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_G 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 0.002 0.000 1.270 3 C CA 0.000 59.019 59.018 0.001 0.000 1.963 3 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 4 L N 1.943 123.167 121.223 0.000 0.000 2.131 4 L HA 0.034 4.374 4.340 0.000 0.000 0.206 4 L C 2.797 179.669 176.870 0.003 0.000 1.087 4 L CA 2.871 57.712 54.840 0.001 0.000 0.767 4 L CB -0.506 41.552 42.059 -0.002 0.000 0.917 4 L HN 0.939 nan 8.230 nan 0.000 0.441 5 T N -5.070 109.485 114.554 0.002 0.000 2.995 5 T HA -0.130 4.220 4.350 0.000 0.000 0.269 5 T C 1.607 176.311 174.700 0.005 0.000 1.091 5 T CA 0.973 63.075 62.100 0.004 0.000 1.128 5 T CB -0.406 68.463 68.868 0.001 0.000 0.891 5 T HN 0.203 nan 8.240 nan 0.000 0.492 6 D N 1.448 121.851 120.400 0.004 0.000 2.144 6 D HA 0.009 4.649 4.640 0.000 0.000 0.199 6 D C 1.995 178.300 176.300 0.009 0.000 0.984 6 D CA 0.889 54.892 54.000 0.005 0.000 0.834 6 D CB -0.140 40.662 40.800 0.004 0.000 0.955 6 D HN 0.424 nan 8.370 nan 0.000 0.465 7 L N -0.123 121.105 121.223 0.010 0.000 2.127 7 L HA -0.051 4.289 4.340 0.000 0.000 0.203 7 L C 2.528 179.409 176.870 0.018 0.000 1.080 7 L CA 0.277 55.125 54.840 0.013 0.000 0.768 7 L CB -0.255 41.811 42.059 0.012 0.000 0.924 7 L HN -0.127 nan 8.230 nan 0.000 0.444 8 V N 0.314 120.238 119.914 0.018 0.000 2.407 8 V HA -0.232 3.888 4.120 0.000 0.000 0.248 8 V C 1.594 177.706 176.094 0.030 0.000 1.055 8 V CA 1.610 63.926 62.300 0.026 0.000 1.049 8 V CB -0.552 31.285 31.823 0.022 0.000 0.662 8 V HN 0.501 nan 8.190 nan 0.000 0.455 9 N N -0.207 118.506 118.700 0.021 0.000 2.322 9 N HA 0.192 4.932 4.740 0.000 0.000 0.194 9 N C 0.350 175.870 175.510 0.017 0.000 1.126 9 N CA 0.019 53.079 53.050 0.017 0.000 0.845 9 N CB -0.015 38.476 38.487 0.007 0.000 0.976 9 N HN 0.385 nan 8.380 nan 0.000 0.475 10 L N 1.414 122.648 121.223 0.020 0.000 2.559 10 L HA -0.074 4.266 4.340 0.000 0.000 0.282 10 L C 0.755 177.639 176.870 0.023 0.000 1.232 10 L CA 0.164 55.015 54.840 0.019 0.000 0.885 10 L CB 0.169 42.240 42.059 0.020 0.000 1.131 10 L HN 0.026 nan 8.230 nan 0.000 0.498 11 N N 3.411 122.123 118.700 0.019 0.000 2.420 11 N HA 0.170 4.910 4.740 0.000 0.000 0.249 11 N C 0.604 176.127 175.510 0.022 0.000 1.033 11 N CA -0.057 53.006 53.050 0.022 0.000 0.944 11 N CB 0.941 39.439 38.487 0.018 0.000 1.113 11 N HN 0.517 nan 8.380 nan 0.000 0.502 12 L N 1.713 122.952 121.223 0.027 0.000 2.240 12 L HA -0.045 4.295 4.340 0.000 0.000 0.211 12 L C 1.847 178.730 176.870 0.020 0.000 1.106 12 L CA 0.409 55.264 54.840 0.024 0.000 0.793 12 L CB -0.209 41.868 42.059 0.029 0.000 0.927 12 L HN 0.491 nan 8.230 nan 0.000 0.446 13 S N 0.171 115.883 115.700 0.021 0.000 2.407 13 S HA -0.217 4.254 4.470 0.000 0.000 0.235 13 S C 1.251 175.858 174.600 0.012 0.000 1.036 13 S CA 1.566 59.776 58.200 0.017 0.000 1.013 13 S CB -0.381 62.830 63.200 0.018 0.000 0.820 13 S HN 0.490 nan 8.310 nan 0.000 0.476 14 D N 0.520 120.927 120.400 0.012 0.000 2.348 14 D HA 0.021 4.661 4.640 0.000 0.000 0.216 14 D C 1.357 177.662 176.300 0.009 0.000 0.970 14 D CA 0.980 54.985 54.000 0.010 0.000 0.889 14 D CB -0.131 40.675 40.800 0.009 0.000 0.912 14 D HN 0.460 nan 8.370 nan 0.000 0.524 15 T N -1.648 112.912 114.554 0.010 0.000 3.048 15 T HA 0.090 4.440 4.350 0.000 0.000 0.254 15 T C 0.870 175.575 174.700 0.008 0.000 0.942 15 T CA 0.197 62.303 62.100 0.009 0.000 0.931 15 T CB 1.072 69.947 68.868 0.010 0.000 1.220 15 T HN 0.216 nan 8.240 nan 0.000 0.503 16 T N -0.390 114.170 114.554 0.010 0.000 2.812 16 T HA 0.515 4.865 4.350 0.000 0.000 0.294 16 T C -0.065 174.640 174.700 0.008 0.000 1.159 16 T CA -0.762 61.343 62.100 0.008 0.000 1.008 16 T CB 2.353 71.226 68.868 0.008 0.000 1.289 16 T HN -0.088 nan 8.240 nan 0.000 0.514 17 E N -0.126 120.077 120.200 0.005 0.000 2.442 17 E HA 0.096 4.446 4.350 0.000 0.000 0.195 17 E C 0.237 176.840 176.600 0.005 0.000 1.030 17 E CA 0.055 56.457 56.400 0.004 0.000 0.869 17 E CB 0.231 29.930 29.700 -0.000 0.000 0.857 17 E HN 0.421 nan 8.360 nan 0.000 0.505 18 K N 0.838 121.242 120.400 0.007 0.000 2.397 18 K HA 0.131 4.451 4.320 0.000 0.000 0.265 18 K C -0.415 176.194 176.600 0.016 0.000 0.982 18 K CA 0.268 56.559 56.287 0.008 0.000 0.931 18 K CB 0.549 33.053 32.500 0.008 0.000 0.943 18 K HN -0.135 nan 8.250 nan 0.000 0.501 19 I N 2.003 122.584 120.570 0.018 0.000 2.730 19 I HA 0.349 4.519 4.170 0.000 0.000 0.298 19 I C -0.847 175.295 176.117 0.042 0.000 1.089 19 I CA -0.529 60.789 61.300 0.031 0.000 1.041 19 I CB 1.934 39.948 38.000 0.023 0.000 1.235 19 I HN 0.427 nan 8.210 nan 0.000 0.423 20 I N 4.619 125.228 120.570 0.066 0.000 2.377 20 I HA 0.709 4.879 4.170 0.000 0.000 0.293 20 I C -0.230 175.960 176.117 0.121 0.000 0.987 20 I CA -0.607 60.748 61.300 0.091 0.000 1.185 20 I CB 1.695 39.757 38.000 0.105 0.000 1.341 20 I HN 0.610 nan 8.210 nan 0.000 0.455 21 A N 4.772 127.687 122.820 0.159 0.000 2.318 21 A HA 0.610 4.931 4.320 0.000 0.000 0.317 21 A C -0.670 177.121 177.584 0.344 0.000 1.159 21 A CA -0.500 51.665 52.037 0.213 0.000 0.799 21 A CB 1.130 20.267 19.000 0.229 0.000 1.194 21 A HN 0.686 nan 8.150 nan 0.000 0.479 22 E N 1.813 122.182 120.200 0.282 0.000 2.081 22 E HA 0.466 4.816 4.350 0.000 0.000 0.281 22 E C -1.687 175.110 176.600 0.328 0.000 0.986 22 E CA -0.136 56.456 56.400 0.321 0.000 0.796 22 E CB 0.245 30.076 29.700 0.219 0.000 1.085 22 E HN 0.484 nan 8.360 nan 0.000 0.398 23 Y N 4.327 124.804 120.300 0.295 0.000 2.365 23 Y HA 0.323 4.873 4.550 0.000 0.000 0.340 23 Y C 0.107 176.165 175.900 0.264 0.000 1.016 23 Y CA -0.461 57.836 58.100 0.328 0.000 1.196 23 Y CB 0.563 39.337 38.460 0.524 0.000 1.167 23 Y HN 0.448 nan 8.280 nan 0.000 0.509 24 I N 4.404 125.106 120.570 0.220 0.000 2.412 24 I HA 0.400 4.570 4.170 0.000 0.000 0.296 24 I C -0.671 175.578 176.117 0.220 0.000 0.987 24 I CA -0.667 60.635 61.300 0.004 0.000 1.180 24 I CB 1.100 38.922 38.000 -0.296 0.000 1.340 24 I HN 0.733 nan 8.210 nan 0.000 0.455 25 W N 5.672 126.900 121.300 -0.119 0.000 3.039 25 W HA 0.797 5.457 4.660 0.001 0.000 0.354 25 W C -2.114 174.268 176.519 -0.228 0.000 1.206 25 W CA -1.009 56.241 57.345 -0.158 0.000 1.134 25 W CB 0.472 29.838 29.460 -0.156 0.000 1.493 25 W HN 0.065 nan 8.180 nan 0.000 0.591 26 I N 2.499 123.019 120.570 -0.083 0.000 2.377 26 I HA 0.573 4.743 4.170 0.000 0.000 0.293 26 I C 0.856 176.939 176.117 -0.055 0.000 0.987 26 I CA -0.745 60.387 61.300 -0.280 0.000 1.185 26 I CB 1.274 38.993 38.000 -0.467 0.000 1.341 26 I HN 0.740 nan 8.210 nan 0.000 0.455 27 G N 2.902 111.626 108.800 -0.128 0.000 2.543 27 G HA2 0.344 4.305 3.960 0.000 0.000 0.290 27 G HA3 0.344 4.305 3.960 0.000 0.000 0.290 27 G C 1.044 175.965 174.900 0.035 0.000 1.310 27 G CA -0.076 45.025 45.100 0.001 0.000 1.025 27 G HN 0.804 nan 8.290 nan 0.000 0.502 28 G N -0.510 108.330 108.800 0.067 0.000 2.485 28 G HA2 -0.227 3.733 3.960 0.000 0.000 0.221 28 G HA3 -0.227 3.733 3.960 0.000 0.000 0.221 28 G C 1.971 176.889 174.900 0.030 0.000 1.115 28 G CA 1.931 47.062 45.100 0.051 0.000 0.751 28 G HN 1.080 nan 8.290 nan 0.000 0.567 29 S N -0.485 115.229 115.700 0.023 0.000 2.562 29 S HA 0.325 4.795 4.470 0.000 0.000 0.221 29 S C 2.071 176.692 174.600 0.036 0.000 0.975 29 S CA 0.949 59.166 58.200 0.029 0.000 0.918 29 S CB -0.216 63.002 63.200 0.032 0.000 0.772 29 S HN 1.565 nan 8.310 nan 0.000 0.531 30 G N 0.882 109.693 108.800 0.018 0.000 2.189 30 G HA2 -0.270 3.691 3.960 0.000 0.000 0.267 30 G HA3 -0.270 3.691 3.960 0.000 0.000 0.267 30 G C 0.681 175.624 174.900 0.072 0.000 0.975 30 G CA 0.803 45.917 45.100 0.023 0.000 0.644 30 G HN 0.502 nan 8.290 nan 0.000 0.537 31 M N 1.185 120.834 119.600 0.082 0.000 2.300 31 M HA 0.205 4.685 4.480 0.000 0.000 0.313 31 M C -0.053 176.318 176.300 0.118 0.000 0.988 31 M CA 0.376 55.777 55.300 0.169 0.000 1.012 31 M CB 0.376 33.065 32.600 0.147 0.000 1.586 31 M HN 0.458 nan 8.290 nan 0.000 0.562 32 D N 1.528 121.935 120.400 0.011 0.000 2.280 32 D HA 0.339 4.979 4.640 0.000 0.000 0.236 32 D C -0.449 175.775 176.300 -0.127 0.000 1.082 32 D CA -0.275 53.710 54.000 -0.024 0.000 0.834 32 D CB 1.706 42.483 40.800 -0.038 0.000 1.100 32 D HN 0.129 nan 8.370 nan 0.000 0.486 33 L N 2.109 123.281 121.223 -0.086 0.000 2.371 33 L HA 0.368 4.708 4.340 0.000 0.000 0.272 33 L C 0.892 177.576 176.870 -0.309 0.000 1.124 33 L CA -0.385 54.358 54.840 -0.162 0.000 0.816 33 L CB 0.636 42.742 42.059 0.078 0.000 1.129 33 L HN 0.191 nan 8.230 nan 0.000 0.448 34 R N 1.780 121.882 120.500 -0.663 0.000 2.837 34 R HA 0.763 5.104 4.340 0.000 0.000 0.271 34 R C -1.085 174.566 176.300 -1.082 0.000 0.993 34 R CA -0.772 54.763 56.100 -0.943 0.000 0.931 34 R CB 2.140 31.564 30.300 -1.461 0.000 1.206 34 R HN 0.728 nan 8.270 nan 0.000 0.474 35 S N 0.006 115.270 115.700 -0.726 0.000 2.567 35 S HA 0.647 5.117 4.470 0.000 0.000 0.270 35 S C -1.377 173.221 174.600 -0.002 0.000 1.152 35 S CA -0.984 57.039 58.200 -0.296 0.000 0.835 35 S CB 2.430 65.628 63.200 -0.003 0.000 1.115 35 S HN 0.691 nan 8.310 nan 0.000 0.459 36 K N 0.322 120.871 120.400 0.247 0.000 2.548 36 K HA 0.895 5.215 4.320 0.000 0.000 0.282 36 K C -1.204 175.640 176.600 0.406 0.000 1.006 36 K CA -1.204 55.233 56.287 0.249 0.000 0.892 36 K CB 1.579 34.168 32.500 0.149 0.000 1.499 36 K HN 1.085 nan 8.250 nan 0.000 0.433 37 A N 1.061 124.119 122.820 0.396 0.000 2.401 37 A HA 0.796 5.117 4.320 0.000 0.000 0.310 37 A C -1.111 176.711 177.584 0.397 0.000 1.075 37 A CA -1.000 51.281 52.037 0.406 0.000 0.746 37 A CB 1.264 20.419 19.000 0.260 0.000 1.277 37 A HN 0.856 nan 8.150 nan 0.000 0.425 38 R N 0.161 120.785 120.500 0.207 0.000 2.808 38 R HA 0.735 5.075 4.340 0.000 0.000 0.272 38 R C -1.286 174.996 176.300 -0.031 0.000 0.995 38 R CA -0.546 55.526 56.100 -0.047 0.000 0.917 38 R CB 1.231 31.144 30.300 -0.645 0.000 1.217 38 R HN 0.446 nan 8.270 nan 0.000 0.471 39 T N 2.867 117.392 114.554 -0.048 0.000 2.856 39 T HA 0.392 4.743 4.350 0.000 0.000 0.292 39 T C 0.056 174.720 174.700 -0.060 0.000 0.980 39 T CA -0.458 61.628 62.100 -0.024 0.000 1.091 39 T CB 0.576 69.437 68.868 -0.011 0.000 0.936 39 T HN 0.270 nan 8.240 nan 0.000 0.503 40 L N 4.138 125.343 121.223 -0.030 0.000 2.354 40 L HA 0.368 4.708 4.340 0.000 0.000 0.269 40 L C -1.706 175.150 176.870 -0.022 0.000 1.005 40 L CA -2.662 52.156 54.840 -0.037 0.000 0.819 40 L CB 2.322 44.370 42.059 -0.019 0.000 1.311 40 L HN 0.355 nan 8.230 nan 0.000 0.423 41 P HA -0.013 nan 4.420 nan 0.000 0.220 41 P C 0.290 177.583 177.300 -0.012 0.000 1.148 41 P CA 0.521 63.609 63.100 -0.020 0.000 0.803 41 P CB 0.369 32.055 31.700 -0.023 0.000 0.782 42 G N -2.209 106.584 108.800 -0.012 0.000 2.559 42 G HA2 0.445 4.406 3.960 0.000 0.000 0.291 42 G HA3 0.445 4.406 3.960 0.000 0.000 0.291 42 G C -3.293 171.603 174.900 -0.008 0.000 1.424 42 G CA -1.101 43.994 45.100 -0.008 0.000 0.786 42 G HN -0.355 nan 8.290 nan 0.000 0.485 43 P HA 0.345 nan 4.420 nan 0.000 0.266 43 P C -0.577 176.712 177.300 -0.018 0.000 1.193 43 P CA -0.075 63.019 63.100 -0.011 0.000 0.770 43 P CB 0.986 32.679 31.700 -0.013 0.000 0.836 44 V N 2.123 122.023 119.914 -0.024 0.000 2.733 44 V HA 0.276 4.396 4.120 0.000 0.000 0.306 44 V C 0.580 176.647 176.094 -0.046 0.000 1.084 44 V CA -0.346 61.934 62.300 -0.033 0.000 0.905 44 V CB 2.063 33.867 31.823 -0.031 0.000 1.010 44 V HN 0.621 nan 8.190 nan 0.000 0.424 45 T N -0.529 113.994 114.554 -0.052 0.000 3.003 45 T HA 0.179 4.530 4.350 0.000 0.000 0.261 45 T C 0.016 174.669 174.700 -0.077 0.000 1.003 45 T CA 0.002 62.062 62.100 -0.068 0.000 0.917 45 T CB 0.229 69.060 68.868 -0.062 0.000 1.084 45 T HN 0.656 nan 8.240 nan 0.000 0.522 46 D N 1.484 121.845 120.400 -0.065 0.000 2.408 46 D HA 0.398 5.038 4.640 0.000 0.000 0.243 46 D C -1.931 174.330 176.300 -0.065 0.000 1.075 46 D CA -2.484 51.477 54.000 -0.065 0.000 0.832 46 D CB 2.185 42.955 40.800 -0.050 0.000 1.162 46 D HN -0.263 nan 8.370 nan 0.000 0.515 47 P HA -0.218 nan 4.420 nan 0.000 0.217 47 P C 1.059 178.332 177.300 -0.045 0.000 1.158 47 P CA 1.496 64.557 63.100 -0.065 0.000 0.887 47 P CB -0.001 31.665 31.700 -0.057 0.000 0.792 48 S N -1.463 114.211 115.700 -0.042 0.000 2.555 48 S HA -0.010 4.461 4.470 0.000 0.000 0.230 48 S C 1.408 175.982 174.600 -0.043 0.000 0.978 48 S CA 0.644 58.818 58.200 -0.044 0.000 0.934 48 S CB -0.723 62.452 63.200 -0.042 0.000 0.766 48 S HN 0.238 nan 8.310 nan 0.000 0.533 49 K N 0.505 120.881 120.400 -0.039 0.000 2.404 49 K HA 0.343 4.663 4.320 0.000 0.000 0.194 49 K C -0.252 176.332 176.600 -0.027 0.000 1.023 49 K CA -0.062 56.205 56.287 -0.035 0.000 1.094 49 K CB 0.078 32.557 32.500 -0.034 0.000 0.841 49 K HN 0.375 nan 8.250 nan 0.000 0.523 50 L N 3.114 124.324 121.223 -0.021 0.000 2.312 50 L HA 0.280 4.620 4.340 0.000 0.000 0.281 50 L C -2.024 174.867 176.870 0.036 0.000 1.070 50 L CA -2.310 52.535 54.840 0.009 0.000 0.805 50 L CB 0.644 42.701 42.059 -0.003 0.000 1.174 50 L HN -0.069 nan 8.230 nan 0.000 0.434 51 P HA 0.088 nan 4.420 nan 0.000 0.269 51 P C -0.775 176.608 177.300 0.138 0.000 1.209 51 P CA -0.249 62.872 63.100 0.036 0.000 0.776 51 P CB 0.692 32.368 31.700 -0.039 0.000 0.876 52 K N 0.697 121.160 120.400 0.104 0.000 2.156 52 K HA 0.320 4.641 4.320 0.000 0.000 0.242 52 K C -0.277 176.487 176.600 0.274 0.000 1.033 52 K CA 0.232 56.644 56.287 0.209 0.000 0.878 52 K CB 0.296 32.860 32.500 0.106 0.000 1.057 52 K HN 0.477 nan 8.250 nan 0.000 0.505 53 W N 0.229 121.578 121.300 0.081 0.000 2.923 53 W HA 0.272 4.933 4.660 0.000 0.000 0.373 53 W C -1.553 174.938 176.519 -0.047 0.000 1.205 53 W CA -0.680 56.627 57.345 -0.063 0.000 1.180 53 W CB 0.760 30.032 29.460 -0.314 0.000 1.477 53 W HN 0.789 nan 8.180 nan 0.000 0.581 54 N N 0.761 119.401 118.700 -0.099 0.000 2.831 54 N HA 0.628 5.369 4.740 0.000 0.000 0.276 54 N C -1.573 173.598 175.510 -0.565 0.000 1.416 54 N CA -0.380 52.483 53.050 -0.312 0.000 0.799 54 N CB 2.992 41.350 38.487 -0.215 0.000 1.554 54 N HN 0.467 nan 8.380 nan 0.000 0.541 55 Y N -2.784 117.172 120.300 -0.573 0.000 2.705 55 Y HA 0.428 4.978 4.550 0.000 0.000 0.332 55 Y C -1.519 174.200 175.900 -0.302 0.000 1.221 55 Y CA -1.185 56.592 58.100 -0.538 0.000 1.059 55 Y CB 0.562 38.558 38.460 -0.772 0.000 1.298 55 Y HN 0.409 nan 8.280 nan 0.000 0.459 56 D N 0.942 121.364 120.400 0.036 0.000 2.435 56 D HA 0.207 4.848 4.640 0.000 0.000 0.230 56 D C 1.218 177.578 176.300 0.099 0.000 1.215 56 D CA 0.636 54.634 54.000 -0.004 0.000 0.947 56 D CB 0.860 41.683 40.800 0.039 0.000 1.048 56 D HN 0.931 nan 8.370 nan 0.000 0.512 57 G N 2.250 110.949 108.800 -0.168 0.000 2.479 57 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 57 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 57 G C 1.427 176.361 174.900 0.055 0.000 1.115 57 G CA 0.980 46.056 45.100 -0.040 0.000 0.757 57 G HN 0.541 nan 8.290 nan 0.000 0.560 58 S N -0.378 115.332 115.700 0.016 0.000 2.522 58 S HA 0.095 4.565 4.470 0.000 0.000 0.227 58 S C 1.959 176.587 174.600 0.047 0.000 0.986 58 S CA 1.169 59.381 58.200 0.020 0.000 0.929 58 S CB 0.044 63.242 63.200 -0.003 0.000 0.769 58 S HN 0.109 nan 8.310 nan 0.000 0.529 59 S N 1.173 116.922 115.700 0.083 0.000 2.556 59 S HA 0.144 4.615 4.470 0.000 0.000 0.216 59 S C 1.219 175.884 174.600 0.108 0.000 0.970 59 S CA 0.497 58.748 58.200 0.085 0.000 0.912 59 S CB 0.417 63.669 63.200 0.087 0.000 0.790 59 S HN 0.890 nan 8.310 nan 0.000 0.504 60 T N -2.252 112.393 114.554 0.152 0.000 3.111 60 T HA 0.446 4.797 4.350 0.000 0.000 0.284 60 T C 1.090 175.862 174.700 0.120 0.000 0.983 60 T CA 0.344 62.539 62.100 0.158 0.000 0.900 60 T CB 0.403 69.448 68.868 0.295 0.000 1.132 60 T HN 0.356 nan 8.240 nan 0.000 0.531 61 G N 1.697 110.549 108.800 0.086 0.000 2.246 61 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 61 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 61 G C 0.231 175.163 174.900 0.053 0.000 1.055 61 G CA 0.498 45.631 45.100 0.055 0.000 0.851 61 G HN 0.600 nan 8.290 nan 0.000 0.500 62 Q N -1.511 118.326 119.800 0.060 0.000 2.126 62 Q HA 0.590 4.930 4.340 0.000 0.000 0.233 62 Q C 0.651 176.639 176.000 -0.019 0.000 0.788 62 Q CA 0.640 56.466 55.803 0.038 0.000 0.968 62 Q CB 1.372 30.171 28.738 0.102 0.000 1.163 62 Q HN 1.238 nan 8.270 nan 0.000 0.471 63 A N 1.374 124.180 122.820 -0.023 0.000 2.612 63 A HA 0.658 4.978 4.320 0.000 0.000 0.293 63 A C -2.892 174.671 177.584 -0.035 0.000 1.075 63 A CA -1.192 50.813 52.037 -0.054 0.000 0.680 63 A CB 1.141 20.077 19.000 -0.107 0.000 1.279 63 A HN -0.145 nan 8.150 nan 0.000 0.411 64 P HA 0.292 nan 4.420 nan 0.000 0.276 64 P C 1.004 178.286 177.300 -0.030 0.000 1.252 64 P CA 0.368 63.452 63.100 -0.027 0.000 0.802 64 P CB 0.915 32.600 31.700 -0.026 0.000 1.035 65 G N 1.267 110.055 108.800 -0.021 0.000 2.422 65 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 65 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 65 G C 0.966 175.851 174.900 -0.026 0.000 1.146 65 G CA 0.641 45.729 45.100 -0.021 0.000 0.769 65 G HN 0.504 nan 8.290 nan 0.000 0.547 66 E N -0.079 120.106 120.200 -0.025 0.000 2.285 66 E HA 0.083 4.433 4.350 0.000 0.000 0.194 66 E C 0.402 176.982 176.600 -0.033 0.000 0.997 66 E CA 0.795 57.180 56.400 -0.025 0.000 0.845 66 E CB 0.228 29.915 29.700 -0.020 0.000 0.782 66 E HN 0.337 nan 8.360 nan 0.000 0.491 67 D N -0.644 119.731 120.400 -0.041 0.000 2.513 67 D HA 0.120 4.761 4.640 0.000 0.000 0.295 67 D C 0.206 176.461 176.300 -0.074 0.000 1.202 67 D CA -0.073 53.895 54.000 -0.053 0.000 0.849 67 D CB 0.177 40.948 40.800 -0.048 0.000 1.116 67 D HN -0.029 nan 8.370 nan 0.000 0.502 68 S N 0.518 116.169 115.700 -0.081 0.000 2.501 68 S HA 0.096 4.566 4.470 0.000 0.000 0.220 68 S C 0.648 175.142 174.600 -0.176 0.000 0.997 68 S CA -0.130 58.008 58.200 -0.103 0.000 0.919 68 S CB -0.044 63.111 63.200 -0.075 0.000 0.778 68 S HN 0.289 nan 8.310 nan 0.000 0.523 69 E N 1.453 121.545 120.200 -0.180 0.000 2.316 69 E HA 0.439 4.790 4.350 0.000 0.000 0.275 69 E C -1.103 175.296 176.600 -0.335 0.000 1.029 69 E CA -0.345 55.903 56.400 -0.254 0.000 0.871 69 E CB 1.472 31.069 29.700 -0.171 0.000 1.022 69 E HN 0.119 nan 8.360 nan 0.000 0.418 70 V N 4.215 123.783 119.914 -0.576 0.000 2.864 70 V HA 0.382 4.502 4.120 0.000 0.000 0.314 70 V C -0.231 175.547 176.094 -0.526 0.000 1.073 70 V CA -0.926 61.003 62.300 -0.617 0.000 0.956 70 V CB 1.913 33.177 31.823 -0.931 0.000 1.023 70 V HN 0.539 nan 8.190 nan 0.000 0.435 71 I N 3.882 124.299 120.570 -0.255 0.000 2.441 71 I HA 0.493 4.663 4.170 0.000 0.000 0.295 71 I C -0.461 175.696 176.117 0.067 0.000 0.994 71 I CA -0.538 60.737 61.300 -0.041 0.000 1.144 71 I CB 1.676 39.743 38.000 0.111 0.000 1.314 71 I HN 0.376 nan 8.210 nan 0.000 0.445 72 L N 5.952 127.294 121.223 0.198 0.000 2.287 72 L HA 0.367 4.707 4.340 0.000 0.000 0.287 72 L C -1.070 176.144 176.870 0.573 0.000 1.022 72 L CA -0.729 54.301 54.840 0.317 0.000 0.814 72 L CB 0.995 43.242 42.059 0.313 0.000 1.217 72 L HN 0.321 nan 8.230 nan 0.000 0.420 73 Y N 3.617 124.088 120.300 0.284 0.000 2.385 73 Y HA 0.345 4.895 4.550 0.000 0.000 0.341 73 Y C -2.072 173.940 175.900 0.186 0.000 0.965 73 Y CA -3.845 54.386 58.100 0.219 0.000 1.180 73 Y CB 0.583 39.169 38.460 0.211 0.000 1.139 73 Y HN 0.359 nan 8.280 nan 0.000 0.502 74 P HA 0.011 nan 4.420 nan 0.000 0.261 74 P C 0.237 177.602 177.300 0.109 0.000 1.183 74 P CA 0.416 63.577 63.100 0.102 0.000 0.761 74 P CB 0.898 32.601 31.700 0.005 0.000 0.785 75 Q N 1.787 121.646 119.800 0.098 0.000 2.477 75 Q HA 0.338 4.678 4.340 0.000 0.000 0.252 75 Q C 0.391 176.407 176.000 0.028 0.000 0.869 75 Q CA 0.543 56.403 55.803 0.095 0.000 0.969 75 Q CB 0.683 29.511 28.738 0.150 0.000 1.144 75 Q HN 0.493 nan 8.270 nan 0.000 0.577 76 A N 0.773 123.596 122.820 0.005 0.000 2.475 76 A HA 0.728 5.048 4.320 0.000 0.000 0.301 76 A C -1.066 176.367 177.584 -0.252 0.000 1.059 76 A CA -0.549 51.402 52.037 -0.144 0.000 0.710 76 A CB 1.304 20.254 19.000 -0.083 0.000 1.288 76 A HN 0.130 nan 8.150 nan 0.000 0.408 77 I N 1.390 121.683 120.570 -0.461 0.000 2.441 77 I HA 0.581 4.751 4.170 0.000 0.000 0.295 77 I C -1.221 174.461 176.117 -0.725 0.000 0.994 77 I CA -0.320 60.749 61.300 -0.385 0.000 1.144 77 I CB 1.555 39.414 38.000 -0.235 0.000 1.314 77 I HN 0.611 nan 8.210 nan 0.000 0.445 78 F N 3.423 123.351 119.950 -0.037 0.000 2.603 78 F HA 0.463 4.990 4.527 0.000 0.000 0.317 78 F C -0.058 175.720 175.800 -0.036 0.000 1.066 78 F CA -1.058 56.918 58.000 -0.040 0.000 0.941 78 F CB 1.356 40.343 39.000 -0.022 0.000 1.291 78 F HN 0.188 nan 8.300 nan 0.000 0.472 79 K N 0.737 121.211 120.400 0.124 0.000 2.326 79 K HA 0.114 4.434 4.320 0.000 0.000 0.275 79 K C -0.765 175.948 176.600 0.188 0.000 1.018 79 K CA -0.417 55.906 56.287 0.060 0.000 0.962 79 K CB 0.397 32.777 32.500 -0.199 0.000 0.953 79 K HN 0.417 nan 8.250 nan 0.000 0.475 80 D N 3.848 124.377 120.400 0.214 0.000 2.339 80 D HA 0.070 4.710 4.640 0.000 0.000 0.241 80 D C -1.678 174.707 176.300 0.141 0.000 1.183 80 D CA -2.302 51.816 54.000 0.196 0.000 0.859 80 D CB 1.198 42.127 40.800 0.215 0.000 1.067 80 D HN 0.232 nan 8.370 nan 0.000 0.484 81 P HA -0.005 nan 4.420 nan 0.000 0.236 81 P C 1.024 177.991 177.300 -0.554 0.000 1.177 81 P CA 0.456 63.261 63.100 -0.491 0.000 0.773 81 P CB 0.105 31.425 31.700 -0.633 0.000 0.878 82 F N 0.621 120.568 119.950 -0.005 0.000 2.164 82 F HA 0.174 4.701 4.527 0.000 0.000 0.287 82 F C 2.705 178.503 175.800 -0.002 0.000 1.086 82 F CA 0.631 58.625 58.000 -0.011 0.000 1.249 82 F CB -0.677 38.339 39.000 0.027 0.000 1.059 82 F HN -0.308 nan 8.300 nan 0.000 0.490 83 R N 0.158 120.795 120.500 0.228 0.000 2.200 83 R HA 0.133 4.473 4.340 0.000 0.000 0.208 83 R C 0.589 176.947 176.300 0.095 0.000 1.033 83 R CA 0.184 56.373 56.100 0.148 0.000 1.000 83 R CB -0.109 30.286 30.300 0.159 0.000 0.906 83 R HN 0.205 nan 8.270 nan 0.000 0.462 84 R N -1.682 118.871 120.500 0.087 0.000 3.819 84 R HA -0.272 4.068 4.340 0.000 0.000 0.488 84 R C 0.867 177.250 176.300 0.138 0.000 0.241 84 R CA 0.838 56.998 56.100 0.100 0.000 1.530 84 R CB -1.534 28.754 30.300 -0.021 0.000 1.019 84 R HN 0.476 nan 8.270 nan 0.000 0.557 85 G N -0.233 108.647 108.800 0.132 0.000 2.611 85 G HA2 -0.382 3.578 3.960 0.000 0.000 0.301 85 G HA3 -0.382 3.578 3.960 0.000 0.000 0.301 85 G C 0.111 175.066 174.900 0.092 0.000 1.233 85 G CA 0.683 45.842 45.100 0.097 0.000 0.993 85 G HN 0.653 nan 8.290 nan 0.000 0.553 86 N N 2.391 121.128 118.700 0.062 0.000 2.268 86 N HA 0.084 4.825 4.740 0.000 0.000 0.204 86 N C 0.265 175.806 175.510 0.052 0.000 1.124 86 N CA 0.017 53.092 53.050 0.042 0.000 0.838 86 N CB -0.120 38.380 38.487 0.022 0.000 0.994 86 N HN 0.458 nan 8.380 nan 0.000 0.489 87 N N 1.460 120.209 118.700 0.082 0.000 2.503 87 N HA 0.278 5.018 4.740 0.000 0.000 0.267 87 N C 0.394 175.966 175.510 0.105 0.000 1.214 87 N CA 0.012 53.118 53.050 0.095 0.000 0.959 87 N CB 1.526 40.082 38.487 0.115 0.000 1.142 87 N HN 0.191 nan 8.380 nan 0.000 0.455 88 I N -2.477 118.155 120.570 0.104 0.000 2.865 88 I HA 0.532 4.703 4.170 0.000 0.000 0.302 88 I C -1.027 175.163 176.117 0.121 0.000 1.140 88 I CA -1.095 60.264 61.300 0.097 0.000 1.021 88 I CB 1.667 39.691 38.000 0.039 0.000 1.233 88 I HN 0.118 nan 8.210 nan 0.000 0.427 89 L N 4.175 125.481 121.223 0.139 0.000 2.334 89 L HA 0.739 5.080 4.340 0.000 0.000 0.275 89 L C -0.776 176.149 176.870 0.093 0.000 1.036 89 L CA -1.162 53.751 54.840 0.120 0.000 0.807 89 L CB 1.930 44.074 42.059 0.142 0.000 1.231 89 L HN 0.401 nan 8.230 nan 0.000 0.438 90 V N 2.935 122.849 119.914 0.000 0.000 2.419 90 V HA 0.280 4.400 4.120 0.000 0.000 0.287 90 V C -0.077 176.011 176.094 -0.011 0.000 1.017 90 V CA -0.410 61.839 62.300 -0.086 0.000 0.844 90 V CB 1.513 33.084 31.823 -0.421 0.000 1.011 90 V HN 0.707 nan 8.190 nan 0.000 0.429 91 M N 5.202 124.870 119.600 0.113 0.000 2.200 91 M HA 0.459 4.939 4.480 0.000 0.000 0.355 91 M C -0.350 176.038 176.300 0.147 0.000 1.283 91 M CA 0.619 56.014 55.300 0.159 0.000 1.124 91 M CB 0.187 32.961 32.600 0.290 0.000 1.625 91 M HN 0.760 nan 8.290 nan 0.000 0.463 92 C N 2.586 121.995 119.300 0.182 0.000 2.871 92 C HA 0.827 5.287 4.460 0.000 0.000 0.351 92 C C -0.555 174.552 174.990 0.195 0.000 1.338 92 C CA -0.661 58.492 59.018 0.226 0.000 1.686 92 C CB 2.209 30.137 27.740 0.314 0.000 2.135 92 C HN 0.815 nan 8.230 nan 0.000 0.476 93 D N -0.792 119.724 120.400 0.194 0.000 2.857 93 D HA 0.540 5.180 4.640 0.000 0.000 0.227 93 D C -1.519 174.756 176.300 -0.041 0.000 1.192 93 D CA -0.065 53.978 54.000 0.072 0.000 0.857 93 D CB 1.642 42.587 40.800 0.243 0.000 1.645 93 D HN 0.652 nan 8.370 nan 0.000 0.482 94 C N 2.932 122.033 119.300 -0.332 0.000 2.379 94 C HA 0.715 5.175 4.460 0.000 0.000 0.323 94 C C -0.934 173.581 174.990 -0.791 0.000 1.262 94 C CA -0.573 58.231 59.018 -0.357 0.000 1.581 94 C CB -0.354 27.299 27.740 -0.144 0.000 2.221 94 C HN 0.481 nan 8.230 nan 0.000 0.497 95 Y N 0.247 120.338 120.300 -0.350 0.000 2.534 95 Y HA 0.497 5.047 4.550 0.000 0.000 0.345 95 Y C 0.829 176.576 175.900 -0.254 0.000 1.031 95 Y CA -0.658 57.220 58.100 -0.370 0.000 1.022 95 Y CB 1.434 39.544 38.460 -0.584 0.000 1.292 95 Y HN 0.723 nan 8.280 nan 0.000 0.459 96 T N -1.151 113.371 114.554 -0.053 0.000 2.795 96 T HA 0.106 4.456 4.350 0.000 0.000 0.314 96 T C -2.019 172.672 174.700 -0.015 0.000 1.069 96 T CA -1.247 60.818 62.100 -0.059 0.000 1.071 96 T CB 0.878 69.712 68.868 -0.057 0.000 0.988 96 T HN 0.401 nan 8.240 nan 0.000 0.543 97 P HA 0.124 nan 4.420 nan 0.000 0.225 97 P C 1.063 178.367 177.300 0.007 0.000 1.148 97 P CA 0.728 63.822 63.100 -0.010 0.000 0.779 97 P CB -0.240 31.442 31.700 -0.030 0.000 0.780 98 A N -0.763 122.056 122.820 -0.001 0.000 2.238 98 A HA 0.447 4.767 4.320 0.000 0.000 0.208 98 A C 1.717 179.309 177.584 0.014 0.000 1.177 98 A CA 0.765 52.803 52.037 0.002 0.000 0.804 98 A CB -1.178 17.816 19.000 -0.009 0.000 0.823 98 A HN 0.248 nan 8.150 nan 0.000 0.482 99 G N -0.776 108.043 108.800 0.032 0.000 2.175 99 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 99 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 99 G C -0.193 174.736 174.900 0.049 0.000 0.982 99 G CA 0.122 45.243 45.100 0.034 0.000 0.641 99 G HN 0.487 nan 8.290 nan 0.000 0.527 100 E N 1.944 122.161 120.200 0.028 0.000 2.316 100 E HA 0.298 4.648 4.350 0.000 0.000 0.275 100 E C -2.201 174.360 176.600 -0.065 0.000 1.029 100 E CA -1.619 54.759 56.400 -0.036 0.000 0.871 100 E CB 1.233 30.892 29.700 -0.068 0.000 1.022 100 E HN 0.311 nan 8.360 nan 0.000 0.418 101 P HA 0.066 nan 4.420 nan 0.000 0.271 101 P C 0.324 177.402 177.300 -0.371 0.000 1.216 101 P CA -0.115 62.620 63.100 -0.608 0.000 0.771 101 P CB 0.400 31.625 31.700 -0.791 0.000 0.864 102 I N 1.330 121.686 120.570 -0.356 0.000 2.882 102 I HA 0.212 4.383 4.170 0.000 0.000 0.286 102 I C -1.470 174.550 176.117 -0.161 0.000 1.139 102 I CA -2.251 58.924 61.300 -0.208 0.000 1.379 102 I CB -0.473 37.423 38.000 -0.173 0.000 1.410 102 I HN 0.114 nan 8.210 nan 0.000 0.594 103 P HA -0.148 nan 4.420 nan 0.000 0.218 103 P C 1.110 178.382 177.300 -0.045 0.000 1.146 103 P CA 1.625 64.689 63.100 -0.060 0.000 0.813 103 P CB -0.192 31.486 31.700 -0.037 0.000 0.778 104 T N -5.426 109.098 114.554 -0.051 0.000 3.107 104 T HA 0.026 4.376 4.350 0.000 0.000 0.249 104 T C 0.613 175.284 174.700 -0.048 0.000 1.096 104 T CA -0.343 61.740 62.100 -0.028 0.000 1.012 104 T CB -1.028 67.834 68.868 -0.010 0.000 0.977 104 T HN 0.111 nan 8.240 nan 0.000 0.527 105 N N 1.593 120.229 118.700 -0.106 0.000 2.415 105 N HA 0.108 4.848 4.740 0.000 0.000 0.250 105 N C 0.858 176.322 175.510 -0.077 0.000 1.127 105 N CA -0.541 52.419 53.050 -0.150 0.000 0.945 105 N CB 0.262 38.553 38.487 -0.328 0.000 1.196 105 N HN 0.003 nan 8.380 nan 0.000 0.499 106 K N 2.529 122.919 120.400 -0.016 0.000 2.358 106 K HA 0.013 4.333 4.320 0.000 0.000 0.197 106 K C 1.430 177.985 176.600 -0.075 0.000 1.025 106 K CA -0.047 56.266 56.287 0.043 0.000 1.104 106 K CB 0.295 32.898 32.500 0.173 0.000 0.855 106 K HN 0.554 nan 8.250 nan 0.000 0.531 107 R N 0.139 120.440 120.500 -0.333 0.000 2.075 107 R HA -0.117 4.223 4.340 0.000 0.000 0.232 107 R C 1.895 178.077 176.300 -0.197 0.000 1.126 107 R CA 1.070 56.771 56.100 -0.666 0.000 0.963 107 R CB -0.187 29.657 30.300 -0.760 0.000 0.858 107 R HN 0.140 nan 8.270 nan 0.000 0.435 108 Y N 1.119 121.314 120.300 -0.175 0.000 2.053 108 Y HA -0.323 4.227 4.550 0.000 0.000 0.277 108 Y C 2.480 178.373 175.900 -0.012 0.000 1.159 108 Y CA 2.461 60.531 58.100 -0.050 0.000 1.125 108 Y CB -0.312 38.114 38.460 -0.058 0.000 0.969 108 Y HN 0.078 nan 8.280 nan 0.000 0.492 109 S N 0.462 116.196 115.700 0.056 0.000 2.365 109 S HA -0.326 4.144 4.470 0.000 0.000 0.225 109 S C 2.215 176.772 174.600 -0.072 0.000 1.039 109 S CA 1.333 59.520 58.200 -0.022 0.000 1.033 109 S CB -1.053 62.172 63.200 0.042 0.000 0.887 109 S HN 0.658 nan 8.310 nan 0.000 0.447 110 A N 1.617 124.430 122.820 -0.013 0.000 1.902 110 A HA 0.091 4.411 4.320 0.000 0.000 0.217 110 A C 2.387 180.051 177.584 0.132 0.000 1.181 110 A CA 1.793 53.869 52.037 0.064 0.000 0.623 110 A CB -1.140 18.001 19.000 0.236 0.000 0.818 110 A HN 0.544 nan 8.150 nan 0.000 0.443 111 A N -0.407 122.451 122.820 0.063 0.000 1.902 111 A HA -0.149 4.171 4.320 0.000 0.000 0.217 111 A C 2.138 179.726 177.584 0.007 0.000 1.181 111 A CA 1.729 53.818 52.037 0.088 0.000 0.623 111 A CB -0.443 18.557 19.000 -0.001 0.000 0.818 111 A HN 0.452 nan 8.150 nan 0.000 0.443 112 K N -0.383 119.925 120.400 -0.153 0.000 2.015 112 K HA -0.188 4.132 4.320 0.000 0.000 0.216 112 K C 1.895 178.446 176.600 -0.083 0.000 1.052 112 K CA 1.964 58.160 56.287 -0.152 0.000 0.937 112 K CB -0.574 31.793 32.500 -0.221 0.000 0.719 112 K HN 0.582 nan 8.250 nan 0.000 0.446 113 I N 0.077 120.565 120.570 -0.136 0.000 2.264 113 I HA -0.275 3.895 4.170 0.000 0.000 0.248 113 I C 1.997 177.998 176.117 -0.194 0.000 1.111 113 I CA 1.368 62.541 61.300 -0.211 0.000 1.382 113 I CB -0.296 37.484 38.000 -0.366 0.000 1.060 113 I HN 0.046 nan 8.210 nan 0.000 0.418 114 F N 0.188 120.178 119.950 0.067 0.000 2.661 114 F HA -0.044 4.483 4.527 0.000 0.000 0.298 114 F C 2.554 178.400 175.800 0.077 0.000 1.137 114 F CA 0.602 58.663 58.000 0.102 0.000 1.454 114 F CB -0.505 38.572 39.000 0.128 0.000 1.103 114 F HN -0.071 nan 8.300 nan 0.000 0.577 115 S N -0.887 114.916 115.700 0.173 0.000 2.371 115 S HA -0.084 4.387 4.470 0.000 0.000 0.221 115 S C 1.038 175.685 174.600 0.079 0.000 1.036 115 S CA 0.464 58.730 58.200 0.109 0.000 0.965 115 S CB -0.442 62.794 63.200 0.059 0.000 0.845 115 S HN 0.307 nan 8.310 nan 0.000 0.475 116 S N 3.223 118.953 115.700 0.050 0.000 2.931 116 S HA -0.022 4.449 4.470 0.000 0.000 0.342 116 S C -1.827 172.809 174.600 0.060 0.000 1.220 116 S CA -0.791 57.433 58.200 0.039 0.000 1.045 116 S CB 0.475 63.685 63.200 0.017 0.000 0.758 116 S HN 0.050 nan 8.310 nan 0.000 0.508 117 P HA -0.115 nan 4.420 nan 0.000 0.218 117 P C 1.491 178.827 177.300 0.060 0.000 1.149 117 P CA 1.079 64.213 63.100 0.056 0.000 0.817 117 P CB -0.010 31.716 31.700 0.043 0.000 0.785 118 E N -0.154 120.079 120.200 0.055 0.000 2.347 118 E HA -0.062 4.288 4.350 0.000 0.000 0.196 118 E C 1.641 178.288 176.600 0.078 0.000 1.008 118 E CA 0.994 57.428 56.400 0.057 0.000 0.852 118 E CB -1.157 28.572 29.700 0.048 0.000 0.783 118 E HN 0.116 nan 8.360 nan 0.000 0.505 119 V N 1.771 121.742 119.914 0.095 0.000 2.374 119 V HA -0.022 4.098 4.120 0.000 0.000 0.241 119 V C 2.667 178.864 176.094 0.171 0.000 1.034 119 V CA 1.488 63.872 62.300 0.140 0.000 1.037 119 V CB -0.743 31.155 31.823 0.125 0.000 0.682 119 V HN 0.389 nan 8.190 nan 0.000 0.463 120 A N 0.302 123.217 122.820 0.160 0.000 1.948 120 A HA -0.192 4.128 4.320 0.000 0.000 0.220 120 A C 2.383 180.032 177.584 0.109 0.000 1.177 120 A CA 2.268 54.398 52.037 0.155 0.000 0.636 120 A CB -0.780 18.298 19.000 0.130 0.000 0.815 120 A HN 0.585 nan 8.150 nan 0.000 0.449 121 A N -0.619 122.250 122.820 0.082 0.000 1.908 121 A HA -0.167 4.154 4.320 0.000 0.000 0.218 121 A C 1.929 179.536 177.584 0.037 0.000 1.181 121 A CA 1.648 53.717 52.037 0.053 0.000 0.627 121 A CB -0.401 18.625 19.000 0.042 0.000 0.818 121 A HN 0.470 nan 8.150 nan 0.000 0.445 122 E N -0.541 119.689 120.200 0.049 0.000 2.418 122 E HA -0.073 4.277 4.350 0.000 0.000 0.197 122 E C -0.035 176.555 176.600 -0.017 0.000 1.026 122 E CA 0.336 56.746 56.400 0.017 0.000 0.862 122 E CB -0.188 29.543 29.700 0.052 0.000 0.799 122 E HN 0.672 nan 8.360 nan 0.000 0.518 123 E N 1.118 121.348 120.200 0.050 0.000 2.332 123 E HA -0.164 4.186 4.350 0.000 0.000 0.162 123 E C -2.417 174.187 176.600 0.006 0.000 1.637 123 E CA -0.253 56.185 56.400 0.064 0.000 0.654 123 E CB -0.277 29.438 29.700 0.025 0.000 1.072 123 E HN 0.073 nan 8.360 nan 0.000 0.336 124 P HA 0.177 nan 4.420 nan 0.000 0.279 124 P C -0.669 176.704 177.300 0.123 0.000 1.239 124 P CA -0.089 63.022 63.100 0.018 0.000 0.789 124 P CB 0.421 32.297 31.700 0.293 0.000 0.933 125 W N 2.506 123.563 121.300 -0.406 0.000 2.573 125 W HA 0.416 5.076 4.660 0.000 0.000 0.326 125 W C -0.692 175.530 176.519 -0.494 0.000 1.049 125 W CA -0.145 57.013 57.345 -0.311 0.000 1.220 125 W CB 0.698 30.025 29.460 -0.223 0.000 1.373 125 W HN 0.319 nan 8.180 nan 0.000 0.507 126 Y N 0.848 121.265 120.300 0.195 0.000 2.409 126 Y HA 0.630 5.180 4.550 0.000 0.000 0.343 126 Y C 0.734 176.627 175.900 -0.012 0.000 0.973 126 Y CA -1.281 56.888 58.100 0.114 0.000 1.064 126 Y CB 2.216 40.739 38.460 0.105 0.000 1.207 126 Y HN 0.501 nan 8.280 nan 0.000 0.452 127 G N 3.378 112.235 108.800 0.096 0.000 2.744 127 G HA2 0.506 4.467 3.960 0.000 0.000 0.309 127 G HA3 0.506 4.467 3.960 0.000 0.000 0.309 127 G C -1.411 173.498 174.900 0.015 0.000 1.328 127 G CA -0.479 44.617 45.100 -0.008 0.000 1.034 127 G HN 0.614 nan 8.290 nan 0.000 0.518 128 I N -0.056 120.511 120.570 -0.004 0.000 2.359 128 I HA 0.570 4.740 4.170 0.000 0.000 0.294 128 I C -0.307 175.741 176.117 -0.115 0.000 0.987 128 I CA -0.781 60.487 61.300 -0.053 0.000 1.225 128 I CB 1.520 39.457 38.000 -0.105 0.000 1.366 128 I HN 0.361 nan 8.210 nan 0.000 0.466 129 E N 5.647 125.769 120.200 -0.130 0.000 2.028 129 E HA 0.193 4.543 4.350 0.000 0.000 0.266 129 E C -0.990 175.412 176.600 -0.330 0.000 0.962 129 E CA -0.530 55.751 56.400 -0.198 0.000 0.784 129 E CB 0.917 30.539 29.700 -0.131 0.000 1.114 129 E HN 0.515 nan 8.360 nan 0.000 0.414 130 Q N 3.266 122.751 119.800 -0.525 0.000 2.389 130 Q HA 0.073 4.413 4.340 0.000 0.000 0.244 130 Q C -0.840 174.945 176.000 -0.358 0.000 1.056 130 Q CA 0.190 55.653 55.803 -0.567 0.000 0.908 130 Q CB 0.354 28.458 28.738 -1.057 0.000 1.273 130 Q HN 0.340 nan 8.270 nan 0.000 0.471 131 E N 3.168 123.257 120.200 -0.185 0.000 2.277 131 E HA 0.429 4.780 4.350 0.000 0.000 0.274 131 E C -0.999 175.644 176.600 0.070 0.000 1.022 131 E CA -0.555 55.770 56.400 -0.124 0.000 0.853 131 E CB 0.894 30.486 29.700 -0.179 0.000 1.086 131 E HN 0.639 nan 8.360 nan 0.000 0.397 132 Y N -2.099 118.166 120.300 -0.059 0.000 2.689 132 Y HA 0.572 5.122 4.550 0.000 0.000 0.333 132 Y C -1.057 174.763 175.900 -0.132 0.000 1.208 132 Y CA -1.176 56.835 58.100 -0.147 0.000 1.055 132 Y CB 1.192 39.497 38.460 -0.258 0.000 1.304 132 Y HN 0.209 nan 8.280 nan 0.000 0.455 133 T N 2.722 117.230 114.554 -0.076 0.000 2.861 133 T HA 0.588 4.938 4.350 0.000 0.000 0.287 133 T C -0.875 173.774 174.700 -0.086 0.000 1.003 133 T CA -0.677 61.341 62.100 -0.136 0.000 0.977 133 T CB 1.347 70.079 68.868 -0.227 0.000 0.996 133 T HN 0.635 nan 8.240 nan 0.000 0.448 134 L N 3.414 124.607 121.223 -0.050 0.000 2.307 134 L HA 0.637 4.977 4.340 0.000 0.000 0.282 134 L C -0.558 176.205 176.870 -0.178 0.000 1.051 134 L CA -0.808 54.001 54.840 -0.051 0.000 0.804 134 L CB 0.834 42.930 42.059 0.062 0.000 1.197 134 L HN 0.368 nan 8.230 nan 0.000 0.431 135 L N 2.517 123.636 121.223 -0.173 0.000 2.354 135 L HA 0.452 4.792 4.340 0.000 0.000 0.264 135 L C -0.508 176.281 176.870 -0.136 0.000 1.008 135 L CA -0.860 53.854 54.840 -0.210 0.000 0.819 135 L CB 2.196 44.134 42.059 -0.202 0.000 1.339 135 L HN 0.561 nan 8.230 nan 0.000 0.420 136 Q N 1.839 121.567 119.800 -0.119 0.000 2.313 136 Q HA 0.159 4.499 4.340 0.000 0.000 0.266 136 Q C -0.378 175.588 176.000 -0.057 0.000 0.989 136 Q CA -0.095 55.668 55.803 -0.067 0.000 0.890 136 Q CB 1.263 29.981 28.738 -0.034 0.000 1.200 136 Q HN 0.280 nan 8.270 nan 0.000 0.396 137 K N 2.327 122.695 120.400 -0.053 0.000 2.485 137 K HA -0.171 4.149 4.320 0.000 0.000 0.277 137 K C -0.324 176.253 176.600 -0.040 0.000 0.990 137 K CA 0.452 56.709 56.287 -0.049 0.000 0.994 137 K CB 0.375 32.846 32.500 -0.048 0.000 0.906 137 K HN 0.673 nan 8.250 nan 0.000 0.488 138 D N 0.135 120.512 120.400 -0.039 0.000 3.429 138 D HA -0.251 4.389 4.640 0.000 0.000 0.200 138 D C 1.158 177.438 176.300 -0.033 0.000 1.351 138 D CA 2.590 56.569 54.000 -0.035 0.000 2.227 138 D CB -1.233 39.546 40.800 -0.035 0.000 1.277 138 D HN 0.802 nan 8.370 nan 0.000 0.455 139 T N -1.621 112.916 114.554 -0.029 0.000 3.023 139 T HA -0.020 4.331 4.350 0.000 0.000 0.266 139 T C 0.871 175.580 174.700 0.015 0.000 1.093 139 T CA 1.417 63.503 62.100 -0.024 0.000 1.129 139 T CB -0.072 68.783 68.868 -0.022 0.000 0.899 139 T HN 0.214 nan 8.240 nan 0.000 0.491 140 N N 0.555 119.256 118.700 0.003 0.000 2.708 140 N HA -0.128 4.612 4.740 0.000 0.000 0.249 140 N C -0.817 174.715 175.510 0.037 0.000 1.097 140 N CA 0.794 53.839 53.050 -0.009 0.000 0.710 140 N CB -1.736 36.743 38.487 -0.014 0.000 1.032 140 N HN 0.786 nan 8.380 nan 0.000 0.551 141 W N 0.343 121.496 121.300 -0.247 0.000 2.551 141 W HA 0.382 5.042 4.660 0.000 0.000 0.330 141 W C -2.320 173.927 176.519 -0.454 0.000 1.063 141 W CA -1.937 55.202 57.345 -0.344 0.000 1.222 141 W CB 1.472 30.780 29.460 -0.253 0.000 1.349 141 W HN -0.110 nan 8.180 nan 0.000 0.536 142 P HA -0.084 nan 4.420 nan 0.000 0.265 142 P C 0.121 176.996 177.300 -0.708 0.000 1.187 142 P CA 0.365 62.753 63.100 -1.186 0.000 0.766 142 P CB 0.463 30.703 31.700 -2.434 0.000 0.820 143 L N 2.919 123.910 121.223 -0.387 0.000 2.559 143 L HA -0.032 4.308 4.340 0.000 0.000 0.282 143 L C 1.621 178.341 176.870 -0.250 0.000 1.232 143 L CA 1.616 56.345 54.840 -0.185 0.000 0.885 143 L CB -0.627 41.419 42.059 -0.023 0.000 1.131 143 L HN 0.844 nan 8.230 nan 0.000 0.498 144 G N 2.849 111.425 108.800 -0.372 0.000 2.234 144 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 144 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 144 G C -0.321 174.246 174.900 -0.554 0.000 0.987 144 G CA 0.018 44.530 45.100 -0.979 0.000 0.625 144 G HN 0.574 nan 8.290 nan 0.000 0.532 145 W N 2.510 123.487 121.300 -0.539 0.000 2.316 145 W HA 0.587 5.247 4.660 0.000 0.000 0.321 145 W C -1.594 174.876 176.519 -0.082 0.000 1.203 145 W CA -2.500 54.645 57.345 -0.334 0.000 1.214 145 W CB 0.266 29.421 29.460 -0.509 0.000 1.169 145 W HN 0.000 nan 8.180 nan 0.000 0.561 146 P HA 0.167 nan 4.420 nan 0.000 0.275 146 P C -0.218 177.177 177.300 0.158 0.000 1.228 146 P CA -0.114 63.058 63.100 0.120 0.000 0.786 146 P CB 0.920 32.653 31.700 0.055 0.000 0.927 147 I N 1.243 121.820 120.570 0.011 0.000 2.618 147 I HA 0.137 4.307 4.170 0.000 0.000 0.284 147 I C 1.639 177.547 176.117 -0.348 0.000 1.146 147 I CA 0.741 61.922 61.300 -0.198 0.000 1.425 147 I CB -0.615 37.289 38.000 -0.160 0.000 1.383 147 I HN 0.695 nan 8.210 nan 0.000 0.562 148 G N 4.001 112.351 108.800 -0.750 0.000 2.258 148 G HA2 -0.109 3.851 3.960 0.000 0.000 0.274 148 G HA3 -0.109 3.851 3.960 0.000 0.000 0.274 148 G C 0.260 174.923 174.900 -0.394 0.000 1.021 148 G CA 0.259 44.975 45.100 -0.639 0.000 0.798 148 G HN 1.209 nan 8.290 nan 0.000 0.507 149 G N -1.842 106.778 108.800 -0.300 0.000 2.782 149 G HA2 0.810 4.770 3.960 0.000 0.000 0.304 149 G HA3 0.810 4.770 3.960 0.000 0.000 0.304 149 G C -1.278 173.487 174.900 -0.225 0.000 1.315 149 G CA -1.028 43.974 45.100 -0.164 0.000 0.791 149 G HN 0.508 nan 8.290 nan 0.000 0.519 150 F N 0.626 120.675 119.950 0.164 0.000 2.588 150 F HA 0.587 5.114 4.527 0.000 0.000 0.310 150 F C -1.901 173.758 175.800 -0.234 0.000 1.082 150 F CA -1.444 56.493 58.000 -0.105 0.000 0.929 150 F CB 2.496 41.536 39.000 0.066 0.000 1.254 150 F HN 0.288 nan 8.300 nan 0.000 0.455 151 P HA 0.259 nan 4.420 nan 0.000 0.277 151 P C -0.013 177.349 177.300 0.104 0.000 1.271 151 P CA -0.340 62.649 63.100 -0.186 0.000 0.795 151 P CB 0.429 31.861 31.700 -0.447 0.000 1.101 152 G N 0.599 109.516 108.800 0.196 0.000 2.647 152 G HA2 0.195 4.155 3.960 0.000 0.000 0.234 152 G HA3 0.195 4.155 3.960 0.000 0.000 0.234 152 G C -2.286 172.808 174.900 0.324 0.000 1.252 152 G CA -0.513 44.719 45.100 0.219 0.000 0.846 152 G HN 0.380 nan 8.290 nan 0.000 0.589 153 P HA 0.053 nan 4.420 nan 0.000 0.269 153 P C 0.207 177.617 177.300 0.183 0.000 1.217 153 P CA -0.078 63.031 63.100 0.015 0.000 0.783 153 P CB 0.417 32.060 31.700 -0.096 0.000 0.898 154 Q N 0.192 120.056 119.800 0.107 0.000 2.414 154 Q HA 0.275 4.615 4.340 0.000 0.000 0.288 154 Q C 1.147 177.187 176.000 0.066 0.000 1.086 154 Q CA 1.378 57.336 55.803 0.259 0.000 0.943 154 Q CB -0.101 28.726 28.738 0.148 0.000 1.282 154 Q HN 0.821 nan 8.270 nan 0.000 0.438 155 G N 1.252 110.067 108.800 0.025 0.000 4.083 155 G HA2 -0.143 3.818 3.960 0.000 0.000 0.179 155 G HA3 -0.143 3.818 3.960 0.000 0.000 0.179 155 G C -1.791 173.015 174.900 -0.156 0.000 2.061 155 G CA -0.006 45.046 45.100 -0.080 0.000 1.122 155 G HN 0.614 nan 8.290 nan 0.000 0.350 156 P HA 0.270 nan 4.420 nan 0.000 0.249 156 P C 0.769 177.832 177.300 -0.394 0.000 1.229 156 P CA 0.555 63.405 63.100 -0.417 0.000 0.788 156 P CB -0.125 31.272 31.700 -0.506 0.000 1.072 157 Y N -1.484 118.815 120.300 -0.001 0.000 2.347 157 Y HA 0.027 4.577 4.550 0.000 0.000 0.294 157 Y C 1.366 177.203 175.900 -0.105 0.000 1.117 157 Y CA -0.455 57.599 58.100 -0.076 0.000 1.184 157 Y CB -0.993 37.438 38.460 -0.049 0.000 1.047 157 Y HN -0.182 nan 8.280 nan 0.000 0.546 158 Y N 1.168 121.464 120.300 -0.007 0.000 2.802 158 Y HA -0.036 4.514 4.550 0.000 0.000 0.333 158 Y C 0.816 176.666 175.900 -0.084 0.000 1.244 158 Y CA -0.589 57.471 58.100 -0.067 0.000 1.558 158 Y CB -0.136 38.306 38.460 -0.030 0.000 1.233 158 Y HN 0.385 nan 8.280 nan 0.000 0.547 159 C N 3.988 122.921 119.300 -0.612 0.000 4.259 159 C HA -0.214 4.246 4.460 0.000 0.000 0.294 159 C C 1.266 176.131 174.990 -0.207 0.000 1.459 159 C CA 0.597 59.341 59.018 -0.456 0.000 2.016 159 C CB -2.401 24.990 27.740 -0.582 0.000 1.274 159 C HN 1.251 nan 8.230 nan 0.000 0.792 160 G N -0.397 108.301 108.800 -0.171 0.000 2.562 160 G HA2 0.668 4.628 3.960 0.000 0.000 0.275 160 G HA3 0.668 4.628 3.960 0.000 0.000 0.275 160 G C -0.466 174.391 174.900 -0.071 0.000 1.196 160 G CA -0.101 44.934 45.100 -0.107 0.000 0.908 160 G HN 1.064 nan 8.290 nan 0.000 0.524 161 I N -2.501 118.039 120.570 -0.050 0.000 2.785 161 I HA 0.939 5.109 4.170 0.000 0.000 0.302 161 I C 0.169 176.266 176.117 -0.032 0.000 1.069 161 I CA -0.868 60.420 61.300 -0.020 0.000 1.045 161 I CB 2.355 40.355 38.000 -0.001 0.000 1.236 161 I HN 1.264 nan 8.210 nan 0.000 0.429 162 G N 2.207 110.997 108.800 -0.017 0.000 2.528 162 G HA2 0.293 4.254 3.960 0.000 0.000 0.681 162 G HA3 0.293 4.254 3.960 0.000 0.000 0.681 162 G C 0.052 174.939 174.900 -0.021 0.000 1.340 162 G CA -0.270 44.822 45.100 -0.013 0.000 0.855 162 G HN 1.317 nan 8.290 nan 0.000 0.649 163 A N 0.226 123.060 122.820 0.023 0.000 2.019 163 A HA 0.100 4.420 4.320 0.000 0.000 0.219 163 A C 2.014 179.661 177.584 0.105 0.000 1.164 163 A CA 2.459 54.537 52.037 0.069 0.000 0.644 163 A CB -0.352 18.706 19.000 0.096 0.000 0.805 163 A HN 1.185 nan 8.150 nan 0.000 0.449 164 E N 0.304 120.553 120.200 0.082 0.000 2.435 164 E HA 0.004 4.354 4.350 0.000 0.000 0.195 164 E C 1.410 178.043 176.600 0.055 0.000 1.029 164 E CA 1.112 57.612 56.400 0.167 0.000 0.865 164 E CB -0.118 29.672 29.700 0.150 0.000 0.833 164 E HN 0.689 nan 8.360 nan 0.000 0.510 165 K N -0.175 120.121 120.400 -0.174 0.000 2.350 165 K HA 0.222 4.543 4.320 0.000 0.000 0.196 165 K C 0.447 176.733 176.600 -0.523 0.000 1.084 165 K CA 0.330 56.523 56.287 -0.156 0.000 0.967 165 K CB 0.756 33.187 32.500 -0.114 0.000 0.950 165 K HN -0.019 nan 8.250 nan 0.000 0.512 166 S N 1.168 116.493 115.700 -0.626 0.000 2.566 166 S HA 0.485 4.955 4.470 0.000 0.000 0.324 166 S C -1.352 173.056 174.600 -0.321 0.000 1.081 166 S CA -0.819 57.144 58.200 -0.395 0.000 1.105 166 S CB 0.149 63.325 63.200 -0.040 0.000 0.981 166 S HN 0.058 nan 8.310 nan 0.000 0.464 167 F N 3.033 123.195 119.950 0.354 0.000 2.375 167 F HA 0.646 5.174 4.527 0.000 0.000 0.361 167 F C 1.278 177.324 175.800 0.410 0.000 1.117 167 F CA -0.650 57.534 58.000 0.306 0.000 1.037 167 F CB 1.397 40.515 39.000 0.198 0.000 1.192 167 F HN 0.813 nan 8.300 nan 0.000 0.452 168 G N 2.113 111.119 108.800 0.344 0.000 2.144 168 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 168 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 168 G C 1.411 176.162 174.900 -0.248 0.000 0.988 168 G CA 0.162 45.310 45.100 0.080 0.000 0.659 168 G HN 0.641 nan 8.290 nan 0.000 0.522 169 R N 0.292 120.675 120.500 -0.195 0.000 2.117 169 R HA -0.159 4.181 4.340 0.000 0.000 0.243 169 R C 2.075 178.223 176.300 -0.252 0.000 1.143 169 R CA 2.206 58.078 56.100 -0.379 0.000 0.968 169 R CB -0.352 29.910 30.300 -0.063 0.000 0.863 169 R HN 0.398 nan 8.270 nan 0.000 0.444 170 D N 0.291 120.616 120.400 -0.126 0.000 2.192 170 D HA -0.239 4.401 4.640 0.000 0.000 0.189 170 D C 1.760 177.995 176.300 -0.110 0.000 1.007 170 D CA 1.846 55.795 54.000 -0.085 0.000 0.859 170 D CB -0.187 40.584 40.800 -0.048 0.000 0.936 170 D HN 0.330 nan 8.370 nan 0.000 0.447 171 I N -0.359 120.117 120.570 -0.157 0.000 2.286 171 I HA -0.193 3.978 4.170 0.000 0.000 0.245 171 I C 2.361 178.391 176.117 -0.146 0.000 1.104 171 I CA 0.386 61.605 61.300 -0.135 0.000 1.397 171 I CB -0.008 37.905 38.000 -0.146 0.000 1.072 171 I HN -0.079 nan 8.210 nan 0.000 0.417 172 V N 0.574 120.311 119.914 -0.295 0.000 2.295 172 V HA -0.291 3.829 4.120 0.000 0.000 0.246 172 V C 2.021 178.089 176.094 -0.043 0.000 1.049 172 V CA 1.954 64.107 62.300 -0.245 0.000 1.024 172 V CB -0.635 30.803 31.823 -0.642 0.000 0.648 172 V HN 0.384 nan 8.190 nan 0.000 0.447 173 D N 0.204 120.568 120.400 -0.060 0.000 2.178 173 D HA -0.074 4.566 4.640 0.000 0.000 0.202 173 D C 2.200 178.519 176.300 0.032 0.000 0.974 173 D CA 1.514 55.537 54.000 0.038 0.000 0.841 173 D CB -0.219 40.581 40.800 -0.001 0.000 0.953 173 D HN 0.432 nan 8.370 nan 0.000 0.478 174 A N 0.258 123.075 122.820 -0.004 0.000 1.898 174 A HA -0.210 4.110 4.320 0.000 0.000 0.216 174 A C 2.091 179.674 177.584 -0.001 0.000 1.181 174 A CA 1.485 53.512 52.037 -0.018 0.000 0.620 174 A CB -0.827 18.163 19.000 -0.017 0.000 0.819 174 A HN 0.370 nan 8.150 nan 0.000 0.442 175 H N -2.273 116.751 119.070 -0.077 0.000 2.357 175 H HA -0.171 4.385 4.556 0.000 0.000 0.301 175 H C 1.929 177.215 175.328 -0.071 0.000 1.082 175 H CA 1.859 57.835 56.048 -0.121 0.000 1.342 175 H CB -0.347 29.302 29.762 -0.188 0.000 1.389 175 H HN 0.676 nan 8.280 nan 0.000 0.511 176 Y N 1.667 121.890 120.300 -0.128 0.000 2.053 176 Y HA -0.279 4.271 4.550 0.000 0.000 0.277 176 Y C 2.703 178.489 175.900 -0.189 0.000 1.159 176 Y CA 1.565 59.573 58.100 -0.154 0.000 1.125 176 Y CB 0.112 38.548 38.460 -0.041 0.000 0.969 176 Y HN 0.175 nan 8.280 nan 0.000 0.492 177 K N -0.078 120.310 120.400 -0.020 0.000 2.057 177 K HA -0.172 4.148 4.320 0.000 0.000 0.206 177 K C 2.275 178.808 176.600 -0.112 0.000 1.050 177 K CA 0.923 57.142 56.287 -0.113 0.000 0.935 177 K CB -0.365 32.058 32.500 -0.129 0.000 0.715 177 K HN 0.375 nan 8.250 nan 0.000 0.439 178 A N 1.289 124.002 122.820 -0.178 0.000 1.908 178 A HA -0.214 4.106 4.320 0.000 0.000 0.218 178 A C 2.489 179.950 177.584 -0.206 0.000 1.181 178 A CA 1.658 53.546 52.037 -0.249 0.000 0.627 178 A CB -1.038 17.759 19.000 -0.338 0.000 0.818 178 A HN 0.407 nan 8.150 nan 0.000 0.445 179 C N -0.993 118.121 119.300 -0.309 0.000 2.446 179 C HA -0.017 4.444 4.460 0.000 0.000 0.277 179 C C 2.648 177.569 174.990 -0.115 0.000 1.275 179 C CA 0.935 59.771 59.018 -0.302 0.000 1.727 179 C CB -1.464 25.979 27.740 -0.496 0.000 2.010 179 C HN 0.634 nan 8.230 nan 0.000 0.486 180 L N -0.526 120.670 121.223 -0.044 0.000 2.046 180 L HA -0.194 4.146 4.340 0.000 0.000 0.208 180 L C 2.514 179.396 176.870 0.020 0.000 1.077 180 L CA 1.929 56.767 54.840 -0.003 0.000 0.747 180 L CB -0.816 41.231 42.059 -0.021 0.000 0.896 180 L HN 0.436 nan 8.230 nan 0.000 0.432 181 Y N 0.672 120.911 120.300 -0.103 0.000 2.224 181 Y HA -0.275 4.275 4.550 0.000 0.000 0.289 181 Y C 2.421 178.288 175.900 -0.055 0.000 1.146 181 Y CA 1.418 59.467 58.100 -0.086 0.000 1.182 181 Y CB -0.157 38.234 38.460 -0.115 0.000 0.983 181 Y HN 0.111 nan 8.280 nan 0.000 0.524 182 A N -0.236 122.634 122.820 0.084 0.000 2.067 182 A HA 0.159 4.479 4.320 0.000 0.000 0.219 182 A C 1.985 179.640 177.584 0.117 0.000 1.158 182 A CA 1.401 53.476 52.037 0.063 0.000 0.661 182 A CB -1.276 17.743 19.000 0.032 0.000 0.801 182 A HN 1.082 nan 8.150 nan 0.000 0.452 183 G N -1.756 107.085 108.800 0.068 0.000 2.148 183 G HA2 -0.135 3.825 3.960 0.000 0.000 0.203 183 G HA3 -0.135 3.825 3.960 0.000 0.000 0.203 183 G C -0.015 174.995 174.900 0.183 0.000 0.993 183 G CA -0.042 45.129 45.100 0.119 0.000 0.661 183 G HN 0.321 nan 8.290 nan 0.000 0.518 184 I N 1.074 121.685 120.570 0.069 0.000 2.529 184 I HA 0.166 4.336 4.170 0.000 0.000 0.284 184 I C 0.650 176.774 176.117 0.012 0.000 1.082 184 I CA -0.472 60.828 61.300 -0.000 0.000 1.406 184 I CB 1.052 38.947 38.000 -0.175 0.000 1.405 184 I HN 0.149 nan 8.210 nan 0.000 0.548 185 N N 6.580 125.294 118.700 0.022 0.000 2.968 185 N HA 0.165 4.906 4.740 0.000 0.000 0.271 185 N C -0.512 175.004 175.510 0.012 0.000 1.174 185 N CA -0.116 52.937 53.050 0.006 0.000 1.096 185 N CB -0.123 38.350 38.487 -0.023 0.000 1.403 185 N HN 0.577 nan 8.380 nan 0.000 0.522 186 I N 1.836 122.425 120.570 0.031 0.000 2.337 186 I HA 0.117 4.287 4.170 0.000 0.000 0.291 186 I C 0.877 177.044 176.117 0.083 0.000 1.046 186 I CA -0.089 61.242 61.300 0.051 0.000 1.324 186 I CB 0.693 38.696 38.000 0.006 0.000 1.409 186 I HN 0.453 nan 8.210 nan 0.000 0.494 187 S N 5.019 120.748 115.700 0.049 0.000 2.528 187 S HA 0.506 4.977 4.470 0.000 0.000 0.219 187 S C 0.699 175.336 174.600 0.062 0.000 0.985 187 S CA 0.146 58.377 58.200 0.050 0.000 0.914 187 S CB 0.162 63.368 63.200 0.011 0.000 0.776 187 S HN 0.976 nan 8.310 nan 0.000 0.526 188 G N 0.929 109.705 108.800 -0.039 0.000 2.341 188 G HA2 0.408 4.368 3.960 0.000 0.000 0.293 188 G HA3 0.408 4.368 3.960 0.000 0.000 0.293 188 G C -1.782 172.977 174.900 -0.235 0.000 1.298 188 G CA -0.552 44.468 45.100 -0.134 0.000 0.868 188 G HN 0.803 nan 8.290 nan 0.000 0.540 189 I N -1.953 118.517 120.570 -0.166 0.000 2.994 189 I HA 0.916 5.087 4.170 0.000 0.000 0.306 189 I C -1.138 175.020 176.117 0.069 0.000 1.195 189 I CA -1.328 59.950 61.300 -0.038 0.000 1.001 189 I CB 2.669 40.619 38.000 -0.083 0.000 1.244 189 I HN 0.983 nan 8.210 nan 0.000 0.437 190 N N 1.512 120.287 118.700 0.125 0.000 2.484 190 N HA 0.602 5.342 4.740 0.000 0.000 0.269 190 N C -0.793 174.772 175.510 0.092 0.000 1.237 190 N CA -0.895 52.195 53.050 0.066 0.000 0.838 190 N CB 1.743 40.184 38.487 -0.076 0.000 1.593 190 N HN 0.948 nan 8.380 nan 0.000 0.485 191 G N 0.251 108.957 108.800 -0.156 0.000 2.380 191 G HA2 0.269 4.229 3.960 0.000 0.000 0.262 191 G HA3 0.269 4.229 3.960 0.000 0.000 0.262 191 G C -0.271 174.322 174.900 -0.512 0.000 1.243 191 G CA -0.227 44.406 45.100 -0.778 0.000 0.865 191 G HN 0.527 nan 8.290 nan 0.000 0.513 192 E N 0.914 120.837 120.200 -0.462 0.000 2.849 192 E HA 0.172 4.522 4.350 0.000 0.000 0.257 192 E C 1.714 178.330 176.600 0.027 0.000 1.306 192 E CA -0.723 55.609 56.400 -0.113 0.000 1.058 192 E CB 1.280 30.908 29.700 -0.119 0.000 1.249 192 E HN 0.126 nan 8.360 nan 0.000 0.638 193 V N 0.442 120.439 119.914 0.139 0.000 2.453 193 V HA -0.109 4.011 4.120 0.000 0.000 0.247 193 V C 1.522 177.743 176.094 0.212 0.000 1.048 193 V CA 1.141 63.554 62.300 0.188 0.000 1.049 193 V CB -0.218 31.673 31.823 0.114 0.000 0.672 193 V HN 0.510 nan 8.190 nan 0.000 0.457 194 M N 2.792 122.465 119.600 0.122 0.000 2.180 194 M HA 0.319 4.800 4.480 0.000 0.000 0.358 194 M C -2.472 173.811 176.300 -0.030 0.000 1.233 194 M CA -1.883 53.509 55.300 0.153 0.000 1.114 194 M CB 1.509 34.191 32.600 0.137 0.000 1.594 194 M HN -0.040 nan 8.290 nan 0.000 0.467 195 P HA 0.110 nan 4.420 nan 0.000 0.268 195 P C 0.443 177.822 177.300 0.131 0.000 1.204 195 P CA 0.974 63.901 63.100 -0.289 0.000 0.768 195 P CB 0.619 31.876 31.700 -0.738 0.000 0.842 196 G N 1.430 110.318 108.800 0.146 0.000 2.195 196 G HA2 -0.239 3.722 3.960 0.000 0.000 0.246 196 G HA3 -0.239 3.722 3.960 0.000 0.000 0.246 196 G C 0.065 174.956 174.900 -0.014 0.000 0.984 196 G CA -0.015 45.170 45.100 0.142 0.000 0.633 196 G HN 0.704 nan 8.290 nan 0.000 0.525 197 Q N -0.572 119.086 119.800 -0.238 0.000 2.256 197 Q HA 0.623 4.964 4.340 0.000 0.000 0.257 197 Q C -0.749 174.898 176.000 -0.588 0.000 0.936 197 Q CA -0.949 54.669 55.803 -0.308 0.000 0.903 197 Q CB 1.004 29.607 28.738 -0.226 0.000 1.263 197 Q HN 0.354 nan 8.270 nan 0.000 0.440 198 W N 1.124 122.076 121.300 -0.580 0.000 3.040 198 W HA 0.498 5.158 4.660 0.000 0.000 0.344 198 W C -0.835 175.284 176.519 -0.666 0.000 1.201 198 W CA -0.549 56.459 57.345 -0.562 0.000 1.119 198 W CB 1.564 30.728 29.460 -0.493 0.000 1.478 198 W HN 0.568 nan 8.180 nan 0.000 0.586 199 E N 1.078 121.292 120.200 0.024 0.000 2.366 199 E HA 0.538 4.888 4.350 0.000 0.000 0.278 199 E C -1.771 174.963 176.600 0.223 0.000 0.923 199 E CA -0.701 55.708 56.400 0.015 0.000 0.761 199 E CB 1.944 31.611 29.700 -0.055 0.000 1.231 199 E HN 0.291 nan 8.360 nan 0.000 0.443 200 F N 0.364 120.401 119.950 0.146 0.000 2.629 200 F HA 0.649 5.176 4.527 0.000 0.000 0.316 200 F C -1.242 174.562 175.800 0.007 0.000 1.081 200 F CA -0.928 57.099 58.000 0.045 0.000 0.954 200 F CB 1.389 40.438 39.000 0.081 0.000 1.337 200 F HN 0.225 nan 8.300 nan 0.000 0.474 201 Q N 1.381 121.281 119.800 0.166 0.000 2.333 201 Q HA 0.624 4.964 4.340 0.000 0.000 0.267 201 Q C -1.287 174.799 176.000 0.143 0.000 1.012 201 Q CA -0.885 54.952 55.803 0.057 0.000 0.824 201 Q CB 2.579 31.326 28.738 0.015 0.000 1.290 201 Q HN 0.654 nan 8.270 nan 0.000 0.449 202 V N 2.822 122.795 119.914 0.098 0.000 2.334 202 V HA 0.506 4.626 4.120 0.000 0.000 0.267 202 V C 0.744 176.842 176.094 0.007 0.000 1.040 202 V CA -0.414 61.932 62.300 0.078 0.000 0.866 202 V CB 0.580 32.452 31.823 0.081 0.000 1.019 202 V HN 0.869 nan 8.190 nan 0.000 0.468 203 G N 6.359 115.150 108.800 -0.014 0.000 2.611 203 G HA2 0.368 4.328 3.960 0.000 0.000 0.273 203 G HA3 0.368 4.328 3.960 0.000 0.000 0.273 203 G C -2.639 172.186 174.900 -0.125 0.000 1.305 203 G CA -1.223 43.838 45.100 -0.066 0.000 1.010 203 G HN 0.561 nan 8.290 nan 0.000 0.509 204 P HA 0.216 nan 4.420 nan 0.000 0.265 204 P C -0.643 176.411 177.300 -0.411 0.000 1.222 204 P CA 0.261 63.149 63.100 -0.353 0.000 0.767 204 P CB 0.971 32.301 31.700 -0.616 0.000 0.801 205 S N 1.813 117.382 115.700 -0.217 0.000 2.526 205 S HA 0.457 4.927 4.470 0.000 0.000 0.293 205 S C -0.308 174.279 174.600 -0.022 0.000 1.092 205 S CA -0.801 57.317 58.200 -0.137 0.000 0.980 205 S CB 1.510 64.692 63.200 -0.028 0.000 1.048 205 S HN 0.369 nan 8.310 nan 0.000 0.483 206 V N 2.507 122.408 119.914 -0.021 0.000 2.498 206 V HA 0.803 4.923 4.120 0.000 0.000 0.279 206 V C 0.938 177.044 176.094 0.020 0.000 1.048 206 V CA 0.799 63.169 62.300 0.118 0.000 0.967 206 V CB -0.030 31.895 31.823 0.170 0.000 0.988 206 V HN 1.244 nan 8.190 nan 0.000 0.473 207 G N 5.019 113.805 108.800 -0.023 0.000 2.685 207 G HA2 -0.392 3.568 3.960 0.000 0.000 0.329 207 G HA3 -0.392 3.568 3.960 0.000 0.000 0.329 207 G C 0.650 174.980 174.900 -0.950 0.000 1.271 207 G CA 1.067 45.702 45.100 -0.774 0.000 1.003 207 G HN 1.365 nan 8.290 nan 0.000 0.549 208 I N 2.310 122.484 120.570 -0.661 0.000 2.614 208 I HA -0.006 4.165 4.170 0.000 0.000 0.258 208 I C 2.998 179.118 176.117 0.005 0.000 1.189 208 I CA 2.362 63.532 61.300 -0.216 0.000 1.462 208 I CB -0.342 37.685 38.000 0.044 0.000 1.092 208 I HN 0.729 nan 8.210 nan 0.000 0.442 209 S N -1.627 114.064 115.700 -0.015 0.000 2.481 209 S HA -0.133 4.337 4.470 0.000 0.000 0.231 209 S C 2.168 176.813 174.600 0.075 0.000 0.996 209 S CA 1.129 59.373 58.200 0.073 0.000 0.942 209 S CB -0.769 62.461 63.200 0.051 0.000 0.768 209 S HN 0.482 nan 8.310 nan 0.000 0.520 210 S N 1.863 117.566 115.700 0.005 0.000 2.348 210 S HA 0.015 4.485 4.470 0.000 0.000 0.221 210 S C 2.109 176.680 174.600 -0.049 0.000 1.033 210 S CA 1.553 59.744 58.200 -0.016 0.000 1.010 210 S CB -1.374 61.806 63.200 -0.034 0.000 0.891 210 S HN 0.722 nan 8.310 nan 0.000 0.442 211 G N 0.957 109.734 108.800 -0.040 0.000 2.440 211 G HA2 -0.215 3.746 3.960 0.000 0.000 0.218 211 G HA3 -0.215 3.746 3.960 0.000 0.000 0.218 211 G C 1.196 176.053 174.900 -0.072 0.000 1.154 211 G CA 1.205 46.189 45.100 -0.193 0.000 0.767 211 G HN 0.525 nan 8.290 nan 0.000 0.552 212 D N 0.189 120.755 120.400 0.275 0.000 2.123 212 D HA -0.076 4.564 4.640 0.000 0.000 0.196 212 D C 2.632 179.071 176.300 0.232 0.000 0.992 212 D CA 0.921 55.140 54.000 0.364 0.000 0.833 212 D CB -0.229 40.804 40.800 0.389 0.000 0.954 212 D HN 0.389 nan 8.370 nan 0.000 0.455 213 Q N -0.191 119.695 119.800 0.143 0.000 2.172 213 Q HA -0.040 4.301 4.340 0.000 0.000 0.200 213 Q C 2.269 178.234 176.000 -0.058 0.000 0.964 213 Q CA 0.460 56.275 55.803 0.021 0.000 0.855 213 Q CB 0.287 29.060 28.738 0.058 0.000 0.918 213 Q HN 0.127 nan 8.270 nan 0.000 0.444 214 V N -0.635 119.228 119.914 -0.085 0.000 2.307 214 V HA -0.234 3.886 4.120 0.000 0.000 0.245 214 V C 1.552 177.528 176.094 -0.198 0.000 1.045 214 V CA 1.650 63.853 62.300 -0.161 0.000 1.024 214 V CB -0.534 31.089 31.823 -0.333 0.000 0.651 214 V HN 0.489 nan 8.190 nan 0.000 0.449 215 W N -0.344 120.861 121.300 -0.160 0.000 2.338 215 W HA -0.175 4.485 4.660 0.000 0.000 0.304 215 W C 2.427 178.910 176.519 -0.060 0.000 1.212 215 W CA 1.342 58.606 57.345 -0.134 0.000 1.264 215 W CB -0.578 28.799 29.460 -0.140 0.000 1.142 215 W HN 0.007 nan 8.180 nan 0.000 0.512 216 V N 0.372 120.357 119.914 0.118 0.000 2.358 216 V HA -0.275 3.845 4.120 0.000 0.000 0.246 216 V C 2.325 178.414 176.094 -0.009 0.000 1.047 216 V CA 1.849 64.136 62.300 -0.023 0.000 1.035 216 V CB -1.498 30.085 31.823 -0.400 0.000 0.658 216 V HN 0.241 nan 8.190 nan 0.000 0.452 217 A N -0.074 122.702 122.820 -0.074 0.000 1.986 217 A HA -0.269 4.052 4.320 0.000 0.000 0.220 217 A C 2.379 180.022 177.584 0.099 0.000 1.171 217 A CA 2.049 54.054 52.037 -0.053 0.000 0.640 217 A CB -0.483 18.484 19.000 -0.055 0.000 0.811 217 A HN 0.525 nan 8.150 nan 0.000 0.451 218 R N -2.556 118.014 120.500 0.116 0.000 2.073 218 R HA -0.070 4.270 4.340 0.000 0.000 0.229 218 R C 2.163 178.555 176.300 0.153 0.000 1.120 218 R CA 1.428 57.591 56.100 0.105 0.000 0.967 218 R CB -0.471 29.785 30.300 -0.074 0.000 0.862 218 R HN 0.696 nan 8.270 nan 0.000 0.436 219 Y N 1.571 121.920 120.300 0.080 0.000 2.128 219 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 219 Y C 1.944 177.905 175.900 0.101 0.000 1.154 219 Y CA 1.607 59.753 58.100 0.076 0.000 1.149 219 Y CB -0.171 38.331 38.460 0.070 0.000 0.976 219 Y HN -0.055 nan 8.280 nan 0.000 0.505 220 I N -0.685 120.043 120.570 0.262 0.000 2.179 220 I HA -0.306 3.864 4.170 0.000 0.000 0.242 220 I C 2.329 178.568 176.117 0.204 0.000 1.088 220 I CA 1.217 62.691 61.300 0.290 0.000 1.357 220 I CB -0.562 37.531 38.000 0.155 0.000 1.051 220 I HN 0.312 nan 8.210 nan 0.000 0.409 221 L N 1.086 122.367 121.223 0.096 0.000 1.971 221 L HA -0.287 4.053 4.340 0.000 0.000 0.215 221 L C 2.484 179.264 176.870 -0.151 0.000 1.072 221 L CA 2.093 56.822 54.840 -0.185 0.000 0.758 221 L CB -0.687 41.097 42.059 -0.459 0.000 0.889 221 L HN 0.227 nan 8.230 nan 0.000 0.433 222 E N -1.393 118.726 120.200 -0.136 0.000 2.150 222 E HA -0.196 4.155 4.350 0.000 0.000 0.193 222 E C 2.209 178.663 176.600 -0.244 0.000 0.985 222 E CA 0.486 56.785 56.400 -0.168 0.000 0.814 222 E CB 0.051 29.686 29.700 -0.108 0.000 0.752 222 E HN 0.348 nan 8.360 nan 0.000 0.466 223 R N 0.189 120.484 120.500 -0.342 0.000 2.120 223 R HA -0.090 4.250 4.340 0.000 0.000 0.234 223 R C 2.301 178.438 176.300 -0.273 0.000 1.123 223 R CA 0.819 56.649 56.100 -0.449 0.000 0.975 223 R CB -0.360 29.472 30.300 -0.779 0.000 0.866 223 R HN 0.361 nan 8.270 nan 0.000 0.446 224 I N 0.661 121.190 120.570 -0.069 0.000 2.233 224 I HA -0.237 3.934 4.170 0.000 0.000 0.243 224 I C 2.480 178.554 176.117 -0.071 0.000 1.093 224 I CA 1.726 63.032 61.300 0.009 0.000 1.380 224 I CB -0.627 37.422 38.000 0.082 0.000 1.067 224 I HN 0.246 nan 8.210 nan 0.000 0.413 225 T N -1.631 112.858 114.554 -0.110 0.000 2.759 225 T HA -0.276 4.074 4.350 0.000 0.000 0.269 225 T C 1.695 176.329 174.700 -0.110 0.000 1.042 225 T CA 1.614 63.647 62.100 -0.112 0.000 1.140 225 T CB -0.500 68.287 68.868 -0.135 0.000 0.864 225 T HN 0.442 nan 8.240 nan 0.000 0.455 226 E N 0.827 120.943 120.200 -0.139 0.000 2.077 226 E HA -0.105 4.246 4.350 0.000 0.000 0.193 226 E C 2.194 178.724 176.600 -0.116 0.000 0.989 226 E CA 1.106 57.423 56.400 -0.139 0.000 0.800 226 E CB -0.307 29.282 29.700 -0.185 0.000 0.746 226 E HN 0.651 nan 8.360 nan 0.000 0.452 227 I N 0.931 121.431 120.570 -0.116 0.000 2.179 227 I HA -0.243 3.927 4.170 0.000 0.000 0.242 227 I C 2.391 178.474 176.117 -0.057 0.000 1.088 227 I CA 1.144 62.396 61.300 -0.081 0.000 1.357 227 I CB -0.247 37.720 38.000 -0.054 0.000 1.051 227 I HN 0.149 nan 8.210 nan 0.000 0.409 228 A N 0.367 123.155 122.820 -0.055 0.000 2.239 228 A HA 0.187 4.508 4.320 0.000 0.000 0.209 228 A C 1.774 179.331 177.584 -0.045 0.000 1.171 228 A CA 0.811 52.822 52.037 -0.043 0.000 0.768 228 A CB -0.873 18.102 19.000 -0.041 0.000 0.790 228 A HN 0.617 nan 8.150 nan 0.000 0.478 229 G N -1.336 107.430 108.800 -0.056 0.000 2.246 229 G HA2 -0.138 3.822 3.960 0.000 0.000 0.273 229 G HA3 -0.138 3.822 3.960 0.000 0.000 0.273 229 G C 0.005 174.872 174.900 -0.055 0.000 1.055 229 G CA 0.401 45.469 45.100 -0.053 0.000 0.851 229 G HN 0.844 nan 8.290 nan 0.000 0.500 230 V N -1.050 118.826 119.914 -0.065 0.000 3.046 230 V HA 0.786 4.907 4.120 0.000 0.000 0.316 230 V C 0.334 176.375 176.094 -0.087 0.000 1.104 230 V CA -0.839 61.420 62.300 -0.068 0.000 1.006 230 V CB 2.350 34.139 31.823 -0.057 0.000 1.058 230 V HN 0.257 nan 8.190 nan 0.000 0.440 231 V N 2.331 122.187 119.914 -0.096 0.000 2.715 231 V HA 0.608 4.728 4.120 0.000 0.000 0.310 231 V C -0.613 175.395 176.094 -0.144 0.000 1.054 231 V CA -0.587 61.645 62.300 -0.113 0.000 0.928 231 V CB 2.181 33.942 31.823 -0.103 0.000 1.007 231 V HN 0.667 nan 8.190 nan 0.000 0.437 232 V N 1.199 121.001 119.914 -0.187 0.000 2.513 232 V HA 0.781 4.901 4.120 0.000 0.000 0.299 232 V C -0.061 175.819 176.094 -0.357 0.000 1.035 232 V CA -0.505 61.616 62.300 -0.298 0.000 0.889 232 V CB 1.467 33.002 31.823 -0.480 0.000 0.988 232 V HN 0.929 nan 8.190 nan 0.000 0.440 233 T N 0.751 115.071 114.554 -0.389 0.000 2.885 233 T HA 0.669 5.019 4.350 0.000 0.000 0.285 233 T C -0.242 174.140 174.700 -0.529 0.000 1.019 233 T CA -0.269 61.631 62.100 -0.334 0.000 1.010 233 T CB 1.625 70.387 68.868 -0.176 0.000 1.022 233 T HN 0.390 nan 8.240 nan 0.000 0.466 234 F N 0.252 120.197 119.950 -0.010 0.000 2.639 234 F HA 0.230 4.757 4.527 0.001 0.000 0.300 234 F C 1.312 177.099 175.800 -0.021 0.000 1.109 234 F CA -0.856 57.136 58.000 -0.013 0.000 1.335 234 F CB 0.220 39.198 39.000 -0.037 0.000 1.014 234 F HN 0.598 nan 8.300 nan 0.000 0.537 235 D N 3.303 123.744 120.400 0.067 0.000 2.458 235 D HA -0.014 4.626 4.640 0.000 0.000 0.243 235 D C -1.546 174.772 176.300 0.030 0.000 1.146 235 D CA -1.178 52.849 54.000 0.044 0.000 0.877 235 D CB 1.653 42.453 40.800 0.000 0.000 1.176 235 D HN 0.038 nan 8.370 nan 0.000 0.461 236 P HA -0.043 nan 4.420 nan 0.000 0.226 236 P C 0.082 177.398 177.300 0.026 0.000 1.153 236 P CA 0.892 64.014 63.100 0.038 0.000 0.777 236 P CB 0.310 32.042 31.700 0.053 0.000 0.794 237 K N 0.100 120.510 120.400 0.017 0.000 3.088 237 K HA 0.241 4.561 4.320 0.000 0.000 0.193 237 K C -2.172 174.422 176.600 -0.011 0.000 1.176 237 K CA -1.461 54.835 56.287 0.015 0.000 0.907 237 K CB 0.526 33.052 32.500 0.045 0.000 1.139 237 K HN -0.199 nan 8.250 nan 0.000 0.597 238 P HA -0.026 nan 4.420 nan 0.000 0.221 238 P C -0.040 177.182 177.300 -0.131 0.000 1.150 238 P CA 0.564 63.594 63.100 -0.117 0.000 0.800 238 P CB 0.358 31.935 31.700 -0.205 0.000 0.787 239 I N 0.792 121.297 120.570 -0.109 0.000 2.447 239 I HA 0.367 4.537 4.170 0.000 0.000 0.287 239 I C -2.613 173.588 176.117 0.140 0.000 1.023 239 I CA -3.589 57.681 61.300 -0.050 0.000 1.083 239 I CB 1.299 39.149 38.000 -0.251 0.000 1.245 239 I HN -0.241 nan 8.210 nan 0.000 0.434 240 P HA 0.502 nan 4.420 nan 0.000 0.272 240 P C 0.435 177.909 177.300 0.289 0.000 1.230 240 P CA 0.435 63.656 63.100 0.203 0.000 0.788 240 P CB 0.870 32.676 31.700 0.178 0.000 0.949 241 G N 1.233 110.150 108.800 0.197 0.000 2.451 241 G HA2 -0.174 3.787 3.960 0.000 0.000 0.208 241 G HA3 -0.174 3.787 3.960 0.000 0.000 0.208 241 G C -0.733 174.184 174.900 0.027 0.000 1.248 241 G CA -0.213 44.972 45.100 0.142 0.000 0.989 241 G HN 0.550 nan 8.290 nan 0.000 0.559 242 D N 1.104 121.371 120.400 -0.221 0.000 2.845 242 D HA 0.480 5.121 4.640 0.000 0.000 0.235 242 D C -0.733 175.016 176.300 -0.919 0.000 1.158 242 D CA 0.038 53.802 54.000 -0.393 0.000 0.990 242 D CB -0.534 40.027 40.800 -0.398 0.000 1.094 242 D HN 0.425 nan 8.370 nan 0.000 0.486 243 W N 0.647 121.742 121.300 -0.342 0.000 3.138 243 W HA 0.344 5.004 4.660 0.000 0.000 0.331 243 W C 0.091 176.342 176.519 -0.446 0.000 1.166 243 W CA -1.205 55.988 57.345 -0.253 0.000 1.212 243 W CB 0.735 30.191 29.460 -0.007 0.000 1.399 243 W HN -0.199 nan 8.180 nan 0.000 0.514 244 N N 0.785 119.469 118.700 -0.028 0.000 2.416 244 N HA 0.364 5.104 4.740 0.000 0.000 0.246 244 N C 0.494 176.005 175.510 0.001 0.000 1.260 244 N CA 0.588 53.614 53.050 -0.040 0.000 0.897 244 N CB 0.620 39.143 38.487 0.061 0.000 1.110 244 N HN 0.615 nan 8.380 nan 0.000 0.439 245 G N -0.836 107.976 108.800 0.020 0.000 2.532 245 G HA2 0.645 4.605 3.960 0.000 0.000 0.291 245 G HA3 0.645 4.605 3.960 0.000 0.000 0.291 245 G C -1.217 173.689 174.900 0.010 0.000 1.349 245 G CA -0.422 44.691 45.100 0.022 0.000 1.038 245 G HN 0.637 nan 8.290 nan 0.000 0.518 246 A N -0.891 121.930 122.820 0.002 0.000 2.319 246 A HA 0.790 5.110 4.320 0.000 0.000 0.310 246 A C 0.303 177.879 177.584 -0.014 0.000 1.152 246 A CA 0.091 52.114 52.037 -0.023 0.000 0.783 246 A CB 1.209 20.192 19.000 -0.029 0.000 1.184 246 A HN 1.299 nan 8.150 nan 0.000 0.474 247 G N 0.169 108.931 108.800 -0.063 0.000 2.552 247 G HA2 0.652 4.612 3.960 0.000 0.000 0.318 247 G HA3 0.652 4.612 3.960 0.000 0.000 0.318 247 G C -0.078 174.719 174.900 -0.171 0.000 1.240 247 G CA -0.069 44.991 45.100 -0.067 0.000 1.002 247 G HN 1.692 nan 8.290 nan 0.000 0.493 248 A N 0.183 122.922 122.820 -0.135 0.000 3.258 248 A HA 0.494 4.814 4.320 0.000 0.000 0.318 248 A C -0.021 177.521 177.584 -0.071 0.000 0.990 248 A CA -0.575 51.351 52.037 -0.185 0.000 0.885 248 A CB -0.716 18.157 19.000 -0.212 0.000 1.090 248 A HN 0.767 nan 8.150 nan 0.000 0.479 249 H N 0.807 119.835 119.070 -0.070 0.000 3.140 249 H HA 0.072 4.628 4.556 0.000 0.000 0.316 249 H C 0.013 175.321 175.328 -0.035 0.000 0.986 249 H CA 0.711 56.743 56.048 -0.026 0.000 1.397 249 H CB 0.478 30.251 29.762 0.018 0.000 1.377 249 H HN 0.373 nan 8.280 nan 0.000 0.585 250 T N 5.085 119.707 114.554 0.114 0.000 2.788 250 T HA 0.127 4.478 4.350 0.000 0.000 0.296 250 T C 0.242 175.012 174.700 0.116 0.000 1.009 250 T CA -0.972 61.184 62.100 0.093 0.000 0.949 250 T CB 0.282 69.185 68.868 0.057 0.000 0.946 250 T HN 0.542 nan 8.240 nan 0.000 0.453 251 N N 2.871 121.633 118.700 0.102 0.000 2.499 251 N HA 0.363 5.104 4.740 0.000 0.000 0.281 251 N C -1.134 174.404 175.510 0.047 0.000 1.098 251 N CA -0.263 52.813 53.050 0.044 0.000 0.979 251 N CB 1.744 40.179 38.487 -0.088 0.000 1.121 251 N HN 0.669 nan 8.380 nan 0.000 0.466 252 Y N 0.409 120.543 120.300 -0.277 0.000 2.513 252 Y HA 0.364 4.915 4.550 0.000 0.000 0.340 252 Y C -1.121 174.620 175.900 -0.264 0.000 1.055 252 Y CA -0.612 57.266 58.100 -0.369 0.000 1.020 252 Y CB 1.436 39.605 38.460 -0.485 0.000 1.301 252 Y HN 0.591 nan 8.280 nan 0.000 0.453 253 S N 2.657 117.858 115.700 -0.832 0.000 2.535 253 S HA 0.679 5.149 4.470 0.000 0.000 0.272 253 S C -1.102 173.018 174.600 -0.800 0.000 1.149 253 S CA -0.407 57.411 58.200 -0.637 0.000 0.888 253 S CB 1.422 64.504 63.200 -0.197 0.000 1.110 253 S HN 0.927 nan 8.310 nan 0.000 0.463 254 T N -0.423 113.787 114.554 -0.572 0.000 2.952 254 T HA 0.569 4.920 4.350 0.000 0.000 0.286 254 T C 0.970 175.455 174.700 -0.358 0.000 1.024 254 T CA -0.413 61.446 62.100 -0.403 0.000 1.029 254 T CB 1.429 70.178 68.868 -0.198 0.000 1.094 254 T HN 0.691 nan 8.240 nan 0.000 0.515 255 E N 1.461 121.469 120.200 -0.321 0.000 2.113 255 E HA -0.248 4.102 4.350 0.000 0.000 0.210 255 E C 2.149 178.640 176.600 -0.181 0.000 1.040 255 E CA 2.653 58.892 56.400 -0.269 0.000 0.847 255 E CB -0.753 28.849 29.700 -0.163 0.000 0.755 255 E HN 0.790 nan 8.360 nan 0.000 0.459 256 S N -1.063 114.567 115.700 -0.118 0.000 2.481 256 S HA -0.058 4.412 4.470 0.000 0.000 0.231 256 S C 2.017 176.582 174.600 -0.058 0.000 0.996 256 S CA 1.035 59.193 58.200 -0.069 0.000 0.942 256 S CB -0.198 62.981 63.200 -0.035 0.000 0.768 256 S HN 0.242 nan 8.310 nan 0.000 0.520 257 M N 1.329 120.880 119.600 -0.082 0.000 2.349 257 M HA 0.098 4.578 4.480 0.000 0.000 0.266 257 M C 2.017 178.289 176.300 -0.046 0.000 1.076 257 M CA 0.880 56.157 55.300 -0.037 0.000 1.126 257 M CB -0.054 32.532 32.600 -0.023 0.000 1.392 257 M HN 0.360 nan 8.290 nan 0.000 0.440 258 R N -0.401 120.026 120.500 -0.121 0.000 2.334 258 R HA 0.220 4.561 4.340 0.000 0.000 0.216 258 R C 0.664 176.919 176.300 -0.076 0.000 0.905 258 R CA 0.068 56.103 56.100 -0.108 0.000 1.064 258 R CB 0.084 30.255 30.300 -0.215 0.000 1.046 258 R HN 0.167 nan 8.270 nan 0.000 0.508 259 K N 1.402 121.761 120.400 -0.068 0.000 2.209 259 K HA 0.107 4.427 4.320 0.000 0.000 0.238 259 K C -0.310 176.282 176.600 -0.013 0.000 1.028 259 K CA -0.707 55.556 56.287 -0.041 0.000 0.935 259 K CB 0.885 33.357 32.500 -0.046 0.000 1.162 259 K HN -0.247 nan 8.250 nan 0.000 0.485 260 E N -0.055 120.141 120.200 -0.005 0.000 2.502 260 E HA 0.034 4.385 4.350 0.000 0.000 0.261 260 E C 0.167 176.777 176.600 0.017 0.000 0.974 260 E CA 1.661 58.065 56.400 0.008 0.000 0.936 260 E CB 0.236 29.940 29.700 0.007 0.000 0.926 260 E HN 0.693 nan 8.360 nan 0.000 0.459 261 G N 3.023 111.843 108.800 0.034 0.000 2.283 261 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 261 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 261 G C 0.965 175.902 174.900 0.062 0.000 1.029 261 G CA 0.655 45.788 45.100 0.054 0.000 0.840 261 G HN 0.756 nan 8.290 nan 0.000 0.505 262 G N -0.652 108.186 108.800 0.063 0.000 2.443 262 G HA2 -0.148 3.812 3.960 0.000 0.000 0.219 262 G HA3 -0.148 3.812 3.960 0.000 0.000 0.219 262 G C 1.356 176.333 174.900 0.128 0.000 1.131 262 G CA 1.455 46.593 45.100 0.063 0.000 0.775 262 G HN 0.553 nan 8.290 nan 0.000 0.547 263 Y N 1.858 122.152 120.300 -0.010 0.000 2.193 263 Y HA -0.152 4.398 4.550 0.000 0.000 0.285 263 Y C 2.635 178.517 175.900 -0.030 0.000 1.166 263 Y CA 1.437 59.530 58.100 -0.012 0.000 1.181 263 Y CB -0.081 38.381 38.460 0.004 0.000 0.976 263 Y HN 0.215 nan 8.280 nan 0.000 0.520 264 E N -0.504 119.691 120.200 -0.008 0.000 2.047 264 E HA -0.142 4.208 4.350 0.000 0.000 0.191 264 E C 2.509 179.049 176.600 -0.100 0.000 0.987 264 E CA 1.498 57.833 56.400 -0.109 0.000 0.799 264 E CB -0.829 28.840 29.700 -0.052 0.000 0.752 264 E HN 0.377 nan 8.360 nan 0.000 0.449 265 V N 1.890 121.782 119.914 -0.036 0.000 2.324 265 V HA -0.277 3.844 4.120 0.000 0.000 0.250 265 V C 2.496 178.566 176.094 -0.040 0.000 1.060 265 V CA 1.642 63.929 62.300 -0.023 0.000 1.042 265 V CB -0.671 31.159 31.823 0.011 0.000 0.650 265 V HN 0.170 nan 8.190 nan 0.000 0.450 266 I N -0.118 120.437 120.570 -0.025 0.000 2.091 266 I HA -0.323 3.847 4.170 0.000 0.000 0.239 266 I C 2.659 178.564 176.117 -0.353 0.000 1.061 266 I CA 2.019 63.269 61.300 -0.084 0.000 1.317 266 I CB -0.488 37.569 38.000 0.095 0.000 1.031 266 I HN 0.278 nan 8.210 nan 0.000 0.401 267 K N 0.743 120.890 120.400 -0.421 0.000 2.103 267 K HA -0.187 4.133 4.320 0.000 0.000 0.207 267 K C 2.215 178.590 176.600 -0.374 0.000 1.048 267 K CA 1.551 57.511 56.287 -0.545 0.000 0.930 267 K CB -0.328 31.895 32.500 -0.460 0.000 0.716 267 K HN 0.374 nan 8.250 nan 0.000 0.444 268 A N 1.672 124.351 122.820 -0.235 0.000 1.877 268 A HA -0.109 4.212 4.320 0.000 0.000 0.216 268 A C 2.433 179.937 177.584 -0.134 0.000 1.186 268 A CA 1.795 53.743 52.037 -0.148 0.000 0.620 268 A CB -0.768 18.179 19.000 -0.088 0.000 0.822 268 A HN 0.325 nan 8.150 nan 0.000 0.443 269 A N 0.051 122.795 122.820 -0.126 0.000 1.883 269 A HA -0.141 4.180 4.320 0.000 0.000 0.217 269 A C 2.124 179.593 177.584 -0.192 0.000 1.186 269 A CA 1.646 53.647 52.037 -0.059 0.000 0.624 269 A CB -0.715 18.328 19.000 0.072 0.000 0.822 269 A HN 0.505 nan 8.150 nan 0.000 0.444 270 I N -0.746 119.556 120.570 -0.448 0.000 2.208 270 I HA -0.273 3.898 4.170 0.000 0.000 0.245 270 I C 2.573 178.514 176.117 -0.293 0.000 1.097 270 I CA 1.780 62.797 61.300 -0.472 0.000 1.363 270 I CB -0.301 37.187 38.000 -0.853 0.000 1.051 270 I HN 0.327 nan 8.210 nan 0.000 0.413 271 E N 1.461 121.503 120.200 -0.264 0.000 2.085 271 E HA -0.212 4.138 4.350 0.000 0.000 0.194 271 E C 2.076 178.599 176.600 -0.128 0.000 0.994 271 E CA 1.532 57.827 56.400 -0.175 0.000 0.801 271 E CB -0.045 29.583 29.700 -0.120 0.000 0.743 271 E HN 0.328 nan 8.360 nan 0.000 0.453 272 K N -0.102 120.273 120.400 -0.042 0.000 2.097 272 K HA -0.101 4.219 4.320 0.000 0.000 0.206 272 K C 2.347 178.923 176.600 -0.040 0.000 1.049 272 K CA 1.136 57.496 56.287 0.122 0.000 0.933 272 K CB -0.284 32.362 32.500 0.242 0.000 0.717 272 K HN 0.204 nan 8.250 nan 0.000 0.442 273 L N 1.418 122.553 121.223 -0.147 0.000 2.046 273 L HA -0.188 4.152 4.340 0.000 0.000 0.208 273 L C 2.690 179.245 176.870 -0.524 0.000 1.077 273 L CA 1.277 55.963 54.840 -0.258 0.000 0.747 273 L CB -0.421 41.637 42.059 -0.001 0.000 0.896 273 L HN 0.192 nan 8.230 nan 0.000 0.432 274 K N 0.595 120.473 120.400 -0.869 0.000 2.113 274 K HA -0.209 4.112 4.320 0.000 0.000 0.208 274 K C 2.056 178.319 176.600 -0.562 0.000 1.047 274 K CA 1.449 56.947 56.287 -1.315 0.000 0.928 274 K CB -0.098 31.836 32.500 -0.944 0.000 0.716 274 K HN 0.276 nan 8.250 nan 0.000 0.446 275 L N -0.028 121.013 121.223 -0.304 0.000 2.156 275 L HA -0.073 4.268 4.340 0.000 0.000 0.208 275 L C 1.701 178.463 176.870 -0.179 0.000 1.095 275 L CA 0.883 55.648 54.840 -0.126 0.000 0.770 275 L CB -0.097 42.026 42.059 0.107 0.000 0.914 275 L HN 0.074 nan 8.230 nan 0.000 0.439 276 R N -1.360 118.947 120.500 -0.321 0.000 2.609 276 R HA 0.062 4.402 4.340 0.000 0.000 0.326 276 R C 1.480 177.602 176.300 -0.296 0.000 1.090 276 R CA -0.150 55.721 56.100 -0.381 0.000 1.072 276 R CB -0.101 29.829 30.300 -0.617 0.000 1.330 276 R HN 0.332 nan 8.270 nan 0.000 0.572 277 H N 1.783 120.689 119.070 -0.273 0.000 2.290 277 H HA -0.158 4.399 4.556 0.000 0.000 0.298 277 H C 1.508 176.792 175.328 -0.074 0.000 1.087 277 H CA 1.863 57.838 56.048 -0.122 0.000 1.291 277 H CB 0.525 30.290 29.762 0.005 0.000 1.369 277 H HN -0.037 nan 8.280 nan 0.000 0.492 278 K N 0.508 120.914 120.400 0.009 0.000 2.059 278 K HA -0.171 4.149 4.320 0.000 0.000 0.212 278 K C 2.273 178.810 176.600 -0.104 0.000 1.050 278 K CA 2.237 58.506 56.287 -0.029 0.000 0.927 278 K CB -0.047 32.462 32.500 0.016 0.000 0.714 278 K HN 0.575 nan 8.250 nan 0.000 0.447 279 E N -1.174 118.966 120.200 -0.100 0.000 2.230 279 E HA -0.148 4.202 4.350 0.000 0.000 0.192 279 E C 1.865 178.400 176.600 -0.109 0.000 0.987 279 E CA 1.028 57.377 56.400 -0.085 0.000 0.841 279 E CB -0.435 29.218 29.700 -0.079 0.000 0.783 279 E HN 0.566 nan 8.360 nan 0.000 0.481 280 H N 0.831 119.668 119.070 -0.389 0.000 2.276 280 H HA -0.044 4.512 4.556 0.000 0.000 0.301 280 H C 2.196 177.027 175.328 -0.827 0.000 1.073 280 H CA 1.010 56.647 56.048 -0.685 0.000 1.311 280 H CB 0.175 29.447 29.762 -0.817 0.000 1.379 280 H HN 0.050 nan 8.280 nan 0.000 0.494 281 I N 1.441 121.691 120.570 -0.533 0.000 2.121 281 I HA -0.328 3.842 4.170 0.000 0.000 0.243 281 I C 2.807 178.858 176.117 -0.110 0.000 1.047 281 I CA 1.472 62.595 61.300 -0.294 0.000 1.308 281 I CB -1.498 36.347 38.000 -0.258 0.000 1.015 281 I HN 0.232 nan 8.210 nan 0.000 0.410 282 A N -0.058 122.700 122.820 -0.104 0.000 2.084 282 A HA -0.043 4.277 4.320 0.000 0.000 0.221 282 A C 2.103 179.685 177.584 -0.004 0.000 1.161 282 A CA 1.986 54.001 52.037 -0.037 0.000 0.653 282 A CB -0.607 18.369 19.000 -0.040 0.000 0.802 282 A HN 0.505 nan 8.150 nan 0.000 0.457 283 A N -3.003 119.810 122.820 -0.011 0.000 2.538 283 A HA 0.452 4.773 4.320 0.000 0.000 0.269 283 A C 0.906 178.637 177.584 0.244 0.000 1.231 283 A CA -0.297 51.779 52.037 0.066 0.000 0.948 283 A CB -0.156 18.846 19.000 0.003 0.000 1.110 283 A HN 0.550 nan 8.150 nan 0.000 0.529 284 Y N 0.561 120.847 120.300 -0.023 0.000 2.532 284 Y HA 0.366 4.917 4.550 0.000 0.000 0.283 284 Y C 1.189 177.090 175.900 0.001 0.000 1.181 284 Y CA 0.181 58.273 58.100 -0.012 0.000 1.256 284 Y CB 0.424 38.886 38.460 0.004 0.000 1.112 284 Y HN 0.506 nan 8.280 nan 0.000 0.521 285 G N 1.929 110.807 108.800 0.131 0.000 2.911 285 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 285 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 285 G C -0.887 174.060 174.900 0.080 0.000 1.136 285 G CA -0.963 44.183 45.100 0.076 0.000 0.764 285 G HN 0.294 nan 8.290 nan 0.000 0.626 286 E N 0.953 121.193 120.200 0.067 0.000 2.343 286 E HA 0.566 4.916 4.350 0.000 0.000 0.269 286 E C 1.225 177.861 176.600 0.061 0.000 1.047 286 E CA -0.159 56.278 56.400 0.062 0.000 0.874 286 E CB 1.522 31.256 29.700 0.055 0.000 1.033 286 E HN 2.396 nan 8.360 nan 0.000 0.409 287 G N 2.835 111.670 108.800 0.059 0.000 2.195 287 G HA2 -0.402 3.558 3.960 0.000 0.000 0.246 287 G HA3 -0.402 3.558 3.960 0.000 0.000 0.246 287 G C 0.801 175.739 174.900 0.064 0.000 0.984 287 G CA 0.405 45.539 45.100 0.057 0.000 0.633 287 G HN 0.750 nan 8.290 nan 0.000 0.525 288 N N 0.611 119.354 118.700 0.073 0.000 2.184 288 N HA -0.158 4.582 4.740 0.000 0.000 0.190 288 N C 1.980 177.540 175.510 0.084 0.000 1.011 288 N CA 1.764 54.865 53.050 0.085 0.000 0.867 288 N CB -0.098 38.451 38.487 0.104 0.000 0.993 288 N HN 0.696 nan 8.380 nan 0.000 0.433 289 E N 0.393 120.639 120.200 0.075 0.000 2.209 289 E HA -0.186 4.164 4.350 0.000 0.000 0.196 289 E C 1.619 178.264 176.600 0.075 0.000 0.993 289 E CA 1.010 57.454 56.400 0.074 0.000 0.819 289 E CB -0.087 29.651 29.700 0.064 0.000 0.745 289 E HN 0.414 nan 8.360 nan 0.000 0.477 290 R N 0.123 120.666 120.500 0.072 0.000 2.193 290 R HA 0.113 4.453 4.340 0.000 0.000 0.213 290 R C 2.313 178.663 176.300 0.084 0.000 1.055 290 R CA 0.925 57.069 56.100 0.074 0.000 0.995 290 R CB -0.085 30.255 30.300 0.066 0.000 0.893 290 R HN 0.092 nan 8.270 nan 0.000 0.459 291 R N 1.018 121.570 120.500 0.086 0.000 2.055 291 R HA 0.086 4.426 4.340 0.000 0.000 0.221 291 R C 0.360 176.726 176.300 0.110 0.000 1.154 291 R CA 0.518 56.676 56.100 0.096 0.000 0.975 291 R CB 0.066 30.420 30.300 0.089 0.000 0.869 291 R HN 0.044 nan 8.270 nan 0.000 0.437 292 L N 2.936 124.223 121.223 0.106 0.000 2.448 292 L HA 0.131 4.471 4.340 0.000 0.000 0.278 292 L C 0.508 177.434 176.870 0.094 0.000 1.201 292 L CA -0.121 54.783 54.840 0.107 0.000 1.036 292 L CB 1.000 43.131 42.059 0.121 0.000 1.325 292 L HN 0.455 nan 8.230 nan 0.000 0.441 293 T N -3.539 111.068 114.554 0.088 0.000 3.010 293 T HA 0.252 4.602 4.350 0.000 0.000 0.257 293 T C 1.382 176.105 174.700 0.039 0.000 1.020 293 T CA 0.362 62.503 62.100 0.069 0.000 0.938 293 T CB 0.939 69.857 68.868 0.084 0.000 1.049 293 T HN 0.652 nan 8.240 nan 0.000 0.522 294 G N 1.567 110.387 108.800 0.033 0.000 2.241 294 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 294 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 294 G C 0.267 175.147 174.900 -0.033 0.000 0.998 294 G CA 0.048 45.149 45.100 0.001 0.000 0.621 294 G HN 0.698 nan 8.290 nan 0.000 0.519 295 R N -0.738 119.732 120.500 -0.050 0.000 2.700 295 R HA 0.597 4.938 4.340 0.000 0.000 0.253 295 R C 0.777 177.003 176.300 -0.124 0.000 1.091 295 R CA -0.485 55.505 56.100 -0.183 0.000 1.104 295 R CB 0.281 30.379 30.300 -0.337 0.000 1.202 295 R HN 0.392 nan 8.270 nan 0.000 0.532 296 H N 1.319 120.384 119.070 -0.008 0.000 2.692 296 H HA -0.166 4.390 4.556 0.000 0.000 0.316 296 H C -0.710 174.627 175.328 0.014 0.000 1.176 296 H CA 1.137 57.186 56.048 0.001 0.000 1.142 296 H CB -1.641 28.134 29.762 0.022 0.000 1.475 296 H HN 0.831 nan 8.280 nan 0.000 0.423 297 E N -1.559 118.668 120.200 0.044 0.000 2.389 297 E HA -0.192 4.158 4.350 0.000 0.000 0.243 297 E C 0.234 176.870 176.600 0.060 0.000 1.154 297 E CA 0.986 57.408 56.400 0.037 0.000 0.723 297 E CB -1.295 28.431 29.700 0.043 0.000 1.261 297 E HN 0.776 nan 8.360 nan 0.000 0.390 298 T N -3.256 111.330 114.554 0.054 0.000 2.930 298 T HA 0.780 5.130 4.350 0.000 0.000 0.290 298 T C -0.066 174.651 174.700 0.028 0.000 1.052 298 T CA -0.464 61.672 62.100 0.060 0.000 1.017 298 T CB 2.307 71.232 68.868 0.095 0.000 1.137 298 T HN 0.358 nan 8.240 nan 0.000 0.511 299 A N 1.049 123.887 122.820 0.030 0.000 2.306 299 A HA 0.598 4.918 4.320 0.000 0.000 0.314 299 A C 0.010 177.625 177.584 0.052 0.000 1.164 299 A CA -0.668 51.379 52.037 0.017 0.000 0.822 299 A CB 0.222 19.216 19.000 -0.010 0.000 1.130 299 A HN 1.017 nan 8.150 nan 0.000 0.496 300 D N 1.250 121.675 120.400 0.042 0.000 2.525 300 D HA 0.046 4.686 4.640 0.000 0.000 0.235 300 D C 1.203 177.570 176.300 0.111 0.000 1.137 300 D CA 0.364 54.402 54.000 0.064 0.000 0.868 300 D CB 0.213 41.038 40.800 0.042 0.000 1.180 300 D HN 0.380 nan 8.370 nan 0.000 0.465 301 I N 2.167 122.818 120.570 0.134 0.000 2.248 301 I HA -0.271 3.899 4.170 0.000 0.000 0.248 301 I C 1.785 178.068 176.117 0.277 0.000 1.107 301 I CA 0.978 62.395 61.300 0.195 0.000 1.373 301 I CB -0.526 37.557 38.000 0.138 0.000 1.055 301 I HN 0.377 nan 8.210 nan 0.000 0.418 302 N N 0.592 119.390 118.700 0.164 0.000 2.250 302 N HA -0.036 4.704 4.740 0.000 0.000 0.181 302 N C 1.165 176.712 175.510 0.060 0.000 1.017 302 N CA 1.417 54.548 53.050 0.134 0.000 0.866 302 N CB -0.376 38.160 38.487 0.081 0.000 0.985 302 N HN 0.564 nan 8.380 nan 0.000 0.429 303 T N -1.722 112.844 114.554 0.020 0.000 2.899 303 T HA 0.435 4.785 4.350 0.000 0.000 0.284 303 T C -0.391 174.218 174.700 -0.151 0.000 1.004 303 T CA -0.766 61.308 62.100 -0.043 0.000 1.043 303 T CB 1.333 70.195 68.868 -0.009 0.000 1.013 303 T HN 0.055 nan 8.240 nan 0.000 0.518 304 F N 1.889 121.639 119.950 -0.333 0.000 2.495 304 F HA 0.630 5.157 4.527 0.000 0.000 0.327 304 F C -0.299 175.466 175.800 -0.058 0.000 1.103 304 F CA -0.307 57.523 58.000 -0.283 0.000 0.949 304 F CB 1.745 40.514 39.000 -0.385 0.000 1.142 304 F HN 1.032 nan 8.300 nan 0.000 0.457 305 S N 5.272 120.769 115.700 -0.339 0.000 2.607 305 S HA 0.703 5.174 4.470 0.000 0.000 0.273 305 S C -1.623 172.888 174.600 -0.148 0.000 1.148 305 S CA -0.836 57.311 58.200 -0.089 0.000 0.833 305 S CB 2.137 65.288 63.200 -0.083 0.000 1.130 305 S HN 1.027 nan 8.310 nan 0.000 0.470 306 W N 0.048 121.276 121.300 -0.119 0.000 3.075 306 W HA 0.805 5.465 4.660 0.000 0.000 0.334 306 W C -0.756 175.749 176.519 -0.023 0.000 1.243 306 W CA -0.795 56.500 57.345 -0.084 0.000 1.170 306 W CB 0.963 30.414 29.460 -0.014 0.000 1.452 306 W HN 1.348 nan 8.180 nan 0.000 0.572 307 G N -0.209 108.629 108.800 0.063 0.000 2.506 307 G HA2 0.409 4.369 3.960 0.000 0.000 0.292 307 G HA3 0.409 4.369 3.960 0.000 0.000 0.292 307 G C -0.980 173.973 174.900 0.088 0.000 1.425 307 G CA -0.315 44.691 45.100 -0.157 0.000 0.788 307 G HN 0.473 nan 8.290 nan 0.000 0.490 308 V N 0.637 120.565 119.914 0.023 0.000 2.251 308 V HA 0.245 4.365 4.120 0.000 0.000 0.237 308 V C 2.462 178.595 176.094 0.065 0.000 1.040 308 V CA 2.233 64.590 62.300 0.095 0.000 1.005 308 V CB -0.383 31.485 31.823 0.075 0.000 0.645 308 V HN 1.185 nan 8.190 nan 0.000 0.458 309 A N 0.688 123.522 122.820 0.024 0.000 3.012 309 A HA 0.320 4.640 4.320 0.000 0.000 0.295 309 A C 0.311 177.900 177.584 0.008 0.000 1.338 309 A CA -0.078 51.971 52.037 0.021 0.000 0.981 309 A CB -0.816 18.190 19.000 0.010 0.000 1.091 309 A HN 0.434 nan 8.150 nan 0.000 0.602 310 N N 0.490 119.197 118.700 0.011 0.000 2.527 310 N HA 0.232 4.972 4.740 0.000 0.000 0.236 310 N C 0.688 176.192 175.510 -0.010 0.000 0.999 310 N CA -0.296 52.747 53.050 -0.012 0.000 0.935 310 N CB 0.497 38.964 38.487 -0.035 0.000 1.132 310 N HN 0.350 nan 8.380 nan 0.000 0.511 311 R N 1.504 121.993 120.500 -0.018 0.000 2.313 311 R HA 0.110 4.451 4.340 0.000 0.000 0.199 311 R C 1.409 177.693 176.300 -0.026 0.000 0.958 311 R CA 0.472 56.560 56.100 -0.021 0.000 1.047 311 R CB 0.302 30.593 30.300 -0.015 0.000 0.955 311 R HN 0.519 nan 8.270 nan 0.000 0.481 312 G N 0.195 108.975 108.800 -0.033 0.000 2.712 312 G HA2 0.081 4.041 3.960 0.000 0.000 0.212 312 G HA3 0.081 4.041 3.960 0.000 0.000 0.212 312 G C 0.370 175.245 174.900 -0.041 0.000 1.142 312 G CA 0.157 45.234 45.100 -0.037 0.000 0.789 312 G HN 0.284 nan 8.290 nan 0.000 0.535 313 A N -0.127 122.666 122.820 -0.045 0.000 2.279 313 A HA 0.638 4.958 4.320 0.000 0.000 0.303 313 A C 1.595 179.130 177.584 -0.081 0.000 1.108 313 A CA 0.201 52.200 52.037 -0.064 0.000 0.830 313 A CB 0.942 19.917 19.000 -0.042 0.000 1.106 313 A HN 0.102 nan 8.150 nan 0.000 0.493 314 S N -0.737 114.859 115.700 -0.173 0.000 2.382 314 S HA -0.019 4.451 4.470 0.000 0.000 0.228 314 S C 0.627 175.151 174.600 -0.127 0.000 1.027 314 S CA 1.321 59.395 58.200 -0.211 0.000 0.991 314 S CB -0.187 62.685 63.200 -0.546 0.000 0.823 314 S HN 0.537 nan 8.310 nan 0.000 0.469 315 V N 1.134 120.985 119.914 -0.104 0.000 2.789 315 V HA 0.544 4.664 4.120 0.000 0.000 0.311 315 V C -0.309 175.901 176.094 0.194 0.000 1.073 315 V CA -1.004 61.362 62.300 0.111 0.000 0.921 315 V CB 2.079 34.008 31.823 0.176 0.000 1.009 315 V HN 0.268 nan 8.190 nan 0.000 0.426 316 R N 2.797 123.433 120.500 0.227 0.000 2.621 316 R HA 0.828 5.168 4.340 0.000 0.000 0.292 316 R C -2.139 174.323 176.300 0.269 0.000 0.969 316 R CA -0.443 55.785 56.100 0.212 0.000 0.887 316 R CB 2.252 32.618 30.300 0.110 0.000 1.180 316 R HN 0.482 nan 8.270 nan 0.000 0.450 317 V N 3.199 123.270 119.914 0.261 0.000 2.417 317 V HA 0.466 4.586 4.120 0.000 0.000 0.291 317 V C 0.754 176.885 176.094 0.063 0.000 1.024 317 V CA -0.616 61.800 62.300 0.195 0.000 0.861 317 V CB 1.547 33.553 31.823 0.304 0.000 0.985 317 V HN 0.969 nan 8.190 nan 0.000 0.436 318 G N 3.413 112.170 108.800 -0.072 0.000 2.432 318 G HA2 0.142 4.103 3.960 0.000 0.000 0.239 318 G HA3 0.142 4.103 3.960 0.000 0.000 0.239 318 G C 0.926 175.777 174.900 -0.080 0.000 1.291 318 G CA -0.338 44.712 45.100 -0.084 0.000 0.863 318 G HN 0.634 nan 8.290 nan 0.000 0.560 319 R N 0.737 121.214 120.500 -0.039 0.000 2.119 319 R HA -0.135 4.206 4.340 0.000 0.000 0.246 319 R C 2.208 178.462 176.300 -0.077 0.000 1.146 319 R CA 1.593 57.666 56.100 -0.045 0.000 0.962 319 R CB -0.599 29.691 30.300 -0.017 0.000 0.863 319 R HN 0.847 nan 8.270 nan 0.000 0.442 320 E N -0.176 119.982 120.200 -0.069 0.000 2.058 320 E HA -0.179 4.171 4.350 0.000 0.000 0.194 320 E C 1.777 178.303 176.600 -0.124 0.000 0.997 320 E CA 2.131 58.490 56.400 -0.068 0.000 0.801 320 E CB 0.017 29.700 29.700 -0.028 0.000 0.746 320 E HN 0.487 nan 8.360 nan 0.000 0.450 321 T N -1.481 112.953 114.554 -0.199 0.000 3.023 321 T HA -0.100 4.250 4.350 0.000 0.000 0.266 321 T C 1.730 176.202 174.700 -0.380 0.000 1.093 321 T CA 1.216 63.166 62.100 -0.251 0.000 1.129 321 T CB 0.071 68.753 68.868 -0.310 0.000 0.899 321 T HN 0.204 nan 8.240 nan 0.000 0.491 322 E N 0.851 120.809 120.200 -0.404 0.000 2.028 322 E HA -0.221 4.129 4.350 0.000 0.000 0.191 322 E C 2.376 178.770 176.600 -0.344 0.000 0.988 322 E CA 0.953 57.002 56.400 -0.584 0.000 0.799 322 E CB -0.335 29.188 29.700 -0.295 0.000 0.755 322 E HN 0.660 nan 8.360 nan 0.000 0.447 323 Q N 0.034 119.725 119.800 -0.181 0.000 2.297 323 Q HA -0.122 4.218 4.340 0.000 0.000 0.208 323 Q C 0.879 176.828 176.000 -0.084 0.000 0.981 323 Q CA 1.377 57.122 55.803 -0.098 0.000 0.876 323 Q CB -0.030 28.671 28.738 -0.061 0.000 0.921 323 Q HN 0.385 nan 8.270 nan 0.000 0.446 324 N N -1.487 117.147 118.700 -0.110 0.000 2.230 324 N HA 0.111 4.851 4.740 0.000 0.000 0.202 324 N C 0.543 176.012 175.510 -0.068 0.000 1.119 324 N CA 0.254 53.263 53.050 -0.068 0.000 0.851 324 N CB 0.826 39.283 38.487 -0.050 0.000 0.990 324 N HN 0.279 nan 8.380 nan 0.000 0.497 325 G N 2.259 110.985 108.800 -0.123 0.000 2.225 325 G HA2 -0.352 3.608 3.960 0.000 0.000 0.272 325 G HA3 -0.352 3.608 3.960 0.000 0.000 0.272 325 G C -0.061 174.843 174.900 0.006 0.000 0.996 325 G CA 1.326 46.395 45.100 -0.052 0.000 0.710 325 G HN 0.543 nan 8.290 nan 0.000 0.522 326 K N -2.509 117.858 120.400 -0.055 0.000 2.546 326 K HA 0.773 5.093 4.320 0.000 0.000 0.264 326 K C 0.304 176.882 176.600 -0.037 0.000 0.937 326 K CA -0.532 55.750 56.287 -0.008 0.000 0.833 326 K CB 1.739 34.241 32.500 0.004 0.000 1.378 326 K HN 1.254 nan 8.250 nan 0.000 0.432 327 G N 0.901 109.703 108.800 0.004 0.000 2.294 327 G HA2 0.187 4.147 3.960 0.000 0.000 0.061 327 G HA3 0.187 4.147 3.960 0.000 0.000 0.061 327 G C -1.861 173.119 174.900 0.134 0.000 0.835 327 G CA 0.099 45.219 45.100 0.034 0.000 1.182 327 G HN 0.947 nan 8.290 nan 0.000 0.449 328 Y N -0.516 119.836 120.300 0.087 0.000 2.670 328 Y HA 0.837 5.387 4.550 0.000 0.000 0.334 328 Y C -0.901 175.133 175.900 0.223 0.000 1.185 328 Y CA -2.015 56.137 58.100 0.086 0.000 1.053 328 Y CB 0.934 39.399 38.460 0.008 0.000 1.298 328 Y HN 1.122 nan 8.280 nan 0.000 0.459 329 F N -1.013 119.129 119.950 0.321 0.000 2.640 329 F HA 0.741 5.268 4.527 0.000 0.000 0.324 329 F C -0.976 175.054 175.800 0.383 0.000 1.077 329 F CA -1.304 56.847 58.000 0.252 0.000 0.965 329 F CB 2.208 41.311 39.000 0.172 0.000 1.351 329 F HN 0.688 nan 8.300 nan 0.000 0.487 330 E N 1.511 121.951 120.200 0.401 0.000 2.129 330 E HA 0.137 4.488 4.350 0.000 0.000 0.268 330 E C -1.693 175.082 176.600 0.292 0.000 0.900 330 E CA -0.682 55.875 56.400 0.262 0.000 0.755 330 E CB 1.063 30.892 29.700 0.215 0.000 1.117 330 E HN 0.690 nan 8.360 nan 0.000 0.410 331 D N 4.176 124.720 120.400 0.241 0.000 2.365 331 D HA 0.094 4.734 4.640 0.000 0.000 0.237 331 D C 0.447 176.826 176.300 0.132 0.000 1.190 331 D CA -0.120 54.039 54.000 0.265 0.000 0.867 331 D CB 0.576 41.575 40.800 0.332 0.000 1.050 331 D HN 0.445 nan 8.370 nan 0.000 0.491 332 R N 2.829 123.355 120.500 0.043 0.000 2.310 332 R HA 0.144 4.484 4.340 0.000 0.000 0.202 332 R C 1.520 177.881 176.300 0.102 0.000 0.933 332 R CA 0.109 56.144 56.100 -0.108 0.000 1.054 332 R CB 0.571 30.704 30.300 -0.278 0.000 0.985 332 R HN 0.297 nan 8.270 nan 0.000 0.489 333 R N 0.662 121.269 120.500 0.178 0.000 2.100 333 R HA 0.048 4.388 4.340 0.000 0.000 0.220 333 R C -1.668 174.747 176.300 0.193 0.000 1.091 333 R CA 0.111 56.368 56.100 0.263 0.000 0.986 333 R CB -0.972 29.600 30.300 0.454 0.000 0.888 333 R HN 0.107 nan 8.270 nan 0.000 0.444 334 P HA 0.006 nan 4.420 nan 0.000 0.267 334 P C -0.789 176.471 177.300 -0.066 0.000 1.205 334 P CA 0.250 63.170 63.100 -0.300 0.000 0.765 334 P CB 0.981 32.325 31.700 -0.592 0.000 0.828 335 A N 3.100 125.908 122.820 -0.020 0.000 2.406 335 A HA 0.202 4.522 4.320 0.000 0.000 0.243 335 A C 1.641 179.197 177.584 -0.046 0.000 1.082 335 A CA 0.378 52.417 52.037 0.004 0.000 0.786 335 A CB -0.327 18.696 19.000 0.039 0.000 1.029 335 A HN 0.603 nan 8.150 nan 0.000 0.495 336 S N 0.819 116.510 115.700 -0.015 0.000 2.440 336 S HA -0.194 4.276 4.470 0.000 0.000 0.238 336 S C 0.997 175.583 174.600 -0.023 0.000 1.010 336 S CA 1.322 59.520 58.200 -0.004 0.000 0.972 336 S CB -0.565 62.697 63.200 0.104 0.000 0.774 336 S HN 0.916 nan 8.310 nan 0.000 0.501 337 N N 1.483 120.185 118.700 0.004 0.000 2.314 337 N HA 0.099 4.839 4.740 0.000 0.000 0.200 337 N C 0.510 175.965 175.510 -0.091 0.000 1.135 337 N CA -0.218 52.813 53.050 -0.032 0.000 0.835 337 N CB -0.524 38.004 38.487 0.069 0.000 0.989 337 N HN 0.494 nan 8.380 nan 0.000 0.478 338 M N 1.001 120.519 119.600 -0.138 0.000 2.250 338 M HA 0.009 4.489 4.480 0.000 0.000 0.337 338 M C -0.695 175.484 176.300 -0.202 0.000 1.161 338 M CA 0.471 55.682 55.300 -0.149 0.000 1.088 338 M CB 0.424 32.894 32.600 -0.217 0.000 1.639 338 M HN 0.009 nan 8.290 nan 0.000 0.447 339 D N 7.118 127.483 120.400 -0.058 0.000 2.316 339 D HA 0.271 4.911 4.640 0.000 0.000 0.245 339 D C -1.818 174.430 176.300 -0.088 0.000 1.171 339 D CA -1.868 52.156 54.000 0.039 0.000 0.856 339 D CB 1.208 42.171 40.800 0.272 0.000 1.090 339 D HN 0.404 nan 8.370 nan 0.000 0.476 340 P HA -0.158 nan 4.420 nan 0.000 0.221 340 P C 1.002 178.236 177.300 -0.109 0.000 1.150 340 P CA 0.793 63.701 63.100 -0.319 0.000 0.800 340 P CB 0.187 31.572 31.700 -0.525 0.000 0.787 341 Y N 0.426 120.802 120.300 0.126 0.000 2.114 341 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 341 Y C 2.724 178.684 175.900 0.100 0.000 1.143 341 Y CA 0.629 58.823 58.100 0.156 0.000 1.135 341 Y CB -1.852 36.739 38.460 0.219 0.000 0.980 341 Y HN -0.245 nan 8.280 nan 0.000 0.499 342 V N -0.920 119.147 119.914 0.254 0.000 2.255 342 V HA -0.273 3.847 4.120 0.000 0.000 0.247 342 V C 2.348 178.478 176.094 0.059 0.000 1.051 342 V CA 1.830 64.209 62.300 0.131 0.000 1.018 342 V CB -1.059 30.833 31.823 0.115 0.000 0.641 342 V HN 0.237 nan 8.190 nan 0.000 0.445 343 V N -0.829 119.094 119.914 0.016 0.000 2.358 343 V HA -0.263 3.857 4.120 0.000 0.000 0.246 343 V C 2.613 178.687 176.094 -0.034 0.000 1.047 343 V CA 2.589 64.874 62.300 -0.024 0.000 1.035 343 V CB -0.683 31.023 31.823 -0.196 0.000 0.658 343 V HN 0.616 nan 8.190 nan 0.000 0.452 344 T N -0.038 114.459 114.554 -0.095 0.000 2.708 344 T HA -0.159 4.191 4.350 0.000 0.000 0.266 344 T C 2.135 176.874 174.700 0.064 0.000 1.037 344 T CA 2.086 64.031 62.100 -0.259 0.000 1.146 344 T CB -0.194 68.383 68.868 -0.485 0.000 0.865 344 T HN 0.748 nan 8.240 nan 0.000 0.435 345 S N 0.578 116.344 115.700 0.110 0.000 2.377 345 S HA -0.002 4.468 4.470 0.000 0.000 0.223 345 S C 2.186 176.733 174.600 -0.088 0.000 1.030 345 S CA 1.057 59.189 58.200 -0.112 0.000 0.970 345 S CB -0.617 62.483 63.200 -0.167 0.000 0.830 345 S HN 0.494 nan 8.310 nan 0.000 0.473 346 M N 1.225 120.793 119.600 -0.053 0.000 2.144 346 M HA -0.027 4.453 4.480 0.000 0.000 0.260 346 M C 1.880 178.178 176.300 -0.004 0.000 1.067 346 M CA 1.598 56.840 55.300 -0.098 0.000 1.095 346 M CB -0.406 32.052 32.600 -0.235 0.000 1.365 346 M HN 0.360 nan 8.290 nan 0.000 0.406 347 I N -0.186 120.422 120.570 0.064 0.000 2.202 347 I HA -0.237 3.933 4.170 0.000 0.000 0.242 347 I C 2.583 178.728 176.117 0.047 0.000 1.091 347 I CA 1.134 62.503 61.300 0.116 0.000 1.368 347 I CB -0.656 37.341 38.000 -0.004 0.000 1.058 347 I HN 0.373 nan 8.210 nan 0.000 0.410 348 A N 0.082 122.962 122.820 0.100 0.000 1.908 348 A HA -0.273 4.048 4.320 0.000 0.000 0.218 348 A C 2.332 179.994 177.584 0.130 0.000 1.181 348 A CA 1.902 54.051 52.037 0.186 0.000 0.627 348 A CB -0.606 18.501 19.000 0.178 0.000 0.818 348 A HN 0.463 nan 8.150 nan 0.000 0.445 349 E N -1.008 119.229 120.200 0.061 0.000 2.046 349 E HA -0.127 4.223 4.350 0.000 0.000 0.190 349 E C 1.861 178.551 176.600 0.149 0.000 0.982 349 E CA 1.512 57.954 56.400 0.070 0.000 0.800 349 E CB -0.120 29.585 29.700 0.008 0.000 0.756 349 E HN 0.530 nan 8.360 nan 0.000 0.449 350 T N -0.270 114.369 114.554 0.142 0.000 3.007 350 T HA -0.071 4.279 4.350 0.000 0.000 0.270 350 T C 1.561 176.418 174.700 0.262 0.000 1.107 350 T CA 1.375 63.560 62.100 0.142 0.000 1.118 350 T CB -0.044 68.865 68.868 0.068 0.000 0.889 350 T HN 0.099 nan 8.240 nan 0.000 0.506 351 T N -0.001 114.698 114.554 0.241 0.000 3.018 351 T HA 0.382 4.732 4.350 0.000 0.000 0.246 351 T C 1.553 176.398 174.700 0.243 0.000 1.026 351 T CA -0.001 62.258 62.100 0.264 0.000 1.081 351 T CB 0.254 69.319 68.868 0.328 0.000 0.970 351 T HN 0.231 nan 8.240 nan 0.000 0.475 352 I N -0.399 120.304 120.570 0.222 0.000 3.341 352 I HA 0.090 4.260 4.170 0.000 0.000 0.243 352 I C 2.179 178.383 176.117 0.145 0.000 1.094 352 I CA 0.263 61.666 61.300 0.170 0.000 1.507 352 I CB -0.171 37.930 38.000 0.167 0.000 1.441 352 I HN -0.069 nan 8.210 nan 0.000 0.465 353 V N 0.381 120.386 119.914 0.151 0.000 2.220 353 V HA -0.251 3.869 4.120 0.000 0.000 0.246 353 V C 0.865 177.065 176.094 0.177 0.000 1.049 353 V CA 1.361 63.743 62.300 0.137 0.000 1.003 353 V CB -0.532 31.361 31.823 0.118 0.000 0.634 353 V HN 0.501 nan 8.190 nan 0.000 0.444 354 W N 1.732 123.047 121.300 0.024 0.000 2.181 354 W HA 0.346 5.006 4.660 0.000 0.000 0.335 354 W C 0.411 176.935 176.519 0.008 0.000 1.310 354 W CA 0.183 57.538 57.345 0.015 0.000 1.226 354 W CB 0.252 29.723 29.460 0.019 0.000 1.155 354 W HN 0.017 nan 8.180 nan 0.000 0.565 355 K N 0.000 119.986 120.400 -0.689 0.000 2.780 355 K HA 0.000 4.320 4.320 0.000 0.000 0.191 355 K CA 0.000 55.833 56.287 -0.757 0.000 0.838 355 K CB 0.000 32.285 32.500 -0.357 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543