 231 I CA -0.601 60.734 61.300 0.058 0.000 1.007 231 I CB 2.247 40.295 38.000 0.080 0.000 1.281 231 I HN 0.159 nan 8.210 nan 0.000 0.440 232 E N 4.396 124.609 120.200 0.023 0.000 2.454 232 E HA 0.469 4.819 4.350 0.000 0.000 0.279 232 E C -1.724 174.885 176.600 0.014 0.000 1.029 232 E CA -1.036 55.372 56.400 0.014 0.000 0.831 232 E CB 1.778 31.480 29.700 0.003 0.000 1.405 232 E HN 0.467 nan 8.360 nan 0.000 0.463 233 Q N 1.097 120.903 119.800 0.011 0.000 2.444 233 Q HA 0.229 4.569 4.340 0.000 0.000 0.251 233 Q C -1.434 174.570 176.000 0.007 0.000 0.939 233 Q CA -0.809 55.000 55.803 0.011 0.000 0.740 233 Q CB 1.156 29.902 28.738 0.013 0.000 1.308 233 Q HN 0.215 nan 8.270 nan 0.000 0.461 234 K N 2.568 122.971 120.400 0.005 0.000 2.284 234 K HA 0.586 4.906 4.320 0.000 0.000 0.287 234 K C -0.023 176.579 176.600 0.003 0.000 1.081 234 K CA 0.684 56.972 56.287 0.003 0.000 0.910 234 K CB 0.948 33.449 32.500 0.001 0.000 1.088 234 K HN 0.879 nan 8.250 nan 0.000 0.478 235 A N 0.000 122.822 122.820 0.003 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.039 52.037 0.004 0.000 0.836 235 A CB 0.000 19.002 19.000 0.003 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486