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_D 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 2.242 123.465 121.223 -0.001 0.000 2.162 4 L HA 0.168 4.508 4.340 0.001 0.000 0.205 4 L C 2.705 179.575 176.870 0.000 0.000 1.086 4 L CA 2.851 57.691 54.840 -0.001 0.000 0.778 4 L CB -0.348 41.709 42.059 -0.003 0.000 0.928 4 L HN 0.910 nan 8.230 nan 0.000 0.446 5 T N -5.141 109.413 114.554 -0.000 0.000 3.113 5 T HA -0.056 4.294 4.350 0.001 0.000 0.256 5 T C 1.400 176.102 174.700 0.003 0.000 1.131 5 T CA 0.643 62.744 62.100 0.001 0.000 1.074 5 T CB -0.390 68.477 68.868 -0.001 0.000 0.944 5 T HN 0.200 nan 8.240 nan 0.000 0.516 6 D N 1.413 121.814 120.400 0.003 0.000 2.183 6 D HA 0.076 4.716 4.640 0.001 0.000 0.203 6 D C 1.951 178.255 176.300 0.007 0.000 0.969 6 D CA 0.752 54.754 54.000 0.004 0.000 0.842 6 D CB 0.001 40.803 40.800 0.003 0.000 0.957 6 D HN 0.420 nan 8.370 nan 0.000 0.484 7 L N 0.058 121.285 121.223 0.008 0.000 2.202 7 L HA -0.027 4.314 4.340 0.001 0.000 0.205 7 L C 2.449 179.328 176.870 0.015 0.000 1.083 7 L CA 0.259 55.105 54.840 0.011 0.000 0.790 7 L CB -0.174 41.890 42.059 0.009 0.000 0.942 7 L HN -0.138 nan 8.230 nan 0.000 0.452 8 V N 0.159 120.081 119.914 0.014 0.000 2.490 8 V HA -0.206 3.914 4.120 0.001 0.000 0.250 8 V C 1.403 177.512 176.094 0.025 0.000 1.061 8 V CA 1.473 63.785 62.300 0.021 0.000 1.064 8 V CB -0.546 31.288 31.823 0.017 0.000 0.670 8 V HN 0.497 nan 8.190 nan 0.000 0.461 9 N N -0.185 118.526 118.700 0.017 0.000 2.251 9 N HA 0.244 4.985 4.740 0.001 0.000 0.217 9 N C 0.237 175.755 175.510 0.014 0.000 1.124 9 N CA -0.026 53.033 53.050 0.014 0.000 0.843 9 N CB 0.298 38.788 38.487 0.005 0.000 1.024 9 N HN 0.380 nan 8.380 nan 0.000 0.501 10 L N 1.276 122.509 121.223 0.017 0.000 2.525 10 L HA -0.016 4.324 4.340 0.001 0.000 0.278 10 L C 0.820 177.702 176.870 0.020 0.000 1.218 10 L CA 0.208 55.058 54.840 0.017 0.000 0.878 10 L CB 0.279 42.348 42.059 0.018 0.000 1.127 10 L HN 0.006 nan 8.230 nan 0.000 0.492 11 N N 3.436 122.146 118.700 0.017 0.000 2.406 11 N HA 0.141 4.882 4.740 0.001 0.000 0.251 11 N C 0.636 176.158 175.510 0.020 0.000 1.069 11 N CA 0.013 53.075 53.050 0.020 0.000 0.947 11 N CB 1.102 39.599 38.487 0.017 0.000 1.111 11 N HN 0.540 nan 8.380 nan 0.000 0.497 12 L N 1.715 122.953 121.223 0.025 0.000 2.341 12 L HA -0.036 4.304 4.340 0.001 0.000 0.214 12 L C 1.896 178.777 176.870 0.019 0.000 1.115 12 L CA 0.359 55.213 54.840 0.023 0.000 0.820 12 L CB -0.084 41.991 42.059 0.027 0.000 0.944 12 L HN 0.460 nan 8.230 nan 0.000 0.452 13 S N 0.205 115.917 115.700 0.020 0.000 2.402 13 S HA -0.194 4.276 4.470 0.001 0.000 0.233 13 S C 1.257 175.864 174.600 0.012 0.000 1.030 13 S CA 1.536 59.746 58.200 0.016 0.000 1.003 13 S CB -0.294 62.917 63.200 0.018 0.000 0.813 13 S HN 0.492 nan 8.310 nan 0.000 0.477 14 D N 0.532 120.939 120.400 0.012 0.000 2.348 14 D HA 0.017 4.657 4.640 0.001 0.000 0.216 14 D C 1.532 177.836 176.300 0.008 0.000 0.970 14 D CA 0.971 54.977 54.000 0.009 0.000 0.889 14 D CB -0.221 40.584 40.800 0.009 0.000 0.912 14 D HN 0.444 nan 8.370 nan 0.000 0.524 15 T N -1.868 112.692 114.554 0.009 0.000 3.125 15 T HA 0.103 4.454 4.350 0.001 0.000 0.252 15 T C 1.082 175.786 174.700 0.007 0.000 0.981 15 T CA 0.444 62.549 62.100 0.008 0.000 1.069 15 T CB 0.702 69.576 68.868 0.009 0.000 1.091 15 T HN 0.266 nan 8.240 nan 0.000 0.460 16 T N -0.282 114.277 114.554 0.009 0.000 2.804 16 T HA 0.486 4.836 4.350 0.001 0.000 0.290 16 T C -0.139 174.566 174.700 0.007 0.000 1.099 16 T CA -0.698 61.406 62.100 0.007 0.000 1.011 16 T CB 2.213 71.084 68.868 0.006 0.000 1.291 16 T HN -0.004 nan 8.240 nan 0.000 0.523 17 E N -0.084 120.119 120.200 0.005 0.000 2.385 17 E HA 0.120 4.471 4.350 0.001 0.000 0.194 17 E C 0.292 176.895 176.600 0.006 0.000 1.013 17 E CA 0.016 56.418 56.400 0.004 0.000 0.866 17 E CB 0.186 29.886 29.700 -0.000 0.000 0.832 17 E HN 0.453 nan 8.360 nan 0.000 0.500 18 K N 0.895 121.299 120.400 0.006 0.000 2.494 18 K HA 0.067 4.387 4.320 0.001 0.000 0.273 18 K C -0.405 176.204 176.600 0.014 0.000 0.970 18 K CA 0.364 56.654 56.287 0.006 0.000 0.963 18 K CB 0.467 32.970 32.500 0.004 0.000 0.913 18 K HN -0.122 nan 8.250 nan 0.000 0.502 19 I N 2.013 122.592 120.570 0.015 0.000 2.730 19 I HA 0.324 4.494 4.170 0.001 0.000 0.298 19 I C -0.813 175.328 176.117 0.039 0.000 1.089 19 I CA -0.523 60.795 61.300 0.030 0.000 1.041 19 I CB 1.929 39.945 38.000 0.027 0.000 1.235 19 I HN 0.416 nan 8.210 nan 0.000 0.423 20 I N 5.100 125.708 120.570 0.063 0.000 2.330 20 I HA 0.604 4.775 4.170 0.001 0.000 0.289 20 I C -0.126 176.064 176.117 0.121 0.000 1.001 20 I CA -0.470 60.881 61.300 0.085 0.000 1.193 20 I CB 1.423 39.480 38.000 0.095 0.000 1.345 20 I HN 0.610 nan 8.210 nan 0.000 0.461 21 A N 5.159 128.066 122.820 0.146 0.000 2.288 21 A HA 0.562 4.882 4.320 0.001 0.000 0.320 21 A C -0.379 177.416 177.584 0.352 0.000 1.217 21 A CA -0.451 51.727 52.037 0.234 0.000 0.840 21 A CB 0.801 19.979 19.000 0.297 0.000 1.179 21 A HN 0.675 nan 8.150 nan 0.000 0.504 22 E N 2.157 122.554 120.200 0.328 0.000 2.035 22 E HA 0.417 4.768 4.350 0.001 0.000 0.271 22 E C -1.674 175.164 176.600 0.396 0.000 0.953 22 E CA -0.205 56.406 56.400 0.352 0.000 0.777 22 E CB 0.077 29.928 29.700 0.250 0.000 1.104 22 E HN 0.481 nan 8.360 nan 0.000 0.408 23 Y N 4.349 124.831 120.300 0.304 0.000 2.436 23 Y HA 0.262 4.813 4.550 0.001 0.000 0.343 23 Y C 0.226 176.297 175.900 0.285 0.000 1.008 23 Y CA -0.488 57.818 58.100 0.343 0.000 1.241 23 Y CB 0.349 39.141 38.460 0.553 0.000 1.153 23 Y HN 0.457 nan 8.280 nan 0.000 0.521 24 I N 4.737 125.435 120.570 0.213 0.000 2.359 24 I HA 0.325 4.495 4.170 0.001 0.000 0.294 24 I C -0.490 175.758 176.117 0.219 0.000 0.987 24 I CA -0.607 60.685 61.300 -0.013 0.000 1.225 24 I CB 0.829 38.624 38.000 -0.342 0.000 1.366 24 I HN 0.714 nan 8.210 nan 0.000 0.466 25 W N 5.674 126.898 121.300 -0.127 0.000 3.060 25 W HA 0.810 5.470 4.660 0.000 0.000 0.346 25 W C -1.871 174.507 176.519 -0.235 0.000 1.194 25 W CA -1.094 56.155 57.345 -0.161 0.000 1.105 25 W CB 0.375 29.747 29.460 -0.146 0.000 1.487 25 W HN 0.071 nan 8.180 nan 0.000 0.592 26 I N 2.388 122.928 120.570 -0.050 0.000 2.392 26 I HA 0.604 4.774 4.170 0.001 0.000 0.295 26 I C 0.870 176.995 176.117 0.014 0.000 0.985 26 I CA -0.429 60.722 61.300 -0.248 0.000 1.221 26 I CB 1.157 38.861 38.000 -0.494 0.000 1.366 26 I HN 0.713 nan 8.210 nan 0.000 0.467 27 G N 2.809 111.560 108.800 -0.082 0.000 2.568 27 G HA2 0.402 4.362 3.960 0.001 0.000 0.293 27 G HA3 0.402 4.362 3.960 0.001 0.000 0.293 27 G C 0.996 175.921 174.900 0.042 0.000 1.347 27 G CA -0.132 44.994 45.100 0.043 0.000 1.039 27 G HN 0.768 nan 8.290 nan 0.000 0.523 28 G N -0.364 108.476 108.800 0.068 0.000 2.469 28 G HA2 -0.244 3.716 3.960 0.001 0.000 0.220 28 G HA3 -0.244 3.716 3.960 0.001 0.000 0.220 28 G C 2.063 176.982 174.900 0.033 0.000 1.136 28 G CA 2.132 47.264 45.100 0.053 0.000 0.759 28 G HN 1.109 nan 8.290 nan 0.000 0.562 29 S N -0.335 115.381 115.700 0.027 0.000 2.489 29 S HA 0.306 4.776 4.470 0.001 0.000 0.228 29 S C 2.036 176.661 174.600 0.041 0.000 0.995 29 S CA 1.041 59.261 58.200 0.033 0.000 0.934 29 S CB -0.264 62.957 63.200 0.035 0.000 0.771 29 S HN 1.667 nan 8.310 nan 0.000 0.522 30 G N 0.490 109.305 108.800 0.025 0.000 2.184 30 G HA2 -0.218 3.742 3.960 0.001 0.000 0.264 30 G HA3 -0.218 3.742 3.960 0.001 0.000 0.264 30 G C 0.530 175.481 174.900 0.085 0.000 0.975 30 G CA 0.634 45.751 45.100 0.029 0.000 0.642 30 G HN 0.494 nan 8.290 nan 0.000 0.536 31 M N 1.125 120.780 119.600 0.091 0.000 2.268 31 M HA 0.219 4.699 4.480 0.001 0.000 0.355 31 M C -0.224 176.161 176.300 0.142 0.000 0.938 31 M CA 0.278 55.686 55.300 0.181 0.000 1.025 31 M CB 0.480 33.170 32.600 0.151 0.000 1.773 31 M HN 0.468 nan 8.290 nan 0.000 0.613 32 D N 1.424 121.845 120.400 0.034 0.000 2.440 32 D HA 0.346 4.986 4.640 0.001 0.000 0.239 32 D C -0.598 175.636 176.300 -0.110 0.000 1.084 32 D CA -0.298 53.698 54.000 -0.006 0.000 0.843 32 D CB 1.695 42.480 40.800 -0.025 0.000 1.097 32 D HN 0.143 nan 8.370 nan 0.000 0.531 33 L N 2.138 123.321 121.223 -0.066 0.000 2.397 33 L HA 0.378 4.718 4.340 0.001 0.000 0.271 33 L C 0.814 177.505 176.870 -0.298 0.000 1.148 33 L CA -0.387 54.361 54.840 -0.153 0.000 0.825 33 L CB 0.660 42.770 42.059 0.084 0.000 1.117 33 L HN 0.203 nan 8.230 nan 0.000 0.456 34 R N 1.824 121.931 120.500 -0.654 0.000 2.744 34 R HA 0.682 5.022 4.340 0.001 0.000 0.279 34 R C -1.045 174.588 176.300 -1.112 0.000 0.977 34 R CA -0.703 54.821 56.100 -0.959 0.000 0.906 34 R CB 2.164 31.556 30.300 -1.514 0.000 1.197 34 R HN 0.745 nan 8.270 nan 0.000 0.463 35 S N 0.433 115.721 115.700 -0.687 0.000 2.579 35 S HA 0.764 5.234 4.470 0.001 0.000 0.272 35 S C -1.057 173.511 174.600 -0.054 0.000 1.141 35 S CA -0.923 57.087 58.200 -0.317 0.000 0.843 35 S CB 2.736 65.919 63.200 -0.027 0.000 1.122 35 S HN 0.676 nan 8.310 nan 0.000 0.468 36 K N -0.048 120.487 120.400 0.226 0.000 2.548 36 K HA 0.884 5.204 4.320 0.001 0.000 0.282 36 K C -1.308 175.542 176.600 0.416 0.000 1.006 36 K CA -1.223 55.214 56.287 0.251 0.000 0.892 36 K CB 1.534 34.133 32.500 0.164 0.000 1.499 36 K HN 0.998 nan 8.250 nan 0.000 0.433 37 A N 0.983 124.042 122.820 0.398 0.000 2.401 37 A HA 0.797 5.117 4.320 0.001 0.000 0.310 37 A C -1.145 176.632 177.584 0.322 0.000 1.075 37 A CA -1.008 51.254 52.037 0.376 0.000 0.746 37 A CB 1.299 20.444 19.000 0.241 0.000 1.277 37 A HN 0.854 nan 8.150 nan 0.000 0.425 38 R N 0.064 120.604 120.500 0.066 0.000 2.837 38 R HA 0.743 5.083 4.340 0.001 0.000 0.271 38 R C -1.318 174.926 176.300 -0.092 0.000 0.993 38 R CA -0.532 55.461 56.100 -0.178 0.000 0.931 38 R CB 1.280 31.077 30.300 -0.838 0.000 1.206 38 R HN 0.439 nan 8.270 nan 0.000 0.474 39 T N 3.091 117.591 114.554 -0.090 0.000 2.780 39 T HA 0.354 4.704 4.350 0.001 0.000 0.294 39 T C 0.095 174.746 174.700 -0.081 0.000 0.949 39 T CA -0.467 61.602 62.100 -0.051 0.000 1.074 39 T CB 0.421 69.272 68.868 -0.028 0.000 0.910 39 T HN 0.267 nan 8.240 nan 0.000 0.501 40 L N 4.769 125.965 121.223 -0.045 0.000 2.330 40 L HA 0.380 4.721 4.340 0.001 0.000 0.271 40 L C -1.620 175.234 176.870 -0.027 0.000 1.013 40 L CA -2.700 52.112 54.840 -0.046 0.000 0.816 40 L CB 2.179 44.224 42.059 -0.023 0.000 1.287 40 L HN 0.340 nan 8.230 nan 0.000 0.435 41 P HA 0.019 nan 4.420 nan 0.000 0.222 41 P C 0.304 177.597 177.300 -0.012 0.000 1.153 41 P CA 0.450 63.538 63.100 -0.021 0.000 0.798 41 P CB 0.405 32.091 31.700 -0.024 0.000 0.796 42 G N -1.835 106.958 108.800 -0.011 0.000 2.663 42 G HA2 0.498 4.458 3.960 0.001 0.000 0.299 42 G HA3 0.498 4.458 3.960 0.001 0.000 0.299 42 G C -3.235 171.663 174.900 -0.004 0.000 1.372 42 G CA -1.244 43.852 45.100 -0.006 0.000 0.781 42 G HN -0.318 nan 8.290 nan 0.000 0.491 43 P HA 0.406 nan 4.420 nan 0.000 0.269 43 P C -0.632 176.662 177.300 -0.011 0.000 1.217 43 P CA -0.201 62.896 63.100 -0.004 0.000 0.783 43 P CB 1.032 32.727 31.700 -0.008 0.000 0.898 44 V N 0.645 120.550 119.914 -0.014 0.000 2.932 44 V HA 0.331 4.452 4.120 0.001 0.000 0.307 44 V C 0.466 176.537 176.094 -0.038 0.000 1.147 44 V CA -0.457 61.829 62.300 -0.024 0.000 0.951 44 V CB 1.982 33.792 31.823 -0.021 0.000 1.031 44 V HN 0.620 nan 8.190 nan 0.000 0.426 45 T N -0.740 113.786 114.554 -0.046 0.000 2.958 45 T HA 0.166 4.516 4.350 0.001 0.000 0.256 45 T C 0.056 174.712 174.700 -0.073 0.000 0.983 45 T CA 0.070 62.132 62.100 -0.064 0.000 0.924 45 T CB 0.288 69.119 68.868 -0.061 0.000 1.136 45 T HN 0.660 nan 8.240 nan 0.000 0.506 46 D N 2.060 122.425 120.400 -0.059 0.000 2.349 46 D HA 0.377 5.018 4.640 0.001 0.000 0.232 46 D C -1.819 174.446 176.300 -0.059 0.000 1.071 46 D CA -2.489 51.475 54.000 -0.059 0.000 0.832 46 D CB 1.861 42.633 40.800 -0.046 0.000 1.086 46 D HN -0.207 nan 8.370 nan 0.000 0.504 47 P HA -0.215 nan 4.420 nan 0.000 0.218 47 P C 0.801 178.073 177.300 -0.048 0.000 1.152 47 P CA 1.272 64.335 63.100 -0.062 0.000 0.857 47 P CB 0.073 31.740 31.700 -0.055 0.000 0.787 48 S N -2.191 113.482 115.700 -0.046 0.000 2.603 48 S HA 0.107 4.577 4.470 0.001 0.000 0.220 48 S C 1.235 175.807 174.600 -0.046 0.000 0.967 48 S CA 0.260 58.430 58.200 -0.050 0.000 0.920 48 S CB -0.470 62.701 63.200 -0.049 0.000 0.773 48 S HN 0.209 nan 8.310 nan 0.000 0.529 49 K N 0.619 120.995 120.400 -0.039 0.000 2.372 49 K HA 0.376 4.696 4.320 0.001 0.000 0.200 49 K C -0.298 176.288 176.600 -0.023 0.000 1.022 49 K CA -0.096 56.171 56.287 -0.033 0.000 1.125 49 K CB 0.273 32.754 32.500 -0.032 0.000 0.855 49 K HN 0.355 nan 8.250 nan 0.000 0.524 50 L N 3.239 124.451 121.223 -0.018 0.000 2.312 50 L HA 0.290 4.630 4.340 0.001 0.000 0.281 50 L C -1.984 174.908 176.870 0.037 0.000 1.070 50 L CA -2.206 52.643 54.840 0.014 0.000 0.805 50 L CB 0.581 42.643 42.059 0.005 0.000 1.174 50 L HN -0.053 nan 8.230 nan 0.000 0.434 51 P HA 0.082 nan 4.420 nan 0.000 0.269 51 P C -0.938 176.454 177.300 0.154 0.000 1.209 51 P CA -0.227 62.901 63.100 0.048 0.000 0.776 51 P CB 0.645 32.332 31.700 -0.023 0.000 0.876 52 K N 1.005 121.479 120.400 0.124 0.000 2.168 52 K HA 0.324 4.644 4.320 0.001 0.000 0.258 52 K C -0.318 176.473 176.600 0.318 0.000 1.010 52 K CA 0.031 56.459 56.287 0.235 0.000 0.929 52 K CB 0.490 33.070 32.500 0.133 0.000 0.998 52 K HN 0.475 nan 8.250 nan 0.000 0.479 53 W N 1.507 122.897 121.300 0.149 0.000 3.038 53 W HA 0.286 4.947 4.660 0.000 0.000 0.347 53 W C -1.250 175.265 176.519 -0.006 0.000 1.219 53 W CA -0.865 56.485 57.345 0.009 0.000 1.142 53 W CB 1.048 30.405 29.460 -0.171 0.000 1.484 53 W HN 0.743 nan 8.180 nan 0.000 0.586 54 N N 1.136 119.783 118.700 -0.089 0.000 2.453 54 N HA 0.575 5.315 4.740 0.001 0.000 0.290 54 N C -1.470 173.699 175.510 -0.568 0.000 1.250 54 N CA -0.292 52.569 53.050 -0.315 0.000 0.815 54 N CB 2.863 41.223 38.487 -0.211 0.000 1.381 54 N HN 0.425 nan 8.380 nan 0.000 0.510 55 Y N -2.452 117.514 120.300 -0.557 0.000 2.715 55 Y HA 0.455 5.005 4.550 0.000 0.000 0.331 55 Y C -1.147 174.576 175.900 -0.294 0.000 1.197 55 Y CA -1.249 56.536 58.100 -0.524 0.000 1.079 55 Y CB 0.533 38.555 38.460 -0.731 0.000 1.298 55 Y HN 0.363 nan 8.280 nan 0.000 0.477 56 D N 0.808 121.248 120.400 0.068 0.000 2.435 56 D HA 0.190 4.831 4.640 0.001 0.000 0.230 56 D C 1.159 177.540 176.300 0.135 0.000 1.215 56 D CA 0.587 54.604 54.000 0.028 0.000 0.947 56 D CB 0.959 41.790 40.800 0.052 0.000 1.048 56 D HN 0.927 nan 8.370 nan 0.000 0.512 57 G N 2.246 110.971 108.800 -0.127 0.000 2.470 57 G HA2 -0.260 3.700 3.960 0.001 0.000 0.220 57 G HA3 -0.260 3.700 3.960 0.001 0.000 0.220 57 G C 1.484 176.420 174.900 0.058 0.000 1.121 57 G CA 0.974 46.054 45.100 -0.033 0.000 0.766 57 G HN 0.539 nan 8.290 nan 0.000 0.553 58 S N -0.075 115.637 115.700 0.020 0.000 2.453 58 S HA 0.035 4.505 4.470 0.001 0.000 0.231 58 S C 2.032 176.663 174.600 0.052 0.000 1.005 58 S CA 1.426 59.641 58.200 0.024 0.000 0.949 58 S CB -0.101 63.100 63.200 0.001 0.000 0.774 58 S HN 0.113 nan 8.310 nan 0.000 0.510 59 S N 1.053 116.804 115.700 0.086 0.000 2.556 59 S HA 0.154 4.624 4.470 0.001 0.000 0.216 59 S C 1.108 175.769 174.600 0.101 0.000 0.970 59 S CA 0.514 58.764 58.200 0.083 0.000 0.912 59 S CB 0.341 63.588 63.200 0.079 0.000 0.790 59 S HN 0.899 nan 8.310 nan 0.000 0.504 60 T N -2.250 112.390 114.554 0.143 0.000 3.111 60 T HA 0.425 4.775 4.350 0.001 0.000 0.284 60 T C 1.048 175.817 174.700 0.115 0.000 0.983 60 T CA 0.247 62.435 62.100 0.146 0.000 0.900 60 T CB 0.396 69.425 68.868 0.268 0.000 1.132 60 T HN 0.324 nan 8.240 nan 0.000 0.531 61 G N 1.872 110.723 108.800 0.086 0.000 2.350 61 G HA2 -0.260 3.700 3.960 0.001 0.000 0.298 61 G HA3 -0.260 3.700 3.960 0.001 0.000 0.298 61 G C 0.215 175.149 174.900 0.056 0.000 1.037 61 G CA 0.568 45.701 45.100 0.056 0.000 1.074 61 G HN 0.605 nan 8.290 nan 0.000 0.511 62 Q N -1.418 118.421 119.800 0.064 0.000 2.143 62 Q HA 0.571 4.911 4.340 0.001 0.000 0.242 62 Q C 0.735 176.725 176.000 -0.017 0.000 0.790 62 Q CA 0.648 56.474 55.803 0.039 0.000 0.954 62 Q CB 1.324 30.122 28.738 0.101 0.000 1.155 62 Q HN 1.233 nan 8.270 nan 0.000 0.474 63 A N 1.463 124.270 122.820 -0.021 0.000 2.604 63 A HA 0.622 4.943 4.320 0.001 0.000 0.295 63 A C -2.852 174.713 177.584 -0.032 0.000 1.067 63 A CA -1.278 50.729 52.037 -0.049 0.000 0.683 63 A CB 1.065 20.007 19.000 -0.097 0.000 1.281 63 A HN -0.162 nan 8.150 nan 0.000 0.407 64 P HA 0.179 nan 4.420 nan 0.000 0.272 64 P C 1.032 178.315 177.300 -0.028 0.000 1.240 64 P CA 0.573 63.658 63.100 -0.024 0.000 0.791 64 P CB 0.674 32.359 31.700 -0.025 0.000 0.978 65 G N 1.628 110.417 108.800 -0.019 0.000 2.408 65 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 65 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 65 G C 0.974 175.860 174.900 -0.025 0.000 1.150 65 G CA 0.574 45.663 45.100 -0.019 0.000 0.776 65 G HN 0.512 nan 8.290 nan 0.000 0.542 66 E N 0.049 120.235 120.200 -0.024 0.000 2.285 66 E HA 0.089 4.439 4.350 0.001 0.000 0.194 66 E C 0.353 176.934 176.600 -0.032 0.000 0.997 66 E CA 0.690 57.076 56.400 -0.024 0.000 0.845 66 E CB 0.235 29.923 29.700 -0.019 0.000 0.782 66 E HN 0.316 nan 8.360 nan 0.000 0.491 67 D N -0.320 120.056 120.400 -0.040 0.000 2.443 67 D HA 0.119 4.759 4.640 0.001 0.000 0.281 67 D C 0.199 176.457 176.300 -0.070 0.000 1.210 67 D CA -0.111 53.859 54.000 -0.051 0.000 0.875 67 D CB 0.329 41.100 40.800 -0.048 0.000 1.125 67 D HN -0.021 nan 8.370 nan 0.000 0.503 68 S N 1.178 116.832 115.700 -0.077 0.000 2.486 68 S HA 0.116 4.586 4.470 0.001 0.000 0.220 68 S C 0.683 175.186 174.600 -0.162 0.000 1.011 68 S CA -0.102 58.041 58.200 -0.096 0.000 0.921 68 S CB 0.001 63.159 63.200 -0.070 0.000 0.785 68 S HN 0.298 nan 8.310 nan 0.000 0.517 69 E N 1.284 121.383 120.200 -0.167 0.000 2.344 69 E HA 0.422 4.772 4.350 0.001 0.000 0.270 69 E C -1.245 175.165 176.600 -0.318 0.000 1.021 69 E CA -0.234 56.025 56.400 -0.235 0.000 0.887 69 E CB 1.356 30.960 29.700 -0.160 0.000 0.997 69 E HN 0.146 nan 8.360 nan 0.000 0.429 70 V N 4.748 124.340 119.914 -0.537 0.000 2.735 70 V HA 0.339 4.460 4.120 0.001 0.000 0.310 70 V C -0.328 175.430 176.094 -0.560 0.000 1.061 70 V CA -0.914 61.020 62.300 -0.611 0.000 0.913 70 V CB 1.851 33.120 31.823 -0.924 0.000 1.005 70 V HN 0.533 nan 8.190 nan 0.000 0.428 71 I N 4.491 124.887 120.570 -0.290 0.000 2.392 71 I HA 0.465 4.636 4.170 0.001 0.000 0.295 71 I C -0.368 175.760 176.117 0.018 0.000 0.985 71 I CA -0.503 60.748 61.300 -0.081 0.000 1.221 71 I CB 1.606 39.649 38.000 0.072 0.000 1.366 71 I HN 0.393 nan 8.210 nan 0.000 0.467 72 L N 6.287 127.616 121.223 0.177 0.000 2.280 72 L HA 0.326 4.667 4.340 0.001 0.000 0.287 72 L C -0.987 176.208 176.870 0.542 0.000 1.023 72 L CA -0.637 54.391 54.840 0.312 0.000 0.819 72 L CB 0.662 42.929 42.059 0.346 0.000 1.212 72 L HN 0.327 nan 8.230 nan 0.000 0.420 73 Y N 3.973 124.417 120.300 0.240 0.000 2.385 73 Y HA 0.337 4.887 4.550 0.000 0.000 0.341 73 Y C -2.060 173.920 175.900 0.133 0.000 0.965 73 Y CA -3.789 54.413 58.100 0.169 0.000 1.180 73 Y CB 0.618 39.171 38.460 0.154 0.000 1.139 73 Y HN 0.370 nan 8.280 nan 0.000 0.502 74 P HA 0.062 nan 4.420 nan 0.000 0.266 74 P C 0.193 177.534 177.300 0.069 0.000 1.215 74 P CA 0.240 63.362 63.100 0.037 0.000 0.763 74 P CB 0.904 32.575 31.700 -0.049 0.000 0.806 75 Q N 1.937 121.786 119.800 0.083 0.000 2.471 75 Q HA 0.329 4.670 4.340 0.001 0.000 0.241 75 Q C 0.453 176.481 176.000 0.046 0.000 0.886 75 Q CA 0.561 56.420 55.803 0.093 0.000 0.953 75 Q CB 0.656 29.484 28.738 0.151 0.000 1.108 75 Q HN 0.482 nan 8.270 nan 0.000 0.575 76 A N 0.683 123.529 122.820 0.043 0.000 2.515 76 A HA 0.727 5.047 4.320 0.001 0.000 0.298 76 A C -1.120 176.376 177.584 -0.148 0.000 1.059 76 A CA -0.547 51.452 52.037 -0.063 0.000 0.698 76 A CB 1.328 20.367 19.000 0.065 0.000 1.289 76 A HN 0.131 nan 8.150 nan 0.000 0.404 77 I N 1.304 121.637 120.570 -0.394 0.000 2.441 77 I HA 0.619 4.789 4.170 0.001 0.000 0.295 77 I C -1.272 174.438 176.117 -0.677 0.000 0.994 77 I CA -0.377 60.736 61.300 -0.312 0.000 1.144 77 I CB 1.673 39.559 38.000 -0.191 0.000 1.314 77 I HN 0.613 nan 8.210 nan 0.000 0.445 78 F N 3.339 123.283 119.950 -0.010 0.000 2.613 78 F HA 0.456 4.984 4.527 0.000 0.000 0.314 78 F C -0.256 175.549 175.800 0.007 0.000 1.075 78 F CA -1.073 56.922 58.000 -0.008 0.000 0.945 78 F CB 1.364 40.368 39.000 0.007 0.000 1.310 78 F HN 0.171 nan 8.300 nan 0.000 0.467 79 K N 0.824 121.330 120.400 0.178 0.000 2.322 79 K HA 0.130 4.450 4.320 0.001 0.000 0.283 79 K C -0.804 175.951 176.600 0.258 0.000 1.042 79 K CA -0.557 55.816 56.287 0.144 0.000 0.958 79 K CB 0.519 32.993 32.500 -0.042 0.000 0.984 79 K HN 0.418 nan 8.250 nan 0.000 0.473 80 D N 4.387 124.932 120.400 0.242 0.000 2.338 80 D HA 0.031 4.671 4.640 0.001 0.000 0.255 80 D C -1.487 174.866 176.300 0.089 0.000 1.237 80 D CA -2.150 51.968 54.000 0.198 0.000 0.883 80 D CB 1.099 42.032 40.800 0.221 0.000 1.087 80 D HN 0.282 nan 8.370 nan 0.000 0.485 81 P HA -0.036 nan 4.420 nan 0.000 0.236 81 P C 1.095 178.027 177.300 -0.613 0.000 1.177 81 P CA 0.536 63.273 63.100 -0.605 0.000 0.773 81 P CB 0.107 31.374 31.700 -0.721 0.000 0.878 82 F N 0.619 120.538 119.950 -0.052 0.000 2.164 82 F HA 0.161 4.688 4.527 0.000 0.000 0.287 82 F C 2.733 178.516 175.800 -0.027 0.000 1.086 82 F CA 0.681 58.656 58.000 -0.043 0.000 1.249 82 F CB -0.879 38.118 39.000 -0.004 0.000 1.059 82 F HN -0.319 nan 8.300 nan 0.000 0.490 83 R N 0.326 120.950 120.500 0.207 0.000 2.193 83 R HA 0.078 4.419 4.340 0.001 0.000 0.213 83 R C 0.606 176.954 176.300 0.079 0.000 1.055 83 R CA 0.211 56.390 56.100 0.132 0.000 0.995 83 R CB -0.186 30.204 30.300 0.149 0.000 0.893 83 R HN 0.243 nan 8.270 nan 0.000 0.459 84 R N -1.740 118.793 120.500 0.054 0.000 3.699 84 R HA -0.292 4.048 4.340 0.001 0.000 0.539 84 R C 0.948 177.319 176.300 0.118 0.000 0.241 84 R CA 0.911 57.049 56.100 0.063 0.000 1.674 84 R CB -1.467 28.810 30.300 -0.039 0.000 0.975 84 R HN 0.469 nan 8.270 nan 0.000 0.578 85 G N -0.211 108.663 108.800 0.123 0.000 2.634 85 G HA2 -0.399 3.562 3.960 0.001 0.000 0.309 85 G HA3 -0.399 3.562 3.960 0.001 0.000 0.309 85 G C 0.235 175.195 174.900 0.100 0.000 1.265 85 G CA 0.770 45.929 45.100 0.098 0.000 0.998 85 G HN 0.658 nan 8.290 nan 0.000 0.551 86 N N 2.369 121.110 118.700 0.068 0.000 2.270 86 N HA 0.069 4.809 4.740 0.001 0.000 0.198 86 N C 0.411 175.958 175.510 0.062 0.000 1.117 86 N CA 0.100 53.181 53.050 0.051 0.000 0.845 86 N CB -0.160 38.345 38.487 0.030 0.000 0.980 86 N HN 0.478 nan 8.380 nan 0.000 0.486 87 N N 1.401 120.154 118.700 0.089 0.000 2.503 87 N HA 0.225 4.965 4.740 0.001 0.000 0.267 87 N C 0.343 175.927 175.510 0.123 0.000 1.214 87 N CA 0.093 53.205 53.050 0.103 0.000 0.959 87 N CB 1.513 40.069 38.487 0.115 0.000 1.142 87 N HN 0.175 nan 8.380 nan 0.000 0.455 88 I N -2.263 118.383 120.570 0.126 0.000 2.828 88 I HA 0.510 4.681 4.170 0.001 0.000 0.302 88 I C -0.923 175.290 176.117 0.161 0.000 1.101 88 I CA -1.111 60.266 61.300 0.130 0.000 1.031 88 I CB 1.601 39.647 38.000 0.076 0.000 1.231 88 I HN 0.117 nan 8.210 nan 0.000 0.427 89 L N 4.573 125.906 121.223 0.185 0.000 2.307 89 L HA 0.650 4.990 4.340 0.001 0.000 0.282 89 L C -0.664 176.296 176.870 0.150 0.000 1.051 89 L CA -1.021 53.922 54.840 0.172 0.000 0.804 89 L CB 1.834 44.005 42.059 0.187 0.000 1.197 89 L HN 0.398 nan 8.230 nan 0.000 0.431 90 V N 3.679 123.625 119.914 0.053 0.000 2.376 90 V HA 0.296 4.416 4.120 0.001 0.000 0.287 90 V C 0.074 176.169 176.094 0.003 0.000 1.015 90 V CA -0.479 61.794 62.300 -0.045 0.000 0.834 90 V CB 1.507 33.107 31.823 -0.371 0.000 1.001 90 V HN 0.690 nan 8.190 nan 0.000 0.428 91 M N 5.203 124.879 119.600 0.127 0.000 2.217 91 M HA 0.447 4.928 4.480 0.001 0.000 0.354 91 M C -0.459 175.925 176.300 0.140 0.000 1.225 91 M CA 0.546 55.941 55.300 0.157 0.000 1.137 91 M CB 0.328 33.100 32.600 0.287 0.000 1.576 91 M HN 0.729 nan 8.290 nan 0.000 0.461 92 C N 2.778 122.180 119.300 0.170 0.000 2.913 92 C HA 0.709 5.170 4.460 0.001 0.000 0.322 92 C C -0.536 174.566 174.990 0.185 0.000 1.292 92 C CA -0.828 58.312 59.018 0.204 0.000 1.649 92 C CB 2.345 30.248 27.740 0.272 0.000 2.139 92 C HN 0.795 nan 8.230 nan 0.000 0.475 93 D N -0.318 120.203 120.400 0.200 0.000 2.457 93 D HA 0.537 5.178 4.640 0.001 0.000 0.240 93 D C -1.371 174.924 176.300 -0.008 0.000 1.041 93 D CA -0.049 54.017 54.000 0.110 0.000 0.861 93 D CB 1.929 42.916 40.800 0.311 0.000 1.394 93 D HN 0.594 nan 8.370 nan 0.000 0.473 94 C N 2.912 122.020 119.300 -0.320 0.000 2.319 94 C HA 0.592 5.052 4.460 0.001 0.000 0.323 94 C C -0.818 173.714 174.990 -0.763 0.000 1.277 94 C CA -0.575 58.227 59.018 -0.361 0.000 1.517 94 C CB -0.801 26.836 27.740 -0.173 0.000 2.206 94 C HN 0.434 nan 8.230 nan 0.000 0.486 95 Y N 0.665 120.734 120.300 -0.385 0.000 2.545 95 Y HA 0.525 5.076 4.550 0.000 0.000 0.348 95 Y C 0.869 176.596 175.900 -0.288 0.000 1.002 95 Y CA -0.626 57.231 58.100 -0.405 0.000 1.039 95 Y CB 1.484 39.544 38.460 -0.667 0.000 1.271 95 Y HN 0.668 nan 8.280 nan 0.000 0.467 96 T N -1.188 113.319 114.554 -0.079 0.000 2.813 96 T HA 0.162 4.512 4.350 0.001 0.000 0.297 96 T C -2.058 172.622 174.700 -0.033 0.000 1.036 96 T CA -1.509 60.543 62.100 -0.080 0.000 1.044 96 T CB 1.104 69.926 68.868 -0.076 0.000 0.993 96 T HN 0.386 nan 8.240 nan 0.000 0.535 97 P HA 0.110 nan 4.420 nan 0.000 0.225 97 P C 1.235 178.536 177.300 0.003 0.000 1.148 97 P CA 0.786 63.876 63.100 -0.016 0.000 0.779 97 P CB -0.267 31.413 31.700 -0.034 0.000 0.780 98 A N -0.494 122.322 122.820 -0.007 0.000 2.209 98 A HA 0.332 4.652 4.320 0.001 0.000 0.212 98 A C 1.763 179.357 177.584 0.017 0.000 1.158 98 A CA 0.991 53.029 52.037 0.000 0.000 0.742 98 A CB -1.418 17.576 19.000 -0.012 0.000 0.790 98 A HN 0.263 nan 8.150 nan 0.000 0.472 99 G N -0.921 107.901 108.800 0.037 0.000 2.141 99 G HA2 -0.192 3.768 3.960 0.001 0.000 0.242 99 G HA3 -0.192 3.768 3.960 0.001 0.000 0.242 99 G C -0.220 174.728 174.900 0.081 0.000 0.982 99 G CA 0.208 45.343 45.100 0.059 0.000 0.662 99 G HN 0.498 nan 8.290 nan 0.000 0.527 100 E N 1.359 121.581 120.200 0.036 0.000 2.313 100 E HA 0.332 4.682 4.350 0.001 0.000 0.276 100 E C -2.287 174.255 176.600 -0.097 0.000 1.031 100 E CA -1.843 54.531 56.400 -0.043 0.000 0.857 100 E CB 1.361 31.012 29.700 -0.081 0.000 1.040 100 E HN 0.259 nan 8.360 nan 0.000 0.408 101 P HA 0.103 nan 4.420 nan 0.000 0.276 101 P C 0.278 177.327 177.300 -0.417 0.000 1.253 101 P CA -0.213 62.476 63.100 -0.684 0.000 0.766 101 P CB 0.113 31.268 31.700 -0.909 0.000 0.845 102 I N 2.312 122.656 120.570 -0.377 0.000 2.892 102 I HA 0.134 4.304 4.170 0.001 0.000 0.287 102 I C -1.420 174.589 176.117 -0.180 0.000 1.205 102 I CA -1.823 59.340 61.300 -0.228 0.000 1.409 102 I CB -0.568 37.318 38.000 -0.190 0.000 1.367 102 I HN 0.116 nan 8.210 nan 0.000 0.597 103 P HA -0.178 nan 4.420 nan 0.000 0.217 103 P C 1.100 178.366 177.300 -0.056 0.000 1.148 103 P CA 1.816 64.872 63.100 -0.072 0.000 0.834 103 P CB -0.247 31.427 31.700 -0.045 0.000 0.783 104 T N -4.880 109.638 114.554 -0.061 0.000 3.129 104 T HA -0.007 4.343 4.350 0.001 0.000 0.251 104 T C 0.674 175.340 174.700 -0.056 0.000 1.117 104 T CA -0.261 61.818 62.100 -0.035 0.000 1.034 104 T CB -1.016 67.844 68.868 -0.014 0.000 0.968 104 T HN 0.189 nan 8.240 nan 0.000 0.526 105 N N 1.723 120.353 118.700 -0.116 0.000 2.663 105 N HA 0.079 4.820 4.740 0.001 0.000 0.250 105 N C 0.877 176.335 175.510 -0.086 0.000 1.129 105 N CA -0.546 52.409 53.050 -0.158 0.000 0.995 105 N CB 0.226 38.511 38.487 -0.336 0.000 1.324 105 N HN -0.021 nan 8.380 nan 0.000 0.512 106 K N 1.978 122.366 120.400 -0.019 0.000 2.444 106 K HA -0.050 4.270 4.320 0.001 0.000 0.193 106 K C 1.531 178.095 176.600 -0.060 0.000 1.024 106 K CA 0.136 56.451 56.287 0.046 0.000 1.077 106 K CB 0.152 32.758 32.500 0.176 0.000 0.833 106 K HN 0.570 nan 8.250 nan 0.000 0.517 107 R N -0.111 120.197 120.500 -0.320 0.000 2.075 107 R HA -0.100 4.240 4.340 0.001 0.000 0.226 107 R C 2.015 178.209 176.300 -0.178 0.000 1.114 107 R CA 0.803 56.516 56.100 -0.645 0.000 0.972 107 R CB -0.235 29.537 30.300 -0.879 0.000 0.869 107 R HN 0.111 nan 8.270 nan 0.000 0.437 108 Y N 1.316 121.512 120.300 -0.173 0.000 2.053 108 Y HA -0.312 4.238 4.550 0.001 0.000 0.277 108 Y C 2.374 178.266 175.900 -0.014 0.000 1.159 108 Y CA 2.538 60.610 58.100 -0.047 0.000 1.125 108 Y CB -0.320 38.104 38.460 -0.059 0.000 0.969 108 Y HN 0.103 nan 8.280 nan 0.000 0.492 109 S N 0.475 116.249 115.700 0.123 0.000 2.374 109 S HA -0.287 4.183 4.470 0.001 0.000 0.227 109 S C 2.164 176.738 174.600 -0.043 0.000 1.037 109 S CA 1.233 59.451 58.200 0.031 0.000 1.024 109 S CB -0.950 62.298 63.200 0.080 0.000 0.861 109 S HN 0.635 nan 8.310 nan 0.000 0.456 110 A N 1.389 124.205 122.820 -0.006 0.000 1.968 110 A HA 0.358 4.679 4.320 0.001 0.000 0.217 110 A C 2.339 179.981 177.584 0.096 0.000 1.169 110 A CA 1.298 53.354 52.037 0.032 0.000 0.638 110 A CB -0.922 18.194 19.000 0.193 0.000 0.812 110 A HN 0.520 nan 8.150 nan 0.000 0.446 111 A N 0.039 122.888 122.820 0.048 0.000 1.873 111 A HA -0.122 4.198 4.320 0.001 0.000 0.215 111 A C 2.117 179.707 177.584 0.011 0.000 1.186 111 A CA 1.619 53.703 52.037 0.077 0.000 0.616 111 A CB -0.399 18.593 19.000 -0.012 0.000 0.823 111 A HN 0.352 nan 8.150 nan 0.000 0.442 112 K N -0.280 120.039 120.400 -0.135 0.000 2.044 112 K HA -0.156 4.164 4.320 0.001 0.000 0.210 112 K C 1.853 178.411 176.600 -0.069 0.000 1.049 112 K CA 1.720 57.928 56.287 -0.132 0.000 0.927 112 K CB -0.536 31.849 32.500 -0.193 0.000 0.713 112 K HN 0.608 nan 8.250 nan 0.000 0.443 113 I N -0.192 120.305 120.570 -0.121 0.000 2.394 113 I HA -0.229 3.941 4.170 0.001 0.000 0.251 113 I C 1.657 177.668 176.117 -0.176 0.000 1.136 113 I CA 1.079 62.261 61.300 -0.197 0.000 1.425 113 I CB -0.159 37.636 38.000 -0.342 0.000 1.079 113 I HN -0.005 nan 8.210 nan 0.000 0.425 114 F N -0.089 119.907 119.950 0.077 0.000 2.789 114 F HA 0.040 4.567 4.527 0.001 0.000 0.300 114 F C 2.470 178.316 175.800 0.078 0.000 1.132 114 F CA 0.328 58.392 58.000 0.106 0.000 1.404 114 F CB -0.434 38.645 39.000 0.132 0.000 1.114 114 F HN -0.100 nan 8.300 nan 0.000 0.584 115 S N -0.921 114.885 115.700 0.177 0.000 2.356 115 S HA -0.099 4.371 4.470 0.001 0.000 0.219 115 S C 1.011 175.663 174.600 0.085 0.000 1.036 115 S CA 0.433 58.699 58.200 0.110 0.000 0.965 115 S CB -0.468 62.764 63.200 0.054 0.000 0.864 115 S HN 0.259 nan 8.310 nan 0.000 0.471 116 S N 3.016 118.750 115.700 0.057 0.000 3.332 116 S HA -0.061 4.410 4.470 0.001 0.000 0.395 116 S C -1.839 172.803 174.600 0.069 0.000 1.180 116 S CA -0.652 57.577 58.200 0.049 0.000 0.985 116 S CB 0.439 63.656 63.200 0.028 0.000 0.694 116 S HN 0.073 nan 8.310 nan 0.000 0.502 117 P HA -0.066 nan 4.420 nan 0.000 0.220 117 P C 1.360 178.699 177.300 0.065 0.000 1.152 117 P CA 0.834 63.971 63.100 0.061 0.000 0.812 117 P CB 0.007 31.734 31.700 0.045 0.000 0.792 118 E N -0.018 120.219 120.200 0.061 0.000 2.427 118 E HA -0.039 4.312 4.350 0.001 0.000 0.196 118 E C 1.546 178.197 176.600 0.085 0.000 1.028 118 E CA 0.812 57.250 56.400 0.062 0.000 0.864 118 E CB -0.980 28.751 29.700 0.052 0.000 0.813 118 E HN 0.093 nan 8.360 nan 0.000 0.514 119 V N 1.898 121.875 119.914 0.105 0.000 2.300 119 V HA -0.060 4.060 4.120 0.001 0.000 0.241 119 V C 2.696 178.899 176.094 0.182 0.000 1.034 119 V CA 1.583 63.976 62.300 0.155 0.000 1.021 119 V CB -0.847 31.069 31.823 0.155 0.000 0.662 119 V HN 0.391 nan 8.190 nan 0.000 0.458 120 A N 0.298 123.223 122.820 0.175 0.000 1.958 120 A HA -0.257 4.063 4.320 0.001 0.000 0.221 120 A C 2.354 180.008 177.584 0.117 0.000 1.178 120 A CA 2.581 54.718 52.037 0.167 0.000 0.642 120 A CB -0.849 18.233 19.000 0.136 0.000 0.816 120 A HN 0.619 nan 8.150 nan 0.000 0.453 121 A N -0.996 121.877 122.820 0.088 0.000 1.930 121 A HA -0.111 4.209 4.320 0.001 0.000 0.217 121 A C 1.916 179.522 177.584 0.038 0.000 1.175 121 A CA 1.475 53.546 52.037 0.055 0.000 0.627 121 A CB -0.371 18.656 19.000 0.044 0.000 0.815 121 A HN 0.476 nan 8.150 nan 0.000 0.443 122 E N -0.312 119.919 120.200 0.052 0.000 2.409 122 E HA -0.088 4.263 4.350 0.001 0.000 0.198 122 E C -0.193 176.399 176.600 -0.012 0.000 1.024 122 E CA 0.288 56.701 56.400 0.022 0.000 0.861 122 E CB -0.190 29.544 29.700 0.057 0.000 0.788 122 E HN 0.647 nan 8.360 nan 0.000 0.521 123 E N 1.030 121.259 120.200 0.047 0.000 2.369 123 E HA -0.164 4.186 4.350 0.001 0.000 0.165 123 E C -2.427 174.181 176.600 0.012 0.000 1.622 123 E CA -0.235 56.197 56.400 0.054 0.000 0.660 123 E CB -0.234 29.465 29.700 -0.003 0.000 1.085 123 E HN 0.109 nan 8.360 nan 0.000 0.346 124 P HA 0.196 nan 4.420 nan 0.000 0.277 124 P C -0.672 176.752 177.300 0.207 0.000 1.240 124 P CA -0.097 63.049 63.100 0.076 0.000 0.798 124 P CB 0.466 32.375 31.700 0.349 0.000 0.979 125 W N 1.951 123.029 121.300 -0.370 0.000 2.683 125 W HA 0.380 5.040 4.660 0.001 0.000 0.329 125 W C -1.009 175.249 176.519 -0.434 0.000 1.037 125 W CA -0.091 57.089 57.345 -0.275 0.000 1.232 125 W CB 0.856 30.196 29.460 -0.201 0.000 1.390 125 W HN 0.276 nan 8.180 nan 0.000 0.465 126 Y N 1.553 121.952 120.300 0.165 0.000 2.364 126 Y HA 0.667 5.217 4.550 0.001 0.000 0.340 126 Y C 0.813 176.677 175.900 -0.060 0.000 0.975 126 Y CA -1.314 56.833 58.100 0.078 0.000 1.089 126 Y CB 1.866 40.364 38.460 0.064 0.000 1.192 126 Y HN 0.477 nan 8.280 nan 0.000 0.454 127 G N 3.276 112.097 108.800 0.034 0.000 2.422 127 G HA2 0.562 4.522 3.960 0.001 0.000 0.317 127 G HA3 0.562 4.522 3.960 0.001 0.000 0.317 127 G C -1.347 173.538 174.900 -0.026 0.000 1.210 127 G CA -0.628 44.440 45.100 -0.054 0.000 0.930 127 G HN 0.679 nan 8.290 nan 0.000 0.468 128 I N -0.054 120.489 120.570 -0.046 0.000 2.433 128 I HA 0.609 4.779 4.170 0.001 0.000 0.292 128 I C -0.454 175.573 176.117 -0.150 0.000 1.001 128 I CA -0.933 60.313 61.300 -0.090 0.000 1.119 128 I CB 2.002 39.920 38.000 -0.136 0.000 1.289 128 I HN 0.446 nan 8.210 nan 0.000 0.438 129 E N 5.568 125.673 120.200 -0.159 0.000 2.028 129 E HA 0.244 4.594 4.350 0.001 0.000 0.266 129 E C -0.939 175.452 176.600 -0.348 0.000 0.962 129 E CA -0.686 55.581 56.400 -0.220 0.000 0.784 129 E CB 0.967 30.587 29.700 -0.134 0.000 1.114 129 E HN 0.543 nan 8.360 nan 0.000 0.414 130 Q N 2.979 122.446 119.800 -0.555 0.000 2.281 130 Q HA 0.050 4.390 4.340 0.001 0.000 0.267 130 Q C -0.798 175.012 176.000 -0.317 0.000 1.053 130 Q CA 0.531 55.986 55.803 -0.581 0.000 0.905 130 Q CB 0.441 28.512 28.738 -1.113 0.000 1.195 130 Q HN 0.387 nan 8.270 nan 0.000 0.398 131 E N 2.892 123.001 120.200 -0.151 0.000 2.250 131 E HA 0.556 4.907 4.350 0.001 0.000 0.269 131 E C -1.218 175.468 176.600 0.144 0.000 1.018 131 E CA -0.697 55.658 56.400 -0.075 0.000 0.873 131 E CB 1.085 30.691 29.700 -0.156 0.000 1.134 131 E HN 0.636 nan 8.360 nan 0.000 0.403 132 Y N -2.758 117.519 120.300 -0.037 0.000 2.677 132 Y HA 0.519 5.070 4.550 0.001 0.000 0.334 132 Y C -1.217 174.620 175.900 -0.105 0.000 1.196 132 Y CA -1.191 56.847 58.100 -0.103 0.000 1.059 132 Y CB 1.100 39.455 38.460 -0.175 0.000 1.315 132 Y HN 0.229 nan 8.280 nan 0.000 0.455 133 T N 3.220 117.704 114.554 -0.115 0.000 2.841 133 T HA 0.591 4.941 4.350 0.001 0.000 0.283 133 T C -0.744 173.880 174.700 -0.126 0.000 1.000 133 T CA -0.704 61.290 62.100 -0.176 0.000 0.977 133 T CB 1.315 70.032 68.868 -0.251 0.000 0.979 133 T HN 0.627 nan 8.240 nan 0.000 0.446 134 L N 3.473 124.643 121.223 -0.089 0.000 2.307 134 L HA 0.618 4.958 4.340 0.001 0.000 0.282 134 L C -0.577 176.182 176.870 -0.185 0.000 1.051 134 L CA -0.810 53.990 54.840 -0.068 0.000 0.804 134 L CB 0.864 42.953 42.059 0.049 0.000 1.197 134 L HN 0.381 nan 8.230 nan 0.000 0.431 135 L N 2.618 123.735 121.223 -0.175 0.000 2.370 135 L HA 0.424 4.764 4.340 0.001 0.000 0.266 135 L C -0.382 176.406 176.870 -0.137 0.000 1.002 135 L CA -0.813 53.901 54.840 -0.209 0.000 0.818 135 L CB 2.200 44.138 42.059 -0.203 0.000 1.325 135 L HN 0.560 nan 8.230 nan 0.000 0.418 136 Q N 2.291 122.019 119.800 -0.120 0.000 2.337 136 Q HA 0.090 4.431 4.340 0.001 0.000 0.270 136 Q C -0.278 175.688 176.000 -0.057 0.000 1.002 136 Q CA 0.198 55.961 55.803 -0.067 0.000 0.888 136 Q CB 1.020 29.738 28.738 -0.032 0.000 1.222 136 Q HN 0.274 nan 8.270 nan 0.000 0.400 137 K N 2.581 122.949 120.400 -0.053 0.000 2.382 137 K HA -0.115 4.205 4.320 0.001 0.000 0.275 137 K C -0.372 176.203 176.600 -0.042 0.000 1.009 137 K CA 0.251 56.507 56.287 -0.051 0.000 0.970 137 K CB 0.500 32.970 32.500 -0.050 0.000 0.934 137 K HN 0.677 nan 8.250 nan 0.000 0.479 138 D N 0.378 120.754 120.400 -0.041 0.000 3.507 138 D HA -0.244 4.396 4.640 0.001 0.000 0.208 138 D C 1.171 177.449 176.300 -0.035 0.000 1.223 138 D CA 2.641 56.618 54.000 -0.037 0.000 2.248 138 D CB -1.236 39.542 40.800 -0.037 0.000 1.247 138 D HN 0.802 nan 8.370 nan 0.000 0.475 139 T N -1.590 112.946 114.554 -0.031 0.000 3.023 139 T HA 0.004 4.354 4.350 0.001 0.000 0.266 139 T C 0.917 175.622 174.700 0.009 0.000 1.093 139 T CA 1.629 63.710 62.100 -0.030 0.000 1.129 139 T CB -0.066 68.783 68.868 -0.032 0.000 0.899 139 T HN 0.272 nan 8.240 nan 0.000 0.491 140 N N 0.010 118.713 118.700 0.005 0.000 2.741 140 N HA -0.127 4.613 4.740 0.001 0.000 0.250 140 N C -0.827 174.714 175.510 0.052 0.000 1.115 140 N CA 0.837 53.887 53.050 -0.000 0.000 0.724 140 N CB -1.672 36.811 38.487 -0.007 0.000 1.090 140 N HN 0.772 nan 8.380 nan 0.000 0.558 141 W N 0.589 121.745 121.300 -0.240 0.000 2.469 141 W HA 0.367 5.027 4.660 0.000 0.000 0.320 141 W C -2.215 174.038 176.519 -0.444 0.000 1.086 141 W CA -1.971 55.172 57.345 -0.336 0.000 1.211 141 W CB 1.269 30.582 29.460 -0.246 0.000 1.298 141 W HN -0.128 nan 8.180 nan 0.000 0.525 142 P HA -0.114 nan 4.420 nan 0.000 0.264 142 P C 0.070 176.933 177.300 -0.727 0.000 1.179 142 P CA 0.564 62.951 63.100 -1.189 0.000 0.763 142 P CB 0.460 30.649 31.700 -2.518 0.000 0.806 143 L N 2.777 123.753 121.223 -0.412 0.000 2.525 143 L HA 0.032 4.372 4.340 0.001 0.000 0.278 143 L C 1.617 178.312 176.870 -0.292 0.000 1.218 143 L CA 1.357 56.069 54.840 -0.213 0.000 0.878 143 L CB -0.559 41.468 42.059 -0.053 0.000 1.127 143 L HN 0.837 nan 8.230 nan 0.000 0.492 144 G N 2.538 111.094 108.800 -0.407 0.000 2.205 144 G HA2 -0.278 3.682 3.960 0.001 0.000 0.261 144 G HA3 -0.278 3.682 3.960 0.001 0.000 0.261 144 G C -0.357 174.177 174.900 -0.609 0.000 0.980 144 G CA -0.065 44.425 45.100 -1.018 0.000 0.632 144 G HN 0.558 nan 8.290 nan 0.000 0.533 145 W N 2.425 123.388 121.300 -0.563 0.000 2.316 145 W HA 0.582 5.242 4.660 0.001 0.000 0.321 145 W C -1.488 174.972 176.519 -0.098 0.000 1.203 145 W CA -2.410 54.733 57.345 -0.338 0.000 1.214 145 W CB 0.322 29.480 29.460 -0.502 0.000 1.169 145 W HN 0.011 nan 8.180 nan 0.000 0.561 146 P HA 0.216 nan 4.420 nan 0.000 0.275 146 P C -0.440 176.961 177.300 0.168 0.000 1.228 146 P CA -0.212 62.961 63.100 0.120 0.000 0.786 146 P CB 0.967 32.699 31.700 0.053 0.000 0.927 147 I N 0.821 121.397 120.570 0.010 0.000 2.556 147 I HA 0.279 4.449 4.170 0.001 0.000 0.284 147 I C 1.568 177.475 176.117 -0.350 0.000 1.114 147 I CA 0.408 61.578 61.300 -0.216 0.000 1.418 147 I CB -0.755 37.138 38.000 -0.179 0.000 1.394 147 I HN 0.669 nan 8.210 nan 0.000 0.552 148 G N 3.695 112.046 108.800 -0.747 0.000 2.338 148 G HA2 0.087 4.047 3.960 0.001 0.000 0.296 148 G HA3 0.087 4.047 3.960 0.001 0.000 0.296 148 G C 0.184 174.884 174.900 -0.333 0.000 1.040 148 G CA 0.103 44.839 45.100 -0.607 0.000 1.004 148 G HN 1.371 nan 8.290 nan 0.000 0.509 149 G N -1.811 106.817 108.800 -0.286 0.000 2.506 149 G HA2 0.741 4.701 3.960 0.001 0.000 0.292 149 G HA3 0.741 4.701 3.960 0.001 0.000 0.292 149 G C -1.136 173.659 174.900 -0.175 0.000 1.425 149 G CA -0.849 44.179 45.100 -0.120 0.000 0.788 149 G HN 0.609 nan 8.290 nan 0.000 0.490 150 F N 0.447 120.487 119.950 0.150 0.000 2.593 150 F HA 0.724 5.252 4.527 0.001 0.000 0.320 150 F C -1.708 173.936 175.800 -0.261 0.000 1.060 150 F CA -1.603 56.304 58.000 -0.153 0.000 0.940 150 F CB 2.339 41.353 39.000 0.023 0.000 1.268 150 F HN 0.346 nan 8.300 nan 0.000 0.475 151 P HA 0.292 nan 4.420 nan 0.000 0.293 151 P C -0.206 177.154 177.300 0.099 0.000 1.304 151 P CA -0.385 62.602 63.100 -0.189 0.000 0.767 151 P CB 0.399 31.841 31.700 -0.430 0.000 1.247 152 G N 0.401 109.328 108.800 0.213 0.000 2.670 152 G HA2 0.217 4.178 3.960 0.001 0.000 0.233 152 G HA3 0.217 4.178 3.960 0.001 0.000 0.233 152 G C -2.326 172.788 174.900 0.357 0.000 1.251 152 G CA -0.451 44.793 45.100 0.240 0.000 0.849 152 G HN 0.370 nan 8.290 nan 0.000 0.588 153 P HA 0.106 nan 4.420 nan 0.000 0.272 153 P C 0.151 177.585 177.300 0.223 0.000 1.230 153 P CA -0.339 62.807 63.100 0.077 0.000 0.788 153 P CB 0.499 32.151 31.700 -0.080 0.000 0.949 154 Q N 0.036 119.936 119.800 0.168 0.000 2.394 154 Q HA 0.244 4.584 4.340 0.001 0.000 0.303 154 Q C 1.143 177.219 176.000 0.126 0.000 1.117 154 Q CA 1.730 57.722 55.803 0.315 0.000 0.966 154 Q CB -0.138 28.714 28.738 0.190 0.000 1.275 154 Q HN 0.841 nan 8.270 nan 0.000 0.429 155 G N 1.540 110.402 108.800 0.103 0.000 4.025 155 G HA2 -0.154 3.807 3.960 0.001 0.000 0.195 155 G HA3 -0.154 3.807 3.960 0.001 0.000 0.195 155 G C -1.666 173.162 174.900 -0.119 0.000 1.546 155 G CA 0.027 45.110 45.100 -0.029 0.000 1.007 155 G HN 0.643 nan 8.290 nan 0.000 0.388 156 P HA 0.241 nan 4.420 nan 0.000 0.245 156 P C 0.735 177.823 177.300 -0.353 0.000 1.212 156 P CA 0.618 63.485 63.100 -0.387 0.000 0.774 156 P CB -0.152 31.248 31.700 -0.500 0.000 0.999 157 Y N -1.475 118.831 120.300 0.010 0.000 2.389 157 Y HA 0.042 4.593 4.550 0.001 0.000 0.292 157 Y C 1.371 177.216 175.900 -0.091 0.000 1.117 157 Y CA -0.551 57.513 58.100 -0.059 0.000 1.195 157 Y CB -0.808 37.636 38.460 -0.026 0.000 1.076 157 Y HN -0.191 nan 8.280 nan 0.000 0.548 158 Y N 1.206 121.512 120.300 0.010 0.000 2.804 158 Y HA -0.020 4.530 4.550 0.001 0.000 0.338 158 Y C 0.754 176.613 175.900 -0.069 0.000 1.252 158 Y CA -0.630 57.438 58.100 -0.053 0.000 1.576 158 Y CB -0.165 38.284 38.460 -0.018 0.000 1.223 158 Y HN 0.397 nan 8.280 nan 0.000 0.536 159 C N 3.834 122.785 119.300 -0.582 0.000 4.331 159 C HA -0.212 4.249 4.460 0.001 0.000 0.293 159 C C 1.294 176.177 174.990 -0.179 0.000 1.436 159 C CA 0.503 59.261 59.018 -0.433 0.000 1.993 159 C CB -2.435 24.988 27.740 -0.528 0.000 1.266 159 C HN 1.252 nan 8.230 nan 0.000 0.795 160 G N -0.398 108.314 108.800 -0.146 0.000 2.580 160 G HA2 0.710 4.671 3.960 0.001 0.000 0.278 160 G HA3 0.710 4.671 3.960 0.001 0.000 0.278 160 G C -0.508 174.361 174.900 -0.052 0.000 1.212 160 G CA -0.084 44.965 45.100 -0.084 0.000 0.939 160 G HN 1.139 nan 8.290 nan 0.000 0.513 161 I N -3.295 117.252 120.570 -0.038 0.000 2.769 161 I HA 0.902 5.072 4.170 0.001 0.000 0.298 161 I C 0.069 176.170 176.117 -0.027 0.000 1.128 161 I CA -0.831 60.462 61.300 -0.012 0.000 1.031 161 I CB 2.271 40.274 38.000 0.005 0.000 1.235 161 I HN 1.332 nan 8.210 nan 0.000 0.423 162 G N 2.365 111.155 108.800 -0.017 0.000 2.428 162 G HA2 0.328 4.289 3.960 0.001 0.000 0.681 162 G HA3 0.328 4.289 3.960 0.001 0.000 0.681 162 G C 0.035 174.920 174.900 -0.025 0.000 1.340 162 G CA -0.246 44.846 45.100 -0.014 0.000 0.915 162 G HN 1.329 nan 8.290 nan 0.000 0.645 163 A N -0.233 122.596 122.820 0.015 0.000 2.015 163 A HA 0.150 4.470 4.320 0.001 0.000 0.219 163 A C 1.924 179.553 177.584 0.075 0.000 1.163 163 A CA 2.367 54.438 52.037 0.055 0.000 0.646 163 A CB -0.361 18.691 19.000 0.087 0.000 0.806 163 A HN 1.031 nan 8.150 nan 0.000 0.448 164 E N 0.119 120.350 120.200 0.052 0.000 2.442 164 E HA 0.016 4.367 4.350 0.001 0.000 0.195 164 E C 1.378 177.994 176.600 0.027 0.000 1.030 164 E CA 0.967 57.445 56.400 0.130 0.000 0.869 164 E CB 0.010 29.777 29.700 0.112 0.000 0.857 164 E HN 0.673 nan 8.360 nan 0.000 0.505 165 K N -0.313 119.973 120.400 -0.190 0.000 2.399 165 K HA 0.242 4.562 4.320 0.001 0.000 0.196 165 K C 0.354 176.653 176.600 -0.503 0.000 1.103 165 K CA 0.135 56.312 56.287 -0.183 0.000 0.986 165 K CB 0.980 33.408 32.500 -0.120 0.000 0.952 165 K HN -0.084 nan 8.250 nan 0.000 0.541 166 S N 1.291 116.580 115.700 -0.685 0.000 2.664 166 S HA 0.433 4.903 4.470 0.001 0.000 0.262 166 S C -1.414 173.050 174.600 -0.227 0.000 1.229 166 S CA -0.792 57.188 58.200 -0.366 0.000 1.151 166 S CB 0.032 63.206 63.200 -0.043 0.000 1.054 166 S HN 0.066 nan 8.310 nan 0.000 0.483 167 F N 2.512 122.651 119.950 0.315 0.000 2.371 167 F HA 0.596 5.123 4.527 0.000 0.000 0.363 167 F C 1.403 177.435 175.800 0.386 0.000 1.122 167 F CA -0.586 57.585 58.000 0.284 0.000 1.129 167 F CB 1.193 40.301 39.000 0.180 0.000 1.173 167 F HN 0.741 nan 8.300 nan 0.000 0.489 168 G N 2.433 111.441 108.800 0.346 0.000 2.140 168 G HA2 -0.295 3.666 3.960 0.001 0.000 0.211 168 G HA3 -0.295 3.666 3.960 0.001 0.000 0.211 168 G C 1.344 176.132 174.900 -0.187 0.000 1.013 168 G CA 0.188 45.353 45.100 0.108 0.000 0.705 168 G HN 0.679 nan 8.290 nan 0.000 0.508 169 R N -0.040 120.386 120.500 -0.124 0.000 2.105 169 R HA -0.130 4.211 4.340 0.001 0.000 0.239 169 R C 2.108 178.262 176.300 -0.243 0.000 1.135 169 R CA 2.074 57.983 56.100 -0.319 0.000 0.967 169 R CB -0.296 29.977 30.300 -0.046 0.000 0.861 169 R HN 0.408 nan 8.270 nan 0.000 0.442 170 D N 0.410 120.739 120.400 -0.119 0.000 2.204 170 D HA -0.237 4.403 4.640 0.001 0.000 0.189 170 D C 1.779 178.014 176.300 -0.109 0.000 1.006 170 D CA 1.911 55.861 54.000 -0.082 0.000 0.855 170 D CB -0.225 40.549 40.800 -0.043 0.000 0.946 170 D HN 0.292 nan 8.370 nan 0.000 0.448 171 I N -0.239 120.245 120.570 -0.145 0.000 2.179 171 I HA -0.241 3.929 4.170 0.001 0.000 0.242 171 I C 2.463 178.491 176.117 -0.148 0.000 1.088 171 I CA 0.538 61.759 61.300 -0.131 0.000 1.357 171 I CB -0.238 37.681 38.000 -0.135 0.000 1.051 171 I HN -0.066 nan 8.210 nan 0.000 0.409 172 V N 0.777 120.507 119.914 -0.306 0.000 2.233 172 V HA -0.347 3.773 4.120 0.001 0.000 0.247 172 V C 2.174 178.231 176.094 -0.062 0.000 1.050 172 V CA 2.258 64.394 62.300 -0.274 0.000 1.010 172 V CB -0.656 30.738 31.823 -0.715 0.000 0.637 172 V HN 0.400 nan 8.190 nan 0.000 0.444 173 D N -0.046 120.307 120.400 -0.079 0.000 2.123 173 D HA -0.149 4.492 4.640 0.001 0.000 0.196 173 D C 2.198 178.517 176.300 0.031 0.000 0.992 173 D CA 1.685 55.701 54.000 0.027 0.000 0.833 173 D CB -0.427 40.366 40.800 -0.011 0.000 0.954 173 D HN 0.425 nan 8.370 nan 0.000 0.455 174 A N 0.443 123.257 122.820 -0.010 0.000 1.865 174 A HA -0.266 4.054 4.320 0.001 0.000 0.217 174 A C 2.150 179.730 177.584 -0.008 0.000 1.191 174 A CA 1.979 54.004 52.037 -0.020 0.000 0.623 174 A CB -1.089 17.899 19.000 -0.021 0.000 0.826 174 A HN 0.444 nan 8.150 nan 0.000 0.444 175 H N -2.233 116.786 119.070 -0.085 0.000 2.319 175 H HA -0.219 4.338 4.556 0.001 0.000 0.299 175 H C 1.978 177.261 175.328 -0.075 0.000 1.092 175 H CA 2.172 58.145 56.048 -0.126 0.000 1.302 175 H CB -0.429 29.220 29.762 -0.187 0.000 1.373 175 H HN 0.693 nan 8.280 nan 0.000 0.497 176 Y N 1.468 121.675 120.300 -0.156 0.000 2.053 176 Y HA -0.292 4.259 4.550 0.001 0.000 0.277 176 Y C 2.807 178.592 175.900 -0.191 0.000 1.159 176 Y CA 1.646 59.643 58.100 -0.171 0.000 1.125 176 Y CB 0.070 38.497 38.460 -0.054 0.000 0.969 176 Y HN 0.192 nan 8.280 nan 0.000 0.492 177 K N -0.007 120.377 120.400 -0.028 0.000 2.026 177 K HA -0.200 4.121 4.320 0.001 0.000 0.208 177 K C 2.296 178.831 176.600 -0.109 0.000 1.048 177 K CA 0.913 57.129 56.287 -0.118 0.000 0.929 177 K CB -0.393 32.030 32.500 -0.128 0.000 0.713 177 K HN 0.390 nan 8.250 nan 0.000 0.439 178 A N 1.491 124.204 122.820 -0.178 0.000 1.869 178 A HA -0.277 4.044 4.320 0.001 0.000 0.218 178 A C 2.525 179.990 177.584 -0.199 0.000 1.203 178 A CA 2.016 53.898 52.037 -0.259 0.000 0.638 178 A CB -1.299 17.491 19.000 -0.351 0.000 0.831 178 A HN 0.459 nan 8.150 nan 0.000 0.450 179 C N -1.027 118.090 119.300 -0.305 0.000 2.393 179 C HA -0.123 4.337 4.460 0.001 0.000 0.276 179 C C 2.679 177.613 174.990 -0.094 0.000 1.215 179 C CA 1.157 60.007 59.018 -0.280 0.000 1.743 179 C CB -1.663 25.796 27.740 -0.468 0.000 2.044 179 C HN 0.645 nan 8.230 nan 0.000 0.464 180 L N -0.586 120.615 121.223 -0.037 0.000 2.013 180 L HA -0.250 4.090 4.340 0.001 0.000 0.212 180 L C 2.495 179.379 176.870 0.023 0.000 1.073 180 L CA 2.304 57.146 54.840 0.003 0.000 0.753 180 L CB -0.872 41.177 42.059 -0.018 0.000 0.890 180 L HN 0.489 nan 8.230 nan 0.000 0.432 181 Y N 0.452 120.694 120.300 -0.096 0.000 2.128 181 Y HA -0.323 4.228 4.550 0.000 0.000 0.284 181 Y C 2.466 178.337 175.900 -0.048 0.000 1.154 181 Y CA 1.573 59.624 58.100 -0.081 0.000 1.149 181 Y CB -0.240 38.153 38.460 -0.111 0.000 0.976 181 Y HN 0.126 nan 8.280 nan 0.000 0.505 182 A N -0.088 122.844 122.820 0.186 0.000 1.978 182 A HA 0.049 4.370 4.320 0.001 0.000 0.220 182 A C 2.037 179.712 177.584 0.152 0.000 1.170 182 A CA 1.828 53.959 52.037 0.156 0.000 0.636 182 A CB -1.430 17.622 19.000 0.088 0.000 0.810 182 A HN 1.178 nan 8.150 nan 0.000 0.448 183 G N -2.154 106.706 108.800 0.100 0.000 2.154 183 G HA2 -0.124 3.836 3.960 0.001 0.000 0.186 183 G HA3 -0.124 3.836 3.960 0.001 0.000 0.186 183 G C -0.031 174.993 174.900 0.205 0.000 1.000 183 G CA -0.087 45.084 45.100 0.119 0.000 0.664 183 G HN 0.328 nan 8.290 nan 0.000 0.513 184 I N 1.326 121.976 120.570 0.132 0.000 2.556 184 I HA 0.093 4.264 4.170 0.001 0.000 0.284 184 I C 0.786 176.923 176.117 0.033 0.000 1.114 184 I CA -0.376 60.956 61.300 0.053 0.000 1.418 184 I CB 0.691 38.610 38.000 -0.136 0.000 1.394 184 I HN 0.187 nan 8.210 nan 0.000 0.552 185 N N 6.878 125.602 118.700 0.039 0.000 2.671 185 N HA 0.146 4.886 4.740 0.001 0.000 0.274 185 N C -0.520 174.995 175.510 0.008 0.000 1.188 185 N CA 0.009 53.065 53.050 0.009 0.000 1.065 185 N CB -0.094 38.379 38.487 -0.023 0.000 1.415 185 N HN 0.563 nan 8.380 nan 0.000 0.511 186 I N 1.896 122.481 120.570 0.025 0.000 2.365 186 I HA 0.163 4.334 4.170 0.001 0.000 0.291 186 I C 1.127 177.284 176.117 0.067 0.000 1.004 186 I CA -0.091 61.230 61.300 0.036 0.000 1.311 186 I CB 0.970 38.966 38.000 -0.007 0.000 1.401 186 I HN 0.557 nan 8.210 nan 0.000 0.491 187 S N 4.739 120.460 115.700 0.035 0.000 2.502 187 S HA 0.535 5.005 4.470 0.001 0.000 0.215 187 S C 0.488 175.116 174.600 0.047 0.000 1.009 187 S CA 0.236 58.460 58.200 0.039 0.000 0.908 187 S CB 0.304 63.505 63.200 0.001 0.000 0.801 187 S HN 1.010 nan 8.310 nan 0.000 0.505 188 G N 0.790 109.551 108.800 -0.065 0.000 2.340 188 G HA2 0.428 4.389 3.960 0.001 0.000 0.300 188 G HA3 0.428 4.389 3.960 0.001 0.000 0.300 188 G C -1.390 173.383 174.900 -0.212 0.000 1.488 188 G CA -0.521 44.506 45.100 -0.120 0.000 0.878 188 G HN 0.842 nan 8.290 nan 0.000 0.618 189 I N -1.717 118.750 120.570 -0.173 0.000 3.239 189 I HA 1.000 5.171 4.170 0.001 0.000 0.314 189 I C -0.865 175.292 176.117 0.066 0.000 1.126 189 I CA -1.469 59.809 61.300 -0.037 0.000 0.973 189 I CB 2.864 40.810 38.000 -0.090 0.000 1.252 189 I HN 0.998 nan 8.210 nan 0.000 0.463 190 N N 0.049 118.836 118.700 0.145 0.000 3.340 190 N HA 0.425 5.166 4.740 0.001 0.000 0.234 190 N C -0.904 174.640 175.510 0.057 0.000 1.196 190 N CA -0.836 52.257 53.050 0.073 0.000 0.958 190 N CB 1.057 39.496 38.487 -0.081 0.000 1.608 190 N HN 1.010 nan 8.380 nan 0.000 0.515 191 G N 0.521 109.211 108.800 -0.183 0.000 2.343 191 G HA2 0.268 4.229 3.960 0.001 0.000 0.254 191 G HA3 0.268 4.229 3.960 0.001 0.000 0.254 191 G C -0.240 174.326 174.900 -0.557 0.000 1.277 191 G CA -0.069 44.568 45.100 -0.771 0.000 0.909 191 G HN 0.556 nan 8.290 nan 0.000 0.502 192 E N 0.999 120.887 120.200 -0.519 0.000 2.561 192 E HA 0.193 4.543 4.350 0.001 0.000 0.254 192 E C 1.713 178.296 176.600 -0.029 0.000 1.213 192 E CA -0.763 55.532 56.400 -0.175 0.000 0.995 192 E CB 1.430 31.031 29.700 -0.165 0.000 1.233 192 E HN 0.119 nan 8.360 nan 0.000 0.556 193 V N 0.572 120.566 119.914 0.135 0.000 2.358 193 V HA -0.113 4.007 4.120 0.001 0.000 0.246 193 V C 1.555 177.769 176.094 0.201 0.000 1.047 193 V CA 1.231 63.652 62.300 0.202 0.000 1.035 193 V CB -0.210 31.705 31.823 0.152 0.000 0.658 193 V HN 0.525 nan 8.190 nan 0.000 0.452 194 M N 3.142 122.809 119.600 0.111 0.000 2.146 194 M HA 0.299 4.780 4.480 0.001 0.000 0.357 194 M C -2.498 173.773 176.300 -0.048 0.000 1.261 194 M CA -1.867 53.514 55.300 0.135 0.000 1.106 194 M CB 1.497 34.175 32.600 0.131 0.000 1.612 194 M HN -0.007 nan 8.290 nan 0.000 0.470 195 P HA 0.071 nan 4.420 nan 0.000 0.263 195 P C 0.450 177.813 177.300 0.105 0.000 1.195 195 P CA 1.071 63.993 63.100 -0.297 0.000 0.762 195 P CB 0.348 31.588 31.700 -0.768 0.000 0.799 196 G N 1.767 110.612 108.800 0.076 0.000 2.176 196 G HA2 -0.215 3.745 3.960 0.001 0.000 0.232 196 G HA3 -0.215 3.745 3.960 0.001 0.000 0.232 196 G C -0.053 174.784 174.900 -0.106 0.000 0.986 196 G CA -0.138 45.005 45.100 0.072 0.000 0.643 196 G HN 0.684 nan 8.290 nan 0.000 0.522 197 Q N -0.768 118.837 119.800 -0.325 0.000 2.309 197 Q HA 0.664 5.004 4.340 0.001 0.000 0.264 197 Q C -0.933 174.675 176.000 -0.653 0.000 1.008 197 Q CA -1.031 54.549 55.803 -0.372 0.000 0.853 197 Q CB 1.314 29.895 28.738 -0.262 0.000 1.314 197 Q HN 0.321 nan 8.270 nan 0.000 0.448 198 W N 1.028 121.970 121.300 -0.597 0.000 3.047 198 W HA 0.489 5.150 4.660 0.001 0.000 0.341 198 W C -0.818 175.323 176.519 -0.631 0.000 1.225 198 W CA -0.549 56.438 57.345 -0.596 0.000 1.150 198 W CB 1.795 30.903 29.460 -0.587 0.000 1.470 198 W HN 0.574 nan 8.180 nan 0.000 0.578 199 E N 1.122 121.366 120.200 0.074 0.000 2.340 199 E HA 0.620 4.970 4.350 0.001 0.000 0.273 199 E C -1.710 175.057 176.600 0.278 0.000 0.891 199 E CA -0.816 55.631 56.400 0.078 0.000 0.757 199 E CB 2.039 31.733 29.700 -0.010 0.000 1.231 199 E HN 0.281 nan 8.360 nan 0.000 0.439 200 F N 0.289 120.333 119.950 0.158 0.000 2.601 200 F HA 0.580 5.108 4.527 0.001 0.000 0.309 200 F C -1.455 174.342 175.800 -0.005 0.000 1.089 200 F CA -0.916 57.109 58.000 0.041 0.000 0.940 200 F CB 1.356 40.399 39.000 0.072 0.000 1.273 200 F HN 0.207 nan 8.300 nan 0.000 0.450 201 Q N 2.006 121.889 119.800 0.140 0.000 2.322 201 Q HA 0.592 4.932 4.340 0.001 0.000 0.265 201 Q C -1.052 175.029 176.000 0.134 0.000 0.985 201 Q CA -0.926 54.899 55.803 0.036 0.000 0.849 201 Q CB 2.403 31.136 28.738 -0.008 0.000 1.274 201 Q HN 0.675 nan 8.270 nan 0.000 0.449 202 V N 3.297 123.273 119.914 0.104 0.000 2.338 202 V HA 0.310 4.430 4.120 0.001 0.000 0.255 202 V C 0.915 177.003 176.094 -0.011 0.000 1.082 202 V CA -0.153 62.192 62.300 0.076 0.000 0.951 202 V CB 0.027 31.897 31.823 0.077 0.000 1.102 202 V HN 0.893 nan 8.190 nan 0.000 0.489 203 G N 7.286 116.070 108.800 -0.027 0.000 2.794 203 G HA2 0.116 4.077 3.960 0.001 0.000 0.249 203 G HA3 0.116 4.077 3.960 0.001 0.000 0.249 203 G C -2.169 172.638 174.900 -0.155 0.000 1.236 203 G CA -0.753 44.296 45.100 -0.085 0.000 0.880 203 G HN 0.586 nan 8.290 nan 0.000 0.586 204 P HA 0.078 nan 4.420 nan 0.000 0.256 204 P C -0.519 176.494 177.300 -0.478 0.000 1.189 204 P CA 0.490 63.336 63.100 -0.422 0.000 0.808 204 P CB 0.547 31.826 31.700 -0.702 0.000 0.793 205 S N 2.112 117.646 115.700 -0.276 0.000 2.513 205 S HA 0.409 4.880 4.470 0.001 0.000 0.299 205 S C -0.248 174.315 174.600 -0.062 0.000 1.087 205 S CA -0.797 57.294 58.200 -0.182 0.000 1.012 205 S CB 1.833 64.992 63.200 -0.068 0.000 1.044 205 S HN 0.395 nan 8.310 nan 0.000 0.485 206 V N 2.804 122.689 119.914 -0.047 0.000 2.406 206 V HA 0.784 4.904 4.120 0.001 0.000 0.272 206 V C 0.840 176.922 176.094 -0.021 0.000 1.043 206 V CA 0.844 63.196 62.300 0.086 0.000 0.915 206 V CB -0.132 31.781 31.823 0.150 0.000 0.988 206 V HN 1.252 nan 8.190 nan 0.000 0.466 207 G N 5.572 114.315 108.800 -0.094 0.000 2.651 207 G HA2 -0.390 3.571 3.960 0.001 0.000 0.315 207 G HA3 -0.390 3.571 3.960 0.001 0.000 0.315 207 G C 0.630 174.964 174.900 -0.943 0.000 1.258 207 G CA 1.015 45.531 45.100 -0.974 0.000 1.002 207 G HN 1.352 nan 8.290 nan 0.000 0.551 208 I N 2.115 122.307 120.570 -0.630 0.000 2.208 208 I HA -0.139 4.032 4.170 0.001 0.000 0.245 208 I C 3.197 179.327 176.117 0.022 0.000 1.097 208 I CA 2.883 64.112 61.300 -0.117 0.000 1.363 208 I CB -0.639 37.427 38.000 0.111 0.000 1.051 208 I HN 0.925 nan 8.210 nan 0.000 0.413 209 S N -1.312 114.388 115.700 -0.000 0.000 2.440 209 S HA -0.224 4.246 4.470 0.001 0.000 0.238 209 S C 2.195 176.828 174.600 0.055 0.000 1.010 209 S CA 1.520 59.762 58.200 0.070 0.000 0.972 209 S CB -1.058 62.170 63.200 0.047 0.000 0.774 209 S HN 0.545 nan 8.310 nan 0.000 0.501 210 S N 1.883 117.571 115.700 -0.021 0.000 2.344 210 S HA -0.001 4.469 4.470 0.001 0.000 0.217 210 S C 2.172 176.717 174.600 -0.091 0.000 1.033 210 S CA 1.584 59.754 58.200 -0.051 0.000 1.017 210 S CB -1.472 61.680 63.200 -0.080 0.000 0.941 210 S HN 0.760 nan 8.310 nan 0.000 0.430 211 G N 1.050 109.788 108.800 -0.103 0.000 2.513 211 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 211 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 211 G C 1.160 175.978 174.900 -0.137 0.000 1.160 211 G CA 1.495 46.444 45.100 -0.253 0.000 0.767 211 G HN 0.540 nan 8.290 nan 0.000 0.571 212 D N -0.031 120.495 120.400 0.209 0.000 2.097 212 D HA -0.060 4.581 4.640 0.001 0.000 0.195 212 D C 2.668 179.083 176.300 0.192 0.000 0.989 212 D CA 1.026 55.222 54.000 0.327 0.000 0.827 212 D CB -0.267 40.758 40.800 0.374 0.000 0.966 212 D HN 0.413 nan 8.370 nan 0.000 0.456 213 Q N -0.177 119.690 119.800 0.112 0.000 2.046 213 Q HA -0.078 4.262 4.340 0.001 0.000 0.200 213 Q C 2.323 178.273 176.000 -0.083 0.000 0.975 213 Q CA 0.767 56.564 55.803 -0.011 0.000 0.836 213 Q CB 0.031 28.793 28.738 0.039 0.000 0.896 213 Q HN 0.105 nan 8.270 nan 0.000 0.428 214 V N -0.366 119.481 119.914 -0.112 0.000 2.332 214 V HA -0.291 3.829 4.120 0.001 0.000 0.248 214 V C 1.637 177.575 176.094 -0.259 0.000 1.055 214 V CA 1.944 64.129 62.300 -0.193 0.000 1.038 214 V CB -0.644 30.969 31.823 -0.350 0.000 0.651 214 V HN 0.500 nan 8.190 nan 0.000 0.450 215 W N -0.401 120.790 121.300 -0.182 0.000 2.333 215 W HA -0.178 4.483 4.660 0.000 0.000 0.316 215 W C 2.445 178.916 176.519 -0.081 0.000 1.215 215 W CA 1.533 58.788 57.345 -0.151 0.000 1.278 215 W CB -0.767 28.607 29.460 -0.143 0.000 1.154 215 W HN 0.001 nan 8.180 nan 0.000 0.486 216 V N 0.528 120.499 119.914 0.094 0.000 2.490 216 V HA -0.291 3.829 4.120 0.001 0.000 0.250 216 V C 2.248 178.325 176.094 -0.028 0.000 1.061 216 V CA 1.752 64.021 62.300 -0.052 0.000 1.064 216 V CB -1.563 29.985 31.823 -0.458 0.000 0.670 216 V HN 0.267 nan 8.190 nan 0.000 0.461 217 A N 0.226 123.004 122.820 -0.070 0.000 1.877 217 A HA -0.222 4.098 4.320 0.001 0.000 0.216 217 A C 2.397 180.039 177.584 0.096 0.000 1.186 217 A CA 1.807 53.811 52.037 -0.056 0.000 0.620 217 A CB -0.482 18.483 19.000 -0.059 0.000 0.822 217 A HN 0.488 nan 8.150 nan 0.000 0.443 218 R N -2.271 118.293 120.500 0.107 0.000 2.096 218 R HA -0.149 4.192 4.340 0.001 0.000 0.235 218 R C 2.132 178.531 176.300 0.165 0.000 1.127 218 R CA 1.645 57.810 56.100 0.109 0.000 0.968 218 R CB -0.479 29.769 30.300 -0.086 0.000 0.861 218 R HN 0.728 nan 8.270 nan 0.000 0.440 219 Y N 1.280 121.629 120.300 0.082 0.000 2.200 219 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 219 Y C 1.916 177.877 175.900 0.101 0.000 1.137 219 Y CA 1.428 59.574 58.100 0.076 0.000 1.163 219 Y CB -0.079 38.419 38.460 0.064 0.000 0.988 219 Y HN -0.076 nan 8.280 nan 0.000 0.518 220 I N -0.579 120.127 120.570 0.226 0.000 2.315 220 I HA -0.264 3.907 4.170 0.001 0.000 0.248 220 I C 2.293 178.531 176.117 0.203 0.000 1.117 220 I CA 1.065 62.519 61.300 0.256 0.000 1.404 220 I CB -0.485 37.605 38.000 0.152 0.000 1.071 220 I HN 0.310 nan 8.210 nan 0.000 0.419 221 L N 1.238 122.518 121.223 0.095 0.000 1.971 221 L HA -0.274 4.066 4.340 0.001 0.000 0.215 221 L C 2.503 179.276 176.870 -0.162 0.000 1.072 221 L CA 2.117 56.831 54.840 -0.210 0.000 0.758 221 L CB -0.584 41.153 42.059 -0.538 0.000 0.889 221 L HN 0.211 nan 8.230 nan 0.000 0.433 222 E N -1.194 118.923 120.200 -0.139 0.000 2.110 222 E HA -0.220 4.131 4.350 0.001 0.000 0.193 222 E C 2.252 178.711 176.600 -0.235 0.000 0.988 222 E CA 0.731 57.031 56.400 -0.167 0.000 0.804 222 E CB -0.024 29.609 29.700 -0.112 0.000 0.745 222 E HN 0.314 nan 8.360 nan 0.000 0.458 223 R N 0.214 120.510 120.500 -0.339 0.000 2.127 223 R HA -0.116 4.225 4.340 0.001 0.000 0.238 223 R C 2.303 178.428 176.300 -0.293 0.000 1.134 223 R CA 0.950 56.768 56.100 -0.471 0.000 0.975 223 R CB -0.411 29.394 30.300 -0.824 0.000 0.865 223 R HN 0.393 nan 8.270 nan 0.000 0.447 224 I N 0.372 120.893 120.570 -0.081 0.000 2.233 224 I HA -0.238 3.932 4.170 0.001 0.000 0.243 224 I C 2.562 178.636 176.117 -0.071 0.000 1.093 224 I CA 1.678 62.981 61.300 0.005 0.000 1.380 224 I CB -0.598 37.450 38.000 0.078 0.000 1.067 224 I HN 0.249 nan 8.210 nan 0.000 0.413 225 T N -1.523 112.967 114.554 -0.108 0.000 2.720 225 T HA -0.291 4.059 4.350 0.001 0.000 0.268 225 T C 1.731 176.366 174.700 -0.109 0.000 1.037 225 T CA 1.679 63.714 62.100 -0.108 0.000 1.144 225 T CB -0.573 68.219 68.868 -0.126 0.000 0.864 225 T HN 0.402 nan 8.240 nan 0.000 0.444 226 E N 0.769 120.886 120.200 -0.139 0.000 2.086 226 E HA -0.175 4.176 4.350 0.001 0.000 0.200 226 E C 2.192 178.724 176.600 -0.114 0.000 1.012 226 E CA 1.810 58.126 56.400 -0.140 0.000 0.812 226 E CB -0.336 29.250 29.700 -0.190 0.000 0.743 226 E HN 0.694 nan 8.360 nan 0.000 0.453 227 I N 0.410 120.913 120.570 -0.112 0.000 2.252 227 I HA -0.215 3.955 4.170 0.001 0.000 0.245 227 I C 2.413 178.496 176.117 -0.056 0.000 1.102 227 I CA 0.986 62.239 61.300 -0.079 0.000 1.385 227 I CB -0.351 37.617 38.000 -0.054 0.000 1.064 227 I HN 0.127 nan 8.210 nan 0.000 0.414 228 A N 0.571 123.358 122.820 -0.055 0.000 2.206 228 A HA 0.221 4.541 4.320 0.001 0.000 0.211 228 A C 1.757 179.314 177.584 -0.045 0.000 1.158 228 A CA 0.763 52.775 52.037 -0.043 0.000 0.761 228 A CB -0.802 18.173 19.000 -0.042 0.000 0.801 228 A HN 0.580 nan 8.150 nan 0.000 0.473 229 G N -0.999 107.767 108.800 -0.056 0.000 2.314 229 G HA2 -0.111 3.849 3.960 0.001 0.000 0.292 229 G HA3 -0.111 3.849 3.960 0.001 0.000 0.292 229 G C -0.115 174.752 174.900 -0.056 0.000 1.059 229 G CA 0.449 45.516 45.100 -0.055 0.000 0.982 229 G HN 0.898 nan 8.290 nan 0.000 0.505 230 V N -0.718 119.157 119.914 -0.066 0.000 2.962 230 V HA 0.694 4.815 4.120 0.001 0.000 0.313 230 V C 0.344 176.385 176.094 -0.089 0.000 1.099 230 V CA -0.864 61.394 62.300 -0.069 0.000 0.971 230 V CB 2.402 34.190 31.823 -0.058 0.000 1.028 230 V HN 0.346 nan 8.190 nan 0.000 0.430 231 V N 3.802 123.658 119.914 -0.098 0.000 2.547 231 V HA 0.561 4.681 4.120 0.001 0.000 0.299 231 V C -0.238 175.769 176.094 -0.146 0.000 1.040 231 V CA -0.632 61.598 62.300 -0.117 0.000 0.913 231 V CB 1.807 33.565 31.823 -0.109 0.000 0.992 231 V HN 0.671 nan 8.190 nan 0.000 0.449 232 V N 1.749 121.549 119.914 -0.190 0.000 2.612 232 V HA 0.833 4.953 4.120 0.001 0.000 0.301 232 V C 0.121 176.004 176.094 -0.352 0.000 1.046 232 V CA -0.419 61.705 62.300 -0.295 0.000 0.946 232 V CB 1.339 32.886 31.823 -0.460 0.000 1.003 232 V HN 0.982 nan 8.190 nan 0.000 0.459 233 T N -0.197 114.121 114.554 -0.394 0.000 2.876 233 T HA 0.665 5.016 4.350 0.001 0.000 0.289 233 T C -0.351 174.064 174.700 -0.475 0.000 1.014 233 T CA -0.320 61.570 62.100 -0.350 0.000 0.986 233 T CB 1.632 70.394 68.868 -0.178 0.000 1.021 233 T HN 0.355 nan 8.240 nan 0.000 0.458 234 F N 0.158 120.100 119.950 -0.013 0.000 2.641 234 F HA 0.235 4.762 4.527 0.000 0.000 0.302 234 F C 1.361 177.144 175.800 -0.028 0.000 1.098 234 F CA -0.804 57.185 58.000 -0.019 0.000 1.318 234 F CB 0.346 39.322 39.000 -0.041 0.000 1.035 234 F HN 0.609 nan 8.300 nan 0.000 0.551 235 D N 3.608 124.046 120.400 0.064 0.000 2.450 235 D HA -0.028 4.612 4.640 0.001 0.000 0.247 235 D C -1.430 174.883 176.300 0.021 0.000 1.162 235 D CA -1.121 52.901 54.000 0.037 0.000 0.879 235 D CB 1.440 42.239 40.800 -0.003 0.000 1.163 235 D HN 0.051 nan 8.370 nan 0.000 0.472 236 P HA -0.124 nan 4.420 nan 0.000 0.219 236 P C 0.125 177.436 177.300 0.019 0.000 1.146 236 P CA 1.166 64.285 63.100 0.031 0.000 0.808 236 P CB 0.316 32.044 31.700 0.046 0.000 0.779 237 K N -0.410 119.998 120.400 0.013 0.000 2.764 237 K HA 0.304 4.624 4.320 0.001 0.000 0.239 237 K C -2.406 174.187 176.600 -0.013 0.000 1.048 237 K CA -1.563 54.729 56.287 0.008 0.000 1.057 237 K CB 1.221 33.744 32.500 0.038 0.000 1.251 237 K HN -0.216 nan 8.250 nan 0.000 0.524 238 P HA 0.094 nan 4.420 nan 0.000 0.222 238 P C -0.188 177.032 177.300 -0.132 0.000 1.157 238 P CA 0.267 63.298 63.100 -0.116 0.000 0.816 238 P CB 0.409 31.987 31.700 -0.203 0.000 0.813 239 I N 1.030 121.526 120.570 -0.123 0.000 2.406 239 I HA 0.377 4.547 4.170 0.001 0.000 0.290 239 I C -2.519 173.688 176.117 0.150 0.000 0.999 239 I CA -3.687 57.587 61.300 -0.044 0.000 1.124 239 I CB 1.079 38.941 38.000 -0.230 0.000 1.289 239 I HN -0.217 nan 8.210 nan 0.000 0.441 240 P HA 0.506 nan 4.420 nan 0.000 0.274 240 P C 0.432 177.910 177.300 0.298 0.000 1.246 240 P CA 0.341 63.567 63.100 0.210 0.000 0.795 240 P CB 0.873 32.684 31.700 0.185 0.000 1.006 241 G N 1.023 109.941 108.800 0.198 0.000 2.464 241 G HA2 -0.185 3.776 3.960 0.001 0.000 0.216 241 G HA3 -0.185 3.776 3.960 0.001 0.000 0.216 241 G C -0.656 174.270 174.900 0.043 0.000 1.186 241 G CA -0.039 45.138 45.100 0.129 0.000 1.010 241 G HN 0.559 nan 8.290 nan 0.000 0.585 242 D N 1.223 121.490 120.400 -0.221 0.000 3.057 242 D HA 0.503 5.143 4.640 0.001 0.000 0.246 242 D C -0.792 175.000 176.300 -0.847 0.000 1.238 242 D CA -0.060 53.717 54.000 -0.372 0.000 0.949 242 D CB -0.471 40.069 40.800 -0.434 0.000 1.086 242 D HN 0.426 nan 8.370 nan 0.000 0.487 243 W N 0.501 121.686 121.300 -0.190 0.000 3.129 243 W HA 0.343 5.003 4.660 0.001 0.000 0.333 243 W C -0.002 176.238 176.519 -0.465 0.000 1.141 243 W CA -1.254 55.976 57.345 -0.192 0.000 1.224 243 W CB 0.653 30.129 29.460 0.028 0.000 1.393 243 W HN -0.211 nan 8.180 nan 0.000 0.499 244 N N 1.052 119.694 118.700 -0.096 0.000 2.353 244 N HA 0.257 4.997 4.740 0.001 0.000 0.248 244 N C 0.530 176.012 175.510 -0.048 0.000 1.240 244 N CA 0.709 53.690 53.050 -0.115 0.000 0.862 244 N CB 0.565 39.066 38.487 0.023 0.000 1.086 244 N HN 0.629 nan 8.380 nan 0.000 0.453 245 G N -0.459 108.323 108.800 -0.031 0.000 2.563 245 G HA2 0.615 4.575 3.960 0.001 0.000 0.283 245 G HA3 0.615 4.575 3.960 0.001 0.000 0.283 245 G C -1.063 173.834 174.900 -0.006 0.000 1.309 245 G CA -0.362 44.737 45.100 -0.003 0.000 1.022 245 G HN 0.653 nan 8.290 nan 0.000 0.501 246 A N -0.972 121.842 122.820 -0.011 0.000 2.343 246 A HA 0.818 5.138 4.320 0.001 0.000 0.308 246 A C 0.194 177.761 177.584 -0.029 0.000 1.092 246 A CA 0.074 52.089 52.037 -0.036 0.000 0.751 246 A CB 1.456 20.433 19.000 -0.040 0.000 1.203 246 A HN 1.403 nan 8.150 nan 0.000 0.452 247 G N -0.080 108.665 108.800 -0.090 0.000 2.568 247 G HA2 0.650 4.611 3.960 0.001 0.000 0.313 247 G HA3 0.650 4.611 3.960 0.001 0.000 0.313 247 G C -0.162 174.604 174.900 -0.223 0.000 1.227 247 G CA -0.034 45.006 45.100 -0.099 0.000 0.979 247 G HN 1.600 nan 8.290 nan 0.000 0.486 248 A N 0.492 123.207 122.820 -0.175 0.000 3.215 248 A HA 0.484 4.805 4.320 0.001 0.000 0.320 248 A C 0.165 177.668 177.584 -0.134 0.000 1.084 248 A CA -0.581 51.321 52.037 -0.226 0.000 0.969 248 A CB -0.933 17.915 19.000 -0.253 0.000 1.064 248 A HN 0.765 nan 8.150 nan 0.000 0.513 249 H N 0.732 119.744 119.070 -0.097 0.000 3.167 249 H HA 0.056 4.612 4.556 0.001 0.000 0.306 249 H C 0.059 175.342 175.328 -0.075 0.000 0.965 249 H CA 0.616 56.630 56.048 -0.057 0.000 1.408 249 H CB 0.439 30.199 29.762 -0.004 0.000 1.406 249 H HN 0.345 nan 8.280 nan 0.000 0.576 250 T N 5.172 119.766 114.554 0.065 0.000 2.756 250 T HA 0.138 4.488 4.350 0.001 0.000 0.290 250 T C 0.271 175.009 174.700 0.063 0.000 0.985 250 T CA -0.965 61.157 62.100 0.036 0.000 0.955 250 T CB 0.349 69.215 68.868 -0.005 0.000 0.930 250 T HN 0.564 nan 8.240 nan 0.000 0.451 251 N N 2.715 121.440 118.700 0.041 0.000 2.509 251 N HA 0.406 5.146 4.740 0.001 0.000 0.287 251 N C -1.178 174.332 175.510 0.001 0.000 1.121 251 N CA -0.422 52.615 53.050 -0.020 0.000 0.977 251 N CB 1.928 40.314 38.487 -0.169 0.000 1.167 251 N HN 0.658 nan 8.380 nan 0.000 0.476 252 Y N 0.158 120.272 120.300 -0.309 0.000 2.513 252 Y HA 0.338 4.888 4.550 0.001 0.000 0.340 252 Y C -1.139 174.614 175.900 -0.245 0.000 1.055 252 Y CA -0.598 57.270 58.100 -0.386 0.000 1.020 252 Y CB 1.523 39.665 38.460 -0.531 0.000 1.301 252 Y HN 0.650 nan 8.280 nan 0.000 0.453 253 S N 2.627 117.920 115.700 -0.678 0.000 2.547 253 S HA 0.734 5.204 4.470 0.001 0.000 0.270 253 S C -1.173 173.006 174.600 -0.701 0.000 1.150 253 S CA -0.385 57.477 58.200 -0.563 0.000 0.850 253 S CB 1.592 64.709 63.200 -0.138 0.000 1.118 253 S HN 0.906 nan 8.310 nan 0.000 0.461 254 T N -0.521 113.724 114.554 -0.516 0.000 2.940 254 T HA 0.580 4.930 4.350 0.001 0.000 0.288 254 T C 0.909 175.412 174.700 -0.328 0.000 1.033 254 T CA -0.469 61.407 62.100 -0.374 0.000 1.033 254 T CB 1.473 70.216 68.868 -0.208 0.000 1.079 254 T HN 0.668 nan 8.240 nan 0.000 0.496 255 E N 1.591 121.611 120.200 -0.300 0.000 2.132 255 E HA -0.260 4.090 4.350 0.001 0.000 0.218 255 E C 2.186 178.677 176.600 -0.182 0.000 1.058 255 E CA 2.720 58.964 56.400 -0.260 0.000 0.882 255 E CB -0.839 28.764 29.700 -0.162 0.000 0.774 255 E HN 0.797 nan 8.360 nan 0.000 0.467 256 S N -0.840 114.788 115.700 -0.120 0.000 2.442 256 S HA -0.128 4.342 4.470 0.001 0.000 0.236 256 S C 2.078 176.637 174.600 -0.067 0.000 1.007 256 S CA 1.381 59.537 58.200 -0.074 0.000 0.965 256 S CB -0.252 62.923 63.200 -0.041 0.000 0.773 256 S HN 0.252 nan 8.310 nan 0.000 0.504 257 M N 1.317 120.862 119.600 -0.093 0.000 2.388 257 M HA 0.078 4.558 4.480 0.001 0.000 0.265 257 M C 2.190 178.459 176.300 -0.052 0.000 1.088 257 M CA 0.866 56.136 55.300 -0.050 0.000 1.134 257 M CB -0.070 32.502 32.600 -0.047 0.000 1.384 257 M HN 0.434 nan 8.290 nan 0.000 0.447 258 R N -0.377 120.053 120.500 -0.117 0.000 2.312 258 R HA 0.230 4.570 4.340 0.001 0.000 0.205 258 R C 0.780 177.030 176.300 -0.082 0.000 0.904 258 R CA -0.015 56.022 56.100 -0.106 0.000 1.052 258 R CB 0.120 30.306 30.300 -0.191 0.000 1.014 258 R HN 0.113 nan 8.270 nan 0.000 0.503 259 K N 1.563 121.916 120.400 -0.080 0.000 2.155 259 K HA 0.061 4.381 4.320 0.001 0.000 0.237 259 K C -0.311 176.275 176.600 -0.023 0.000 1.040 259 K CA -0.561 55.695 56.287 -0.051 0.000 0.912 259 K CB 0.686 33.153 32.500 -0.055 0.000 1.137 259 K HN -0.207 nan 8.250 nan 0.000 0.498 260 E N -0.069 120.123 120.200 -0.013 0.000 2.452 260 E HA 0.057 4.408 4.350 0.001 0.000 0.261 260 E C -0.036 176.570 176.600 0.010 0.000 0.987 260 E CA 1.562 57.962 56.400 0.001 0.000 0.926 260 E CB 0.299 30.000 29.700 0.001 0.000 0.934 260 E HN 0.672 nan 8.360 nan 0.000 0.452 261 G N 3.144 111.961 108.800 0.028 0.000 2.366 261 G HA2 -0.261 3.699 3.960 0.001 0.000 0.299 261 G HA3 -0.261 3.699 3.960 0.001 0.000 0.299 261 G C 0.841 175.769 174.900 0.046 0.000 1.020 261 G CA 0.530 45.657 45.100 0.046 0.000 1.026 261 G HN 0.736 nan 8.290 nan 0.000 0.512 262 G N -0.890 107.941 108.800 0.053 0.000 2.511 262 G HA2 -0.011 3.949 3.960 0.001 0.000 0.217 262 G HA3 -0.011 3.949 3.960 0.001 0.000 0.217 262 G C 1.285 176.253 174.900 0.112 0.000 1.133 262 G CA 1.169 46.299 45.100 0.050 0.000 0.792 262 G HN 0.561 nan 8.290 nan 0.000 0.539 263 Y N 1.713 122.000 120.300 -0.022 0.000 2.384 263 Y HA -0.051 4.499 4.550 0.001 0.000 0.289 263 Y C 2.409 178.286 175.900 -0.039 0.000 1.152 263 Y CA 0.926 59.011 58.100 -0.026 0.000 1.258 263 Y CB 0.134 38.588 38.460 -0.011 0.000 0.979 263 Y HN 0.190 nan 8.280 nan 0.000 0.549 264 E N -0.762 119.416 120.200 -0.035 0.000 2.112 264 E HA -0.079 4.272 4.350 0.001 0.000 0.190 264 E C 2.408 178.947 176.600 -0.103 0.000 0.979 264 E CA 1.264 57.590 56.400 -0.123 0.000 0.814 264 E CB -0.458 29.203 29.700 -0.066 0.000 0.762 264 E HN 0.379 nan 8.360 nan 0.000 0.460 265 V N 1.353 121.243 119.914 -0.041 0.000 2.515 265 V HA -0.176 3.944 4.120 0.001 0.000 0.250 265 V C 2.389 178.463 176.094 -0.034 0.000 1.058 265 V CA 1.029 63.313 62.300 -0.025 0.000 1.064 265 V CB -0.525 31.300 31.823 0.003 0.000 0.675 265 V HN 0.140 nan 8.190 nan 0.000 0.461 266 I N 0.075 120.628 120.570 -0.030 0.000 2.113 266 I HA -0.245 3.925 4.170 0.001 0.000 0.238 266 I C 2.672 178.590 176.117 -0.331 0.000 1.070 266 I CA 1.781 63.031 61.300 -0.084 0.000 1.332 266 I CB -0.401 37.658 38.000 0.098 0.000 1.044 266 I HN 0.226 nan 8.210 nan 0.000 0.402 267 K N 0.853 121.025 120.400 -0.381 0.000 2.074 267 K HA -0.207 4.113 4.320 0.001 0.000 0.209 267 K C 2.221 178.627 176.600 -0.323 0.000 1.048 267 K CA 1.644 57.643 56.287 -0.480 0.000 0.926 267 K CB -0.344 31.915 32.500 -0.402 0.000 0.713 267 K HN 0.349 nan 8.250 nan 0.000 0.444 268 A N 1.504 124.202 122.820 -0.203 0.000 1.908 268 A HA -0.166 4.154 4.320 0.001 0.000 0.218 268 A C 2.376 179.901 177.584 -0.098 0.000 1.181 268 A CA 1.990 53.956 52.037 -0.119 0.000 0.627 268 A CB -0.706 18.252 19.000 -0.070 0.000 0.818 268 A HN 0.362 nan 8.150 nan 0.000 0.445 269 A N -0.080 122.672 122.820 -0.112 0.000 1.873 269 A HA -0.046 4.274 4.320 0.001 0.000 0.215 269 A C 2.116 179.601 177.584 -0.165 0.000 1.186 269 A CA 1.429 53.436 52.037 -0.051 0.000 0.616 269 A CB -0.634 18.404 19.000 0.064 0.000 0.823 269 A HN 0.482 nan 8.150 nan 0.000 0.442 270 I N -0.567 119.753 120.570 -0.418 0.000 2.194 270 I HA -0.281 3.890 4.170 0.001 0.000 0.246 270 I C 2.567 178.542 176.117 -0.235 0.000 1.093 270 I CA 1.805 62.851 61.300 -0.422 0.000 1.355 270 I CB -0.326 37.199 38.000 -0.792 0.000 1.046 270 I HN 0.320 nan 8.210 nan 0.000 0.413 271 E N 1.490 121.565 120.200 -0.208 0.000 2.085 271 E HA -0.225 4.126 4.350 0.001 0.000 0.194 271 E C 2.066 178.613 176.600 -0.089 0.000 0.994 271 E CA 1.593 57.922 56.400 -0.119 0.000 0.801 271 E CB -0.063 29.593 29.700 -0.074 0.000 0.743 271 E HN 0.341 nan 8.360 nan 0.000 0.453 272 K N -0.234 120.159 120.400 -0.012 0.000 2.097 272 K HA -0.087 4.233 4.320 0.001 0.000 0.206 272 K C 2.301 178.887 176.600 -0.023 0.000 1.049 272 K CA 1.099 57.471 56.287 0.142 0.000 0.933 272 K CB -0.209 32.449 32.500 0.263 0.000 0.717 272 K HN 0.190 nan 8.250 nan 0.000 0.442 273 L N 1.266 122.425 121.223 -0.107 0.000 2.093 273 L HA -0.174 4.167 4.340 0.001 0.000 0.208 273 L C 2.637 179.248 176.870 -0.433 0.000 1.085 273 L CA 1.165 55.904 54.840 -0.168 0.000 0.755 273 L CB -0.307 41.810 42.059 0.098 0.000 0.904 273 L HN 0.187 nan 8.230 nan 0.000 0.435 274 K N 0.660 120.576 120.400 -0.808 0.000 2.063 274 K HA -0.189 4.131 4.320 0.001 0.000 0.208 274 K C 2.072 178.370 176.600 -0.505 0.000 1.048 274 K CA 1.307 56.840 56.287 -1.256 0.000 0.928 274 K CB -0.067 31.826 32.500 -1.011 0.000 0.713 274 K HN 0.263 nan 8.250 nan 0.000 0.442 275 L N 0.151 121.204 121.223 -0.284 0.000 2.141 275 L HA -0.116 4.224 4.340 0.001 0.000 0.209 275 L C 1.845 178.597 176.870 -0.196 0.000 1.094 275 L CA 1.095 55.858 54.840 -0.128 0.000 0.763 275 L CB -0.202 41.910 42.059 0.089 0.000 0.908 275 L HN 0.109 nan 8.230 nan 0.000 0.437 276 R N -1.545 118.743 120.500 -0.354 0.000 2.546 276 R HA 0.062 4.402 4.340 0.001 0.000 0.320 276 R C 1.587 177.656 176.300 -0.384 0.000 1.021 276 R CA -0.161 55.658 56.100 -0.469 0.000 1.088 276 R CB -0.090 29.721 30.300 -0.815 0.000 1.278 276 R HN 0.324 nan 8.270 nan 0.000 0.557 277 H N 2.136 121.035 119.070 -0.285 0.000 2.289 277 H HA -0.193 4.364 4.556 0.001 0.000 0.294 277 H C 1.552 176.836 175.328 -0.072 0.000 1.095 277 H CA 1.974 57.972 56.048 -0.084 0.000 1.256 277 H CB 0.480 30.289 29.762 0.078 0.000 1.359 277 H HN -0.049 nan 8.280 nan 0.000 0.487 278 K N 0.609 121.045 120.400 0.059 0.000 2.034 278 K HA -0.181 4.140 4.320 0.001 0.000 0.214 278 K C 2.271 178.819 176.600 -0.087 0.000 1.051 278 K CA 2.386 58.681 56.287 0.013 0.000 0.931 278 K CB -0.168 32.345 32.500 0.021 0.000 0.715 278 K HN 0.610 nan 8.250 nan 0.000 0.446 279 E N -1.426 118.703 120.200 -0.119 0.000 2.371 279 E HA -0.132 4.218 4.350 0.001 0.000 0.194 279 E C 1.808 178.360 176.600 -0.079 0.000 1.012 279 E CA 0.923 57.265 56.400 -0.098 0.000 0.860 279 E CB -0.323 29.313 29.700 -0.105 0.000 0.811 279 E HN 0.581 nan 8.360 nan 0.000 0.502 280 H N 0.814 119.666 119.070 -0.364 0.000 2.307 280 H HA 0.034 4.591 4.556 0.001 0.000 0.303 280 H C 2.189 177.027 175.328 -0.817 0.000 1.073 280 H CA 0.721 56.387 56.048 -0.637 0.000 1.338 280 H CB 0.304 29.620 29.762 -0.742 0.000 1.389 280 H HN 0.037 nan 8.280 nan 0.000 0.503 281 I N 1.268 121.528 120.570 -0.515 0.000 2.181 281 I HA -0.302 3.868 4.170 0.001 0.000 0.247 281 I C 2.705 178.752 176.117 -0.116 0.000 1.081 281 I CA 1.262 62.378 61.300 -0.306 0.000 1.340 281 I CB -1.220 36.625 38.000 -0.259 0.000 1.036 281 I HN 0.261 nan 8.210 nan 0.000 0.417 282 A N 0.168 122.927 122.820 -0.101 0.000 2.070 282 A HA 0.014 4.334 4.320 0.001 0.000 0.220 282 A C 2.275 179.863 177.584 0.007 0.000 1.159 282 A CA 1.826 53.845 52.037 -0.030 0.000 0.656 282 A CB -0.410 18.573 19.000 -0.028 0.000 0.800 282 A HN 0.471 nan 8.150 nan 0.000 0.453 283 A N -2.827 119.997 122.820 0.006 0.000 2.382 283 A HA 0.346 4.667 4.320 0.001 0.000 0.228 283 A C 1.125 178.841 177.584 0.220 0.000 1.217 283 A CA -0.281 51.807 52.037 0.084 0.000 0.923 283 A CB -0.237 18.799 19.000 0.060 0.000 0.979 283 A HN 0.541 nan 8.150 nan 0.000 0.515 284 Y N 1.208 121.485 120.300 -0.038 0.000 2.473 284 Y HA 0.295 4.846 4.550 0.001 0.000 0.329 284 Y C 1.301 177.190 175.900 -0.018 0.000 1.207 284 Y CA 0.127 58.204 58.100 -0.039 0.000 1.266 284 Y CB -0.245 38.195 38.460 -0.033 0.000 1.091 284 Y HN 0.484 nan 8.280 nan 0.000 0.501 285 G N 1.922 110.800 108.800 0.129 0.000 2.895 285 G HA2 -0.199 3.761 3.960 0.001 0.000 0.686 285 G HA3 -0.199 3.761 3.960 0.001 0.000 0.686 285 G C -0.717 174.229 174.900 0.076 0.000 1.108 285 G CA -0.784 44.361 45.100 0.075 0.000 0.761 285 G HN 0.408 nan 8.290 nan 0.000 0.611 286 E N 1.111 121.350 120.200 0.065 0.000 2.343 286 E HA 0.574 4.924 4.350 0.001 0.000 0.269 286 E C 1.211 177.845 176.600 0.057 0.000 1.047 286 E CA -0.145 56.291 56.400 0.059 0.000 0.874 286 E CB 1.465 31.198 29.700 0.054 0.000 1.033 286 E HN 2.415 nan 8.360 nan 0.000 0.409 287 G N 3.043 111.876 108.800 0.055 0.000 2.213 287 G HA2 -0.392 3.569 3.960 0.001 0.000 0.236 287 G HA3 -0.392 3.569 3.960 0.001 0.000 0.236 287 G C 0.817 175.753 174.900 0.060 0.000 0.991 287 G CA 0.366 45.499 45.100 0.054 0.000 0.629 287 G HN 0.744 nan 8.290 nan 0.000 0.517 288 N N 0.591 119.331 118.700 0.067 0.000 2.258 288 N HA -0.119 4.622 4.740 0.001 0.000 0.187 288 N C 1.967 177.525 175.510 0.079 0.000 1.012 288 N CA 1.664 54.761 53.050 0.078 0.000 0.870 288 N CB -0.068 38.476 38.487 0.095 0.000 0.977 288 N HN 0.684 nan 8.380 nan 0.000 0.434 289 E N 0.402 120.645 120.200 0.072 0.000 2.160 289 E HA -0.169 4.181 4.350 0.001 0.000 0.195 289 E C 1.648 178.291 176.600 0.073 0.000 0.991 289 E CA 0.958 57.400 56.400 0.071 0.000 0.810 289 E CB -0.062 29.675 29.700 0.062 0.000 0.742 289 E HN 0.383 nan 8.360 nan 0.000 0.466 290 R N 0.273 120.815 120.500 0.069 0.000 2.189 290 R HA 0.069 4.410 4.340 0.001 0.000 0.218 290 R C 2.307 178.656 176.300 0.081 0.000 1.074 290 R CA 0.937 57.080 56.100 0.072 0.000 0.991 290 R CB -0.105 30.233 30.300 0.064 0.000 0.883 290 R HN 0.108 nan 8.270 nan 0.000 0.457 291 R N 1.043 121.592 120.500 0.082 0.000 2.055 291 R HA 0.083 4.423 4.340 0.001 0.000 0.221 291 R C 0.372 176.737 176.300 0.109 0.000 1.154 291 R CA 0.417 56.572 56.100 0.090 0.000 0.975 291 R CB 0.047 30.397 30.300 0.082 0.000 0.869 291 R HN 0.029 nan 8.270 nan 0.000 0.437 292 L N 2.826 124.112 121.223 0.105 0.000 2.462 292 L HA 0.116 4.456 4.340 0.001 0.000 0.283 292 L C 0.542 177.469 176.870 0.095 0.000 1.166 292 L CA -0.036 54.869 54.840 0.108 0.000 0.964 292 L CB 1.093 43.223 42.059 0.118 0.000 1.294 292 L HN 0.458 nan 8.230 nan 0.000 0.449 293 T N -3.203 111.406 114.554 0.091 0.000 3.004 293 T HA 0.283 4.633 4.350 0.001 0.000 0.266 293 T C 1.314 176.039 174.700 0.042 0.000 0.986 293 T CA 0.349 62.492 62.100 0.072 0.000 0.902 293 T CB 0.998 69.919 68.868 0.088 0.000 1.118 293 T HN 0.659 nan 8.240 nan 0.000 0.522 294 G N 1.744 110.569 108.800 0.040 0.000 2.268 294 G HA2 -0.252 3.709 3.960 0.001 0.000 0.240 294 G HA3 -0.252 3.709 3.960 0.001 0.000 0.240 294 G C 0.272 175.158 174.900 -0.023 0.000 1.010 294 G CA -0.009 45.097 45.100 0.009 0.000 0.618 294 G HN 0.711 nan 8.290 nan 0.000 0.516 295 R N -0.476 119.996 120.500 -0.047 0.000 2.553 295 R HA 0.595 4.935 4.340 0.001 0.000 0.263 295 R C 0.880 177.134 176.300 -0.078 0.000 1.066 295 R CA -0.307 55.691 56.100 -0.169 0.000 1.135 295 R CB 0.196 30.274 30.300 -0.369 0.000 1.148 295 R HN 0.412 nan 8.270 nan 0.000 0.558 296 H N 0.971 120.039 119.070 -0.003 0.000 2.880 296 H HA -0.145 4.412 4.556 0.001 0.000 0.304 296 H C -0.739 174.603 175.328 0.023 0.000 1.259 296 H CA 0.955 57.008 56.048 0.010 0.000 1.153 296 H CB -1.693 28.087 29.762 0.029 0.000 1.395 296 H HN 0.853 nan 8.280 nan 0.000 0.420 297 E N -1.080 119.165 120.200 0.075 0.000 2.320 297 E HA -0.192 4.158 4.350 0.001 0.000 0.234 297 E C 0.156 176.804 176.600 0.080 0.000 1.183 297 E CA 1.056 57.491 56.400 0.058 0.000 0.713 297 E CB -1.113 28.623 29.700 0.060 0.000 1.226 297 E HN 0.764 nan 8.360 nan 0.000 0.382 298 T N -3.322 111.275 114.554 0.072 0.000 2.901 298 T HA 0.789 5.140 4.350 0.001 0.000 0.293 298 T C -0.187 174.538 174.700 0.041 0.000 1.084 298 T CA -0.529 61.615 62.100 0.074 0.000 1.008 298 T CB 2.270 71.203 68.868 0.108 0.000 1.170 298 T HN 0.363 nan 8.240 nan 0.000 0.509 299 A N 1.039 123.884 122.820 0.041 0.000 2.312 299 A HA 0.625 4.946 4.320 0.001 0.000 0.326 299 A C -0.028 177.591 177.584 0.058 0.000 1.172 299 A CA -0.660 51.393 52.037 0.026 0.000 0.821 299 A CB 0.344 19.341 19.000 -0.005 0.000 1.166 299 A HN 1.000 nan 8.150 nan 0.000 0.493 300 D N 1.322 121.748 120.400 0.044 0.000 2.571 300 D HA 0.029 4.670 4.640 0.001 0.000 0.231 300 D C 1.241 177.607 176.300 0.110 0.000 1.133 300 D CA 0.377 54.415 54.000 0.063 0.000 0.862 300 D CB 0.211 41.034 40.800 0.038 0.000 1.179 300 D HN 0.380 nan 8.370 nan 0.000 0.474 301 I N 2.178 122.825 120.570 0.129 0.000 2.248 301 I HA -0.277 3.893 4.170 0.001 0.000 0.248 301 I C 1.754 178.033 176.117 0.270 0.000 1.107 301 I CA 0.960 62.372 61.300 0.188 0.000 1.373 301 I CB -0.478 37.602 38.000 0.135 0.000 1.055 301 I HN 0.383 nan 8.210 nan 0.000 0.418 302 N N 0.490 119.284 118.700 0.156 0.000 2.333 302 N HA -0.013 4.728 4.740 0.001 0.000 0.178 302 N C 1.023 176.550 175.510 0.028 0.000 1.018 302 N CA 1.247 54.368 53.050 0.119 0.000 0.882 302 N CB -0.159 38.371 38.487 0.072 0.000 0.984 302 N HN 0.525 nan 8.380 nan 0.000 0.434 303 T N -1.574 112.978 114.554 -0.003 0.000 2.922 303 T HA 0.423 4.774 4.350 0.001 0.000 0.285 303 T C -0.374 174.210 174.700 -0.193 0.000 1.005 303 T CA -0.748 61.310 62.100 -0.069 0.000 1.061 303 T CB 1.386 70.241 68.868 -0.022 0.000 1.007 303 T HN 0.019 nan 8.240 nan 0.000 0.502 304 F N 2.226 121.961 119.950 -0.359 0.000 2.443 304 F HA 0.612 5.139 4.527 0.001 0.000 0.335 304 F C 0.016 175.795 175.800 -0.035 0.000 1.104 304 F CA -0.209 57.640 58.000 -0.252 0.000 1.013 304 F CB 1.509 40.335 39.000 -0.290 0.000 1.136 304 F HN 1.014 nan 8.300 nan 0.000 0.470 305 S N 5.252 120.709 115.700 -0.405 0.000 2.651 305 S HA 0.721 5.191 4.470 0.001 0.000 0.279 305 S C -1.643 172.865 174.600 -0.152 0.000 1.148 305 S CA -0.822 57.291 58.200 -0.144 0.000 0.837 305 S CB 2.207 65.340 63.200 -0.112 0.000 1.138 305 S HN 0.994 nan 8.310 nan 0.000 0.478 306 W N -0.045 121.197 121.300 -0.098 0.000 3.479 306 W HA 0.704 5.364 4.660 0.001 0.000 0.304 306 W C -0.885 175.636 176.519 0.004 0.000 1.243 306 W CA -0.826 56.489 57.345 -0.051 0.000 1.202 306 W CB 0.878 30.355 29.460 0.028 0.000 1.346 306 W HN 1.134 nan 8.180 nan 0.000 0.539 307 G N 0.535 109.414 108.800 0.131 0.000 3.022 307 G HA2 0.552 4.512 3.960 0.001 0.000 0.284 307 G HA3 0.552 4.512 3.960 0.001 0.000 0.284 307 G C -0.865 174.154 174.900 0.198 0.000 1.375 307 G CA -0.381 44.705 45.100 -0.022 0.000 0.902 307 G HN 0.370 nan 8.290 nan 0.000 0.538 308 V N 0.449 120.430 119.914 0.112 0.000 2.365 308 V HA 0.259 4.379 4.120 0.001 0.000 0.232 308 V C 2.610 178.762 176.094 0.097 0.000 1.065 308 V CA 1.755 64.145 62.300 0.151 0.000 1.054 308 V CB -0.256 31.642 31.823 0.125 0.000 0.685 308 V HN 0.830 nan 8.190 nan 0.000 0.480 309 A N 0.641 123.492 122.820 0.052 0.000 2.476 309 A HA 0.217 4.537 4.320 0.001 0.000 0.263 309 A C 0.581 178.181 177.584 0.028 0.000 1.342 309 A CA 0.022 52.082 52.037 0.038 0.000 0.926 309 A CB -0.935 18.078 19.000 0.022 0.000 1.019 309 A HN 0.492 nan 8.150 nan 0.000 0.515 310 N N 0.406 119.126 118.700 0.033 0.000 2.437 310 N HA 0.221 4.962 4.740 0.001 0.000 0.243 310 N C 0.785 176.301 175.510 0.010 0.000 1.041 310 N CA -0.211 52.845 53.050 0.009 0.000 0.940 310 N CB 0.433 38.915 38.487 -0.009 0.000 1.133 310 N HN 0.283 nan 8.380 nan 0.000 0.506 311 R N 1.852 122.350 120.500 -0.003 0.000 2.275 311 R HA 0.092 4.433 4.340 0.001 0.000 0.199 311 R C 1.515 177.807 176.300 -0.014 0.000 0.989 311 R CA 0.656 56.750 56.100 -0.010 0.000 1.016 311 R CB 0.241 30.538 30.300 -0.006 0.000 0.918 311 R HN 0.591 nan 8.270 nan 0.000 0.473 312 G N 0.432 109.221 108.800 -0.019 0.000 2.744 312 G HA2 0.031 3.991 3.960 0.001 0.000 0.211 312 G HA3 0.031 3.991 3.960 0.001 0.000 0.211 312 G C 0.400 175.283 174.900 -0.028 0.000 1.143 312 G CA 0.295 45.381 45.100 -0.023 0.000 0.788 312 G HN 0.304 nan 8.290 nan 0.000 0.534 313 A N -0.310 122.493 122.820 -0.028 0.000 2.271 313 A HA 0.646 4.966 4.320 0.001 0.000 0.288 313 A C 1.536 179.087 177.584 -0.055 0.000 1.094 313 A CA 0.176 52.188 52.037 -0.042 0.000 0.828 313 A CB 0.922 19.917 19.000 -0.007 0.000 1.091 313 A HN 0.094 nan 8.150 nan 0.000 0.493 314 S N -1.044 114.575 115.700 -0.136 0.000 2.395 314 S HA 0.093 4.563 4.470 0.001 0.000 0.225 314 S C 0.522 175.075 174.600 -0.078 0.000 1.027 314 S CA 0.862 58.963 58.200 -0.166 0.000 0.965 314 S CB -0.057 62.875 63.200 -0.447 0.000 0.812 314 S HN 0.509 nan 8.310 nan 0.000 0.482 315 V N 1.145 121.034 119.914 -0.043 0.000 2.823 315 V HA 0.561 4.682 4.120 0.001 0.000 0.312 315 V C -0.349 175.878 176.094 0.222 0.000 1.072 315 V CA -1.002 61.395 62.300 0.162 0.000 0.937 315 V CB 2.073 34.040 31.823 0.240 0.000 1.013 315 V HN 0.218 nan 8.190 nan 0.000 0.430 316 R N 2.381 123.028 120.500 0.245 0.000 2.628 316 R HA 0.818 5.158 4.340 0.001 0.000 0.288 316 R C -2.223 174.242 176.300 0.275 0.000 0.980 316 R CA -0.444 55.793 56.100 0.229 0.000 0.891 316 R CB 2.279 32.656 30.300 0.128 0.000 1.188 316 R HN 0.494 nan 8.270 nan 0.000 0.450 317 V N 3.514 123.586 119.914 0.263 0.000 2.407 317 V HA 0.431 4.552 4.120 0.001 0.000 0.291 317 V C 0.741 176.883 176.094 0.080 0.000 1.018 317 V CA -0.705 61.712 62.300 0.194 0.000 0.842 317 V CB 1.400 33.370 31.823 0.244 0.000 0.996 317 V HN 0.982 nan 8.190 nan 0.000 0.426 318 G N 3.728 112.518 108.800 -0.017 0.000 2.368 318 G HA2 0.054 4.015 3.960 0.001 0.000 0.233 318 G HA3 0.054 4.015 3.960 0.001 0.000 0.233 318 G C 1.010 175.870 174.900 -0.067 0.000 1.267 318 G CA -0.229 44.842 45.100 -0.047 0.000 0.873 318 G HN 0.637 nan 8.290 nan 0.000 0.539 319 R N 0.749 121.231 120.500 -0.029 0.000 2.134 319 R HA -0.156 4.185 4.340 0.001 0.000 0.248 319 R C 2.247 178.501 176.300 -0.077 0.000 1.143 319 R CA 1.819 57.897 56.100 -0.037 0.000 0.957 319 R CB -0.645 29.648 30.300 -0.011 0.000 0.867 319 R HN 0.874 nan 8.270 nan 0.000 0.441 320 E N -0.268 119.886 120.200 -0.077 0.000 2.051 320 E HA -0.155 4.195 4.350 0.001 0.000 0.192 320 E C 1.704 178.217 176.600 -0.145 0.000 0.991 320 E CA 1.903 58.252 56.400 -0.085 0.000 0.799 320 E CB -0.007 29.662 29.700 -0.051 0.000 0.748 320 E HN 0.435 nan 8.360 nan 0.000 0.449 321 T N -1.180 113.240 114.554 -0.223 0.000 3.055 321 T HA -0.082 4.268 4.350 0.001 0.000 0.265 321 T C 1.659 176.129 174.700 -0.385 0.000 1.111 321 T CA 1.119 63.053 62.100 -0.278 0.000 1.118 321 T CB 0.097 68.750 68.868 -0.359 0.000 0.909 321 T HN 0.193 nan 8.240 nan 0.000 0.501 322 E N 0.674 120.629 120.200 -0.408 0.000 2.028 322 E HA -0.188 4.162 4.350 0.001 0.000 0.190 322 E C 2.300 178.686 176.600 -0.357 0.000 0.984 322 E CA 0.850 56.885 56.400 -0.608 0.000 0.800 322 E CB -0.327 29.181 29.700 -0.320 0.000 0.758 322 E HN 0.667 nan 8.360 nan 0.000 0.448 323 Q N 0.151 119.839 119.800 -0.185 0.000 2.291 323 Q HA -0.114 4.226 4.340 0.001 0.000 0.206 323 Q C 1.054 177.003 176.000 -0.084 0.000 0.976 323 Q CA 1.170 56.915 55.803 -0.096 0.000 0.875 323 Q CB -0.041 28.660 28.738 -0.062 0.000 0.927 323 Q HN 0.360 nan 8.270 nan 0.000 0.450 324 N N -1.444 117.186 118.700 -0.116 0.000 2.280 324 N HA 0.072 4.813 4.740 0.001 0.000 0.192 324 N C 0.650 176.120 175.510 -0.066 0.000 1.109 324 N CA 0.286 53.291 53.050 -0.075 0.000 0.855 324 N CB 0.647 39.094 38.487 -0.066 0.000 0.974 324 N HN 0.338 nan 8.380 nan 0.000 0.482 325 G N 2.137 110.875 108.800 -0.104 0.000 2.205 325 G HA2 -0.343 3.617 3.960 0.001 0.000 0.269 325 G HA3 -0.343 3.617 3.960 0.001 0.000 0.269 325 G C -0.083 174.827 174.900 0.016 0.000 0.977 325 G CA 1.216 46.309 45.100 -0.012 0.000 0.652 325 G HN 0.523 nan 8.290 nan 0.000 0.539 326 K N -2.003 118.366 120.400 -0.052 0.000 2.543 326 K HA 0.762 5.082 4.320 0.001 0.000 0.255 326 K C 0.180 176.742 176.600 -0.064 0.000 0.934 326 K CA -0.561 55.712 56.287 -0.025 0.000 0.810 326 K CB 1.895 34.388 32.500 -0.012 0.000 1.315 326 K HN 1.247 nan 8.250 nan 0.000 0.433 327 G N 1.188 109.965 108.800 -0.038 0.000 2.593 327 G HA2 0.283 4.243 3.960 0.001 0.000 0.103 327 G HA3 0.283 4.243 3.960 0.001 0.000 0.103 327 G C -1.991 172.936 174.900 0.046 0.000 1.103 327 G CA -0.079 44.985 45.100 -0.059 0.000 1.109 327 G HN 0.797 nan 8.290 nan 0.000 0.516 328 Y N -0.547 119.795 120.300 0.070 0.000 2.644 328 Y HA 0.858 5.408 4.550 0.001 0.000 0.338 328 Y C -0.763 175.248 175.900 0.184 0.000 1.119 328 Y CA -2.317 55.823 58.100 0.066 0.000 1.060 328 Y CB 1.122 39.587 38.460 0.009 0.000 1.294 328 Y HN 0.971 nan 8.280 nan 0.000 0.472 329 F N -0.919 119.227 119.950 0.327 0.000 2.611 329 F HA 0.745 5.273 4.527 0.001 0.000 0.324 329 F C -0.809 175.212 175.800 0.368 0.000 1.061 329 F CA -1.290 56.874 58.000 0.273 0.000 0.954 329 F CB 2.197 41.301 39.000 0.174 0.000 1.301 329 F HN 0.679 nan 8.300 nan 0.000 0.482 330 E N 1.757 122.189 120.200 0.387 0.000 2.145 330 E HA 0.127 4.478 4.350 0.001 0.000 0.262 330 E C -1.708 175.046 176.600 0.257 0.000 0.883 330 E CA -0.672 55.871 56.400 0.238 0.000 0.748 330 E CB 0.991 30.820 29.700 0.215 0.000 1.140 330 E HN 0.717 nan 8.360 nan 0.000 0.417 331 D N 4.283 124.816 120.400 0.222 0.000 2.352 331 D HA 0.078 4.718 4.640 0.001 0.000 0.245 331 D C 0.521 176.898 176.300 0.129 0.000 1.224 331 D CA -0.090 54.065 54.000 0.260 0.000 0.879 331 D CB 0.586 41.578 40.800 0.319 0.000 1.057 331 D HN 0.463 nan 8.370 nan 0.000 0.491 332 R N 2.944 123.476 120.500 0.055 0.000 2.310 332 R HA 0.143 4.484 4.340 0.001 0.000 0.202 332 R C 1.593 177.961 176.300 0.113 0.000 0.933 332 R CA 0.035 56.079 56.100 -0.094 0.000 1.054 332 R CB 0.511 30.640 30.300 -0.284 0.000 0.985 332 R HN 0.308 nan 8.270 nan 0.000 0.489 333 R N 0.902 121.513 120.500 0.186 0.000 2.090 333 R HA 0.018 4.358 4.340 0.001 0.000 0.228 333 R C -1.598 174.833 176.300 0.218 0.000 1.110 333 R CA 0.350 56.614 56.100 0.272 0.000 0.973 333 R CB -1.189 29.377 30.300 0.443 0.000 0.869 333 R HN 0.149 nan 8.270 nan 0.000 0.440 334 P HA 0.046 nan 4.420 nan 0.000 0.271 334 P C -0.859 176.396 177.300 -0.076 0.000 1.216 334 P CA 0.201 63.123 63.100 -0.298 0.000 0.771 334 P CB 1.122 32.424 31.700 -0.664 0.000 0.864 335 A N 2.669 125.471 122.820 -0.031 0.000 2.313 335 A HA 0.299 4.619 4.320 0.001 0.000 0.261 335 A C 1.579 179.126 177.584 -0.062 0.000 1.090 335 A CA 0.195 52.227 52.037 -0.008 0.000 0.807 335 A CB -0.255 18.765 19.000 0.033 0.000 1.055 335 A HN 0.575 nan 8.150 nan 0.000 0.492 336 S N 0.659 116.341 115.700 -0.031 0.000 2.419 336 S HA -0.183 4.287 4.470 0.001 0.000 0.235 336 S C 0.961 175.531 174.600 -0.050 0.000 1.019 336 S CA 1.345 59.530 58.200 -0.025 0.000 0.982 336 S CB -0.530 62.720 63.200 0.082 0.000 0.789 336 S HN 0.889 nan 8.310 nan 0.000 0.490 337 N N 1.326 120.014 118.700 -0.019 0.000 2.276 337 N HA 0.108 4.848 4.740 0.001 0.000 0.212 337 N C 0.448 175.900 175.510 -0.097 0.000 1.127 337 N CA -0.257 52.766 53.050 -0.044 0.000 0.834 337 N CB -0.452 38.073 38.487 0.063 0.000 1.014 337 N HN 0.457 nan 8.380 nan 0.000 0.491 338 M N 1.182 120.692 119.600 -0.150 0.000 2.248 338 M HA -0.010 4.470 4.480 0.001 0.000 0.343 338 M C -0.673 175.491 176.300 -0.227 0.000 1.243 338 M CA 0.524 55.721 55.300 -0.170 0.000 1.025 338 M CB 0.379 32.828 32.600 -0.250 0.000 1.759 338 M HN 0.008 nan 8.290 nan 0.000 0.452 339 D N 7.386 127.737 120.400 -0.082 0.000 2.325 339 D HA 0.265 4.905 4.640 0.001 0.000 0.251 339 D C -1.836 174.389 176.300 -0.125 0.000 1.196 339 D CA -1.826 52.179 54.000 0.008 0.000 0.866 339 D CB 1.274 42.224 40.800 0.250 0.000 1.101 339 D HN 0.404 nan 8.370 nan 0.000 0.476 340 P HA -0.149 nan 4.420 nan 0.000 0.221 340 P C 1.071 178.280 177.300 -0.151 0.000 1.150 340 P CA 0.782 63.667 63.100 -0.359 0.000 0.800 340 P CB 0.174 31.534 31.700 -0.566 0.000 0.787 341 Y N 0.374 120.743 120.300 0.115 0.000 2.114 341 Y HA -0.174 4.376 4.550 0.000 0.000 0.282 341 Y C 2.700 178.650 175.900 0.083 0.000 1.165 341 Y CA 0.686 58.874 58.100 0.146 0.000 1.148 341 Y CB -1.884 36.706 38.460 0.216 0.000 0.972 341 Y HN -0.232 nan 8.280 nan 0.000 0.504 342 V N -1.002 119.050 119.914 0.230 0.000 2.237 342 V HA -0.254 3.866 4.120 0.001 0.000 0.245 342 V C 2.347 178.465 176.094 0.040 0.000 1.046 342 V CA 1.760 64.133 62.300 0.122 0.000 1.007 342 V CB -0.953 30.939 31.823 0.115 0.000 0.638 342 V HN 0.233 nan 8.190 nan 0.000 0.445 343 V N -0.762 119.138 119.914 -0.023 0.000 2.343 343 V HA -0.274 3.846 4.120 0.001 0.000 0.247 343 V C 2.621 178.645 176.094 -0.116 0.000 1.051 343 V CA 2.617 64.857 62.300 -0.099 0.000 1.036 343 V CB -0.700 30.947 31.823 -0.293 0.000 0.654 343 V HN 0.634 nan 8.190 nan 0.000 0.451 344 T N -0.164 114.294 114.554 -0.160 0.000 2.737 344 T HA -0.158 4.192 4.350 0.001 0.000 0.265 344 T C 2.155 176.861 174.700 0.009 0.000 1.038 344 T CA 2.062 63.954 62.100 -0.347 0.000 1.144 344 T CB -0.200 68.319 68.868 -0.582 0.000 0.866 344 T HN 0.750 nan 8.240 nan 0.000 0.434 345 S N 0.600 116.347 115.700 0.078 0.000 2.371 345 S HA 0.021 4.491 4.470 0.001 0.000 0.224 345 S C 2.189 176.734 174.600 -0.091 0.000 1.029 345 S CA 0.944 59.053 58.200 -0.151 0.000 0.978 345 S CB -0.611 62.447 63.200 -0.235 0.000 0.833 345 S HN 0.498 nan 8.310 nan 0.000 0.466 346 M N 0.644 120.223 119.600 -0.035 0.000 2.446 346 M HA 0.109 4.590 4.480 0.001 0.000 0.263 346 M C 1.606 177.938 176.300 0.054 0.000 1.066 346 M CA 1.166 56.460 55.300 -0.011 0.000 1.087 346 M CB -0.301 32.261 32.600 -0.064 0.000 1.406 346 M HN 0.383 nan 8.290 nan 0.000 0.459 347 I N -0.537 120.052 120.570 0.031 0.000 2.480 347 I HA -0.141 4.030 4.170 0.001 0.000 0.251 347 I C 2.457 178.578 176.117 0.007 0.000 1.124 347 I CA 0.861 62.185 61.300 0.040 0.000 1.444 347 I CB -0.376 37.555 38.000 -0.115 0.000 1.098 347 I HN 0.278 nan 8.210 nan 0.000 0.428 348 A N -0.033 122.840 122.820 0.089 0.000 1.969 348 A HA -0.206 4.114 4.320 0.001 0.000 0.218 348 A C 2.297 179.973 177.584 0.154 0.000 1.169 348 A CA 1.465 53.635 52.037 0.221 0.000 0.635 348 A CB -0.412 18.760 19.000 0.287 0.000 0.810 348 A HN 0.395 nan 8.150 nan 0.000 0.445 349 E N -0.778 119.472 120.200 0.083 0.000 2.033 349 E HA -0.102 4.248 4.350 0.001 0.000 0.189 349 E C 1.699 178.391 176.600 0.154 0.000 0.979 349 E CA 1.444 57.897 56.400 0.088 0.000 0.802 349 E CB -0.102 29.618 29.700 0.033 0.000 0.763 349 E HN 0.488 nan 8.360 nan 0.000 0.449 350 T N 0.079 114.715 114.554 0.136 0.000 3.051 350 T HA -0.058 4.293 4.350 0.001 0.000 0.269 350 T C 1.481 176.326 174.700 0.242 0.000 1.127 350 T CA 1.213 63.370 62.100 0.094 0.000 1.107 350 T CB -0.041 68.773 68.868 -0.090 0.000 0.898 350 T HN 0.096 nan 8.240 nan 0.000 0.517 351 T N 0.264 114.970 114.554 0.253 0.000 3.018 351 T HA 0.365 4.716 4.350 0.001 0.000 0.246 351 T C 1.613 176.471 174.700 0.263 0.000 1.026 351 T CA 0.086 62.363 62.100 0.295 0.000 1.081 351 T CB 0.242 69.357 68.868 0.412 0.000 0.970 351 T HN 0.258 nan 8.240 nan 0.000 0.475 352 I N -0.089 120.624 120.570 0.238 0.000 3.341 352 I HA 0.065 4.236 4.170 0.001 0.000 0.243 352 I C 2.216 178.426 176.117 0.154 0.000 1.094 352 I CA 0.302 61.712 61.300 0.182 0.000 1.507 352 I CB -0.164 37.942 38.000 0.177 0.000 1.441 352 I HN -0.055 nan 8.210 nan 0.000 0.465 353 V N 0.272 120.281 119.914 0.159 0.000 2.237 353 V HA -0.235 3.885 4.120 0.001 0.000 0.245 353 V C 0.974 177.170 176.094 0.171 0.000 1.046 353 V CA 1.149 63.532 62.300 0.139 0.000 1.007 353 V CB -0.710 31.186 31.823 0.121 0.000 0.638 353 V HN 0.507 nan 8.190 nan 0.000 0.445 354 W N 1.841 123.156 121.300 0.025 0.000 2.181 354 W HA 0.367 5.027 4.660 0.001 0.000 0.335 354 W C 0.390 176.912 176.519 0.005 0.000 1.310 354 W CA 0.244 57.596 57.345 0.012 0.000 1.226 354 W CB 0.301 29.765 29.460 0.008 0.000 1.155 354 W HN 0.003 nan 8.180 nan 0.000 0.565 355 K N 0.000 119.934 120.400 -0.777 0.000 2.780 355 K HA 0.000 4.320 4.320 0.001 0.000 0.191 355 K CA 0.000 55.780 56.287 -0.844 0.000 0.838 355 K CB 0.000 32.264 32.500 -0.393 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543