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 2d3a_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 0.000 174.991 174.990 0.001 0.000 1.270 3 C CA 0.000 59.018 59.018 0.001 0.000 1.963 3 C CB 0.000 27.740 27.740 -0.001 0.000 2.134 4 L N 2.026 123.249 121.223 -0.000 0.000 2.131 4 L HA 0.046 4.386 4.340 0.001 0.000 0.206 4 L C 2.818 179.689 176.870 0.002 0.000 1.087 4 L CA 2.925 57.765 54.840 0.000 0.000 0.767 4 L CB -0.517 41.541 42.059 -0.002 0.000 0.917 4 L HN 0.949 nan 8.230 nan 0.000 0.441 5 T N -5.072 109.483 114.554 0.001 0.000 2.995 5 T HA -0.127 4.224 4.350 0.001 0.000 0.269 5 T C 1.604 176.307 174.700 0.005 0.000 1.091 5 T CA 0.938 63.040 62.100 0.003 0.000 1.128 5 T CB -0.417 68.451 68.868 0.001 0.000 0.891 5 T HN 0.207 nan 8.240 nan 0.000 0.492 6 D N 1.496 121.898 120.400 0.004 0.000 2.149 6 D HA -0.007 4.633 4.640 0.001 0.000 0.198 6 D C 1.993 178.298 176.300 0.008 0.000 0.990 6 D CA 0.951 54.954 54.000 0.005 0.000 0.839 6 D CB -0.144 40.658 40.800 0.004 0.000 0.948 6 D HN 0.420 nan 8.370 nan 0.000 0.460 7 L N -0.097 121.132 121.223 0.010 0.000 2.127 7 L HA -0.040 4.300 4.340 0.001 0.000 0.203 7 L C 2.510 179.391 176.870 0.018 0.000 1.080 7 L CA 0.223 55.070 54.840 0.013 0.000 0.768 7 L CB -0.176 41.891 42.059 0.012 0.000 0.924 7 L HN -0.128 nan 8.230 nan 0.000 0.444 8 V N 0.337 120.262 119.914 0.018 0.000 2.490 8 V HA -0.234 3.887 4.120 0.001 0.000 0.250 8 V C 1.547 177.659 176.094 0.030 0.000 1.061 8 V CA 1.590 63.905 62.300 0.025 0.000 1.064 8 V CB -0.525 31.312 31.823 0.022 0.000 0.670 8 V HN 0.505 nan 8.190 nan 0.000 0.461 9 N N -0.326 118.386 118.700 0.021 0.000 2.230 9 N HA 0.213 4.954 4.740 0.001 0.000 0.202 9 N C 0.335 175.854 175.510 0.016 0.000 1.119 9 N CA -0.019 53.041 53.050 0.016 0.000 0.851 9 N CB 0.142 38.633 38.487 0.006 0.000 0.990 9 N HN 0.377 nan 8.380 nan 0.000 0.497 10 L N 1.516 122.751 121.223 0.019 0.000 2.593 10 L HA -0.081 4.259 4.340 0.001 0.000 0.287 10 L C 0.768 177.650 176.870 0.021 0.000 1.243 10 L CA 0.201 55.052 54.840 0.018 0.000 0.890 10 L CB 0.154 42.225 42.059 0.020 0.000 1.134 10 L HN 0.027 nan 8.230 nan 0.000 0.502 11 N N 3.460 122.171 118.700 0.018 0.000 2.420 11 N HA 0.165 4.905 4.740 0.001 0.000 0.249 11 N C 0.619 176.142 175.510 0.021 0.000 1.033 11 N CA -0.059 53.003 53.050 0.021 0.000 0.944 11 N CB 0.914 39.411 38.487 0.017 0.000 1.113 11 N HN 0.516 nan 8.380 nan 0.000 0.502 12 L N 1.744 122.983 121.223 0.026 0.000 2.240 12 L HA -0.055 4.286 4.340 0.001 0.000 0.211 12 L C 1.862 178.744 176.870 0.019 0.000 1.106 12 L CA 0.424 55.279 54.840 0.023 0.000 0.793 12 L CB -0.219 41.857 42.059 0.028 0.000 0.927 12 L HN 0.492 nan 8.230 nan 0.000 0.446 13 S N 0.164 115.876 115.700 0.020 0.000 2.407 13 S HA -0.216 4.254 4.470 0.001 0.000 0.235 13 S C 1.243 175.850 174.600 0.012 0.000 1.036 13 S CA 1.581 59.790 58.200 0.016 0.000 1.013 13 S CB -0.377 62.834 63.200 0.017 0.000 0.820 13 S HN 0.495 nan 8.310 nan 0.000 0.476 14 D N 0.471 120.878 120.400 0.012 0.000 2.371 14 D HA 0.031 4.671 4.640 0.001 0.000 0.221 14 D C 1.319 177.625 176.300 0.008 0.000 0.986 14 D CA 0.925 54.931 54.000 0.009 0.000 0.899 14 D CB -0.113 40.693 40.800 0.009 0.000 0.902 14 D HN 0.461 nan 8.370 nan 0.000 0.530 15 T N -1.715 112.844 114.554 0.010 0.000 3.048 15 T HA 0.092 4.442 4.350 0.001 0.000 0.254 15 T C 0.847 175.552 174.700 0.008 0.000 0.942 15 T CA 0.171 62.276 62.100 0.009 0.000 0.931 15 T CB 1.096 69.970 68.868 0.010 0.000 1.220 15 T HN 0.220 nan 8.240 nan 0.000 0.503 16 T N -0.419 114.140 114.554 0.010 0.000 2.812 16 T HA 0.510 4.861 4.350 0.001 0.000 0.294 16 T C -0.132 174.573 174.700 0.008 0.000 1.159 16 T CA -0.760 61.345 62.100 0.008 0.000 1.008 16 T CB 2.363 71.236 68.868 0.008 0.000 1.289 16 T HN -0.090 nan 8.240 nan 0.000 0.514 17 E N -0.115 120.088 120.200 0.005 0.000 2.442 17 E HA 0.093 4.443 4.350 0.001 0.000 0.195 17 E C 0.231 176.834 176.600 0.005 0.000 1.030 17 E CA 0.027 56.429 56.400 0.004 0.000 0.869 17 E CB 0.227 29.927 29.700 -0.000 0.000 0.857 17 E HN 0.430 nan 8.360 nan 0.000 0.505 18 K N 0.874 121.278 120.400 0.006 0.000 2.440 18 K HA 0.092 4.413 4.320 0.001 0.000 0.270 18 K C -0.370 176.239 176.600 0.016 0.000 0.980 18 K CA 0.332 56.623 56.287 0.007 0.000 0.953 18 K CB 0.512 33.017 32.500 0.007 0.000 0.925 18 K HN -0.129 nan 8.250 nan 0.000 0.497 19 I N 2.035 122.615 120.570 0.017 0.000 2.828 19 I HA 0.366 4.536 4.170 0.001 0.000 0.302 19 I C -0.809 175.333 176.117 0.041 0.000 1.101 19 I CA -0.558 60.760 61.300 0.030 0.000 1.031 19 I CB 1.951 39.965 38.000 0.023 0.000 1.231 19 I HN 0.427 nan 8.210 nan 0.000 0.427 20 I N 4.296 124.905 120.570 0.065 0.000 2.378 20 I HA 0.692 4.863 4.170 0.001 0.000 0.291 20 I C -0.353 175.835 176.117 0.119 0.000 0.992 20 I CA -0.609 60.745 61.300 0.090 0.000 1.154 20 I CB 1.719 39.781 38.000 0.104 0.000 1.315 20 I HN 0.603 nan 8.210 nan 0.000 0.448 21 A N 4.805 127.719 122.820 0.155 0.000 2.318 21 A HA 0.608 4.928 4.320 0.001 0.000 0.317 21 A C -0.628 177.166 177.584 0.351 0.000 1.159 21 A CA -0.495 51.671 52.037 0.215 0.000 0.799 21 A CB 1.104 20.241 19.000 0.229 0.000 1.194 21 A HN 0.679 nan 8.150 nan 0.000 0.479 22 E N 1.922 122.299 120.200 0.295 0.000 2.046 22 E HA 0.441 4.791 4.350 0.001 0.000 0.279 22 E C -1.676 175.130 176.600 0.343 0.000 0.989 22 E CA -0.117 56.482 56.400 0.332 0.000 0.798 22 E CB 0.129 29.969 29.700 0.234 0.000 1.086 22 E HN 0.479 nan 8.360 nan 0.000 0.399 23 Y N 4.361 124.845 120.300 0.307 0.000 2.365 23 Y HA 0.304 4.855 4.550 0.001 0.000 0.340 23 Y C 0.186 176.264 175.900 0.298 0.000 1.016 23 Y CA -0.405 57.900 58.100 0.340 0.000 1.196 23 Y CB 0.529 39.309 38.460 0.534 0.000 1.167 23 Y HN 0.449 nan 8.280 nan 0.000 0.509 24 I N 4.396 125.113 120.570 0.246 0.000 2.441 24 I HA 0.409 4.580 4.170 0.001 0.000 0.295 24 I C -0.707 175.564 176.117 0.256 0.000 0.994 24 I CA -0.726 60.600 61.300 0.044 0.000 1.144 24 I CB 1.267 39.098 38.000 -0.281 0.000 1.314 24 I HN 0.741 nan 8.210 nan 0.000 0.445 25 W N 5.376 126.608 121.300 -0.112 0.000 3.003 25 W HA 0.775 5.435 4.660 0.000 0.000 0.362 25 W C -2.190 174.194 176.519 -0.225 0.000 1.213 25 W CA -0.985 56.269 57.345 -0.152 0.000 1.157 25 W CB 0.436 29.809 29.460 -0.145 0.000 1.493 25 W HN 0.075 nan 8.180 nan 0.000 0.589 26 I N 2.531 123.067 120.570 -0.057 0.000 2.377 26 I HA 0.603 4.774 4.170 0.001 0.000 0.293 26 I C 0.856 176.946 176.117 -0.046 0.000 0.987 26 I CA -0.615 60.522 61.300 -0.272 0.000 1.185 26 I CB 1.234 38.941 38.000 -0.489 0.000 1.341 26 I HN 0.726 nan 8.210 nan 0.000 0.455 27 G N 2.892 111.616 108.800 -0.125 0.000 2.537 27 G HA2 0.365 4.326 3.960 0.001 0.000 0.297 27 G HA3 0.365 4.326 3.960 0.001 0.000 0.297 27 G C 1.030 175.950 174.900 0.033 0.000 1.310 27 G CA -0.128 44.973 45.100 0.001 0.000 1.027 27 G HN 0.787 nan 8.290 nan 0.000 0.505 28 G N -0.558 108.281 108.800 0.065 0.000 2.485 28 G HA2 -0.206 3.754 3.960 0.001 0.000 0.221 28 G HA3 -0.206 3.754 3.960 0.001 0.000 0.221 28 G C 1.928 176.846 174.900 0.030 0.000 1.115 28 G CA 1.928 47.059 45.100 0.053 0.000 0.751 28 G HN 1.063 nan 8.290 nan 0.000 0.567 29 S N -0.650 115.063 115.700 0.022 0.000 2.562 29 S HA 0.338 4.809 4.470 0.001 0.000 0.221 29 S C 2.074 176.696 174.600 0.037 0.000 0.975 29 S CA 0.925 59.142 58.200 0.029 0.000 0.918 29 S CB -0.143 63.075 63.200 0.030 0.000 0.772 29 S HN 1.534 nan 8.310 nan 0.000 0.531 30 G N 1.014 109.826 108.800 0.020 0.000 2.257 30 G HA2 -0.272 3.689 3.960 0.001 0.000 0.267 30 G HA3 -0.272 3.689 3.960 0.001 0.000 0.267 30 G C 0.713 175.662 174.900 0.082 0.000 0.984 30 G CA 0.793 45.910 45.100 0.030 0.000 0.626 30 G HN 0.498 nan 8.290 nan 0.000 0.540 31 M N 1.368 121.023 119.600 0.092 0.000 2.306 31 M HA 0.209 4.690 4.480 0.001 0.000 0.292 31 M C -0.031 176.347 176.300 0.130 0.000 1.018 31 M CA 0.399 55.807 55.300 0.180 0.000 1.007 31 M CB 0.353 33.041 32.600 0.148 0.000 1.510 31 M HN 0.477 nan 8.290 nan 0.000 0.537 32 D N 1.434 121.844 120.400 0.017 0.000 2.349 32 D HA 0.338 4.978 4.640 0.001 0.000 0.232 32 D C -0.549 175.671 176.300 -0.133 0.000 1.071 32 D CA -0.273 53.711 54.000 -0.026 0.000 0.832 32 D CB 1.710 42.484 40.800 -0.043 0.000 1.086 32 D HN 0.125 nan 8.370 nan 0.000 0.504 33 L N 2.193 123.362 121.223 -0.091 0.000 2.349 33 L HA 0.386 4.727 4.340 0.001 0.000 0.275 33 L C 0.837 177.520 176.870 -0.313 0.000 1.115 33 L CA -0.469 54.272 54.840 -0.165 0.000 0.820 33 L CB 0.735 42.842 42.059 0.079 0.000 1.135 33 L HN 0.181 nan 8.230 nan 0.000 0.445 34 R N 1.894 121.990 120.500 -0.673 0.000 2.837 34 R HA 0.775 5.116 4.340 0.001 0.000 0.271 34 R C -1.020 174.648 176.300 -1.053 0.000 0.993 34 R CA -0.785 54.723 56.100 -0.986 0.000 0.931 34 R CB 2.129 31.423 30.300 -1.677 0.000 1.206 34 R HN 0.709 nan 8.270 nan 0.000 0.474 35 S N 0.041 115.307 115.700 -0.723 0.000 2.552 35 S HA 0.600 5.071 4.470 0.001 0.000 0.272 35 S C -1.385 173.229 174.600 0.024 0.000 1.150 35 S CA -0.980 57.080 58.200 -0.235 0.000 0.849 35 S CB 2.183 65.408 63.200 0.041 0.000 1.113 35 S HN 0.681 nan 8.310 nan 0.000 0.458 36 K N 0.699 121.267 120.400 0.280 0.000 2.522 36 K HA 0.913 5.234 4.320 0.001 0.000 0.275 36 K C -1.110 175.744 176.600 0.423 0.000 1.006 36 K CA -1.213 55.233 56.287 0.265 0.000 0.890 36 K CB 1.631 34.231 32.500 0.168 0.000 1.475 36 K HN 1.057 nan 8.250 nan 0.000 0.441 37 A N 1.036 124.099 122.820 0.405 0.000 2.374 37 A HA 0.774 5.095 4.320 0.001 0.000 0.317 37 A C -1.085 176.737 177.584 0.396 0.000 1.094 37 A CA -1.002 51.279 52.037 0.407 0.000 0.765 37 A CB 1.224 20.381 19.000 0.261 0.000 1.268 37 A HN 0.855 nan 8.150 nan 0.000 0.438 38 R N 0.186 120.801 120.500 0.192 0.000 2.771 38 R HA 0.727 5.068 4.340 0.001 0.000 0.274 38 R C -1.343 174.936 176.300 -0.035 0.000 0.987 38 R CA -0.524 55.535 56.100 -0.068 0.000 0.908 38 R CB 1.268 31.154 30.300 -0.690 0.000 1.213 38 R HN 0.441 nan 8.270 nan 0.000 0.468 39 T N 3.164 117.688 114.554 -0.050 0.000 2.817 39 T HA 0.362 4.713 4.350 0.001 0.000 0.293 39 T C 0.099 174.761 174.700 -0.063 0.000 0.964 39 T CA -0.459 61.625 62.100 -0.027 0.000 1.085 39 T CB 0.506 69.367 68.868 -0.012 0.000 0.921 39 T HN 0.264 nan 8.240 nan 0.000 0.502 40 L N 4.542 125.745 121.223 -0.033 0.000 2.333 40 L HA 0.367 4.707 4.340 0.001 0.000 0.269 40 L C -1.606 175.249 176.870 -0.024 0.000 1.010 40 L CA -2.704 52.112 54.840 -0.039 0.000 0.818 40 L CB 2.155 44.202 42.059 -0.020 0.000 1.306 40 L HN 0.347 nan 8.230 nan 0.000 0.430 41 P HA -0.026 nan 4.420 nan 0.000 0.220 41 P C 0.294 177.586 177.300 -0.012 0.000 1.148 41 P CA 0.542 63.630 63.100 -0.020 0.000 0.803 41 P CB 0.353 32.039 31.700 -0.023 0.000 0.782 42 G N -2.418 106.375 108.800 -0.012 0.000 2.550 42 G HA2 0.440 4.401 3.960 0.001 0.000 0.293 42 G HA3 0.440 4.401 3.960 0.001 0.000 0.293 42 G C -3.267 171.629 174.900 -0.008 0.000 1.402 42 G CA -1.078 44.017 45.100 -0.008 0.000 0.784 42 G HN -0.353 nan 8.290 nan 0.000 0.482 43 P HA 0.335 nan 4.420 nan 0.000 0.266 43 P C -0.578 176.712 177.300 -0.018 0.000 1.186 43 P CA -0.040 63.053 63.100 -0.010 0.000 0.767 43 P CB 0.960 32.653 31.700 -0.013 0.000 0.820 44 V N 2.285 122.185 119.914 -0.023 0.000 2.733 44 V HA 0.277 4.397 4.120 0.001 0.000 0.306 44 V C 0.599 176.665 176.094 -0.046 0.000 1.084 44 V CA -0.329 61.952 62.300 -0.032 0.000 0.905 44 V CB 2.107 33.912 31.823 -0.030 0.000 1.010 44 V HN 0.610 nan 8.190 nan 0.000 0.424 45 T N -0.340 114.182 114.554 -0.053 0.000 2.975 45 T HA 0.166 4.516 4.350 0.001 0.000 0.257 45 T C 0.052 174.705 174.700 -0.079 0.000 1.003 45 T CA 0.020 62.078 62.100 -0.069 0.000 0.932 45 T CB 0.243 69.073 68.868 -0.064 0.000 1.087 45 T HN 0.656 nan 8.240 nan 0.000 0.512 46 D N 1.685 122.045 120.400 -0.066 0.000 2.408 46 D HA 0.387 5.028 4.640 0.001 0.000 0.243 46 D C -1.878 174.383 176.300 -0.065 0.000 1.075 46 D CA -2.479 51.482 54.000 -0.066 0.000 0.832 46 D CB 2.061 42.830 40.800 -0.051 0.000 1.162 46 D HN -0.252 nan 8.370 nan 0.000 0.515 47 P HA -0.247 nan 4.420 nan 0.000 0.219 47 P C 1.118 178.389 177.300 -0.049 0.000 1.158 47 P CA 1.604 64.665 63.100 -0.066 0.000 0.895 47 P CB -0.027 31.639 31.700 -0.056 0.000 0.792 48 S N -1.438 114.234 115.700 -0.045 0.000 2.547 48 S HA -0.047 4.424 4.470 0.001 0.000 0.235 48 S C 1.396 175.969 174.600 -0.046 0.000 0.980 48 S CA 0.771 58.943 58.200 -0.047 0.000 0.941 48 S CB -0.781 62.392 63.200 -0.045 0.000 0.763 48 S HN 0.254 nan 8.310 nan 0.000 0.532 49 K N 0.449 120.824 120.400 -0.041 0.000 2.374 49 K HA 0.351 4.671 4.320 0.001 0.000 0.196 49 K C -0.247 176.336 176.600 -0.029 0.000 1.023 49 K CA -0.081 56.184 56.287 -0.036 0.000 1.103 49 K CB 0.090 32.569 32.500 -0.035 0.000 0.848 49 K HN 0.373 nan 8.250 nan 0.000 0.528 50 L N 2.949 124.158 121.223 -0.023 0.000 2.312 50 L HA 0.293 4.633 4.340 0.001 0.000 0.281 50 L C -2.023 174.864 176.870 0.030 0.000 1.070 50 L CA -2.300 52.544 54.840 0.006 0.000 0.805 50 L CB 0.678 42.735 42.059 -0.004 0.000 1.174 50 L HN -0.065 nan 8.230 nan 0.000 0.434 51 P HA 0.120 nan 4.420 nan 0.000 0.272 51 P C -0.879 176.499 177.300 0.130 0.000 1.223 51 P CA -0.350 62.769 63.100 0.032 0.000 0.784 51 P CB 0.717 32.394 31.700 -0.039 0.000 0.923 52 K N 0.540 120.997 120.400 0.095 0.000 2.149 52 K HA 0.349 4.669 4.320 0.001 0.000 0.245 52 K C -0.356 176.408 176.600 0.273 0.000 1.024 52 K CA 0.181 56.587 56.287 0.199 0.000 0.899 52 K CB 0.332 32.887 32.500 0.091 0.000 1.038 52 K HN 0.468 nan 8.250 nan 0.000 0.496 53 W N 0.469 121.818 121.300 0.082 0.000 2.988 53 W HA 0.268 4.929 4.660 0.001 0.000 0.355 53 W C -1.506 174.988 176.519 -0.042 0.000 1.233 53 W CA -0.744 56.565 57.345 -0.060 0.000 1.176 53 W CB 0.858 30.134 29.460 -0.307 0.000 1.477 53 W HN 0.779 nan 8.180 nan 0.000 0.582 54 N N 0.917 119.557 118.700 -0.099 0.000 2.761 54 N HA 0.643 5.384 4.740 0.001 0.000 0.283 54 N C -1.552 173.627 175.510 -0.552 0.000 1.377 54 N CA -0.385 52.483 53.050 -0.304 0.000 0.791 54 N CB 2.944 41.304 38.487 -0.212 0.000 1.540 54 N HN 0.441 nan 8.380 nan 0.000 0.539 55 Y N -3.042 116.918 120.300 -0.567 0.000 2.670 55 Y HA 0.408 4.959 4.550 0.001 0.000 0.334 55 Y C -1.284 174.445 175.900 -0.285 0.000 1.185 55 Y CA -1.236 56.556 58.100 -0.514 0.000 1.053 55 Y CB 0.585 38.627 38.460 -0.698 0.000 1.298 55 Y HN 0.382 nan 8.280 nan 0.000 0.459 56 D N 1.073 121.497 120.400 0.040 0.000 2.398 56 D HA 0.172 4.812 4.640 0.001 0.000 0.250 56 D C 1.138 177.519 176.300 0.135 0.000 1.287 56 D CA 0.812 54.822 54.000 0.017 0.000 0.992 56 D CB 0.905 41.735 40.800 0.050 0.000 1.071 56 D HN 0.918 nan 8.370 nan 0.000 0.514 57 G N 2.175 110.901 108.800 -0.123 0.000 2.509 57 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 57 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 57 G C 1.449 176.389 174.900 0.067 0.000 1.124 57 G CA 0.788 45.888 45.100 -0.000 0.000 0.776 57 G HN 0.533 nan 8.290 nan 0.000 0.547 58 S N -0.090 115.624 115.700 0.023 0.000 2.515 58 S HA 0.054 4.524 4.470 0.001 0.000 0.231 58 S C 2.003 176.635 174.600 0.054 0.000 0.987 58 S CA 1.237 59.453 58.200 0.026 0.000 0.936 58 S CB -0.019 63.182 63.200 0.002 0.000 0.766 58 S HN 0.108 nan 8.310 nan 0.000 0.528 59 S N 1.166 116.921 115.700 0.091 0.000 2.575 59 S HA 0.125 4.595 4.470 0.001 0.000 0.215 59 S C 1.348 176.012 174.600 0.106 0.000 0.966 59 S CA 0.610 58.863 58.200 0.088 0.000 0.911 59 S CB 0.316 63.570 63.200 0.090 0.000 0.780 59 S HN 0.906 nan 8.310 nan 0.000 0.514 60 T N -2.413 112.232 114.554 0.151 0.000 3.111 60 T HA 0.454 4.805 4.350 0.001 0.000 0.284 60 T C 1.074 175.846 174.700 0.121 0.000 0.983 60 T CA 0.400 62.593 62.100 0.155 0.000 0.900 60 T CB 0.420 69.458 68.868 0.284 0.000 1.132 60 T HN 0.370 nan 8.240 nan 0.000 0.531 61 G N 1.647 110.500 108.800 0.089 0.000 2.225 61 G HA2 -0.244 3.716 3.960 0.001 0.000 0.264 61 G HA3 -0.244 3.716 3.960 0.001 0.000 0.264 61 G C 0.223 175.157 174.900 0.057 0.000 1.060 61 G CA 0.441 45.575 45.100 0.057 0.000 0.833 61 G HN 0.599 nan 8.290 nan 0.000 0.498 62 Q N -1.464 118.377 119.800 0.068 0.000 2.113 62 Q HA 0.601 4.941 4.340 0.001 0.000 0.225 62 Q C 0.582 176.574 176.000 -0.013 0.000 0.786 62 Q CA 0.637 56.467 55.803 0.045 0.000 0.989 62 Q CB 1.421 30.227 28.738 0.113 0.000 1.174 62 Q HN 1.300 nan 8.270 nan 0.000 0.470 63 A N 1.369 124.179 122.820 -0.017 0.000 2.599 63 A HA 0.627 4.948 4.320 0.001 0.000 0.294 63 A C -2.947 174.619 177.584 -0.031 0.000 1.055 63 A CA -1.153 50.854 52.037 -0.049 0.000 0.683 63 A CB 1.117 20.057 19.000 -0.101 0.000 1.278 63 A HN -0.145 nan 8.150 nan 0.000 0.412 64 P HA 0.313 nan 4.420 nan 0.000 0.279 64 P C 1.025 178.309 177.300 -0.027 0.000 1.252 64 P CA 0.380 63.466 63.100 -0.024 0.000 0.811 64 P CB 1.054 32.740 31.700 -0.023 0.000 1.035 65 G N 1.655 110.445 108.800 -0.018 0.000 2.442 65 G HA2 -0.251 3.710 3.960 0.001 0.000 0.219 65 G HA3 -0.251 3.710 3.960 0.001 0.000 0.219 65 G C 0.957 175.843 174.900 -0.023 0.000 1.141 65 G CA 0.703 45.792 45.100 -0.018 0.000 0.763 65 G HN 0.508 nan 8.290 nan 0.000 0.554 66 E N -0.024 120.163 120.200 -0.023 0.000 2.216 66 E HA 0.073 4.423 4.350 0.001 0.000 0.192 66 E C 0.480 177.062 176.600 -0.031 0.000 0.988 66 E CA 0.859 57.245 56.400 -0.023 0.000 0.834 66 E CB 0.180 29.869 29.700 -0.019 0.000 0.772 66 E HN 0.346 nan 8.360 nan 0.000 0.479 67 D N -0.593 119.784 120.400 -0.039 0.000 2.502 67 D HA 0.130 4.771 4.640 0.001 0.000 0.301 67 D C 0.234 176.491 176.300 -0.071 0.000 1.202 67 D CA -0.074 53.896 54.000 -0.050 0.000 0.878 67 D CB 0.199 40.971 40.800 -0.046 0.000 1.062 67 D HN -0.020 nan 8.370 nan 0.000 0.499 68 S N 0.640 116.293 115.700 -0.078 0.000 2.486 68 S HA 0.095 4.566 4.470 0.001 0.000 0.220 68 S C 0.666 175.166 174.600 -0.167 0.000 1.011 68 S CA -0.132 58.009 58.200 -0.097 0.000 0.921 68 S CB -0.066 63.092 63.200 -0.070 0.000 0.785 68 S HN 0.291 nan 8.310 nan 0.000 0.517 69 E N 1.329 121.426 120.200 -0.172 0.000 2.360 69 E HA 0.442 4.793 4.350 0.001 0.000 0.269 69 E C -1.093 175.310 176.600 -0.328 0.000 1.022 69 E CA -0.298 55.953 56.400 -0.248 0.000 0.887 69 E CB 1.364 30.963 29.700 -0.169 0.000 0.990 69 E HN 0.125 nan 8.360 nan 0.000 0.426 70 V N 3.919 123.499 119.914 -0.558 0.000 2.914 70 V HA 0.380 4.500 4.120 0.001 0.000 0.314 70 V C -0.385 175.387 176.094 -0.538 0.000 1.084 70 V CA -0.939 60.992 62.300 -0.614 0.000 0.963 70 V CB 2.014 33.277 31.823 -0.933 0.000 1.025 70 V HN 0.529 nan 8.190 nan 0.000 0.432 71 I N 3.765 124.175 120.570 -0.266 0.000 2.441 71 I HA 0.494 4.665 4.170 0.001 0.000 0.295 71 I C -0.508 175.654 176.117 0.075 0.000 0.994 71 I CA -0.514 60.763 61.300 -0.038 0.000 1.144 71 I CB 1.687 39.755 38.000 0.114 0.000 1.314 71 I HN 0.379 nan 8.210 nan 0.000 0.445 72 L N 6.088 127.436 121.223 0.208 0.000 2.287 72 L HA 0.360 4.700 4.340 0.001 0.000 0.287 72 L C -1.061 176.160 176.870 0.586 0.000 1.022 72 L CA -0.709 54.331 54.840 0.333 0.000 0.814 72 L CB 0.943 43.199 42.059 0.329 0.000 1.217 72 L HN 0.325 nan 8.230 nan 0.000 0.420 73 Y N 3.780 124.244 120.300 0.274 0.000 2.385 73 Y HA 0.348 4.898 4.550 0.001 0.000 0.341 73 Y C -2.065 173.941 175.900 0.176 0.000 0.965 73 Y CA -3.751 54.475 58.100 0.210 0.000 1.180 73 Y CB 0.616 39.205 38.460 0.215 0.000 1.139 73 Y HN 0.363 nan 8.280 nan 0.000 0.502 74 P HA 0.014 nan 4.420 nan 0.000 0.262 74 P C 0.234 177.594 177.300 0.101 0.000 1.182 74 P CA 0.434 63.583 63.100 0.082 0.000 0.761 74 P CB 0.863 32.556 31.700 -0.012 0.000 0.795 75 Q N 1.441 121.298 119.800 0.094 0.000 2.313 75 Q HA 0.371 4.711 4.340 0.001 0.000 0.263 75 Q C 0.206 176.232 176.000 0.043 0.000 0.820 75 Q CA 0.372 56.235 55.803 0.100 0.000 0.974 75 Q CB 1.061 29.894 28.738 0.158 0.000 1.156 75 Q HN 0.500 nan 8.270 nan 0.000 0.517 76 A N 0.849 123.682 122.820 0.022 0.000 2.520 76 A HA 0.719 5.039 4.320 0.001 0.000 0.298 76 A C -1.224 176.239 177.584 -0.202 0.000 1.051 76 A CA -0.527 51.448 52.037 -0.104 0.000 0.690 76 A CB 1.276 20.287 19.000 0.017 0.000 1.281 76 A HN 0.114 nan 8.150 nan 0.000 0.402 77 I N 1.485 121.776 120.570 -0.466 0.000 2.474 77 I HA 0.634 4.805 4.170 0.001 0.000 0.294 77 I C -1.202 174.476 176.117 -0.732 0.000 1.005 77 I CA -0.401 60.680 61.300 -0.365 0.000 1.113 77 I CB 1.723 39.584 38.000 -0.231 0.000 1.289 77 I HN 0.627 nan 8.210 nan 0.000 0.436 78 F N 3.195 123.124 119.950 -0.034 0.000 2.629 78 F HA 0.474 5.002 4.527 0.001 0.000 0.316 78 F C -0.108 175.671 175.800 -0.035 0.000 1.081 78 F CA -1.043 56.934 58.000 -0.038 0.000 0.954 78 F CB 1.300 40.288 39.000 -0.021 0.000 1.337 78 F HN 0.171 nan 8.300 nan 0.000 0.474 79 K N 0.613 121.089 120.400 0.128 0.000 2.270 79 K HA 0.141 4.461 4.320 0.001 0.000 0.276 79 K C -0.816 175.898 176.600 0.190 0.000 1.023 79 K CA -0.528 55.801 56.287 0.070 0.000 0.955 79 K CB 0.440 32.837 32.500 -0.171 0.000 0.975 79 K HN 0.405 nan 8.250 nan 0.000 0.471 80 D N 3.930 124.455 120.400 0.208 0.000 2.336 80 D HA 0.053 4.694 4.640 0.001 0.000 0.249 80 D C -1.648 174.718 176.300 0.110 0.000 1.213 80 D CA -2.171 51.936 54.000 0.178 0.000 0.870 80 D CB 1.135 42.056 40.800 0.201 0.000 1.076 80 D HN 0.238 nan 8.370 nan 0.000 0.483 81 P HA -0.004 nan 4.420 nan 0.000 0.241 81 P C 0.974 177.916 177.300 -0.596 0.000 1.191 81 P CA 0.465 63.256 63.100 -0.515 0.000 0.771 81 P CB 0.092 31.418 31.700 -0.624 0.000 0.929 82 F N 0.537 120.482 119.950 -0.008 0.000 2.222 82 F HA 0.197 4.724 4.527 0.000 0.000 0.285 82 F C 2.642 178.440 175.800 -0.003 0.000 1.068 82 F CA 0.514 58.506 58.000 -0.013 0.000 1.265 82 F CB -0.722 38.293 39.000 0.024 0.000 1.087 82 F HN -0.317 nan 8.300 nan 0.000 0.511 83 R N 0.341 120.974 120.500 0.221 0.000 2.236 83 R HA 0.116 4.457 4.340 0.001 0.000 0.208 83 R C 0.596 176.947 176.300 0.086 0.000 1.036 83 R CA 0.140 56.326 56.100 0.142 0.000 1.001 83 R CB -0.154 30.239 30.300 0.155 0.000 0.896 83 R HN 0.222 nan 8.270 nan 0.000 0.464 84 R N -1.443 119.097 120.500 0.066 0.000 3.748 84 R HA -0.296 4.045 4.340 0.001 0.000 0.513 84 R C 0.948 177.323 176.300 0.125 0.000 0.241 84 R CA 1.016 57.162 56.100 0.078 0.000 1.601 84 R CB -1.518 28.757 30.300 -0.041 0.000 0.984 84 R HN 0.469 nan 8.270 nan 0.000 0.573 85 G N -0.342 108.531 108.800 0.121 0.000 2.611 85 G HA2 -0.384 3.576 3.960 0.001 0.000 0.301 85 G HA3 -0.384 3.576 3.960 0.001 0.000 0.301 85 G C 0.147 175.102 174.900 0.091 0.000 1.233 85 G CA 0.696 45.851 45.100 0.091 0.000 0.993 85 G HN 0.642 nan 8.290 nan 0.000 0.553 86 N N 2.355 121.093 118.700 0.062 0.000 2.268 86 N HA 0.084 4.825 4.740 0.001 0.000 0.204 86 N C 0.380 175.922 175.510 0.053 0.000 1.124 86 N CA 0.048 53.124 53.050 0.044 0.000 0.838 86 N CB -0.135 38.367 38.487 0.024 0.000 0.994 86 N HN 0.473 nan 8.380 nan 0.000 0.489 87 N N 1.401 120.150 118.700 0.081 0.000 2.467 87 N HA 0.253 4.994 4.740 0.001 0.000 0.262 87 N C 0.390 175.962 175.510 0.105 0.000 1.234 87 N CA 0.078 53.184 53.050 0.093 0.000 0.952 87 N CB 1.468 40.022 38.487 0.112 0.000 1.158 87 N HN 0.178 nan 8.380 nan 0.000 0.463 88 I N -2.626 118.008 120.570 0.106 0.000 2.969 88 I HA 0.524 4.694 4.170 0.001 0.000 0.307 88 I C -1.081 175.111 176.117 0.125 0.000 1.149 88 I CA -1.083 60.276 61.300 0.100 0.000 1.008 88 I CB 1.697 39.723 38.000 0.043 0.000 1.232 88 I HN 0.124 nan 8.210 nan 0.000 0.435 89 L N 4.128 125.436 121.223 0.143 0.000 2.325 89 L HA 0.743 5.083 4.340 0.001 0.000 0.278 89 L C -0.818 176.119 176.870 0.112 0.000 1.023 89 L CA -1.165 53.752 54.840 0.128 0.000 0.811 89 L CB 1.970 44.117 42.059 0.146 0.000 1.249 89 L HN 0.408 nan 8.230 nan 0.000 0.431 90 V N 3.121 123.046 119.914 0.018 0.000 2.462 90 V HA 0.258 4.379 4.120 0.001 0.000 0.288 90 V C -0.084 176.010 176.094 0.000 0.000 1.020 90 V CA -0.391 61.870 62.300 -0.066 0.000 0.857 90 V CB 1.504 33.095 31.823 -0.386 0.000 1.013 90 V HN 0.712 nan 8.190 nan 0.000 0.431 91 M N 5.111 124.789 119.600 0.131 0.000 2.219 91 M HA 0.455 4.936 4.480 0.001 0.000 0.353 91 M C -0.350 176.044 176.300 0.156 0.000 1.304 91 M CA 0.687 56.086 55.300 0.166 0.000 1.115 91 M CB 0.196 32.968 32.600 0.288 0.000 1.664 91 M HN 0.744 nan 8.290 nan 0.000 0.459 92 C N 2.590 122.002 119.300 0.186 0.000 2.871 92 C HA 0.808 5.269 4.460 0.001 0.000 0.351 92 C C -0.583 174.527 174.990 0.200 0.000 1.338 92 C CA -0.686 58.467 59.018 0.225 0.000 1.686 92 C CB 2.257 30.175 27.740 0.298 0.000 2.135 92 C HN 0.807 nan 8.230 nan 0.000 0.476 93 D N -0.663 119.861 120.400 0.207 0.000 2.857 93 D HA 0.561 5.201 4.640 0.001 0.000 0.227 93 D C -1.475 174.817 176.300 -0.013 0.000 1.192 93 D CA -0.055 54.002 54.000 0.095 0.000 0.857 93 D CB 1.688 42.658 40.800 0.283 0.000 1.645 93 D HN 0.656 nan 8.370 nan 0.000 0.482 94 C N 2.874 121.977 119.300 -0.328 0.000 2.417 94 C HA 0.729 5.190 4.460 0.001 0.000 0.324 94 C C -0.865 173.631 174.990 -0.824 0.000 1.240 94 C CA -0.618 58.183 59.018 -0.362 0.000 1.632 94 C CB -0.277 27.378 27.740 -0.141 0.000 2.241 94 C HN 0.489 nan 8.230 nan 0.000 0.499 95 Y N -0.021 120.065 120.300 -0.358 0.000 2.581 95 Y HA 0.536 5.087 4.550 0.001 0.000 0.345 95 Y C 0.798 176.544 175.900 -0.258 0.000 1.036 95 Y CA -0.700 57.176 58.100 -0.373 0.000 1.042 95 Y CB 1.354 39.462 38.460 -0.588 0.000 1.289 95 Y HN 0.711 nan 8.280 nan 0.000 0.471 96 T N -1.574 112.950 114.554 -0.051 0.000 2.813 96 T HA 0.172 4.522 4.350 0.001 0.000 0.297 96 T C -2.091 172.598 174.700 -0.018 0.000 1.036 96 T CA -1.518 60.545 62.100 -0.062 0.000 1.044 96 T CB 1.063 69.896 68.868 -0.059 0.000 0.993 96 T HN 0.379 nan 8.240 nan 0.000 0.535 97 P HA 0.126 nan 4.420 nan 0.000 0.226 97 P C 1.101 178.404 177.300 0.006 0.000 1.153 97 P CA 0.644 63.739 63.100 -0.010 0.000 0.777 97 P CB -0.257 31.425 31.700 -0.030 0.000 0.794 98 A N -0.624 122.194 122.820 -0.003 0.000 2.238 98 A HA 0.416 4.737 4.320 0.001 0.000 0.208 98 A C 1.732 179.324 177.584 0.013 0.000 1.177 98 A CA 0.812 52.850 52.037 0.001 0.000 0.804 98 A CB -1.285 17.709 19.000 -0.009 0.000 0.823 98 A HN 0.254 nan 8.150 nan 0.000 0.482 99 G N -0.850 107.968 108.800 0.029 0.000 2.175 99 G HA2 -0.192 3.768 3.960 0.001 0.000 0.244 99 G HA3 -0.192 3.768 3.960 0.001 0.000 0.244 99 G C -0.180 174.751 174.900 0.051 0.000 0.982 99 G CA 0.153 45.270 45.100 0.030 0.000 0.641 99 G HN 0.491 nan 8.290 nan 0.000 0.527 100 E N 1.767 121.984 120.200 0.028 0.000 2.338 100 E HA 0.302 4.652 4.350 0.001 0.000 0.272 100 E C -2.211 174.347 176.600 -0.070 0.000 1.029 100 E CA -1.626 54.752 56.400 -0.037 0.000 0.872 100 E CB 1.217 30.875 29.700 -0.070 0.000 1.015 100 E HN 0.300 nan 8.360 nan 0.000 0.417 101 P HA 0.092 nan 4.420 nan 0.000 0.276 101 P C 0.224 177.287 177.300 -0.395 0.000 1.235 101 P CA -0.161 62.548 63.100 -0.652 0.000 0.772 101 P CB 0.340 31.533 31.700 -0.845 0.000 0.871 102 I N 1.711 122.058 120.570 -0.373 0.000 2.882 102 I HA 0.236 4.407 4.170 0.001 0.000 0.286 102 I C -1.471 174.544 176.117 -0.170 0.000 1.139 102 I CA -2.322 58.847 61.300 -0.218 0.000 1.379 102 I CB -0.384 37.508 38.000 -0.181 0.000 1.410 102 I HN 0.107 nan 8.210 nan 0.000 0.594 103 P HA -0.156 nan 4.420 nan 0.000 0.218 103 P C 1.143 178.414 177.300 -0.048 0.000 1.146 103 P CA 1.656 64.717 63.100 -0.065 0.000 0.813 103 P CB -0.233 31.443 31.700 -0.040 0.000 0.778 104 T N -5.350 109.173 114.554 -0.052 0.000 3.081 104 T HA 0.005 4.356 4.350 0.001 0.000 0.250 104 T C 0.710 175.381 174.700 -0.049 0.000 1.100 104 T CA -0.287 61.796 62.100 -0.028 0.000 1.038 104 T CB -1.075 67.787 68.868 -0.009 0.000 0.962 104 T HN 0.118 nan 8.240 nan 0.000 0.516 105 N N 1.751 120.385 118.700 -0.111 0.000 2.421 105 N HA 0.067 4.808 4.740 0.001 0.000 0.260 105 N C 0.923 176.385 175.510 -0.080 0.000 1.173 105 N CA -0.461 52.497 53.050 -0.153 0.000 0.960 105 N CB 0.247 38.532 38.487 -0.336 0.000 1.273 105 N HN 0.029 nan 8.380 nan 0.000 0.497 106 K N 2.464 122.857 120.400 -0.012 0.000 2.374 106 K HA -0.006 4.314 4.320 0.001 0.000 0.196 106 K C 1.489 178.048 176.600 -0.068 0.000 1.023 106 K CA 0.010 56.327 56.287 0.050 0.000 1.103 106 K CB 0.211 32.821 32.500 0.182 0.000 0.848 106 K HN 0.547 nan 8.250 nan 0.000 0.528 107 R N 0.153 120.456 120.500 -0.330 0.000 2.075 107 R HA -0.139 4.201 4.340 0.001 0.000 0.232 107 R C 1.951 178.141 176.300 -0.183 0.000 1.126 107 R CA 1.201 56.905 56.100 -0.661 0.000 0.963 107 R CB -0.224 29.656 30.300 -0.701 0.000 0.858 107 R HN 0.155 nan 8.270 nan 0.000 0.435 108 Y N 1.022 121.219 120.300 -0.171 0.000 2.070 108 Y HA -0.303 4.247 4.550 0.001 0.000 0.280 108 Y C 2.484 178.377 175.900 -0.011 0.000 1.148 108 Y CA 2.389 60.459 58.100 -0.048 0.000 1.125 108 Y CB -0.284 38.142 38.460 -0.056 0.000 0.975 108 Y HN 0.078 nan 8.280 nan 0.000 0.492 109 S N 0.487 116.245 115.700 0.097 0.000 2.359 109 S HA -0.327 4.144 4.470 0.001 0.000 0.223 109 S C 2.227 176.799 174.600 -0.046 0.000 1.039 109 S CA 1.365 59.568 58.200 0.005 0.000 1.042 109 S CB -1.075 62.158 63.200 0.055 0.000 0.915 109 S HN 0.657 nan 8.310 nan 0.000 0.439 110 A N 1.664 124.490 122.820 0.010 0.000 1.908 110 A HA 0.054 4.375 4.320 0.001 0.000 0.218 110 A C 2.389 180.072 177.584 0.165 0.000 1.181 110 A CA 1.866 53.956 52.037 0.089 0.000 0.627 110 A CB -1.190 17.957 19.000 0.244 0.000 0.818 110 A HN 0.545 nan 8.150 nan 0.000 0.445 111 A N -0.371 122.500 122.820 0.085 0.000 1.877 111 A HA -0.176 4.145 4.320 0.001 0.000 0.216 111 A C 2.136 179.736 177.584 0.027 0.000 1.186 111 A CA 1.808 53.908 52.037 0.105 0.000 0.620 111 A CB -0.490 18.516 19.000 0.010 0.000 0.822 111 A HN 0.454 nan 8.150 nan 0.000 0.443 112 K N -0.434 119.887 120.400 -0.132 0.000 2.032 112 K HA -0.214 4.106 4.320 0.001 0.000 0.218 112 K C 1.894 178.450 176.600 -0.073 0.000 1.054 112 K CA 2.071 58.274 56.287 -0.139 0.000 0.941 112 K CB -0.642 31.736 32.500 -0.204 0.000 0.720 112 K HN 0.601 nan 8.250 nan 0.000 0.449 113 I N 0.000 120.498 120.570 -0.121 0.000 2.248 113 I HA -0.276 3.895 4.170 0.001 0.000 0.248 113 I C 2.044 178.049 176.117 -0.186 0.000 1.107 113 I CA 1.382 62.563 61.300 -0.199 0.000 1.373 113 I CB -0.320 37.468 38.000 -0.353 0.000 1.055 113 I HN 0.048 nan 8.210 nan 0.000 0.418 114 F N 0.222 120.214 119.950 0.070 0.000 2.558 114 F HA -0.043 4.485 4.527 0.001 0.000 0.298 114 F C 2.543 178.390 175.800 0.078 0.000 1.119 114 F CA 0.619 58.681 58.000 0.104 0.000 1.451 114 F CB -0.453 38.628 39.000 0.134 0.000 1.091 114 F HN -0.070 nan 8.300 nan 0.000 0.563 115 S N -0.914 114.890 115.700 0.172 0.000 2.371 115 S HA -0.084 4.387 4.470 0.001 0.000 0.219 115 S C 0.996 175.642 174.600 0.077 0.000 1.040 115 S CA 0.461 58.726 58.200 0.109 0.000 0.958 115 S CB -0.475 62.761 63.200 0.059 0.000 0.860 115 S HN 0.299 nan 8.310 nan 0.000 0.487 116 S N 3.310 119.038 115.700 0.046 0.000 3.332 116 S HA -0.046 4.424 4.470 0.001 0.000 0.395 116 S C -1.860 172.774 174.600 0.057 0.000 1.180 116 S CA -0.681 57.541 58.200 0.036 0.000 0.985 116 S CB 0.388 63.596 63.200 0.014 0.000 0.694 116 S HN 0.058 nan 8.310 nan 0.000 0.502 117 P HA -0.099 nan 4.420 nan 0.000 0.219 117 P C 1.496 178.829 177.300 0.055 0.000 1.150 117 P CA 1.041 64.173 63.100 0.053 0.000 0.814 117 P CB 0.003 31.727 31.700 0.040 0.000 0.787 118 E N -0.095 120.136 120.200 0.051 0.000 2.274 118 E HA -0.062 4.288 4.350 0.001 0.000 0.194 118 E C 1.659 178.301 176.600 0.071 0.000 0.996 118 E CA 1.000 57.431 56.400 0.052 0.000 0.840 118 E CB -1.221 28.505 29.700 0.044 0.000 0.772 118 E HN 0.109 nan 8.360 nan 0.000 0.491 119 V N 1.955 121.920 119.914 0.086 0.000 2.300 119 V HA -0.070 4.051 4.120 0.001 0.000 0.241 119 V C 2.717 178.907 176.094 0.160 0.000 1.034 119 V CA 1.607 63.984 62.300 0.128 0.000 1.021 119 V CB -0.897 30.992 31.823 0.110 0.000 0.662 119 V HN 0.393 nan 8.190 nan 0.000 0.458 120 A N 0.374 123.286 122.820 0.153 0.000 1.917 120 A HA -0.243 4.078 4.320 0.001 0.000 0.219 120 A C 2.418 180.064 177.584 0.103 0.000 1.182 120 A CA 2.504 54.630 52.037 0.149 0.000 0.633 120 A CB -0.938 18.137 19.000 0.125 0.000 0.819 120 A HN 0.611 nan 8.150 nan 0.000 0.448 121 A N -0.656 122.209 122.820 0.075 0.000 1.892 121 A HA -0.208 4.113 4.320 0.001 0.000 0.218 121 A C 1.931 179.533 177.584 0.029 0.000 1.188 121 A CA 1.791 53.856 52.037 0.046 0.000 0.631 121 A CB -0.475 18.548 19.000 0.037 0.000 0.822 121 A HN 0.498 nan 8.150 nan 0.000 0.447 122 E N -0.628 119.596 120.200 0.040 0.000 2.338 122 E HA -0.091 4.259 4.350 0.001 0.000 0.197 122 E C 0.080 176.662 176.600 -0.030 0.000 1.007 122 E CA 0.474 56.879 56.400 0.008 0.000 0.849 122 E CB -0.219 29.508 29.700 0.044 0.000 0.774 122 E HN 0.683 nan 8.360 nan 0.000 0.506 123 E N 0.979 121.202 120.200 0.038 0.000 2.369 123 E HA -0.163 4.188 4.350 0.001 0.000 0.165 123 E C -2.407 174.189 176.600 -0.005 0.000 1.622 123 E CA -0.242 56.189 56.400 0.051 0.000 0.660 123 E CB -0.299 29.406 29.700 0.008 0.000 1.085 123 E HN 0.079 nan 8.360 nan 0.000 0.346 124 P HA 0.166 nan 4.420 nan 0.000 0.279 124 P C -0.654 176.710 177.300 0.106 0.000 1.239 124 P CA -0.092 63.006 63.100 -0.004 0.000 0.789 124 P CB 0.416 32.261 31.700 0.242 0.000 0.933 125 W N 2.572 123.624 121.300 -0.414 0.000 2.529 125 W HA 0.404 5.065 4.660 0.001 0.000 0.321 125 W C -0.678 175.564 176.519 -0.462 0.000 1.047 125 W CA -0.134 57.023 57.345 -0.313 0.000 1.216 125 W CB 0.628 29.954 29.460 -0.223 0.000 1.357 125 W HN 0.322 nan 8.180 nan 0.000 0.489 126 Y N 1.086 121.496 120.300 0.183 0.000 2.409 126 Y HA 0.627 5.178 4.550 0.001 0.000 0.343 126 Y C 0.773 176.658 175.900 -0.025 0.000 0.973 126 Y CA -1.213 56.950 58.100 0.106 0.000 1.064 126 Y CB 2.183 40.703 38.460 0.100 0.000 1.207 126 Y HN 0.495 nan 8.280 nan 0.000 0.452 127 G N 3.480 112.338 108.800 0.097 0.000 2.660 127 G HA2 0.507 4.468 3.960 0.001 0.000 0.305 127 G HA3 0.507 4.468 3.960 0.001 0.000 0.305 127 G C -1.451 173.457 174.900 0.013 0.000 1.329 127 G CA -0.496 44.594 45.100 -0.016 0.000 1.000 127 G HN 0.618 nan 8.290 nan 0.000 0.514 128 I N 0.114 120.678 120.570 -0.010 0.000 2.336 128 I HA 0.536 4.707 4.170 0.001 0.000 0.292 128 I C -0.227 175.819 176.117 -0.119 0.000 0.991 128 I CA -0.785 60.479 61.300 -0.059 0.000 1.227 128 I CB 1.449 39.380 38.000 -0.115 0.000 1.366 128 I HN 0.390 nan 8.210 nan 0.000 0.466 129 E N 5.787 125.915 120.200 -0.121 0.000 1.986 129 E HA 0.164 4.515 4.350 0.001 0.000 0.264 129 E C -0.869 175.538 176.600 -0.322 0.000 1.023 129 E CA -0.477 55.808 56.400 -0.191 0.000 0.834 129 E CB 0.681 30.307 29.700 -0.123 0.000 1.111 129 E HN 0.507 nan 8.360 nan 0.000 0.417 130 Q N 3.234 122.728 119.800 -0.511 0.000 2.344 130 Q HA 0.049 4.389 4.340 0.001 0.000 0.253 130 Q C -0.801 175.011 176.000 -0.313 0.000 1.050 130 Q CA 0.324 55.799 55.803 -0.547 0.000 0.912 130 Q CB 0.325 28.431 28.738 -1.053 0.000 1.258 130 Q HN 0.338 nan 8.270 nan 0.000 0.443 131 E N 3.268 123.373 120.200 -0.157 0.000 2.277 131 E HA 0.453 4.804 4.350 0.001 0.000 0.274 131 E C -1.008 175.652 176.600 0.099 0.000 1.022 131 E CA -0.621 55.722 56.400 -0.096 0.000 0.853 131 E CB 0.971 30.572 29.700 -0.166 0.000 1.086 131 E HN 0.643 nan 8.360 nan 0.000 0.397 132 Y N -2.168 118.103 120.300 -0.048 0.000 2.725 132 Y HA 0.572 5.123 4.550 0.001 0.000 0.333 132 Y C -1.046 174.782 175.900 -0.119 0.000 1.242 132 Y CA -1.170 56.853 58.100 -0.128 0.000 1.059 132 Y CB 1.200 39.522 38.460 -0.230 0.000 1.306 132 Y HN 0.211 nan 8.280 nan 0.000 0.454 133 T N 2.647 117.155 114.554 -0.076 0.000 2.861 133 T HA 0.577 4.928 4.350 0.001 0.000 0.287 133 T C -0.900 173.747 174.700 -0.088 0.000 1.003 133 T CA -0.690 61.325 62.100 -0.141 0.000 0.977 133 T CB 1.390 70.123 68.868 -0.226 0.000 0.996 133 T HN 0.630 nan 8.240 nan 0.000 0.448 134 L N 3.406 124.595 121.223 -0.057 0.000 2.289 134 L HA 0.599 4.940 4.340 0.001 0.000 0.285 134 L C -0.541 176.217 176.870 -0.187 0.000 1.049 134 L CA -0.766 54.039 54.840 -0.058 0.000 0.804 134 L CB 0.757 42.850 42.059 0.057 0.000 1.195 134 L HN 0.365 nan 8.230 nan 0.000 0.428 135 L N 2.912 124.026 121.223 -0.181 0.000 2.354 135 L HA 0.444 4.784 4.340 0.001 0.000 0.269 135 L C -0.385 176.400 176.870 -0.142 0.000 1.005 135 L CA -0.861 53.850 54.840 -0.216 0.000 0.819 135 L CB 2.156 44.092 42.059 -0.205 0.000 1.311 135 L HN 0.572 nan 8.230 nan 0.000 0.423 136 Q N 2.047 121.772 119.800 -0.125 0.000 2.313 136 Q HA 0.132 4.472 4.340 0.001 0.000 0.266 136 Q C -0.338 175.626 176.000 -0.060 0.000 0.989 136 Q CA 0.001 55.761 55.803 -0.071 0.000 0.890 136 Q CB 1.138 29.854 28.738 -0.037 0.000 1.200 136 Q HN 0.282 nan 8.270 nan 0.000 0.396 137 K N 2.454 122.820 120.400 -0.057 0.000 2.489 137 K HA -0.162 4.158 4.320 0.001 0.000 0.278 137 K C -0.361 176.212 176.600 -0.044 0.000 1.000 137 K CA 0.428 56.683 56.287 -0.054 0.000 1.012 137 K CB 0.387 32.856 32.500 -0.052 0.000 0.903 137 K HN 0.676 nan 8.250 nan 0.000 0.485 138 D N 0.269 120.643 120.400 -0.043 0.000 3.000 138 D HA -0.234 4.407 4.640 0.001 0.000 0.201 138 D C 1.129 177.407 176.300 -0.036 0.000 1.381 138 D CA 2.513 56.490 54.000 -0.038 0.000 2.051 138 D CB -1.195 39.582 40.800 -0.038 0.000 1.331 138 D HN 0.795 nan 8.370 nan 0.000 0.502 139 T N -1.818 112.717 114.554 -0.031 0.000 3.043 139 T HA 0.017 4.367 4.350 0.001 0.000 0.263 139 T C 0.869 175.577 174.700 0.013 0.000 1.094 139 T CA 1.308 63.393 62.100 -0.026 0.000 1.127 139 T CB 0.015 68.868 68.868 -0.026 0.000 0.905 139 T HN 0.180 nan 8.240 nan 0.000 0.490 140 N N 0.477 119.177 118.700 -0.000 0.000 2.725 140 N HA -0.128 4.612 4.740 0.001 0.000 0.249 140 N C -0.802 174.721 175.510 0.022 0.000 1.103 140 N CA 0.756 53.797 53.050 -0.015 0.000 0.707 140 N CB -1.806 36.669 38.487 -0.020 0.000 1.043 140 N HN 0.777 nan 8.380 nan 0.000 0.553 141 W N 0.507 121.657 121.300 -0.251 0.000 2.551 141 W HA 0.368 5.029 4.660 0.001 0.000 0.330 141 W C -2.301 173.939 176.519 -0.465 0.000 1.063 141 W CA -1.876 55.258 57.345 -0.351 0.000 1.222 141 W CB 1.407 30.711 29.460 -0.260 0.000 1.349 141 W HN -0.107 nan 8.180 nan 0.000 0.536 142 P HA -0.067 nan 4.420 nan 0.000 0.266 142 P C 0.117 176.979 177.300 -0.731 0.000 1.195 142 P CA 0.275 62.658 63.100 -1.196 0.000 0.768 142 P CB 0.467 30.750 31.700 -2.362 0.000 0.838 143 L N 3.031 124.021 121.223 -0.389 0.000 2.615 143 L HA -0.086 4.255 4.340 0.001 0.000 0.284 143 L C 1.598 178.320 176.870 -0.248 0.000 1.237 143 L CA 1.641 56.368 54.840 -0.187 0.000 0.905 143 L CB -0.710 41.329 42.059 -0.033 0.000 1.149 143 L HN 0.856 nan 8.230 nan 0.000 0.499 144 G N 2.837 111.421 108.800 -0.361 0.000 2.184 144 G HA2 -0.281 3.680 3.960 0.001 0.000 0.264 144 G HA3 -0.281 3.680 3.960 0.001 0.000 0.264 144 G C -0.363 174.233 174.900 -0.508 0.000 0.975 144 G CA 0.004 44.567 45.100 -0.896 0.000 0.642 144 G HN 0.582 nan 8.290 nan 0.000 0.536 145 W N 2.310 123.305 121.300 -0.508 0.000 2.315 145 W HA 0.583 5.243 4.660 0.001 0.000 0.316 145 W C -1.611 174.868 176.519 -0.065 0.000 1.211 145 W CA -2.638 54.519 57.345 -0.315 0.000 1.201 145 W CB 0.448 29.613 29.460 -0.493 0.000 1.184 145 W HN -0.018 nan 8.180 nan 0.000 0.544 146 P HA 0.124 nan 4.420 nan 0.000 0.271 146 P C -0.168 177.217 177.300 0.143 0.000 1.216 146 P CA -0.009 63.160 63.100 0.115 0.000 0.776 146 P CB 0.900 32.630 31.700 0.049 0.000 0.881 147 I N 1.406 121.970 120.570 -0.010 0.000 2.618 147 I HA 0.126 4.297 4.170 0.001 0.000 0.284 147 I C 1.639 177.527 176.117 -0.381 0.000 1.146 147 I CA 0.774 61.929 61.300 -0.241 0.000 1.425 147 I CB -0.618 37.272 38.000 -0.183 0.000 1.383 147 I HN 0.694 nan 8.210 nan 0.000 0.562 148 G N 3.997 112.324 108.800 -0.790 0.000 2.283 148 G HA2 -0.092 3.869 3.960 0.001 0.000 0.280 148 G HA3 -0.092 3.869 3.960 0.001 0.000 0.280 148 G C 0.243 174.902 174.900 -0.401 0.000 1.029 148 G CA 0.222 44.933 45.100 -0.648 0.000 0.840 148 G HN 1.227 nan 8.290 nan 0.000 0.505 149 G N -1.887 106.715 108.800 -0.331 0.000 2.682 149 G HA2 0.795 4.755 3.960 0.001 0.000 0.303 149 G HA3 0.795 4.755 3.960 0.001 0.000 0.303 149 G C -1.263 173.492 174.900 -0.241 0.000 1.341 149 G CA -1.007 43.991 45.100 -0.171 0.000 0.784 149 G HN 0.506 nan 8.290 nan 0.000 0.497 150 F N 0.636 120.682 119.950 0.161 0.000 2.576 150 F HA 0.621 5.148 4.527 0.001 0.000 0.313 150 F C -1.826 173.839 175.800 -0.225 0.000 1.078 150 F CA -1.495 56.443 58.000 -0.103 0.000 0.921 150 F CB 2.483 41.517 39.000 0.057 0.000 1.232 150 F HN 0.288 nan 8.300 nan 0.000 0.459 151 P HA 0.261 nan 4.420 nan 0.000 0.277 151 P C -0.103 177.259 177.300 0.103 0.000 1.271 151 P CA -0.369 62.622 63.100 -0.181 0.000 0.795 151 P CB 0.441 31.872 31.700 -0.447 0.000 1.101 152 G N 0.698 109.620 108.800 0.204 0.000 2.568 152 G HA2 0.169 4.129 3.960 0.001 0.000 0.231 152 G HA3 0.169 4.129 3.960 0.001 0.000 0.231 152 G C -2.247 172.859 174.900 0.343 0.000 1.261 152 G CA -0.458 44.784 45.100 0.236 0.000 0.855 152 G HN 0.379 nan 8.290 nan 0.000 0.576 153 P HA 0.022 nan 4.420 nan 0.000 0.269 153 P C 0.256 177.673 177.300 0.194 0.000 1.211 153 P CA 0.030 63.148 63.100 0.029 0.000 0.781 153 P CB 0.412 32.063 31.700 -0.081 0.000 0.877 154 Q N 0.157 120.019 119.800 0.103 0.000 2.428 154 Q HA 0.316 4.657 4.340 0.001 0.000 0.276 154 Q C 1.126 177.172 176.000 0.076 0.000 1.059 154 Q CA 1.201 57.165 55.803 0.267 0.000 0.923 154 Q CB 0.002 28.834 28.738 0.156 0.000 1.283 154 Q HN 0.806 nan 8.270 nan 0.000 0.447 155 G N 1.320 110.141 108.800 0.036 0.000 3.714 155 G HA2 -0.143 3.818 3.960 0.001 0.000 0.146 155 G HA3 -0.143 3.818 3.960 0.001 0.000 0.146 155 G C -1.825 172.977 174.900 -0.164 0.000 2.286 155 G CA -0.060 44.993 45.100 -0.079 0.000 1.218 155 G HN 0.607 nan 8.290 nan 0.000 0.362 156 P HA 0.255 nan 4.420 nan 0.000 0.249 156 P C 0.714 177.771 177.300 -0.406 0.000 1.229 156 P CA 0.603 63.448 63.100 -0.426 0.000 0.788 156 P CB -0.160 31.239 31.700 -0.502 0.000 1.072 157 Y N -1.653 118.645 120.300 -0.003 0.000 2.347 157 Y HA 0.040 4.590 4.550 0.001 0.000 0.294 157 Y C 1.343 177.179 175.900 -0.107 0.000 1.117 157 Y CA -0.490 57.562 58.100 -0.080 0.000 1.184 157 Y CB -0.944 37.484 38.460 -0.053 0.000 1.047 157 Y HN -0.182 nan 8.280 nan 0.000 0.546 158 Y N 1.329 121.621 120.300 -0.013 0.000 2.804 158 Y HA -0.007 4.544 4.550 0.001 0.000 0.338 158 Y C 0.762 176.610 175.900 -0.086 0.000 1.252 158 Y CA -0.649 57.410 58.100 -0.069 0.000 1.576 158 Y CB -0.209 38.233 38.460 -0.031 0.000 1.223 158 Y HN 0.386 nan 8.280 nan 0.000 0.536 159 C N 3.968 122.892 119.300 -0.626 0.000 4.274 159 C HA -0.206 4.255 4.460 0.001 0.000 0.297 159 C C 1.258 176.121 174.990 -0.213 0.000 1.446 159 C CA 0.502 59.242 59.018 -0.463 0.000 2.016 159 C CB -2.479 24.918 27.740 -0.571 0.000 1.273 159 C HN 1.245 nan 8.230 nan 0.000 0.782 160 G N -0.389 108.306 108.800 -0.175 0.000 2.562 160 G HA2 0.698 4.659 3.960 0.001 0.000 0.275 160 G HA3 0.698 4.659 3.960 0.001 0.000 0.275 160 G C -0.434 174.427 174.900 -0.064 0.000 1.196 160 G CA -0.136 44.900 45.100 -0.107 0.000 0.908 160 G HN 1.103 nan 8.290 nan 0.000 0.524 161 I N -2.750 117.792 120.570 -0.046 0.000 2.892 161 I HA 0.939 5.109 4.170 0.001 0.000 0.306 161 I C 0.154 176.253 176.117 -0.030 0.000 1.078 161 I CA -0.862 60.428 61.300 -0.016 0.000 1.032 161 I CB 2.357 40.358 38.000 0.002 0.000 1.229 161 I HN 1.296 nan 8.210 nan 0.000 0.435 162 G N 2.059 110.852 108.800 -0.013 0.000 2.592 162 G HA2 0.277 4.237 3.960 0.001 0.000 0.685 162 G HA3 0.277 4.237 3.960 0.001 0.000 0.685 162 G C 0.040 174.930 174.900 -0.017 0.000 1.278 162 G CA -0.259 44.835 45.100 -0.010 0.000 0.822 162 G HN 1.344 nan 8.290 nan 0.000 0.652 163 A N 0.186 123.023 122.820 0.029 0.000 2.019 163 A HA 0.132 4.453 4.320 0.001 0.000 0.219 163 A C 1.985 179.643 177.584 0.123 0.000 1.164 163 A CA 2.398 54.483 52.037 0.080 0.000 0.644 163 A CB -0.334 18.729 19.000 0.106 0.000 0.805 163 A HN 1.135 nan 8.150 nan 0.000 0.449 164 E N 0.230 120.483 120.200 0.088 0.000 2.435 164 E HA 0.019 4.369 4.350 0.001 0.000 0.195 164 E C 1.408 178.037 176.600 0.049 0.000 1.029 164 E CA 1.025 57.528 56.400 0.172 0.000 0.865 164 E CB -0.079 29.708 29.700 0.145 0.000 0.833 164 E HN 0.666 nan 8.360 nan 0.000 0.510 165 K N -0.209 120.079 120.400 -0.188 0.000 2.387 165 K HA 0.225 4.545 4.320 0.001 0.000 0.197 165 K C 0.411 176.698 176.600 -0.522 0.000 1.127 165 K CA 0.332 56.509 56.287 -0.183 0.000 0.950 165 K CB 0.814 33.237 32.500 -0.128 0.000 1.017 165 K HN -0.008 nan 8.250 nan 0.000 0.519 166 S N 0.980 116.302 115.700 -0.629 0.000 2.596 166 S HA 0.522 4.992 4.470 0.001 0.000 0.318 166 S C -1.438 173.000 174.600 -0.271 0.000 1.097 166 S CA -0.793 57.181 58.200 -0.376 0.000 1.080 166 S CB 0.260 63.445 63.200 -0.024 0.000 0.991 166 S HN 0.050 nan 8.310 nan 0.000 0.471 167 F N 3.095 123.279 119.950 0.391 0.000 2.403 167 F HA 0.669 5.197 4.527 0.001 0.000 0.355 167 F C 1.234 177.278 175.800 0.407 0.000 1.119 167 F CA -0.515 57.677 58.000 0.320 0.000 1.007 167 F CB 1.543 40.672 39.000 0.215 0.000 1.194 167 F HN 0.855 nan 8.300 nan 0.000 0.443 168 G N 2.107 111.108 108.800 0.335 0.000 2.168 168 G HA2 -0.261 3.700 3.960 0.001 0.000 0.197 168 G HA3 -0.261 3.700 3.960 0.001 0.000 0.197 168 G C 1.378 176.106 174.900 -0.286 0.000 0.997 168 G CA 0.119 45.249 45.100 0.051 0.000 0.658 168 G HN 0.629 nan 8.290 nan 0.000 0.513 169 R N 0.401 120.767 120.500 -0.224 0.000 2.117 169 R HA -0.131 4.210 4.340 0.001 0.000 0.243 169 R C 2.081 178.233 176.300 -0.247 0.000 1.143 169 R CA 2.150 58.017 56.100 -0.389 0.000 0.968 169 R CB -0.368 29.884 30.300 -0.079 0.000 0.863 169 R HN 0.375 nan 8.270 nan 0.000 0.444 170 D N 0.381 120.707 120.400 -0.124 0.000 2.268 170 D HA -0.253 4.387 4.640 0.001 0.000 0.189 170 D C 1.751 177.986 176.300 -0.109 0.000 1.010 170 D CA 2.029 55.979 54.000 -0.084 0.000 0.862 170 D CB -0.239 40.532 40.800 -0.049 0.000 0.943 170 D HN 0.311 nan 8.370 nan 0.000 0.451 171 I N -0.341 120.137 120.570 -0.154 0.000 2.252 171 I HA -0.209 3.961 4.170 0.001 0.000 0.245 171 I C 2.415 178.450 176.117 -0.136 0.000 1.102 171 I CA 0.412 61.633 61.300 -0.131 0.000 1.385 171 I CB -0.061 37.853 38.000 -0.143 0.000 1.064 171 I HN -0.064 nan 8.210 nan 0.000 0.414 172 V N 0.704 120.447 119.914 -0.284 0.000 2.261 172 V HA -0.317 3.804 4.120 0.001 0.000 0.246 172 V C 2.070 178.146 176.094 -0.031 0.000 1.047 172 V CA 2.085 64.246 62.300 -0.233 0.000 1.015 172 V CB -0.641 30.807 31.823 -0.625 0.000 0.642 172 V HN 0.398 nan 8.190 nan 0.000 0.446 173 D N 0.130 120.501 120.400 -0.048 0.000 2.144 173 D HA -0.106 4.534 4.640 0.001 0.000 0.199 173 D C 2.189 178.518 176.300 0.050 0.000 0.984 173 D CA 1.574 55.607 54.000 0.054 0.000 0.834 173 D CB -0.276 40.531 40.800 0.011 0.000 0.955 173 D HN 0.445 nan 8.370 nan 0.000 0.465 174 A N 0.361 123.186 122.820 0.009 0.000 1.873 174 A HA -0.218 4.103 4.320 0.001 0.000 0.215 174 A C 2.101 179.694 177.584 0.016 0.000 1.186 174 A CA 1.572 53.607 52.037 -0.002 0.000 0.616 174 A CB -0.881 18.117 19.000 -0.004 0.000 0.823 174 A HN 0.377 nan 8.150 nan 0.000 0.442 175 H N -2.186 116.844 119.070 -0.067 0.000 2.321 175 H HA -0.206 4.350 4.556 0.001 0.000 0.300 175 H C 1.957 177.250 175.328 -0.059 0.000 1.087 175 H CA 2.088 58.070 56.048 -0.111 0.000 1.319 175 H CB -0.411 29.241 29.762 -0.183 0.000 1.379 175 H HN 0.664 nan 8.280 nan 0.000 0.501 176 Y N 1.578 121.781 120.300 -0.161 0.000 2.040 176 Y HA -0.309 4.241 4.550 0.001 0.000 0.275 176 Y C 2.801 178.586 175.900 -0.191 0.000 1.171 176 Y CA 1.756 59.751 58.100 -0.174 0.000 1.123 176 Y CB 0.067 38.495 38.460 -0.053 0.000 0.963 176 Y HN 0.199 nan 8.280 nan 0.000 0.493 177 K N -0.204 120.200 120.400 0.006 0.000 2.097 177 K HA -0.179 4.142 4.320 0.001 0.000 0.206 177 K C 2.235 178.782 176.600 -0.089 0.000 1.049 177 K CA 0.929 57.161 56.287 -0.092 0.000 0.933 177 K CB -0.332 32.102 32.500 -0.110 0.000 0.717 177 K HN 0.384 nan 8.250 nan 0.000 0.442 178 A N 1.134 123.863 122.820 -0.152 0.000 1.933 178 A HA -0.184 4.136 4.320 0.001 0.000 0.218 178 A C 2.458 179.939 177.584 -0.172 0.000 1.175 178 A CA 1.435 53.343 52.037 -0.216 0.000 0.628 178 A CB -0.923 17.895 19.000 -0.303 0.000 0.814 178 A HN 0.382 nan 8.150 nan 0.000 0.444 179 C N -0.925 118.212 119.300 -0.271 0.000 2.453 179 C HA -0.019 4.442 4.460 0.001 0.000 0.277 179 C C 2.651 177.583 174.990 -0.098 0.000 1.262 179 C CA 0.951 59.805 59.018 -0.274 0.000 1.718 179 C CB -1.436 26.016 27.740 -0.480 0.000 2.031 179 C HN 0.637 nan 8.230 nan 0.000 0.480 180 L N -0.476 120.727 121.223 -0.033 0.000 2.012 180 L HA -0.209 4.131 4.340 0.001 0.000 0.210 180 L C 2.507 179.388 176.870 0.018 0.000 1.073 180 L CA 2.004 56.845 54.840 0.002 0.000 0.748 180 L CB -0.871 41.178 42.059 -0.017 0.000 0.891 180 L HN 0.440 nan 8.230 nan 0.000 0.431 181 Y N 0.602 120.845 120.300 -0.094 0.000 2.256 181 Y HA -0.278 4.272 4.550 0.001 0.000 0.288 181 Y C 2.339 178.209 175.900 -0.051 0.000 1.155 181 Y CA 1.445 59.497 58.100 -0.081 0.000 1.203 181 Y CB -0.088 38.306 38.460 -0.111 0.000 0.980 181 Y HN 0.119 nan 8.280 nan 0.000 0.530 182 A N -0.653 122.205 122.820 0.063 0.000 2.072 182 A HA 0.304 4.625 4.320 0.001 0.000 0.216 182 A C 1.912 179.565 177.584 0.115 0.000 1.156 182 A CA 1.041 53.118 52.037 0.066 0.000 0.701 182 A CB -0.948 18.085 19.000 0.054 0.000 0.816 182 A HN 0.968 nan 8.150 nan 0.000 0.458 183 G N -1.368 107.474 108.800 0.070 0.000 2.168 183 G HA2 -0.126 3.834 3.960 0.001 0.000 0.197 183 G HA3 -0.126 3.834 3.960 0.001 0.000 0.197 183 G C -0.011 175.000 174.900 0.185 0.000 0.997 183 G CA -0.061 45.108 45.100 0.116 0.000 0.658 183 G HN 0.278 nan 8.290 nan 0.000 0.513 184 I N 1.193 121.820 120.570 0.096 0.000 2.575 184 I HA 0.156 4.326 4.170 0.001 0.000 0.285 184 I C 0.671 176.804 176.117 0.027 0.000 1.085 184 I CA -0.428 60.890 61.300 0.031 0.000 1.403 184 I CB 0.991 38.906 38.000 -0.142 0.000 1.409 184 I HN 0.149 nan 8.210 nan 0.000 0.557 185 N N 6.530 125.250 118.700 0.033 0.000 2.968 185 N HA 0.159 4.899 4.740 0.001 0.000 0.271 185 N C -0.484 175.035 175.510 0.016 0.000 1.174 185 N CA -0.112 52.945 53.050 0.011 0.000 1.096 185 N CB -0.160 38.316 38.487 -0.019 0.000 1.403 185 N HN 0.574 nan 8.380 nan 0.000 0.522 186 I N 1.656 122.248 120.570 0.036 0.000 2.352 186 I HA 0.121 4.291 4.170 0.001 0.000 0.290 186 I C 0.868 177.038 176.117 0.089 0.000 1.036 186 I CA -0.063 61.269 61.300 0.054 0.000 1.336 186 I CB 0.755 38.759 38.000 0.007 0.000 1.407 186 I HN 0.433 nan 8.210 nan 0.000 0.497 187 S N 5.072 120.805 115.700 0.054 0.000 2.503 187 S HA 0.500 4.971 4.470 0.001 0.000 0.217 187 S C 0.684 175.333 174.600 0.080 0.000 0.999 187 S CA 0.148 58.384 58.200 0.059 0.000 0.914 187 S CB 0.267 63.476 63.200 0.015 0.000 0.782 187 S HN 0.946 nan 8.310 nan 0.000 0.520 188 G N 0.954 109.744 108.800 -0.017 0.000 2.316 188 G HA2 0.456 4.417 3.960 0.001 0.000 0.296 188 G HA3 0.456 4.417 3.960 0.001 0.000 0.296 188 G C -1.833 172.946 174.900 -0.201 0.000 1.399 188 G CA -0.578 44.469 45.100 -0.089 0.000 0.833 188 G HN 0.716 nan 8.290 nan 0.000 0.565 189 I N -1.732 118.749 120.570 -0.148 0.000 2.894 189 I HA 0.920 5.090 4.170 0.001 0.000 0.302 189 I C -1.121 175.041 176.117 0.074 0.000 1.188 189 I CA -1.322 59.960 61.300 -0.031 0.000 1.014 189 I CB 2.701 40.646 38.000 -0.091 0.000 1.242 189 I HN 0.916 nan 8.210 nan 0.000 0.430 190 N N 1.721 120.497 118.700 0.127 0.000 2.591 190 N HA 0.643 5.383 4.740 0.001 0.000 0.263 190 N C -0.855 174.707 175.510 0.088 0.000 1.308 190 N CA -0.903 52.186 53.050 0.066 0.000 0.837 190 N CB 1.739 40.180 38.487 -0.078 0.000 1.548 190 N HN 0.923 nan 8.380 nan 0.000 0.493 191 G N -0.018 108.672 108.800 -0.182 0.000 2.370 191 G HA2 0.323 4.283 3.960 0.001 0.000 0.272 191 G HA3 0.323 4.283 3.960 0.001 0.000 0.272 191 G C -0.339 174.241 174.900 -0.533 0.000 1.208 191 G CA -0.285 44.337 45.100 -0.797 0.000 0.856 191 G HN 0.510 nan 8.290 nan 0.000 0.500 192 E N 0.848 120.751 120.200 -0.495 0.000 2.849 192 E HA 0.196 4.547 4.350 0.001 0.000 0.257 192 E C 1.636 178.244 176.600 0.014 0.000 1.306 192 E CA -0.707 55.611 56.400 -0.137 0.000 1.058 192 E CB 1.275 30.897 29.700 -0.129 0.000 1.249 192 E HN 0.126 nan 8.360 nan 0.000 0.638 193 V N 0.431 120.421 119.914 0.126 0.000 2.407 193 V HA -0.068 4.053 4.120 0.001 0.000 0.245 193 V C 1.525 177.746 176.094 0.212 0.000 1.041 193 V CA 0.996 63.409 62.300 0.189 0.000 1.040 193 V CB -0.156 31.736 31.823 0.116 0.000 0.671 193 V HN 0.520 nan 8.190 nan 0.000 0.455 194 M N 3.042 122.720 119.600 0.130 0.000 2.200 194 M HA 0.277 4.757 4.480 0.001 0.000 0.355 194 M C -2.427 173.859 176.300 -0.023 0.000 1.283 194 M CA -1.735 53.660 55.300 0.159 0.000 1.124 194 M CB 1.309 34.003 32.600 0.156 0.000 1.625 194 M HN -0.018 nan 8.290 nan 0.000 0.463 195 P HA 0.100 nan 4.420 nan 0.000 0.264 195 P C 0.426 177.826 177.300 0.166 0.000 1.193 195 P CA 0.961 63.910 63.100 -0.252 0.000 0.763 195 P CB 0.510 31.820 31.700 -0.650 0.000 0.810 196 G N 1.555 110.451 108.800 0.160 0.000 2.175 196 G HA2 -0.234 3.727 3.960 0.001 0.000 0.244 196 G HA3 -0.234 3.727 3.960 0.001 0.000 0.244 196 G C -0.001 174.889 174.900 -0.016 0.000 0.982 196 G CA -0.081 45.114 45.100 0.158 0.000 0.641 196 G HN 0.695 nan 8.290 nan 0.000 0.527 197 Q N -0.701 118.951 119.800 -0.246 0.000 2.312 197 Q HA 0.642 4.983 4.340 0.001 0.000 0.263 197 Q C -0.812 174.823 176.000 -0.610 0.000 0.995 197 Q CA -1.002 54.607 55.803 -0.322 0.000 0.853 197 Q CB 1.189 29.789 28.738 -0.230 0.000 1.300 197 Q HN 0.330 nan 8.270 nan 0.000 0.448 198 W N 1.113 122.071 121.300 -0.571 0.000 3.040 198 W HA 0.497 5.158 4.660 0.001 0.000 0.344 198 W C -0.862 175.289 176.519 -0.612 0.000 1.201 198 W CA -0.545 56.472 57.345 -0.547 0.000 1.119 198 W CB 1.659 30.814 29.460 -0.508 0.000 1.478 198 W HN 0.555 nan 8.180 nan 0.000 0.586 199 E N 1.318 121.559 120.200 0.069 0.000 2.321 199 E HA 0.483 4.833 4.350 0.001 0.000 0.278 199 E C -1.774 174.976 176.600 0.250 0.000 0.902 199 E CA -0.693 55.743 56.400 0.059 0.000 0.758 199 E CB 1.692 31.374 29.700 -0.029 0.000 1.213 199 E HN 0.290 nan 8.360 nan 0.000 0.426 200 F N 0.803 120.859 119.950 0.176 0.000 2.577 200 F HA 0.636 5.164 4.527 0.001 0.000 0.318 200 F C -1.035 174.770 175.800 0.009 0.000 1.065 200 F CA -0.942 57.090 58.000 0.053 0.000 0.929 200 F CB 1.402 40.454 39.000 0.087 0.000 1.237 200 F HN 0.220 nan 8.300 nan 0.000 0.468 201 Q N 1.756 121.649 119.800 0.154 0.000 2.322 201 Q HA 0.588 4.928 4.340 0.001 0.000 0.265 201 Q C -1.148 174.930 176.000 0.130 0.000 0.985 201 Q CA -0.832 55.001 55.803 0.049 0.000 0.849 201 Q CB 2.361 31.108 28.738 0.015 0.000 1.274 201 Q HN 0.669 nan 8.270 nan 0.000 0.449 202 V N 3.151 123.117 119.914 0.087 0.000 2.339 202 V HA 0.416 4.536 4.120 0.001 0.000 0.261 202 V C 0.830 176.925 176.094 0.002 0.000 1.058 202 V CA -0.401 61.943 62.300 0.073 0.000 0.897 202 V CB 0.405 32.273 31.823 0.076 0.000 1.052 202 V HN 0.878 nan 8.190 nan 0.000 0.480 203 G N 6.547 115.337 108.800 -0.016 0.000 2.712 203 G HA2 0.288 4.248 3.960 0.001 0.000 0.258 203 G HA3 0.288 4.248 3.960 0.001 0.000 0.258 203 G C -2.573 172.246 174.900 -0.134 0.000 1.241 203 G CA -1.055 44.002 45.100 -0.071 0.000 0.923 203 G HN 0.566 nan 8.290 nan 0.000 0.548 204 P HA 0.192 nan 4.420 nan 0.000 0.261 204 P C -0.603 176.445 177.300 -0.421 0.000 1.203 204 P CA 0.326 63.199 63.100 -0.379 0.000 0.767 204 P CB 0.869 32.169 31.700 -0.668 0.000 0.785 205 S N 1.762 117.323 115.700 -0.231 0.000 2.526 205 S HA 0.471 4.942 4.470 0.001 0.000 0.293 205 S C -0.286 174.299 174.600 -0.026 0.000 1.092 205 S CA -0.813 57.301 58.200 -0.143 0.000 0.980 205 S CB 1.558 64.739 63.200 -0.031 0.000 1.048 205 S HN 0.368 nan 8.310 nan 0.000 0.483 206 V N 2.120 122.026 119.914 -0.013 0.000 2.498 206 V HA 0.811 4.931 4.120 0.001 0.000 0.279 206 V C 0.917 177.027 176.094 0.026 0.000 1.048 206 V CA 0.754 63.125 62.300 0.119 0.000 0.967 206 V CB -0.055 31.871 31.823 0.172 0.000 0.988 206 V HN 1.260 nan 8.190 nan 0.000 0.473 207 G N 4.945 113.737 108.800 -0.014 0.000 2.672 207 G HA2 -0.389 3.572 3.960 0.001 0.000 0.324 207 G HA3 -0.389 3.572 3.960 0.001 0.000 0.324 207 G C 0.643 174.984 174.900 -0.933 0.000 1.286 207 G CA 1.039 45.677 45.100 -0.770 0.000 1.004 207 G HN 1.346 nan 8.290 nan 0.000 0.548 208 I N 2.236 122.407 120.570 -0.664 0.000 2.361 208 I HA -0.048 4.123 4.170 0.001 0.000 0.251 208 I C 3.035 179.155 176.117 0.005 0.000 1.133 208 I CA 2.542 63.714 61.300 -0.213 0.000 1.413 208 I CB -0.425 37.599 38.000 0.039 0.000 1.073 208 I HN 0.783 nan 8.210 nan 0.000 0.424 209 S N -1.628 114.067 115.700 -0.008 0.000 2.515 209 S HA -0.121 4.350 4.470 0.001 0.000 0.231 209 S C 2.148 176.794 174.600 0.076 0.000 0.987 209 S CA 1.098 59.346 58.200 0.080 0.000 0.936 209 S CB -0.745 62.491 63.200 0.060 0.000 0.766 209 S HN 0.493 nan 8.310 nan 0.000 0.528 210 S N 1.741 117.447 115.700 0.010 0.000 2.345 210 S HA 0.040 4.510 4.470 0.001 0.000 0.220 210 S C 2.105 176.681 174.600 -0.041 0.000 1.031 210 S CA 1.466 59.662 58.200 -0.008 0.000 0.996 210 S CB -1.345 61.842 63.200 -0.022 0.000 0.882 210 S HN 0.713 nan 8.310 nan 0.000 0.445 211 G N 0.994 109.775 108.800 -0.032 0.000 2.440 211 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 211 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 211 G C 1.188 176.065 174.900 -0.038 0.000 1.154 211 G CA 1.184 46.188 45.100 -0.160 0.000 0.767 211 G HN 0.525 nan 8.290 nan 0.000 0.552 212 D N 0.204 120.768 120.400 0.274 0.000 2.117 212 D HA -0.079 4.562 4.640 0.001 0.000 0.197 212 D C 2.615 179.036 176.300 0.202 0.000 0.987 212 D CA 0.921 55.131 54.000 0.350 0.000 0.829 212 D CB -0.240 40.797 40.800 0.394 0.000 0.961 212 D HN 0.385 nan 8.370 nan 0.000 0.460 213 Q N -0.114 119.760 119.800 0.124 0.000 2.123 213 Q HA -0.054 4.286 4.340 0.001 0.000 0.199 213 Q C 2.309 178.269 176.000 -0.065 0.000 0.966 213 Q CA 0.521 56.324 55.803 0.000 0.000 0.845 213 Q CB 0.220 28.989 28.738 0.052 0.000 0.907 213 Q HN 0.120 nan 8.270 nan 0.000 0.439 214 V N -0.477 119.384 119.914 -0.088 0.000 2.261 214 V HA -0.257 3.863 4.120 0.001 0.000 0.246 214 V C 1.612 177.589 176.094 -0.194 0.000 1.047 214 V CA 1.829 64.031 62.300 -0.162 0.000 1.015 214 V CB -0.624 30.999 31.823 -0.333 0.000 0.642 214 V HN 0.505 nan 8.190 nan 0.000 0.446 215 W N -0.359 120.838 121.300 -0.173 0.000 2.321 215 W HA -0.205 4.456 4.660 0.001 0.000 0.306 215 W C 2.419 178.893 176.519 -0.075 0.000 1.217 215 W CA 1.427 58.685 57.345 -0.146 0.000 1.257 215 W CB -0.631 28.736 29.460 -0.155 0.000 1.145 215 W HN 0.028 nan 8.180 nan 0.000 0.509 216 V N 0.149 120.119 119.914 0.094 0.000 2.453 216 V HA -0.232 3.889 4.120 0.001 0.000 0.247 216 V C 2.306 178.395 176.094 -0.008 0.000 1.048 216 V CA 1.723 63.999 62.300 -0.040 0.000 1.049 216 V CB -1.387 30.176 31.823 -0.433 0.000 0.672 216 V HN 0.234 nan 8.190 nan 0.000 0.457 217 A N 0.083 122.867 122.820 -0.060 0.000 1.940 217 A HA -0.258 4.062 4.320 0.001 0.000 0.219 217 A C 2.380 180.030 177.584 0.110 0.000 1.176 217 A CA 1.994 54.010 52.037 -0.035 0.000 0.631 217 A CB -0.462 18.535 19.000 -0.005 0.000 0.814 217 A HN 0.513 nan 8.150 nan 0.000 0.446 218 R N -2.466 118.105 120.500 0.119 0.000 2.073 218 R HA -0.090 4.251 4.340 0.001 0.000 0.229 218 R C 2.171 178.562 176.300 0.153 0.000 1.120 218 R CA 1.485 57.649 56.100 0.106 0.000 0.967 218 R CB -0.512 29.741 30.300 -0.079 0.000 0.862 218 R HN 0.684 nan 8.270 nan 0.000 0.436 219 Y N 1.446 121.795 120.300 0.081 0.000 2.165 219 Y HA -0.232 4.318 4.550 0.001 0.000 0.286 219 Y C 1.888 177.846 175.900 0.098 0.000 1.155 219 Y CA 1.579 59.725 58.100 0.075 0.000 1.164 219 Y CB -0.102 38.400 38.460 0.071 0.000 0.978 219 Y HN -0.026 nan 8.280 nan 0.000 0.513 220 I N -1.005 119.719 120.570 0.257 0.000 2.286 220 I HA -0.248 3.922 4.170 0.001 0.000 0.245 220 I C 2.273 178.512 176.117 0.204 0.000 1.104 220 I CA 0.904 62.388 61.300 0.306 0.000 1.397 220 I CB -0.458 37.669 38.000 0.212 0.000 1.072 220 I HN 0.282 nan 8.210 nan 0.000 0.417 221 L N 1.173 122.439 121.223 0.072 0.000 1.990 221 L HA -0.287 4.054 4.340 0.001 0.000 0.213 221 L C 2.417 179.180 176.870 -0.178 0.000 1.072 221 L CA 2.094 56.786 54.840 -0.246 0.000 0.755 221 L CB -0.642 41.080 42.059 -0.562 0.000 0.889 221 L HN 0.234 nan 8.230 nan 0.000 0.432 222 E N -1.443 118.665 120.200 -0.152 0.000 2.208 222 E HA -0.171 4.179 4.350 0.001 0.000 0.193 222 E C 2.158 178.606 176.600 -0.254 0.000 0.988 222 E CA 0.336 56.629 56.400 -0.179 0.000 0.828 222 E CB 0.062 29.691 29.700 -0.118 0.000 0.763 222 E HN 0.362 nan 8.360 nan 0.000 0.478 223 R N 0.107 120.405 120.500 -0.336 0.000 2.115 223 R HA -0.054 4.286 4.340 0.001 0.000 0.230 223 R C 2.240 178.363 176.300 -0.294 0.000 1.111 223 R CA 0.754 56.577 56.100 -0.462 0.000 0.976 223 R CB -0.251 29.569 30.300 -0.800 0.000 0.870 223 R HN 0.351 nan 8.270 nan 0.000 0.445 224 I N 0.613 121.125 120.570 -0.097 0.000 2.333 224 I HA -0.216 3.954 4.170 0.001 0.000 0.246 224 I C 2.427 178.495 176.117 -0.081 0.000 1.106 224 I CA 1.564 62.858 61.300 -0.011 0.000 1.411 224 I CB -0.514 37.533 38.000 0.079 0.000 1.082 224 I HN 0.228 nan 8.210 nan 0.000 0.420 225 T N -1.495 112.989 114.554 -0.118 0.000 2.720 225 T HA -0.284 4.066 4.350 0.001 0.000 0.268 225 T C 1.710 176.340 174.700 -0.118 0.000 1.037 225 T CA 1.608 63.637 62.100 -0.118 0.000 1.144 225 T CB -0.571 68.212 68.868 -0.141 0.000 0.864 225 T HN 0.412 nan 8.240 nan 0.000 0.444 226 E N 0.931 121.042 120.200 -0.148 0.000 2.097 226 E HA -0.156 4.195 4.350 0.001 0.000 0.196 226 E C 2.191 178.717 176.600 -0.125 0.000 1.000 226 E CA 1.495 57.806 56.400 -0.148 0.000 0.804 226 E CB -0.354 29.228 29.700 -0.197 0.000 0.740 226 E HN 0.660 nan 8.360 nan 0.000 0.454 227 I N 0.625 121.119 120.570 -0.126 0.000 2.286 227 I HA -0.226 3.944 4.170 0.001 0.000 0.248 227 I C 2.290 178.369 176.117 -0.063 0.000 1.115 227 I CA 1.020 62.266 61.300 -0.090 0.000 1.392 227 I CB -0.208 37.752 38.000 -0.065 0.000 1.065 227 I HN 0.147 nan 8.210 nan 0.000 0.418 228 A N 0.374 123.157 122.820 -0.061 0.000 2.238 228 A HA 0.268 4.589 4.320 0.001 0.000 0.208 228 A C 1.795 179.350 177.584 -0.049 0.000 1.177 228 A CA 0.680 52.689 52.037 -0.048 0.000 0.804 228 A CB -0.767 18.206 19.000 -0.046 0.000 0.823 228 A HN 0.560 nan 8.150 nan 0.000 0.482 229 G N -1.144 107.620 108.800 -0.060 0.000 2.249 229 G HA2 -0.167 3.793 3.960 0.001 0.000 0.273 229 G HA3 -0.167 3.793 3.960 0.001 0.000 0.273 229 G C 0.063 174.928 174.900 -0.059 0.000 1.036 229 G CA 0.525 45.590 45.100 -0.058 0.000 0.824 229 G HN 0.822 nan 8.290 nan 0.000 0.504 230 V N -0.851 119.021 119.914 -0.069 0.000 2.960 230 V HA 0.728 4.849 4.120 0.001 0.000 0.315 230 V C 0.404 176.443 176.094 -0.092 0.000 1.087 230 V CA -0.860 61.396 62.300 -0.073 0.000 0.982 230 V CB 2.308 34.094 31.823 -0.062 0.000 1.039 230 V HN 0.220 nan 8.190 nan 0.000 0.437 231 V N 3.214 123.068 119.914 -0.100 0.000 2.630 231 V HA 0.574 4.694 4.120 0.001 0.000 0.305 231 V C -0.448 175.558 176.094 -0.148 0.000 1.046 231 V CA -0.539 61.690 62.300 -0.118 0.000 0.934 231 V CB 1.996 33.754 31.823 -0.108 0.000 1.003 231 V HN 0.660 nan 8.190 nan 0.000 0.451 232 V N 1.665 121.464 119.914 -0.191 0.000 2.513 232 V HA 0.769 4.890 4.120 0.001 0.000 0.299 232 V C 0.024 175.909 176.094 -0.349 0.000 1.035 232 V CA -0.523 61.600 62.300 -0.295 0.000 0.889 232 V CB 1.486 33.024 31.823 -0.475 0.000 0.988 232 V HN 0.938 nan 8.190 nan 0.000 0.440 233 T N 0.268 114.595 114.554 -0.378 0.000 2.912 233 T HA 0.694 5.045 4.350 0.001 0.000 0.288 233 T C -0.260 174.112 174.700 -0.546 0.000 1.030 233 T CA -0.317 61.579 62.100 -0.340 0.000 1.020 233 T CB 1.718 70.480 68.868 -0.177 0.000 1.056 233 T HN 0.382 nan 8.240 nan 0.000 0.480 234 F N -0.098 119.844 119.950 -0.014 0.000 2.647 234 F HA 0.252 4.779 4.527 0.001 0.000 0.300 234 F C 1.254 177.038 175.800 -0.026 0.000 1.106 234 F CA -0.876 57.113 58.000 -0.019 0.000 1.313 234 F CB 0.364 39.337 39.000 -0.045 0.000 1.007 234 F HN 0.603 nan 8.300 nan 0.000 0.536 235 D N 3.648 124.089 120.400 0.069 0.000 2.458 235 D HA -0.014 4.626 4.640 0.001 0.000 0.243 235 D C -1.545 174.771 176.300 0.027 0.000 1.146 235 D CA -1.128 52.897 54.000 0.042 0.000 0.877 235 D CB 1.604 42.403 40.800 -0.001 0.000 1.176 235 D HN 0.045 nan 8.370 nan 0.000 0.461 236 P HA -0.045 nan 4.420 nan 0.000 0.226 236 P C 0.119 177.434 177.300 0.024 0.000 1.153 236 P CA 0.841 63.962 63.100 0.035 0.000 0.777 236 P CB 0.316 32.045 31.700 0.049 0.000 0.794 237 K N 0.209 120.618 120.400 0.015 0.000 3.050 237 K HA 0.251 4.572 4.320 0.001 0.000 0.185 237 K C -2.093 174.498 176.600 -0.014 0.000 1.147 237 K CA -1.552 54.742 56.287 0.012 0.000 0.916 237 K CB 0.533 33.057 32.500 0.041 0.000 1.119 237 K HN -0.194 nan 8.250 nan 0.000 0.605 238 P HA -0.044 nan 4.420 nan 0.000 0.221 238 P C -0.026 177.191 177.300 -0.137 0.000 1.150 238 P CA 0.617 63.644 63.100 -0.122 0.000 0.800 238 P CB 0.318 31.890 31.700 -0.214 0.000 0.787 239 I N 0.636 121.137 120.570 -0.114 0.000 2.436 239 I HA 0.377 4.547 4.170 0.001 0.000 0.289 239 I C -2.593 173.608 176.117 0.140 0.000 1.010 239 I CA -3.701 57.571 61.300 -0.048 0.000 1.098 239 I CB 1.185 39.041 38.000 -0.239 0.000 1.266 239 I HN -0.237 nan 8.210 nan 0.000 0.434 240 P HA 0.532 nan 4.420 nan 0.000 0.274 240 P C 0.387 177.860 177.300 0.287 0.000 1.246 240 P CA 0.374 63.592 63.100 0.197 0.000 0.795 240 P CB 0.879 32.684 31.700 0.175 0.000 1.006 241 G N 1.021 109.935 108.800 0.190 0.000 2.451 241 G HA2 -0.178 3.783 3.960 0.001 0.000 0.208 241 G HA3 -0.178 3.783 3.960 0.001 0.000 0.208 241 G C -0.649 174.255 174.900 0.006 0.000 1.248 241 G CA -0.217 44.961 45.100 0.130 0.000 0.989 241 G HN 0.542 nan 8.290 nan 0.000 0.559 242 D N 1.064 121.324 120.400 -0.233 0.000 2.934 242 D HA 0.446 5.086 4.640 0.001 0.000 0.237 242 D C -0.679 175.091 176.300 -0.883 0.000 1.158 242 D CA 0.145 53.911 54.000 -0.390 0.000 0.971 242 D CB -0.549 40.008 40.800 -0.404 0.000 1.123 242 D HN 0.424 nan 8.370 nan 0.000 0.467 243 W N 0.645 121.735 121.300 -0.351 0.000 3.129 243 W HA 0.337 4.998 4.660 0.001 0.000 0.333 243 W C 0.099 176.354 176.519 -0.440 0.000 1.141 243 W CA -1.230 55.968 57.345 -0.244 0.000 1.224 243 W CB 0.692 30.152 29.460 -0.001 0.000 1.393 243 W HN -0.220 nan 8.180 nan 0.000 0.499 244 N N 0.866 119.540 118.700 -0.044 0.000 2.374 244 N HA 0.322 5.063 4.740 0.001 0.000 0.241 244 N C 0.520 176.027 175.510 -0.005 0.000 1.262 244 N CA 0.675 53.696 53.050 -0.049 0.000 0.880 244 N CB 0.566 39.087 38.487 0.056 0.000 1.105 244 N HN 0.621 nan 8.380 nan 0.000 0.438 245 G N -1.033 107.775 108.800 0.014 0.000 2.531 245 G HA2 0.661 4.622 3.960 0.001 0.000 0.281 245 G HA3 0.661 4.622 3.960 0.001 0.000 0.281 245 G C -1.264 173.640 174.900 0.007 0.000 1.382 245 G CA -0.386 44.725 45.100 0.018 0.000 1.045 245 G HN 0.639 nan 8.290 nan 0.000 0.533 246 A N -0.888 121.933 122.820 0.002 0.000 2.357 246 A HA 0.779 5.099 4.320 0.001 0.000 0.295 246 A C 0.244 177.819 177.584 -0.014 0.000 1.121 246 A CA 0.089 52.112 52.037 -0.023 0.000 0.742 246 A CB 1.207 20.191 19.000 -0.027 0.000 1.181 246 A HN 1.322 nan 8.150 nan 0.000 0.454 247 G N 0.245 109.008 108.800 -0.060 0.000 2.521 247 G HA2 0.653 4.614 3.960 0.001 0.000 0.323 247 G HA3 0.653 4.614 3.960 0.001 0.000 0.323 247 G C -0.025 174.772 174.900 -0.172 0.000 1.211 247 G CA -0.052 45.010 45.100 -0.064 0.000 0.979 247 G HN 1.718 nan 8.290 nan 0.000 0.490 248 A N 0.280 123.020 122.820 -0.134 0.000 3.258 248 A HA 0.484 4.804 4.320 0.001 0.000 0.318 248 A C 0.031 177.576 177.584 -0.066 0.000 0.990 248 A CA -0.581 51.347 52.037 -0.182 0.000 0.885 248 A CB -0.717 18.154 19.000 -0.215 0.000 1.090 248 A HN 0.784 nan 8.150 nan 0.000 0.479 249 H N 0.842 119.867 119.070 -0.075 0.000 3.195 249 H HA 0.049 4.605 4.556 0.001 0.000 0.302 249 H C -0.014 175.290 175.328 -0.040 0.000 0.950 249 H CA 0.743 56.773 56.048 -0.031 0.000 1.398 249 H CB 0.445 30.215 29.762 0.014 0.000 1.377 249 H HN 0.378 nan 8.280 nan 0.000 0.572 250 T N 5.175 119.794 114.554 0.108 0.000 2.788 250 T HA 0.132 4.483 4.350 0.001 0.000 0.296 250 T C 0.233 175.003 174.700 0.118 0.000 1.009 250 T CA -0.982 61.170 62.100 0.086 0.000 0.949 250 T CB 0.345 69.238 68.868 0.042 0.000 0.946 250 T HN 0.542 nan 8.240 nan 0.000 0.453 251 N N 2.825 121.588 118.700 0.105 0.000 2.499 251 N HA 0.370 5.110 4.740 0.001 0.000 0.281 251 N C -1.166 174.386 175.510 0.070 0.000 1.098 251 N CA -0.282 52.800 53.050 0.052 0.000 0.979 251 N CB 1.784 40.215 38.487 -0.092 0.000 1.121 251 N HN 0.675 nan 8.380 nan 0.000 0.466 252 Y N 0.453 120.607 120.300 -0.244 0.000 2.479 252 Y HA 0.319 4.870 4.550 0.001 0.000 0.338 252 Y C -1.184 174.569 175.900 -0.245 0.000 1.055 252 Y CA -0.607 57.293 58.100 -0.334 0.000 1.023 252 Y CB 1.323 39.505 38.460 -0.463 0.000 1.287 252 Y HN 0.593 nan 8.280 nan 0.000 0.447 253 S N 2.874 118.116 115.700 -0.765 0.000 2.533 253 S HA 0.693 5.164 4.470 0.001 0.000 0.271 253 S C -1.042 173.104 174.600 -0.756 0.000 1.143 253 S CA -0.439 57.403 58.200 -0.596 0.000 0.891 253 S CB 1.522 64.629 63.200 -0.156 0.000 1.105 253 S HN 0.886 nan 8.310 nan 0.000 0.468 254 T N -0.436 113.777 114.554 -0.567 0.000 2.945 254 T HA 0.561 4.912 4.350 0.001 0.000 0.286 254 T C 0.980 175.459 174.700 -0.367 0.000 1.025 254 T CA -0.421 61.433 62.100 -0.411 0.000 1.039 254 T CB 1.441 70.178 68.868 -0.217 0.000 1.068 254 T HN 0.693 nan 8.240 nan 0.000 0.497 255 E N 1.586 121.582 120.200 -0.340 0.000 2.149 255 E HA -0.271 4.080 4.350 0.001 0.000 0.215 255 E C 2.133 178.619 176.600 -0.190 0.000 1.055 255 E CA 2.735 58.966 56.400 -0.282 0.000 0.870 255 E CB -0.787 28.809 29.700 -0.174 0.000 0.764 255 E HN 0.802 nan 8.360 nan 0.000 0.463 256 S N -1.098 114.527 115.700 -0.126 0.000 2.481 256 S HA -0.064 4.406 4.470 0.001 0.000 0.231 256 S C 2.038 176.600 174.600 -0.063 0.000 0.996 256 S CA 1.112 59.267 58.200 -0.075 0.000 0.942 256 S CB -0.192 62.984 63.200 -0.040 0.000 0.768 256 S HN 0.249 nan 8.310 nan 0.000 0.520 257 M N 1.319 120.866 119.600 -0.088 0.000 2.388 257 M HA 0.105 4.585 4.480 0.001 0.000 0.265 257 M C 2.030 178.303 176.300 -0.045 0.000 1.088 257 M CA 0.842 56.118 55.300 -0.040 0.000 1.134 257 M CB -0.040 32.544 32.600 -0.027 0.000 1.384 257 M HN 0.354 nan 8.290 nan 0.000 0.447 258 R N -0.320 120.107 120.500 -0.121 0.000 2.317 258 R HA 0.203 4.544 4.340 0.001 0.000 0.208 258 R C 0.646 176.900 176.300 -0.076 0.000 0.914 258 R CA 0.123 56.158 56.100 -0.107 0.000 1.060 258 R CB 0.026 30.199 30.300 -0.212 0.000 1.015 258 R HN 0.173 nan 8.270 nan 0.000 0.498 259 K N 1.396 121.755 120.400 -0.069 0.000 2.148 259 K HA 0.105 4.426 4.320 0.001 0.000 0.239 259 K C -0.317 176.274 176.600 -0.015 0.000 1.018 259 K CA -0.730 55.532 56.287 -0.043 0.000 0.923 259 K CB 0.925 33.396 32.500 -0.049 0.000 1.117 259 K HN -0.245 nan 8.250 nan 0.000 0.477 260 E N 0.006 120.202 120.200 -0.006 0.000 2.529 260 E HA 0.010 4.360 4.350 0.001 0.000 0.259 260 E C 0.232 176.842 176.600 0.017 0.000 0.966 260 E CA 1.709 58.113 56.400 0.007 0.000 0.937 260 E CB 0.163 29.867 29.700 0.006 0.000 0.923 260 E HN 0.699 nan 8.360 nan 0.000 0.468 261 G N 3.017 111.837 108.800 0.034 0.000 2.283 261 G HA2 -0.297 3.663 3.960 0.001 0.000 0.280 261 G HA3 -0.297 3.663 3.960 0.001 0.000 0.280 261 G C 0.993 175.929 174.900 0.060 0.000 1.029 261 G CA 0.680 45.812 45.100 0.053 0.000 0.840 261 G HN 0.768 nan 8.290 nan 0.000 0.505 262 G N -0.567 108.269 108.800 0.061 0.000 2.432 262 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 262 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 262 G C 1.360 176.335 174.900 0.125 0.000 1.135 262 G CA 1.512 46.649 45.100 0.061 0.000 0.767 262 G HN 0.579 nan 8.290 nan 0.000 0.550 263 Y N 1.792 122.086 120.300 -0.009 0.000 2.241 263 Y HA -0.144 4.407 4.550 0.001 0.000 0.286 263 Y C 2.631 178.513 175.900 -0.030 0.000 1.166 263 Y CA 1.444 59.538 58.100 -0.011 0.000 1.203 263 Y CB -0.049 38.414 38.460 0.004 0.000 0.977 263 Y HN 0.211 nan 8.280 nan 0.000 0.529 264 E N -0.569 119.622 120.200 -0.016 0.000 2.047 264 E HA -0.132 4.219 4.350 0.001 0.000 0.191 264 E C 2.510 179.046 176.600 -0.107 0.000 0.987 264 E CA 1.448 57.780 56.400 -0.114 0.000 0.799 264 E CB -0.777 28.891 29.700 -0.053 0.000 0.752 264 E HN 0.374 nan 8.360 nan 0.000 0.449 265 V N 1.790 121.679 119.914 -0.041 0.000 2.332 265 V HA -0.263 3.858 4.120 0.001 0.000 0.248 265 V C 2.481 178.550 176.094 -0.041 0.000 1.055 265 V CA 1.521 63.805 62.300 -0.026 0.000 1.038 265 V CB -0.629 31.199 31.823 0.008 0.000 0.651 265 V HN 0.165 nan 8.190 nan 0.000 0.450 266 I N -0.067 120.487 120.570 -0.026 0.000 2.091 266 I HA -0.324 3.847 4.170 0.001 0.000 0.239 266 I C 2.644 178.551 176.117 -0.349 0.000 1.061 266 I CA 2.003 63.255 61.300 -0.079 0.000 1.317 266 I CB -0.461 37.599 38.000 0.101 0.000 1.031 266 I HN 0.272 nan 8.210 nan 0.000 0.401 267 K N 0.721 120.867 120.400 -0.424 0.000 2.103 267 K HA -0.178 4.143 4.320 0.001 0.000 0.207 267 K C 2.213 178.586 176.600 -0.378 0.000 1.048 267 K CA 1.504 57.461 56.287 -0.551 0.000 0.930 267 K CB -0.329 31.887 32.500 -0.474 0.000 0.716 267 K HN 0.371 nan 8.250 nan 0.000 0.444 268 A N 1.737 124.414 122.820 -0.239 0.000 1.858 268 A HA -0.129 4.192 4.320 0.001 0.000 0.216 268 A C 2.446 179.951 177.584 -0.132 0.000 1.190 268 A CA 1.861 53.809 52.037 -0.148 0.000 0.617 268 A CB -0.838 18.110 19.000 -0.086 0.000 0.827 268 A HN 0.325 nan 8.150 nan 0.000 0.443 269 A N -0.023 122.724 122.820 -0.121 0.000 1.883 269 A HA -0.148 4.173 4.320 0.001 0.000 0.217 269 A C 2.143 179.608 177.584 -0.198 0.000 1.186 269 A CA 1.676 53.678 52.037 -0.059 0.000 0.624 269 A CB -0.709 18.333 19.000 0.069 0.000 0.822 269 A HN 0.514 nan 8.150 nan 0.000 0.444 270 I N -0.858 119.443 120.570 -0.450 0.000 2.163 270 I HA -0.272 3.899 4.170 0.001 0.000 0.243 270 I C 2.586 178.512 176.117 -0.318 0.000 1.085 270 I CA 1.816 62.824 61.300 -0.486 0.000 1.347 270 I CB -0.348 37.142 38.000 -0.851 0.000 1.044 270 I HN 0.330 nan 8.210 nan 0.000 0.408 271 E N 1.496 121.526 120.200 -0.283 0.000 2.097 271 E HA -0.235 4.115 4.350 0.001 0.000 0.196 271 E C 2.072 178.586 176.600 -0.143 0.000 1.000 271 E CA 1.608 57.895 56.400 -0.189 0.000 0.804 271 E CB -0.064 29.559 29.700 -0.128 0.000 0.740 271 E HN 0.319 nan 8.360 nan 0.000 0.454 272 K N -0.192 120.175 120.400 -0.056 0.000 2.057 272 K HA -0.118 4.203 4.320 0.001 0.000 0.207 272 K C 2.365 178.931 176.600 -0.056 0.000 1.049 272 K CA 1.243 57.596 56.287 0.110 0.000 0.931 272 K CB -0.317 32.322 32.500 0.232 0.000 0.714 272 K HN 0.218 nan 8.250 nan 0.000 0.440 273 L N 1.364 122.486 121.223 -0.168 0.000 2.083 273 L HA -0.174 4.167 4.340 0.001 0.000 0.209 273 L C 2.689 179.237 176.870 -0.536 0.000 1.083 273 L CA 1.207 55.881 54.840 -0.277 0.000 0.752 273 L CB -0.372 41.671 42.059 -0.028 0.000 0.899 273 L HN 0.193 nan 8.230 nan 0.000 0.433 274 K N 0.627 120.502 120.400 -0.876 0.000 2.063 274 K HA -0.201 4.119 4.320 0.001 0.000 0.208 274 K C 2.070 178.344 176.600 -0.543 0.000 1.048 274 K CA 1.417 56.927 56.287 -1.295 0.000 0.928 274 K CB -0.091 31.827 32.500 -0.969 0.000 0.713 274 K HN 0.269 nan 8.250 nan 0.000 0.442 275 L N 0.070 121.115 121.223 -0.296 0.000 2.156 275 L HA -0.089 4.252 4.340 0.001 0.000 0.208 275 L C 1.710 178.476 176.870 -0.174 0.000 1.095 275 L CA 0.976 55.743 54.840 -0.121 0.000 0.770 275 L CB -0.128 41.995 42.059 0.106 0.000 0.914 275 L HN 0.070 nan 8.230 nan 0.000 0.439 276 R N -1.313 118.995 120.500 -0.319 0.000 2.609 276 R HA 0.064 4.405 4.340 0.001 0.000 0.326 276 R C 1.464 177.584 176.300 -0.299 0.000 1.090 276 R CA -0.151 55.725 56.100 -0.373 0.000 1.072 276 R CB -0.121 29.819 30.300 -0.600 0.000 1.330 276 R HN 0.333 nan 8.270 nan 0.000 0.572 277 H N 1.761 120.672 119.070 -0.266 0.000 2.290 277 H HA -0.165 4.392 4.556 0.001 0.000 0.298 277 H C 1.514 176.797 175.328 -0.074 0.000 1.087 277 H CA 1.887 57.867 56.048 -0.114 0.000 1.291 277 H CB 0.524 30.306 29.762 0.033 0.000 1.369 277 H HN -0.028 nan 8.280 nan 0.000 0.492 278 K N 0.487 120.897 120.400 0.016 0.000 2.059 278 K HA -0.170 4.150 4.320 0.001 0.000 0.212 278 K C 2.285 178.824 176.600 -0.103 0.000 1.050 278 K CA 2.221 58.494 56.287 -0.025 0.000 0.927 278 K CB -0.038 32.474 32.500 0.020 0.000 0.714 278 K HN 0.572 nan 8.250 nan 0.000 0.447 279 E N -1.110 119.028 120.200 -0.102 0.000 2.230 279 E HA -0.152 4.198 4.350 0.001 0.000 0.192 279 E C 1.881 178.410 176.600 -0.119 0.000 0.987 279 E CA 1.060 57.406 56.400 -0.090 0.000 0.841 279 E CB -0.481 29.169 29.700 -0.083 0.000 0.783 279 E HN 0.567 nan 8.360 nan 0.000 0.481 280 H N 0.952 119.779 119.070 -0.405 0.000 2.276 280 H HA -0.060 4.496 4.556 0.001 0.000 0.301 280 H C 2.213 177.022 175.328 -0.865 0.000 1.073 280 H CA 1.099 56.709 56.048 -0.730 0.000 1.311 280 H CB 0.120 29.346 29.762 -0.893 0.000 1.379 280 H HN 0.050 nan 8.280 nan 0.000 0.494 281 I N 1.384 121.624 120.570 -0.550 0.000 2.141 281 I HA -0.337 3.833 4.170 0.001 0.000 0.243 281 I C 2.773 178.821 176.117 -0.115 0.000 1.035 281 I CA 1.506 62.629 61.300 -0.295 0.000 1.302 281 I CB -1.490 36.357 38.000 -0.254 0.000 1.006 281 I HN 0.251 nan 8.210 nan 0.000 0.413 282 A N -0.178 122.575 122.820 -0.111 0.000 2.070 282 A HA 0.048 4.368 4.320 0.001 0.000 0.220 282 A C 2.116 179.697 177.584 -0.005 0.000 1.159 282 A CA 1.779 53.792 52.037 -0.039 0.000 0.656 282 A CB -0.543 18.432 19.000 -0.041 0.000 0.800 282 A HN 0.487 nan 8.150 nan 0.000 0.453 283 A N -2.853 119.958 122.820 -0.015 0.000 2.538 283 A HA 0.439 4.759 4.320 0.001 0.000 0.269 283 A C 0.894 178.626 177.584 0.246 0.000 1.231 283 A CA -0.301 51.774 52.037 0.064 0.000 0.948 283 A CB -0.193 18.807 19.000 0.000 0.000 1.110 283 A HN 0.548 nan 8.150 nan 0.000 0.529 284 Y N 0.611 120.897 120.300 -0.023 0.000 2.532 284 Y HA 0.361 4.912 4.550 0.001 0.000 0.283 284 Y C 1.202 177.101 175.900 -0.001 0.000 1.181 284 Y CA 0.168 58.260 58.100 -0.013 0.000 1.256 284 Y CB 0.380 38.842 38.460 0.003 0.000 1.112 284 Y HN 0.504 nan 8.280 nan 0.000 0.521 285 G N 1.996 110.876 108.800 0.134 0.000 2.911 285 G HA2 -0.170 3.791 3.960 0.001 0.000 0.686 285 G HA3 -0.170 3.791 3.960 0.001 0.000 0.686 285 G C -0.877 174.070 174.900 0.078 0.000 1.136 285 G CA -0.944 44.201 45.100 0.075 0.000 0.764 285 G HN 0.309 nan 8.290 nan 0.000 0.626 286 E N 0.988 121.227 120.200 0.065 0.000 2.343 286 E HA 0.567 4.918 4.350 0.001 0.000 0.269 286 E C 1.187 177.822 176.600 0.058 0.000 1.047 286 E CA -0.178 56.258 56.400 0.060 0.000 0.874 286 E CB 1.545 31.277 29.700 0.054 0.000 1.033 286 E HN 2.406 nan 8.360 nan 0.000 0.409 287 G N 3.000 111.833 108.800 0.056 0.000 2.175 287 G HA2 -0.386 3.575 3.960 0.001 0.000 0.244 287 G HA3 -0.386 3.575 3.960 0.001 0.000 0.244 287 G C 0.760 175.697 174.900 0.062 0.000 0.982 287 G CA 0.359 45.492 45.100 0.055 0.000 0.641 287 G HN 0.747 nan 8.290 nan 0.000 0.527 288 N N 0.457 119.199 118.700 0.070 0.000 2.258 288 N HA -0.117 4.623 4.740 0.001 0.000 0.187 288 N C 1.988 177.547 175.510 0.082 0.000 1.012 288 N CA 1.621 54.721 53.050 0.082 0.000 0.870 288 N CB -0.050 38.498 38.487 0.101 0.000 0.977 288 N HN 0.678 nan 8.380 nan 0.000 0.434 289 E N 0.470 120.714 120.200 0.073 0.000 2.160 289 E HA -0.174 4.176 4.350 0.001 0.000 0.195 289 E C 1.651 178.295 176.600 0.073 0.000 0.991 289 E CA 1.004 57.447 56.400 0.072 0.000 0.810 289 E CB -0.095 29.642 29.700 0.062 0.000 0.742 289 E HN 0.385 nan 8.360 nan 0.000 0.466 290 R N 0.233 120.775 120.500 0.069 0.000 2.189 290 R HA 0.079 4.420 4.340 0.001 0.000 0.218 290 R C 2.328 178.677 176.300 0.080 0.000 1.074 290 R CA 0.997 57.140 56.100 0.071 0.000 0.991 290 R CB -0.125 30.212 30.300 0.063 0.000 0.883 290 R HN 0.091 nan 8.270 nan 0.000 0.457 291 R N 1.007 121.556 120.500 0.082 0.000 2.064 291 R HA 0.076 4.416 4.340 0.001 0.000 0.221 291 R C 0.332 176.696 176.300 0.106 0.000 1.136 291 R CA 0.559 56.715 56.100 0.092 0.000 0.980 291 R CB 0.073 30.424 30.300 0.085 0.000 0.876 291 R HN 0.040 nan 8.270 nan 0.000 0.437 292 L N 2.658 123.943 121.223 0.102 0.000 2.401 292 L HA 0.153 4.494 4.340 0.001 0.000 0.283 292 L C 0.442 177.366 176.870 0.091 0.000 1.151 292 L CA -0.108 54.794 54.840 0.104 0.000 0.942 292 L CB 1.163 43.293 42.059 0.117 0.000 1.283 292 L HN 0.457 nan 8.230 nan 0.000 0.442 293 T N -3.344 111.260 114.554 0.084 0.000 3.016 293 T HA 0.268 4.619 4.350 0.001 0.000 0.271 293 T C 1.276 175.997 174.700 0.036 0.000 0.968 293 T CA 0.387 62.527 62.100 0.066 0.000 0.891 293 T CB 1.022 69.938 68.868 0.081 0.000 1.149 293 T HN 0.644 nan 8.240 nan 0.000 0.524 294 G N 1.596 110.414 108.800 0.030 0.000 2.234 294 G HA2 -0.225 3.736 3.960 0.001 0.000 0.235 294 G HA3 -0.225 3.736 3.960 0.001 0.000 0.235 294 G C 0.231 175.108 174.900 -0.038 0.000 0.997 294 G CA -0.031 45.067 45.100 -0.003 0.000 0.623 294 G HN 0.707 nan 8.290 nan 0.000 0.514 295 R N -0.664 119.802 120.500 -0.057 0.000 2.700 295 R HA 0.607 4.947 4.340 0.001 0.000 0.253 295 R C 0.761 176.988 176.300 -0.121 0.000 1.091 295 R CA -0.473 55.514 56.100 -0.190 0.000 1.104 295 R CB 0.271 30.355 30.300 -0.360 0.000 1.202 295 R HN 0.391 nan 8.270 nan 0.000 0.532 296 H N 1.268 120.332 119.070 -0.011 0.000 2.692 296 H HA -0.159 4.398 4.556 0.001 0.000 0.316 296 H C -0.710 174.625 175.328 0.012 0.000 1.176 296 H CA 1.087 57.134 56.048 -0.002 0.000 1.142 296 H CB -1.720 28.053 29.762 0.018 0.000 1.475 296 H HN 0.839 nan 8.280 nan 0.000 0.423 297 E N -1.537 118.690 120.200 0.045 0.000 2.389 297 E HA -0.205 4.146 4.350 0.001 0.000 0.243 297 E C 0.250 176.887 176.600 0.062 0.000 1.154 297 E CA 1.009 57.431 56.400 0.038 0.000 0.723 297 E CB -1.371 28.354 29.700 0.042 0.000 1.261 297 E HN 0.774 nan 8.360 nan 0.000 0.390 298 T N -3.303 111.284 114.554 0.055 0.000 2.916 298 T HA 0.772 5.122 4.350 0.001 0.000 0.292 298 T C -0.081 174.635 174.700 0.027 0.000 1.064 298 T CA -0.479 61.657 62.100 0.060 0.000 1.011 298 T CB 2.313 71.237 68.868 0.093 0.000 1.152 298 T HN 0.378 nan 8.240 nan 0.000 0.510 299 A N 1.060 123.896 122.820 0.027 0.000 2.303 299 A HA 0.602 4.923 4.320 0.001 0.000 0.317 299 A C 0.005 177.617 177.584 0.046 0.000 1.149 299 A CA -0.667 51.378 52.037 0.012 0.000 0.822 299 A CB 0.243 19.231 19.000 -0.021 0.000 1.131 299 A HN 1.016 nan 8.150 nan 0.000 0.493 300 D N 1.187 121.609 120.400 0.036 0.000 2.525 300 D HA 0.065 4.705 4.640 0.001 0.000 0.235 300 D C 1.215 177.577 176.300 0.103 0.000 1.137 300 D CA 0.311 54.345 54.000 0.058 0.000 0.868 300 D CB 0.221 41.043 40.800 0.036 0.000 1.180 300 D HN 0.379 nan 8.370 nan 0.000 0.465 301 I N 2.118 122.765 120.570 0.128 0.000 2.264 301 I HA -0.267 3.904 4.170 0.001 0.000 0.248 301 I C 1.758 178.040 176.117 0.275 0.000 1.111 301 I CA 0.956 62.372 61.300 0.193 0.000 1.382 301 I CB -0.519 37.565 38.000 0.139 0.000 1.060 301 I HN 0.378 nan 8.210 nan 0.000 0.418 302 N N 0.620 119.415 118.700 0.159 0.000 2.300 302 N HA -0.035 4.706 4.740 0.001 0.000 0.179 302 N C 1.185 176.724 175.510 0.047 0.000 1.016 302 N CA 1.389 54.516 53.050 0.128 0.000 0.876 302 N CB -0.340 38.193 38.487 0.077 0.000 0.979 302 N HN 0.563 nan 8.380 nan 0.000 0.432 303 T N -1.713 112.846 114.554 0.008 0.000 2.899 303 T HA 0.423 4.774 4.350 0.001 0.000 0.284 303 T C -0.385 174.203 174.700 -0.187 0.000 1.004 303 T CA -0.741 61.325 62.100 -0.057 0.000 1.043 303 T CB 1.328 70.184 68.868 -0.020 0.000 1.013 303 T HN 0.050 nan 8.240 nan 0.000 0.518 304 F N 1.709 121.456 119.950 -0.339 0.000 2.520 304 F HA 0.622 5.150 4.527 0.001 0.000 0.322 304 F C -0.341 175.423 175.800 -0.061 0.000 1.103 304 F CA -0.301 57.526 58.000 -0.288 0.000 0.926 304 F CB 1.746 40.526 39.000 -0.368 0.000 1.154 304 F HN 1.028 nan 8.300 nan 0.000 0.453 305 S N 5.289 120.762 115.700 -0.378 0.000 2.607 305 S HA 0.697 5.167 4.470 0.001 0.000 0.273 305 S C -1.600 172.917 174.600 -0.139 0.000 1.148 305 S CA -0.850 57.296 58.200 -0.091 0.000 0.833 305 S CB 2.140 65.285 63.200 -0.092 0.000 1.130 305 S HN 1.004 nan 8.310 nan 0.000 0.470 306 W N 0.055 121.301 121.300 -0.089 0.000 3.042 306 W HA 0.817 5.477 4.660 0.001 0.000 0.342 306 W C -0.702 175.812 176.519 -0.008 0.000 1.240 306 W CA -0.794 56.516 57.345 -0.058 0.000 1.166 306 W CB 0.963 30.438 29.460 0.025 0.000 1.469 306 W HN 1.361 nan 8.180 nan 0.000 0.579 307 G N -0.290 108.530 108.800 0.034 0.000 2.451 307 G HA2 0.393 4.354 3.960 0.001 0.000 0.292 307 G HA3 0.393 4.354 3.960 0.001 0.000 0.292 307 G C -1.004 173.950 174.900 0.091 0.000 1.427 307 G CA -0.298 44.698 45.100 -0.172 0.000 0.792 307 G HN 0.485 nan 8.290 nan 0.000 0.498 308 V N 0.665 120.598 119.914 0.032 0.000 2.261 308 V HA 0.259 4.380 4.120 0.001 0.000 0.235 308 V C 2.503 178.642 176.094 0.075 0.000 1.044 308 V CA 2.214 64.577 62.300 0.106 0.000 1.007 308 V CB -0.419 31.454 31.823 0.084 0.000 0.647 308 V HN 1.236 nan 8.190 nan 0.000 0.462 309 A N 0.761 123.600 122.820 0.032 0.000 2.988 309 A HA 0.298 4.619 4.320 0.001 0.000 0.288 309 A C 0.359 177.951 177.584 0.014 0.000 1.385 309 A CA -0.053 52.000 52.037 0.027 0.000 1.001 309 A CB -0.865 18.143 19.000 0.014 0.000 1.071 309 A HN 0.441 nan 8.150 nan 0.000 0.608 310 N N 0.504 119.214 118.700 0.017 0.000 2.527 310 N HA 0.220 4.961 4.740 0.001 0.000 0.236 310 N C 0.701 176.207 175.510 -0.006 0.000 0.999 310 N CA -0.317 52.728 53.050 -0.008 0.000 0.935 310 N CB 0.456 38.924 38.487 -0.032 0.000 1.132 310 N HN 0.351 nan 8.380 nan 0.000 0.511 311 R N 1.474 121.965 120.500 -0.013 0.000 2.323 311 R HA 0.089 4.430 4.340 0.001 0.000 0.198 311 R C 1.385 177.671 176.300 -0.023 0.000 0.988 311 R CA 0.582 56.672 56.100 -0.017 0.000 1.041 311 R CB 0.274 30.567 30.300 -0.011 0.000 0.926 311 R HN 0.505 nan 8.270 nan 0.000 0.476 312 G N 0.092 108.872 108.800 -0.032 0.000 2.880 312 G HA2 0.117 4.078 3.960 0.001 0.000 0.209 312 G HA3 0.117 4.078 3.960 0.001 0.000 0.209 312 G C 0.303 175.177 174.900 -0.043 0.000 1.157 312 G CA 0.101 45.179 45.100 -0.037 0.000 0.779 312 G HN 0.276 nan 8.290 nan 0.000 0.539 313 A N -0.172 122.621 122.820 -0.045 0.000 2.279 313 A HA 0.645 4.966 4.320 0.001 0.000 0.303 313 A C 1.569 179.103 177.584 -0.083 0.000 1.108 313 A CA 0.152 52.149 52.037 -0.066 0.000 0.830 313 A CB 0.981 19.956 19.000 -0.040 0.000 1.106 313 A HN 0.101 nan 8.150 nan 0.000 0.493 314 S N -0.673 114.919 115.700 -0.180 0.000 2.382 314 S HA -0.022 4.449 4.470 0.001 0.000 0.228 314 S C 0.641 175.167 174.600 -0.123 0.000 1.027 314 S CA 1.311 59.379 58.200 -0.220 0.000 0.991 314 S CB -0.192 62.666 63.200 -0.571 0.000 0.823 314 S HN 0.536 nan 8.310 nan 0.000 0.469 315 V N 1.101 120.962 119.914 -0.088 0.000 2.789 315 V HA 0.545 4.666 4.120 0.001 0.000 0.311 315 V C -0.280 175.937 176.094 0.204 0.000 1.073 315 V CA -0.996 61.383 62.300 0.130 0.000 0.921 315 V CB 2.116 34.065 31.823 0.210 0.000 1.009 315 V HN 0.256 nan 8.190 nan 0.000 0.426 316 R N 2.666 123.308 120.500 0.236 0.000 2.686 316 R HA 0.852 5.193 4.340 0.001 0.000 0.286 316 R C -2.200 174.267 176.300 0.280 0.000 0.969 316 R CA -0.438 55.795 56.100 0.222 0.000 0.898 316 R CB 2.317 32.687 30.300 0.116 0.000 1.183 316 R HN 0.483 nan 8.270 nan 0.000 0.456 317 V N 2.754 122.825 119.914 0.262 0.000 2.487 317 V HA 0.463 4.583 4.120 0.001 0.000 0.298 317 V C 0.622 176.759 176.094 0.073 0.000 1.028 317 V CA -0.709 61.711 62.300 0.200 0.000 0.860 317 V CB 1.643 33.649 31.823 0.305 0.000 0.991 317 V HN 0.973 nan 8.190 nan 0.000 0.427 318 G N 3.270 112.035 108.800 -0.060 0.000 2.414 318 G HA2 0.137 4.098 3.960 0.001 0.000 0.236 318 G HA3 0.137 4.098 3.960 0.001 0.000 0.236 318 G C 0.926 175.781 174.900 -0.075 0.000 1.293 318 G CA -0.301 44.752 45.100 -0.078 0.000 0.869 318 G HN 0.643 nan 8.290 nan 0.000 0.556 319 R N 0.917 121.397 120.500 -0.034 0.000 2.119 319 R HA -0.139 4.202 4.340 0.001 0.000 0.246 319 R C 2.197 178.453 176.300 -0.073 0.000 1.146 319 R CA 1.615 57.690 56.100 -0.041 0.000 0.962 319 R CB -0.559 29.733 30.300 -0.014 0.000 0.863 319 R HN 0.849 nan 8.270 nan 0.000 0.442 320 E N -0.227 119.934 120.200 -0.065 0.000 2.038 320 E HA -0.178 4.172 4.350 0.001 0.000 0.195 320 E C 1.811 178.341 176.600 -0.117 0.000 1.000 320 E CA 2.135 58.496 56.400 -0.065 0.000 0.803 320 E CB -0.001 29.683 29.700 -0.028 0.000 0.750 320 E HN 0.476 nan 8.360 nan 0.000 0.448 321 T N -1.305 113.137 114.554 -0.187 0.000 2.951 321 T HA -0.116 4.235 4.350 0.001 0.000 0.268 321 T C 1.739 176.230 174.700 -0.348 0.000 1.073 321 T CA 1.283 63.244 62.100 -0.231 0.000 1.134 321 T CB 0.037 68.734 68.868 -0.284 0.000 0.884 321 T HN 0.203 nan 8.240 nan 0.000 0.479 322 E N 0.859 120.831 120.200 -0.380 0.000 2.015 322 E HA -0.245 4.106 4.350 0.001 0.000 0.191 322 E C 2.395 178.791 176.600 -0.340 0.000 0.991 322 E CA 1.113 57.176 56.400 -0.562 0.000 0.802 322 E CB -0.378 29.145 29.700 -0.295 0.000 0.759 322 E HN 0.668 nan 8.360 nan 0.000 0.447 323 Q N 0.049 119.742 119.800 -0.179 0.000 2.248 323 Q HA -0.156 4.185 4.340 0.001 0.000 0.208 323 Q C 0.947 176.894 176.000 -0.087 0.000 0.984 323 Q CA 1.635 57.377 55.803 -0.100 0.000 0.875 323 Q CB -0.079 28.622 28.738 -0.062 0.000 0.910 323 Q HN 0.388 nan 8.270 nan 0.000 0.433 324 N N -1.533 117.102 118.700 -0.109 0.000 2.230 324 N HA 0.114 4.854 4.740 0.001 0.000 0.202 324 N C 0.532 176.001 175.510 -0.068 0.000 1.119 324 N CA 0.244 53.253 53.050 -0.067 0.000 0.851 324 N CB 0.797 39.256 38.487 -0.047 0.000 0.990 324 N HN 0.298 nan 8.380 nan 0.000 0.497 325 G N 2.254 110.978 108.800 -0.126 0.000 2.225 325 G HA2 -0.354 3.607 3.960 0.001 0.000 0.272 325 G HA3 -0.354 3.607 3.960 0.001 0.000 0.272 325 G C -0.044 174.858 174.900 0.004 0.000 0.996 325 G CA 1.333 46.396 45.100 -0.062 0.000 0.710 325 G HN 0.546 nan 8.290 nan 0.000 0.522 326 K N -2.466 117.903 120.400 -0.051 0.000 2.546 326 K HA 0.776 5.096 4.320 0.001 0.000 0.264 326 K C 0.283 176.866 176.600 -0.029 0.000 0.937 326 K CA -0.527 55.757 56.287 -0.004 0.000 0.833 326 K CB 1.749 34.254 32.500 0.007 0.000 1.378 326 K HN 1.273 nan 8.250 nan 0.000 0.432 327 G N 0.868 109.673 108.800 0.009 0.000 2.419 327 G HA2 0.189 4.150 3.960 0.001 0.000 0.061 327 G HA3 0.189 4.150 3.960 0.001 0.000 0.061 327 G C -1.917 173.059 174.900 0.126 0.000 0.907 327 G CA 0.043 45.163 45.100 0.034 0.000 1.174 327 G HN 0.938 nan 8.290 nan 0.000 0.468 328 Y N -0.443 119.914 120.300 0.095 0.000 2.655 328 Y HA 0.846 5.397 4.550 0.001 0.000 0.336 328 Y C -0.826 175.207 175.900 0.222 0.000 1.154 328 Y CA -2.069 56.086 58.100 0.092 0.000 1.055 328 Y CB 1.032 39.505 38.460 0.021 0.000 1.295 328 Y HN 1.088 nan 8.280 nan 0.000 0.465 329 F N -0.932 119.214 119.950 0.325 0.000 2.631 329 F HA 0.734 5.262 4.527 0.001 0.000 0.328 329 F C -0.877 175.158 175.800 0.393 0.000 1.067 329 F CA -1.313 56.847 58.000 0.266 0.000 0.969 329 F CB 2.181 41.292 39.000 0.185 0.000 1.332 329 F HN 0.677 nan 8.300 nan 0.000 0.490 330 E N 1.651 122.103 120.200 0.421 0.000 2.114 330 E HA 0.115 4.466 4.350 0.001 0.000 0.266 330 E C -1.596 175.180 176.600 0.294 0.000 0.896 330 E CA -0.673 55.891 56.400 0.273 0.000 0.750 330 E CB 0.870 30.703 29.700 0.221 0.000 1.121 330 E HN 0.683 nan 8.360 nan 0.000 0.413 331 D N 4.125 124.677 120.400 0.254 0.000 2.352 331 D HA 0.054 4.694 4.640 0.001 0.000 0.245 331 D C 0.508 176.879 176.300 0.119 0.000 1.224 331 D CA 0.016 54.176 54.000 0.268 0.000 0.879 331 D CB 0.525 41.524 40.800 0.331 0.000 1.057 331 D HN 0.445 nan 8.370 nan 0.000 0.491 332 R N 2.914 123.435 120.500 0.036 0.000 2.320 332 R HA 0.137 4.477 4.340 0.001 0.000 0.211 332 R C 1.457 177.810 176.300 0.088 0.000 0.931 332 R CA 0.094 56.124 56.100 -0.117 0.000 1.071 332 R CB 0.544 30.694 30.300 -0.251 0.000 1.025 332 R HN 0.295 nan 8.270 nan 0.000 0.495 333 R N 0.545 121.143 120.500 0.162 0.000 2.140 333 R HA 0.064 4.404 4.340 0.001 0.000 0.213 333 R C -1.748 174.654 176.300 0.170 0.000 1.059 333 R CA 0.007 56.256 56.100 0.248 0.000 1.000 333 R CB -0.785 29.785 30.300 0.451 0.000 0.910 333 R HN 0.118 nan 8.270 nan 0.000 0.455 334 P HA 0.056 nan 4.420 nan 0.000 0.271 334 P C -0.837 176.411 177.300 -0.086 0.000 1.216 334 P CA 0.139 63.042 63.100 -0.328 0.000 0.771 334 P CB 1.182 32.509 31.700 -0.621 0.000 0.864 335 A N 2.733 125.530 122.820 -0.039 0.000 2.346 335 A HA 0.255 4.576 4.320 0.001 0.000 0.252 335 A C 1.626 179.178 177.584 -0.054 0.000 1.089 335 A CA 0.301 52.334 52.037 -0.005 0.000 0.797 335 A CB -0.331 18.688 19.000 0.032 0.000 1.047 335 A HN 0.594 nan 8.150 nan 0.000 0.494 336 S N 0.833 116.521 115.700 -0.021 0.000 2.419 336 S HA -0.208 4.263 4.470 0.001 0.000 0.235 336 S C 1.051 175.629 174.600 -0.038 0.000 1.019 336 S CA 1.418 59.612 58.200 -0.010 0.000 0.982 336 S CB -0.581 62.681 63.200 0.103 0.000 0.789 336 S HN 0.927 nan 8.310 nan 0.000 0.490 337 N N 1.583 120.279 118.700 -0.006 0.000 2.313 337 N HA 0.086 4.827 4.740 0.001 0.000 0.207 337 N C 0.480 175.933 175.510 -0.095 0.000 1.141 337 N CA -0.208 52.817 53.050 -0.043 0.000 0.830 337 N CB -0.534 37.988 38.487 0.058 0.000 1.008 337 N HN 0.513 nan 8.380 nan 0.000 0.481 338 M N 0.931 120.446 119.600 -0.140 0.000 2.250 338 M HA 0.016 4.497 4.480 0.001 0.000 0.337 338 M C -0.730 175.445 176.300 -0.208 0.000 1.161 338 M CA 0.431 55.640 55.300 -0.150 0.000 1.088 338 M CB 0.466 32.936 32.600 -0.217 0.000 1.639 338 M HN -0.003 nan 8.290 nan 0.000 0.447 339 D N 7.060 127.424 120.400 -0.060 0.000 2.339 339 D HA 0.284 4.925 4.640 0.001 0.000 0.241 339 D C -1.851 174.407 176.300 -0.071 0.000 1.183 339 D CA -1.947 52.079 54.000 0.043 0.000 0.859 339 D CB 1.208 42.172 40.800 0.274 0.000 1.067 339 D HN 0.396 nan 8.370 nan 0.000 0.484 340 P HA -0.158 nan 4.420 nan 0.000 0.221 340 P C 1.034 178.273 177.300 -0.103 0.000 1.150 340 P CA 0.757 63.670 63.100 -0.310 0.000 0.800 340 P CB 0.185 31.578 31.700 -0.512 0.000 0.787 341 Y N 0.506 120.884 120.300 0.130 0.000 2.097 341 Y HA -0.172 4.379 4.550 0.001 0.000 0.282 341 Y C 2.714 178.677 175.900 0.105 0.000 1.152 341 Y CA 0.675 58.871 58.100 0.160 0.000 1.136 341 Y CB -1.895 36.699 38.460 0.223 0.000 0.975 341 Y HN -0.235 nan 8.280 nan 0.000 0.498 342 V N -0.990 119.077 119.914 0.254 0.000 2.261 342 V HA -0.261 3.860 4.120 0.001 0.000 0.246 342 V C 2.361 178.495 176.094 0.066 0.000 1.047 342 V CA 1.716 64.098 62.300 0.136 0.000 1.015 342 V CB -1.022 30.874 31.823 0.120 0.000 0.642 342 V HN 0.239 nan 8.190 nan 0.000 0.446 343 V N -0.751 119.177 119.914 0.023 0.000 2.343 343 V HA -0.279 3.841 4.120 0.001 0.000 0.247 343 V C 2.626 178.700 176.094 -0.034 0.000 1.051 343 V CA 2.660 64.951 62.300 -0.016 0.000 1.036 343 V CB -0.733 30.974 31.823 -0.194 0.000 0.654 343 V HN 0.622 nan 8.190 nan 0.000 0.451 344 T N -0.053 114.439 114.554 -0.104 0.000 2.708 344 T HA -0.170 4.181 4.350 0.001 0.000 0.266 344 T C 2.151 176.898 174.700 0.079 0.000 1.037 344 T CA 2.163 64.093 62.100 -0.284 0.000 1.146 344 T CB -0.231 68.318 68.868 -0.532 0.000 0.865 344 T HN 0.746 nan 8.240 nan 0.000 0.435 345 S N 0.643 116.429 115.700 0.143 0.000 2.371 345 S HA -0.026 4.445 4.470 0.001 0.000 0.224 345 S C 2.204 176.760 174.600 -0.072 0.000 1.029 345 S CA 1.208 59.368 58.200 -0.066 0.000 0.978 345 S CB -0.633 62.495 63.200 -0.121 0.000 0.833 345 S HN 0.544 nan 8.310 nan 0.000 0.466 346 M N 1.073 120.645 119.600 -0.045 0.000 2.213 346 M HA 0.032 4.513 4.480 0.001 0.000 0.263 346 M C 1.829 178.116 176.300 -0.022 0.000 1.062 346 M CA 1.462 56.702 55.300 -0.100 0.000 1.105 346 M CB -0.358 32.103 32.600 -0.232 0.000 1.385 346 M HN 0.351 nan 8.290 nan 0.000 0.417 347 I N -0.037 120.562 120.570 0.049 0.000 2.252 347 I HA -0.217 3.953 4.170 0.001 0.000 0.245 347 I C 2.597 178.736 176.117 0.036 0.000 1.102 347 I CA 1.082 62.444 61.300 0.103 0.000 1.385 347 I CB -0.626 37.363 38.000 -0.018 0.000 1.064 347 I HN 0.377 nan 8.210 nan 0.000 0.414 348 A N 0.167 123.042 122.820 0.091 0.000 1.877 348 A HA -0.258 4.062 4.320 0.001 0.000 0.216 348 A C 2.329 179.989 177.584 0.125 0.000 1.186 348 A CA 1.761 53.907 52.037 0.180 0.000 0.620 348 A CB -0.619 18.481 19.000 0.166 0.000 0.822 348 A HN 0.427 nan 8.150 nan 0.000 0.443 349 E N -0.896 119.334 120.200 0.051 0.000 2.051 349 E HA -0.151 4.200 4.350 0.001 0.000 0.192 349 E C 1.816 178.502 176.600 0.143 0.000 0.991 349 E CA 1.628 58.067 56.400 0.064 0.000 0.799 349 E CB -0.137 29.565 29.700 0.003 0.000 0.748 349 E HN 0.535 nan 8.360 nan 0.000 0.449 350 T N -0.439 114.197 114.554 0.137 0.000 3.007 350 T HA -0.054 4.297 4.350 0.001 0.000 0.270 350 T C 1.548 176.402 174.700 0.258 0.000 1.107 350 T CA 1.250 63.434 62.100 0.139 0.000 1.118 350 T CB -0.013 68.899 68.868 0.074 0.000 0.889 350 T HN 0.091 nan 8.240 nan 0.000 0.506 351 T N 0.053 114.750 114.554 0.239 0.000 3.000 351 T HA 0.389 4.740 4.350 0.001 0.000 0.248 351 T C 1.501 176.348 174.700 0.244 0.000 1.034 351 T CA 0.032 62.292 62.100 0.267 0.000 1.060 351 T CB 0.259 69.329 68.868 0.336 0.000 0.983 351 T HN 0.233 nan 8.240 nan 0.000 0.482 352 I N -0.583 120.120 120.570 0.220 0.000 3.523 352 I HA 0.105 4.275 4.170 0.001 0.000 0.244 352 I C 2.130 178.333 176.117 0.143 0.000 1.110 352 I CA 0.234 61.635 61.300 0.169 0.000 1.517 352 I CB -0.101 37.997 38.000 0.164 0.000 1.505 352 I HN -0.080 nan 8.210 nan 0.000 0.460 353 V N 0.439 120.441 119.914 0.148 0.000 2.220 353 V HA -0.250 3.871 4.120 0.001 0.000 0.246 353 V C 0.846 177.045 176.094 0.176 0.000 1.049 353 V CA 1.365 63.745 62.300 0.134 0.000 1.003 353 V CB -0.520 31.372 31.823 0.115 0.000 0.634 353 V HN 0.504 nan 8.190 nan 0.000 0.444 354 W N 1.829 123.143 121.300 0.023 0.000 2.193 354 W HA 0.320 4.980 4.660 0.001 0.000 0.338 354 W C 0.432 176.956 176.519 0.008 0.000 1.310 354 W CA 0.256 57.610 57.345 0.015 0.000 1.243 354 W CB 0.229 29.700 29.460 0.019 0.000 1.165 354 W HN 0.025 nan 8.180 nan 0.000 0.566 355 K N 0.000 120.020 120.400 -0.634 0.000 2.780 355 K HA 0.000 4.321 4.320 0.001 0.000 0.191 355 K CA 0.000 55.851 56.287 -0.726 0.000 0.838 355 K CB 0.000 32.292 32.500 -0.346 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543