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 2d3b_1_C DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.001 0.000 2.134 4 L N 2.246 123.468 121.223 -0.001 0.000 2.162 4 L HA 0.159 4.537 4.340 0.063 0.000 0.205 4 L C 2.733 179.604 176.870 0.000 0.000 1.086 4 L CA 2.902 57.741 54.840 -0.001 0.000 0.778 4 L CB -0.395 41.662 42.059 -0.004 0.000 0.928 4 L HN 0.909 nan 8.230 nan 0.000 0.446 5 T N -5.084 109.470 114.554 -0.001 0.000 3.085 5 T HA -0.070 4.318 4.350 0.063 0.000 0.263 5 T C 1.426 176.128 174.700 0.003 0.000 1.127 5 T CA 0.722 62.822 62.100 0.001 0.000 1.103 5 T CB -0.409 68.459 68.868 -0.001 0.000 0.921 5 T HN 0.201 nan 8.240 nan 0.000 0.510 6 D N 1.321 121.722 120.400 0.002 0.000 2.219 6 D HA 0.073 4.751 4.640 0.063 0.000 0.205 6 D C 1.919 178.223 176.300 0.006 0.000 0.970 6 D CA 0.719 54.722 54.000 0.004 0.000 0.851 6 D CB -0.005 40.797 40.800 0.003 0.000 0.943 6 D HN 0.421 nan 8.370 nan 0.000 0.488 7 L N -0.080 121.147 121.223 0.007 0.000 2.168 7 L HA -0.018 4.360 4.340 0.063 0.000 0.203 7 L C 2.411 179.290 176.870 0.015 0.000 1.078 7 L CA 0.230 55.077 54.840 0.010 0.000 0.780 7 L CB -0.112 41.952 42.059 0.009 0.000 0.939 7 L HN -0.144 nan 8.230 nan 0.000 0.451 8 V N 0.159 120.081 119.914 0.014 0.000 2.594 8 V HA -0.203 3.955 4.120 0.063 0.000 0.253 8 V C 1.320 177.429 176.094 0.025 0.000 1.069 8 V CA 1.438 63.750 62.300 0.020 0.000 1.082 8 V CB -0.541 31.293 31.823 0.017 0.000 0.680 8 V HN 0.488 nan 8.190 nan 0.000 0.469 9 N N -0.173 118.537 118.700 0.016 0.000 2.238 9 N HA 0.254 5.032 4.740 0.063 0.000 0.222 9 N C 0.181 175.699 175.510 0.013 0.000 1.133 9 N CA -0.032 53.026 53.050 0.013 0.000 0.854 9 N CB 0.327 38.817 38.487 0.004 0.000 1.041 9 N HN 0.378 nan 8.380 nan 0.000 0.510 10 L N 1.223 122.456 121.223 0.016 0.000 2.525 10 L HA -0.003 4.375 4.340 0.063 0.000 0.278 10 L C 0.804 177.686 176.870 0.019 0.000 1.218 10 L CA 0.197 55.046 54.840 0.016 0.000 0.878 10 L CB 0.302 42.371 42.059 0.017 0.000 1.127 10 L HN 0.009 nan 8.230 nan 0.000 0.492 11 N N 3.551 122.261 118.700 0.017 0.000 2.406 11 N HA 0.141 4.919 4.740 0.063 0.000 0.251 11 N C 0.645 176.167 175.510 0.019 0.000 1.069 11 N CA 0.009 53.071 53.050 0.019 0.000 0.947 11 N CB 1.083 39.580 38.487 0.016 0.000 1.111 11 N HN 0.547 nan 8.380 nan 0.000 0.497 12 L N 1.690 122.927 121.223 0.023 0.000 2.313 12 L HA -0.038 4.340 4.340 0.063 0.000 0.214 12 L C 1.889 178.769 176.870 0.018 0.000 1.119 12 L CA 0.383 55.236 54.840 0.021 0.000 0.809 12 L CB -0.075 41.999 42.059 0.026 0.000 0.933 12 L HN 0.454 nan 8.230 nan 0.000 0.449 13 S N 0.148 115.859 115.700 0.019 0.000 2.420 13 S HA -0.186 4.322 4.470 0.063 0.000 0.237 13 S C 1.249 175.856 174.600 0.011 0.000 1.023 13 S CA 1.459 59.669 58.200 0.016 0.000 0.991 13 S CB -0.272 62.938 63.200 0.017 0.000 0.792 13 S HN 0.493 nan 8.310 nan 0.000 0.488 14 D N 0.540 120.947 120.400 0.011 0.000 2.317 14 D HA 0.021 4.699 4.640 0.063 0.000 0.211 14 D C 1.594 177.898 176.300 0.007 0.000 0.966 14 D CA 0.960 54.965 54.000 0.008 0.000 0.876 14 D CB -0.235 40.570 40.800 0.008 0.000 0.927 14 D HN 0.434 nan 8.370 nan 0.000 0.519 15 T N -1.698 112.861 114.554 0.009 0.000 3.098 15 T HA 0.104 4.492 4.350 0.063 0.000 0.246 15 T C 1.138 175.841 174.700 0.006 0.000 0.983 15 T CA 0.497 62.601 62.100 0.007 0.000 1.094 15 T CB 0.596 69.470 68.868 0.009 0.000 1.035 15 T HN 0.270 nan 8.240 nan 0.000 0.456 16 T N -0.332 114.226 114.554 0.008 0.000 2.716 16 T HA 0.479 4.867 4.350 0.063 0.000 0.286 16 T C -0.057 174.646 174.700 0.006 0.000 1.052 16 T CA -0.721 61.382 62.100 0.006 0.000 1.024 16 T CB 2.146 71.016 68.868 0.005 0.000 1.349 16 T HN -0.007 nan 8.240 nan 0.000 0.525 17 E N -0.041 120.161 120.200 0.003 0.000 2.385 17 E HA 0.109 4.497 4.350 0.063 0.000 0.194 17 E C 0.257 176.859 176.600 0.004 0.000 1.013 17 E CA 0.051 56.452 56.400 0.003 0.000 0.866 17 E CB 0.157 29.857 29.700 -0.001 0.000 0.832 17 E HN 0.451 nan 8.360 nan 0.000 0.500 18 K N 0.909 121.312 120.400 0.004 0.000 2.494 18 K HA 0.065 4.423 4.320 0.063 0.000 0.273 18 K C -0.408 176.200 176.600 0.013 0.000 0.970 18 K CA 0.381 56.671 56.287 0.004 0.000 0.963 18 K CB 0.471 32.973 32.500 0.003 0.000 0.913 18 K HN -0.119 nan 8.250 nan 0.000 0.502 19 I N 2.103 122.681 120.570 0.013 0.000 2.730 19 I HA 0.316 4.524 4.170 0.063 0.000 0.298 19 I C -0.804 175.334 176.117 0.035 0.000 1.089 19 I CA -0.500 60.816 61.300 0.026 0.000 1.041 19 I CB 1.915 39.929 38.000 0.024 0.000 1.235 19 I HN 0.418 nan 8.210 nan 0.000 0.423 20 I N 5.241 125.846 120.570 0.058 0.000 2.339 20 I HA 0.606 4.814 4.170 0.063 0.000 0.290 20 I C -0.101 176.084 176.117 0.113 0.000 0.994 20 I CA -0.442 60.905 61.300 0.078 0.000 1.191 20 I CB 1.404 39.458 38.000 0.090 0.000 1.343 20 I HN 0.615 nan 8.210 nan 0.000 0.458 21 A N 5.159 128.061 122.820 0.137 0.000 2.288 21 A HA 0.564 4.922 4.320 0.063 0.000 0.320 21 A C -0.383 177.403 177.584 0.337 0.000 1.217 21 A CA -0.454 51.716 52.037 0.221 0.000 0.840 21 A CB 0.807 19.973 19.000 0.277 0.000 1.179 21 A HN 0.668 nan 8.150 nan 0.000 0.504 22 E N 2.186 122.574 120.200 0.312 0.000 2.035 22 E HA 0.407 4.795 4.350 0.063 0.000 0.271 22 E C -1.683 175.136 176.600 0.365 0.000 0.953 22 E CA -0.205 56.396 56.400 0.335 0.000 0.777 22 E CB 0.018 29.858 29.700 0.235 0.000 1.104 22 E HN 0.480 nan 8.360 nan 0.000 0.408 23 Y N 4.244 124.720 120.300 0.294 0.000 2.436 23 Y HA 0.254 4.842 4.550 0.065 0.000 0.343 23 Y C 0.247 176.321 175.900 0.290 0.000 1.008 23 Y CA -0.402 57.899 58.100 0.335 0.000 1.241 23 Y CB 0.352 39.140 38.460 0.547 0.000 1.153 23 Y HN 0.455 nan 8.280 nan 0.000 0.521 24 I N 4.732 125.426 120.570 0.206 0.000 2.392 24 I HA 0.324 4.532 4.170 0.063 0.000 0.295 24 I C -0.462 175.790 176.117 0.225 0.000 0.985 24 I CA -0.585 60.717 61.300 0.004 0.000 1.221 24 I CB 0.848 38.657 38.000 -0.318 0.000 1.366 24 I HN 0.717 nan 8.210 nan 0.000 0.467 25 W N 5.582 126.803 121.300 -0.131 0.000 3.060 25 W HA 0.819 5.517 4.660 0.063 0.000 0.346 25 W C -1.950 174.423 176.519 -0.243 0.000 1.194 25 W CA -1.066 56.175 57.345 -0.173 0.000 1.105 25 W CB 0.405 29.761 29.460 -0.173 0.000 1.487 25 W HN 0.067 nan 8.180 nan 0.000 0.592 26 I N 2.243 122.762 120.570 -0.085 0.000 2.412 26 I HA 0.638 4.846 4.170 0.063 0.000 0.296 26 I C 0.807 176.904 176.117 -0.033 0.000 0.987 26 I CA -0.545 60.590 61.300 -0.276 0.000 1.180 26 I CB 1.355 39.056 38.000 -0.498 0.000 1.340 26 I HN 0.720 nan 8.210 nan 0.000 0.455 27 G N 2.732 111.468 108.800 -0.107 0.000 2.568 27 G HA2 0.403 4.401 3.960 0.063 0.000 0.293 27 G HA3 0.403 4.401 3.960 0.063 0.000 0.293 27 G C 0.984 175.907 174.900 0.038 0.000 1.347 27 G CA -0.133 44.980 45.100 0.021 0.000 1.039 27 G HN 0.763 nan 8.290 nan 0.000 0.523 28 G N -0.488 108.352 108.800 0.066 0.000 2.450 28 G HA2 -0.199 3.799 3.960 0.063 0.000 0.220 28 G HA3 -0.199 3.799 3.960 0.063 0.000 0.220 28 G C 2.039 176.960 174.900 0.034 0.000 1.130 28 G CA 2.020 47.152 45.100 0.054 0.000 0.760 28 G HN 1.037 nan 8.290 nan 0.000 0.557 29 S N -0.392 115.324 115.700 0.027 0.000 2.489 29 S HA 0.298 4.806 4.470 0.063 0.000 0.228 29 S C 2.060 176.685 174.600 0.042 0.000 0.995 29 S CA 1.088 59.308 58.200 0.033 0.000 0.934 29 S CB -0.265 62.955 63.200 0.034 0.000 0.771 29 S HN 1.608 nan 8.310 nan 0.000 0.522 30 G N 0.461 109.278 108.800 0.028 0.000 2.184 30 G HA2 -0.217 3.781 3.960 0.063 0.000 0.264 30 G HA3 -0.217 3.781 3.960 0.063 0.000 0.264 30 G C 0.529 175.487 174.900 0.097 0.000 0.975 30 G CA 0.629 45.751 45.100 0.037 0.000 0.642 30 G HN 0.494 nan 8.290 nan 0.000 0.536 31 M N 1.169 120.827 119.600 0.097 0.000 2.327 31 M HA 0.216 4.734 4.480 0.063 0.000 0.365 31 M C -0.329 176.056 176.300 0.143 0.000 0.992 31 M CA 0.259 55.670 55.300 0.186 0.000 0.985 31 M CB 0.509 33.200 32.600 0.152 0.000 1.673 31 M HN 0.454 nan 8.290 nan 0.000 0.586 32 D N 1.491 121.912 120.400 0.036 0.000 2.414 32 D HA 0.349 5.027 4.640 0.063 0.000 0.232 32 D C -0.532 175.701 176.300 -0.111 0.000 1.070 32 D CA -0.297 53.698 54.000 -0.009 0.000 0.839 32 D CB 1.679 42.461 40.800 -0.030 0.000 1.079 32 D HN 0.154 nan 8.370 nan 0.000 0.521 33 L N 2.094 123.275 121.223 -0.069 0.000 2.397 33 L HA 0.362 4.740 4.340 0.063 0.000 0.271 33 L C 0.836 177.527 176.870 -0.297 0.000 1.148 33 L CA -0.385 54.362 54.840 -0.155 0.000 0.825 33 L CB 0.651 42.755 42.059 0.076 0.000 1.117 33 L HN 0.192 nan 8.230 nan 0.000 0.456 34 R N 1.844 121.959 120.500 -0.642 0.000 2.744 34 R HA 0.683 5.061 4.340 0.063 0.000 0.279 34 R C -1.024 174.644 176.300 -1.053 0.000 0.977 34 R CA -0.687 54.853 56.100 -0.934 0.000 0.906 34 R CB 2.167 31.570 30.300 -1.496 0.000 1.197 34 R HN 0.751 nan 8.270 nan 0.000 0.463 35 S N 0.503 115.839 115.700 -0.608 0.000 2.579 35 S HA 0.750 5.258 4.470 0.063 0.000 0.272 35 S C -1.114 173.490 174.600 0.008 0.000 1.141 35 S CA -0.949 57.103 58.200 -0.248 0.000 0.843 35 S CB 2.689 65.901 63.200 0.021 0.000 1.122 35 S HN 0.668 nan 8.310 nan 0.000 0.468 36 K N -0.005 120.551 120.400 0.259 0.000 2.548 36 K HA 0.885 5.243 4.320 0.063 0.000 0.282 36 K C -1.352 175.507 176.600 0.432 0.000 1.006 36 K CA -1.207 55.247 56.287 0.277 0.000 0.892 36 K CB 1.608 34.227 32.500 0.198 0.000 1.499 36 K HN 1.023 nan 8.250 nan 0.000 0.433 37 A N 1.146 124.208 122.820 0.405 0.000 2.386 37 A HA 0.784 5.142 4.320 0.063 0.000 0.311 37 A C -1.142 176.609 177.584 0.279 0.000 1.068 37 A CA -0.999 51.251 52.037 0.356 0.000 0.743 37 A CB 1.249 20.388 19.000 0.232 0.000 1.258 37 A HN 0.854 nan 8.150 nan 0.000 0.429 38 R N 0.235 120.757 120.500 0.037 0.000 2.837 38 R HA 0.764 5.142 4.340 0.063 0.000 0.271 38 R C -1.305 174.927 176.300 -0.114 0.000 0.993 38 R CA -0.537 55.442 56.100 -0.202 0.000 0.931 38 R CB 1.363 31.150 30.300 -0.855 0.000 1.206 38 R HN 0.425 nan 8.270 nan 0.000 0.474 39 T N 3.077 117.567 114.554 -0.107 0.000 2.771 39 T HA 0.383 4.771 4.350 0.063 0.000 0.291 39 T C 0.024 174.672 174.700 -0.087 0.000 0.954 39 T CA -0.523 61.542 62.100 -0.058 0.000 1.045 39 T CB 0.539 69.387 68.868 -0.033 0.000 0.917 39 T HN 0.271 nan 8.240 nan 0.000 0.484 40 L N 4.708 125.901 121.223 -0.050 0.000 2.342 40 L HA 0.381 4.759 4.340 0.063 0.000 0.271 40 L C -1.631 175.222 176.870 -0.029 0.000 1.008 40 L CA -2.681 52.129 54.840 -0.050 0.000 0.818 40 L CB 2.229 44.272 42.059 -0.027 0.000 1.296 40 L HN 0.350 nan 8.230 nan 0.000 0.427 41 P HA 0.015 nan 4.420 nan 0.000 0.223 41 P C 0.310 177.602 177.300 -0.014 0.000 1.151 41 P CA 0.457 63.544 63.100 -0.022 0.000 0.787 41 P CB 0.399 32.084 31.700 -0.025 0.000 0.788 42 G N -1.808 106.985 108.800 -0.012 0.000 2.645 42 G HA2 0.493 4.491 3.960 0.063 0.000 0.292 42 G HA3 0.493 4.491 3.960 0.063 0.000 0.292 42 G C -3.278 171.619 174.900 -0.005 0.000 1.415 42 G CA -1.207 43.888 45.100 -0.007 0.000 0.785 42 G HN -0.325 nan 8.290 nan 0.000 0.483 43 P HA 0.419 nan 4.420 nan 0.000 0.269 43 P C -0.626 176.667 177.300 -0.012 0.000 1.217 43 P CA -0.239 62.858 63.100 -0.005 0.000 0.783 43 P CB 1.105 32.800 31.700 -0.008 0.000 0.898 44 V N 0.850 120.755 119.914 -0.014 0.000 2.808 44 V HA 0.334 4.492 4.120 0.063 0.000 0.308 44 V C 0.535 176.607 176.094 -0.037 0.000 1.099 44 V CA -0.426 61.859 62.300 -0.024 0.000 0.920 44 V CB 1.935 33.745 31.823 -0.021 0.000 1.014 44 V HN 0.622 nan 8.190 nan 0.000 0.425 45 T N -0.583 113.943 114.554 -0.046 0.000 2.959 45 T HA 0.152 4.540 4.350 0.063 0.000 0.254 45 T C 0.120 174.777 174.700 -0.072 0.000 1.003 45 T CA 0.073 62.135 62.100 -0.063 0.000 0.950 45 T CB 0.276 69.108 68.868 -0.060 0.000 1.090 45 T HN 0.653 nan 8.240 nan 0.000 0.503 46 D N 2.121 122.486 120.400 -0.058 0.000 2.329 46 D HA 0.365 5.043 4.640 0.063 0.000 0.232 46 D C -1.816 174.449 176.300 -0.059 0.000 1.088 46 D CA -2.511 51.454 54.000 -0.059 0.000 0.835 46 D CB 1.840 42.613 40.800 -0.046 0.000 1.078 46 D HN -0.194 nan 8.370 nan 0.000 0.495 47 P HA -0.200 nan 4.420 nan 0.000 0.218 47 P C 0.749 178.020 177.300 -0.047 0.000 1.152 47 P CA 1.240 64.302 63.100 -0.063 0.000 0.857 47 P CB 0.091 31.756 31.700 -0.058 0.000 0.787 48 S N -2.198 113.475 115.700 -0.045 0.000 2.593 48 S HA 0.121 4.629 4.470 0.063 0.000 0.217 48 S C 1.265 175.838 174.600 -0.045 0.000 0.966 48 S CA 0.228 58.398 58.200 -0.049 0.000 0.914 48 S CB -0.418 62.753 63.200 -0.048 0.000 0.776 48 S HN 0.203 nan 8.310 nan 0.000 0.523 49 K N 0.604 120.981 120.400 -0.038 0.000 2.358 49 K HA 0.371 4.729 4.320 0.063 0.000 0.197 49 K C -0.280 176.307 176.600 -0.022 0.000 1.025 49 K CA -0.076 56.192 56.287 -0.032 0.000 1.104 49 K CB 0.261 32.742 32.500 -0.031 0.000 0.855 49 K HN 0.355 nan 8.250 nan 0.000 0.531 50 L N 3.158 124.372 121.223 -0.015 0.000 2.312 50 L HA 0.298 4.676 4.340 0.063 0.000 0.281 50 L C -2.008 174.887 176.870 0.041 0.000 1.070 50 L CA -2.237 52.614 54.840 0.017 0.000 0.805 50 L CB 0.567 42.634 42.059 0.013 0.000 1.174 50 L HN -0.063 nan 8.230 nan 0.000 0.434 51 P HA 0.083 nan 4.420 nan 0.000 0.269 51 P C -0.930 176.465 177.300 0.158 0.000 1.209 51 P CA -0.207 62.924 63.100 0.052 0.000 0.776 51 P CB 0.654 32.345 31.700 -0.016 0.000 0.876 52 K N 0.927 121.406 120.400 0.132 0.000 2.168 52 K HA 0.353 4.711 4.320 0.063 0.000 0.258 52 K C -0.349 176.445 176.600 0.323 0.000 1.010 52 K CA -0.025 56.407 56.287 0.241 0.000 0.929 52 K CB 0.537 33.120 32.500 0.138 0.000 0.998 52 K HN 0.475 nan 8.250 nan 0.000 0.479 53 W N 1.347 122.733 121.300 0.144 0.000 3.039 53 W HA 0.293 4.990 4.660 0.062 0.000 0.354 53 W C -1.335 175.183 176.519 -0.003 0.000 1.206 53 W CA -0.796 56.554 57.345 0.009 0.000 1.134 53 W CB 1.017 30.373 29.460 -0.174 0.000 1.493 53 W HN 0.742 nan 8.180 nan 0.000 0.591 54 N N 1.017 119.631 118.700 -0.144 0.000 2.469 54 N HA 0.562 5.340 4.740 0.063 0.000 0.286 54 N C -1.460 173.703 175.510 -0.578 0.000 1.275 54 N CA -0.305 52.543 53.050 -0.337 0.000 0.790 54 N CB 2.906 41.253 38.487 -0.232 0.000 1.446 54 N HN 0.444 nan 8.380 nan 0.000 0.501 55 Y N -2.219 117.744 120.300 -0.563 0.000 2.818 55 Y HA 0.488 5.076 4.550 0.064 0.000 0.322 55 Y C -1.229 174.495 175.900 -0.292 0.000 1.323 55 Y CA -1.191 56.594 58.100 -0.525 0.000 1.090 55 Y CB 0.538 38.565 38.460 -0.721 0.000 1.328 55 Y HN 0.363 nan 8.280 nan 0.000 0.482 56 D N 0.614 121.054 120.400 0.065 0.000 2.441 56 D HA 0.212 4.889 4.640 0.063 0.000 0.221 56 D C 1.087 177.446 176.300 0.098 0.000 1.156 56 D CA 0.370 54.376 54.000 0.009 0.000 0.896 56 D CB 1.034 41.864 40.800 0.050 0.000 1.028 56 D HN 0.930 nan 8.370 nan 0.000 0.509 57 G N 2.172 110.873 108.800 -0.164 0.000 2.470 57 G HA2 -0.251 3.747 3.960 0.063 0.000 0.220 57 G HA3 -0.251 3.747 3.960 0.063 0.000 0.220 57 G C 1.434 176.361 174.900 0.044 0.000 1.121 57 G CA 0.979 46.033 45.100 -0.077 0.000 0.766 57 G HN 0.533 nan 8.290 nan 0.000 0.553 58 S N -0.415 115.293 115.700 0.013 0.000 2.515 58 S HA 0.090 4.598 4.470 0.063 0.000 0.231 58 S C 1.939 176.569 174.600 0.050 0.000 0.987 58 S CA 1.253 59.465 58.200 0.021 0.000 0.936 58 S CB 0.029 63.228 63.200 -0.003 0.000 0.766 58 S HN 0.095 nan 8.310 nan 0.000 0.528 59 S N 1.038 116.791 115.700 0.087 0.000 2.540 59 S HA 0.167 4.675 4.470 0.063 0.000 0.218 59 S C 1.085 175.748 174.600 0.106 0.000 0.977 59 S CA 0.413 58.664 58.200 0.085 0.000 0.918 59 S CB 0.467 63.716 63.200 0.083 0.000 0.806 59 S HN 0.880 nan 8.310 nan 0.000 0.496 60 T N -1.929 112.716 114.554 0.152 0.000 3.145 60 T HA 0.419 4.807 4.350 0.063 0.000 0.281 60 T C 1.077 175.848 174.700 0.117 0.000 1.003 60 T CA 0.258 62.450 62.100 0.153 0.000 0.901 60 T CB 0.408 69.442 68.868 0.277 0.000 1.112 60 T HN 0.319 nan 8.240 nan 0.000 0.535 61 G N 1.874 110.726 108.800 0.087 0.000 2.350 61 G HA2 -0.262 3.736 3.960 0.063 0.000 0.298 61 G HA3 -0.262 3.736 3.960 0.063 0.000 0.298 61 G C 0.209 175.144 174.900 0.059 0.000 1.037 61 G CA 0.544 45.678 45.100 0.057 0.000 1.074 61 G HN 0.608 nan 8.290 nan 0.000 0.511 62 Q N -1.451 118.389 119.800 0.067 0.000 2.126 62 Q HA 0.574 4.952 4.340 0.063 0.000 0.233 62 Q C 0.672 176.663 176.000 -0.015 0.000 0.788 62 Q CA 0.608 56.437 55.803 0.043 0.000 0.968 62 Q CB 1.351 30.154 28.738 0.108 0.000 1.163 62 Q HN 1.251 nan 8.270 nan 0.000 0.471 63 A N 1.401 124.208 122.820 -0.021 0.000 2.605 63 A HA 0.627 4.985 4.320 0.063 0.000 0.294 63 A C -2.865 174.699 177.584 -0.033 0.000 1.062 63 A CA -1.220 50.788 52.037 -0.049 0.000 0.682 63 A CB 1.018 19.960 19.000 -0.098 0.000 1.278 63 A HN -0.153 nan 8.150 nan 0.000 0.410 64 P HA 0.208 nan 4.420 nan 0.000 0.272 64 P C 1.054 178.337 177.300 -0.029 0.000 1.240 64 P CA 0.553 63.638 63.100 -0.025 0.000 0.791 64 P CB 0.625 32.310 31.700 -0.025 0.000 0.978 65 G N 1.305 110.092 108.800 -0.021 0.000 2.408 65 G HA2 -0.228 3.770 3.960 0.063 0.000 0.217 65 G HA3 -0.228 3.770 3.960 0.063 0.000 0.217 65 G C 0.973 175.857 174.900 -0.027 0.000 1.150 65 G CA 0.576 45.664 45.100 -0.021 0.000 0.776 65 G HN 0.519 nan 8.290 nan 0.000 0.542 66 E N 0.035 120.220 120.200 -0.025 0.000 2.358 66 E HA 0.086 4.474 4.350 0.063 0.000 0.195 66 E C 0.324 176.904 176.600 -0.033 0.000 1.010 66 E CA 0.720 57.105 56.400 -0.025 0.000 0.856 66 E CB 0.248 29.936 29.700 -0.020 0.000 0.795 66 E HN 0.319 nan 8.360 nan 0.000 0.504 67 D N -0.362 120.013 120.400 -0.041 0.000 2.443 67 D HA 0.108 4.786 4.640 0.063 0.000 0.281 67 D C 0.201 176.457 176.300 -0.072 0.000 1.210 67 D CA -0.114 53.855 54.000 -0.053 0.000 0.875 67 D CB 0.346 41.117 40.800 -0.048 0.000 1.125 67 D HN -0.025 nan 8.370 nan 0.000 0.503 68 S N 1.335 116.986 115.700 -0.080 0.000 2.486 68 S HA 0.117 4.625 4.470 0.063 0.000 0.220 68 S C 0.664 175.162 174.600 -0.170 0.000 1.011 68 S CA -0.079 58.060 58.200 -0.102 0.000 0.921 68 S CB 0.008 63.161 63.200 -0.077 0.000 0.785 68 S HN 0.302 nan 8.310 nan 0.000 0.517 69 E N 1.274 121.370 120.200 -0.173 0.000 2.344 69 E HA 0.413 4.801 4.350 0.063 0.000 0.270 69 E C -1.261 175.146 176.600 -0.321 0.000 1.021 69 E CA -0.243 56.011 56.400 -0.243 0.000 0.887 69 E CB 1.387 30.987 29.700 -0.167 0.000 0.997 69 E HN 0.153 nan 8.360 nan 0.000 0.429 70 V N 4.883 124.472 119.914 -0.543 0.000 2.735 70 V HA 0.336 4.494 4.120 0.063 0.000 0.310 70 V C -0.283 175.484 176.094 -0.545 0.000 1.061 70 V CA -0.901 61.038 62.300 -0.601 0.000 0.913 70 V CB 1.766 33.032 31.823 -0.928 0.000 1.005 70 V HN 0.536 nan 8.190 nan 0.000 0.428 71 I N 4.653 125.060 120.570 -0.272 0.000 2.437 71 I HA 0.478 4.686 4.170 0.063 0.000 0.298 71 I C -0.353 175.779 176.117 0.025 0.000 0.984 71 I CA -0.534 60.722 61.300 -0.075 0.000 1.214 71 I CB 1.638 39.680 38.000 0.070 0.000 1.365 71 I HN 0.393 nan 8.210 nan 0.000 0.469 72 L N 6.075 127.406 121.223 0.180 0.000 2.280 72 L HA 0.345 4.723 4.340 0.063 0.000 0.287 72 L C -1.025 176.164 176.870 0.531 0.000 1.023 72 L CA -0.664 54.353 54.840 0.295 0.000 0.819 72 L CB 0.888 43.137 42.059 0.317 0.000 1.212 72 L HN 0.323 nan 8.230 nan 0.000 0.420 73 Y N 3.854 124.299 120.300 0.242 0.000 2.353 73 Y HA 0.350 4.938 4.550 0.063 0.000 0.340 73 Y C -2.078 173.903 175.900 0.135 0.000 0.972 73 Y CA -3.775 54.429 58.100 0.174 0.000 1.157 73 Y CB 0.728 39.292 38.460 0.174 0.000 1.157 73 Y HN 0.361 nan 8.280 nan 0.000 0.495 74 P HA 0.080 nan 4.420 nan 0.000 0.267 74 P C 0.155 177.496 177.300 0.068 0.000 1.209 74 P CA 0.193 63.319 63.100 0.043 0.000 0.763 74 P CB 0.968 32.643 31.700 -0.042 0.000 0.816 75 Q N 1.800 121.644 119.800 0.074 0.000 2.477 75 Q HA 0.339 4.717 4.340 0.063 0.000 0.252 75 Q C 0.433 176.452 176.000 0.032 0.000 0.869 75 Q CA 0.549 56.402 55.803 0.083 0.000 0.969 75 Q CB 0.640 29.462 28.738 0.140 0.000 1.144 75 Q HN 0.490 nan 8.270 nan 0.000 0.577 76 A N 0.648 123.482 122.820 0.023 0.000 2.475 76 A HA 0.750 5.108 4.320 0.063 0.000 0.301 76 A C -1.159 176.310 177.584 -0.191 0.000 1.059 76 A CA -0.538 51.438 52.037 -0.102 0.000 0.710 76 A CB 1.385 20.370 19.000 -0.026 0.000 1.288 76 A HN 0.137 nan 8.150 nan 0.000 0.408 77 I N 1.243 121.562 120.570 -0.419 0.000 2.433 77 I HA 0.582 4.790 4.170 0.063 0.000 0.292 77 I C -1.363 174.389 176.117 -0.608 0.000 1.001 77 I CA -0.309 60.800 61.300 -0.318 0.000 1.119 77 I CB 1.648 39.530 38.000 -0.197 0.000 1.289 77 I HN 0.611 nan 8.210 nan 0.000 0.438 78 F N 3.712 123.652 119.950 -0.016 0.000 2.603 78 F HA 0.480 5.043 4.527 0.060 0.000 0.317 78 F C -0.129 175.671 175.800 -0.000 0.000 1.066 78 F CA -1.061 56.930 58.000 -0.015 0.000 0.941 78 F CB 1.318 40.317 39.000 -0.001 0.000 1.291 78 F HN 0.165 nan 8.300 nan 0.000 0.472 79 K N 0.747 121.258 120.400 0.184 0.000 2.298 79 K HA 0.125 4.483 4.320 0.063 0.000 0.280 79 K C -0.811 175.938 176.600 0.249 0.000 1.032 79 K CA -0.555 55.820 56.287 0.148 0.000 0.958 79 K CB 0.508 32.988 32.500 -0.033 0.000 0.978 79 K HN 0.425 nan 8.250 nan 0.000 0.472 80 D N 4.246 124.782 120.400 0.227 0.000 2.338 80 D HA 0.042 4.720 4.640 0.063 0.000 0.255 80 D C -1.519 174.804 176.300 0.038 0.000 1.237 80 D CA -2.217 51.881 54.000 0.164 0.000 0.883 80 D CB 1.136 42.052 40.800 0.195 0.000 1.087 80 D HN 0.265 nan 8.370 nan 0.000 0.485 81 P HA -0.044 nan 4.420 nan 0.000 0.231 81 P C 1.146 178.060 177.300 -0.645 0.000 1.168 81 P CA 0.589 63.289 63.100 -0.666 0.000 0.779 81 P CB 0.094 31.329 31.700 -0.774 0.000 0.844 82 F N 0.488 120.402 119.950 -0.060 0.000 2.147 82 F HA 0.151 4.717 4.527 0.065 0.000 0.291 82 F C 2.746 178.527 175.800 -0.033 0.000 1.093 82 F CA 0.668 58.639 58.000 -0.047 0.000 1.263 82 F CB -0.758 38.240 39.000 -0.003 0.000 1.036 82 F HN -0.311 nan 8.300 nan 0.000 0.481 83 R N 0.220 120.832 120.500 0.185 0.000 2.193 83 R HA 0.100 4.478 4.340 0.063 0.000 0.213 83 R C 0.599 176.939 176.300 0.067 0.000 1.055 83 R CA 0.176 56.349 56.100 0.122 0.000 0.995 83 R CB -0.116 30.269 30.300 0.142 0.000 0.893 83 R HN 0.227 nan 8.270 nan 0.000 0.459 84 R N -1.768 118.753 120.500 0.036 0.000 3.699 84 R HA -0.285 4.093 4.340 0.063 0.000 0.539 84 R C 0.902 177.268 176.300 0.111 0.000 0.241 84 R CA 0.872 57.000 56.100 0.047 0.000 1.674 84 R CB -1.498 28.771 30.300 -0.051 0.000 0.975 84 R HN 0.473 nan 8.270 nan 0.000 0.578 85 G N -0.176 108.694 108.800 0.118 0.000 2.614 85 G HA2 -0.395 3.603 3.960 0.063 0.000 0.303 85 G HA3 -0.395 3.603 3.960 0.063 0.000 0.303 85 G C 0.223 175.182 174.900 0.099 0.000 1.270 85 G CA 0.734 45.891 45.100 0.095 0.000 0.988 85 G HN 0.667 nan 8.290 nan 0.000 0.551 86 N N 2.352 121.091 118.700 0.066 0.000 2.322 86 N HA 0.049 4.827 4.740 0.063 0.000 0.194 86 N C 0.447 175.993 175.510 0.061 0.000 1.126 86 N CA 0.144 53.224 53.050 0.050 0.000 0.845 86 N CB -0.213 38.291 38.487 0.028 0.000 0.976 86 N HN 0.468 nan 8.380 nan 0.000 0.475 87 N N 1.422 120.173 118.700 0.085 0.000 2.482 87 N HA 0.207 4.985 4.740 0.063 0.000 0.260 87 N C 0.386 175.965 175.510 0.116 0.000 1.236 87 N CA 0.104 53.212 53.050 0.098 0.000 0.938 87 N CB 1.457 40.009 38.487 0.108 0.000 1.128 87 N HN 0.186 nan 8.380 nan 0.000 0.448 88 I N -2.295 118.345 120.570 0.117 0.000 2.828 88 I HA 0.522 4.730 4.170 0.063 0.000 0.302 88 I C -0.935 175.270 176.117 0.146 0.000 1.101 88 I CA -1.117 60.255 61.300 0.119 0.000 1.031 88 I CB 1.599 39.640 38.000 0.069 0.000 1.231 88 I HN 0.116 nan 8.210 nan 0.000 0.427 89 L N 4.373 125.695 121.223 0.165 0.000 2.322 89 L HA 0.674 5.052 4.340 0.063 0.000 0.279 89 L C -0.703 176.246 176.870 0.131 0.000 1.036 89 L CA -1.048 53.880 54.840 0.147 0.000 0.807 89 L CB 1.876 44.026 42.059 0.153 0.000 1.226 89 L HN 0.395 nan 8.230 nan 0.000 0.433 90 V N 3.544 123.481 119.914 0.038 0.000 2.409 90 V HA 0.296 4.454 4.120 0.063 0.000 0.290 90 V C 0.031 176.121 176.094 -0.006 0.000 1.017 90 V CA -0.451 61.818 62.300 -0.052 0.000 0.841 90 V CB 1.532 33.133 31.823 -0.371 0.000 1.003 90 V HN 0.704 nan 8.190 nan 0.000 0.426 91 M N 5.125 124.795 119.600 0.117 0.000 2.217 91 M HA 0.465 4.983 4.480 0.063 0.000 0.354 91 M C -0.431 175.947 176.300 0.130 0.000 1.225 91 M CA 0.717 56.105 55.300 0.147 0.000 1.137 91 M CB 0.404 33.171 32.600 0.278 0.000 1.576 91 M HN 0.734 nan 8.290 nan 0.000 0.461 92 C N 2.533 121.928 119.300 0.158 0.000 2.973 92 C HA 0.726 5.224 4.460 0.063 0.000 0.329 92 C C -0.600 174.495 174.990 0.174 0.000 1.327 92 C CA -0.805 58.327 59.018 0.189 0.000 1.632 92 C CB 2.367 30.257 27.740 0.249 0.000 2.098 92 C HN 0.801 nan 8.230 nan 0.000 0.469 93 D N -0.533 119.979 120.400 0.186 0.000 2.527 93 D HA 0.537 5.215 4.640 0.063 0.000 0.233 93 D C -1.459 174.814 176.300 -0.046 0.000 1.063 93 D CA -0.058 53.995 54.000 0.089 0.000 0.880 93 D CB 1.998 42.975 40.800 0.296 0.000 1.457 93 D HN 0.593 nan 8.370 nan 0.000 0.475 94 C N 2.802 121.892 119.300 -0.350 0.000 2.319 94 C HA 0.590 5.088 4.460 0.063 0.000 0.323 94 C C -0.914 173.623 174.990 -0.755 0.000 1.277 94 C CA -0.529 58.266 59.018 -0.372 0.000 1.517 94 C CB -0.766 26.877 27.740 -0.162 0.000 2.206 94 C HN 0.423 nan 8.230 nan 0.000 0.486 95 Y N 0.920 120.992 120.300 -0.380 0.000 2.512 95 Y HA 0.517 5.104 4.550 0.063 0.000 0.348 95 Y C 0.902 176.634 175.900 -0.279 0.000 0.990 95 Y CA -0.617 57.241 58.100 -0.403 0.000 1.033 95 Y CB 1.491 39.545 38.460 -0.676 0.000 1.259 95 Y HN 0.666 nan 8.280 nan 0.000 0.461 96 T N -1.122 113.388 114.554 -0.074 0.000 2.813 96 T HA 0.150 4.538 4.350 0.063 0.000 0.297 96 T C -2.032 172.649 174.700 -0.032 0.000 1.036 96 T CA -1.469 60.584 62.100 -0.078 0.000 1.044 96 T CB 1.051 69.875 68.868 -0.072 0.000 0.993 96 T HN 0.387 nan 8.240 nan 0.000 0.535 97 P HA 0.088 nan 4.420 nan 0.000 0.222 97 P C 1.278 178.580 177.300 0.003 0.000 1.147 97 P CA 0.914 64.004 63.100 -0.017 0.000 0.790 97 P CB -0.263 31.416 31.700 -0.035 0.000 0.780 98 A N -0.672 122.144 122.820 -0.006 0.000 2.209 98 A HA 0.333 4.691 4.320 0.063 0.000 0.212 98 A C 1.769 179.363 177.584 0.016 0.000 1.158 98 A CA 1.055 53.093 52.037 0.001 0.000 0.742 98 A CB -1.348 17.646 19.000 -0.010 0.000 0.790 98 A HN 0.264 nan 8.150 nan 0.000 0.472 99 G N -0.994 107.827 108.800 0.035 0.000 2.157 99 G HA2 -0.181 3.817 3.960 0.063 0.000 0.239 99 G HA3 -0.181 3.817 3.960 0.063 0.000 0.239 99 G C -0.227 174.717 174.900 0.073 0.000 0.982 99 G CA 0.162 45.295 45.100 0.055 0.000 0.650 99 G HN 0.478 nan 8.290 nan 0.000 0.527 100 E N 1.531 121.750 120.200 0.031 0.000 2.313 100 E HA 0.330 4.718 4.350 0.063 0.000 0.276 100 E C -2.260 174.288 176.600 -0.086 0.000 1.031 100 E CA -1.768 54.608 56.400 -0.041 0.000 0.857 100 E CB 1.327 30.984 29.700 -0.073 0.000 1.040 100 E HN 0.273 nan 8.360 nan 0.000 0.408 101 P HA 0.109 nan 4.420 nan 0.000 0.276 101 P C 0.242 177.307 177.300 -0.391 0.000 1.243 101 P CA -0.217 62.507 63.100 -0.626 0.000 0.768 101 P CB 0.237 31.433 31.700 -0.841 0.000 0.856 102 I N 2.016 122.372 120.570 -0.357 0.000 2.836 102 I HA 0.180 4.388 4.170 0.063 0.000 0.285 102 I C -1.446 174.575 176.117 -0.160 0.000 1.174 102 I CA -2.037 59.136 61.300 -0.211 0.000 1.405 102 I CB -0.501 37.394 38.000 -0.175 0.000 1.385 102 I HN 0.113 nan 8.210 nan 0.000 0.594 103 P HA -0.184 nan 4.420 nan 0.000 0.217 103 P C 1.090 178.364 177.300 -0.044 0.000 1.148 103 P CA 1.835 64.899 63.100 -0.060 0.000 0.834 103 P CB -0.246 31.433 31.700 -0.035 0.000 0.783 104 T N -4.906 109.619 114.554 -0.048 0.000 3.129 104 T HA -0.005 4.383 4.350 0.063 0.000 0.251 104 T C 0.643 175.319 174.700 -0.041 0.000 1.117 104 T CA -0.282 61.804 62.100 -0.023 0.000 1.034 104 T CB -1.004 67.862 68.868 -0.004 0.000 0.968 104 T HN 0.192 nan 8.240 nan 0.000 0.526 105 N N 1.670 120.312 118.700 -0.097 0.000 2.555 105 N HA 0.087 4.865 4.740 0.063 0.000 0.244 105 N C 0.834 176.308 175.510 -0.061 0.000 1.114 105 N CA -0.568 52.402 53.050 -0.134 0.000 0.963 105 N CB 0.256 38.559 38.487 -0.307 0.000 1.276 105 N HN -0.034 nan 8.380 nan 0.000 0.510 106 K N 2.161 122.567 120.400 0.010 0.000 2.444 106 K HA -0.035 4.323 4.320 0.063 0.000 0.193 106 K C 1.497 178.079 176.600 -0.030 0.000 1.024 106 K CA 0.105 56.435 56.287 0.072 0.000 1.077 106 K CB 0.188 32.807 32.500 0.199 0.000 0.833 106 K HN 0.581 nan 8.250 nan 0.000 0.517 107 R N -0.139 120.191 120.500 -0.282 0.000 2.093 107 R HA -0.085 4.293 4.340 0.063 0.000 0.224 107 R C 1.991 178.186 176.300 -0.176 0.000 1.101 107 R CA 0.723 56.452 56.100 -0.618 0.000 0.979 107 R CB -0.216 29.556 30.300 -0.881 0.000 0.877 107 R HN 0.105 nan 8.270 nan 0.000 0.441 108 Y N 1.292 121.493 120.300 -0.165 0.000 2.053 108 Y HA -0.324 4.265 4.550 0.064 0.000 0.277 108 Y C 2.363 178.255 175.900 -0.013 0.000 1.159 108 Y CA 2.560 60.634 58.100 -0.043 0.000 1.125 108 Y CB -0.326 38.105 38.460 -0.049 0.000 0.969 108 Y HN 0.093 nan 8.280 nan 0.000 0.492 109 S N 0.462 116.213 115.700 0.085 0.000 2.370 109 S HA -0.282 4.226 4.470 0.063 0.000 0.226 109 S C 2.171 176.732 174.600 -0.065 0.000 1.033 109 S CA 1.213 59.414 58.200 0.001 0.000 1.011 109 S CB -0.939 62.300 63.200 0.066 0.000 0.852 109 S HN 0.645 nan 8.310 nan 0.000 0.457 110 A N 1.422 124.228 122.820 -0.024 0.000 1.968 110 A HA 0.291 4.649 4.320 0.063 0.000 0.217 110 A C 2.340 179.965 177.584 0.069 0.000 1.169 110 A CA 1.400 53.441 52.037 0.005 0.000 0.638 110 A CB -0.937 18.162 19.000 0.165 0.000 0.812 110 A HN 0.517 nan 8.150 nan 0.000 0.446 111 A N -0.098 122.743 122.820 0.036 0.000 1.873 111 A HA -0.124 4.234 4.320 0.063 0.000 0.215 111 A C 2.126 179.716 177.584 0.010 0.000 1.186 111 A CA 1.630 53.714 52.037 0.078 0.000 0.616 111 A CB -0.393 18.601 19.000 -0.009 0.000 0.823 111 A HN 0.353 nan 8.150 nan 0.000 0.442 112 K N -0.298 120.019 120.400 -0.140 0.000 2.074 112 K HA -0.137 4.221 4.320 0.063 0.000 0.209 112 K C 1.852 178.409 176.600 -0.073 0.000 1.048 112 K CA 1.647 57.851 56.287 -0.139 0.000 0.926 112 K CB -0.493 31.882 32.500 -0.209 0.000 0.713 112 K HN 0.611 nan 8.250 nan 0.000 0.444 113 I N -0.191 120.304 120.570 -0.125 0.000 2.315 113 I HA -0.232 3.976 4.170 0.063 0.000 0.248 113 I C 1.692 177.715 176.117 -0.156 0.000 1.117 113 I CA 1.065 62.250 61.300 -0.191 0.000 1.404 113 I CB -0.175 37.623 38.000 -0.338 0.000 1.071 113 I HN -0.011 nan 8.210 nan 0.000 0.419 114 F N 0.124 120.117 119.950 0.072 0.000 2.710 114 F HA 0.011 4.578 4.527 0.066 0.000 0.298 114 F C 2.504 178.349 175.800 0.075 0.000 1.137 114 F CA 0.401 58.462 58.000 0.102 0.000 1.444 114 F CB -0.518 38.557 39.000 0.124 0.000 1.111 114 F HN -0.085 nan 8.300 nan 0.000 0.580 115 S N -0.925 114.885 115.700 0.184 0.000 2.348 115 S HA -0.105 4.403 4.470 0.063 0.000 0.219 115 S C 1.039 175.693 174.600 0.090 0.000 1.033 115 S CA 0.470 58.739 58.200 0.114 0.000 0.974 115 S CB -0.484 62.750 63.200 0.057 0.000 0.868 115 S HN 0.270 nan 8.310 nan 0.000 0.459 116 S N 3.024 118.761 115.700 0.061 0.000 3.332 116 S HA -0.050 4.458 4.470 0.063 0.000 0.395 116 S C -1.823 172.819 174.600 0.071 0.000 1.180 116 S CA -0.723 57.507 58.200 0.051 0.000 0.985 116 S CB 0.463 63.682 63.200 0.030 0.000 0.694 116 S HN 0.065 nan 8.310 nan 0.000 0.502 117 P HA -0.073 nan 4.420 nan 0.000 0.219 117 P C 1.375 178.714 177.300 0.065 0.000 1.150 117 P CA 0.841 63.978 63.100 0.061 0.000 0.814 117 P CB 0.003 31.730 31.700 0.046 0.000 0.787 118 E N -0.031 120.206 120.200 0.062 0.000 2.358 118 E HA -0.044 4.344 4.350 0.063 0.000 0.195 118 E C 1.568 178.220 176.600 0.086 0.000 1.010 118 E CA 0.858 57.296 56.400 0.064 0.000 0.856 118 E CB -1.005 28.728 29.700 0.054 0.000 0.795 118 E HN 0.097 nan 8.360 nan 0.000 0.504 119 V N 1.812 121.791 119.914 0.107 0.000 2.374 119 V HA -0.045 4.113 4.120 0.063 0.000 0.241 119 V C 2.683 178.885 176.094 0.180 0.000 1.034 119 V CA 1.521 63.914 62.300 0.156 0.000 1.037 119 V CB -0.752 31.168 31.823 0.161 0.000 0.682 119 V HN 0.391 nan 8.190 nan 0.000 0.463 120 A N 0.294 123.217 122.820 0.171 0.000 1.948 120 A HA -0.234 4.124 4.320 0.063 0.000 0.220 120 A C 2.358 180.010 177.584 0.114 0.000 1.177 120 A CA 2.466 54.601 52.037 0.163 0.000 0.636 120 A CB -0.797 18.283 19.000 0.134 0.000 0.815 120 A HN 0.602 nan 8.150 nan 0.000 0.449 121 A N -0.891 121.981 122.820 0.087 0.000 1.930 121 A HA -0.113 4.245 4.320 0.063 0.000 0.217 121 A C 1.914 179.522 177.584 0.039 0.000 1.175 121 A CA 1.477 53.547 52.037 0.055 0.000 0.627 121 A CB -0.374 18.653 19.000 0.045 0.000 0.815 121 A HN 0.470 nan 8.150 nan 0.000 0.443 122 E N -0.300 119.932 120.200 0.054 0.000 2.338 122 E HA -0.093 4.295 4.350 0.063 0.000 0.197 122 E C -0.161 176.432 176.600 -0.011 0.000 1.007 122 E CA 0.322 56.736 56.400 0.023 0.000 0.849 122 E CB -0.198 29.538 29.700 0.059 0.000 0.774 122 E HN 0.649 nan 8.360 nan 0.000 0.506 123 E N 1.035 121.264 120.200 0.049 0.000 2.513 123 E HA -0.164 4.224 4.350 0.063 0.000 0.156 123 E C -2.425 174.186 176.600 0.018 0.000 1.740 123 E CA -0.225 56.209 56.400 0.058 0.000 0.646 123 E CB -0.210 29.494 29.700 0.007 0.000 1.080 123 E HN 0.099 nan 8.360 nan 0.000 0.345 124 P HA 0.195 nan 4.420 nan 0.000 0.278 124 P C -0.685 176.744 177.300 0.215 0.000 1.238 124 P CA -0.089 63.066 63.100 0.091 0.000 0.794 124 P CB 0.458 32.379 31.700 0.368 0.000 0.955 125 W N 2.171 123.263 121.300 -0.347 0.000 2.619 125 W HA 0.379 5.073 4.660 0.057 0.000 0.327 125 W C -1.031 175.265 176.519 -0.372 0.000 1.027 125 W CA -0.075 57.124 57.345 -0.244 0.000 1.233 125 W CB 0.880 30.230 29.460 -0.184 0.000 1.370 125 W HN 0.280 nan 8.180 nan 0.000 0.453 126 Y N 1.521 121.924 120.300 0.173 0.000 2.393 126 Y HA 0.687 5.274 4.550 0.062 0.000 0.341 126 Y C 0.805 176.677 175.900 -0.047 0.000 0.988 126 Y CA -1.359 56.795 58.100 0.091 0.000 1.078 126 Y CB 1.972 40.477 38.460 0.076 0.000 1.203 126 Y HN 0.475 nan 8.280 nan 0.000 0.453 127 G N 3.202 112.031 108.800 0.048 0.000 2.502 127 G HA2 0.564 4.562 3.960 0.063 0.000 0.311 127 G HA3 0.564 4.562 3.960 0.063 0.000 0.311 127 G C -1.361 173.521 174.900 -0.030 0.000 1.270 127 G CA -0.627 44.444 45.100 -0.048 0.000 0.948 127 G HN 0.688 nan 8.290 nan 0.000 0.487 128 I N -0.124 120.417 120.570 -0.050 0.000 2.441 128 I HA 0.651 4.859 4.170 0.063 0.000 0.295 128 I C -0.474 175.551 176.117 -0.154 0.000 0.994 128 I CA -0.930 60.312 61.300 -0.096 0.000 1.144 128 I CB 2.038 39.952 38.000 -0.143 0.000 1.314 128 I HN 0.431 nan 8.210 nan 0.000 0.445 129 E N 5.498 125.598 120.200 -0.166 0.000 2.063 129 E HA 0.267 4.655 4.350 0.063 0.000 0.265 129 E C -1.039 175.352 176.600 -0.349 0.000 0.919 129 E CA -0.716 55.550 56.400 -0.224 0.000 0.756 129 E CB 1.165 30.787 29.700 -0.131 0.000 1.120 129 E HN 0.532 nan 8.360 nan 0.000 0.414 130 Q N 2.964 122.435 119.800 -0.548 0.000 2.307 130 Q HA 0.103 4.481 4.340 0.063 0.000 0.259 130 Q C -0.888 174.921 176.000 -0.317 0.000 0.998 130 Q CA 0.302 55.766 55.803 -0.566 0.000 0.923 130 Q CB 0.592 28.675 28.738 -1.092 0.000 1.196 130 Q HN 0.392 nan 8.270 nan 0.000 0.416 131 E N 2.912 123.021 120.200 -0.152 0.000 2.227 131 E HA 0.550 4.938 4.350 0.063 0.000 0.268 131 E C -1.204 175.488 176.600 0.152 0.000 0.990 131 E CA -0.697 55.666 56.400 -0.063 0.000 0.856 131 E CB 1.137 30.750 29.700 -0.145 0.000 1.159 131 E HN 0.637 nan 8.360 nan 0.000 0.401 132 Y N -2.584 117.704 120.300 -0.021 0.000 2.677 132 Y HA 0.558 5.144 4.550 0.060 0.000 0.334 132 Y C -1.129 174.717 175.900 -0.090 0.000 1.196 132 Y CA -1.201 56.853 58.100 -0.077 0.000 1.059 132 Y CB 1.151 39.531 38.460 -0.133 0.000 1.315 132 Y HN 0.231 nan 8.280 nan 0.000 0.455 133 T N 2.950 117.452 114.554 -0.085 0.000 2.863 133 T HA 0.597 4.985 4.350 0.063 0.000 0.285 133 T C -0.741 173.894 174.700 -0.110 0.000 1.009 133 T CA -0.734 61.270 62.100 -0.161 0.000 0.989 133 T CB 1.426 70.150 68.868 -0.240 0.000 1.004 133 T HN 0.623 nan 8.240 nan 0.000 0.455 134 L N 3.182 124.355 121.223 -0.083 0.000 2.307 134 L HA 0.637 5.015 4.340 0.063 0.000 0.282 134 L C -0.614 176.142 176.870 -0.190 0.000 1.051 134 L CA -0.819 53.978 54.840 -0.071 0.000 0.804 134 L CB 0.851 42.933 42.059 0.039 0.000 1.197 134 L HN 0.376 nan 8.230 nan 0.000 0.431 135 L N 2.478 123.595 121.223 -0.176 0.000 2.388 135 L HA 0.432 4.810 4.340 0.063 0.000 0.264 135 L C -0.489 176.299 176.870 -0.137 0.000 0.998 135 L CA -0.790 53.926 54.840 -0.207 0.000 0.817 135 L CB 2.264 44.203 42.059 -0.201 0.000 1.338 135 L HN 0.557 nan 8.230 nan 0.000 0.414 136 Q N 2.090 121.820 119.800 -0.117 0.000 2.332 136 Q HA 0.125 4.503 4.340 0.063 0.000 0.263 136 Q C -0.305 175.658 176.000 -0.061 0.000 0.979 136 Q CA 0.045 55.806 55.803 -0.069 0.000 0.885 136 Q CB 1.216 29.932 28.738 -0.036 0.000 1.218 136 Q HN 0.274 nan 8.270 nan 0.000 0.405 137 K N 2.531 122.897 120.400 -0.057 0.000 2.401 137 K HA -0.124 4.234 4.320 0.063 0.000 0.278 137 K C -0.458 176.114 176.600 -0.046 0.000 1.018 137 K CA 0.367 56.621 56.287 -0.055 0.000 0.981 137 K CB 0.437 32.904 32.500 -0.054 0.000 0.933 137 K HN 0.680 nan 8.250 nan 0.000 0.477 138 D N 0.497 120.869 120.400 -0.046 0.000 3.328 138 D HA -0.231 4.447 4.640 0.063 0.000 0.215 138 D C 1.174 177.448 176.300 -0.043 0.000 1.170 138 D CA 2.517 56.491 54.000 -0.043 0.000 2.173 138 D CB -1.208 39.567 40.800 -0.042 0.000 1.262 138 D HN 0.785 nan 8.370 nan 0.000 0.512 139 T N -1.390 113.139 114.554 -0.041 0.000 2.985 139 T HA -0.004 4.384 4.350 0.063 0.000 0.266 139 T C 0.903 175.596 174.700 -0.011 0.000 1.076 139 T CA 1.657 63.729 62.100 -0.047 0.000 1.135 139 T CB -0.072 68.765 68.868 -0.051 0.000 0.890 139 T HN 0.266 nan 8.240 nan 0.000 0.480 140 N N 0.196 118.893 118.700 -0.004 0.000 2.747 140 N HA -0.125 4.653 4.740 0.063 0.000 0.249 140 N C -0.874 174.674 175.510 0.064 0.000 1.107 140 N CA 0.763 53.811 53.050 -0.003 0.000 0.707 140 N CB -1.676 36.803 38.487 -0.013 0.000 1.054 140 N HN 0.778 nan 8.380 nan 0.000 0.555 141 W N 0.420 121.574 121.300 -0.242 0.000 2.551 141 W HA 0.382 5.081 4.660 0.065 0.000 0.330 141 W C -2.186 174.062 176.519 -0.451 0.000 1.063 141 W CA -2.021 55.121 57.345 -0.339 0.000 1.222 141 W CB 1.341 30.650 29.460 -0.251 0.000 1.349 141 W HN -0.119 nan 8.180 nan 0.000 0.536 142 P HA -0.112 nan 4.420 nan 0.000 0.266 142 P C -0.066 176.797 177.300 -0.728 0.000 1.186 142 P CA 0.508 62.900 63.100 -1.179 0.000 0.767 142 P CB 0.508 30.715 31.700 -2.487 0.000 0.820 143 L N 2.548 123.511 121.223 -0.433 0.000 2.499 143 L HA 0.128 4.506 4.340 0.063 0.000 0.273 143 L C 1.531 178.213 176.870 -0.314 0.000 1.195 143 L CA 1.171 55.875 54.840 -0.227 0.000 0.882 143 L CB -0.560 41.462 42.059 -0.061 0.000 1.133 143 L HN 0.826 nan 8.230 nan 0.000 0.483 144 G N 2.745 111.297 108.800 -0.413 0.000 2.179 144 G HA2 -0.275 3.723 3.960 0.063 0.000 0.260 144 G HA3 -0.275 3.723 3.960 0.063 0.000 0.260 144 G C -0.365 174.146 174.900 -0.648 0.000 0.977 144 G CA -0.128 44.371 45.100 -1.002 0.000 0.641 144 G HN 0.561 nan 8.290 nan 0.000 0.533 145 W N 2.234 123.181 121.300 -0.588 0.000 2.261 145 W HA 0.577 5.274 4.660 0.062 0.000 0.323 145 W C -1.409 175.043 176.519 -0.111 0.000 1.243 145 W CA -2.352 54.775 57.345 -0.363 0.000 1.210 145 W CB 0.260 29.398 29.460 -0.537 0.000 1.149 145 W HN 0.020 nan 8.180 nan 0.000 0.562 146 P HA 0.245 nan 4.420 nan 0.000 0.277 146 P C -0.483 176.929 177.300 0.186 0.000 1.240 146 P CA -0.271 62.902 63.100 0.122 0.000 0.798 146 P CB 1.015 32.751 31.700 0.059 0.000 0.979 147 I N 0.470 121.057 120.570 0.027 0.000 2.556 147 I HA 0.305 4.512 4.170 0.063 0.000 0.284 147 I C 1.544 177.471 176.117 -0.316 0.000 1.114 147 I CA 0.318 61.506 61.300 -0.188 0.000 1.418 147 I CB -0.713 37.184 38.000 -0.173 0.000 1.394 147 I HN 0.664 nan 8.210 nan 0.000 0.552 148 G N 3.672 112.054 108.800 -0.698 0.000 2.338 148 G HA2 0.095 4.093 3.960 0.063 0.000 0.296 148 G HA3 0.095 4.093 3.960 0.063 0.000 0.296 148 G C 0.188 174.916 174.900 -0.286 0.000 1.040 148 G CA 0.112 44.872 45.100 -0.567 0.000 1.004 148 G HN 1.382 nan 8.290 nan 0.000 0.509 149 G N -1.815 106.854 108.800 -0.219 0.000 2.506 149 G HA2 0.731 4.729 3.960 0.063 0.000 0.292 149 G HA3 0.731 4.729 3.960 0.063 0.000 0.292 149 G C -1.136 173.675 174.900 -0.148 0.000 1.425 149 G CA -0.841 44.212 45.100 -0.078 0.000 0.788 149 G HN 0.615 nan 8.290 nan 0.000 0.490 150 F N 0.459 120.496 119.950 0.145 0.000 2.593 150 F HA 0.726 5.291 4.527 0.063 0.000 0.320 150 F C -1.691 173.953 175.800 -0.259 0.000 1.060 150 F CA -1.604 56.303 58.000 -0.156 0.000 0.940 150 F CB 2.318 41.337 39.000 0.033 0.000 1.268 150 F HN 0.352 nan 8.300 nan 0.000 0.475 151 P HA 0.294 nan 4.420 nan 0.000 0.293 151 P C -0.169 177.204 177.300 0.121 0.000 1.304 151 P CA -0.370 62.635 63.100 -0.159 0.000 0.767 151 P CB 0.376 31.858 31.700 -0.363 0.000 1.247 152 G N 0.220 109.152 108.800 0.219 0.000 2.647 152 G HA2 0.251 4.249 3.960 0.063 0.000 0.234 152 G HA3 0.251 4.249 3.960 0.063 0.000 0.234 152 G C -2.349 172.753 174.900 0.337 0.000 1.252 152 G CA -0.498 44.740 45.100 0.230 0.000 0.846 152 G HN 0.367 nan 8.290 nan 0.000 0.589 153 P HA 0.127 nan 4.420 nan 0.000 0.272 153 P C 0.071 177.494 177.300 0.205 0.000 1.230 153 P CA -0.387 62.742 63.100 0.048 0.000 0.788 153 P CB 0.504 32.149 31.700 -0.092 0.000 0.949 154 Q N 0.084 119.977 119.800 0.154 0.000 2.354 154 Q HA 0.238 4.616 4.340 0.063 0.000 0.310 154 Q C 1.094 177.165 176.000 0.118 0.000 1.104 154 Q CA 1.736 57.723 55.803 0.307 0.000 0.968 154 Q CB -0.130 28.716 28.738 0.180 0.000 1.251 154 Q HN 0.840 nan 8.270 nan 0.000 0.411 155 G N 1.780 110.638 108.800 0.097 0.000 4.241 155 G HA2 -0.147 3.851 3.960 0.063 0.000 0.193 155 G HA3 -0.147 3.851 3.960 0.063 0.000 0.193 155 G C -1.712 173.116 174.900 -0.120 0.000 1.789 155 G CA 0.031 45.109 45.100 -0.036 0.000 1.025 155 G HN 0.635 nan 8.290 nan 0.000 0.346 156 P HA 0.202 nan 4.420 nan 0.000 0.241 156 P C 0.829 177.929 177.300 -0.334 0.000 1.191 156 P CA 0.690 63.563 63.100 -0.377 0.000 0.771 156 P CB -0.143 31.264 31.700 -0.487 0.000 0.929 157 Y N -1.328 118.979 120.300 0.011 0.000 2.262 157 Y HA 0.007 4.594 4.550 0.062 0.000 0.295 157 Y C 1.401 177.245 175.900 -0.094 0.000 1.121 157 Y CA -0.468 57.599 58.100 -0.055 0.000 1.144 157 Y CB -1.009 37.444 38.460 -0.011 0.000 1.043 157 Y HN -0.200 nan 8.280 nan 0.000 0.528 158 Y N 1.368 121.679 120.300 0.018 0.000 2.846 158 Y HA -0.102 4.484 4.550 0.060 0.000 0.352 158 Y C 0.727 176.584 175.900 -0.072 0.000 1.298 158 Y CA -0.488 57.581 58.100 -0.053 0.000 1.634 158 Y CB -0.326 38.125 38.460 -0.016 0.000 1.214 158 Y HN 0.424 nan 8.280 nan 0.000 0.529 159 C N 3.565 122.511 119.300 -0.590 0.000 4.297 159 C HA -0.219 4.279 4.460 0.063 0.000 0.290 159 C C 1.373 176.253 174.990 -0.183 0.000 1.444 159 C CA 0.468 59.227 59.018 -0.432 0.000 1.982 159 C CB -2.398 25.040 27.740 -0.503 0.000 1.276 159 C HN 1.263 nan 8.230 nan 0.000 0.797 160 G N -0.345 108.363 108.800 -0.154 0.000 2.621 160 G HA2 0.680 4.678 3.960 0.063 0.000 0.271 160 G HA3 0.680 4.678 3.960 0.063 0.000 0.271 160 G C -0.501 174.362 174.900 -0.061 0.000 1.236 160 G CA 0.020 45.066 45.100 -0.090 0.000 0.958 160 G HN 1.208 nan 8.290 nan 0.000 0.512 161 I N -3.697 116.846 120.570 -0.046 0.000 2.894 161 I HA 0.880 5.087 4.170 0.063 0.000 0.302 161 I C 0.030 176.125 176.117 -0.036 0.000 1.188 161 I CA -0.731 60.557 61.300 -0.019 0.000 1.014 161 I CB 2.239 40.240 38.000 0.002 0.000 1.242 161 I HN 1.424 nan 8.210 nan 0.000 0.430 162 G N 2.301 111.086 108.800 -0.025 0.000 2.484 162 G HA2 0.326 4.324 3.960 0.063 0.000 0.685 162 G HA3 0.326 4.324 3.960 0.063 0.000 0.685 162 G C 0.075 174.950 174.900 -0.041 0.000 1.294 162 G CA -0.225 44.861 45.100 -0.024 0.000 0.879 162 G HN 1.434 nan 8.290 nan 0.000 0.646 163 A N -0.222 122.599 122.820 0.002 0.000 2.015 163 A HA 0.158 4.516 4.320 0.063 0.000 0.219 163 A C 1.936 179.551 177.584 0.053 0.000 1.163 163 A CA 2.360 54.421 52.037 0.040 0.000 0.646 163 A CB -0.359 18.689 19.000 0.079 0.000 0.806 163 A HN 1.101 nan 8.150 nan 0.000 0.448 164 E N 0.110 120.328 120.200 0.029 0.000 2.442 164 E HA 0.029 4.417 4.350 0.063 0.000 0.195 164 E C 1.382 177.972 176.600 -0.017 0.000 1.030 164 E CA 0.930 57.391 56.400 0.102 0.000 0.869 164 E CB -0.001 29.763 29.700 0.105 0.000 0.857 164 E HN 0.658 nan 8.360 nan 0.000 0.505 165 K N -0.260 120.004 120.400 -0.228 0.000 2.399 165 K HA 0.246 4.604 4.320 0.063 0.000 0.196 165 K C 0.348 176.629 176.600 -0.531 0.000 1.103 165 K CA 0.163 56.321 56.287 -0.215 0.000 0.986 165 K CB 0.914 33.332 32.500 -0.136 0.000 0.952 165 K HN -0.080 nan 8.250 nan 0.000 0.541 166 S N 1.286 116.557 115.700 -0.716 0.000 2.664 166 S HA 0.429 4.937 4.470 0.063 0.000 0.262 166 S C -1.408 173.044 174.600 -0.247 0.000 1.229 166 S CA -0.793 57.182 58.200 -0.376 0.000 1.151 166 S CB 0.021 63.187 63.200 -0.058 0.000 1.054 166 S HN 0.062 nan 8.310 nan 0.000 0.483 167 F N 2.336 122.471 119.950 0.307 0.000 2.391 167 F HA 0.586 5.152 4.527 0.064 0.000 0.359 167 F C 1.384 177.406 175.800 0.370 0.000 1.122 167 F CA -0.648 57.518 58.000 0.276 0.000 1.120 167 F CB 1.190 40.298 39.000 0.180 0.000 1.142 167 F HN 0.722 nan 8.300 nan 0.000 0.483 168 G N 2.531 111.535 108.800 0.340 0.000 2.204 168 G HA2 -0.308 3.690 3.960 0.063 0.000 0.244 168 G HA3 -0.308 3.690 3.960 0.063 0.000 0.244 168 G C 1.303 176.101 174.900 -0.169 0.000 1.062 168 G CA 0.266 45.429 45.100 0.104 0.000 0.798 168 G HN 0.721 nan 8.290 nan 0.000 0.496 169 R N -0.159 120.277 120.500 -0.106 0.000 2.096 169 R HA -0.103 4.275 4.340 0.063 0.000 0.235 169 R C 2.143 178.303 176.300 -0.234 0.000 1.127 169 R CA 1.910 57.823 56.100 -0.312 0.000 0.968 169 R CB -0.299 29.982 30.300 -0.031 0.000 0.861 169 R HN 0.412 nan 8.270 nan 0.000 0.440 170 D N 0.604 120.939 120.400 -0.108 0.000 2.303 170 D HA -0.262 4.416 4.640 0.063 0.000 0.190 170 D C 1.765 178.001 176.300 -0.107 0.000 1.011 170 D CA 2.152 56.105 54.000 -0.079 0.000 0.860 170 D CB -0.305 40.470 40.800 -0.041 0.000 0.961 170 D HN 0.292 nan 8.370 nan 0.000 0.453 171 I N -0.177 120.308 120.570 -0.142 0.000 2.142 171 I HA -0.257 3.951 4.170 0.063 0.000 0.240 171 I C 2.455 178.480 176.117 -0.154 0.000 1.078 171 I CA 0.632 61.853 61.300 -0.132 0.000 1.343 171 I CB -0.267 37.650 38.000 -0.139 0.000 1.046 171 I HN -0.046 nan 8.210 nan 0.000 0.405 172 V N 0.752 120.475 119.914 -0.318 0.000 2.220 172 V HA -0.341 3.817 4.120 0.063 0.000 0.246 172 V C 2.169 178.223 176.094 -0.067 0.000 1.049 172 V CA 2.246 64.373 62.300 -0.288 0.000 1.003 172 V CB -0.683 30.700 31.823 -0.733 0.000 0.634 172 V HN 0.395 nan 8.190 nan 0.000 0.444 173 D N 0.072 120.425 120.400 -0.078 0.000 2.133 173 D HA -0.170 4.508 4.640 0.063 0.000 0.195 173 D C 2.179 178.501 176.300 0.036 0.000 0.997 173 D CA 1.721 55.739 54.000 0.031 0.000 0.840 173 D CB -0.395 40.401 40.800 -0.006 0.000 0.947 173 D HN 0.441 nan 8.370 nan 0.000 0.452 174 A N 0.210 123.029 122.820 -0.003 0.000 1.883 174 A HA -0.243 4.115 4.320 0.063 0.000 0.217 174 A C 2.136 179.725 177.584 0.009 0.000 1.186 174 A CA 1.835 53.867 52.037 -0.009 0.000 0.624 174 A CB -0.911 18.082 19.000 -0.011 0.000 0.822 174 A HN 0.431 nan 8.150 nan 0.000 0.444 175 H N -2.343 116.683 119.070 -0.073 0.000 2.357 175 H HA -0.171 4.422 4.556 0.062 0.000 0.301 175 H C 1.941 177.230 175.328 -0.065 0.000 1.082 175 H CA 1.853 57.832 56.048 -0.115 0.000 1.342 175 H CB -0.382 29.268 29.762 -0.188 0.000 1.389 175 H HN 0.679 nan 8.280 nan 0.000 0.511 176 Y N 1.682 121.906 120.300 -0.126 0.000 2.030 176 Y HA -0.306 4.273 4.550 0.048 0.000 0.274 176 Y C 2.798 178.590 175.900 -0.180 0.000 1.153 176 Y CA 1.700 59.710 58.100 -0.150 0.000 1.115 176 Y CB 0.078 38.514 38.460 -0.040 0.000 0.969 176 Y HN 0.181 nan 8.280 nan 0.000 0.488 177 K N 0.034 120.431 120.400 -0.004 0.000 2.032 177 K HA -0.240 4.118 4.320 0.063 0.000 0.209 177 K C 2.284 178.827 176.600 -0.096 0.000 1.048 177 K CA 1.047 57.276 56.287 -0.097 0.000 0.927 177 K CB -0.468 31.965 32.500 -0.111 0.000 0.712 177 K HN 0.409 nan 8.250 nan 0.000 0.441 178 A N 1.549 124.268 122.820 -0.167 0.000 1.869 178 A HA -0.278 4.080 4.320 0.063 0.000 0.218 178 A C 2.553 180.021 177.584 -0.194 0.000 1.203 178 A CA 2.062 53.949 52.037 -0.251 0.000 0.638 178 A CB -1.326 17.470 19.000 -0.339 0.000 0.831 178 A HN 0.477 nan 8.150 nan 0.000 0.450 179 C N -1.001 118.116 119.300 -0.305 0.000 2.398 179 C HA -0.137 4.361 4.460 0.063 0.000 0.276 179 C C 2.685 177.620 174.990 -0.092 0.000 1.222 179 C CA 1.188 60.039 59.018 -0.277 0.000 1.746 179 C CB -1.682 25.781 27.740 -0.462 0.000 2.039 179 C HN 0.637 nan 8.230 nan 0.000 0.470 180 L N -0.726 120.479 121.223 -0.031 0.000 2.012 180 L HA -0.226 4.152 4.340 0.063 0.000 0.210 180 L C 2.498 179.384 176.870 0.026 0.000 1.073 180 L CA 2.189 57.034 54.840 0.008 0.000 0.748 180 L CB -0.829 41.225 42.059 -0.010 0.000 0.891 180 L HN 0.477 nan 8.230 nan 0.000 0.431 181 Y N 0.503 120.745 120.300 -0.096 0.000 2.145 181 Y HA -0.313 4.274 4.550 0.062 0.000 0.286 181 Y C 2.481 178.349 175.900 -0.054 0.000 1.145 181 Y CA 1.502 59.552 58.100 -0.083 0.000 1.148 181 Y CB -0.227 38.166 38.460 -0.112 0.000 0.981 181 Y HN 0.125 nan 8.280 nan 0.000 0.507 182 A N 0.096 123.037 122.820 0.201 0.000 1.986 182 A HA -0.006 4.352 4.320 0.063 0.000 0.220 182 A C 2.042 179.710 177.584 0.140 0.000 1.171 182 A CA 1.859 53.986 52.037 0.151 0.000 0.640 182 A CB -1.537 17.501 19.000 0.064 0.000 0.811 182 A HN 1.205 nan 8.150 nan 0.000 0.451 183 G N -2.131 106.719 108.800 0.084 0.000 2.138 183 G HA2 -0.141 3.857 3.960 0.063 0.000 0.193 183 G HA3 -0.141 3.857 3.960 0.063 0.000 0.193 183 G C -0.032 174.990 174.900 0.204 0.000 0.998 183 G CA -0.042 45.126 45.100 0.113 0.000 0.668 183 G HN 0.369 nan 8.290 nan 0.000 0.516 184 I N 1.165 121.806 120.570 0.117 0.000 2.496 184 I HA 0.115 4.323 4.170 0.063 0.000 0.285 184 I C 0.767 176.904 176.117 0.033 0.000 1.080 184 I CA -0.527 60.800 61.300 0.046 0.000 1.404 184 I CB 0.823 38.737 38.000 -0.143 0.000 1.403 184 I HN 0.155 nan 8.210 nan 0.000 0.539 185 N N 6.830 125.555 118.700 0.042 0.000 2.605 185 N HA 0.126 4.904 4.740 0.063 0.000 0.282 185 N C -0.556 174.962 175.510 0.013 0.000 1.206 185 N CA 0.086 53.144 53.050 0.013 0.000 1.074 185 N CB -0.134 38.341 38.487 -0.021 0.000 1.434 185 N HN 0.551 nan 8.380 nan 0.000 0.506 186 I N 1.937 122.526 120.570 0.032 0.000 2.353 186 I HA 0.170 4.378 4.170 0.063 0.000 0.293 186 I C 1.096 177.258 176.117 0.075 0.000 0.992 186 I CA -0.093 61.234 61.300 0.045 0.000 1.268 186 I CB 0.976 38.980 38.000 0.007 0.000 1.387 186 I HN 0.545 nan 8.210 nan 0.000 0.478 187 S N 4.720 120.444 115.700 0.039 0.000 2.505 187 S HA 0.556 5.064 4.470 0.063 0.000 0.216 187 S C 0.472 175.102 174.600 0.050 0.000 1.018 187 S CA 0.232 58.459 58.200 0.045 0.000 0.911 187 S CB 0.337 63.540 63.200 0.005 0.000 0.818 187 S HN 0.978 nan 8.310 nan 0.000 0.497 188 G N 0.816 109.582 108.800 -0.058 0.000 2.325 188 G HA2 0.435 4.433 3.960 0.063 0.000 0.297 188 G HA3 0.435 4.433 3.960 0.063 0.000 0.297 188 G C -1.479 173.298 174.900 -0.205 0.000 1.448 188 G CA -0.506 44.526 45.100 -0.113 0.000 0.838 188 G HN 0.857 nan 8.290 nan 0.000 0.579 189 I N -1.789 118.685 120.570 -0.160 0.000 3.145 189 I HA 0.991 5.199 4.170 0.063 0.000 0.313 189 I C -0.957 175.204 176.117 0.072 0.000 1.122 189 I CA -1.450 59.832 61.300 -0.029 0.000 0.987 189 I CB 2.858 40.812 38.000 -0.076 0.000 1.236 189 I HN 0.962 nan 8.210 nan 0.000 0.453 190 N N 0.458 119.244 118.700 0.144 0.000 3.049 190 N HA 0.441 5.219 4.740 0.063 0.000 0.244 190 N C -0.799 174.737 175.510 0.042 0.000 1.203 190 N CA -0.781 52.309 53.050 0.067 0.000 0.945 190 N CB 1.189 39.626 38.487 -0.084 0.000 1.616 190 N HN 1.015 nan 8.380 nan 0.000 0.505 191 G N 0.626 109.295 108.800 -0.218 0.000 2.340 191 G HA2 0.225 4.223 3.960 0.063 0.000 0.245 191 G HA3 0.225 4.223 3.960 0.063 0.000 0.245 191 G C -0.210 174.335 174.900 -0.592 0.000 1.294 191 G CA -0.043 44.541 45.100 -0.861 0.000 0.896 191 G HN 0.569 nan 8.290 nan 0.000 0.522 192 E N 0.941 120.814 120.200 -0.545 0.000 2.602 192 E HA 0.181 4.569 4.350 0.063 0.000 0.255 192 E C 1.737 178.320 176.600 -0.028 0.000 1.268 192 E CA -0.775 55.512 56.400 -0.189 0.000 1.007 192 E CB 1.413 31.018 29.700 -0.158 0.000 1.208 192 E HN 0.121 nan 8.360 nan 0.000 0.584 193 V N 0.601 120.600 119.914 0.142 0.000 2.358 193 V HA -0.132 4.026 4.120 0.063 0.000 0.246 193 V C 1.560 177.780 176.094 0.209 0.000 1.047 193 V CA 1.268 63.695 62.300 0.213 0.000 1.035 193 V CB -0.225 31.698 31.823 0.167 0.000 0.658 193 V HN 0.537 nan 8.190 nan 0.000 0.452 194 M N 3.184 122.856 119.600 0.120 0.000 2.146 194 M HA 0.288 4.806 4.480 0.063 0.000 0.352 194 M C -2.465 173.804 176.300 -0.051 0.000 1.343 194 M CA -1.847 53.533 55.300 0.133 0.000 1.115 194 M CB 1.403 34.076 32.600 0.121 0.000 1.657 194 M HN -0.011 nan 8.290 nan 0.000 0.471 195 P HA 0.080 nan 4.420 nan 0.000 0.263 195 P C 0.472 177.828 177.300 0.093 0.000 1.195 195 P CA 1.057 63.976 63.100 -0.302 0.000 0.762 195 P CB 0.477 31.694 31.700 -0.806 0.000 0.799 196 G N 1.662 110.520 108.800 0.096 0.000 2.175 196 G HA2 -0.231 3.767 3.960 0.063 0.000 0.244 196 G HA3 -0.231 3.767 3.960 0.063 0.000 0.244 196 G C 0.001 174.853 174.900 -0.080 0.000 0.982 196 G CA -0.070 45.076 45.100 0.076 0.000 0.641 196 G HN 0.687 nan 8.290 nan 0.000 0.527 197 Q N -0.808 118.827 119.800 -0.275 0.000 2.274 197 Q HA 0.656 5.034 4.340 0.063 0.000 0.260 197 Q C -0.827 174.822 176.000 -0.584 0.000 0.974 197 Q CA -0.997 54.608 55.803 -0.330 0.000 0.876 197 Q CB 1.213 29.806 28.738 -0.242 0.000 1.297 197 Q HN 0.334 nan 8.270 nan 0.000 0.446 198 W N 0.937 121.886 121.300 -0.585 0.000 3.038 198 W HA 0.480 5.174 4.660 0.057 0.000 0.347 198 W C -0.872 175.295 176.519 -0.587 0.000 1.219 198 W CA -0.533 56.469 57.345 -0.572 0.000 1.142 198 W CB 1.751 30.860 29.460 -0.585 0.000 1.484 198 W HN 0.571 nan 8.180 nan 0.000 0.586 199 E N 1.063 121.313 120.200 0.083 0.000 2.356 199 E HA 0.594 4.982 4.350 0.063 0.000 0.275 199 E C -1.728 175.033 176.600 0.268 0.000 0.904 199 E CA -0.788 55.662 56.400 0.082 0.000 0.757 199 E CB 2.017 31.712 29.700 -0.009 0.000 1.232 199 E HN 0.277 nan 8.360 nan 0.000 0.442 200 F N 0.341 120.380 119.950 0.149 0.000 2.599 200 F HA 0.603 5.164 4.527 0.056 0.000 0.311 200 F C -1.424 174.374 175.800 -0.004 0.000 1.076 200 F CA -0.906 57.117 58.000 0.039 0.000 0.937 200 F CB 1.388 40.430 39.000 0.070 0.000 1.282 200 F HN 0.206 nan 8.300 nan 0.000 0.460 201 Q N 1.955 121.816 119.800 0.102 0.000 2.322 201 Q HA 0.601 4.979 4.340 0.063 0.000 0.265 201 Q C -1.121 174.943 176.000 0.107 0.000 0.985 201 Q CA -0.920 54.890 55.803 0.011 0.000 0.849 201 Q CB 2.443 31.171 28.738 -0.018 0.000 1.274 201 Q HN 0.675 nan 8.270 nan 0.000 0.449 202 V N 3.171 123.133 119.914 0.080 0.000 2.356 202 V HA 0.369 4.527 4.120 0.063 0.000 0.258 202 V C 0.850 176.937 176.094 -0.011 0.000 1.065 202 V CA -0.207 62.133 62.300 0.068 0.000 0.935 202 V CB 0.286 32.152 31.823 0.072 0.000 1.061 202 V HN 0.891 nan 8.190 nan 0.000 0.484 203 G N 7.185 115.969 108.800 -0.026 0.000 2.750 203 G HA2 0.167 4.165 3.960 0.063 0.000 0.250 203 G HA3 0.167 4.165 3.960 0.063 0.000 0.250 203 G C -2.217 172.595 174.900 -0.146 0.000 1.230 203 G CA -0.824 44.228 45.100 -0.079 0.000 0.883 203 G HN 0.582 nan 8.290 nan 0.000 0.573 204 P HA 0.068 nan 4.420 nan 0.000 0.257 204 P C -0.519 176.503 177.300 -0.463 0.000 1.189 204 P CA 0.530 63.392 63.100 -0.396 0.000 0.780 204 P CB 0.573 31.889 31.700 -0.640 0.000 0.772 205 S N 2.012 117.549 115.700 -0.271 0.000 2.542 205 S HA 0.426 4.934 4.470 0.063 0.000 0.293 205 S C -0.387 174.175 174.600 -0.063 0.000 1.089 205 S CA -0.791 57.298 58.200 -0.185 0.000 0.961 205 S CB 1.939 65.099 63.200 -0.067 0.000 1.062 205 S HN 0.399 nan 8.310 nan 0.000 0.483 206 V N 2.525 122.412 119.914 -0.045 0.000 2.383 206 V HA 0.805 4.963 4.120 0.063 0.000 0.275 206 V C 0.776 176.853 176.094 -0.028 0.000 1.036 206 V CA 0.887 63.237 62.300 0.084 0.000 0.889 206 V CB -0.093 31.820 31.823 0.149 0.000 0.985 206 V HN 1.304 nan 8.190 nan 0.000 0.459 207 G N 5.603 114.343 108.800 -0.101 0.000 2.611 207 G HA2 -0.376 3.622 3.960 0.063 0.000 0.301 207 G HA3 -0.376 3.622 3.960 0.063 0.000 0.301 207 G C 0.597 174.908 174.900 -0.982 0.000 1.233 207 G CA 0.915 45.423 45.100 -0.988 0.000 0.993 207 G HN 1.354 nan 8.290 nan 0.000 0.553 208 I N 2.038 122.168 120.570 -0.733 0.000 2.194 208 I HA -0.179 4.029 4.170 0.063 0.000 0.246 208 I C 3.204 179.323 176.117 0.005 0.000 1.093 208 I CA 3.019 64.225 61.300 -0.157 0.000 1.355 208 I CB -0.611 37.439 38.000 0.084 0.000 1.046 208 I HN 0.977 nan 8.210 nan 0.000 0.413 209 S N -1.415 114.277 115.700 -0.013 0.000 2.465 209 S HA -0.214 4.294 4.470 0.063 0.000 0.241 209 S C 2.170 176.807 174.600 0.062 0.000 1.000 209 S CA 1.492 59.732 58.200 0.067 0.000 0.964 209 S CB -0.965 62.261 63.200 0.043 0.000 0.763 209 S HN 0.544 nan 8.310 nan 0.000 0.512 210 S N 1.794 117.487 115.700 -0.012 0.000 2.343 210 S HA 0.025 4.533 4.470 0.063 0.000 0.219 210 S C 2.158 176.721 174.600 -0.062 0.000 1.033 210 S CA 1.489 59.667 58.200 -0.037 0.000 1.014 210 S CB -1.425 61.734 63.200 -0.069 0.000 0.915 210 S HN 0.749 nan 8.310 nan 0.000 0.435 211 G N 1.089 109.856 108.800 -0.055 0.000 2.505 211 G HA2 -0.275 3.723 3.960 0.063 0.000 0.220 211 G HA3 -0.275 3.723 3.960 0.063 0.000 0.220 211 G C 1.149 176.001 174.900 -0.079 0.000 1.145 211 G CA 1.437 46.420 45.100 -0.194 0.000 0.761 211 G HN 0.532 nan 8.290 nan 0.000 0.571 212 D N 0.057 120.621 120.400 0.273 0.000 2.097 212 D HA -0.069 4.609 4.640 0.063 0.000 0.195 212 D C 2.651 179.081 176.300 0.216 0.000 0.989 212 D CA 1.030 55.245 54.000 0.358 0.000 0.827 212 D CB -0.295 40.737 40.800 0.387 0.000 0.966 212 D HN 0.399 nan 8.370 nan 0.000 0.456 213 Q N -0.152 119.729 119.800 0.135 0.000 2.079 213 Q HA -0.073 4.305 4.340 0.063 0.000 0.200 213 Q C 2.311 178.274 176.000 -0.062 0.000 0.974 213 Q CA 0.695 56.507 55.803 0.016 0.000 0.840 213 Q CB 0.078 28.849 28.738 0.054 0.000 0.898 213 Q HN 0.108 nan 8.270 nan 0.000 0.430 214 V N -0.490 119.368 119.914 -0.094 0.000 2.287 214 V HA -0.276 3.882 4.120 0.063 0.000 0.248 214 V C 1.609 177.571 176.094 -0.220 0.000 1.053 214 V CA 1.869 64.064 62.300 -0.175 0.000 1.027 214 V CB -0.613 31.006 31.823 -0.340 0.000 0.646 214 V HN 0.504 nan 8.190 nan 0.000 0.447 215 W N -0.347 120.848 121.300 -0.175 0.000 2.335 215 W HA -0.178 4.522 4.660 0.066 0.000 0.311 215 W C 2.416 178.893 176.519 -0.070 0.000 1.213 215 W CA 1.437 58.696 57.345 -0.144 0.000 1.274 215 W CB -0.731 28.643 29.460 -0.143 0.000 1.148 215 W HN 0.012 nan 8.180 nan 0.000 0.498 216 V N 0.471 120.453 119.914 0.114 0.000 2.594 216 V HA -0.273 3.885 4.120 0.063 0.000 0.253 216 V C 2.210 178.291 176.094 -0.022 0.000 1.069 216 V CA 1.723 64.001 62.300 -0.037 0.000 1.082 216 V CB -1.519 30.047 31.823 -0.429 0.000 0.680 216 V HN 0.266 nan 8.190 nan 0.000 0.469 217 A N 0.171 122.958 122.820 -0.055 0.000 1.898 217 A HA -0.174 4.184 4.320 0.063 0.000 0.216 217 A C 2.404 180.047 177.584 0.100 0.000 1.181 217 A CA 1.502 53.510 52.037 -0.049 0.000 0.620 217 A CB -0.437 18.529 19.000 -0.057 0.000 0.819 217 A HN 0.472 nan 8.150 nan 0.000 0.442 218 R N -2.146 118.426 120.500 0.120 0.000 2.096 218 R HA -0.151 4.227 4.340 0.063 0.000 0.235 218 R C 2.108 178.509 176.300 0.168 0.000 1.127 218 R CA 1.631 57.805 56.100 0.123 0.000 0.968 218 R CB -0.503 29.765 30.300 -0.054 0.000 0.861 218 R HN 0.717 nan 8.270 nan 0.000 0.440 219 Y N 1.464 121.817 120.300 0.088 0.000 2.114 219 Y HA -0.206 4.381 4.550 0.062 0.000 0.284 219 Y C 1.985 177.943 175.900 0.096 0.000 1.143 219 Y CA 1.597 59.743 58.100 0.078 0.000 1.135 219 Y CB -0.181 38.319 38.460 0.065 0.000 0.980 219 Y HN -0.078 nan 8.280 nan 0.000 0.499 220 I N -0.467 120.243 120.570 0.234 0.000 2.286 220 I HA -0.281 3.927 4.170 0.063 0.000 0.248 220 I C 2.315 178.556 176.117 0.206 0.000 1.115 220 I CA 1.198 62.663 61.300 0.275 0.000 1.392 220 I CB -0.479 37.615 38.000 0.158 0.000 1.065 220 I HN 0.333 nan 8.210 nan 0.000 0.418 221 L N 1.110 122.388 121.223 0.091 0.000 1.989 221 L HA -0.251 4.127 4.340 0.063 0.000 0.211 221 L C 2.491 179.260 176.870 -0.169 0.000 1.071 221 L CA 2.038 56.761 54.840 -0.196 0.000 0.749 221 L CB -0.555 41.195 42.059 -0.514 0.000 0.890 221 L HN 0.186 nan 8.230 nan 0.000 0.431 222 E N -1.123 118.987 120.200 -0.151 0.000 2.110 222 E HA -0.215 4.173 4.350 0.063 0.000 0.193 222 E C 2.244 178.692 176.600 -0.254 0.000 0.988 222 E CA 0.724 57.013 56.400 -0.186 0.000 0.804 222 E CB -0.001 29.619 29.700 -0.133 0.000 0.745 222 E HN 0.317 nan 8.360 nan 0.000 0.458 223 R N 0.181 120.467 120.500 -0.356 0.000 2.120 223 R HA -0.103 4.275 4.340 0.063 0.000 0.234 223 R C 2.300 178.400 176.300 -0.332 0.000 1.123 223 R CA 0.898 56.705 56.100 -0.488 0.000 0.975 223 R CB -0.369 29.432 30.300 -0.830 0.000 0.866 223 R HN 0.386 nan 8.270 nan 0.000 0.446 224 I N 0.436 120.932 120.570 -0.123 0.000 2.233 224 I HA -0.232 3.976 4.170 0.063 0.000 0.243 224 I C 2.562 178.625 176.117 -0.089 0.000 1.093 224 I CA 1.633 62.918 61.300 -0.025 0.000 1.380 224 I CB -0.570 37.475 38.000 0.075 0.000 1.067 224 I HN 0.250 nan 8.210 nan 0.000 0.413 225 T N -1.525 112.956 114.554 -0.123 0.000 2.720 225 T HA -0.289 4.099 4.350 0.063 0.000 0.268 225 T C 1.741 176.368 174.700 -0.122 0.000 1.037 225 T CA 1.638 63.666 62.100 -0.120 0.000 1.144 225 T CB -0.579 68.206 68.868 -0.138 0.000 0.864 225 T HN 0.388 nan 8.240 nan 0.000 0.444 226 E N 0.772 120.880 120.200 -0.154 0.000 2.136 226 E HA -0.181 4.207 4.350 0.063 0.000 0.202 226 E C 2.186 178.710 176.600 -0.126 0.000 1.019 226 E CA 1.831 58.140 56.400 -0.152 0.000 0.819 226 E CB -0.345 29.233 29.700 -0.202 0.000 0.739 226 E HN 0.701 nan 8.360 nan 0.000 0.458 227 I N 0.306 120.800 120.570 -0.127 0.000 2.315 227 I HA -0.212 3.996 4.170 0.063 0.000 0.248 227 I C 2.413 178.492 176.117 -0.064 0.000 1.117 227 I CA 0.955 62.200 61.300 -0.091 0.000 1.404 227 I CB -0.318 37.640 38.000 -0.071 0.000 1.071 227 I HN 0.120 nan 8.210 nan 0.000 0.419 228 A N 0.492 123.274 122.820 -0.063 0.000 2.208 228 A HA 0.245 4.603 4.320 0.063 0.000 0.209 228 A C 1.752 179.306 177.584 -0.050 0.000 1.161 228 A CA 0.778 52.785 52.037 -0.049 0.000 0.782 228 A CB -0.652 18.320 19.000 -0.047 0.000 0.816 228 A HN 0.563 nan 8.150 nan 0.000 0.477 229 G N -1.043 107.719 108.800 -0.062 0.000 2.298 229 G HA2 -0.091 3.907 3.960 0.063 0.000 0.287 229 G HA3 -0.091 3.907 3.960 0.063 0.000 0.287 229 G C -0.166 174.698 174.900 -0.061 0.000 1.075 229 G CA 0.362 45.426 45.100 -0.060 0.000 0.960 229 G HN 0.924 nan 8.290 nan 0.000 0.502 230 V N -0.699 119.172 119.914 -0.072 0.000 2.962 230 V HA 0.706 4.864 4.120 0.063 0.000 0.313 230 V C 0.325 176.362 176.094 -0.095 0.000 1.099 230 V CA -0.857 61.398 62.300 -0.075 0.000 0.971 230 V CB 2.416 34.200 31.823 -0.064 0.000 1.028 230 V HN 0.373 nan 8.190 nan 0.000 0.430 231 V N 3.788 123.640 119.914 -0.104 0.000 2.547 231 V HA 0.562 4.720 4.120 0.063 0.000 0.299 231 V C -0.281 175.721 176.094 -0.153 0.000 1.040 231 V CA -0.626 61.600 62.300 -0.123 0.000 0.913 231 V CB 1.842 33.597 31.823 -0.113 0.000 0.992 231 V HN 0.666 nan 8.190 nan 0.000 0.449 232 V N 1.751 121.544 119.914 -0.202 0.000 2.532 232 V HA 0.791 4.949 4.120 0.063 0.000 0.295 232 V C 0.138 176.014 176.094 -0.363 0.000 1.041 232 V CA -0.440 61.679 62.300 -0.302 0.000 0.926 232 V CB 1.314 32.853 31.823 -0.474 0.000 0.992 232 V HN 0.971 nan 8.190 nan 0.000 0.457 233 T N 0.017 114.344 114.554 -0.379 0.000 2.887 233 T HA 0.678 5.066 4.350 0.063 0.000 0.288 233 T C -0.304 174.129 174.700 -0.445 0.000 1.021 233 T CA -0.331 61.566 62.100 -0.338 0.000 1.000 233 T CB 1.645 70.409 68.868 -0.173 0.000 1.034 233 T HN 0.368 nan 8.240 nan 0.000 0.467 234 F N 0.063 120.003 119.950 -0.016 0.000 2.639 234 F HA 0.242 4.806 4.527 0.062 0.000 0.300 234 F C 1.310 177.092 175.800 -0.030 0.000 1.109 234 F CA -0.841 57.145 58.000 -0.022 0.000 1.335 234 F CB 0.373 39.346 39.000 -0.046 0.000 1.014 234 F HN 0.603 nan 8.300 nan 0.000 0.537 235 D N 3.643 124.080 120.400 0.062 0.000 2.450 235 D HA -0.011 4.667 4.640 0.063 0.000 0.247 235 D C -1.443 174.870 176.300 0.021 0.000 1.162 235 D CA -1.236 52.786 54.000 0.036 0.000 0.879 235 D CB 1.522 42.320 40.800 -0.003 0.000 1.163 235 D HN 0.048 nan 8.370 nan 0.000 0.472 236 P HA -0.118 nan 4.420 nan 0.000 0.219 236 P C 0.101 177.412 177.300 0.019 0.000 1.146 236 P CA 1.113 64.230 63.100 0.029 0.000 0.808 236 P CB 0.328 32.054 31.700 0.043 0.000 0.779 237 K N -0.474 119.933 120.400 0.012 0.000 2.803 237 K HA 0.297 4.655 4.320 0.063 0.000 0.229 237 K C -2.424 174.169 176.600 -0.011 0.000 1.084 237 K CA -1.442 54.850 56.287 0.008 0.000 1.063 237 K CB 1.167 33.690 32.500 0.037 0.000 1.254 237 K HN -0.232 nan 8.250 nan 0.000 0.551 238 P HA 0.067 nan 4.420 nan 0.000 0.222 238 P C -0.161 177.069 177.300 -0.117 0.000 1.157 238 P CA 0.331 63.367 63.100 -0.107 0.000 0.816 238 P CB 0.369 31.954 31.700 -0.192 0.000 0.813 239 I N 0.932 121.430 120.570 -0.120 0.000 2.406 239 I HA 0.370 4.578 4.170 0.063 0.000 0.290 239 I C -2.478 173.723 176.117 0.140 0.000 0.999 239 I CA -3.710 57.560 61.300 -0.051 0.000 1.124 239 I CB 0.965 38.819 38.000 -0.243 0.000 1.289 239 I HN -0.200 nan 8.210 nan 0.000 0.441 240 P HA 0.504 nan 4.420 nan 0.000 0.274 240 P C 0.445 177.922 177.300 0.294 0.000 1.246 240 P CA 0.326 63.551 63.100 0.208 0.000 0.795 240 P CB 0.831 32.640 31.700 0.181 0.000 1.006 241 G N 0.833 109.751 108.800 0.198 0.000 2.475 241 G HA2 -0.191 3.807 3.960 0.063 0.000 0.223 241 G HA3 -0.191 3.807 3.960 0.063 0.000 0.223 241 G C -0.613 174.320 174.900 0.056 0.000 1.201 241 G CA -0.003 45.179 45.100 0.138 0.000 0.962 241 G HN 0.569 nan 8.290 nan 0.000 0.586 242 D N 1.272 121.557 120.400 -0.192 0.000 2.896 242 D HA 0.504 5.182 4.640 0.063 0.000 0.240 242 D C -0.794 175.010 176.300 -0.826 0.000 1.193 242 D CA -0.033 53.757 54.000 -0.351 0.000 0.983 242 D CB -0.504 40.050 40.800 -0.411 0.000 1.074 242 D HN 0.429 nan 8.370 nan 0.000 0.496 243 W N 0.505 121.684 121.300 -0.201 0.000 3.274 243 W HA 0.330 5.027 4.660 0.062 0.000 0.327 243 W C 0.012 176.273 176.519 -0.431 0.000 1.172 243 W CA -1.235 55.993 57.345 -0.194 0.000 1.217 243 W CB 0.625 30.093 29.460 0.015 0.000 1.376 243 W HN -0.212 nan 8.180 nan 0.000 0.507 244 N N 0.999 119.672 118.700 -0.044 0.000 2.407 244 N HA 0.269 5.047 4.740 0.063 0.000 0.250 244 N C 0.535 176.023 175.510 -0.037 0.000 1.236 244 N CA 0.759 53.757 53.050 -0.086 0.000 0.879 244 N CB 0.581 39.094 38.487 0.044 0.000 1.088 244 N HN 0.634 nan 8.380 nan 0.000 0.450 245 G N -0.441 108.346 108.800 -0.022 0.000 2.525 245 G HA2 0.623 4.621 3.960 0.063 0.000 0.287 245 G HA3 0.623 4.621 3.960 0.063 0.000 0.287 245 G C -1.091 173.808 174.900 -0.001 0.000 1.350 245 G CA -0.311 44.791 45.100 0.002 0.000 1.039 245 G HN 0.657 nan 8.290 nan 0.000 0.513 246 A N -1.141 121.675 122.820 -0.008 0.000 2.356 246 A HA 0.828 5.186 4.320 0.063 0.000 0.310 246 A C 0.138 177.702 177.584 -0.032 0.000 1.075 246 A CA 0.077 52.094 52.037 -0.033 0.000 0.746 246 A CB 1.564 20.543 19.000 -0.036 0.000 1.221 246 A HN 1.450 nan 8.150 nan 0.000 0.443 247 G N -0.193 108.547 108.800 -0.100 0.000 2.568 247 G HA2 0.665 4.663 3.960 0.063 0.000 0.313 247 G HA3 0.665 4.663 3.960 0.063 0.000 0.313 247 G C -0.234 174.515 174.900 -0.251 0.000 1.227 247 G CA -0.033 44.992 45.100 -0.124 0.000 0.979 247 G HN 1.631 nan 8.290 nan 0.000 0.486 248 A N 0.549 123.248 122.820 -0.201 0.000 3.150 248 A HA 0.500 4.858 4.320 0.063 0.000 0.328 248 A C 0.126 177.616 177.584 -0.157 0.000 1.104 248 A CA -0.583 51.306 52.037 -0.247 0.000 0.937 248 A CB -0.905 17.935 19.000 -0.267 0.000 1.073 248 A HN 0.761 nan 8.150 nan 0.000 0.497 249 H N 0.700 119.710 119.070 -0.100 0.000 3.140 249 H HA 0.076 4.668 4.556 0.060 0.000 0.316 249 H C 0.066 175.343 175.328 -0.084 0.000 0.986 249 H CA 0.641 56.653 56.048 -0.061 0.000 1.397 249 H CB 0.461 30.219 29.762 -0.007 0.000 1.377 249 H HN 0.348 nan 8.280 nan 0.000 0.585 250 T N 5.124 119.711 114.554 0.054 0.000 2.756 250 T HA 0.138 4.526 4.350 0.063 0.000 0.290 250 T C 0.240 174.970 174.700 0.051 0.000 0.985 250 T CA -0.954 61.161 62.100 0.025 0.000 0.955 250 T CB 0.274 69.133 68.868 -0.015 0.000 0.930 250 T HN 0.566 nan 8.240 nan 0.000 0.451 251 N N 2.731 121.448 118.700 0.028 0.000 2.509 251 N HA 0.400 5.178 4.740 0.063 0.000 0.287 251 N C -1.165 174.344 175.510 -0.001 0.000 1.121 251 N CA -0.407 52.623 53.050 -0.034 0.000 0.977 251 N CB 1.858 40.232 38.487 -0.190 0.000 1.167 251 N HN 0.645 nan 8.380 nan 0.000 0.476 252 Y N 0.127 120.243 120.300 -0.307 0.000 2.513 252 Y HA 0.324 4.912 4.550 0.064 0.000 0.340 252 Y C -1.109 174.654 175.900 -0.230 0.000 1.055 252 Y CA -0.603 57.273 58.100 -0.374 0.000 1.020 252 Y CB 1.523 39.665 38.460 -0.530 0.000 1.301 252 Y HN 0.643 nan 8.280 nan 0.000 0.453 253 S N 2.735 118.022 115.700 -0.688 0.000 2.550 253 S HA 0.753 5.261 4.470 0.063 0.000 0.270 253 S C -1.148 173.018 174.600 -0.723 0.000 1.145 253 S CA -0.343 57.518 58.200 -0.565 0.000 0.852 253 S CB 1.636 64.755 63.200 -0.136 0.000 1.119 253 S HN 0.900 nan 8.310 nan 0.000 0.465 254 T N -0.463 113.777 114.554 -0.524 0.000 2.942 254 T HA 0.584 4.972 4.350 0.063 0.000 0.289 254 T C 0.899 175.399 174.700 -0.333 0.000 1.044 254 T CA -0.474 61.398 62.100 -0.379 0.000 1.023 254 T CB 1.435 70.176 68.868 -0.211 0.000 1.123 254 T HN 0.647 nan 8.240 nan 0.000 0.512 255 E N 1.483 121.505 120.200 -0.296 0.000 2.095 255 E HA -0.243 4.145 4.350 0.063 0.000 0.212 255 E C 2.212 178.704 176.600 -0.181 0.000 1.044 255 E CA 2.696 58.941 56.400 -0.257 0.000 0.857 255 E CB -0.847 28.757 29.700 -0.160 0.000 0.764 255 E HN 0.788 nan 8.360 nan 0.000 0.462 256 S N -0.778 114.850 115.700 -0.119 0.000 2.442 256 S HA -0.135 4.373 4.470 0.063 0.000 0.236 256 S C 2.067 176.626 174.600 -0.067 0.000 1.007 256 S CA 1.367 59.523 58.200 -0.074 0.000 0.965 256 S CB -0.264 62.911 63.200 -0.041 0.000 0.773 256 S HN 0.249 nan 8.310 nan 0.000 0.504 257 M N 1.316 120.860 119.600 -0.093 0.000 2.388 257 M HA 0.071 4.589 4.480 0.063 0.000 0.265 257 M C 2.190 178.456 176.300 -0.058 0.000 1.088 257 M CA 0.904 56.172 55.300 -0.053 0.000 1.134 257 M CB -0.088 32.481 32.600 -0.052 0.000 1.384 257 M HN 0.437 nan 8.290 nan 0.000 0.447 258 R N -0.376 120.052 120.500 -0.121 0.000 2.312 258 R HA 0.233 4.611 4.340 0.063 0.000 0.205 258 R C 0.779 177.028 176.300 -0.085 0.000 0.904 258 R CA -0.004 56.030 56.100 -0.110 0.000 1.052 258 R CB 0.150 30.335 30.300 -0.193 0.000 1.014 258 R HN 0.121 nan 8.270 nan 0.000 0.503 259 K N 1.522 121.874 120.400 -0.081 0.000 2.179 259 K HA 0.080 4.438 4.320 0.063 0.000 0.238 259 K C -0.364 176.221 176.600 -0.025 0.000 1.033 259 K CA -0.622 55.634 56.287 -0.053 0.000 0.926 259 K CB 0.747 33.213 32.500 -0.057 0.000 1.151 259 K HN -0.212 nan 8.250 nan 0.000 0.492 260 E N -0.079 120.112 120.200 -0.015 0.000 2.452 260 E HA 0.062 4.450 4.350 0.063 0.000 0.261 260 E C -0.088 176.518 176.600 0.009 0.000 0.987 260 E CA 1.541 57.940 56.400 -0.001 0.000 0.926 260 E CB 0.296 29.997 29.700 0.000 0.000 0.934 260 E HN 0.674 nan 8.360 nan 0.000 0.452 261 G N 3.202 112.018 108.800 0.026 0.000 2.366 261 G HA2 -0.260 3.738 3.960 0.063 0.000 0.299 261 G HA3 -0.260 3.738 3.960 0.063 0.000 0.299 261 G C 0.838 175.764 174.900 0.044 0.000 1.020 261 G CA 0.505 45.632 45.100 0.044 0.000 1.026 261 G HN 0.738 nan 8.290 nan 0.000 0.512 262 G N -0.824 108.006 108.800 0.050 0.000 2.511 262 G HA2 -0.021 3.977 3.960 0.063 0.000 0.217 262 G HA3 -0.021 3.977 3.960 0.063 0.000 0.217 262 G C 1.292 176.260 174.900 0.114 0.000 1.133 262 G CA 1.154 46.283 45.100 0.049 0.000 0.792 262 G HN 0.564 nan 8.290 nan 0.000 0.539 263 Y N 1.715 122.001 120.300 -0.023 0.000 2.384 263 Y HA -0.045 4.547 4.550 0.069 0.000 0.289 263 Y C 2.374 178.251 175.900 -0.038 0.000 1.152 263 Y CA 0.861 58.945 58.100 -0.026 0.000 1.258 263 Y CB 0.137 38.591 38.460 -0.011 0.000 0.979 263 Y HN 0.192 nan 8.280 nan 0.000 0.549 264 E N -0.848 119.340 120.200 -0.020 0.000 2.122 264 E HA -0.067 4.321 4.350 0.063 0.000 0.190 264 E C 2.409 178.954 176.600 -0.092 0.000 0.977 264 E CA 1.204 57.536 56.400 -0.112 0.000 0.820 264 E CB -0.425 29.238 29.700 -0.062 0.000 0.770 264 E HN 0.374 nan 8.360 nan 0.000 0.462 265 V N 1.367 121.261 119.914 -0.033 0.000 2.548 265 V HA -0.170 3.988 4.120 0.063 0.000 0.249 265 V C 2.403 178.480 176.094 -0.028 0.000 1.055 265 V CA 1.014 63.302 62.300 -0.020 0.000 1.065 265 V CB -0.519 31.308 31.823 0.006 0.000 0.681 265 V HN 0.139 nan 8.190 nan 0.000 0.462 266 I N 0.082 120.641 120.570 -0.019 0.000 2.113 266 I HA -0.259 3.949 4.170 0.063 0.000 0.238 266 I C 2.681 178.611 176.117 -0.311 0.000 1.070 266 I CA 1.816 63.072 61.300 -0.072 0.000 1.332 266 I CB -0.407 37.654 38.000 0.102 0.000 1.044 266 I HN 0.238 nan 8.210 nan 0.000 0.402 267 K N 0.818 121.009 120.400 -0.349 0.000 2.063 267 K HA -0.201 4.157 4.320 0.063 0.000 0.208 267 K C 2.232 178.649 176.600 -0.306 0.000 1.048 267 K CA 1.626 57.645 56.287 -0.448 0.000 0.928 267 K CB -0.336 31.939 32.500 -0.375 0.000 0.713 267 K HN 0.345 nan 8.250 nan 0.000 0.442 268 A N 1.526 124.232 122.820 -0.191 0.000 1.908 268 A HA -0.173 4.185 4.320 0.063 0.000 0.218 268 A C 2.370 179.898 177.584 -0.094 0.000 1.181 268 A CA 2.004 53.974 52.037 -0.112 0.000 0.627 268 A CB -0.702 18.259 19.000 -0.064 0.000 0.818 268 A HN 0.364 nan 8.150 nan 0.000 0.445 269 A N -0.011 122.744 122.820 -0.108 0.000 1.855 269 A HA -0.060 4.298 4.320 0.063 0.000 0.215 269 A C 2.109 179.594 177.584 -0.164 0.000 1.191 269 A CA 1.453 53.460 52.037 -0.049 0.000 0.613 269 A CB -0.680 18.353 19.000 0.056 0.000 0.829 269 A HN 0.479 nan 8.150 nan 0.000 0.442 270 I N -0.503 119.816 120.570 -0.419 0.000 2.194 270 I HA -0.301 3.907 4.170 0.063 0.000 0.246 270 I C 2.567 178.537 176.117 -0.244 0.000 1.093 270 I CA 1.830 62.878 61.300 -0.420 0.000 1.355 270 I CB -0.345 37.190 38.000 -0.776 0.000 1.046 270 I HN 0.336 nan 8.210 nan 0.000 0.413 271 E N 1.509 121.580 120.200 -0.215 0.000 2.058 271 E HA -0.230 4.158 4.350 0.063 0.000 0.194 271 E C 2.076 178.616 176.600 -0.100 0.000 0.997 271 E CA 1.647 57.969 56.400 -0.130 0.000 0.801 271 E CB -0.078 29.575 29.700 -0.078 0.000 0.746 271 E HN 0.342 nan 8.360 nan 0.000 0.450 272 K N -0.188 120.202 120.400 -0.016 0.000 2.097 272 K HA -0.100 4.258 4.320 0.063 0.000 0.206 272 K C 2.340 178.912 176.600 -0.047 0.000 1.049 272 K CA 1.163 57.530 56.287 0.133 0.000 0.933 272 K CB -0.250 32.404 32.500 0.257 0.000 0.717 272 K HN 0.186 nan 8.250 nan 0.000 0.442 273 L N 1.289 122.441 121.223 -0.119 0.000 2.083 273 L HA -0.190 4.188 4.340 0.063 0.000 0.209 273 L C 2.644 179.263 176.870 -0.418 0.000 1.083 273 L CA 1.226 55.960 54.840 -0.177 0.000 0.752 273 L CB -0.336 41.774 42.059 0.085 0.000 0.899 273 L HN 0.195 nan 8.230 nan 0.000 0.433 274 K N 0.591 120.521 120.400 -0.784 0.000 2.103 274 K HA -0.194 4.164 4.320 0.063 0.000 0.207 274 K C 2.046 178.349 176.600 -0.495 0.000 1.048 274 K CA 1.314 56.868 56.287 -1.222 0.000 0.930 274 K CB -0.063 31.811 32.500 -1.044 0.000 0.716 274 K HN 0.278 nan 8.250 nan 0.000 0.444 275 L N 0.015 121.069 121.223 -0.281 0.000 2.217 275 L HA -0.088 4.290 4.340 0.063 0.000 0.211 275 L C 1.857 178.612 176.870 -0.191 0.000 1.107 275 L CA 0.948 55.712 54.840 -0.127 0.000 0.783 275 L CB -0.149 41.963 42.059 0.089 0.000 0.919 275 L HN 0.097 nan 8.230 nan 0.000 0.442 276 R N -1.616 118.676 120.500 -0.347 0.000 2.509 276 R HA 0.058 4.436 4.340 0.063 0.000 0.300 276 R C 1.614 177.697 176.300 -0.362 0.000 0.985 276 R CA -0.159 55.668 56.100 -0.455 0.000 1.092 276 R CB -0.062 29.758 30.300 -0.800 0.000 1.237 276 R HN 0.323 nan 8.270 nan 0.000 0.546 277 H N 2.116 121.020 119.070 -0.276 0.000 2.289 277 H HA -0.202 4.392 4.556 0.063 0.000 0.294 277 H C 1.571 176.854 175.328 -0.075 0.000 1.095 277 H CA 2.010 58.007 56.048 -0.084 0.000 1.256 277 H CB 0.476 30.291 29.762 0.087 0.000 1.359 277 H HN -0.060 nan 8.280 nan 0.000 0.487 278 K N 0.628 121.054 120.400 0.043 0.000 2.034 278 K HA -0.176 4.182 4.320 0.063 0.000 0.214 278 K C 2.244 178.788 176.600 -0.093 0.000 1.051 278 K CA 2.333 58.622 56.287 0.002 0.000 0.931 278 K CB -0.168 32.344 32.500 0.020 0.000 0.715 278 K HN 0.620 nan 8.250 nan 0.000 0.446 279 E N -1.527 118.603 120.200 -0.117 0.000 2.442 279 E HA -0.124 4.264 4.350 0.063 0.000 0.195 279 E C 1.694 178.249 176.600 -0.075 0.000 1.030 279 E CA 0.855 57.199 56.400 -0.094 0.000 0.869 279 E CB -0.268 29.373 29.700 -0.098 0.000 0.857 279 E HN 0.576 nan 8.360 nan 0.000 0.505 280 H N 0.652 119.503 119.070 -0.364 0.000 2.343 280 H HA 0.071 4.664 4.556 0.063 0.000 0.303 280 H C 2.152 176.998 175.328 -0.803 0.000 1.068 280 H CA 0.552 56.225 56.048 -0.625 0.000 1.359 280 H CB 0.379 29.701 29.762 -0.734 0.000 1.402 280 H HN 0.042 nan 8.280 nan 0.000 0.515 281 I N 1.269 121.532 120.570 -0.510 0.000 2.236 281 I HA -0.275 3.933 4.170 0.063 0.000 0.249 281 I C 2.694 178.733 176.117 -0.130 0.000 1.102 281 I CA 1.153 62.257 61.300 -0.327 0.000 1.365 281 I CB -1.135 36.695 38.000 -0.283 0.000 1.051 281 I HN 0.240 nan 8.210 nan 0.000 0.420 282 A N 0.240 122.995 122.820 -0.109 0.000 2.076 282 A HA -0.019 4.339 4.320 0.063 0.000 0.220 282 A C 2.266 179.852 177.584 0.002 0.000 1.160 282 A CA 1.861 53.877 52.037 -0.035 0.000 0.653 282 A CB -0.408 18.574 19.000 -0.031 0.000 0.801 282 A HN 0.465 nan 8.150 nan 0.000 0.455 283 A N -2.814 120.007 122.820 0.001 0.000 2.382 283 A HA 0.347 4.705 4.320 0.063 0.000 0.228 283 A C 1.159 178.875 177.584 0.219 0.000 1.217 283 A CA -0.285 51.800 52.037 0.079 0.000 0.923 283 A CB -0.256 18.776 19.000 0.053 0.000 0.979 283 A HN 0.545 nan 8.150 nan 0.000 0.515 284 Y N 1.171 121.444 120.300 -0.046 0.000 2.506 284 Y HA 0.276 4.865 4.550 0.065 0.000 0.335 284 Y C 1.325 177.210 175.900 -0.025 0.000 1.218 284 Y CA 0.145 58.218 58.100 -0.045 0.000 1.260 284 Y CB -0.245 38.194 38.460 -0.035 0.000 1.085 284 Y HN 0.486 nan 8.280 nan 0.000 0.495 285 G N 1.866 110.739 108.800 0.122 0.000 2.788 285 G HA2 -0.191 3.807 3.960 0.063 0.000 0.686 285 G HA3 -0.191 3.807 3.960 0.063 0.000 0.686 285 G C -0.746 174.196 174.900 0.070 0.000 1.147 285 G CA -0.789 44.352 45.100 0.067 0.000 0.755 285 G HN 0.390 nan 8.290 nan 0.000 0.634 286 E N 0.991 121.227 120.200 0.059 0.000 2.343 286 E HA 0.586 4.974 4.350 0.063 0.000 0.269 286 E C 1.188 177.821 176.600 0.054 0.000 1.047 286 E CA -0.183 56.251 56.400 0.056 0.000 0.874 286 E CB 1.493 31.223 29.700 0.051 0.000 1.033 286 E HN 2.421 nan 8.360 nan 0.000 0.409 287 G N 2.823 111.655 108.800 0.052 0.000 2.195 287 G HA2 -0.380 3.618 3.960 0.063 0.000 0.246 287 G HA3 -0.380 3.618 3.960 0.063 0.000 0.246 287 G C 0.781 175.715 174.900 0.058 0.000 0.984 287 G CA 0.370 45.501 45.100 0.052 0.000 0.633 287 G HN 0.739 nan 8.290 nan 0.000 0.525 288 N N 0.522 119.261 118.700 0.065 0.000 2.272 288 N HA -0.095 4.683 4.740 0.063 0.000 0.185 288 N C 1.980 177.537 175.510 0.078 0.000 1.014 288 N CA 1.604 54.700 53.050 0.076 0.000 0.870 288 N CB -0.071 38.471 38.487 0.092 0.000 0.975 288 N HN 0.667 nan 8.380 nan 0.000 0.433 289 E N 0.434 120.676 120.200 0.070 0.000 2.160 289 E HA -0.183 4.205 4.350 0.063 0.000 0.195 289 E C 1.557 178.200 176.600 0.072 0.000 0.991 289 E CA 0.996 57.438 56.400 0.070 0.000 0.810 289 E CB -0.069 29.667 29.700 0.061 0.000 0.742 289 E HN 0.396 nan 8.360 nan 0.000 0.466 290 R N 0.173 120.714 120.500 0.069 0.000 2.236 290 R HA 0.115 4.493 4.340 0.063 0.000 0.208 290 R C 2.268 178.616 176.300 0.080 0.000 1.036 290 R CA 0.821 56.963 56.100 0.071 0.000 1.001 290 R CB -0.055 30.282 30.300 0.063 0.000 0.896 290 R HN 0.104 nan 8.270 nan 0.000 0.464 291 R N 0.961 121.510 120.500 0.081 0.000 2.074 291 R HA 0.107 4.485 4.340 0.063 0.000 0.218 291 R C 0.305 176.670 176.300 0.108 0.000 1.137 291 R CA 0.342 56.495 56.100 0.089 0.000 0.998 291 R CB 0.150 30.499 30.300 0.081 0.000 0.895 291 R HN 0.026 nan 8.270 nan 0.000 0.442 292 L N 2.851 124.137 121.223 0.105 0.000 2.385 292 L HA 0.155 4.533 4.340 0.063 0.000 0.285 292 L C 0.466 177.394 176.870 0.097 0.000 1.125 292 L CA -0.098 54.807 54.840 0.109 0.000 0.890 292 L CB 1.279 43.409 42.059 0.119 0.000 1.251 292 L HN 0.428 nan 8.230 nan 0.000 0.445 293 T N -3.115 111.496 114.554 0.094 0.000 3.004 293 T HA 0.278 4.666 4.350 0.063 0.000 0.266 293 T C 1.290 176.018 174.700 0.047 0.000 0.986 293 T CA 0.349 62.494 62.100 0.076 0.000 0.902 293 T CB 0.999 69.922 68.868 0.092 0.000 1.118 293 T HN 0.673 nan 8.240 nan 0.000 0.522 294 G N 1.736 110.563 108.800 0.045 0.000 2.268 294 G HA2 -0.248 3.750 3.960 0.063 0.000 0.240 294 G HA3 -0.248 3.750 3.960 0.063 0.000 0.240 294 G C 0.263 175.151 174.900 -0.019 0.000 1.010 294 G CA -0.013 45.094 45.100 0.012 0.000 0.618 294 G HN 0.708 nan 8.290 nan 0.000 0.516 295 R N -0.545 119.932 120.500 -0.039 0.000 2.553 295 R HA 0.600 4.978 4.340 0.063 0.000 0.263 295 R C 0.860 177.121 176.300 -0.066 0.000 1.066 295 R CA -0.361 55.643 56.100 -0.161 0.000 1.135 295 R CB 0.222 30.316 30.300 -0.344 0.000 1.148 295 R HN 0.404 nan 8.270 nan 0.000 0.558 296 H N 1.038 120.109 119.070 0.002 0.000 2.826 296 H HA -0.149 4.444 4.556 0.063 0.000 0.306 296 H C -0.732 174.613 175.328 0.029 0.000 1.235 296 H CA 1.014 57.071 56.048 0.015 0.000 1.150 296 H CB -1.644 28.139 29.762 0.035 0.000 1.409 296 H HN 0.853 nan 8.280 nan 0.000 0.420 297 E N -1.270 118.978 120.200 0.080 0.000 2.416 297 E HA -0.187 4.201 4.350 0.063 0.000 0.249 297 E C 0.191 176.841 176.600 0.083 0.000 1.124 297 E CA 1.027 57.464 56.400 0.062 0.000 0.732 297 E CB -1.175 28.564 29.700 0.065 0.000 1.286 297 E HN 0.775 nan 8.360 nan 0.000 0.394 298 T N -3.386 111.214 114.554 0.076 0.000 2.887 298 T HA 0.806 5.194 4.350 0.063 0.000 0.292 298 T C -0.221 174.505 174.700 0.044 0.000 1.087 298 T CA -0.526 61.621 62.100 0.078 0.000 1.009 298 T CB 2.282 71.218 68.868 0.112 0.000 1.203 298 T HN 0.375 nan 8.240 nan 0.000 0.518 299 A N 0.822 123.669 122.820 0.045 0.000 2.312 299 A HA 0.645 5.003 4.320 0.063 0.000 0.326 299 A C -0.109 177.511 177.584 0.059 0.000 1.172 299 A CA -0.663 51.391 52.037 0.028 0.000 0.821 299 A CB 0.490 19.489 19.000 -0.003 0.000 1.166 299 A HN 0.989 nan 8.150 nan 0.000 0.493 300 D N 1.193 121.620 120.400 0.045 0.000 2.571 300 D HA 0.030 4.708 4.640 0.063 0.000 0.231 300 D C 1.247 177.611 176.300 0.108 0.000 1.133 300 D CA 0.369 54.407 54.000 0.063 0.000 0.862 300 D CB 0.239 41.062 40.800 0.040 0.000 1.179 300 D HN 0.376 nan 8.370 nan 0.000 0.474 301 I N 2.037 122.683 120.570 0.127 0.000 2.335 301 I HA -0.258 3.950 4.170 0.063 0.000 0.251 301 I C 1.732 178.006 176.117 0.262 0.000 1.129 301 I CA 0.886 62.296 61.300 0.184 0.000 1.402 301 I CB -0.471 37.609 38.000 0.133 0.000 1.069 301 I HN 0.367 nan 8.210 nan 0.000 0.424 302 N N 0.547 119.340 118.700 0.156 0.000 2.333 302 N HA -0.015 4.763 4.740 0.063 0.000 0.178 302 N C 1.030 176.565 175.510 0.042 0.000 1.018 302 N CA 1.254 54.379 53.050 0.124 0.000 0.882 302 N CB -0.167 38.365 38.487 0.076 0.000 0.984 302 N HN 0.520 nan 8.380 nan 0.000 0.434 303 T N -1.643 112.913 114.554 0.002 0.000 2.922 303 T HA 0.444 4.832 4.350 0.063 0.000 0.285 303 T C -0.405 174.186 174.700 -0.182 0.000 1.005 303 T CA -0.786 61.276 62.100 -0.062 0.000 1.061 303 T CB 1.464 70.320 68.868 -0.020 0.000 1.007 303 T HN 0.018 nan 8.240 nan 0.000 0.502 304 F N 2.302 122.040 119.950 -0.353 0.000 2.443 304 F HA 0.621 5.186 4.527 0.063 0.000 0.335 304 F C 0.064 175.836 175.800 -0.047 0.000 1.104 304 F CA -0.164 57.669 58.000 -0.279 0.000 1.013 304 F CB 1.475 40.285 39.000 -0.316 0.000 1.136 304 F HN 1.022 nan 8.300 nan 0.000 0.470 305 S N 5.178 120.614 115.700 -0.440 0.000 2.671 305 S HA 0.719 5.227 4.470 0.063 0.000 0.277 305 S C -1.627 172.881 174.600 -0.153 0.000 1.165 305 S CA -0.824 57.288 58.200 -0.146 0.000 0.822 305 S CB 2.217 65.354 63.200 -0.106 0.000 1.150 305 S HN 1.032 nan 8.310 nan 0.000 0.479 306 W N -0.100 121.141 121.300 -0.099 0.000 3.571 306 W HA 0.688 5.385 4.660 0.062 0.000 0.294 306 W C -0.942 175.581 176.519 0.007 0.000 1.257 306 W CA -0.755 56.562 57.345 -0.047 0.000 1.206 306 W CB 0.830 30.311 29.460 0.035 0.000 1.325 306 W HN 1.155 nan 8.180 nan 0.000 0.546 307 G N 0.533 109.419 108.800 0.144 0.000 3.022 307 G HA2 0.558 4.556 3.960 0.063 0.000 0.284 307 G HA3 0.558 4.556 3.960 0.063 0.000 0.284 307 G C -0.943 174.076 174.900 0.198 0.000 1.375 307 G CA -0.347 44.741 45.100 -0.020 0.000 0.902 307 G HN 0.384 nan 8.290 nan 0.000 0.538 308 V N 0.425 120.405 119.914 0.111 0.000 2.465 308 V HA 0.270 4.428 4.120 0.063 0.000 0.230 308 V C 2.617 178.768 176.094 0.096 0.000 1.084 308 V CA 1.729 64.119 62.300 0.149 0.000 1.092 308 V CB -0.225 31.672 31.823 0.124 0.000 0.730 308 V HN 0.842 nan 8.190 nan 0.000 0.491 309 A N 0.612 123.463 122.820 0.051 0.000 2.411 309 A HA 0.208 4.566 4.320 0.063 0.000 0.251 309 A C 0.610 178.210 177.584 0.027 0.000 1.317 309 A CA 0.030 52.090 52.037 0.038 0.000 0.904 309 A CB -0.920 18.093 19.000 0.021 0.000 0.993 309 A HN 0.491 nan 8.150 nan 0.000 0.504 310 N N 0.467 119.186 118.700 0.032 0.000 2.437 310 N HA 0.208 4.986 4.740 0.063 0.000 0.243 310 N C 0.792 176.306 175.510 0.008 0.000 1.041 310 N CA -0.195 52.859 53.050 0.008 0.000 0.940 310 N CB 0.398 38.879 38.487 -0.009 0.000 1.133 310 N HN 0.285 nan 8.380 nan 0.000 0.506 311 R N 1.847 122.344 120.500 -0.005 0.000 2.276 311 R HA 0.078 4.456 4.340 0.063 0.000 0.203 311 R C 1.487 177.778 176.300 -0.015 0.000 1.017 311 R CA 0.693 56.786 56.100 -0.012 0.000 1.010 311 R CB 0.228 30.523 30.300 -0.010 0.000 0.900 311 R HN 0.585 nan 8.270 nan 0.000 0.469 312 G N 0.337 109.126 108.800 -0.019 0.000 2.744 312 G HA2 0.052 4.050 3.960 0.063 0.000 0.211 312 G HA3 0.052 4.050 3.960 0.063 0.000 0.211 312 G C 0.396 175.280 174.900 -0.027 0.000 1.143 312 G CA 0.280 45.367 45.100 -0.022 0.000 0.788 312 G HN 0.302 nan 8.290 nan 0.000 0.534 313 A N -0.306 122.498 122.820 -0.027 0.000 2.257 313 A HA 0.653 5.011 4.320 0.063 0.000 0.289 313 A C 1.543 179.094 177.584 -0.055 0.000 1.095 313 A CA 0.188 52.200 52.037 -0.041 0.000 0.836 313 A CB 0.899 19.895 19.000 -0.008 0.000 1.111 313 A HN 0.091 nan 8.150 nan 0.000 0.497 314 S N -1.200 114.417 115.700 -0.138 0.000 2.395 314 S HA 0.103 4.611 4.470 0.063 0.000 0.225 314 S C 0.521 175.075 174.600 -0.077 0.000 1.027 314 S CA 0.807 58.907 58.200 -0.167 0.000 0.965 314 S CB -0.047 62.885 63.200 -0.448 0.000 0.812 314 S HN 0.497 nan 8.310 nan 0.000 0.482 315 V N 1.226 121.114 119.914 -0.042 0.000 2.823 315 V HA 0.560 4.718 4.120 0.063 0.000 0.312 315 V C -0.307 175.916 176.094 0.215 0.000 1.072 315 V CA -1.009 61.388 62.300 0.161 0.000 0.937 315 V CB 2.068 34.032 31.823 0.234 0.000 1.013 315 V HN 0.227 nan 8.190 nan 0.000 0.430 316 R N 2.269 122.914 120.500 0.241 0.000 2.686 316 R HA 0.833 5.211 4.340 0.063 0.000 0.283 316 R C -2.252 174.215 176.300 0.278 0.000 0.978 316 R CA -0.460 55.776 56.100 0.228 0.000 0.897 316 R CB 2.315 32.690 30.300 0.126 0.000 1.192 316 R HN 0.484 nan 8.270 nan 0.000 0.457 317 V N 3.348 123.418 119.914 0.261 0.000 2.376 317 V HA 0.413 4.571 4.120 0.063 0.000 0.287 317 V C 0.673 176.817 176.094 0.084 0.000 1.015 317 V CA -0.696 61.722 62.300 0.196 0.000 0.834 317 V CB 1.389 33.355 31.823 0.238 0.000 1.001 317 V HN 0.991 nan 8.190 nan 0.000 0.428 318 G N 3.719 112.517 108.800 -0.004 0.000 2.368 318 G HA2 0.042 4.039 3.960 0.063 0.000 0.233 318 G HA3 0.042 4.039 3.960 0.063 0.000 0.233 318 G C 1.007 175.869 174.900 -0.063 0.000 1.267 318 G CA -0.200 44.878 45.100 -0.036 0.000 0.873 318 G HN 0.630 nan 8.290 nan 0.000 0.539 319 R N 0.761 121.245 120.500 -0.026 0.000 2.113 319 R HA -0.147 4.231 4.340 0.063 0.000 0.244 319 R C 2.283 178.538 176.300 -0.075 0.000 1.142 319 R CA 1.783 57.863 56.100 -0.034 0.000 0.953 319 R CB -0.692 29.602 30.300 -0.009 0.000 0.860 319 R HN 0.878 nan 8.270 nan 0.000 0.438 320 E N -0.250 119.906 120.200 -0.074 0.000 2.058 320 E HA -0.162 4.226 4.350 0.063 0.000 0.194 320 E C 1.627 178.139 176.600 -0.146 0.000 0.997 320 E CA 1.914 58.264 56.400 -0.084 0.000 0.801 320 E CB 0.008 29.678 29.700 -0.051 0.000 0.746 320 E HN 0.441 nan 8.360 nan 0.000 0.450 321 T N -1.427 112.990 114.554 -0.229 0.000 3.085 321 T HA -0.048 4.340 4.350 0.063 0.000 0.263 321 T C 1.617 176.076 174.700 -0.400 0.000 1.127 321 T CA 0.930 62.856 62.100 -0.291 0.000 1.103 321 T CB 0.169 68.808 68.868 -0.381 0.000 0.921 321 T HN 0.184 nan 8.240 nan 0.000 0.510 322 E N 0.714 120.667 120.200 -0.412 0.000 2.033 322 E HA -0.169 4.219 4.350 0.063 0.000 0.189 322 E C 2.273 178.665 176.600 -0.346 0.000 0.979 322 E CA 0.732 56.767 56.400 -0.608 0.000 0.802 322 E CB -0.294 29.217 29.700 -0.314 0.000 0.763 322 E HN 0.659 nan 8.360 nan 0.000 0.449 323 Q N 0.174 119.867 119.800 -0.179 0.000 2.291 323 Q HA -0.111 4.267 4.340 0.063 0.000 0.206 323 Q C 0.991 176.944 176.000 -0.079 0.000 0.976 323 Q CA 1.174 56.923 55.803 -0.090 0.000 0.875 323 Q CB -0.030 28.673 28.738 -0.058 0.000 0.927 323 Q HN 0.353 nan 8.270 nan 0.000 0.450 324 N N -1.433 117.199 118.700 -0.113 0.000 2.280 324 N HA 0.082 4.860 4.740 0.063 0.000 0.192 324 N C 0.637 176.109 175.510 -0.063 0.000 1.109 324 N CA 0.274 53.280 53.050 -0.074 0.000 0.855 324 N CB 0.669 39.115 38.487 -0.067 0.000 0.974 324 N HN 0.330 nan 8.380 nan 0.000 0.482 325 G N 2.148 110.892 108.800 -0.093 0.000 2.200 325 G HA2 -0.348 3.650 3.960 0.063 0.000 0.268 325 G HA3 -0.348 3.650 3.960 0.063 0.000 0.268 325 G C -0.082 174.827 174.900 0.015 0.000 0.986 325 G CA 1.269 46.367 45.100 -0.004 0.000 0.677 325 G HN 0.526 nan 8.290 nan 0.000 0.532 326 K N -2.052 118.314 120.400 -0.056 0.000 2.543 326 K HA 0.763 5.121 4.320 0.063 0.000 0.255 326 K C 0.166 176.720 176.600 -0.077 0.000 0.934 326 K CA -0.558 55.708 56.287 -0.034 0.000 0.810 326 K CB 1.897 34.386 32.500 -0.019 0.000 1.315 326 K HN 1.268 nan 8.250 nan 0.000 0.433 327 G N 1.147 109.915 108.800 -0.053 0.000 2.593 327 G HA2 0.272 4.270 3.960 0.063 0.000 0.103 327 G HA3 0.272 4.270 3.960 0.063 0.000 0.103 327 G C -2.031 172.884 174.900 0.024 0.000 1.103 327 G CA -0.116 44.936 45.100 -0.081 0.000 1.109 327 G HN 0.804 nan 8.290 nan 0.000 0.516 328 Y N -0.494 119.847 120.300 0.068 0.000 2.609 328 Y HA 0.860 5.436 4.550 0.043 0.000 0.342 328 Y C -0.711 175.304 175.900 0.191 0.000 1.058 328 Y CA -2.382 55.761 58.100 0.073 0.000 1.055 328 Y CB 1.139 39.610 38.460 0.018 0.000 1.292 328 Y HN 0.968 nan 8.280 nan 0.000 0.476 329 F N -0.849 119.303 119.950 0.336 0.000 2.598 329 F HA 0.741 5.308 4.527 0.066 0.000 0.327 329 F C -0.742 175.277 175.800 0.364 0.000 1.057 329 F CA -1.287 56.883 58.000 0.283 0.000 0.957 329 F CB 2.158 41.265 39.000 0.178 0.000 1.278 329 F HN 0.679 nan 8.300 nan 0.000 0.484 330 E N 1.799 122.231 120.200 0.386 0.000 2.141 330 E HA 0.120 4.508 4.350 0.063 0.000 0.259 330 E C -1.668 175.085 176.600 0.255 0.000 0.883 330 E CA -0.681 55.856 56.400 0.228 0.000 0.744 330 E CB 0.936 30.758 29.700 0.204 0.000 1.150 330 E HN 0.715 nan 8.360 nan 0.000 0.420 331 D N 4.238 124.771 120.400 0.221 0.000 2.352 331 D HA 0.067 4.745 4.640 0.063 0.000 0.245 331 D C 0.511 176.897 176.300 0.143 0.000 1.224 331 D CA -0.040 54.118 54.000 0.262 0.000 0.879 331 D CB 0.589 41.577 40.800 0.314 0.000 1.057 331 D HN 0.469 nan 8.370 nan 0.000 0.491 332 R N 2.956 123.501 120.500 0.075 0.000 2.310 332 R HA 0.150 4.528 4.340 0.063 0.000 0.202 332 R C 1.644 178.037 176.300 0.155 0.000 0.933 332 R CA -0.001 56.074 56.100 -0.042 0.000 1.054 332 R CB 0.523 30.659 30.300 -0.273 0.000 0.985 332 R HN 0.304 nan 8.270 nan 0.000 0.489 333 R N 0.941 121.566 120.500 0.208 0.000 2.090 333 R HA 0.006 4.383 4.340 0.063 0.000 0.228 333 R C -1.571 174.869 176.300 0.233 0.000 1.110 333 R CA 0.437 56.710 56.100 0.288 0.000 0.973 333 R CB -1.209 29.362 30.300 0.451 0.000 0.869 333 R HN 0.138 nan 8.270 nan 0.000 0.440 334 P HA 0.028 nan 4.420 nan 0.000 0.267 334 P C -0.877 176.379 177.300 -0.073 0.000 1.205 334 P CA 0.250 63.189 63.100 -0.269 0.000 0.765 334 P CB 1.103 32.438 31.700 -0.608 0.000 0.828 335 A N 2.874 125.676 122.820 -0.030 0.000 2.313 335 A HA 0.276 4.634 4.320 0.063 0.000 0.261 335 A C 1.593 179.134 177.584 -0.072 0.000 1.090 335 A CA 0.212 52.240 52.037 -0.014 0.000 0.807 335 A CB -0.250 18.767 19.000 0.028 0.000 1.055 335 A HN 0.582 nan 8.150 nan 0.000 0.492 336 S N 0.716 116.390 115.700 -0.043 0.000 2.440 336 S HA -0.193 4.315 4.470 0.063 0.000 0.238 336 S C 0.946 175.504 174.600 -0.071 0.000 1.010 336 S CA 1.389 59.563 58.200 -0.042 0.000 0.972 336 S CB -0.545 62.694 63.200 0.064 0.000 0.774 336 S HN 0.901 nan 8.310 nan 0.000 0.501 337 N N 1.264 119.940 118.700 -0.039 0.000 2.276 337 N HA 0.113 4.891 4.740 0.063 0.000 0.212 337 N C 0.434 175.875 175.510 -0.114 0.000 1.127 337 N CA -0.289 52.723 53.050 -0.063 0.000 0.834 337 N CB -0.426 38.092 38.487 0.051 0.000 1.014 337 N HN 0.474 nan 8.380 nan 0.000 0.491 338 M N 1.076 120.573 119.600 -0.171 0.000 2.248 338 M HA 0.003 4.521 4.480 0.063 0.000 0.343 338 M C -0.681 175.464 176.300 -0.258 0.000 1.243 338 M CA 0.513 55.698 55.300 -0.192 0.000 1.025 338 M CB 0.397 32.836 32.600 -0.268 0.000 1.759 338 M HN -0.005 nan 8.290 nan 0.000 0.452 339 D N 7.488 127.820 120.400 -0.113 0.000 2.336 339 D HA 0.244 4.922 4.640 0.063 0.000 0.249 339 D C -1.790 174.413 176.300 -0.161 0.000 1.213 339 D CA -1.800 52.176 54.000 -0.038 0.000 0.870 339 D CB 1.183 42.117 40.800 0.223 0.000 1.076 339 D HN 0.410 nan 8.370 nan 0.000 0.483 340 P HA -0.168 nan 4.420 nan 0.000 0.218 340 P C 1.066 178.270 177.300 -0.159 0.000 1.149 340 P CA 0.848 63.721 63.100 -0.380 0.000 0.817 340 P CB 0.143 31.500 31.700 -0.572 0.000 0.785 341 Y N 0.271 120.631 120.300 0.101 0.000 2.114 341 Y HA -0.166 4.422 4.550 0.064 0.000 0.282 341 Y C 2.695 178.640 175.900 0.075 0.000 1.165 341 Y CA 0.611 58.797 58.100 0.142 0.000 1.148 341 Y CB -1.871 36.719 38.460 0.216 0.000 0.972 341 Y HN -0.224 nan 8.280 nan 0.000 0.504 342 V N -1.103 118.940 119.914 0.214 0.000 2.244 342 V HA -0.238 3.920 4.120 0.063 0.000 0.244 342 V C 2.343 178.451 176.094 0.024 0.000 1.042 342 V CA 1.656 64.021 62.300 0.108 0.000 1.006 342 V CB -0.934 30.950 31.823 0.102 0.000 0.641 342 V HN 0.221 nan 8.190 nan 0.000 0.446 343 V N -0.711 119.178 119.914 -0.042 0.000 2.343 343 V HA -0.273 3.885 4.120 0.063 0.000 0.247 343 V C 2.632 178.647 176.094 -0.131 0.000 1.051 343 V CA 2.631 64.858 62.300 -0.121 0.000 1.036 343 V CB -0.689 30.944 31.823 -0.317 0.000 0.654 343 V HN 0.624 nan 8.190 nan 0.000 0.451 344 T N -0.231 114.219 114.554 -0.173 0.000 2.777 344 T HA -0.159 4.228 4.350 0.063 0.000 0.266 344 T C 2.149 176.840 174.700 -0.015 0.000 1.040 344 T CA 2.059 63.947 62.100 -0.355 0.000 1.141 344 T CB -0.191 68.345 68.868 -0.552 0.000 0.868 344 T HN 0.746 nan 8.240 nan 0.000 0.444 345 S N 0.437 116.160 115.700 0.039 0.000 2.377 345 S HA 0.036 4.544 4.470 0.063 0.000 0.223 345 S C 2.197 176.728 174.600 -0.114 0.000 1.030 345 S CA 0.867 58.949 58.200 -0.196 0.000 0.970 345 S CB -0.581 62.448 63.200 -0.286 0.000 0.830 345 S HN 0.490 nan 8.310 nan 0.000 0.473 346 M N 0.640 120.206 119.600 -0.057 0.000 2.358 346 M HA 0.102 4.620 4.480 0.063 0.000 0.264 346 M C 1.650 177.972 176.300 0.037 0.000 1.064 346 M CA 1.198 56.479 55.300 -0.033 0.000 1.093 346 M CB -0.299 32.239 32.600 -0.104 0.000 1.401 346 M HN 0.391 nan 8.290 nan 0.000 0.440 347 I N -0.559 120.023 120.570 0.020 0.000 2.333 347 I HA -0.154 4.054 4.170 0.063 0.000 0.246 347 I C 2.450 178.573 176.117 0.010 0.000 1.106 347 I CA 0.918 62.242 61.300 0.041 0.000 1.411 347 I CB -0.379 37.555 38.000 -0.110 0.000 1.082 347 I HN 0.274 nan 8.210 nan 0.000 0.420 348 A N -0.114 122.753 122.820 0.078 0.000 2.015 348 A HA -0.204 4.154 4.320 0.063 0.000 0.219 348 A C 2.297 179.969 177.584 0.147 0.000 1.163 348 A CA 1.441 53.602 52.037 0.205 0.000 0.646 348 A CB -0.414 18.749 19.000 0.273 0.000 0.806 348 A HN 0.401 nan 8.150 nan 0.000 0.448 349 E N -0.809 119.437 120.200 0.077 0.000 2.033 349 E HA -0.098 4.290 4.350 0.063 0.000 0.189 349 E C 1.620 178.307 176.600 0.144 0.000 0.979 349 E CA 1.398 57.847 56.400 0.082 0.000 0.802 349 E CB -0.053 29.663 29.700 0.027 0.000 0.763 349 E HN 0.488 nan 8.360 nan 0.000 0.449 350 T N -0.013 114.617 114.554 0.127 0.000 3.098 350 T HA -0.043 4.345 4.350 0.063 0.000 0.266 350 T C 1.466 176.298 174.700 0.220 0.000 1.145 350 T CA 1.122 63.266 62.100 0.073 0.000 1.092 350 T CB -0.006 68.798 68.868 -0.105 0.000 0.908 350 T HN 0.086 nan 8.240 nan 0.000 0.526 351 T N 0.303 115.003 114.554 0.244 0.000 3.018 351 T HA 0.371 4.759 4.350 0.063 0.000 0.246 351 T C 1.581 176.438 174.700 0.262 0.000 1.026 351 T CA 0.078 62.351 62.100 0.289 0.000 1.081 351 T CB 0.252 69.360 68.868 0.401 0.000 0.970 351 T HN 0.249 nan 8.240 nan 0.000 0.475 352 I N -0.110 120.603 120.570 0.238 0.000 3.341 352 I HA 0.064 4.272 4.170 0.063 0.000 0.243 352 I C 2.221 178.434 176.117 0.160 0.000 1.094 352 I CA 0.288 61.699 61.300 0.185 0.000 1.507 352 I CB -0.188 37.919 38.000 0.178 0.000 1.441 352 I HN -0.069 nan 8.210 nan 0.000 0.465 353 V N 0.294 120.305 119.914 0.162 0.000 2.255 353 V HA -0.245 3.913 4.120 0.063 0.000 0.247 353 V C 0.949 177.152 176.094 0.181 0.000 1.051 353 V CA 1.241 63.628 62.300 0.144 0.000 1.018 353 V CB -0.697 31.202 31.823 0.126 0.000 0.641 353 V HN 0.509 nan 8.190 nan 0.000 0.445 354 W N 1.611 122.927 121.300 0.026 0.000 2.170 354 W HA 0.421 5.118 4.660 0.062 0.000 0.336 354 W C 0.352 176.875 176.519 0.007 0.000 1.283 354 W CA 0.067 57.420 57.345 0.014 0.000 1.224 354 W CB 0.381 29.848 29.460 0.011 0.000 1.132 354 W HN -0.029 nan 8.180 nan 0.000 0.571 355 K N 0.000 119.931 120.400 -0.782 0.000 2.780 355 K HA 0.000 4.358 4.320 0.063 0.000 0.191 355 K CA 0.000 55.773 56.287 -0.856 0.000 0.838 355 K CB 0.000 32.266 32.500 -0.390 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543