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 1ipf_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGRWNLEGCT ALVTGGSRGI GYGIVEELAS LGASVYTCSR NQKELNDCLT DATA SEQUENCE QWRSKGFKVE ASVCDLSSRS ERQELMNTVA NHFHGKLNIL VNNAGIVIYK DATA SEQUENCE EAKDYTVEDY SLIMSINFEA AYHLSVLAHP FLKASERGNV VFISSVSGAL DATA SEQUENCE AVPYEAVYGA TKGAMDQLTR CLAFEWAKDN IRVNGVGPGV IATSLVEMTI DATA SEQUENCE QDPEQKENLN KLIDRCALRR MGEPKELAAM VAFLCFPAAS YVTGQIIYVD DATA SEQUENCE GGLMANCGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.065 0.000 1.274 2 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 3 G N 0.011 108.763 108.800 -0.080 0.000 2.504 3 G HA2 0.475 4.435 3.960 -0.000 0.000 0.288 3 G HA3 0.475 4.435 3.960 -0.000 0.000 0.288 3 G C 0.745 175.556 174.900 -0.150 0.000 1.182 3 G CA -0.098 44.948 45.100 -0.089 0.000 0.894 3 G HN 1.038 nan 8.290 nan 0.000 0.521 4 R N -0.344 120.062 120.500 -0.156 0.000 2.119 4 R HA -0.144 4.196 4.340 -0.000 0.000 0.246 4 R C 0.456 176.454 176.300 -0.503 0.000 1.146 4 R CA 1.596 57.514 56.100 -0.303 0.000 0.962 4 R CB -0.118 30.015 30.300 -0.278 0.000 0.863 4 R HN 0.642 nan 8.270 nan 0.000 0.442 5 W N 0.918 122.029 121.300 -0.316 0.000 2.159 5 W HA 0.230 4.890 4.660 -0.000 0.000 0.375 5 W C -0.536 175.360 176.519 -1.038 0.000 0.794 5 W CA -0.821 56.128 57.345 -0.659 0.000 2.716 5 W CB 0.311 29.589 29.460 -0.304 0.000 1.583 5 W HN 0.196 nan 8.180 nan 0.000 0.702 6 N N -1.043 117.203 118.700 -0.757 0.000 3.227 6 N HA 0.322 5.062 4.740 -0.000 0.000 0.241 6 N C -1.124 174.281 175.510 -0.176 0.000 1.480 6 N CA -0.847 51.918 53.050 -0.476 0.000 0.886 6 N CB 0.736 39.105 38.487 -0.197 0.000 1.406 6 N HN -0.041 nan 8.380 nan 0.000 0.514 7 L N -0.593 120.618 121.223 -0.020 0.000 3.202 7 L HA 0.396 4.735 4.340 -0.000 0.000 0.278 7 L C -0.248 176.612 176.870 -0.017 0.000 1.268 7 L CA -0.505 54.349 54.840 0.024 0.000 1.034 7 L CB 0.094 42.202 42.059 0.081 0.000 1.407 7 L HN 0.445 nan 8.230 nan 0.000 0.581 8 E N 2.042 122.224 120.200 -0.029 0.000 2.603 8 E HA 0.097 4.447 4.350 -0.000 0.000 0.242 8 E C 1.148 177.733 176.600 -0.026 0.000 1.083 8 E CA 1.010 57.397 56.400 -0.022 0.000 0.950 8 E CB 0.635 30.322 29.700 -0.022 0.000 0.952 8 E HN 0.543 nan 8.360 nan 0.000 0.498 9 G N 2.821 111.607 108.800 -0.025 0.000 2.279 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.223 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.223 9 G C 0.527 175.391 174.900 -0.059 0.000 1.015 9 G CA -0.121 44.961 45.100 -0.030 0.000 0.621 9 G HN 0.606 nan 8.290 nan 0.000 0.506 10 C N 3.161 122.418 119.300 -0.072 0.000 2.662 10 C HA 0.582 5.042 4.460 -0.000 0.000 0.420 10 C C 1.470 176.345 174.990 -0.191 0.000 1.314 10 C CA 0.541 59.489 59.018 -0.116 0.000 1.963 10 C CB -0.016 27.672 27.740 -0.087 0.000 2.686 10 C HN 0.868 nan 8.230 nan 0.000 0.609 11 T N 0.449 114.801 114.554 -0.336 0.000 2.902 11 T HA 0.765 5.115 4.350 -0.000 0.000 0.280 11 T C -0.399 173.961 174.700 -0.566 0.000 0.992 11 T CA -0.321 61.361 62.100 -0.697 0.000 1.015 11 T CB 1.569 69.652 68.868 -1.308 0.000 1.044 11 T HN 1.345 nan 8.240 nan 0.000 0.520 12 A N 1.018 123.502 122.820 -0.561 0.000 2.605 12 A HA 0.657 4.977 4.320 -0.000 0.000 0.294 12 A C -1.786 175.834 177.584 0.059 0.000 1.062 12 A CA -0.914 51.003 52.037 -0.199 0.000 0.682 12 A CB 1.569 20.491 19.000 -0.130 0.000 1.278 12 A HN 1.190 nan 8.150 nan 0.000 0.410 13 L N 1.573 122.830 121.223 0.057 0.000 2.381 13 L HA 0.813 5.153 4.340 -0.000 0.000 0.274 13 L C -1.494 175.403 176.870 0.046 0.000 0.988 13 L CA -0.443 54.473 54.840 0.127 0.000 0.824 13 L CB 1.900 44.015 42.059 0.094 0.000 1.263 13 L HN 0.542 nan 8.230 nan 0.000 0.410 14 V N 3.215 123.163 119.914 0.058 0.000 2.407 14 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 14 V C 0.244 176.373 176.094 0.058 0.000 1.018 14 V CA -0.348 61.965 62.300 0.022 0.000 0.842 14 V CB 1.621 33.430 31.823 -0.022 0.000 0.996 14 V HN 0.873 nan 8.190 nan 0.000 0.426 15 T N 0.645 115.229 114.554 0.050 0.000 2.884 15 T HA 0.509 4.859 4.350 -0.000 0.000 0.298 15 T C 0.970 175.722 174.700 0.087 0.000 0.998 15 T CA 0.395 62.535 62.100 0.067 0.000 1.124 15 T CB 1.159 70.056 68.868 0.049 0.000 0.931 15 T HN 2.035 nan 8.240 nan 0.000 0.531 16 G N 1.832 110.695 108.800 0.105 0.000 2.351 16 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.297 16 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.297 16 G C 0.640 175.636 174.900 0.160 0.000 1.054 16 G CA -0.185 44.988 45.100 0.123 0.000 1.123 16 G HN 1.480 nan 8.290 nan 0.000 0.512 17 G N -0.501 108.419 108.800 0.201 0.000 3.337 17 G HA2 0.377 4.337 3.960 -0.000 0.000 0.246 17 G HA3 0.377 4.337 3.960 -0.000 0.000 0.246 17 G C 1.524 176.721 174.900 0.495 0.000 1.131 17 G CA 1.181 46.451 45.100 0.284 0.000 0.773 17 G HN 1.477 nan 8.290 nan 0.000 0.544 18 S N -0.240 115.670 115.700 0.349 0.000 2.489 18 S HA 0.268 4.738 4.470 -0.000 0.000 0.228 18 S C 1.054 175.791 174.600 0.230 0.000 0.995 18 S CA -0.078 58.296 58.200 0.291 0.000 0.934 18 S CB 0.353 63.640 63.200 0.145 0.000 0.771 18 S HN 0.319 nan 8.310 nan 0.000 0.522 19 R N -1.333 119.306 120.500 0.231 0.000 2.752 19 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 19 R C 0.947 177.354 176.300 0.179 0.000 1.026 19 R CA -0.474 55.699 56.100 0.120 0.000 0.901 19 R CB 0.664 30.995 30.300 0.052 0.000 1.243 19 R HN 0.217 nan 8.270 nan 0.000 0.463 20 G N 1.438 110.303 108.800 0.108 0.000 2.698 20 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.337 20 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.337 20 G C 0.941 175.958 174.900 0.196 0.000 1.286 20 G CA 0.949 46.128 45.100 0.132 0.000 1.000 20 G HN 0.586 nan 8.290 nan 0.000 0.547 21 I N 1.726 122.391 120.570 0.160 0.000 2.252 21 I HA -0.029 4.141 4.170 -0.000 0.000 0.245 21 I C 3.137 179.346 176.117 0.154 0.000 1.102 21 I CA 1.577 62.965 61.300 0.148 0.000 1.385 21 I CB -0.857 37.215 38.000 0.120 0.000 1.064 21 I HN 0.569 nan 8.210 nan 0.000 0.414 22 G N 0.130 109.029 108.800 0.165 0.000 2.440 22 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 22 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 22 G C 1.661 176.675 174.900 0.191 0.000 1.154 22 G CA 0.695 45.885 45.100 0.150 0.000 0.767 22 G HN 0.362 nan 8.290 nan 0.000 0.552 23 Y N 1.746 122.147 120.300 0.168 0.000 2.163 23 Y HA -0.001 4.549 4.550 -0.000 0.000 0.288 23 Y C 2.819 178.833 175.900 0.191 0.000 1.136 23 Y CA 1.642 59.908 58.100 0.277 0.000 1.147 23 Y CB -0.437 38.198 38.460 0.292 0.000 0.987 23 Y HN 0.136 nan 8.280 nan 0.000 0.509 24 G N 0.393 109.381 108.800 0.315 0.000 2.450 24 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 24 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 24 G C 1.616 176.535 174.900 0.032 0.000 1.130 24 G CA 1.337 46.548 45.100 0.185 0.000 0.760 24 G HN 0.511 nan 8.290 nan 0.000 0.557 25 I N 0.149 120.722 120.570 0.005 0.000 2.406 25 I HA -0.076 4.094 4.170 -0.000 0.000 0.249 25 I C 2.663 178.667 176.117 -0.188 0.000 1.122 25 I CA 0.218 61.479 61.300 -0.066 0.000 1.431 25 I CB -0.238 37.742 38.000 -0.034 0.000 1.087 25 I HN 0.009 nan 8.210 nan 0.000 0.424 26 V N 1.054 120.797 119.914 -0.284 0.000 2.295 26 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 26 V C 2.477 178.168 176.094 -0.672 0.000 1.049 26 V CA 1.835 63.808 62.300 -0.544 0.000 1.024 26 V CB -0.552 30.720 31.823 -0.919 0.000 0.648 26 V HN 0.411 nan 8.190 nan 0.000 0.447 27 E N -0.362 119.483 120.200 -0.591 0.000 2.051 27 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 27 E C 2.237 178.560 176.600 -0.463 0.000 0.991 27 E CA 1.479 57.563 56.400 -0.527 0.000 0.799 27 E CB -0.114 29.519 29.700 -0.110 0.000 0.748 27 E HN 0.538 nan 8.360 nan 0.000 0.449 28 E N 1.102 121.157 120.200 -0.241 0.000 2.038 28 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 28 E C 2.145 178.638 176.600 -0.178 0.000 1.000 28 E CA 1.106 57.422 56.400 -0.139 0.000 0.803 28 E CB -0.267 29.400 29.700 -0.055 0.000 0.750 28 E HN 0.185 nan 8.360 nan 0.000 0.448 29 L N -0.357 120.736 121.223 -0.217 0.000 2.056 29 L HA -0.071 4.268 4.340 -0.000 0.000 0.207 29 L C 2.542 179.241 176.870 -0.285 0.000 1.078 29 L CA 1.071 55.802 54.840 -0.181 0.000 0.749 29 L CB -0.722 41.235 42.059 -0.170 0.000 0.901 29 L HN 0.144 nan 8.230 nan 0.000 0.433 30 A N 0.488 122.989 122.820 -0.532 0.000 1.908 30 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 30 A C 2.567 179.737 177.584 -0.690 0.000 1.181 30 A CA 2.200 53.802 52.037 -0.726 0.000 0.627 30 A CB -0.745 17.470 19.000 -1.307 0.000 0.818 30 A HN 0.511 nan 8.150 nan 0.000 0.445 31 S N -0.743 114.519 115.700 -0.729 0.000 2.453 31 S HA 0.069 4.539 4.470 -0.000 0.000 0.231 31 S C 1.427 176.002 174.600 -0.043 0.000 1.005 31 S CA 1.029 59.099 58.200 -0.216 0.000 0.949 31 S CB -0.407 62.757 63.200 -0.060 0.000 0.774 31 S HN 0.414 nan 8.310 nan 0.000 0.510 32 L N 0.787 121.973 121.223 -0.062 0.000 2.611 32 L HA 0.406 4.746 4.340 -0.000 0.000 0.229 32 L C 1.743 178.613 176.870 -0.000 0.000 1.137 32 L CA 0.377 55.228 54.840 0.018 0.000 0.901 32 L CB 0.028 42.162 42.059 0.124 0.000 1.098 32 L HN 0.613 nan 8.230 nan 0.000 0.456 33 G N -0.589 108.197 108.800 -0.023 0.000 2.201 33 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.212 33 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.212 33 G C 0.392 175.276 174.900 -0.027 0.000 0.994 33 G CA -0.138 44.955 45.100 -0.012 0.000 0.644 33 G HN 0.429 nan 8.290 nan 0.000 0.508 34 A N 0.061 122.848 122.820 -0.056 0.000 2.332 34 A HA 0.771 5.091 4.320 -0.000 0.000 0.258 34 A C 0.719 178.271 177.584 -0.052 0.000 1.087 34 A CA 0.922 52.917 52.037 -0.069 0.000 0.802 34 A CB 0.976 19.920 19.000 -0.093 0.000 1.042 34 A HN 1.479 nan 8.150 nan 0.000 0.489 35 S N 0.480 116.167 115.700 -0.021 0.000 2.438 35 S HA 0.533 5.003 4.470 -0.000 0.000 0.316 35 S C -0.419 174.278 174.600 0.162 0.000 1.084 35 S CA -0.585 57.677 58.200 0.104 0.000 1.107 35 S CB -0.151 63.170 63.200 0.202 0.000 0.981 35 S HN 0.653 nan 8.310 nan 0.000 0.466 36 V N 5.131 125.123 119.914 0.130 0.000 2.834 36 V HA 0.590 4.710 4.120 -0.000 0.000 0.313 36 V C -0.990 175.258 176.094 0.256 0.000 1.060 36 V CA -0.824 61.554 62.300 0.130 0.000 0.989 36 V CB 1.416 33.148 31.823 -0.151 0.000 1.041 36 V HN 0.844 nan 8.190 nan 0.000 0.459 37 Y N 1.066 121.448 120.300 0.136 0.000 2.332 37 Y HA 0.596 5.146 4.550 -0.000 0.000 0.325 37 Y C -0.114 175.788 175.900 0.004 0.000 1.054 37 Y CA -0.201 57.919 58.100 0.033 0.000 1.119 37 Y CB 1.934 40.399 38.460 0.008 0.000 1.168 37 Y HN 0.798 nan 8.280 nan 0.000 0.439 38 T N 4.016 118.625 114.554 0.093 0.000 2.762 38 T HA 0.862 5.212 4.350 -0.000 0.000 0.272 38 T C -1.107 173.699 174.700 0.176 0.000 0.982 38 T CA 0.059 62.245 62.100 0.144 0.000 1.013 38 T CB 0.681 69.597 68.868 0.079 0.000 1.309 38 T HN 1.056 nan 8.240 nan 0.000 0.572 39 C N 0.759 120.154 119.300 0.160 0.000 3.292 39 C HA 0.924 5.384 4.460 -0.000 0.000 0.338 39 C C -0.601 174.460 174.990 0.119 0.000 1.323 39 C CA -0.109 58.991 59.018 0.137 0.000 1.232 39 C CB 0.671 28.497 27.740 0.143 0.000 1.517 39 C HN 1.311 nan 8.230 nan 0.000 0.470 40 S N 0.684 116.441 115.700 0.093 0.000 2.724 40 S HA 0.611 5.081 4.470 -0.000 0.000 0.278 40 S C -0.365 174.268 174.600 0.056 0.000 1.190 40 S CA -0.848 57.400 58.200 0.080 0.000 0.860 40 S CB 1.130 64.383 63.200 0.087 0.000 1.206 40 S HN 0.973 nan 8.310 nan 0.000 0.507 41 R N 0.581 121.108 120.500 0.045 0.000 2.388 41 R HA 0.367 4.707 4.340 -0.000 0.000 0.247 41 R C 0.033 176.347 176.300 0.024 0.000 0.931 41 R CA 0.012 56.132 56.100 0.033 0.000 1.082 41 R CB -0.142 30.176 30.300 0.029 0.000 1.135 41 R HN 0.600 nan 8.270 nan 0.000 0.525 42 N N 0.509 119.224 118.700 0.023 0.000 2.480 42 N HA -0.003 4.737 4.740 -0.000 0.000 0.289 42 N C 0.014 175.527 175.510 0.006 0.000 1.073 42 N CA -0.109 52.947 53.050 0.011 0.000 0.885 42 N CB 1.735 40.226 38.487 0.006 0.000 1.421 42 N HN -0.123 nan 8.380 nan 0.000 0.503 43 Q N 3.019 122.819 119.800 -0.000 0.000 2.020 43 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 43 Q C 1.828 177.816 176.000 -0.019 0.000 0.982 43 Q CA 1.877 57.675 55.803 -0.008 0.000 0.838 43 Q CB -0.012 28.721 28.738 -0.009 0.000 0.899 43 Q HN 0.673 nan 8.270 nan 0.000 0.423 44 K N -0.054 120.334 120.400 -0.021 0.000 2.103 44 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 44 K C 1.897 178.472 176.600 -0.042 0.000 1.048 44 K CA 1.658 57.927 56.287 -0.030 0.000 0.930 44 K CB -0.081 32.403 32.500 -0.026 0.000 0.716 44 K HN 0.282 nan 8.250 nan 0.000 0.444 45 E N 0.363 120.541 120.200 -0.036 0.000 2.072 45 E HA -0.145 4.204 4.350 -0.000 0.000 0.191 45 E C 2.110 178.671 176.600 -0.066 0.000 0.985 45 E CA 1.070 57.441 56.400 -0.048 0.000 0.801 45 E CB -0.013 29.672 29.700 -0.026 0.000 0.750 45 E HN 0.320 nan 8.360 nan 0.000 0.452 46 L N 1.221 122.421 121.223 -0.038 0.000 2.046 46 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 46 L C 2.135 178.951 176.870 -0.091 0.000 1.077 46 L CA 0.811 55.628 54.840 -0.038 0.000 0.747 46 L CB -0.491 41.573 42.059 0.007 0.000 0.896 46 L HN 0.106 nan 8.230 nan 0.000 0.432 47 N N 0.017 118.675 118.700 -0.071 0.000 2.104 47 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 47 N C 1.446 176.889 175.510 -0.111 0.000 1.024 47 N CA 1.362 54.368 53.050 -0.074 0.000 0.853 47 N CB -0.398 38.058 38.487 -0.052 0.000 1.008 47 N HN 0.298 nan 8.380 nan 0.000 0.424 48 D N -0.198 120.128 120.400 -0.124 0.000 2.264 48 D HA -0.024 4.616 4.640 -0.000 0.000 0.208 48 D C 1.772 177.925 176.300 -0.244 0.000 0.966 48 D CA 0.370 54.283 54.000 -0.145 0.000 0.864 48 D CB -0.167 40.561 40.800 -0.120 0.000 0.933 48 D HN 0.252 nan 8.370 nan 0.000 0.499 49 C N 0.084 119.166 119.300 -0.363 0.000 2.486 49 C HA 0.049 4.509 4.460 -0.000 0.000 0.279 49 C C 2.838 177.279 174.990 -0.914 0.000 1.302 49 C CA -0.039 58.493 59.018 -0.810 0.000 1.720 49 C CB -0.876 26.251 27.740 -1.022 0.000 2.030 49 C HN 0.340 nan 8.230 nan 0.000 0.490 50 L N 0.431 121.425 121.223 -0.381 0.000 2.083 50 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 50 L C 2.643 179.501 176.870 -0.020 0.000 1.083 50 L CA 1.613 56.445 54.840 -0.015 0.000 0.752 50 L CB -1.112 40.967 42.059 0.033 0.000 0.899 50 L HN 0.367 nan 8.230 nan 0.000 0.433 51 T N -1.300 113.197 114.554 -0.095 0.000 2.746 51 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 51 T C 1.856 176.521 174.700 -0.059 0.000 1.039 51 T CA 1.470 63.534 62.100 -0.060 0.000 1.142 51 T CB -0.113 68.712 68.868 -0.070 0.000 0.866 51 T HN 0.203 nan 8.240 nan 0.000 0.444 52 Q N -0.342 119.383 119.800 -0.125 0.000 2.083 52 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 52 Q C 1.967 177.974 176.000 0.011 0.000 0.969 52 Q CA 1.404 57.155 55.803 -0.086 0.000 0.838 52 Q CB -0.297 28.370 28.738 -0.119 0.000 0.900 52 Q HN 0.558 nan 8.270 nan 0.000 0.436 53 W N 0.740 122.059 121.300 0.033 0.000 2.379 53 W HA -0.039 4.621 4.660 -0.000 0.000 0.307 53 W C 1.955 178.428 176.519 -0.078 0.000 1.200 53 W CA 1.075 58.448 57.345 0.047 0.000 1.297 53 W CB -0.687 28.876 29.460 0.171 0.000 1.140 53 W HN 0.262 nan 8.180 nan 0.000 0.507 54 R N 0.643 121.271 120.500 0.214 0.000 2.280 54 R HA -0.071 4.269 4.340 -0.000 0.000 0.207 54 R C 2.108 178.405 176.300 -0.005 0.000 1.043 54 R CA 1.360 57.522 56.100 0.103 0.000 1.006 54 R CB -0.530 29.831 30.300 0.100 0.000 0.885 54 R HN 0.081 nan 8.270 nan 0.000 0.467 55 S N 0.565 116.238 115.700 -0.045 0.000 2.527 55 S HA -0.006 4.464 4.470 -0.000 0.000 0.222 55 S C 1.216 175.730 174.600 -0.144 0.000 0.985 55 S CA 0.369 58.525 58.200 -0.073 0.000 0.921 55 S CB 0.207 63.373 63.200 -0.056 0.000 0.772 55 S HN 0.214 nan 8.310 nan 0.000 0.529 56 K N 0.653 120.873 120.400 -0.300 0.000 2.399 56 K HA 0.439 4.759 4.320 -0.000 0.000 0.204 56 K C 0.947 177.290 176.600 -0.429 0.000 1.023 56 K CA 0.245 56.249 56.287 -0.472 0.000 1.127 56 K CB 0.477 32.431 32.500 -0.909 0.000 0.856 56 K HN 0.362 nan 8.250 nan 0.000 0.514 57 G N 1.486 110.164 108.800 -0.202 0.000 2.143 57 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 57 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 57 G C -0.065 174.930 174.900 0.159 0.000 0.991 57 G CA -0.363 44.727 45.100 -0.017 0.000 0.689 57 G HN 0.340 nan 8.290 nan 0.000 0.522 58 F N 0.534 120.517 119.950 0.055 0.000 2.443 58 F HA 0.330 4.857 4.527 -0.000 0.000 0.353 58 F C 1.257 177.078 175.800 0.034 0.000 1.101 58 F CA -0.534 57.481 58.000 0.025 0.000 1.226 58 F CB 0.784 39.785 39.000 0.001 0.000 1.140 58 F HN -0.142 nan 8.300 nan 0.000 0.557 59 K N 3.425 123.953 120.400 0.215 0.000 2.231 59 K HA 0.433 4.753 4.320 -0.000 0.000 0.275 59 K C -1.112 175.561 176.600 0.121 0.000 1.105 59 K CA -0.252 56.125 56.287 0.150 0.000 0.931 59 K CB 0.957 33.531 32.500 0.124 0.000 1.296 59 K HN 0.298 nan 8.250 nan 0.000 0.446 60 V N 1.654 121.644 119.914 0.126 0.000 2.962 60 V HA 0.472 4.592 4.120 -0.000 0.000 0.313 60 V C -0.814 175.295 176.094 0.025 0.000 1.099 60 V CA -0.919 61.414 62.300 0.056 0.000 0.971 60 V CB 2.235 34.084 31.823 0.043 0.000 1.028 60 V HN 0.628 nan 8.190 nan 0.000 0.430 61 E N 1.370 121.482 120.200 -0.147 0.000 2.392 61 E HA 0.871 5.221 4.350 -0.000 0.000 0.279 61 E C -1.142 175.003 176.600 -0.757 0.000 0.964 61 E CA -0.048 56.108 56.400 -0.406 0.000 0.777 61 E CB 2.258 31.598 29.700 -0.600 0.000 1.249 61 E HN 1.183 nan 8.360 nan 0.000 0.449 62 A N 1.454 123.861 122.820 -0.688 0.000 2.602 62 A HA 0.884 5.204 4.320 -0.000 0.000 0.290 62 A C -1.339 176.042 177.584 -0.339 0.000 1.114 62 A CA -0.124 51.556 52.037 -0.594 0.000 0.683 62 A CB 1.536 20.468 19.000 -0.114 0.000 1.281 62 A HN 1.219 nan 8.150 nan 0.000 0.416 63 S N -0.572 115.076 115.700 -0.088 0.000 2.560 63 S HA 0.516 4.986 4.470 -0.000 0.000 0.283 63 S C -0.787 173.850 174.600 0.061 0.000 1.141 63 S CA -0.477 57.733 58.200 0.017 0.000 0.902 63 S CB 0.495 63.745 63.200 0.084 0.000 1.104 63 S HN 1.650 nan 8.310 nan 0.000 0.454 64 V N 1.722 121.656 119.914 0.035 0.000 2.681 64 V HA 0.273 4.393 4.120 -0.000 0.000 0.306 64 V C 0.702 176.821 176.094 0.040 0.000 1.077 64 V CA 0.407 62.729 62.300 0.035 0.000 1.224 64 V CB -0.016 31.819 31.823 0.020 0.000 0.879 64 V HN 1.180 nan 8.190 nan 0.000 0.494 65 C N 4.974 124.300 119.300 0.042 0.000 2.931 65 C HA 0.427 4.887 4.460 -0.000 0.000 0.370 65 C C -1.001 174.009 174.990 0.033 0.000 1.071 65 C CA -0.938 58.101 59.018 0.034 0.000 1.266 65 C CB 1.416 29.177 27.740 0.036 0.000 1.691 65 C HN 0.942 nan 8.230 nan 0.000 0.511 66 D N 4.160 124.576 120.400 0.027 0.000 2.428 66 D HA 0.333 4.973 4.640 -0.000 0.000 0.221 66 D C 1.069 177.386 176.300 0.029 0.000 1.123 66 D CA -0.258 53.760 54.000 0.029 0.000 0.869 66 D CB 0.749 41.565 40.800 0.026 0.000 1.032 66 D HN 0.645 nan 8.370 nan 0.000 0.506 67 L N 2.446 123.689 121.223 0.034 0.000 2.549 67 L HA -0.102 4.238 4.340 -0.000 0.000 0.230 67 L C 2.125 179.021 176.870 0.043 0.000 1.162 67 L CA 0.719 55.579 54.840 0.033 0.000 0.834 67 L CB -0.423 41.659 42.059 0.038 0.000 0.947 67 L HN 0.358 nan 8.230 nan 0.000 0.452 68 S N -2.373 113.353 115.700 0.042 0.000 2.561 68 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 68 S C 0.995 175.623 174.600 0.047 0.000 0.977 68 S CA -0.083 58.144 58.200 0.045 0.000 0.926 68 S CB 0.006 63.229 63.200 0.038 0.000 0.769 68 S HN 0.260 nan 8.310 nan 0.000 0.533 69 S N 0.641 116.369 115.700 0.045 0.000 2.433 69 S HA 0.467 4.937 4.470 -0.000 0.000 0.310 69 S C 0.767 175.408 174.600 0.067 0.000 1.097 69 S CA -0.893 57.336 58.200 0.047 0.000 1.103 69 S CB 1.324 64.545 63.200 0.035 0.000 0.992 69 S HN 0.499 nan 8.310 nan 0.000 0.469 70 R N 2.963 123.516 120.500 0.088 0.000 2.080 70 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 70 R C 2.466 178.851 176.300 0.142 0.000 1.137 70 R CA 2.349 58.546 56.100 0.160 0.000 0.943 70 R CB -0.605 29.753 30.300 0.097 0.000 0.846 70 R HN 0.812 nan 8.270 nan 0.000 0.431 71 S N 0.291 116.039 115.700 0.080 0.000 2.383 71 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 71 S C 1.633 176.250 174.600 0.029 0.000 1.030 71 S CA 1.412 59.645 58.200 0.054 0.000 1.002 71 S CB -0.289 62.932 63.200 0.036 0.000 0.829 71 S HN 0.452 nan 8.310 nan 0.000 0.467 72 E N 1.493 121.706 120.200 0.021 0.000 2.047 72 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 72 E C 2.500 179.084 176.600 -0.027 0.000 0.987 72 E CA 0.980 57.381 56.400 0.002 0.000 0.799 72 E CB -0.278 29.427 29.700 0.009 0.000 0.752 72 E HN 0.604 nan 8.360 nan 0.000 0.449 73 R N 1.014 121.487 120.500 -0.045 0.000 2.117 73 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 73 R C 2.408 178.610 176.300 -0.163 0.000 1.143 73 R CA 1.363 57.384 56.100 -0.132 0.000 0.968 73 R CB -0.285 29.871 30.300 -0.240 0.000 0.863 73 R HN 0.309 nan 8.270 nan 0.000 0.444 74 Q N 0.496 120.233 119.800 -0.105 0.000 2.046 74 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 74 Q C 1.942 177.912 176.000 -0.049 0.000 0.975 74 Q CA 1.397 57.164 55.803 -0.060 0.000 0.836 74 Q CB 0.022 28.769 28.738 0.016 0.000 0.896 74 Q HN 0.474 nan 8.270 nan 0.000 0.428 75 E N 0.505 120.680 120.200 -0.041 0.000 2.110 75 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 75 E C 1.997 178.550 176.600 -0.079 0.000 0.988 75 E CA 0.738 57.111 56.400 -0.045 0.000 0.804 75 E CB -0.093 29.590 29.700 -0.027 0.000 0.745 75 E HN 0.150 nan 8.360 nan 0.000 0.458 76 L N 0.655 121.826 121.223 -0.087 0.000 2.012 76 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 76 L C 2.313 179.065 176.870 -0.196 0.000 1.073 76 L CA 1.717 56.481 54.840 -0.127 0.000 0.748 76 L CB -0.384 41.616 42.059 -0.099 0.000 0.891 76 L HN 0.147 nan 8.230 nan 0.000 0.431 77 M N -0.041 119.468 119.600 -0.152 0.000 2.149 77 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 77 M C 1.945 178.116 176.300 -0.215 0.000 1.064 77 M CA 1.505 56.715 55.300 -0.150 0.000 1.102 77 M CB -0.955 31.627 32.600 -0.030 0.000 1.369 77 M HN 0.377 nan 8.290 nan 0.000 0.408 78 N N -0.841 117.770 118.700 -0.148 0.000 2.058 78 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 78 N C 1.702 177.079 175.510 -0.221 0.000 1.037 78 N CA 2.068 55.028 53.050 -0.151 0.000 0.848 78 N CB -0.980 37.463 38.487 -0.074 0.000 1.021 78 N HN 0.360 nan 8.380 nan 0.000 0.422 79 T N 1.400 115.825 114.554 -0.214 0.000 2.652 79 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 79 T C 2.120 176.593 174.700 -0.379 0.000 1.039 79 T CA 1.185 63.142 62.100 -0.238 0.000 1.153 79 T CB -0.379 68.375 68.868 -0.190 0.000 0.863 79 T HN -0.033 nan 8.240 nan 0.000 0.428 80 V N 1.698 121.270 119.914 -0.570 0.000 2.392 80 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 80 V C 2.803 178.624 176.094 -0.454 0.000 1.059 80 V CA 1.713 63.575 62.300 -0.729 0.000 1.051 80 V CB -1.241 30.195 31.823 -0.646 0.000 0.658 80 V HN 0.537 nan 8.190 nan 0.000 0.455 81 A N 0.449 122.970 122.820 -0.497 0.000 1.877 81 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 81 A C 2.111 179.475 177.584 -0.366 0.000 1.186 81 A CA 2.046 53.703 52.037 -0.632 0.000 0.620 81 A CB -0.650 17.721 19.000 -1.048 0.000 0.822 81 A HN 0.573 nan 8.150 nan 0.000 0.443 82 N N -0.917 117.607 118.700 -0.294 0.000 2.120 82 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 82 N C 1.646 176.971 175.510 -0.309 0.000 1.024 82 N CA 1.721 54.639 53.050 -0.220 0.000 0.852 82 N CB -0.712 37.684 38.487 -0.153 0.000 1.003 82 N HN 0.766 nan 8.380 nan 0.000 0.424 83 H N -0.298 118.517 119.070 -0.425 0.000 2.319 83 H HA -0.053 4.502 4.556 -0.000 0.000 0.299 83 H C 0.760 175.744 175.328 -0.573 0.000 1.092 83 H CA 1.644 57.383 56.048 -0.514 0.000 1.302 83 H CB -0.229 29.175 29.762 -0.596 0.000 1.373 83 H HN 0.096 nan 8.280 nan 0.000 0.497 84 F N 0.383 120.148 119.950 -0.309 0.000 2.692 84 F HA 0.168 4.695 4.527 -0.000 0.000 0.303 84 F C 0.337 176.052 175.800 -0.142 0.000 1.114 84 F CA 0.198 58.045 58.000 -0.255 0.000 1.361 84 F CB -0.460 38.465 39.000 -0.126 0.000 1.063 84 F HN 0.285 nan 8.300 nan 0.000 0.550 85 H N -0.811 118.260 119.070 0.001 0.000 2.756 85 H HA -0.168 4.388 4.556 -0.000 0.000 0.315 85 H C 1.682 177.018 175.328 0.013 0.000 1.210 85 H CA 0.454 56.498 56.048 -0.007 0.000 1.150 85 H CB -1.581 28.182 29.762 0.001 0.000 1.463 85 H HN 0.495 nan 8.280 nan 0.000 0.427 86 G N 0.351 109.170 108.800 0.030 0.000 2.258 86 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.274 86 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.274 86 G C 0.175 175.199 174.900 0.206 0.000 1.021 86 G CA 0.997 46.154 45.100 0.094 0.000 0.798 86 G HN 0.554 nan 8.290 nan 0.000 0.507 87 K N -0.731 119.747 120.400 0.130 0.000 2.613 87 K HA 0.581 4.901 4.320 -0.000 0.000 0.248 87 K C -1.149 175.446 176.600 -0.008 0.000 0.959 87 K CA -0.852 55.486 56.287 0.086 0.000 0.855 87 K CB 1.670 34.201 32.500 0.052 0.000 1.143 87 K HN 0.126 nan 8.250 nan 0.000 0.437 88 L N 3.476 124.695 121.223 -0.007 0.000 2.376 88 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 88 L C -0.230 176.577 176.870 -0.105 0.000 0.987 88 L CA 0.026 54.795 54.840 -0.118 0.000 0.828 88 L CB 1.575 43.630 42.059 -0.007 0.000 1.249 88 L HN 0.541 nan 8.230 nan 0.000 0.409 89 N N 3.903 122.501 118.700 -0.170 0.000 2.368 89 N HA 0.299 5.039 4.740 -0.000 0.000 0.176 89 N C -0.599 174.852 175.510 -0.099 0.000 1.021 89 N CA 0.755 53.733 53.050 -0.120 0.000 0.888 89 N CB 0.231 38.640 38.487 -0.130 0.000 0.995 89 N HN 0.481 nan 8.380 nan 0.000 0.437 90 I N 0.516 121.012 120.570 -0.124 0.000 2.582 90 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 90 I C -1.544 174.524 176.117 -0.082 0.000 1.066 90 I CA -0.979 60.262 61.300 -0.098 0.000 1.053 90 I CB 2.558 40.493 38.000 -0.108 0.000 1.241 90 I HN -0.154 nan 8.210 nan 0.000 0.421 91 L N 7.627 128.803 121.223 -0.078 0.000 2.406 91 L HA 0.593 4.933 4.340 -0.000 0.000 0.270 91 L C -1.213 175.578 176.870 -0.132 0.000 0.982 91 L CA -0.415 54.377 54.840 -0.080 0.000 0.843 91 L CB 1.685 43.706 42.059 -0.063 0.000 1.225 91 L HN 0.343 nan 8.230 nan 0.000 0.412 92 V N 4.658 124.512 119.914 -0.101 0.000 2.294 92 V HA 0.362 4.482 4.120 -0.000 0.000 0.272 92 V C 0.197 176.239 176.094 -0.086 0.000 1.027 92 V CA -0.495 61.742 62.300 -0.105 0.000 0.823 92 V CB 0.855 32.638 31.823 -0.066 0.000 1.030 92 V HN 0.756 nan 8.190 nan 0.000 0.457 93 N N 3.711 122.325 118.700 -0.144 0.000 2.739 93 N HA 0.093 4.833 4.740 -0.000 0.000 0.266 93 N C 1.066 176.593 175.510 0.028 0.000 1.168 93 N CA -0.180 52.829 53.050 -0.068 0.000 1.055 93 N CB 0.121 38.532 38.487 -0.127 0.000 1.393 93 N HN 0.728 nan 8.380 nan 0.000 0.514 94 N N 1.668 120.392 118.700 0.041 0.000 2.439 94 N HA 0.090 4.830 4.740 -0.000 0.000 0.176 94 N C 0.185 175.752 175.510 0.094 0.000 1.029 94 N CA -0.082 53.012 53.050 0.073 0.000 0.886 94 N CB 0.262 38.789 38.487 0.067 0.000 1.057 94 N HN 0.369 nan 8.380 nan 0.000 0.437 95 A N -0.216 122.656 122.820 0.087 0.000 2.598 95 A HA 0.455 4.775 4.320 -0.000 0.000 0.239 95 A C 0.548 178.196 177.584 0.106 0.000 1.032 95 A CA 0.831 52.924 52.037 0.094 0.000 0.760 95 A CB -0.719 18.329 19.000 0.080 0.000 0.946 95 A HN 0.506 nan 8.150 nan 0.000 0.512 96 G N 0.881 109.752 108.800 0.118 0.000 2.702 96 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 96 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 96 G C -0.866 174.125 174.900 0.152 0.000 1.463 96 G CA -0.107 45.079 45.100 0.144 0.000 0.890 96 G HN 1.579 nan 8.290 nan 0.000 0.534 97 I N -1.352 119.315 120.570 0.162 0.000 3.108 97 I HA 0.922 5.092 4.170 -0.000 0.000 0.312 97 I C -0.271 175.928 176.117 0.137 0.000 1.095 97 I CA -1.591 59.774 61.300 0.108 0.000 1.000 97 I CB 2.359 40.394 38.000 0.058 0.000 1.229 97 I HN 0.657 nan 8.210 nan 0.000 0.454 98 V N 0.931 120.810 119.914 -0.058 0.000 2.876 98 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 98 V C -0.794 175.079 176.094 -0.367 0.000 1.085 98 V CA -0.619 61.523 62.300 -0.264 0.000 0.945 98 V CB 1.796 33.210 31.823 -0.682 0.000 1.017 98 V HN 0.763 nan 8.190 nan 0.000 0.428 99 I N 4.235 124.635 120.570 -0.284 0.000 2.493 99 I HA 0.359 4.529 4.170 -0.000 0.000 0.279 99 I C -1.331 174.725 176.117 -0.101 0.000 1.045 99 I CA -0.385 60.777 61.300 -0.231 0.000 1.106 99 I CB 1.544 39.442 38.000 -0.171 0.000 1.216 99 I HN 0.645 nan 8.210 nan 0.000 0.459 100 Y N 5.965 126.283 120.300 0.031 0.000 2.640 100 Y HA 0.385 4.935 4.550 -0.000 0.000 0.355 100 Y C 0.397 176.309 175.900 0.019 0.000 1.088 100 Y CA -0.156 57.977 58.100 0.055 0.000 1.443 100 Y CB -0.048 38.342 38.460 -0.115 0.000 1.224 100 Y HN 0.396 nan 8.280 nan 0.000 0.516 101 K N 1.258 121.926 120.400 0.446 0.000 2.555 101 K HA 0.301 4.621 4.320 -0.000 0.000 0.279 101 K C -0.767 176.197 176.600 0.608 0.000 0.986 101 K CA -1.069 55.462 56.287 0.407 0.000 0.880 101 K CB 2.580 35.205 32.500 0.208 0.000 1.474 101 K HN 0.449 nan 8.250 nan 0.000 0.433 102 E N 0.202 120.679 120.200 0.462 0.000 2.371 102 E HA 0.156 4.506 4.350 -0.000 0.000 0.257 102 E C 0.750 177.509 176.600 0.264 0.000 1.134 102 E CA 0.113 56.696 56.400 0.303 0.000 0.919 102 E CB 1.109 30.932 29.700 0.205 0.000 1.025 102 E HN 0.694 nan 8.360 nan 0.000 0.438 103 A N 2.937 125.826 122.820 0.114 0.000 1.884 103 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 103 A C 1.819 179.446 177.584 0.072 0.000 1.197 103 A CA 2.428 54.475 52.037 0.017 0.000 0.637 103 A CB -0.642 18.343 19.000 -0.027 0.000 0.827 103 A HN 0.702 nan 8.150 nan 0.000 0.450 104 K N -1.134 119.315 120.400 0.081 0.000 2.439 104 K HA -0.054 4.266 4.320 -0.000 0.000 0.197 104 K C 0.042 176.716 176.600 0.125 0.000 1.041 104 K CA 1.379 57.713 56.287 0.080 0.000 0.970 104 K CB -0.103 32.429 32.500 0.053 0.000 0.773 104 K HN 0.276 nan 8.250 nan 0.000 0.479 105 D N 0.101 120.616 120.400 0.191 0.000 2.349 105 D HA 0.017 4.657 4.640 -0.000 0.000 0.214 105 D C -0.596 175.835 176.300 0.217 0.000 1.063 105 D CA 0.052 54.160 54.000 0.180 0.000 0.847 105 D CB -0.017 40.883 40.800 0.168 0.000 0.933 105 D HN 0.218 nan 8.370 nan 0.000 0.513 106 Y N 1.650 121.994 120.300 0.074 0.000 2.402 106 Y HA 0.064 4.614 4.550 -0.000 0.000 0.333 106 Y C 1.456 177.399 175.900 0.072 0.000 1.076 106 Y CA -0.303 57.850 58.100 0.088 0.000 1.299 106 Y CB 0.727 39.258 38.460 0.118 0.000 1.197 106 Y HN -0.190 nan 8.280 nan 0.000 0.517 107 T N -0.464 114.162 114.554 0.120 0.000 2.913 107 T HA 0.138 4.488 4.350 -0.000 0.000 0.287 107 T C 1.062 175.859 174.700 0.161 0.000 1.008 107 T CA -0.897 61.262 62.100 0.100 0.000 1.067 107 T CB 1.345 70.236 68.868 0.037 0.000 0.996 107 T HN 0.464 nan 8.240 nan 0.000 0.513 108 V N 1.910 121.904 119.914 0.134 0.000 2.546 108 V HA -0.143 3.977 4.120 -0.000 0.000 0.254 108 V C 2.642 178.847 176.094 0.184 0.000 1.076 108 V CA 1.874 64.274 62.300 0.167 0.000 1.087 108 V CB -0.879 31.007 31.823 0.106 0.000 0.674 108 V HN 0.840 nan 8.190 nan 0.000 0.470 109 E N -0.266 120.005 120.200 0.117 0.000 2.046 109 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 109 E C 1.954 178.603 176.600 0.081 0.000 0.982 109 E CA 1.160 57.609 56.400 0.082 0.000 0.800 109 E CB -0.457 29.267 29.700 0.040 0.000 0.756 109 E HN 0.603 nan 8.360 nan 0.000 0.449 110 D N 0.490 120.925 120.400 0.058 0.000 2.078 110 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 110 D C 1.991 178.408 176.300 0.195 0.000 0.990 110 D CA 1.054 55.049 54.000 -0.009 0.000 0.827 110 D CB -0.773 39.821 40.800 -0.344 0.000 0.975 110 D HN 0.206 nan 8.370 nan 0.000 0.451 111 Y N 1.712 122.190 120.300 0.296 0.000 2.114 111 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 111 Y C 2.522 178.529 175.900 0.178 0.000 1.165 111 Y CA 2.051 60.341 58.100 0.317 0.000 1.148 111 Y CB -0.221 38.387 38.460 0.248 0.000 0.972 111 Y HN -0.150 nan 8.280 nan 0.000 0.504 112 S N 0.062 115.836 115.700 0.123 0.000 2.383 112 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 112 S C 1.800 176.386 174.600 -0.023 0.000 1.026 112 S CA 1.188 59.398 58.200 0.016 0.000 0.981 112 S CB -0.559 62.716 63.200 0.124 0.000 0.818 112 S HN 0.469 nan 8.310 nan 0.000 0.472 113 L N 1.622 122.856 121.223 0.018 0.000 1.988 113 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 113 L C 2.025 178.903 176.870 0.013 0.000 1.071 113 L CA 1.527 56.379 54.840 0.020 0.000 0.744 113 L CB -0.572 41.502 42.059 0.025 0.000 0.893 113 L HN 0.287 nan 8.230 nan 0.000 0.433 114 I N -1.077 119.508 120.570 0.026 0.000 2.335 114 I HA -0.342 3.828 4.170 -0.000 0.000 0.251 114 I C 2.336 178.451 176.117 -0.003 0.000 1.129 114 I CA 1.638 62.969 61.300 0.051 0.000 1.402 114 I CB 0.093 38.181 38.000 0.147 0.000 1.069 114 I HN 0.489 nan 8.210 nan 0.000 0.424 115 M N 0.053 119.579 119.600 -0.123 0.000 2.288 115 M HA -0.136 4.344 4.480 -0.000 0.000 0.266 115 M C 2.376 178.695 176.300 0.032 0.000 1.072 115 M CA 2.015 57.245 55.300 -0.118 0.000 1.132 115 M CB -0.249 32.115 32.600 -0.394 0.000 1.386 115 M HN 0.382 nan 8.290 nan 0.000 0.432 116 S N -0.245 115.463 115.700 0.014 0.000 2.377 116 S HA -0.041 4.429 4.470 -0.000 0.000 0.223 116 S C 1.947 176.585 174.600 0.063 0.000 1.030 116 S CA 1.155 59.385 58.200 0.050 0.000 0.970 116 S CB -0.931 62.292 63.200 0.038 0.000 0.830 116 S HN 0.563 nan 8.310 nan 0.000 0.473 117 I N 2.399 123.004 120.570 0.058 0.000 2.162 117 I HA -0.117 4.053 4.170 -0.000 0.000 0.238 117 I C 2.200 178.367 176.117 0.083 0.000 1.076 117 I CA 1.327 62.667 61.300 0.066 0.000 1.353 117 I CB -0.652 37.386 38.000 0.063 0.000 1.063 117 I HN 0.280 nan 8.210 nan 0.000 0.408 118 N N 0.255 119.011 118.700 0.093 0.000 2.244 118 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 118 N C 1.377 176.988 175.510 0.168 0.000 1.016 118 N CA 1.341 54.454 53.050 0.104 0.000 0.866 118 N CB -0.105 38.416 38.487 0.057 0.000 0.980 118 N HN 0.327 nan 8.380 nan 0.000 0.430 119 F N 0.587 120.550 119.950 0.023 0.000 2.522 119 F HA 0.309 4.836 4.527 -0.000 0.000 0.275 119 F C 2.005 177.886 175.800 0.135 0.000 0.890 119 F CA 0.120 58.149 58.000 0.049 0.000 1.157 119 F CB -0.285 38.711 39.000 -0.006 0.000 1.117 119 F HN -0.198 nan 8.300 nan 0.000 0.787 120 E N 0.820 121.007 120.200 -0.022 0.000 2.068 120 E HA -0.331 4.019 4.350 -0.000 0.000 0.207 120 E C 2.194 178.768 176.600 -0.044 0.000 1.032 120 E CA 1.740 58.100 56.400 -0.067 0.000 0.839 120 E CB -0.505 29.234 29.700 0.064 0.000 0.758 120 E HN 0.491 nan 8.360 nan 0.000 0.457 121 A N 1.054 123.890 122.820 0.027 0.000 1.908 121 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 121 A C 2.344 179.956 177.584 0.048 0.000 1.181 121 A CA 2.099 54.170 52.037 0.056 0.000 0.627 121 A CB -0.679 18.353 19.000 0.054 0.000 0.818 121 A HN 0.357 nan 8.150 nan 0.000 0.445 122 A N -1.456 121.391 122.820 0.046 0.000 1.898 122 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 122 A C 2.182 179.871 177.584 0.175 0.000 1.181 122 A CA 1.690 53.797 52.037 0.116 0.000 0.620 122 A CB -0.807 18.322 19.000 0.215 0.000 0.819 122 A HN 0.719 nan 8.150 nan 0.000 0.442 123 Y N 0.198 120.399 120.300 -0.164 0.000 2.089 123 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 123 Y C 2.228 178.148 175.900 0.032 0.000 1.139 123 Y CA 1.896 59.891 58.100 -0.175 0.000 1.123 123 Y CB -1.464 36.646 38.460 -0.583 0.000 0.980 123 Y HN 0.627 nan 8.280 nan 0.000 0.493 124 H N -0.320 118.636 119.070 -0.190 0.000 2.289 124 H HA -0.196 4.360 4.556 -0.000 0.000 0.296 124 H C 2.382 177.679 175.328 -0.052 0.000 1.091 124 H CA 1.816 57.731 56.048 -0.221 0.000 1.274 124 H CB -0.200 29.459 29.762 -0.172 0.000 1.364 124 H HN 0.379 nan 8.280 nan 0.000 0.490 125 L N -0.159 121.061 121.223 -0.006 0.000 2.046 125 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 125 L C 2.874 179.789 176.870 0.077 0.000 1.077 125 L CA 1.101 55.910 54.840 -0.051 0.000 0.747 125 L CB -0.404 41.629 42.059 -0.043 0.000 0.896 125 L HN 0.275 nan 8.230 nan 0.000 0.432 126 S N -0.404 115.393 115.700 0.162 0.000 2.369 126 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 126 S C 1.966 176.828 174.600 0.436 0.000 1.043 126 S CA 1.725 60.110 58.200 0.307 0.000 1.074 126 S CB -0.361 63.073 63.200 0.391 0.000 0.962 126 S HN 0.208 nan 8.310 nan 0.000 0.433 127 V N 1.833 121.983 119.914 0.393 0.000 2.407 127 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 127 V C 2.136 178.335 176.094 0.174 0.000 1.055 127 V CA 1.521 64.017 62.300 0.327 0.000 1.049 127 V CB -0.764 31.190 31.823 0.219 0.000 0.662 127 V HN 0.395 nan 8.190 nan 0.000 0.455 128 L N 0.126 121.430 121.223 0.135 0.000 2.141 128 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 128 L C 2.557 179.512 176.870 0.141 0.000 1.094 128 L CA 1.434 56.332 54.840 0.097 0.000 0.763 128 L CB -0.606 41.467 42.059 0.024 0.000 0.908 128 L HN 0.347 nan 8.230 nan 0.000 0.437 129 A N -1.680 121.238 122.820 0.163 0.000 2.123 129 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 129 A C 2.138 179.750 177.584 0.047 0.000 1.152 129 A CA 0.562 52.737 52.037 0.230 0.000 0.728 129 A CB -0.792 18.307 19.000 0.166 0.000 0.814 129 A HN 0.482 nan 8.150 nan 0.000 0.464 130 H N 1.257 120.215 119.070 -0.188 0.000 2.289 130 H HA -0.134 4.422 4.556 -0.000 0.000 0.294 130 H C -0.741 174.296 175.328 -0.485 0.000 1.095 130 H CA 2.403 58.157 56.048 -0.491 0.000 1.256 130 H CB -0.690 28.636 29.762 -0.726 0.000 1.359 130 H HN 0.355 nan 8.280 nan 0.000 0.487 131 P HA -0.150 nan 4.420 nan 0.000 0.219 131 P C 1.118 177.976 177.300 -0.736 0.000 1.146 131 P CA 1.281 63.865 63.100 -0.860 0.000 0.808 131 P CB -0.430 30.762 31.700 -0.846 0.000 0.779 132 F N -0.862 118.962 119.950 -0.209 0.000 2.335 132 F HA 0.097 4.624 4.527 -0.000 0.000 0.296 132 F C 2.492 178.200 175.800 -0.154 0.000 1.091 132 F CA 0.499 58.416 58.000 -0.139 0.000 1.399 132 F CB -1.506 37.449 39.000 -0.076 0.000 1.067 132 F HN -0.243 nan 8.300 nan 0.000 0.520 133 L N 0.069 121.246 121.223 -0.077 0.000 2.109 133 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 133 L C 2.543 179.321 176.870 -0.154 0.000 1.086 133 L CA 1.307 56.093 54.840 -0.090 0.000 0.760 133 L CB -0.496 41.520 42.059 -0.072 0.000 0.910 133 L HN 0.085 nan 8.230 nan 0.000 0.437 134 K N 0.521 120.741 120.400 -0.300 0.000 2.001 134 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 134 K C 2.150 178.642 176.600 -0.180 0.000 1.048 134 K CA 1.284 57.400 56.287 -0.285 0.000 0.932 134 K CB -0.146 32.068 32.500 -0.476 0.000 0.715 134 K HN 0.210 nan 8.250 nan 0.000 0.437 135 A N 1.030 123.747 122.820 -0.172 0.000 2.024 135 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 135 A C 2.082 179.634 177.584 -0.053 0.000 1.164 135 A CA 2.171 54.153 52.037 -0.092 0.000 0.643 135 A CB -0.817 18.154 19.000 -0.049 0.000 0.806 135 A HN 0.606 nan 8.150 nan 0.000 0.451 136 S N -0.955 114.714 115.700 -0.052 0.000 2.423 136 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 136 S C 0.810 175.378 174.600 -0.053 0.000 1.014 136 S CA 1.276 59.448 58.200 -0.045 0.000 0.965 136 S CB -0.453 62.715 63.200 -0.053 0.000 0.785 136 S HN 0.675 nan 8.310 nan 0.000 0.495 137 E N -0.620 119.542 120.200 -0.063 0.000 3.801 137 E HA -0.218 4.132 4.350 -0.000 0.000 0.319 137 E C 0.360 176.930 176.600 -0.049 0.000 0.784 137 E CA 0.960 57.327 56.400 -0.056 0.000 1.183 137 E CB -1.240 28.432 29.700 -0.048 0.000 1.601 137 E HN 0.664 nan 8.360 nan 0.000 0.441 138 R N 0.046 120.516 120.500 -0.050 0.000 2.857 138 R HA 0.240 4.580 4.340 -0.000 0.000 0.216 138 R C -0.280 175.993 176.300 -0.045 0.000 1.555 138 R CA 0.364 56.437 56.100 -0.045 0.000 1.408 138 R CB 0.309 30.580 30.300 -0.049 0.000 1.553 138 R HN 0.102 nan 8.270 nan 0.000 0.708 139 G N 0.786 109.567 108.800 -0.033 0.000 2.448 139 G HA2 0.311 4.271 3.960 -0.000 0.000 0.285 139 G HA3 0.311 4.271 3.960 -0.000 0.000 0.285 139 G C -0.619 174.281 174.900 0.000 0.000 1.176 139 G CA -0.276 44.812 45.100 -0.019 0.000 0.852 139 G HN 0.360 nan 8.290 nan 0.000 0.530 140 N N -0.375 118.320 118.700 -0.008 0.000 2.336 140 N HA 0.420 5.160 4.740 -0.000 0.000 0.290 140 N C -1.425 174.074 175.510 -0.018 0.000 1.058 140 N CA -0.309 52.732 53.050 -0.016 0.000 0.865 140 N CB 2.702 41.153 38.487 -0.061 0.000 1.581 140 N HN 0.203 nan 8.380 nan 0.000 0.480 141 V N 2.157 122.064 119.914 -0.012 0.000 2.487 141 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 141 V C -0.232 175.761 176.094 -0.168 0.000 1.028 141 V CA -0.710 61.523 62.300 -0.112 0.000 0.860 141 V CB 1.986 33.763 31.823 -0.077 0.000 0.991 141 V HN 0.317 nan 8.190 nan 0.000 0.427 142 V N 5.306 125.067 119.914 -0.254 0.000 2.483 142 V HA 0.543 4.663 4.120 -0.000 0.000 0.297 142 V C -0.830 175.135 176.094 -0.216 0.000 1.027 142 V CA -0.476 61.739 62.300 -0.142 0.000 0.855 142 V CB 1.724 33.497 31.823 -0.083 0.000 0.995 142 V HN 0.691 nan 8.190 nan 0.000 0.424 143 F N 4.783 124.721 119.950 -0.020 0.000 2.421 143 F HA 0.559 5.086 4.527 -0.000 0.000 0.337 143 F C 0.291 176.083 175.800 -0.012 0.000 1.105 143 F CA -0.846 57.148 58.000 -0.010 0.000 1.049 143 F CB 1.409 40.400 39.000 -0.016 0.000 1.139 143 F HN 0.193 nan 8.300 nan 0.000 0.479 144 I N 2.780 123.457 120.570 0.178 0.000 2.287 144 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 144 I C 0.517 176.705 176.117 0.119 0.000 1.069 144 I CA 0.229 61.600 61.300 0.118 0.000 1.237 144 I CB 0.305 38.365 38.000 0.100 0.000 1.418 144 I HN 0.632 nan 8.210 nan 0.000 0.481 145 S N 4.680 120.431 115.700 0.084 0.000 2.218 145 S HA 0.574 5.044 4.470 -0.000 0.000 0.225 145 S C 0.285 174.951 174.600 0.111 0.000 1.243 145 S CA -0.074 58.162 58.200 0.060 0.000 1.057 145 S CB 0.931 64.137 63.200 0.009 0.000 0.985 145 S HN 0.702 nan 8.310 nan 0.000 0.434 146 S N -1.584 114.209 115.700 0.156 0.000 2.597 146 S HA 0.256 4.725 4.470 -0.000 0.000 0.274 146 S C 0.410 175.208 174.600 0.330 0.000 1.132 146 S CA -0.095 58.257 58.200 0.253 0.000 0.835 146 S CB 0.695 64.073 63.200 0.296 0.000 1.092 146 S HN 1.074 nan 8.310 nan 0.000 0.457 147 V N 1.652 121.742 119.914 0.293 0.000 2.626 147 V HA 0.096 4.216 4.120 -0.000 0.000 0.252 147 V C 1.905 178.069 176.094 0.115 0.000 1.067 147 V CA 2.098 64.481 62.300 0.138 0.000 1.081 147 V CB -1.060 30.780 31.823 0.029 0.000 0.686 147 V HN 0.678 nan 8.190 nan 0.000 0.468 148 S N 0.995 116.810 115.700 0.193 0.000 2.603 148 S HA 0.156 4.626 4.470 -0.000 0.000 0.229 148 S C 1.658 176.347 174.600 0.148 0.000 0.972 148 S CA 0.920 59.243 58.200 0.204 0.000 0.935 148 S CB -0.305 63.125 63.200 0.384 0.000 0.769 148 S HN 0.853 nan 8.310 nan 0.000 0.536 149 G N -0.650 108.218 108.800 0.114 0.000 3.277 149 G HA2 0.486 4.446 3.960 -0.000 0.000 0.243 149 G HA3 0.486 4.446 3.960 -0.000 0.000 0.243 149 G C 0.684 175.614 174.900 0.050 0.000 1.107 149 G CA 0.465 45.593 45.100 0.047 0.000 0.771 149 G HN 0.439 nan 8.290 nan 0.000 0.544 150 A N -0.445 122.410 122.820 0.059 0.000 2.141 150 A HA 0.639 4.959 4.320 -0.000 0.000 0.196 150 A C 0.273 177.853 177.584 -0.006 0.000 1.502 150 A CA 0.151 52.206 52.037 0.029 0.000 1.075 150 A CB 0.545 19.572 19.000 0.045 0.000 1.217 150 A HN 0.181 nan 8.150 nan 0.000 0.477 151 L N 0.052 121.271 121.223 -0.005 0.000 2.388 151 L HA 0.708 5.048 4.340 -0.000 0.000 0.264 151 L C 0.114 176.990 176.870 0.010 0.000 0.998 151 L CA -1.091 53.741 54.840 -0.014 0.000 0.817 151 L CB 2.004 44.040 42.059 -0.039 0.000 1.338 151 L HN 0.179 nan 8.230 nan 0.000 0.414 152 A N 2.417 125.237 122.820 0.001 0.000 2.477 152 A HA 0.584 4.904 4.320 -0.000 0.000 0.246 152 A C -0.382 177.206 177.584 0.007 0.000 1.078 152 A CA -0.010 52.030 52.037 0.004 0.000 0.770 152 A CB 0.343 19.335 19.000 -0.014 0.000 1.011 152 A HN 0.414 nan 8.150 nan 0.000 0.494 153 V N 3.593 123.518 119.914 0.018 0.000 2.971 153 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 153 V C -2.590 173.492 176.094 -0.020 0.000 1.130 153 V CA -1.472 60.836 62.300 0.014 0.000 0.964 153 V CB 2.121 33.982 31.823 0.063 0.000 1.029 153 V HN 0.831 nan 8.190 nan 0.000 0.427 154 P HA 0.288 nan 4.420 nan 0.000 0.267 154 P C -0.734 176.455 177.300 -0.186 0.000 1.209 154 P CA 0.456 63.380 63.100 -0.295 0.000 0.763 154 P CB -0.120 31.374 31.700 -0.342 0.000 0.816 155 Y N 0.489 120.860 120.300 0.119 0.000 4.841 155 Y HA -0.215 4.335 4.550 -0.000 0.000 0.242 155 Y C 0.641 176.715 175.900 0.291 0.000 1.002 155 Y CA 0.762 58.996 58.100 0.224 0.000 2.011 155 Y CB -2.818 35.800 38.460 0.263 0.000 1.554 155 Y HN 0.505 nan 8.280 nan 0.000 0.618 156 E N -0.880 119.487 120.200 0.279 0.000 2.789 156 E HA 0.574 4.924 4.350 -0.000 0.000 0.208 156 E C 1.620 178.361 176.600 0.235 0.000 0.988 156 E CA 0.442 57.017 56.400 0.293 0.000 1.092 156 E CB 0.438 30.295 29.700 0.263 0.000 1.066 156 E HN 0.418 nan 8.360 nan 0.000 0.465 157 A N 0.697 123.594 122.820 0.129 0.000 1.855 157 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 157 A C 2.265 179.855 177.584 0.011 0.000 1.191 157 A CA 1.228 53.290 52.037 0.041 0.000 0.613 157 A CB -0.464 18.526 19.000 -0.016 0.000 0.829 157 A HN 0.153 nan 8.150 nan 0.000 0.442 158 V N -1.295 118.578 119.914 -0.068 0.000 2.427 158 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 158 V C 2.399 178.524 176.094 0.052 0.000 1.051 158 V CA 1.894 64.131 62.300 -0.106 0.000 1.048 158 V CB -1.179 30.376 31.823 -0.446 0.000 0.666 158 V HN 0.711 nan 8.190 nan 0.000 0.456 159 Y N 2.198 122.519 120.300 0.034 0.000 2.293 159 Y HA -0.040 4.510 4.550 -0.000 0.000 0.291 159 Y C 2.262 178.191 175.900 0.048 0.000 1.137 159 Y CA 1.585 59.725 58.100 0.067 0.000 1.202 159 Y CB -0.549 37.973 38.460 0.103 0.000 0.990 159 Y HN 0.182 nan 8.280 nan 0.000 0.537 160 G N -0.275 108.603 108.800 0.130 0.000 2.430 160 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 160 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 160 G C 1.781 176.637 174.900 -0.074 0.000 1.146 160 G CA 0.557 45.669 45.100 0.020 0.000 0.793 160 G HN 0.566 nan 8.290 nan 0.000 0.537 161 A N 1.042 123.827 122.820 -0.058 0.000 1.972 161 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 161 A C 2.629 180.115 177.584 -0.164 0.000 1.169 161 A CA 2.672 54.653 52.037 -0.094 0.000 0.635 161 A CB -0.973 17.992 19.000 -0.060 0.000 0.810 161 A HN 0.519 nan 8.150 nan 0.000 0.446 162 T N -3.135 111.318 114.554 -0.168 0.000 2.942 162 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 162 T C 1.727 176.322 174.700 -0.174 0.000 1.062 162 T CA 1.215 63.205 62.100 -0.183 0.000 1.139 162 T CB -0.089 68.716 68.868 -0.105 0.000 0.883 162 T HN 0.287 nan 8.240 nan 0.000 0.468 163 K N 1.096 121.363 120.400 -0.221 0.000 2.243 163 K HA 0.222 4.542 4.320 -0.000 0.000 0.201 163 K C 2.559 179.085 176.600 -0.124 0.000 1.051 163 K CA 1.024 57.209 56.287 -0.170 0.000 0.970 163 K CB -0.800 31.564 32.500 -0.225 0.000 0.755 163 K HN 0.526 nan 8.250 nan 0.000 0.465 164 G N 1.104 109.823 108.800 -0.135 0.000 2.421 164 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 164 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 164 G C 1.647 176.437 174.900 -0.184 0.000 1.143 164 G CA 0.873 45.901 45.100 -0.121 0.000 0.784 164 G HN 0.325 nan 8.290 nan 0.000 0.541 165 A N 0.954 123.604 122.820 -0.284 0.000 1.872 165 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 165 A C 2.308 179.731 177.584 -0.269 0.000 1.187 165 A CA 1.760 53.523 52.037 -0.456 0.000 0.614 165 A CB -0.447 17.946 19.000 -1.010 0.000 0.826 165 A HN 0.407 nan 8.150 nan 0.000 0.442 166 M N -0.207 119.337 119.600 -0.094 0.000 2.108 166 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 166 M C 1.005 177.132 176.300 -0.289 0.000 1.066 166 M CA 2.523 57.810 55.300 -0.021 0.000 1.107 166 M CB -0.513 32.109 32.600 0.036 0.000 1.356 166 M HN 0.306 nan 8.290 nan 0.000 0.406 167 D N 0.152 120.425 120.400 -0.212 0.000 2.144 167 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 167 D C 2.007 178.182 176.300 -0.209 0.000 0.978 167 D CA 1.244 55.119 54.000 -0.209 0.000 0.833 167 D CB -0.431 40.299 40.800 -0.117 0.000 0.961 167 D HN 0.463 nan 8.370 nan 0.000 0.470 168 Q N 0.426 120.112 119.800 -0.189 0.000 2.123 168 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 168 Q C 1.994 177.867 176.000 -0.212 0.000 0.966 168 Q CA 0.619 56.318 55.803 -0.174 0.000 0.845 168 Q CB -0.486 28.155 28.738 -0.162 0.000 0.907 168 Q HN 0.248 nan 8.270 nan 0.000 0.439 169 L N -0.054 121.016 121.223 -0.255 0.000 2.012 169 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 169 L C 1.973 178.598 176.870 -0.408 0.000 1.073 169 L CA 2.432 57.077 54.840 -0.324 0.000 0.748 169 L CB -1.084 40.784 42.059 -0.318 0.000 0.891 169 L HN 0.251 nan 8.230 nan 0.000 0.431 170 T N -0.504 113.725 114.554 -0.543 0.000 2.635 170 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 170 T C 2.001 176.586 174.700 -0.192 0.000 1.040 170 T CA 1.925 63.765 62.100 -0.433 0.000 1.156 170 T CB -0.346 68.293 68.868 -0.382 0.000 0.863 170 T HN 0.331 nan 8.240 nan 0.000 0.430 171 R N -0.032 120.376 120.500 -0.154 0.000 2.080 171 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 171 R C 2.878 179.172 176.300 -0.010 0.000 1.137 171 R CA 1.734 57.801 56.100 -0.054 0.000 0.943 171 R CB -0.882 29.380 30.300 -0.063 0.000 0.846 171 R HN 0.401 nan 8.270 nan 0.000 0.431 172 C N 0.585 119.826 119.300 -0.097 0.000 2.429 172 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 172 C C 2.619 177.545 174.990 -0.106 0.000 1.262 172 C CA 0.463 59.427 59.018 -0.089 0.000 1.733 172 C CB -0.886 26.765 27.740 -0.148 0.000 2.010 172 C HN 0.465 nan 8.230 nan 0.000 0.483 173 L N 0.984 122.049 121.223 -0.263 0.000 2.131 173 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 173 L C 2.834 179.529 176.870 -0.293 0.000 1.092 173 L CA 1.417 55.946 54.840 -0.519 0.000 0.759 173 L CB -0.716 40.908 42.059 -0.723 0.000 0.903 173 L HN 0.361 nan 8.230 nan 0.000 0.435 174 A N -0.482 122.277 122.820 -0.102 0.000 1.972 174 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 174 A C 1.951 179.474 177.584 -0.103 0.000 1.169 174 A CA 1.536 53.535 52.037 -0.063 0.000 0.635 174 A CB -0.559 18.410 19.000 -0.051 0.000 0.810 174 A HN 0.358 nan 8.150 nan 0.000 0.446 175 F N -0.462 119.449 119.950 -0.066 0.000 2.530 175 F HA 0.083 4.610 4.527 -0.000 0.000 0.292 175 F C 2.337 178.146 175.800 0.014 0.000 1.109 175 F CA 1.073 59.057 58.000 -0.027 0.000 1.450 175 F CB 0.167 39.140 39.000 -0.044 0.000 1.114 175 F HN 0.264 nan 8.300 nan 0.000 0.560 176 E N -1.389 118.902 120.200 0.152 0.000 2.230 176 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 176 E C 1.005 177.852 176.600 0.411 0.000 0.987 176 E CA 0.630 57.147 56.400 0.195 0.000 0.841 176 E CB -0.078 29.678 29.700 0.093 0.000 0.783 176 E HN 0.389 nan 8.360 nan 0.000 0.481 177 W N 0.042 121.356 121.300 0.023 0.000 3.127 177 W HA 0.430 5.090 4.660 -0.000 0.000 0.344 177 W C 1.758 178.287 176.519 0.018 0.000 1.151 177 W CA -0.724 56.642 57.345 0.034 0.000 1.765 177 W CB -0.412 29.078 29.460 0.049 0.000 1.085 177 W HN 0.029 nan 8.180 nan 0.000 0.596 178 A N 1.617 124.540 122.820 0.171 0.000 1.908 178 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 178 A C 2.037 179.654 177.584 0.055 0.000 1.181 178 A CA 2.164 54.228 52.037 0.045 0.000 0.627 178 A CB -0.531 18.421 19.000 -0.080 0.000 0.818 178 A HN 0.401 nan 8.150 nan 0.000 0.445 179 K N -0.958 119.488 120.400 0.076 0.000 2.439 179 K HA -0.033 4.287 4.320 -0.000 0.000 0.197 179 K C -0.013 176.614 176.600 0.044 0.000 1.041 179 K CA 1.240 57.559 56.287 0.053 0.000 0.970 179 K CB -0.079 32.457 32.500 0.059 0.000 0.773 179 K HN 0.199 nan 8.250 nan 0.000 0.479 180 D N 1.213 121.655 120.400 0.070 0.000 2.340 180 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 180 D C -0.530 175.771 176.300 0.002 0.000 1.081 180 D CA 0.044 54.057 54.000 0.022 0.000 0.842 180 D CB 0.012 40.836 40.800 0.040 0.000 0.934 180 D HN 0.310 nan 8.370 nan 0.000 0.511 181 N N -0.558 118.156 118.700 0.022 0.000 2.850 181 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 181 N C -0.644 174.881 175.510 0.025 0.000 1.060 181 N CA 0.209 53.263 53.050 0.007 0.000 0.825 181 N CB -1.112 37.363 38.487 -0.020 0.000 1.132 181 N HN 0.225 nan 8.380 nan 0.000 0.564 182 I N 1.451 122.071 120.570 0.083 0.000 2.330 182 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 182 I C 0.418 176.609 176.117 0.124 0.000 1.001 182 I CA -0.372 61.007 61.300 0.132 0.000 1.193 182 I CB 1.017 39.183 38.000 0.277 0.000 1.345 182 I HN -0.005 nan 8.210 nan 0.000 0.461 183 R N 5.268 125.803 120.500 0.058 0.000 2.349 183 R HA 0.659 4.999 4.340 -0.000 0.000 0.299 183 R C -1.092 175.234 176.300 0.043 0.000 1.027 183 R CA -0.722 55.386 56.100 0.014 0.000 0.958 183 R CB 1.777 32.057 30.300 -0.032 0.000 1.047 183 R HN 0.323 nan 8.270 nan 0.000 0.468 184 V N 3.716 123.652 119.914 0.035 0.000 2.483 184 V HA 0.385 4.505 4.120 -0.000 0.000 0.297 184 V C -0.439 175.696 176.094 0.068 0.000 1.027 184 V CA -0.928 61.420 62.300 0.080 0.000 0.855 184 V CB 1.644 33.524 31.823 0.094 0.000 0.995 184 V HN 0.776 nan 8.190 nan 0.000 0.424 185 N N 2.237 120.996 118.700 0.098 0.000 2.357 185 N HA 0.694 5.434 4.740 -0.000 0.000 0.284 185 N C -0.286 175.305 175.510 0.136 0.000 1.236 185 N CA -0.343 52.749 53.050 0.071 0.000 0.774 185 N CB 2.906 41.400 38.487 0.012 0.000 1.534 185 N HN 0.823 nan 8.380 nan 0.000 0.478 186 G N -0.556 108.278 108.800 0.058 0.000 2.473 186 G HA2 0.624 4.584 3.960 -0.000 0.000 0.321 186 G HA3 0.624 4.584 3.960 -0.000 0.000 0.321 186 G C -1.152 173.720 174.900 -0.046 0.000 1.200 186 G CA -0.407 44.724 45.100 0.052 0.000 0.963 186 G HN 0.258 nan 8.290 nan 0.000 0.483 187 V N 0.563 120.454 119.914 -0.037 0.000 2.447 187 V HA 0.596 4.716 4.120 -0.000 0.000 0.292 187 V C 0.508 176.555 176.094 -0.078 0.000 1.021 187 V CA -0.636 61.617 62.300 -0.077 0.000 0.850 187 V CB 1.582 33.399 31.823 -0.009 0.000 1.005 187 V HN 1.015 nan 8.190 nan 0.000 0.426 188 G N 6.151 114.819 108.800 -0.219 0.000 2.457 188 G HA2 0.594 4.554 3.960 -0.000 0.000 0.316 188 G HA3 0.594 4.554 3.960 -0.000 0.000 0.316 188 G C -2.669 172.362 174.900 0.218 0.000 1.030 188 G CA -1.249 43.847 45.100 -0.007 0.000 1.073 188 G HN 0.460 nan 8.290 nan 0.000 0.430 189 P HA 0.204 nan 4.420 nan 0.000 0.274 189 P C 0.908 178.327 177.300 0.198 0.000 1.237 189 P CA -0.117 63.087 63.100 0.174 0.000 0.793 189 P CB 1.706 33.491 31.700 0.142 0.000 0.977 190 G N 0.526 109.418 108.800 0.154 0.000 2.568 190 G HA2 0.251 4.211 3.960 -0.000 0.000 0.212 190 G HA3 0.251 4.211 3.960 -0.000 0.000 0.212 190 G C -0.664 174.299 174.900 0.106 0.000 1.821 190 G CA 0.026 45.199 45.100 0.121 0.000 0.904 190 G HN 0.433 nan 8.290 nan 0.000 0.566 191 V N 1.684 121.647 119.914 0.082 0.000 2.409 191 V HA 0.448 4.568 4.120 -0.000 0.000 0.290 191 V C -0.957 175.179 176.094 0.070 0.000 1.017 191 V CA -0.526 61.818 62.300 0.073 0.000 0.841 191 V CB 1.496 33.351 31.823 0.053 0.000 1.003 191 V HN 0.277 nan 8.190 nan 0.000 0.426 192 I N 3.455 124.072 120.570 0.078 0.000 2.474 192 I HA 0.530 4.700 4.170 -0.000 0.000 0.294 192 I C 0.683 176.841 176.117 0.068 0.000 1.005 192 I CA -0.728 60.616 61.300 0.074 0.000 1.113 192 I CB 1.982 40.034 38.000 0.086 0.000 1.289 192 I HN 0.654 nan 8.210 nan 0.000 0.436 193 A N 5.171 128.027 122.820 0.059 0.000 2.541 193 A HA 0.442 4.762 4.320 -0.000 0.000 0.293 193 A C 0.607 178.223 177.584 0.054 0.000 1.307 193 A CA 0.085 52.153 52.037 0.051 0.000 0.978 193 A CB -0.826 18.199 19.000 0.042 0.000 1.111 193 A HN 0.829 nan 8.150 nan 0.000 0.535 194 T N -1.609 112.978 114.554 0.055 0.000 2.888 194 T HA 0.506 4.856 4.350 -0.000 0.000 0.288 194 T C 1.297 176.022 174.700 0.042 0.000 1.063 194 T CA 0.095 62.228 62.100 0.054 0.000 1.010 194 T CB 1.059 69.971 68.868 0.073 0.000 1.214 194 T HN 0.896 nan 8.240 nan 0.000 0.533 195 S N 0.400 116.120 115.700 0.034 0.000 2.399 195 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 195 S C 1.984 176.607 174.600 0.038 0.000 1.022 195 S CA 1.092 59.307 58.200 0.024 0.000 0.983 195 S CB -0.987 62.221 63.200 0.014 0.000 0.803 195 S HN 0.695 nan 8.310 nan 0.000 0.480 196 L N 1.258 122.513 121.223 0.053 0.000 2.027 196 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 196 L C 2.408 179.327 176.870 0.081 0.000 1.074 196 L CA 1.295 56.173 54.840 0.064 0.000 0.745 196 L CB -0.399 41.701 42.059 0.069 0.000 0.898 196 L HN 0.209 nan 8.230 nan 0.000 0.433 197 V N 0.150 120.108 119.914 0.073 0.000 2.407 197 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 197 V C 2.490 178.612 176.094 0.047 0.000 1.055 197 V CA 2.045 64.385 62.300 0.066 0.000 1.049 197 V CB -0.524 31.332 31.823 0.055 0.000 0.662 197 V HN 0.539 nan 8.190 nan 0.000 0.455 198 E N 0.405 120.628 120.200 0.039 0.000 2.012 198 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 198 E C 2.307 178.924 176.600 0.027 0.000 1.007 198 E CA 2.183 58.599 56.400 0.026 0.000 0.816 198 E CB -0.232 29.478 29.700 0.018 0.000 0.762 198 E HN 0.721 nan 8.360 nan 0.000 0.451 199 M N -0.233 119.389 119.600 0.036 0.000 2.195 199 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 199 M C 2.003 178.334 176.300 0.052 0.000 1.066 199 M CA 2.112 57.436 55.300 0.040 0.000 1.089 199 M CB -0.598 32.029 32.600 0.046 0.000 1.377 199 M HN -0.109 nan 8.290 nan 0.000 0.411 200 T N 2.885 117.482 114.554 0.071 0.000 2.643 200 T HA -0.063 4.287 4.350 -0.000 0.000 0.264 200 T C 1.747 176.434 174.700 -0.022 0.000 1.045 200 T CA 2.088 64.216 62.100 0.047 0.000 1.155 200 T CB -0.693 68.202 68.868 0.045 0.000 0.863 200 T HN 0.754 nan 8.240 nan 0.000 0.420 201 I N 0.286 120.848 120.570 -0.014 0.000 3.164 201 I HA -0.067 4.103 4.170 -0.000 0.000 0.278 201 I C 1.888 177.994 176.117 -0.018 0.000 1.320 201 I CA 0.870 62.157 61.300 -0.022 0.000 1.422 201 I CB -0.460 37.534 38.000 -0.010 0.000 1.066 201 I HN 0.064 nan 8.210 nan 0.000 0.503 202 Q N 1.162 120.955 119.800 -0.012 0.000 2.297 202 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 202 Q C 0.385 176.372 176.000 -0.021 0.000 0.962 202 Q CA 0.879 56.676 55.803 -0.011 0.000 0.879 202 Q CB -0.382 28.355 28.738 -0.003 0.000 0.947 202 Q HN 0.614 nan 8.270 nan 0.000 0.462 203 D N 0.538 120.917 120.400 -0.035 0.000 2.280 203 D HA 0.113 4.753 4.640 -0.000 0.000 0.243 203 D C -1.896 174.375 176.300 -0.048 0.000 1.129 203 D CA -2.326 51.644 54.000 -0.050 0.000 0.848 203 D CB 1.695 42.445 40.800 -0.084 0.000 1.107 203 D HN -0.180 nan 8.370 nan 0.000 0.471 204 P HA -0.129 nan 4.420 nan 0.000 0.220 204 P C 0.874 178.159 177.300 -0.025 0.000 1.144 204 P CA 0.955 64.040 63.100 -0.025 0.000 0.800 204 P CB 0.410 32.100 31.700 -0.017 0.000 0.772 205 E N -0.759 119.420 120.200 -0.035 0.000 2.075 205 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 205 E C 1.926 178.507 176.600 -0.031 0.000 0.969 205 E CA 0.506 56.894 56.400 -0.019 0.000 0.815 205 E CB -0.262 29.431 29.700 -0.012 0.000 0.776 205 E HN 0.001 nan 8.360 nan 0.000 0.457 206 Q N 0.801 120.548 119.800 -0.088 0.000 2.224 206 Q HA -0.152 4.188 4.340 -0.000 0.000 0.203 206 Q C 1.911 177.856 176.000 -0.091 0.000 0.970 206 Q CA 1.175 56.895 55.803 -0.139 0.000 0.865 206 Q CB -0.088 28.482 28.738 -0.280 0.000 0.922 206 Q HN 0.247 nan 8.270 nan 0.000 0.445 207 K N 0.946 121.309 120.400 -0.061 0.000 2.062 207 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 207 K C 1.885 178.471 176.600 -0.023 0.000 1.051 207 K CA 1.145 57.410 56.287 -0.037 0.000 0.941 207 K CB 0.030 32.515 32.500 -0.026 0.000 0.719 207 K HN 0.083 nan 8.250 nan 0.000 0.440 208 E N 0.303 120.492 120.200 -0.018 0.000 2.106 208 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 208 E C 1.421 178.017 176.600 -0.006 0.000 0.984 208 E CA 0.956 57.351 56.400 -0.008 0.000 0.806 208 E CB 0.041 29.740 29.700 -0.002 0.000 0.750 208 E HN 0.309 nan 8.360 nan 0.000 0.458 209 N N 0.656 119.350 118.700 -0.011 0.000 2.331 209 N HA -0.117 4.623 4.740 -0.000 0.000 0.180 209 N C 1.788 177.290 175.510 -0.014 0.000 1.019 209 N CA 0.426 53.471 53.050 -0.009 0.000 0.881 209 N CB -0.153 38.332 38.487 -0.003 0.000 0.972 209 N HN 0.195 nan 8.380 nan 0.000 0.435 210 L N 0.932 122.142 121.223 -0.022 0.000 2.072 210 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 210 L C 1.287 178.157 176.870 -0.001 0.000 1.079 210 L CA 1.430 56.262 54.840 -0.013 0.000 0.752 210 L CB -0.358 41.690 42.059 -0.018 0.000 0.906 210 L HN 0.144 nan 8.230 nan 0.000 0.436 211 N N -1.016 117.683 118.700 -0.002 0.000 2.381 211 N HA -0.176 4.564 4.740 -0.000 0.000 0.182 211 N C 1.606 177.120 175.510 0.007 0.000 1.025 211 N CA 0.608 53.660 53.050 0.004 0.000 0.888 211 N CB -0.018 38.470 38.487 0.003 0.000 0.965 211 N HN 0.317 nan 8.380 nan 0.000 0.438 212 K N 0.928 121.331 120.400 0.005 0.000 2.057 212 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 212 K C 1.868 178.475 176.600 0.011 0.000 1.050 212 K CA 0.774 57.066 56.287 0.007 0.000 0.935 212 K CB -0.008 32.494 32.500 0.003 0.000 0.715 212 K HN 0.157 nan 8.250 nan 0.000 0.439 213 L N 0.661 121.890 121.223 0.010 0.000 2.017 213 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 213 L C 2.291 179.171 176.870 0.017 0.000 1.073 213 L CA 1.215 56.064 54.840 0.014 0.000 0.745 213 L CB -0.358 41.711 42.059 0.017 0.000 0.894 213 L HN 0.189 nan 8.230 nan 0.000 0.432 214 I N -0.326 120.254 120.570 0.016 0.000 2.454 214 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 214 I C 1.873 177.999 176.117 0.015 0.000 1.156 214 I CA 0.991 62.300 61.300 0.016 0.000 1.433 214 I CB -0.310 37.699 38.000 0.015 0.000 1.082 214 I HN 0.262 nan 8.210 nan 0.000 0.432 215 D N 0.762 121.172 120.400 0.018 0.000 2.224 215 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 215 D C 1.975 178.294 176.300 0.033 0.000 0.965 215 D CA 0.831 54.845 54.000 0.023 0.000 0.852 215 D CB -0.062 40.752 40.800 0.023 0.000 0.947 215 D HN 0.339 nan 8.370 nan 0.000 0.494 216 R N -0.269 120.249 120.500 0.030 0.000 2.310 216 R HA 0.136 4.476 4.340 -0.000 0.000 0.202 216 R C 0.476 176.793 176.300 0.028 0.000 0.933 216 R CA -0.169 55.955 56.100 0.041 0.000 1.054 216 R CB 0.017 30.336 30.300 0.032 0.000 0.985 216 R HN 0.074 nan 8.270 nan 0.000 0.489 217 C N -0.022 119.286 119.300 0.013 0.000 2.520 217 C HA 0.352 4.812 4.460 -0.000 0.000 0.376 217 C C 2.019 176.989 174.990 -0.034 0.000 1.268 217 C CA -0.358 58.657 59.018 -0.005 0.000 2.414 217 C CB 1.336 29.076 27.740 -0.000 0.000 2.521 217 C HN 0.515 nan 8.230 nan 0.000 0.618 218 A N 1.060 123.844 122.820 -0.061 0.000 1.935 218 A HA 0.072 4.392 4.320 -0.000 0.000 0.214 218 A C 1.823 179.362 177.584 -0.076 0.000 1.178 218 A CA 1.074 53.043 52.037 -0.113 0.000 0.640 218 A CB -0.326 18.600 19.000 -0.124 0.000 0.825 218 A HN 0.848 nan 8.150 nan 0.000 0.447 219 L N -1.804 119.394 121.223 -0.042 0.000 2.270 219 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 219 L C 0.496 177.357 176.870 -0.015 0.000 1.104 219 L CA 0.330 55.154 54.840 -0.025 0.000 0.804 219 L CB -0.274 41.778 42.059 -0.011 0.000 0.937 219 L HN 0.388 nan 8.230 nan 0.000 0.450 220 R N 1.114 121.608 120.500 -0.011 0.000 3.336 220 R HA -0.181 4.159 4.340 -0.000 0.000 0.260 220 R C -0.153 176.150 176.300 0.006 0.000 1.032 220 R CA 0.539 56.639 56.100 -0.000 0.000 0.693 220 R CB -1.755 28.544 30.300 -0.002 0.000 1.134 220 R HN 0.582 nan 8.270 nan 0.000 0.433 221 R N -1.333 119.173 120.500 0.009 0.000 2.712 221 R HA 0.460 4.800 4.340 -0.000 0.000 0.272 221 R C -0.923 175.390 176.300 0.020 0.000 1.032 221 R CA -1.127 54.981 56.100 0.014 0.000 0.874 221 R CB 0.996 31.304 30.300 0.012 0.000 1.256 221 R HN -0.005 nan 8.270 nan 0.000 0.468 222 M N 1.038 120.653 119.600 0.024 0.000 2.247 222 M HA 0.341 4.821 4.480 -0.000 0.000 0.326 222 M C 0.754 177.076 176.300 0.037 0.000 1.134 222 M CA -0.128 55.192 55.300 0.033 0.000 1.136 222 M CB 1.429 34.049 32.600 0.033 0.000 1.454 222 M HN 0.864 nan 8.290 nan 0.000 0.467 223 G N 0.696 109.524 108.800 0.046 0.000 2.547 223 G HA2 0.394 4.354 3.960 -0.000 0.000 0.291 223 G HA3 0.394 4.354 3.960 -0.000 0.000 0.291 223 G C -0.746 174.186 174.900 0.055 0.000 1.211 223 G CA -0.470 44.660 45.100 0.050 0.000 0.950 223 G HN 0.589 nan 8.290 nan 0.000 0.504 224 E N 0.434 120.668 120.200 0.058 0.000 2.171 224 E HA 0.246 4.596 4.350 -0.000 0.000 0.271 224 E C -1.575 175.073 176.600 0.079 0.000 0.916 224 E CA -2.039 54.401 56.400 0.066 0.000 0.774 224 E CB 2.201 31.938 29.700 0.063 0.000 1.128 224 E HN 0.056 nan 8.360 nan 0.000 0.403 225 P HA -0.285 nan 4.420 nan 0.000 0.221 225 P C 0.937 178.299 177.300 0.105 0.000 1.153 225 P CA 2.038 65.205 63.100 0.113 0.000 0.858 225 P CB 0.213 32.003 31.700 0.150 0.000 0.783 226 K N -0.598 119.862 120.400 0.100 0.000 2.305 226 K HA 0.002 4.322 4.320 -0.000 0.000 0.199 226 K C 1.835 178.475 176.600 0.067 0.000 1.047 226 K CA 0.860 57.198 56.287 0.085 0.000 0.976 226 K CB -0.384 32.171 32.500 0.092 0.000 0.765 226 K HN 0.051 nan 8.250 nan 0.000 0.474 227 E N 0.821 121.059 120.200 0.063 0.000 2.152 227 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 227 E C 1.804 178.435 176.600 0.051 0.000 0.983 227 E CA 0.458 56.889 56.400 0.052 0.000 0.818 227 E CB 0.070 29.799 29.700 0.048 0.000 0.758 227 E HN 0.210 nan 8.360 nan 0.000 0.467 228 L N 0.684 121.942 121.223 0.060 0.000 2.049 228 L HA 0.004 4.343 4.340 -0.000 0.000 0.203 228 L C 2.240 179.138 176.870 0.047 0.000 1.074 228 L CA 1.848 56.724 54.840 0.059 0.000 0.749 228 L CB -1.032 41.070 42.059 0.072 0.000 0.907 228 L HN 0.071 nan 8.230 nan 0.000 0.439 229 A N -0.011 122.838 122.820 0.048 0.000 2.024 229 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 229 A C 2.422 180.016 177.584 0.017 0.000 1.164 229 A CA 1.708 53.762 52.037 0.028 0.000 0.643 229 A CB -0.736 18.283 19.000 0.030 0.000 0.806 229 A HN 0.590 nan 8.150 nan 0.000 0.451 230 A N -1.107 121.734 122.820 0.035 0.000 1.969 230 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 230 A C 2.112 179.719 177.584 0.038 0.000 1.169 230 A CA 2.094 54.157 52.037 0.044 0.000 0.635 230 A CB -0.408 18.623 19.000 0.052 0.000 0.810 230 A HN 0.574 nan 8.150 nan 0.000 0.445 231 M N -0.311 119.310 119.600 0.036 0.000 2.200 231 M HA -0.015 4.465 4.480 -0.000 0.000 0.265 231 M C 1.820 178.138 176.300 0.031 0.000 1.066 231 M CA 1.560 56.892 55.300 0.053 0.000 1.127 231 M CB -0.516 32.109 32.600 0.043 0.000 1.379 231 M HN 0.082 nan 8.290 nan 0.000 0.420 232 V N 0.625 120.534 119.914 -0.009 0.000 2.343 232 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 232 V C 2.593 178.608 176.094 -0.132 0.000 1.051 232 V CA 1.790 64.060 62.300 -0.051 0.000 1.036 232 V CB -1.745 30.054 31.823 -0.039 0.000 0.654 232 V HN 0.624 nan 8.190 nan 0.000 0.451 233 A N -0.254 122.473 122.820 -0.154 0.000 1.877 233 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 233 A C 2.120 179.207 177.584 -0.828 0.000 1.186 233 A CA 1.984 53.828 52.037 -0.321 0.000 0.620 233 A CB -0.772 18.140 19.000 -0.148 0.000 0.822 233 A HN 0.517 nan 8.150 nan 0.000 0.443 234 F N 0.752 120.230 119.950 -0.787 0.000 2.091 234 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 234 F C 1.803 177.269 175.800 -0.557 0.000 1.103 234 F CA 1.847 59.334 58.000 -0.855 0.000 1.228 234 F CB -0.429 38.453 39.000 -0.198 0.000 0.984 234 F HN 0.135 nan 8.300 nan 0.000 0.477 235 L N -0.750 120.229 121.223 -0.406 0.000 2.349 235 L HA -0.285 4.055 4.340 -0.000 0.000 0.220 235 L C 2.153 178.797 176.870 -0.376 0.000 1.130 235 L CA 0.834 55.459 54.840 -0.359 0.000 0.791 235 L CB -0.735 41.251 42.059 -0.123 0.000 0.918 235 L HN 0.345 nan 8.230 nan 0.000 0.444 236 C N -1.536 117.514 119.300 -0.417 0.000 2.735 236 C HA 0.131 4.591 4.460 -0.000 0.000 0.271 236 C C 1.178 176.097 174.990 -0.119 0.000 1.281 236 C CA -1.048 57.825 59.018 -0.241 0.000 1.719 236 C CB -0.585 27.053 27.740 -0.170 0.000 2.024 236 C HN 0.120 nan 8.230 nan 0.000 0.566 237 F N 2.213 122.005 119.950 -0.263 0.000 2.490 237 F HA 0.227 4.754 4.527 -0.000 0.000 0.336 237 F C -1.145 174.464 175.800 -0.319 0.000 1.178 237 F CA -2.224 55.615 58.000 -0.268 0.000 1.301 237 F CB -0.668 38.144 39.000 -0.314 0.000 1.175 237 F HN -0.012 nan 8.300 nan 0.000 0.593 238 P HA -0.011 nan 4.420 nan 0.000 0.237 238 P C 0.943 178.115 177.300 -0.212 0.000 1.178 238 P CA 1.204 64.224 63.100 -0.133 0.000 0.766 238 P CB 0.016 31.642 31.700 -0.123 0.000 0.876 239 A N 0.470 123.096 122.820 -0.322 0.000 2.014 239 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 239 A C 1.989 179.358 177.584 -0.357 0.000 1.163 239 A CA 1.326 53.092 52.037 -0.451 0.000 0.652 239 A CB -1.143 17.320 19.000 -0.895 0.000 0.808 239 A HN 0.204 nan 8.150 nan 0.000 0.449 240 A N 0.481 123.022 122.820 -0.466 0.000 2.412 240 A HA 0.350 4.670 4.320 -0.000 0.000 0.253 240 A C 1.847 179.328 177.584 -0.172 0.000 1.334 240 A CA 0.782 52.574 52.037 -0.408 0.000 0.929 240 A CB -0.890 17.686 19.000 -0.706 0.000 0.983 240 A HN 0.678 nan 8.150 nan 0.000 0.508 241 S N -0.961 114.672 115.700 -0.112 0.000 2.387 241 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 241 S C 1.535 176.178 174.600 0.071 0.000 1.035 241 S CA 1.499 59.679 58.200 -0.032 0.000 1.014 241 S CB -0.608 62.575 63.200 -0.029 0.000 0.836 241 S HN 0.621 nan 8.310 nan 0.000 0.466 242 Y N 2.060 122.321 120.300 -0.065 0.000 2.466 242 Y HA 0.409 4.959 4.550 -0.000 0.000 0.272 242 Y C 0.145 176.025 175.900 -0.033 0.000 1.169 242 Y CA -1.136 56.938 58.100 -0.042 0.000 1.285 242 Y CB 0.098 38.546 38.460 -0.020 0.000 1.078 242 Y HN 0.050 nan 8.280 nan 0.000 0.523 243 V N 1.075 120.978 119.914 -0.019 0.000 2.334 243 V HA 0.358 4.478 4.120 -0.000 0.000 0.267 243 V C 0.206 176.244 176.094 -0.093 0.000 1.040 243 V CA -0.095 62.171 62.300 -0.056 0.000 0.866 243 V CB 0.788 32.618 31.823 0.012 0.000 1.019 243 V HN 0.150 nan 8.190 nan 0.000 0.468 244 T N 2.882 117.357 114.554 -0.132 0.000 2.868 244 T HA 0.602 4.952 4.350 -0.000 0.000 0.306 244 T C 0.718 175.358 174.700 -0.100 0.000 1.224 244 T CA 0.579 62.609 62.100 -0.117 0.000 1.012 244 T CB 1.578 70.349 68.868 -0.161 0.000 1.221 244 T HN 1.315 nan 8.240 nan 0.000 0.499 245 G N 2.223 110.988 108.800 -0.059 0.000 2.166 245 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 245 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 245 G C 0.077 174.968 174.900 -0.014 0.000 0.986 245 G CA 0.350 45.438 45.100 -0.020 0.000 0.683 245 G HN 0.686 nan 8.290 nan 0.000 0.527 246 Q N -0.316 119.470 119.800 -0.025 0.000 2.222 246 Q HA 0.560 4.900 4.340 -0.000 0.000 0.252 246 Q C 0.189 176.160 176.000 -0.050 0.000 0.926 246 Q CA -0.463 55.325 55.803 -0.025 0.000 0.899 246 Q CB 1.557 30.286 28.738 -0.014 0.000 1.250 246 Q HN 0.292 nan 8.270 nan 0.000 0.441 247 I N 4.229 124.750 120.570 -0.083 0.000 2.354 247 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 247 I C -0.050 175.895 176.117 -0.287 0.000 1.007 247 I CA -0.390 60.796 61.300 -0.191 0.000 1.167 247 I CB 0.687 38.564 38.000 -0.205 0.000 1.320 247 I HN 0.431 nan 8.210 nan 0.000 0.458 248 I N 6.621 127.017 120.570 -0.291 0.000 2.404 248 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 248 I C -0.837 175.086 176.117 -0.323 0.000 0.992 248 I CA -0.827 60.340 61.300 -0.221 0.000 1.149 248 I CB 1.516 39.485 38.000 -0.052 0.000 1.315 248 I HN 0.307 nan 8.210 nan 0.000 0.446 249 Y N 4.670 124.992 120.300 0.038 0.000 2.330 249 Y HA 0.440 4.990 4.550 -0.000 0.000 0.336 249 Y C 0.120 176.041 175.900 0.035 0.000 1.036 249 Y CA -0.861 57.263 58.100 0.039 0.000 1.125 249 Y CB 1.589 40.071 38.460 0.036 0.000 1.194 249 Y HN 0.166 nan 8.280 nan 0.000 0.469 250 V N 3.811 123.834 119.914 0.182 0.000 2.250 250 V HA 0.170 4.290 4.120 -0.000 0.000 0.268 250 V C -0.683 175.485 176.094 0.123 0.000 1.043 250 V CA -0.577 61.794 62.300 0.117 0.000 0.814 250 V CB 0.331 32.203 31.823 0.082 0.000 1.072 250 V HN 0.906 nan 8.190 nan 0.000 0.451 251 D N 1.496 121.965 120.400 0.114 0.000 2.540 251 D HA 0.210 4.850 4.640 -0.000 0.000 0.229 251 D C 1.332 177.660 176.300 0.047 0.000 1.250 251 D CA 0.267 54.318 54.000 0.085 0.000 0.817 251 D CB 0.507 41.355 40.800 0.079 0.000 1.060 251 D HN 0.573 nan 8.370 nan 0.000 0.508 252 G N 0.356 109.180 108.800 0.040 0.000 2.249 252 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.273 252 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.273 252 G C 1.235 176.135 174.900 -0.001 0.000 1.036 252 G CA 0.571 45.681 45.100 0.016 0.000 0.824 252 G HN 1.413 nan 8.290 nan 0.000 0.504 253 G N -1.664 107.139 108.800 0.005 0.000 2.176 253 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.253 253 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.253 253 G C 1.198 176.086 174.900 -0.019 0.000 0.979 253 G CA 1.081 46.173 45.100 -0.013 0.000 0.641 253 G HN 1.810 nan 8.290 nan 0.000 0.530 254 L N 0.010 121.225 121.223 -0.013 0.000 2.261 254 L HA 0.196 4.536 4.340 -0.000 0.000 0.216 254 L C 2.476 179.315 176.870 -0.051 0.000 1.114 254 L CA 2.499 57.327 54.840 -0.020 0.000 0.777 254 L CB -0.259 41.795 42.059 -0.008 0.000 0.910 254 L HN 0.328 nan 8.230 nan 0.000 0.440 255 M N -0.952 118.594 119.600 -0.089 0.000 2.388 255 M HA 0.103 4.583 4.480 -0.000 0.000 0.265 255 M C 2.111 178.362 176.300 -0.082 0.000 1.088 255 M CA 1.216 56.420 55.300 -0.159 0.000 1.134 255 M CB -0.981 31.435 32.600 -0.307 0.000 1.384 255 M HN 0.459 nan 8.290 nan 0.000 0.447 256 A N 0.072 122.870 122.820 -0.036 0.000 2.208 256 A HA 0.013 4.333 4.320 -0.000 0.000 0.209 256 A C 0.913 178.515 177.584 0.030 0.000 1.161 256 A CA 0.145 52.180 52.037 -0.003 0.000 0.782 256 A CB -0.589 18.412 19.000 0.003 0.000 0.816 256 A HN 0.420 nan 8.150 nan 0.000 0.477 257 N N -1.603 117.116 118.700 0.031 0.000 2.493 257 N HA 0.357 5.097 4.740 -0.000 0.000 0.275 257 N C 0.325 175.877 175.510 0.070 0.000 1.186 257 N CA 0.222 53.325 53.050 0.089 0.000 0.978 257 N CB 1.345 39.882 38.487 0.083 0.000 1.184 257 N HN 0.206 nan 8.380 nan 0.000 0.487 258 C N 0.112 119.471 119.300 0.097 0.000 3.284 258 C HA 0.509 4.969 4.460 -0.000 0.000 0.460 258 C C 1.474 176.476 174.990 0.020 0.000 1.398 258 C CA 0.612 59.654 59.018 0.039 0.000 2.314 258 C CB -0.134 27.618 27.740 0.020 0.000 2.865 258 C HN 0.715 nan 8.230 nan 0.000 0.490 259 G N -0.154 108.639 108.800 -0.011 0.000 3.324 259 G HA2 0.383 4.343 3.960 -0.000 0.000 0.251 259 G HA3 0.383 4.343 3.960 -0.000 0.000 0.251 259 G C 0.093 174.909 174.900 -0.140 0.000 1.072 259 G CA 0.136 45.178 45.100 -0.096 0.000 0.787 259 G HN 0.371 nan 8.290 nan 0.000 0.537 260 F N 0.000 119.945 119.950 -0.008 0.000 2.286 260 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 260 F CA 0.000 57.997 58.000 -0.006 0.000 1.383 260 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574