REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2d3b_1_I DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 -0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 -0.001 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 4 L N 2.203 123.425 121.223 -0.002 0.000 2.127 4 L HA 0.144 4.483 4.340 -0.001 0.000 0.203 4 L C 2.778 179.648 176.870 -0.000 0.000 1.080 4 L CA 2.958 57.797 54.840 -0.002 0.000 0.768 4 L CB -0.454 41.602 42.059 -0.004 0.000 0.924 4 L HN 0.917 nan 8.230 nan 0.000 0.444 5 T N -4.860 109.694 114.554 -0.001 0.000 3.085 5 T HA -0.087 4.262 4.350 -0.001 0.000 0.263 5 T C 1.426 176.127 174.700 0.002 0.000 1.127 5 T CA 0.822 62.923 62.100 0.000 0.000 1.103 5 T CB -0.446 68.421 68.868 -0.002 0.000 0.921 5 T HN 0.223 nan 8.240 nan 0.000 0.510 6 D N 1.289 121.690 120.400 0.002 0.000 2.219 6 D HA 0.073 4.712 4.640 -0.001 0.000 0.205 6 D C 1.929 178.232 176.300 0.006 0.000 0.970 6 D CA 0.724 54.726 54.000 0.003 0.000 0.851 6 D CB -0.011 40.790 40.800 0.002 0.000 0.943 6 D HN 0.424 nan 8.370 nan 0.000 0.488 7 L N -0.057 121.170 121.223 0.007 0.000 2.202 7 L HA -0.015 4.325 4.340 -0.001 0.000 0.205 7 L C 2.409 179.287 176.870 0.013 0.000 1.083 7 L CA 0.219 55.064 54.840 0.009 0.000 0.790 7 L CB -0.060 42.004 42.059 0.008 0.000 0.942 7 L HN -0.140 nan 8.230 nan 0.000 0.452 8 V N 0.162 120.084 119.914 0.013 0.000 2.490 8 V HA -0.195 3.924 4.120 -0.001 0.000 0.250 8 V C 1.409 177.517 176.094 0.023 0.000 1.061 8 V CA 1.445 63.756 62.300 0.019 0.000 1.064 8 V CB -0.505 31.327 31.823 0.015 0.000 0.670 8 V HN 0.491 nan 8.190 nan 0.000 0.461 9 N N -0.170 118.539 118.700 0.015 0.000 2.235 9 N HA 0.236 4.976 4.740 -0.001 0.000 0.209 9 N C 0.262 175.780 175.510 0.013 0.000 1.122 9 N CA -0.022 53.035 53.050 0.012 0.000 0.845 9 N CB 0.262 38.751 38.487 0.004 0.000 1.004 9 N HN 0.377 nan 8.380 nan 0.000 0.499 10 L N 1.298 122.531 121.223 0.016 0.000 2.559 10 L HA -0.027 4.313 4.340 -0.001 0.000 0.282 10 L C 0.809 177.691 176.870 0.019 0.000 1.232 10 L CA 0.243 55.093 54.840 0.016 0.000 0.885 10 L CB 0.266 42.335 42.059 0.016 0.000 1.131 10 L HN 0.010 nan 8.230 nan 0.000 0.498 11 N N 3.522 122.232 118.700 0.017 0.000 2.406 11 N HA 0.146 4.885 4.740 -0.001 0.000 0.251 11 N C 0.653 176.175 175.510 0.020 0.000 1.069 11 N CA -0.015 53.047 53.050 0.020 0.000 0.947 11 N CB 1.081 39.578 38.487 0.017 0.000 1.111 11 N HN 0.538 nan 8.380 nan 0.000 0.497 12 L N 1.670 122.907 121.223 0.024 0.000 2.313 12 L HA -0.043 4.297 4.340 -0.001 0.000 0.214 12 L C 1.874 178.755 176.870 0.018 0.000 1.119 12 L CA 0.387 55.240 54.840 0.021 0.000 0.809 12 L CB -0.098 41.976 42.059 0.026 0.000 0.933 12 L HN 0.454 nan 8.230 nan 0.000 0.449 13 S N 0.161 115.873 115.700 0.020 0.000 2.420 13 S HA -0.190 4.279 4.470 -0.001 0.000 0.237 13 S C 1.269 175.876 174.600 0.012 0.000 1.023 13 S CA 1.474 59.684 58.200 0.016 0.000 0.991 13 S CB -0.290 62.921 63.200 0.018 0.000 0.792 13 S HN 0.491 nan 8.310 nan 0.000 0.488 14 D N 0.625 121.032 120.400 0.011 0.000 2.312 14 D HA 0.007 4.647 4.640 -0.001 0.000 0.211 14 D C 1.644 177.949 176.300 0.007 0.000 0.964 14 D CA 1.056 55.061 54.000 0.009 0.000 0.877 14 D CB -0.256 40.549 40.800 0.008 0.000 0.924 14 D HN 0.442 nan 8.370 nan 0.000 0.515 15 T N -1.722 112.837 114.554 0.009 0.000 3.138 15 T HA 0.108 4.457 4.350 -0.001 0.000 0.245 15 T C 1.127 175.830 174.700 0.006 0.000 0.982 15 T CA 0.520 62.624 62.100 0.007 0.000 1.134 15 T CB 0.555 69.428 68.868 0.008 0.000 1.032 15 T HN 0.267 nan 8.240 nan 0.000 0.442 16 T N -0.339 114.219 114.554 0.008 0.000 2.804 16 T HA 0.487 4.837 4.350 -0.001 0.000 0.290 16 T C -0.078 174.625 174.700 0.006 0.000 1.099 16 T CA -0.724 61.379 62.100 0.006 0.000 1.011 16 T CB 2.189 71.059 68.868 0.005 0.000 1.291 16 T HN 0.004 nan 8.240 nan 0.000 0.523 17 E N -0.084 120.118 120.200 0.004 0.000 2.385 17 E HA 0.117 4.466 4.350 -0.001 0.000 0.194 17 E C 0.248 176.851 176.600 0.005 0.000 1.013 17 E CA 0.022 56.424 56.400 0.003 0.000 0.866 17 E CB 0.182 29.881 29.700 -0.001 0.000 0.832 17 E HN 0.446 nan 8.360 nan 0.000 0.500 18 K N 0.903 121.305 120.400 0.004 0.000 2.494 18 K HA 0.077 4.396 4.320 -0.001 0.000 0.273 18 K C -0.402 176.206 176.600 0.013 0.000 0.970 18 K CA 0.355 56.644 56.287 0.004 0.000 0.963 18 K CB 0.494 32.995 32.500 0.002 0.000 0.913 18 K HN -0.120 nan 8.250 nan 0.000 0.502 19 I N 2.030 122.608 120.570 0.013 0.000 2.828 19 I HA 0.335 4.505 4.170 -0.001 0.000 0.302 19 I C -0.831 175.307 176.117 0.035 0.000 1.101 19 I CA -0.558 60.759 61.300 0.027 0.000 1.031 19 I CB 1.947 39.962 38.000 0.025 0.000 1.231 19 I HN 0.417 nan 8.210 nan 0.000 0.427 20 I N 4.837 125.441 120.570 0.058 0.000 2.339 20 I HA 0.623 4.792 4.170 -0.001 0.000 0.290 20 I C -0.202 175.982 176.117 0.112 0.000 0.994 20 I CA -0.467 60.879 61.300 0.077 0.000 1.191 20 I CB 1.484 39.536 38.000 0.087 0.000 1.343 20 I HN 0.602 nan 8.210 nan 0.000 0.458 21 A N 5.042 127.942 122.820 0.134 0.000 2.288 21 A HA 0.586 4.905 4.320 -0.001 0.000 0.320 21 A C -0.404 177.380 177.584 0.333 0.000 1.217 21 A CA -0.455 51.714 52.037 0.220 0.000 0.840 21 A CB 0.855 20.021 19.000 0.277 0.000 1.179 21 A HN 0.672 nan 8.150 nan 0.000 0.504 22 E N 2.146 122.535 120.200 0.315 0.000 2.035 22 E HA 0.409 4.759 4.350 -0.001 0.000 0.271 22 E C -1.666 175.160 176.600 0.377 0.000 0.953 22 E CA -0.219 56.382 56.400 0.336 0.000 0.777 22 E CB 0.025 29.867 29.700 0.236 0.000 1.104 22 E HN 0.479 nan 8.360 nan 0.000 0.408 23 Y N 4.275 124.749 120.300 0.290 0.000 2.480 23 Y HA 0.233 4.782 4.550 -0.001 0.000 0.341 23 Y C 0.277 176.345 175.900 0.281 0.000 1.031 23 Y CA -0.410 57.891 58.100 0.334 0.000 1.295 23 Y CB 0.292 39.079 38.460 0.545 0.000 1.162 23 Y HN 0.454 nan 8.280 nan 0.000 0.523 24 I N 4.794 125.485 120.570 0.202 0.000 2.359 24 I HA 0.307 4.477 4.170 -0.001 0.000 0.294 24 I C -0.447 175.795 176.117 0.208 0.000 0.987 24 I CA -0.576 60.714 61.300 -0.016 0.000 1.225 24 I CB 0.788 38.595 38.000 -0.322 0.000 1.366 24 I HN 0.716 nan 8.210 nan 0.000 0.466 25 W N 5.755 126.979 121.300 -0.127 0.000 3.060 25 W HA 0.811 5.471 4.660 -0.001 0.000 0.346 25 W C -1.948 174.428 176.519 -0.238 0.000 1.194 25 W CA -1.063 56.185 57.345 -0.162 0.000 1.105 25 W CB 0.388 29.763 29.460 -0.141 0.000 1.487 25 W HN 0.070 nan 8.180 nan 0.000 0.592 26 I N 2.267 122.802 120.570 -0.058 0.000 2.392 26 I HA 0.640 4.810 4.170 -0.001 0.000 0.295 26 I C 0.850 176.956 176.117 -0.019 0.000 0.985 26 I CA -0.463 60.679 61.300 -0.264 0.000 1.221 26 I CB 1.343 39.047 38.000 -0.493 0.000 1.366 26 I HN 0.734 nan 8.210 nan 0.000 0.467 27 G N 2.689 111.429 108.800 -0.100 0.000 2.606 27 G HA2 0.398 4.358 3.960 -0.001 0.000 0.262 27 G HA3 0.398 4.358 3.960 -0.001 0.000 0.262 27 G C 0.975 175.898 174.900 0.038 0.000 1.394 27 G CA -0.060 45.054 45.100 0.023 0.000 1.044 27 G HN 0.747 nan 8.290 nan 0.000 0.553 28 G N -0.471 108.364 108.800 0.057 0.000 2.432 28 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.219 28 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.219 28 G C 2.045 176.965 174.900 0.033 0.000 1.135 28 G CA 1.976 47.106 45.100 0.051 0.000 0.767 28 G HN 1.030 nan 8.290 nan 0.000 0.550 29 S N -0.229 115.487 115.700 0.027 0.000 2.515 29 S HA 0.293 4.762 4.470 -0.001 0.000 0.231 29 S C 2.053 176.679 174.600 0.044 0.000 0.987 29 S CA 1.091 59.311 58.200 0.034 0.000 0.936 29 S CB -0.305 62.916 63.200 0.035 0.000 0.766 29 S HN 1.598 nan 8.310 nan 0.000 0.528 30 G N 0.449 109.268 108.800 0.032 0.000 2.184 30 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.264 30 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.264 30 G C 0.555 175.518 174.900 0.105 0.000 0.975 30 G CA 0.662 45.789 45.100 0.045 0.000 0.642 30 G HN 0.502 nan 8.290 nan 0.000 0.536 31 M N 1.123 120.783 119.600 0.100 0.000 2.268 31 M HA 0.219 4.699 4.480 -0.001 0.000 0.355 31 M C -0.221 176.165 176.300 0.143 0.000 0.938 31 M CA 0.297 55.707 55.300 0.182 0.000 1.025 31 M CB 0.472 33.159 32.600 0.146 0.000 1.773 31 M HN 0.463 nan 8.290 nan 0.000 0.613 32 D N 1.457 121.880 120.400 0.038 0.000 2.414 32 D HA 0.333 4.972 4.640 -0.001 0.000 0.232 32 D C -0.555 175.680 176.300 -0.108 0.000 1.070 32 D CA -0.296 53.700 54.000 -0.006 0.000 0.839 32 D CB 1.711 42.495 40.800 -0.027 0.000 1.079 32 D HN 0.147 nan 8.370 nan 0.000 0.521 33 L N 2.148 123.332 121.223 -0.065 0.000 2.397 33 L HA 0.350 4.689 4.340 -0.001 0.000 0.271 33 L C 0.811 177.502 176.870 -0.297 0.000 1.148 33 L CA -0.343 54.407 54.840 -0.150 0.000 0.825 33 L CB 0.627 42.734 42.059 0.081 0.000 1.117 33 L HN 0.207 nan 8.230 nan 0.000 0.456 34 R N 1.903 122.012 120.500 -0.650 0.000 2.744 34 R HA 0.669 5.009 4.340 -0.001 0.000 0.279 34 R C -1.036 174.605 176.300 -1.097 0.000 0.977 34 R CA -0.690 54.837 56.100 -0.956 0.000 0.906 34 R CB 2.176 31.565 30.300 -1.519 0.000 1.197 34 R HN 0.743 nan 8.270 nan 0.000 0.463 35 S N 0.510 115.816 115.700 -0.656 0.000 2.579 35 S HA 0.752 5.222 4.470 -0.001 0.000 0.272 35 S C -1.102 173.486 174.600 -0.020 0.000 1.141 35 S CA -0.945 57.083 58.200 -0.287 0.000 0.843 35 S CB 2.688 65.871 63.200 -0.027 0.000 1.122 35 S HN 0.663 nan 8.310 nan 0.000 0.468 36 K N 0.023 120.570 120.400 0.246 0.000 2.522 36 K HA 0.884 5.204 4.320 -0.001 0.000 0.275 36 K C -1.297 175.553 176.600 0.417 0.000 1.006 36 K CA -1.202 55.247 56.287 0.270 0.000 0.890 36 K CB 1.669 34.287 32.500 0.196 0.000 1.475 36 K HN 0.980 nan 8.250 nan 0.000 0.441 37 A N 1.180 124.229 122.820 0.382 0.000 2.401 37 A HA 0.785 5.105 4.320 -0.001 0.000 0.310 37 A C -1.069 176.668 177.584 0.255 0.000 1.075 37 A CA -0.997 51.240 52.037 0.333 0.000 0.746 37 A CB 1.205 20.337 19.000 0.219 0.000 1.277 37 A HN 0.867 nan 8.150 nan 0.000 0.425 38 R N 0.170 120.687 120.500 0.028 0.000 2.837 38 R HA 0.764 5.104 4.340 -0.001 0.000 0.271 38 R C -1.274 174.962 176.300 -0.107 0.000 0.993 38 R CA -0.532 55.449 56.100 -0.198 0.000 0.931 38 R CB 1.312 31.110 30.300 -0.835 0.000 1.206 38 R HN 0.433 nan 8.270 nan 0.000 0.474 39 T N 2.802 117.294 114.554 -0.104 0.000 2.806 39 T HA 0.407 4.757 4.350 -0.001 0.000 0.290 39 T C -0.010 174.638 174.700 -0.086 0.000 0.966 39 T CA -0.519 61.546 62.100 -0.058 0.000 1.060 39 T CB 0.580 69.428 68.868 -0.034 0.000 0.927 39 T HN 0.281 nan 8.240 nan 0.000 0.485 40 L N 4.364 125.558 121.223 -0.048 0.000 2.341 40 L HA 0.390 4.730 4.340 -0.001 0.000 0.267 40 L C -1.690 175.162 176.870 -0.029 0.000 1.009 40 L CA -2.677 52.134 54.840 -0.049 0.000 0.819 40 L CB 2.329 44.372 42.059 -0.027 0.000 1.323 40 L HN 0.348 nan 8.230 nan 0.000 0.425 41 P HA 0.022 nan 4.420 nan 0.000 0.222 41 P C 0.299 177.591 177.300 -0.013 0.000 1.153 41 P CA 0.465 63.552 63.100 -0.022 0.000 0.798 41 P CB 0.404 32.089 31.700 -0.024 0.000 0.796 42 G N -1.753 107.040 108.800 -0.012 0.000 2.645 42 G HA2 0.507 4.467 3.960 -0.001 0.000 0.292 42 G HA3 0.507 4.467 3.960 -0.001 0.000 0.292 42 G C -3.258 171.639 174.900 -0.005 0.000 1.415 42 G CA -1.252 43.844 45.100 -0.007 0.000 0.785 42 G HN -0.313 nan 8.290 nan 0.000 0.483 43 P HA 0.439 nan 4.420 nan 0.000 0.270 43 P C -0.646 176.647 177.300 -0.010 0.000 1.223 43 P CA -0.267 62.831 63.100 -0.004 0.000 0.785 43 P CB 1.152 32.848 31.700 -0.007 0.000 0.923 44 V N 0.598 120.504 119.914 -0.013 0.000 2.888 44 V HA 0.353 4.472 4.120 -0.001 0.000 0.309 44 V C 0.512 176.584 176.094 -0.036 0.000 1.114 44 V CA -0.452 61.835 62.300 -0.023 0.000 0.940 44 V CB 1.957 33.768 31.823 -0.020 0.000 1.021 44 V HN 0.632 nan 8.190 nan 0.000 0.426 45 T N -0.867 113.660 114.554 -0.045 0.000 2.959 45 T HA 0.165 4.514 4.350 -0.001 0.000 0.254 45 T C 0.075 174.732 174.700 -0.072 0.000 1.003 45 T CA 0.093 62.156 62.100 -0.062 0.000 0.950 45 T CB 0.296 69.129 68.868 -0.058 0.000 1.090 45 T HN 0.654 nan 8.240 nan 0.000 0.503 46 D N 2.061 122.425 120.400 -0.059 0.000 2.349 46 D HA 0.384 5.023 4.640 -0.001 0.000 0.232 46 D C -1.851 174.413 176.300 -0.059 0.000 1.071 46 D CA -2.502 51.462 54.000 -0.059 0.000 0.832 46 D CB 1.910 42.682 40.800 -0.046 0.000 1.086 46 D HN -0.205 nan 8.370 nan 0.000 0.504 47 P HA -0.196 nan 4.420 nan 0.000 0.218 47 P C 0.751 178.021 177.300 -0.051 0.000 1.152 47 P CA 1.230 64.291 63.100 -0.065 0.000 0.857 47 P CB 0.099 31.763 31.700 -0.060 0.000 0.787 48 S N -2.176 113.495 115.700 -0.048 0.000 2.593 48 S HA 0.123 4.592 4.470 -0.001 0.000 0.217 48 S C 1.234 175.806 174.600 -0.047 0.000 0.966 48 S CA 0.212 58.381 58.200 -0.052 0.000 0.914 48 S CB -0.433 62.737 63.200 -0.051 0.000 0.776 48 S HN 0.203 nan 8.310 nan 0.000 0.523 49 K N 0.635 121.011 120.400 -0.040 0.000 2.358 49 K HA 0.371 4.690 4.320 -0.001 0.000 0.197 49 K C -0.266 176.320 176.600 -0.023 0.000 1.025 49 K CA -0.094 56.173 56.287 -0.033 0.000 1.104 49 K CB 0.254 32.735 32.500 -0.032 0.000 0.855 49 K HN 0.356 nan 8.250 nan 0.000 0.531 50 L N 3.212 124.425 121.223 -0.018 0.000 2.350 50 L HA 0.274 4.614 4.340 -0.001 0.000 0.275 50 L C -1.971 174.920 176.870 0.036 0.000 1.099 50 L CA -2.188 52.660 54.840 0.014 0.000 0.808 50 L CB 0.420 42.484 42.059 0.009 0.000 1.149 50 L HN -0.058 nan 8.230 nan 0.000 0.442 51 P HA 0.090 nan 4.420 nan 0.000 0.269 51 P C -0.958 176.436 177.300 0.155 0.000 1.209 51 P CA -0.255 62.876 63.100 0.051 0.000 0.776 51 P CB 0.611 32.301 31.700 -0.015 0.000 0.876 52 K N 1.032 121.508 120.400 0.126 0.000 2.219 52 K HA 0.316 4.636 4.320 -0.001 0.000 0.258 52 K C -0.289 176.506 176.600 0.324 0.000 1.008 52 K CA 0.038 56.467 56.287 0.236 0.000 0.928 52 K CB 0.487 33.066 32.500 0.132 0.000 0.983 52 K HN 0.476 nan 8.250 nan 0.000 0.484 53 W N 1.409 122.798 121.300 0.148 0.000 3.039 53 W HA 0.303 4.963 4.660 -0.001 0.000 0.354 53 W C -1.345 175.170 176.519 -0.007 0.000 1.206 53 W CA -0.807 56.547 57.345 0.014 0.000 1.134 53 W CB 1.036 30.406 29.460 -0.151 0.000 1.493 53 W HN 0.752 nan 8.180 nan 0.000 0.591 54 N N 1.047 119.655 118.700 -0.153 0.000 2.405 54 N HA 0.540 5.279 4.740 -0.001 0.000 0.285 54 N C -1.539 173.611 175.510 -0.600 0.000 1.262 54 N CA -0.330 52.510 53.050 -0.349 0.000 0.773 54 N CB 2.941 41.288 38.487 -0.232 0.000 1.490 54 N HN 0.426 nan 8.380 nan 0.000 0.486 55 Y N -2.074 117.884 120.300 -0.569 0.000 2.705 55 Y HA 0.493 5.042 4.550 -0.001 0.000 0.332 55 Y C -1.117 174.603 175.900 -0.299 0.000 1.157 55 Y CA -1.213 56.569 58.100 -0.531 0.000 1.091 55 Y CB 0.538 38.556 38.460 -0.736 0.000 1.301 55 Y HN 0.367 nan 8.280 nan 0.000 0.488 56 D N 0.695 121.154 120.400 0.098 0.000 2.422 56 D HA 0.199 4.839 4.640 -0.001 0.000 0.227 56 D C 1.147 177.550 176.300 0.171 0.000 1.190 56 D CA 0.496 54.524 54.000 0.046 0.000 0.905 56 D CB 1.027 41.865 40.800 0.063 0.000 1.034 56 D HN 0.931 nan 8.370 nan 0.000 0.507 57 G N 2.291 111.043 108.800 -0.081 0.000 2.462 57 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 57 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 57 G C 1.479 176.426 174.900 0.079 0.000 1.121 57 G CA 1.030 46.135 45.100 0.008 0.000 0.758 57 G HN 0.543 nan 8.290 nan 0.000 0.559 58 S N -0.123 115.597 115.700 0.033 0.000 2.474 58 S HA 0.039 4.509 4.470 -0.001 0.000 0.235 58 S C 2.032 176.664 174.600 0.054 0.000 0.997 58 S CA 1.481 59.699 58.200 0.031 0.000 0.949 58 S CB -0.099 63.104 63.200 0.006 0.000 0.766 58 S HN 0.119 nan 8.310 nan 0.000 0.517 59 S N 0.930 116.682 115.700 0.087 0.000 2.556 59 S HA 0.158 4.627 4.470 -0.001 0.000 0.216 59 S C 1.118 175.775 174.600 0.094 0.000 0.970 59 S CA 0.475 58.722 58.200 0.080 0.000 0.912 59 S CB 0.420 63.664 63.200 0.074 0.000 0.790 59 S HN 0.894 nan 8.310 nan 0.000 0.504 60 T N -2.066 112.570 114.554 0.137 0.000 3.111 60 T HA 0.427 4.776 4.350 -0.001 0.000 0.284 60 T C 1.060 175.826 174.700 0.110 0.000 0.983 60 T CA 0.256 62.436 62.100 0.135 0.000 0.900 60 T CB 0.418 69.425 68.868 0.233 0.000 1.132 60 T HN 0.328 nan 8.240 nan 0.000 0.531 61 G N 1.853 110.704 108.800 0.085 0.000 2.333 61 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.296 61 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.296 61 G C 0.183 175.119 174.900 0.059 0.000 1.059 61 G CA 0.508 45.642 45.100 0.057 0.000 1.050 61 G HN 0.603 nan 8.290 nan 0.000 0.508 62 Q N -1.466 118.376 119.800 0.070 0.000 2.126 62 Q HA 0.574 4.913 4.340 -0.001 0.000 0.233 62 Q C 0.652 176.648 176.000 -0.007 0.000 0.788 62 Q CA 0.608 56.440 55.803 0.049 0.000 0.968 62 Q CB 1.365 30.172 28.738 0.115 0.000 1.163 62 Q HN 1.287 nan 8.270 nan 0.000 0.471 63 A N 1.381 124.195 122.820 -0.011 0.000 2.605 63 A HA 0.624 4.943 4.320 -0.001 0.000 0.294 63 A C -2.867 174.702 177.584 -0.026 0.000 1.062 63 A CA -1.216 50.797 52.037 -0.041 0.000 0.682 63 A CB 0.997 19.944 19.000 -0.088 0.000 1.278 63 A HN -0.153 nan 8.150 nan 0.000 0.410 64 P HA 0.194 nan 4.420 nan 0.000 0.271 64 P C 1.065 178.350 177.300 -0.025 0.000 1.233 64 P CA 0.576 63.664 63.100 -0.021 0.000 0.789 64 P CB 0.594 32.281 31.700 -0.022 0.000 0.951 65 G N 1.299 110.088 108.800 -0.017 0.000 2.408 65 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 65 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 65 G C 0.968 175.854 174.900 -0.023 0.000 1.150 65 G CA 0.557 45.647 45.100 -0.017 0.000 0.776 65 G HN 0.515 nan 8.290 nan 0.000 0.542 66 E N 0.011 120.197 120.200 -0.022 0.000 2.358 66 E HA 0.092 4.441 4.350 -0.001 0.000 0.195 66 E C 0.322 176.904 176.600 -0.031 0.000 1.010 66 E CA 0.680 57.066 56.400 -0.023 0.000 0.856 66 E CB 0.266 29.955 29.700 -0.019 0.000 0.795 66 E HN 0.309 nan 8.360 nan 0.000 0.504 67 D N -0.340 120.037 120.400 -0.038 0.000 2.443 67 D HA 0.110 4.750 4.640 -0.001 0.000 0.281 67 D C 0.194 176.453 176.300 -0.068 0.000 1.210 67 D CA -0.107 53.863 54.000 -0.050 0.000 0.875 67 D CB 0.321 41.094 40.800 -0.046 0.000 1.125 67 D HN -0.021 nan 8.370 nan 0.000 0.503 68 S N 1.157 116.811 115.700 -0.076 0.000 2.486 68 S HA 0.119 4.589 4.470 -0.001 0.000 0.220 68 S C 0.680 175.183 174.600 -0.160 0.000 1.011 68 S CA -0.102 58.042 58.200 -0.093 0.000 0.921 68 S CB 0.008 63.167 63.200 -0.068 0.000 0.785 68 S HN 0.294 nan 8.310 nan 0.000 0.517 69 E N 1.319 121.419 120.200 -0.167 0.000 2.344 69 E HA 0.400 4.750 4.350 -0.001 0.000 0.270 69 E C -1.225 175.177 176.600 -0.329 0.000 1.021 69 E CA -0.208 56.048 56.400 -0.239 0.000 0.887 69 E CB 1.321 30.921 29.700 -0.166 0.000 0.997 69 E HN 0.156 nan 8.360 nan 0.000 0.429 70 V N 4.807 124.381 119.914 -0.568 0.000 2.735 70 V HA 0.344 4.464 4.120 -0.001 0.000 0.310 70 V C -0.263 175.470 176.094 -0.602 0.000 1.061 70 V CA -0.911 61.003 62.300 -0.643 0.000 0.913 70 V CB 1.824 33.076 31.823 -0.951 0.000 1.005 70 V HN 0.529 nan 8.190 nan 0.000 0.428 71 I N 4.527 124.910 120.570 -0.313 0.000 2.392 71 I HA 0.485 4.655 4.170 -0.001 0.000 0.295 71 I C -0.398 175.720 176.117 0.002 0.000 0.985 71 I CA -0.499 60.741 61.300 -0.100 0.000 1.221 71 I CB 1.601 39.636 38.000 0.059 0.000 1.366 71 I HN 0.389 nan 8.210 nan 0.000 0.467 72 L N 6.079 127.401 121.223 0.164 0.000 2.287 72 L HA 0.363 4.702 4.340 -0.001 0.000 0.287 72 L C -1.049 176.134 176.870 0.521 0.000 1.022 72 L CA -0.674 54.339 54.840 0.288 0.000 0.814 72 L CB 1.030 43.280 42.059 0.319 0.000 1.217 72 L HN 0.323 nan 8.230 nan 0.000 0.420 73 Y N 3.712 124.151 120.300 0.232 0.000 2.342 73 Y HA 0.359 4.909 4.550 -0.001 0.000 0.338 73 Y C -2.104 173.872 175.900 0.126 0.000 0.965 73 Y CA -3.763 54.435 58.100 0.164 0.000 1.159 73 Y CB 0.891 39.448 38.460 0.161 0.000 1.157 73 Y HN 0.357 nan 8.280 nan 0.000 0.486 74 P HA 0.075 nan 4.420 nan 0.000 0.266 74 P C 0.145 177.482 177.300 0.061 0.000 1.215 74 P CA 0.218 63.335 63.100 0.029 0.000 0.763 74 P CB 0.943 32.607 31.700 -0.059 0.000 0.806 75 Q N 1.838 121.681 119.800 0.071 0.000 2.477 75 Q HA 0.331 4.671 4.340 -0.001 0.000 0.252 75 Q C 0.448 176.468 176.000 0.032 0.000 0.869 75 Q CA 0.540 56.392 55.803 0.080 0.000 0.969 75 Q CB 0.648 29.469 28.738 0.138 0.000 1.144 75 Q HN 0.489 nan 8.270 nan 0.000 0.577 76 A N 0.706 123.541 122.820 0.025 0.000 2.475 76 A HA 0.742 5.061 4.320 -0.001 0.000 0.301 76 A C -1.108 176.367 177.584 -0.181 0.000 1.059 76 A CA -0.540 51.443 52.037 -0.090 0.000 0.710 76 A CB 1.355 20.368 19.000 0.022 0.000 1.288 76 A HN 0.138 nan 8.150 nan 0.000 0.408 77 I N 1.315 121.633 120.570 -0.419 0.000 2.474 77 I HA 0.590 4.759 4.170 -0.001 0.000 0.294 77 I C -1.335 174.391 176.117 -0.651 0.000 1.005 77 I CA -0.331 60.773 61.300 -0.327 0.000 1.113 77 I CB 1.635 39.515 38.000 -0.200 0.000 1.289 77 I HN 0.613 nan 8.210 nan 0.000 0.436 78 F N 3.636 123.583 119.950 -0.005 0.000 2.603 78 F HA 0.464 4.991 4.527 -0.001 0.000 0.317 78 F C -0.170 175.642 175.800 0.019 0.000 1.066 78 F CA -1.065 56.935 58.000 -0.000 0.000 0.941 78 F CB 1.359 40.367 39.000 0.013 0.000 1.291 78 F HN 0.167 nan 8.300 nan 0.000 0.472 79 K N 0.879 121.398 120.400 0.198 0.000 2.368 79 K HA 0.109 4.428 4.320 -0.001 0.000 0.282 79 K C -0.755 176.010 176.600 0.275 0.000 1.035 79 K CA -0.509 55.884 56.287 0.177 0.000 0.973 79 K CB 0.484 33.001 32.500 0.027 0.000 0.957 79 K HN 0.431 nan 8.250 nan 0.000 0.474 80 D N 4.477 125.023 120.400 0.243 0.000 2.338 80 D HA 0.033 4.673 4.640 -0.001 0.000 0.255 80 D C -1.501 174.825 176.300 0.043 0.000 1.237 80 D CA -2.145 51.964 54.000 0.181 0.000 0.883 80 D CB 1.124 42.048 40.800 0.207 0.000 1.087 80 D HN 0.276 nan 8.370 nan 0.000 0.485 81 P HA -0.041 nan 4.420 nan 0.000 0.231 81 P C 1.092 178.013 177.300 -0.632 0.000 1.168 81 P CA 0.570 63.270 63.100 -0.667 0.000 0.779 81 P CB 0.103 31.347 31.700 -0.760 0.000 0.844 82 F N 0.518 120.426 119.950 -0.070 0.000 2.164 82 F HA 0.175 4.702 4.527 -0.000 0.000 0.287 82 F C 2.738 178.515 175.800 -0.038 0.000 1.086 82 F CA 0.605 58.572 58.000 -0.054 0.000 1.249 82 F CB -0.795 38.199 39.000 -0.010 0.000 1.059 82 F HN -0.321 nan 8.300 nan 0.000 0.490 83 R N 0.310 120.927 120.500 0.196 0.000 2.193 83 R HA 0.075 4.415 4.340 -0.001 0.000 0.213 83 R C 0.609 176.949 176.300 0.068 0.000 1.055 83 R CA 0.244 56.417 56.100 0.122 0.000 0.995 83 R CB -0.176 30.208 30.300 0.139 0.000 0.893 83 R HN 0.236 nan 8.270 nan 0.000 0.459 84 R N -1.789 118.733 120.500 0.037 0.000 3.724 84 R HA -0.286 4.054 4.340 -0.001 0.000 0.526 84 R C 0.926 177.295 176.300 0.115 0.000 0.241 84 R CA 0.881 57.008 56.100 0.046 0.000 1.638 84 R CB -1.505 28.763 30.300 -0.055 0.000 0.980 84 R HN 0.474 nan 8.270 nan 0.000 0.575 85 G N -0.157 108.718 108.800 0.125 0.000 2.634 85 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.309 85 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.309 85 G C 0.221 175.183 174.900 0.103 0.000 1.265 85 G CA 0.757 45.918 45.100 0.100 0.000 0.998 85 G HN 0.661 nan 8.290 nan 0.000 0.551 86 N N 2.380 121.122 118.700 0.069 0.000 2.322 86 N HA 0.063 4.802 4.740 -0.001 0.000 0.194 86 N C 0.408 175.957 175.510 0.065 0.000 1.126 86 N CA 0.142 53.224 53.050 0.053 0.000 0.845 86 N CB -0.195 38.311 38.487 0.031 0.000 0.976 86 N HN 0.465 nan 8.380 nan 0.000 0.475 87 N N 1.351 120.105 118.700 0.090 0.000 2.503 87 N HA 0.234 4.973 4.740 -0.001 0.000 0.267 87 N C 0.328 175.911 175.510 0.123 0.000 1.214 87 N CA 0.010 53.120 53.050 0.101 0.000 0.959 87 N CB 1.562 40.115 38.487 0.111 0.000 1.142 87 N HN 0.180 nan 8.380 nan 0.000 0.455 88 I N -2.134 118.510 120.570 0.123 0.000 2.828 88 I HA 0.512 4.682 4.170 -0.001 0.000 0.302 88 I C -0.875 175.336 176.117 0.157 0.000 1.101 88 I CA -1.096 60.281 61.300 0.127 0.000 1.031 88 I CB 1.581 39.626 38.000 0.075 0.000 1.231 88 I HN 0.117 nan 8.210 nan 0.000 0.427 89 L N 4.786 126.117 121.223 0.179 0.000 2.307 89 L HA 0.642 4.982 4.340 -0.001 0.000 0.282 89 L C -0.638 176.318 176.870 0.143 0.000 1.051 89 L CA -1.022 53.917 54.840 0.165 0.000 0.804 89 L CB 1.803 43.970 42.059 0.181 0.000 1.197 89 L HN 0.406 nan 8.230 nan 0.000 0.431 90 V N 3.711 123.655 119.914 0.051 0.000 2.376 90 V HA 0.307 4.427 4.120 -0.001 0.000 0.287 90 V C 0.057 176.152 176.094 0.002 0.000 1.015 90 V CA -0.472 61.799 62.300 -0.048 0.000 0.834 90 V CB 1.572 33.175 31.823 -0.367 0.000 1.001 90 V HN 0.688 nan 8.190 nan 0.000 0.428 91 M N 5.246 124.917 119.600 0.117 0.000 2.217 91 M HA 0.486 4.966 4.480 -0.001 0.000 0.354 91 M C -0.495 175.883 176.300 0.129 0.000 1.225 91 M CA 0.532 55.920 55.300 0.147 0.000 1.137 91 M CB 0.477 33.241 32.600 0.274 0.000 1.576 91 M HN 0.724 nan 8.290 nan 0.000 0.461 92 C N 2.709 122.104 119.300 0.158 0.000 2.848 92 C HA 0.701 5.161 4.460 -0.001 0.000 0.317 92 C C -0.535 174.560 174.990 0.175 0.000 1.260 92 C CA -0.839 58.294 59.018 0.192 0.000 1.656 92 C CB 2.289 30.186 27.740 0.262 0.000 2.174 92 C HN 0.795 nan 8.230 nan 0.000 0.479 93 D N -0.322 120.193 120.400 0.193 0.000 2.340 93 D HA 0.544 5.184 4.640 -0.001 0.000 0.240 93 D C -1.347 174.939 176.300 -0.024 0.000 1.001 93 D CA -0.062 54.001 54.000 0.105 0.000 0.888 93 D CB 1.900 42.891 40.800 0.318 0.000 1.310 93 D HN 0.593 nan 8.370 nan 0.000 0.474 94 C N 2.898 121.998 119.300 -0.333 0.000 2.319 94 C HA 0.586 5.045 4.460 -0.001 0.000 0.323 94 C C -0.861 173.665 174.990 -0.773 0.000 1.277 94 C CA -0.568 58.227 59.018 -0.373 0.000 1.517 94 C CB -0.817 26.820 27.740 -0.173 0.000 2.206 94 C HN 0.434 nan 8.230 nan 0.000 0.486 95 Y N 0.694 120.760 120.300 -0.389 0.000 2.545 95 Y HA 0.540 5.090 4.550 -0.001 0.000 0.348 95 Y C 0.862 176.588 175.900 -0.290 0.000 1.002 95 Y CA -0.642 57.213 58.100 -0.408 0.000 1.039 95 Y CB 1.461 39.522 38.460 -0.665 0.000 1.271 95 Y HN 0.655 nan 8.280 nan 0.000 0.467 96 T N -1.371 113.138 114.554 -0.075 0.000 2.813 96 T HA 0.181 4.530 4.350 -0.001 0.000 0.297 96 T C -2.063 172.616 174.700 -0.036 0.000 1.036 96 T CA -1.565 60.486 62.100 -0.081 0.000 1.044 96 T CB 1.113 69.936 68.868 -0.075 0.000 0.993 96 T HN 0.377 nan 8.240 nan 0.000 0.535 97 P HA 0.099 nan 4.420 nan 0.000 0.222 97 P C 1.261 178.560 177.300 -0.001 0.000 1.147 97 P CA 0.878 63.965 63.100 -0.021 0.000 0.790 97 P CB -0.270 31.407 31.700 -0.038 0.000 0.780 98 A N -0.655 122.159 122.820 -0.009 0.000 2.209 98 A HA 0.343 4.662 4.320 -0.001 0.000 0.212 98 A C 1.755 179.347 177.584 0.014 0.000 1.158 98 A CA 1.026 53.062 52.037 -0.002 0.000 0.742 98 A CB -1.351 17.641 19.000 -0.012 0.000 0.790 98 A HN 0.262 nan 8.150 nan 0.000 0.472 99 G N -0.948 107.870 108.800 0.031 0.000 2.157 99 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.239 99 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.239 99 G C -0.233 174.709 174.900 0.070 0.000 0.982 99 G CA 0.161 45.290 45.100 0.049 0.000 0.650 99 G HN 0.484 nan 8.290 nan 0.000 0.527 100 E N 1.482 121.702 120.200 0.033 0.000 2.313 100 E HA 0.332 4.682 4.350 -0.001 0.000 0.276 100 E C -2.293 174.256 176.600 -0.085 0.000 1.031 100 E CA -1.820 54.557 56.400 -0.039 0.000 0.857 100 E CB 1.312 30.966 29.700 -0.077 0.000 1.040 100 E HN 0.267 nan 8.360 nan 0.000 0.408 101 P HA 0.102 nan 4.420 nan 0.000 0.276 101 P C 0.278 177.333 177.300 -0.408 0.000 1.243 101 P CA -0.210 62.492 63.100 -0.662 0.000 0.768 101 P CB 0.168 31.347 31.700 -0.869 0.000 0.856 102 I N 2.198 122.545 120.570 -0.372 0.000 2.892 102 I HA 0.145 4.315 4.170 -0.001 0.000 0.287 102 I C -1.419 174.595 176.117 -0.171 0.000 1.205 102 I CA -1.867 59.300 61.300 -0.221 0.000 1.409 102 I CB -0.571 37.320 38.000 -0.182 0.000 1.367 102 I HN 0.118 nan 8.210 nan 0.000 0.597 103 P HA -0.189 nan 4.420 nan 0.000 0.217 103 P C 1.117 178.388 177.300 -0.048 0.000 1.148 103 P CA 1.919 64.981 63.100 -0.064 0.000 0.834 103 P CB -0.254 31.423 31.700 -0.039 0.000 0.783 104 T N -4.772 109.752 114.554 -0.051 0.000 3.129 104 T HA -0.014 4.336 4.350 -0.001 0.000 0.251 104 T C 0.668 175.342 174.700 -0.044 0.000 1.117 104 T CA -0.236 61.849 62.100 -0.026 0.000 1.034 104 T CB -1.047 67.817 68.868 -0.007 0.000 0.968 104 T HN 0.195 nan 8.240 nan 0.000 0.526 105 N N 1.723 120.361 118.700 -0.103 0.000 2.663 105 N HA 0.078 4.817 4.740 -0.001 0.000 0.250 105 N C 0.872 176.338 175.510 -0.074 0.000 1.129 105 N CA -0.545 52.418 53.050 -0.145 0.000 0.995 105 N CB 0.221 38.514 38.487 -0.324 0.000 1.324 105 N HN -0.024 nan 8.380 nan 0.000 0.512 106 K N 1.949 122.346 120.400 -0.005 0.000 2.487 106 K HA -0.049 4.270 4.320 -0.001 0.000 0.192 106 K C 1.496 178.065 176.600 -0.051 0.000 1.027 106 K CA 0.153 56.474 56.287 0.057 0.000 1.054 106 K CB 0.158 32.770 32.500 0.187 0.000 0.824 106 K HN 0.568 nan 8.250 nan 0.000 0.510 107 R N -0.216 120.105 120.500 -0.298 0.000 2.100 107 R HA -0.072 4.268 4.340 -0.001 0.000 0.220 107 R C 1.982 178.178 176.300 -0.174 0.000 1.091 107 R CA 0.632 56.366 56.100 -0.610 0.000 0.986 107 R CB -0.166 29.631 30.300 -0.838 0.000 0.888 107 R HN 0.113 nan 8.270 nan 0.000 0.444 108 Y N 1.129 121.331 120.300 -0.165 0.000 2.053 108 Y HA -0.291 4.258 4.550 -0.001 0.000 0.277 108 Y C 2.325 178.218 175.900 -0.011 0.000 1.159 108 Y CA 2.482 60.556 58.100 -0.043 0.000 1.125 108 Y CB -0.244 38.184 38.460 -0.052 0.000 0.969 108 Y HN 0.075 nan 8.280 nan 0.000 0.492 109 S N 0.453 116.205 115.700 0.087 0.000 2.370 109 S HA -0.257 4.212 4.470 -0.001 0.000 0.226 109 S C 2.176 176.743 174.600 -0.055 0.000 1.033 109 S CA 1.152 59.357 58.200 0.010 0.000 1.011 109 S CB -0.884 62.358 63.200 0.070 0.000 0.852 109 S HN 0.637 nan 8.310 nan 0.000 0.457 110 A N 1.434 124.245 122.820 -0.014 0.000 1.968 110 A HA 0.282 4.601 4.320 -0.001 0.000 0.217 110 A C 2.333 179.975 177.584 0.098 0.000 1.169 110 A CA 1.407 53.461 52.037 0.028 0.000 0.638 110 A CB -0.927 18.181 19.000 0.180 0.000 0.812 110 A HN 0.511 nan 8.150 nan 0.000 0.446 111 A N -0.085 122.762 122.820 0.045 0.000 1.873 111 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 111 A C 2.121 179.711 177.584 0.010 0.000 1.186 111 A CA 1.619 53.703 52.037 0.077 0.000 0.616 111 A CB -0.392 18.603 19.000 -0.009 0.000 0.823 111 A HN 0.357 nan 8.150 nan 0.000 0.442 112 K N -0.284 120.034 120.400 -0.136 0.000 2.074 112 K HA -0.142 4.178 4.320 -0.001 0.000 0.209 112 K C 1.859 178.418 176.600 -0.069 0.000 1.048 112 K CA 1.641 57.848 56.287 -0.133 0.000 0.926 112 K CB -0.503 31.878 32.500 -0.198 0.000 0.713 112 K HN 0.611 nan 8.250 nan 0.000 0.444 113 I N -0.186 120.312 120.570 -0.120 0.000 2.315 113 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 113 I C 1.752 177.770 176.117 -0.165 0.000 1.117 113 I CA 1.133 62.318 61.300 -0.193 0.000 1.404 113 I CB -0.201 37.598 38.000 -0.336 0.000 1.071 113 I HN -0.010 nan 8.210 nan 0.000 0.419 114 F N 0.175 120.169 119.950 0.073 0.000 2.710 114 F HA -0.001 4.526 4.527 -0.001 0.000 0.298 114 F C 2.516 178.362 175.800 0.076 0.000 1.137 114 F CA 0.432 58.493 58.000 0.102 0.000 1.444 114 F CB -0.521 38.553 39.000 0.124 0.000 1.111 114 F HN -0.081 nan 8.300 nan 0.000 0.580 115 S N -0.942 114.868 115.700 0.183 0.000 2.348 115 S HA -0.106 4.364 4.470 -0.001 0.000 0.219 115 S C 1.022 175.675 174.600 0.089 0.000 1.033 115 S CA 0.463 58.732 58.200 0.114 0.000 0.974 115 S CB -0.489 62.746 63.200 0.057 0.000 0.868 115 S HN 0.264 nan 8.310 nan 0.000 0.459 116 S N 3.033 118.769 115.700 0.060 0.000 3.332 116 S HA -0.059 4.411 4.470 -0.001 0.000 0.395 116 S C -1.828 172.814 174.600 0.071 0.000 1.180 116 S CA -0.680 57.550 58.200 0.050 0.000 0.985 116 S CB 0.437 63.654 63.200 0.029 0.000 0.694 116 S HN 0.075 nan 8.310 nan 0.000 0.502 117 P HA -0.072 nan 4.420 nan 0.000 0.219 117 P C 1.369 178.710 177.300 0.067 0.000 1.150 117 P CA 0.843 63.981 63.100 0.062 0.000 0.814 117 P CB 0.006 31.734 31.700 0.047 0.000 0.787 118 E N -0.039 120.199 120.200 0.063 0.000 2.358 118 E HA -0.042 4.308 4.350 -0.001 0.000 0.195 118 E C 1.584 178.236 176.600 0.087 0.000 1.010 118 E CA 0.843 57.282 56.400 0.064 0.000 0.856 118 E CB -1.027 28.706 29.700 0.054 0.000 0.795 118 E HN 0.096 nan 8.360 nan 0.000 0.504 119 V N 1.850 121.828 119.914 0.107 0.000 2.331 119 V HA -0.055 4.065 4.120 -0.001 0.000 0.242 119 V C 2.684 178.889 176.094 0.186 0.000 1.034 119 V CA 1.565 63.958 62.300 0.155 0.000 1.027 119 V CB -0.762 31.153 31.823 0.153 0.000 0.667 119 V HN 0.394 nan 8.190 nan 0.000 0.457 120 A N 0.243 123.169 122.820 0.176 0.000 1.948 120 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 120 A C 2.355 180.012 177.584 0.122 0.000 1.177 120 A CA 2.397 54.536 52.037 0.170 0.000 0.636 120 A CB -0.769 18.315 19.000 0.140 0.000 0.815 120 A HN 0.597 nan 8.150 nan 0.000 0.449 121 A N -0.871 122.004 122.820 0.093 0.000 1.930 121 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 121 A C 1.913 179.525 177.584 0.047 0.000 1.175 121 A CA 1.460 53.534 52.037 0.062 0.000 0.627 121 A CB -0.350 18.680 19.000 0.050 0.000 0.815 121 A HN 0.464 nan 8.150 nan 0.000 0.443 122 E N -0.332 119.905 120.200 0.061 0.000 2.418 122 E HA -0.076 4.273 4.350 -0.001 0.000 0.197 122 E C -0.204 176.401 176.600 0.008 0.000 1.026 122 E CA 0.251 56.670 56.400 0.032 0.000 0.862 122 E CB -0.176 29.562 29.700 0.062 0.000 0.799 122 E HN 0.647 nan 8.360 nan 0.000 0.518 123 E N 1.101 121.344 120.200 0.071 0.000 2.513 123 E HA -0.162 4.188 4.350 -0.001 0.000 0.156 123 E C -2.423 174.220 176.600 0.071 0.000 1.740 123 E CA -0.233 56.223 56.400 0.092 0.000 0.646 123 E CB -0.237 29.489 29.700 0.043 0.000 1.080 123 E HN 0.106 nan 8.360 nan 0.000 0.345 124 P HA 0.184 nan 4.420 nan 0.000 0.277 124 P C -0.660 176.807 177.300 0.278 0.000 1.240 124 P CA -0.060 63.122 63.100 0.137 0.000 0.798 124 P CB 0.457 32.395 31.700 0.397 0.000 0.979 125 W N 2.009 123.122 121.300 -0.311 0.000 2.683 125 W HA 0.391 5.050 4.660 -0.001 0.000 0.329 125 W C -0.987 175.323 176.519 -0.349 0.000 1.037 125 W CA -0.019 57.198 57.345 -0.213 0.000 1.232 125 W CB 0.933 30.292 29.460 -0.167 0.000 1.390 125 W HN 0.279 nan 8.180 nan 0.000 0.465 126 Y N 1.410 121.809 120.300 0.165 0.000 2.409 126 Y HA 0.695 5.244 4.550 -0.001 0.000 0.343 126 Y C 0.774 176.647 175.900 -0.044 0.000 0.973 126 Y CA -1.415 56.739 58.100 0.089 0.000 1.064 126 Y CB 2.016 40.517 38.460 0.069 0.000 1.207 126 Y HN 0.475 nan 8.280 nan 0.000 0.452 127 G N 2.918 111.753 108.800 0.060 0.000 2.487 127 G HA2 0.568 4.527 3.960 -0.001 0.000 0.314 127 G HA3 0.568 4.527 3.960 -0.001 0.000 0.314 127 G C -1.427 173.460 174.900 -0.020 0.000 1.267 127 G CA -0.641 44.437 45.100 -0.037 0.000 0.937 127 G HN 0.677 nan 8.290 nan 0.000 0.481 128 I N -0.094 120.449 120.570 -0.044 0.000 2.433 128 I HA 0.633 4.803 4.170 -0.001 0.000 0.292 128 I C -0.473 175.554 176.117 -0.150 0.000 1.001 128 I CA -0.920 60.326 61.300 -0.090 0.000 1.119 128 I CB 2.003 39.920 38.000 -0.138 0.000 1.289 128 I HN 0.442 nan 8.210 nan 0.000 0.438 129 E N 5.611 125.717 120.200 -0.157 0.000 2.063 129 E HA 0.273 4.622 4.350 -0.001 0.000 0.265 129 E C -1.011 175.381 176.600 -0.347 0.000 0.919 129 E CA -0.709 55.560 56.400 -0.219 0.000 0.756 129 E CB 1.150 30.775 29.700 -0.125 0.000 1.120 129 E HN 0.558 nan 8.360 nan 0.000 0.414 130 Q N 2.978 122.448 119.800 -0.550 0.000 2.295 130 Q HA 0.105 4.445 4.340 -0.001 0.000 0.259 130 Q C -0.883 174.926 176.000 -0.318 0.000 0.976 130 Q CA 0.308 55.774 55.803 -0.561 0.000 0.923 130 Q CB 0.651 28.766 28.738 -1.039 0.000 1.185 130 Q HN 0.398 nan 8.270 nan 0.000 0.410 131 E N 2.906 123.014 120.200 -0.153 0.000 2.227 131 E HA 0.565 4.914 4.350 -0.001 0.000 0.268 131 E C -1.288 175.395 176.600 0.138 0.000 0.990 131 E CA -0.774 55.582 56.400 -0.072 0.000 0.856 131 E CB 1.213 30.821 29.700 -0.154 0.000 1.159 131 E HN 0.643 nan 8.360 nan 0.000 0.401 132 Y N -2.623 117.662 120.300 -0.025 0.000 2.641 132 Y HA 0.508 5.058 4.550 -0.001 0.000 0.333 132 Y C -1.201 174.645 175.900 -0.090 0.000 1.174 132 Y CA -1.194 56.858 58.100 -0.080 0.000 1.057 132 Y CB 1.046 39.427 38.460 -0.131 0.000 1.322 132 Y HN 0.230 nan 8.280 nan 0.000 0.457 133 T N 3.299 117.802 114.554 -0.086 0.000 2.856 133 T HA 0.601 4.950 4.350 -0.001 0.000 0.283 133 T C -0.679 173.958 174.700 -0.105 0.000 1.008 133 T CA -0.728 61.277 62.100 -0.158 0.000 0.997 133 T CB 1.390 70.115 68.868 -0.238 0.000 0.992 133 T HN 0.626 nan 8.240 nan 0.000 0.454 134 L N 3.321 124.496 121.223 -0.079 0.000 2.307 134 L HA 0.608 4.948 4.340 -0.001 0.000 0.282 134 L C -0.607 176.151 176.870 -0.185 0.000 1.051 134 L CA -0.807 53.992 54.840 -0.068 0.000 0.804 134 L CB 0.869 42.951 42.059 0.037 0.000 1.197 134 L HN 0.386 nan 8.230 nan 0.000 0.431 135 L N 2.654 123.770 121.223 -0.178 0.000 2.370 135 L HA 0.444 4.783 4.340 -0.001 0.000 0.266 135 L C -0.401 176.386 176.870 -0.138 0.000 1.002 135 L CA -0.818 53.897 54.840 -0.208 0.000 0.818 135 L CB 2.093 44.028 42.059 -0.206 0.000 1.325 135 L HN 0.545 nan 8.230 nan 0.000 0.418 136 Q N 1.999 121.727 119.800 -0.120 0.000 2.337 136 Q HA 0.122 4.462 4.340 -0.001 0.000 0.270 136 Q C -0.324 175.639 176.000 -0.062 0.000 1.002 136 Q CA 0.037 55.798 55.803 -0.071 0.000 0.888 136 Q CB 1.128 29.843 28.738 -0.038 0.000 1.222 136 Q HN 0.277 nan 8.270 nan 0.000 0.400 137 K N 2.537 122.903 120.400 -0.058 0.000 2.401 137 K HA -0.130 4.190 4.320 -0.001 0.000 0.278 137 K C -0.434 176.138 176.600 -0.046 0.000 1.018 137 K CA 0.373 56.626 56.287 -0.056 0.000 0.981 137 K CB 0.430 32.898 32.500 -0.054 0.000 0.933 137 K HN 0.678 nan 8.250 nan 0.000 0.477 138 D N 0.445 120.818 120.400 -0.045 0.000 3.081 138 D HA -0.228 4.411 4.640 -0.001 0.000 0.213 138 D C 1.161 177.436 176.300 -0.041 0.000 1.240 138 D CA 2.514 56.489 54.000 -0.042 0.000 2.076 138 D CB -1.175 39.601 40.800 -0.041 0.000 1.302 138 D HN 0.785 nan 8.370 nan 0.000 0.529 139 T N -1.568 112.963 114.554 -0.038 0.000 3.014 139 T HA 0.027 4.376 4.350 -0.001 0.000 0.263 139 T C 0.911 175.610 174.700 -0.001 0.000 1.078 139 T CA 1.611 63.688 62.100 -0.039 0.000 1.135 139 T CB -0.025 68.818 68.868 -0.042 0.000 0.895 139 T HN 0.255 nan 8.240 nan 0.000 0.480 140 N N 0.101 118.801 118.700 -0.000 0.000 2.741 140 N HA -0.126 4.614 4.740 -0.001 0.000 0.250 140 N C -0.859 174.682 175.510 0.052 0.000 1.115 140 N CA 0.772 53.818 53.050 -0.007 0.000 0.724 140 N CB -1.648 36.831 38.487 -0.014 0.000 1.090 140 N HN 0.770 nan 8.380 nan 0.000 0.558 141 W N 0.559 121.712 121.300 -0.245 0.000 2.496 141 W HA 0.373 5.033 4.660 -0.000 0.000 0.327 141 W C -2.188 174.056 176.519 -0.459 0.000 1.086 141 W CA -1.982 55.156 57.345 -0.346 0.000 1.222 141 W CB 1.256 30.561 29.460 -0.258 0.000 1.304 141 W HN -0.121 nan 8.180 nan 0.000 0.547 142 P HA -0.128 nan 4.420 nan 0.000 0.264 142 P C 0.059 176.926 177.300 -0.722 0.000 1.179 142 P CA 0.599 62.986 63.100 -1.188 0.000 0.763 142 P CB 0.448 30.616 31.700 -2.553 0.000 0.806 143 L N 2.795 123.770 121.223 -0.413 0.000 2.540 143 L HA 0.055 4.395 4.340 -0.001 0.000 0.276 143 L C 1.593 178.279 176.870 -0.306 0.000 1.212 143 L CA 1.333 56.042 54.840 -0.218 0.000 0.893 143 L CB -0.549 41.473 42.059 -0.061 0.000 1.138 143 L HN 0.835 nan 8.230 nan 0.000 0.491 144 G N 2.684 111.241 108.800 -0.406 0.000 2.205 144 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.261 144 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.261 144 G C -0.340 174.162 174.900 -0.664 0.000 0.980 144 G CA -0.056 44.446 45.100 -0.997 0.000 0.632 144 G HN 0.567 nan 8.290 nan 0.000 0.533 145 W N 2.501 123.448 121.300 -0.589 0.000 2.261 145 W HA 0.572 5.232 4.660 -0.001 0.000 0.323 145 W C -1.437 175.024 176.519 -0.097 0.000 1.243 145 W CA -2.294 54.844 57.345 -0.345 0.000 1.210 145 W CB 0.285 29.448 29.460 -0.495 0.000 1.149 145 W HN 0.020 nan 8.180 nan 0.000 0.562 146 P HA 0.221 nan 4.420 nan 0.000 0.275 146 P C -0.450 176.947 177.300 0.161 0.000 1.228 146 P CA -0.230 62.943 63.100 0.122 0.000 0.786 146 P CB 0.976 32.713 31.700 0.062 0.000 0.927 147 I N 0.720 121.294 120.570 0.006 0.000 2.556 147 I HA 0.272 4.442 4.170 -0.001 0.000 0.284 147 I C 1.584 177.497 176.117 -0.340 0.000 1.114 147 I CA 0.380 61.550 61.300 -0.216 0.000 1.418 147 I CB -0.754 37.136 38.000 -0.182 0.000 1.394 147 I HN 0.664 nan 8.210 nan 0.000 0.552 148 G N 3.706 112.072 108.800 -0.723 0.000 2.323 148 G HA2 0.066 4.026 3.960 -0.001 0.000 0.292 148 G HA3 0.066 4.026 3.960 -0.001 0.000 0.292 148 G C 0.207 174.922 174.900 -0.307 0.000 1.040 148 G CA 0.171 44.917 45.100 -0.589 0.000 0.942 148 G HN 1.355 nan 8.290 nan 0.000 0.506 149 G N -1.838 106.818 108.800 -0.240 0.000 2.550 149 G HA2 0.762 4.722 3.960 -0.001 0.000 0.293 149 G HA3 0.762 4.722 3.960 -0.001 0.000 0.293 149 G C -1.159 173.667 174.900 -0.124 0.000 1.402 149 G CA -0.879 44.179 45.100 -0.069 0.000 0.784 149 G HN 0.567 nan 8.290 nan 0.000 0.482 150 F N 0.365 120.413 119.950 0.164 0.000 2.593 150 F HA 0.722 5.249 4.527 -0.001 0.000 0.320 150 F C -1.737 173.933 175.800 -0.216 0.000 1.060 150 F CA -1.617 56.319 58.000 -0.108 0.000 0.940 150 F CB 2.249 41.282 39.000 0.056 0.000 1.268 150 F HN 0.337 nan 8.300 nan 0.000 0.475 151 P HA 0.293 nan 4.420 nan 0.000 0.293 151 P C -0.206 177.177 177.300 0.137 0.000 1.304 151 P CA -0.379 62.642 63.100 -0.131 0.000 0.767 151 P CB 0.375 31.872 31.700 -0.339 0.000 1.247 152 G N 0.339 109.274 108.800 0.225 0.000 2.647 152 G HA2 0.230 4.190 3.960 -0.001 0.000 0.234 152 G HA3 0.230 4.190 3.960 -0.001 0.000 0.234 152 G C -2.333 172.771 174.900 0.340 0.000 1.252 152 G CA -0.461 44.778 45.100 0.231 0.000 0.846 152 G HN 0.369 nan 8.290 nan 0.000 0.589 153 P HA 0.120 nan 4.420 nan 0.000 0.272 153 P C 0.150 177.568 177.300 0.197 0.000 1.230 153 P CA -0.371 62.754 63.100 0.042 0.000 0.788 153 P CB 0.514 32.152 31.700 -0.104 0.000 0.949 154 Q N 0.013 119.912 119.800 0.166 0.000 2.394 154 Q HA 0.246 4.585 4.340 -0.001 0.000 0.303 154 Q C 1.138 177.201 176.000 0.105 0.000 1.117 154 Q CA 1.730 57.726 55.803 0.321 0.000 0.966 154 Q CB -0.143 28.718 28.738 0.205 0.000 1.275 154 Q HN 0.837 nan 8.270 nan 0.000 0.429 155 G N 1.302 110.149 108.800 0.078 0.000 4.020 155 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.195 155 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.195 155 G C -1.724 173.097 174.900 -0.133 0.000 1.819 155 G CA 0.015 45.087 45.100 -0.046 0.000 1.109 155 G HN 0.637 nan 8.290 nan 0.000 0.385 156 P HA 0.214 nan 4.420 nan 0.000 0.245 156 P C 0.730 177.832 177.300 -0.330 0.000 1.212 156 P CA 0.649 63.523 63.100 -0.377 0.000 0.774 156 P CB -0.175 31.235 31.700 -0.482 0.000 0.999 157 Y N -1.395 118.914 120.300 0.015 0.000 2.301 157 Y HA 0.023 4.573 4.550 -0.001 0.000 0.295 157 Y C 1.393 177.240 175.900 -0.089 0.000 1.119 157 Y CA -0.503 57.568 58.100 -0.049 0.000 1.162 157 Y CB -0.850 37.605 38.460 -0.008 0.000 1.046 157 Y HN -0.199 nan 8.280 nan 0.000 0.538 158 Y N 1.277 121.584 120.300 0.013 0.000 2.804 158 Y HA -0.054 4.496 4.550 -0.001 0.000 0.338 158 Y C 0.728 176.582 175.900 -0.076 0.000 1.252 158 Y CA -0.575 57.490 58.100 -0.058 0.000 1.576 158 Y CB -0.221 38.226 38.460 -0.021 0.000 1.223 158 Y HN 0.411 nan 8.280 nan 0.000 0.536 159 C N 3.732 122.682 119.300 -0.584 0.000 4.331 159 C HA -0.215 4.245 4.460 -0.001 0.000 0.293 159 C C 1.316 176.198 174.990 -0.180 0.000 1.436 159 C CA 0.484 59.246 59.018 -0.427 0.000 1.993 159 C CB -2.427 25.019 27.740 -0.489 0.000 1.266 159 C HN 1.251 nan 8.230 nan 0.000 0.795 160 G N -0.380 108.331 108.800 -0.148 0.000 2.580 160 G HA2 0.703 4.663 3.960 -0.001 0.000 0.278 160 G HA3 0.703 4.663 3.960 -0.001 0.000 0.278 160 G C -0.506 174.362 174.900 -0.053 0.000 1.212 160 G CA -0.040 45.011 45.100 -0.082 0.000 0.939 160 G HN 1.167 nan 8.290 nan 0.000 0.513 161 I N -3.426 117.122 120.570 -0.037 0.000 2.894 161 I HA 0.899 5.068 4.170 -0.001 0.000 0.302 161 I C 0.093 176.195 176.117 -0.025 0.000 1.188 161 I CA -0.748 60.545 61.300 -0.011 0.000 1.014 161 I CB 2.252 40.256 38.000 0.007 0.000 1.242 161 I HN 1.401 nan 8.210 nan 0.000 0.430 162 G N 2.197 110.989 108.800 -0.014 0.000 2.484 162 G HA2 0.303 4.263 3.960 -0.001 0.000 0.685 162 G HA3 0.303 4.263 3.960 -0.001 0.000 0.685 162 G C 0.117 175.001 174.900 -0.026 0.000 1.294 162 G CA -0.203 44.889 45.100 -0.013 0.000 0.879 162 G HN 1.432 nan 8.290 nan 0.000 0.646 163 A N -0.253 122.574 122.820 0.012 0.000 2.019 163 A HA 0.120 4.439 4.320 -0.001 0.000 0.219 163 A C 1.945 179.569 177.584 0.067 0.000 1.164 163 A CA 2.435 54.501 52.037 0.048 0.000 0.644 163 A CB -0.389 18.659 19.000 0.080 0.000 0.805 163 A HN 1.188 nan 8.150 nan 0.000 0.449 164 E N 0.017 120.244 120.200 0.044 0.000 2.478 164 E HA 0.047 4.396 4.350 -0.001 0.000 0.194 164 E C 1.288 177.893 176.600 0.009 0.000 1.045 164 E CA 0.873 57.342 56.400 0.115 0.000 0.868 164 E CB 0.026 29.795 29.700 0.114 0.000 0.885 164 E HN 0.680 nan 8.360 nan 0.000 0.505 165 K N -0.312 119.970 120.400 -0.198 0.000 2.435 165 K HA 0.240 4.560 4.320 -0.001 0.000 0.199 165 K C 0.340 176.647 176.600 -0.487 0.000 1.153 165 K CA 0.147 56.328 56.287 -0.177 0.000 0.974 165 K CB 0.974 33.409 32.500 -0.108 0.000 0.997 165 K HN -0.057 nan 8.250 nan 0.000 0.547 166 S N 1.367 116.666 115.700 -0.669 0.000 2.539 166 S HA 0.420 4.890 4.470 -0.001 0.000 0.235 166 S C -1.363 173.116 174.600 -0.203 0.000 1.326 166 S CA -0.797 57.200 58.200 -0.338 0.000 1.183 166 S CB -0.021 63.161 63.200 -0.029 0.000 1.073 166 S HN 0.074 nan 8.310 nan 0.000 0.480 167 F N 2.499 122.646 119.950 0.329 0.000 2.371 167 F HA 0.575 5.102 4.527 -0.000 0.000 0.363 167 F C 1.430 177.436 175.800 0.343 0.000 1.122 167 F CA -0.574 57.595 58.000 0.281 0.000 1.129 167 F CB 1.000 40.111 39.000 0.186 0.000 1.173 167 F HN 0.730 nan 8.300 nan 0.000 0.489 168 G N 2.531 111.509 108.800 0.296 0.000 2.165 168 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.226 168 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.226 168 G C 1.288 176.042 174.900 -0.243 0.000 1.035 168 G CA 0.191 45.321 45.100 0.050 0.000 0.744 168 G HN 0.696 nan 8.290 nan 0.000 0.501 169 R N -0.153 120.247 120.500 -0.168 0.000 2.096 169 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 169 R C 2.124 178.272 176.300 -0.254 0.000 1.127 169 R CA 1.962 57.858 56.100 -0.341 0.000 0.968 169 R CB -0.292 29.979 30.300 -0.049 0.000 0.861 169 R HN 0.398 nan 8.270 nan 0.000 0.440 170 D N 0.504 120.828 120.400 -0.127 0.000 2.204 170 D HA -0.247 4.392 4.640 -0.001 0.000 0.189 170 D C 1.762 177.996 176.300 -0.111 0.000 1.006 170 D CA 2.004 55.952 54.000 -0.087 0.000 0.855 170 D CB -0.226 40.544 40.800 -0.050 0.000 0.946 170 D HN 0.294 nan 8.370 nan 0.000 0.448 171 I N -0.294 120.184 120.570 -0.153 0.000 2.142 171 I HA -0.247 3.923 4.170 -0.001 0.000 0.240 171 I C 2.451 178.480 176.117 -0.147 0.000 1.078 171 I CA 0.591 61.808 61.300 -0.137 0.000 1.343 171 I CB -0.254 37.657 38.000 -0.149 0.000 1.046 171 I HN -0.056 nan 8.210 nan 0.000 0.405 172 V N 0.740 120.475 119.914 -0.299 0.000 2.233 172 V HA -0.336 3.784 4.120 -0.001 0.000 0.247 172 V C 2.174 178.242 176.094 -0.044 0.000 1.050 172 V CA 2.226 64.379 62.300 -0.246 0.000 1.010 172 V CB -0.666 30.772 31.823 -0.641 0.000 0.637 172 V HN 0.395 nan 8.190 nan 0.000 0.444 173 D N 0.109 120.472 120.400 -0.062 0.000 2.133 173 D HA -0.175 4.465 4.640 -0.001 0.000 0.195 173 D C 2.189 178.516 176.300 0.046 0.000 0.997 173 D CA 1.759 55.786 54.000 0.045 0.000 0.840 173 D CB -0.415 40.388 40.800 0.004 0.000 0.947 173 D HN 0.435 nan 8.370 nan 0.000 0.452 174 A N 0.203 123.023 122.820 -0.001 0.000 1.908 174 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 174 A C 2.130 179.716 177.584 0.002 0.000 1.181 174 A CA 1.859 53.889 52.037 -0.013 0.000 0.627 174 A CB -0.904 18.085 19.000 -0.018 0.000 0.818 174 A HN 0.442 nan 8.150 nan 0.000 0.445 175 H N -2.423 116.602 119.070 -0.075 0.000 2.357 175 H HA -0.159 4.397 4.556 -0.001 0.000 0.301 175 H C 1.930 177.216 175.328 -0.071 0.000 1.082 175 H CA 1.757 57.732 56.048 -0.121 0.000 1.342 175 H CB -0.352 29.295 29.762 -0.192 0.000 1.389 175 H HN 0.679 nan 8.280 nan 0.000 0.511 176 Y N 1.750 121.962 120.300 -0.146 0.000 2.030 176 Y HA -0.306 4.243 4.550 -0.001 0.000 0.274 176 Y C 2.794 178.583 175.900 -0.184 0.000 1.153 176 Y CA 1.703 59.706 58.100 -0.161 0.000 1.115 176 Y CB 0.075 38.508 38.460 -0.045 0.000 0.969 176 Y HN 0.174 nan 8.280 nan 0.000 0.488 177 K N 0.054 120.455 120.400 0.003 0.000 2.032 177 K HA -0.256 4.063 4.320 -0.001 0.000 0.209 177 K C 2.277 178.821 176.600 -0.093 0.000 1.048 177 K CA 1.126 57.356 56.287 -0.095 0.000 0.927 177 K CB -0.496 31.939 32.500 -0.107 0.000 0.712 177 K HN 0.419 nan 8.250 nan 0.000 0.441 178 A N 1.499 124.219 122.820 -0.167 0.000 1.884 178 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 178 A C 2.562 180.028 177.584 -0.197 0.000 1.197 178 A CA 2.044 53.929 52.037 -0.255 0.000 0.637 178 A CB -1.276 17.520 19.000 -0.341 0.000 0.827 178 A HN 0.474 nan 8.150 nan 0.000 0.450 179 C N -1.011 118.110 119.300 -0.298 0.000 2.413 179 C HA -0.096 4.364 4.460 -0.001 0.000 0.276 179 C C 2.664 177.600 174.990 -0.091 0.000 1.236 179 C CA 1.074 59.928 59.018 -0.274 0.000 1.735 179 C CB -1.659 25.799 27.740 -0.471 0.000 2.031 179 C HN 0.640 nan 8.230 nan 0.000 0.474 180 L N -0.527 120.677 121.223 -0.032 0.000 2.013 180 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 180 L C 2.511 179.397 176.870 0.026 0.000 1.073 180 L CA 2.229 57.073 54.840 0.006 0.000 0.753 180 L CB -0.818 41.233 42.059 -0.014 0.000 0.890 180 L HN 0.486 nan 8.230 nan 0.000 0.432 181 Y N 0.401 120.644 120.300 -0.095 0.000 2.145 181 Y HA -0.296 4.253 4.550 -0.001 0.000 0.286 181 Y C 2.474 178.343 175.900 -0.050 0.000 1.145 181 Y CA 1.469 59.521 58.100 -0.080 0.000 1.148 181 Y CB -0.198 38.197 38.460 -0.109 0.000 0.981 181 Y HN 0.121 nan 8.280 nan 0.000 0.507 182 A N 0.052 123.009 122.820 0.228 0.000 1.978 182 A HA 0.022 4.341 4.320 -0.001 0.000 0.220 182 A C 2.032 179.712 177.584 0.160 0.000 1.170 182 A CA 1.796 53.941 52.037 0.179 0.000 0.636 182 A CB -1.478 17.573 19.000 0.086 0.000 0.810 182 A HN 1.168 nan 8.150 nan 0.000 0.448 183 G N -2.212 106.645 108.800 0.095 0.000 2.148 183 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.203 183 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.203 183 G C -0.024 174.990 174.900 0.190 0.000 0.993 183 G CA -0.051 45.120 45.100 0.117 0.000 0.661 183 G HN 0.331 nan 8.290 nan 0.000 0.518 184 I N 1.275 121.907 120.570 0.104 0.000 2.556 184 I HA 0.120 4.289 4.170 -0.001 0.000 0.284 184 I C 0.756 176.888 176.117 0.026 0.000 1.114 184 I CA -0.505 60.813 61.300 0.029 0.000 1.418 184 I CB 0.848 38.757 38.000 -0.152 0.000 1.394 184 I HN 0.152 nan 8.210 nan 0.000 0.552 185 N N 6.756 125.477 118.700 0.035 0.000 2.671 185 N HA 0.126 4.866 4.740 -0.001 0.000 0.274 185 N C -0.504 175.013 175.510 0.011 0.000 1.188 185 N CA 0.050 53.105 53.050 0.009 0.000 1.065 185 N CB -0.172 38.302 38.487 -0.023 0.000 1.415 185 N HN 0.545 nan 8.380 nan 0.000 0.511 186 I N 1.813 122.401 120.570 0.030 0.000 2.365 186 I HA 0.154 4.324 4.170 -0.001 0.000 0.291 186 I C 1.146 177.314 176.117 0.084 0.000 1.004 186 I CA -0.061 61.268 61.300 0.048 0.000 1.311 186 I CB 0.942 38.947 38.000 0.010 0.000 1.401 186 I HN 0.520 nan 8.210 nan 0.000 0.491 187 S N 4.883 120.614 115.700 0.051 0.000 2.502 187 S HA 0.539 5.008 4.470 -0.001 0.000 0.215 187 S C 0.484 175.123 174.600 0.066 0.000 1.009 187 S CA 0.262 58.495 58.200 0.055 0.000 0.908 187 S CB 0.253 63.461 63.200 0.013 0.000 0.801 187 S HN 1.002 nan 8.310 nan 0.000 0.505 188 G N 0.721 109.497 108.800 -0.041 0.000 2.328 188 G HA2 0.430 4.390 3.960 -0.001 0.000 0.299 188 G HA3 0.430 4.390 3.960 -0.001 0.000 0.299 188 G C -1.484 173.292 174.900 -0.207 0.000 1.435 188 G CA -0.497 44.541 45.100 -0.103 0.000 0.865 188 G HN 0.890 nan 8.290 nan 0.000 0.601 189 I N -1.834 118.637 120.570 -0.166 0.000 3.174 189 I HA 0.983 5.153 4.170 -0.001 0.000 0.313 189 I C -0.969 175.184 176.117 0.061 0.000 1.155 189 I CA -1.449 59.828 61.300 -0.037 0.000 0.977 189 I CB 2.849 40.794 38.000 -0.091 0.000 1.248 189 I HN 0.974 nan 8.210 nan 0.000 0.453 190 N N 0.432 119.207 118.700 0.126 0.000 2.815 190 N HA 0.469 5.209 4.740 -0.001 0.000 0.253 190 N C -0.803 174.703 175.510 -0.006 0.000 1.202 190 N CA -0.841 52.233 53.050 0.039 0.000 0.925 190 N CB 1.241 39.662 38.487 -0.110 0.000 1.622 190 N HN 1.007 nan 8.380 nan 0.000 0.497 191 G N 0.410 109.044 108.800 -0.277 0.000 2.340 191 G HA2 0.253 4.213 3.960 -0.001 0.000 0.245 191 G HA3 0.253 4.213 3.960 -0.001 0.000 0.245 191 G C -0.297 174.234 174.900 -0.615 0.000 1.294 191 G CA -0.049 44.514 45.100 -0.895 0.000 0.896 191 G HN 0.558 nan 8.290 nan 0.000 0.522 192 E N 0.832 120.691 120.200 -0.568 0.000 2.302 192 E HA 0.211 4.561 4.350 -0.001 0.000 0.255 192 E C 1.737 178.319 176.600 -0.030 0.000 1.099 192 E CA -0.812 55.471 56.400 -0.196 0.000 0.929 192 E CB 1.562 31.160 29.700 -0.170 0.000 1.203 192 E HN 0.112 nan 8.360 nan 0.000 0.459 193 V N 0.646 120.648 119.914 0.148 0.000 2.343 193 V HA -0.153 3.967 4.120 -0.001 0.000 0.247 193 V C 1.581 177.803 176.094 0.214 0.000 1.051 193 V CA 1.373 63.801 62.300 0.213 0.000 1.036 193 V CB -0.262 31.659 31.823 0.163 0.000 0.654 193 V HN 0.547 nan 8.190 nan 0.000 0.451 194 M N 3.129 122.802 119.600 0.121 0.000 2.146 194 M HA 0.290 4.770 4.480 -0.001 0.000 0.357 194 M C -2.469 173.804 176.300 -0.044 0.000 1.261 194 M CA -1.869 53.516 55.300 0.141 0.000 1.106 194 M CB 1.431 34.107 32.600 0.127 0.000 1.612 194 M HN -0.011 nan 8.290 nan 0.000 0.470 195 P HA 0.068 nan 4.420 nan 0.000 0.262 195 P C 0.466 177.829 177.300 0.104 0.000 1.199 195 P CA 1.115 64.014 63.100 -0.335 0.000 0.763 195 P CB 0.377 31.547 31.700 -0.882 0.000 0.790 196 G N 1.787 110.652 108.800 0.108 0.000 2.176 196 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.232 196 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.232 196 G C -0.025 174.852 174.900 -0.039 0.000 0.986 196 G CA -0.138 45.034 45.100 0.120 0.000 0.643 196 G HN 0.683 nan 8.290 nan 0.000 0.522 197 Q N -0.690 118.960 119.800 -0.250 0.000 2.274 197 Q HA 0.653 4.992 4.340 -0.001 0.000 0.260 197 Q C -0.854 174.787 176.000 -0.599 0.000 0.974 197 Q CA -1.000 54.610 55.803 -0.322 0.000 0.876 197 Q CB 1.209 29.804 28.738 -0.239 0.000 1.297 197 Q HN 0.324 nan 8.270 nan 0.000 0.446 198 W N 1.009 121.946 121.300 -0.605 0.000 3.040 198 W HA 0.494 5.154 4.660 -0.001 0.000 0.344 198 W C -0.830 175.340 176.519 -0.582 0.000 1.201 198 W CA -0.529 56.463 57.345 -0.589 0.000 1.119 198 W CB 1.748 30.857 29.460 -0.585 0.000 1.478 198 W HN 0.589 nan 8.180 nan 0.000 0.586 199 E N 1.045 121.288 120.200 0.071 0.000 2.356 199 E HA 0.595 4.945 4.350 -0.001 0.000 0.275 199 E C -1.739 175.025 176.600 0.273 0.000 0.904 199 E CA -0.782 55.663 56.400 0.075 0.000 0.757 199 E CB 2.034 31.721 29.700 -0.022 0.000 1.232 199 E HN 0.276 nan 8.360 nan 0.000 0.442 200 F N 0.314 120.358 119.950 0.156 0.000 2.599 200 F HA 0.614 5.141 4.527 -0.001 0.000 0.311 200 F C -1.479 174.321 175.800 0.001 0.000 1.076 200 F CA -0.890 57.138 58.000 0.046 0.000 0.937 200 F CB 1.406 40.456 39.000 0.082 0.000 1.282 200 F HN 0.211 nan 8.300 nan 0.000 0.460 201 Q N 1.873 121.740 119.800 0.112 0.000 2.331 201 Q HA 0.601 4.941 4.340 -0.001 0.000 0.267 201 Q C -1.143 174.930 176.000 0.122 0.000 1.006 201 Q CA -0.934 54.879 55.803 0.017 0.000 0.818 201 Q CB 2.448 31.179 28.738 -0.013 0.000 1.276 201 Q HN 0.673 nan 8.270 nan 0.000 0.450 202 V N 3.080 123.052 119.914 0.095 0.000 2.356 202 V HA 0.369 4.489 4.120 -0.001 0.000 0.258 202 V C 0.880 176.969 176.094 -0.008 0.000 1.065 202 V CA -0.203 62.140 62.300 0.073 0.000 0.935 202 V CB 0.226 32.095 31.823 0.077 0.000 1.061 202 V HN 0.885 nan 8.190 nan 0.000 0.484 203 G N 7.198 115.985 108.800 -0.021 0.000 2.750 203 G HA2 0.168 4.128 3.960 -0.001 0.000 0.250 203 G HA3 0.168 4.128 3.960 -0.001 0.000 0.250 203 G C -2.229 172.586 174.900 -0.142 0.000 1.230 203 G CA -0.819 44.238 45.100 -0.073 0.000 0.883 203 G HN 0.585 nan 8.290 nan 0.000 0.573 204 P HA 0.072 nan 4.420 nan 0.000 0.257 204 P C -0.505 176.518 177.300 -0.462 0.000 1.189 204 P CA 0.501 63.373 63.100 -0.380 0.000 0.780 204 P CB 0.613 31.939 31.700 -0.624 0.000 0.772 205 S N 1.992 117.527 115.700 -0.275 0.000 2.542 205 S HA 0.426 4.896 4.470 -0.001 0.000 0.293 205 S C -0.352 174.191 174.600 -0.096 0.000 1.089 205 S CA -0.797 57.281 58.200 -0.203 0.000 0.961 205 S CB 1.910 65.062 63.200 -0.080 0.000 1.062 205 S HN 0.401 nan 8.310 nan 0.000 0.483 206 V N 2.583 122.446 119.914 -0.085 0.000 2.383 206 V HA 0.792 4.912 4.120 -0.001 0.000 0.275 206 V C 0.799 176.864 176.094 -0.048 0.000 1.036 206 V CA 0.876 63.202 62.300 0.043 0.000 0.889 206 V CB -0.101 31.786 31.823 0.106 0.000 0.985 206 V HN 1.286 nan 8.190 nan 0.000 0.459 207 G N 5.597 114.325 108.800 -0.121 0.000 2.651 207 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.315 207 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.315 207 G C 0.621 174.948 174.900 -0.955 0.000 1.258 207 G CA 0.968 45.475 45.100 -0.989 0.000 1.002 207 G HN 1.393 nan 8.290 nan 0.000 0.551 208 I N 2.098 122.264 120.570 -0.675 0.000 2.264 208 I HA -0.133 4.037 4.170 -0.001 0.000 0.248 208 I C 3.139 179.258 176.117 0.003 0.000 1.111 208 I CA 2.851 64.058 61.300 -0.155 0.000 1.382 208 I CB -0.499 37.550 38.000 0.082 0.000 1.060 208 I HN 0.896 nan 8.210 nan 0.000 0.418 209 S N -1.453 114.234 115.700 -0.022 0.000 2.442 209 S HA -0.193 4.277 4.470 -0.001 0.000 0.236 209 S C 2.162 176.790 174.600 0.048 0.000 1.007 209 S CA 1.376 59.611 58.200 0.058 0.000 0.965 209 S CB -0.923 62.298 63.200 0.034 0.000 0.773 209 S HN 0.530 nan 8.310 nan 0.000 0.504 210 S N 1.915 117.596 115.700 -0.032 0.000 2.344 210 S HA 0.013 4.483 4.470 -0.001 0.000 0.217 210 S C 2.177 176.725 174.600 -0.086 0.000 1.033 210 S CA 1.547 59.710 58.200 -0.061 0.000 1.017 210 S CB -1.459 61.675 63.200 -0.111 0.000 0.941 210 S HN 0.744 nan 8.310 nan 0.000 0.430 211 G N 1.213 109.959 108.800 -0.091 0.000 2.513 211 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.219 211 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.219 211 G C 1.148 175.981 174.900 -0.110 0.000 1.160 211 G CA 1.521 46.484 45.100 -0.229 0.000 0.767 211 G HN 0.541 nan 8.290 nan 0.000 0.571 212 D N 0.033 120.579 120.400 0.244 0.000 2.104 212 D HA -0.072 4.568 4.640 -0.001 0.000 0.194 212 D C 2.651 179.068 176.300 0.196 0.000 0.994 212 D CA 1.081 55.283 54.000 0.337 0.000 0.830 212 D CB -0.318 40.705 40.800 0.371 0.000 0.959 212 D HN 0.417 nan 8.370 nan 0.000 0.452 213 Q N -0.129 119.739 119.800 0.113 0.000 2.046 213 Q HA -0.073 4.267 4.340 -0.001 0.000 0.200 213 Q C 2.325 178.282 176.000 -0.071 0.000 0.975 213 Q CA 0.720 56.519 55.803 -0.007 0.000 0.836 213 Q CB 0.043 28.799 28.738 0.030 0.000 0.896 213 Q HN 0.099 nan 8.270 nan 0.000 0.428 214 V N -0.479 119.376 119.914 -0.099 0.000 2.392 214 V HA -0.277 3.842 4.120 -0.001 0.000 0.249 214 V C 1.566 177.526 176.094 -0.223 0.000 1.059 214 V CA 1.810 64.007 62.300 -0.172 0.000 1.051 214 V CB -0.571 31.051 31.823 -0.334 0.000 0.658 214 V HN 0.498 nan 8.190 nan 0.000 0.455 215 W N -0.476 120.718 121.300 -0.176 0.000 2.355 215 W HA -0.147 4.513 4.660 -0.001 0.000 0.309 215 W C 2.406 178.883 176.519 -0.071 0.000 1.206 215 W CA 1.323 58.580 57.345 -0.146 0.000 1.284 215 W CB -0.615 28.758 29.460 -0.146 0.000 1.145 215 W HN -0.005 nan 8.180 nan 0.000 0.502 216 V N 0.530 120.516 119.914 0.119 0.000 2.594 216 V HA -0.276 3.843 4.120 -0.001 0.000 0.253 216 V C 2.201 178.287 176.094 -0.014 0.000 1.069 216 V CA 1.740 64.023 62.300 -0.028 0.000 1.082 216 V CB -1.502 30.083 31.823 -0.397 0.000 0.680 216 V HN 0.262 nan 8.190 nan 0.000 0.469 217 A N 0.066 122.859 122.820 -0.045 0.000 1.930 217 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 217 A C 2.410 180.057 177.584 0.104 0.000 1.175 217 A CA 1.508 53.522 52.037 -0.039 0.000 0.627 217 A CB -0.400 18.576 19.000 -0.039 0.000 0.815 217 A HN 0.484 nan 8.150 nan 0.000 0.443 218 R N -2.291 118.279 120.500 0.117 0.000 2.090 218 R HA -0.086 4.254 4.340 -0.001 0.000 0.228 218 R C 2.112 178.505 176.300 0.155 0.000 1.110 218 R CA 1.443 57.609 56.100 0.111 0.000 0.973 218 R CB -0.456 29.807 30.300 -0.062 0.000 0.869 218 R HN 0.698 nan 8.270 nan 0.000 0.440 219 Y N 1.603 121.954 120.300 0.085 0.000 2.097 219 Y HA -0.213 4.337 4.550 -0.001 0.000 0.282 219 Y C 1.945 177.903 175.900 0.095 0.000 1.152 219 Y CA 1.594 59.739 58.100 0.074 0.000 1.136 219 Y CB -0.186 38.312 38.460 0.064 0.000 0.975 219 Y HN -0.074 nan 8.280 nan 0.000 0.498 220 I N -0.411 120.298 120.570 0.232 0.000 2.264 220 I HA -0.296 3.874 4.170 -0.001 0.000 0.248 220 I C 2.300 178.530 176.117 0.188 0.000 1.111 220 I CA 1.266 62.722 61.300 0.261 0.000 1.382 220 I CB -0.506 37.584 38.000 0.151 0.000 1.060 220 I HN 0.339 nan 8.210 nan 0.000 0.418 221 L N 1.021 122.270 121.223 0.044 0.000 2.005 221 L HA -0.218 4.122 4.340 -0.001 0.000 0.207 221 L C 2.481 179.236 176.870 -0.192 0.000 1.072 221 L CA 1.978 56.668 54.840 -0.250 0.000 0.744 221 L CB -0.586 41.142 42.059 -0.551 0.000 0.895 221 L HN 0.180 nan 8.230 nan 0.000 0.433 222 E N -1.173 118.930 120.200 -0.162 0.000 2.106 222 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 222 E C 2.216 178.667 176.600 -0.249 0.000 0.984 222 E CA 0.529 56.817 56.400 -0.187 0.000 0.806 222 E CB 0.021 29.643 29.700 -0.130 0.000 0.750 222 E HN 0.303 nan 8.360 nan 0.000 0.458 223 R N 0.244 120.533 120.500 -0.352 0.000 2.120 223 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 223 R C 2.274 178.394 176.300 -0.300 0.000 1.123 223 R CA 0.898 56.717 56.100 -0.469 0.000 0.975 223 R CB -0.376 29.442 30.300 -0.803 0.000 0.866 223 R HN 0.384 nan 8.270 nan 0.000 0.446 224 I N 0.379 120.889 120.570 -0.100 0.000 2.233 224 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 224 I C 2.563 178.631 176.117 -0.081 0.000 1.093 224 I CA 1.649 62.943 61.300 -0.009 0.000 1.380 224 I CB -0.634 37.409 38.000 0.071 0.000 1.067 224 I HN 0.245 nan 8.210 nan 0.000 0.413 225 T N -1.368 113.115 114.554 -0.118 0.000 2.665 225 T HA -0.314 4.036 4.350 -0.001 0.000 0.268 225 T C 1.739 176.369 174.700 -0.117 0.000 1.035 225 T CA 1.764 63.793 62.100 -0.118 0.000 1.151 225 T CB -0.661 68.124 68.868 -0.138 0.000 0.862 225 T HN 0.405 nan 8.240 nan 0.000 0.438 226 E N 0.789 120.900 120.200 -0.147 0.000 2.136 226 E HA -0.190 4.160 4.350 -0.001 0.000 0.202 226 E C 2.195 178.722 176.600 -0.122 0.000 1.019 226 E CA 1.872 58.184 56.400 -0.147 0.000 0.819 226 E CB -0.353 29.230 29.700 -0.194 0.000 0.739 226 E HN 0.711 nan 8.360 nan 0.000 0.458 227 I N 0.300 120.799 120.570 -0.119 0.000 2.315 227 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 227 I C 2.416 178.496 176.117 -0.061 0.000 1.117 227 I CA 0.944 62.194 61.300 -0.085 0.000 1.404 227 I CB -0.312 37.652 38.000 -0.060 0.000 1.071 227 I HN 0.125 nan 8.210 nan 0.000 0.419 228 A N 0.489 123.272 122.820 -0.061 0.000 2.208 228 A HA 0.245 4.565 4.320 -0.001 0.000 0.209 228 A C 1.737 179.291 177.584 -0.050 0.000 1.161 228 A CA 0.776 52.784 52.037 -0.049 0.000 0.782 228 A CB -0.646 18.325 19.000 -0.049 0.000 0.816 228 A HN 0.559 nan 8.150 nan 0.000 0.477 229 G N -1.028 107.735 108.800 -0.062 0.000 2.298 229 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.287 229 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.287 229 G C -0.189 174.675 174.900 -0.061 0.000 1.075 229 G CA 0.351 45.416 45.100 -0.060 0.000 0.960 229 G HN 0.947 nan 8.290 nan 0.000 0.502 230 V N -0.762 119.109 119.914 -0.073 0.000 3.007 230 V HA 0.708 4.828 4.120 -0.001 0.000 0.311 230 V C 0.289 176.325 176.094 -0.096 0.000 1.120 230 V CA -0.871 61.383 62.300 -0.077 0.000 0.980 230 V CB 2.432 34.215 31.823 -0.067 0.000 1.033 230 V HN 0.382 nan 8.190 nan 0.000 0.429 231 V N 3.519 123.370 119.914 -0.106 0.000 2.547 231 V HA 0.577 4.696 4.120 -0.001 0.000 0.299 231 V C -0.298 175.703 176.094 -0.155 0.000 1.040 231 V CA -0.625 61.600 62.300 -0.125 0.000 0.913 231 V CB 1.886 33.640 31.823 -0.115 0.000 0.992 231 V HN 0.671 nan 8.190 nan 0.000 0.449 232 V N 1.679 121.472 119.914 -0.202 0.000 2.532 232 V HA 0.810 4.929 4.120 -0.001 0.000 0.295 232 V C 0.108 175.985 176.094 -0.362 0.000 1.041 232 V CA -0.448 61.670 62.300 -0.304 0.000 0.926 232 V CB 1.350 32.888 31.823 -0.475 0.000 0.992 232 V HN 0.976 nan 8.190 nan 0.000 0.457 233 T N -0.159 114.163 114.554 -0.387 0.000 2.876 233 T HA 0.662 5.012 4.350 -0.001 0.000 0.289 233 T C -0.295 174.129 174.700 -0.459 0.000 1.014 233 T CA -0.333 61.556 62.100 -0.352 0.000 0.986 233 T CB 1.571 70.332 68.868 -0.178 0.000 1.021 233 T HN 0.357 nan 8.240 nan 0.000 0.458 234 F N 0.218 120.159 119.950 -0.015 0.000 2.660 234 F HA 0.223 4.750 4.527 -0.001 0.000 0.302 234 F C 1.372 177.154 175.800 -0.029 0.000 1.103 234 F CA -0.785 57.203 58.000 -0.021 0.000 1.340 234 F CB 0.329 39.303 39.000 -0.044 0.000 1.048 234 F HN 0.603 nan 8.300 nan 0.000 0.551 235 D N 3.447 123.881 120.400 0.056 0.000 2.417 235 D HA -0.012 4.628 4.640 -0.001 0.000 0.250 235 D C -1.459 174.851 176.300 0.018 0.000 1.166 235 D CA -1.293 52.726 54.000 0.033 0.000 0.881 235 D CB 1.498 42.295 40.800 -0.006 0.000 1.164 235 D HN 0.045 nan 8.370 nan 0.000 0.467 236 P HA -0.120 nan 4.420 nan 0.000 0.219 236 P C 0.110 177.421 177.300 0.018 0.000 1.146 236 P CA 1.126 64.244 63.100 0.030 0.000 0.808 236 P CB 0.318 32.045 31.700 0.044 0.000 0.779 237 K N -0.481 119.926 120.400 0.011 0.000 2.803 237 K HA 0.295 4.615 4.320 -0.001 0.000 0.229 237 K C -2.413 174.178 176.600 -0.015 0.000 1.084 237 K CA -1.467 54.824 56.287 0.006 0.000 1.063 237 K CB 1.088 33.609 32.500 0.036 0.000 1.254 237 K HN -0.230 nan 8.250 nan 0.000 0.551 238 P HA 0.056 nan 4.420 nan 0.000 0.221 238 P C -0.153 177.065 177.300 -0.138 0.000 1.155 238 P CA 0.360 63.389 63.100 -0.118 0.000 0.812 238 P CB 0.346 31.924 31.700 -0.203 0.000 0.801 239 I N 0.765 121.256 120.570 -0.132 0.000 2.406 239 I HA 0.372 4.542 4.170 -0.001 0.000 0.290 239 I C -2.529 173.668 176.117 0.133 0.000 0.999 239 I CA -3.746 57.519 61.300 -0.060 0.000 1.124 239 I CB 1.074 38.926 38.000 -0.245 0.000 1.289 239 I HN -0.222 nan 8.210 nan 0.000 0.441 240 P HA 0.501 nan 4.420 nan 0.000 0.274 240 P C 0.415 177.891 177.300 0.295 0.000 1.237 240 P CA 0.360 63.583 63.100 0.206 0.000 0.793 240 P CB 0.876 32.687 31.700 0.184 0.000 0.977 241 G N 1.243 110.164 108.800 0.203 0.000 2.464 241 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.216 241 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.216 241 G C -0.716 174.227 174.900 0.071 0.000 1.186 241 G CA -0.104 45.084 45.100 0.146 0.000 1.010 241 G HN 0.555 nan 8.290 nan 0.000 0.585 242 D N 1.195 121.494 120.400 -0.168 0.000 2.896 242 D HA 0.505 5.145 4.640 -0.001 0.000 0.240 242 D C -0.780 175.058 176.300 -0.770 0.000 1.193 242 D CA -0.040 53.778 54.000 -0.302 0.000 0.983 242 D CB -0.481 40.094 40.800 -0.375 0.000 1.074 242 D HN 0.428 nan 8.370 nan 0.000 0.496 243 W N 0.506 121.703 121.300 -0.171 0.000 3.138 243 W HA 0.344 5.004 4.660 -0.001 0.000 0.331 243 W C 0.017 176.279 176.519 -0.428 0.000 1.166 243 W CA -1.239 56.001 57.345 -0.176 0.000 1.212 243 W CB 0.660 30.140 29.460 0.034 0.000 1.399 243 W HN -0.211 nan 8.180 nan 0.000 0.514 244 N N 0.996 119.671 118.700 -0.042 0.000 2.407 244 N HA 0.275 5.015 4.740 -0.001 0.000 0.250 244 N C 0.511 175.997 175.510 -0.040 0.000 1.236 244 N CA 0.652 53.647 53.050 -0.091 0.000 0.879 244 N CB 0.604 39.115 38.487 0.040 0.000 1.088 244 N HN 0.634 nan 8.380 nan 0.000 0.450 245 G N -0.397 108.386 108.800 -0.028 0.000 2.525 245 G HA2 0.623 4.583 3.960 -0.001 0.000 0.287 245 G HA3 0.623 4.583 3.960 -0.001 0.000 0.287 245 G C -1.078 173.819 174.900 -0.005 0.000 1.350 245 G CA -0.338 44.760 45.100 -0.003 0.000 1.039 245 G HN 0.654 nan 8.290 nan 0.000 0.513 246 A N -1.136 121.678 122.820 -0.010 0.000 2.356 246 A HA 0.827 5.147 4.320 -0.001 0.000 0.310 246 A C 0.132 177.697 177.584 -0.032 0.000 1.075 246 A CA 0.071 52.087 52.037 -0.035 0.000 0.746 246 A CB 1.556 20.534 19.000 -0.038 0.000 1.221 246 A HN 1.453 nan 8.150 nan 0.000 0.443 247 G N -0.193 108.547 108.800 -0.100 0.000 2.600 247 G HA2 0.655 4.614 3.960 -0.001 0.000 0.303 247 G HA3 0.655 4.614 3.960 -0.001 0.000 0.303 247 G C -0.193 174.561 174.900 -0.243 0.000 1.253 247 G CA -0.013 45.017 45.100 -0.116 0.000 0.974 247 G HN 1.606 nan 8.290 nan 0.000 0.483 248 A N 0.592 123.302 122.820 -0.183 0.000 3.232 248 A HA 0.477 4.797 4.320 -0.001 0.000 0.312 248 A C 0.206 177.711 177.584 -0.132 0.000 1.185 248 A CA -0.585 51.315 52.037 -0.228 0.000 1.011 248 A CB -0.980 17.868 19.000 -0.253 0.000 1.096 248 A HN 0.771 nan 8.150 nan 0.000 0.543 249 H N 0.764 119.778 119.070 -0.093 0.000 3.195 249 H HA 0.034 4.590 4.556 -0.001 0.000 0.302 249 H C 0.052 175.335 175.328 -0.074 0.000 0.950 249 H CA 0.602 56.618 56.048 -0.052 0.000 1.398 249 H CB 0.383 30.144 29.762 -0.003 0.000 1.377 249 H HN 0.338 nan 8.280 nan 0.000 0.572 250 T N 5.296 119.888 114.554 0.063 0.000 2.743 250 T HA 0.133 4.482 4.350 -0.001 0.000 0.292 250 T C 0.315 175.050 174.700 0.058 0.000 0.972 250 T CA -0.943 61.178 62.100 0.035 0.000 0.967 250 T CB 0.326 69.191 68.868 -0.005 0.000 0.926 250 T HN 0.565 nan 8.240 nan 0.000 0.459 251 N N 2.717 121.439 118.700 0.036 0.000 2.509 251 N HA 0.413 5.153 4.740 -0.001 0.000 0.287 251 N C -1.174 174.336 175.510 0.000 0.000 1.121 251 N CA -0.424 52.611 53.050 -0.025 0.000 0.977 251 N CB 1.945 40.325 38.487 -0.178 0.000 1.167 251 N HN 0.658 nan 8.380 nan 0.000 0.476 252 Y N 0.096 120.213 120.300 -0.306 0.000 2.513 252 Y HA 0.330 4.880 4.550 -0.001 0.000 0.340 252 Y C -1.176 174.573 175.900 -0.252 0.000 1.055 252 Y CA -0.602 57.262 58.100 -0.393 0.000 1.020 252 Y CB 1.524 39.651 38.460 -0.555 0.000 1.301 252 Y HN 0.645 nan 8.280 nan 0.000 0.453 253 S N 2.739 118.016 115.700 -0.705 0.000 2.537 253 S HA 0.714 5.184 4.470 -0.001 0.000 0.271 253 S C -1.179 172.999 174.600 -0.703 0.000 1.148 253 S CA -0.345 57.511 58.200 -0.573 0.000 0.868 253 S CB 1.556 64.662 63.200 -0.157 0.000 1.115 253 S HN 0.920 nan 8.310 nan 0.000 0.461 254 T N -0.356 113.883 114.554 -0.526 0.000 2.950 254 T HA 0.586 4.936 4.350 -0.001 0.000 0.288 254 T C 0.912 175.419 174.700 -0.321 0.000 1.035 254 T CA -0.467 61.412 62.100 -0.368 0.000 1.028 254 T CB 1.452 70.194 68.868 -0.209 0.000 1.109 254 T HN 0.647 nan 8.240 nan 0.000 0.514 255 E N 1.481 121.514 120.200 -0.278 0.000 2.113 255 E HA -0.247 4.103 4.350 -0.001 0.000 0.210 255 E C 2.210 178.705 176.600 -0.176 0.000 1.040 255 E CA 2.682 58.937 56.400 -0.242 0.000 0.847 255 E CB -0.829 28.785 29.700 -0.143 0.000 0.755 255 E HN 0.793 nan 8.360 nan 0.000 0.459 256 S N -0.804 114.826 115.700 -0.117 0.000 2.423 256 S HA -0.127 4.343 4.470 -0.001 0.000 0.231 256 S C 2.070 176.627 174.600 -0.071 0.000 1.014 256 S CA 1.370 59.525 58.200 -0.075 0.000 0.965 256 S CB -0.270 62.905 63.200 -0.042 0.000 0.785 256 S HN 0.253 nan 8.310 nan 0.000 0.495 257 M N 1.343 120.885 119.600 -0.097 0.000 2.349 257 M HA 0.072 4.552 4.480 -0.001 0.000 0.266 257 M C 2.138 178.398 176.300 -0.066 0.000 1.076 257 M CA 0.882 56.147 55.300 -0.059 0.000 1.126 257 M CB -0.120 32.446 32.600 -0.057 0.000 1.392 257 M HN 0.441 nan 8.290 nan 0.000 0.440 258 R N -0.344 120.078 120.500 -0.130 0.000 2.334 258 R HA 0.247 4.586 4.340 -0.001 0.000 0.212 258 R C 0.731 176.974 176.300 -0.095 0.000 0.897 258 R CA -0.048 55.979 56.100 -0.123 0.000 1.056 258 R CB 0.162 30.333 30.300 -0.216 0.000 1.046 258 R HN 0.113 nan 8.270 nan 0.000 0.513 259 K N 1.550 121.898 120.400 -0.087 0.000 2.179 259 K HA 0.077 4.397 4.320 -0.001 0.000 0.238 259 K C -0.349 176.233 176.600 -0.029 0.000 1.033 259 K CA -0.598 55.655 56.287 -0.057 0.000 0.926 259 K CB 0.753 33.218 32.500 -0.058 0.000 1.151 259 K HN -0.208 nan 8.250 nan 0.000 0.492 260 E N -0.050 120.139 120.200 -0.018 0.000 2.452 260 E HA 0.055 4.404 4.350 -0.001 0.000 0.261 260 E C -0.079 176.524 176.600 0.006 0.000 0.987 260 E CA 1.572 57.970 56.400 -0.004 0.000 0.926 260 E CB 0.287 29.986 29.700 -0.002 0.000 0.934 260 E HN 0.674 nan 8.360 nan 0.000 0.452 261 G N 3.175 111.988 108.800 0.023 0.000 2.366 261 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.299 261 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.299 261 G C 0.823 175.747 174.900 0.040 0.000 1.020 261 G CA 0.509 45.634 45.100 0.040 0.000 1.026 261 G HN 0.733 nan 8.290 nan 0.000 0.512 262 G N -0.842 107.986 108.800 0.047 0.000 2.551 262 G HA2 0.001 3.961 3.960 -0.001 0.000 0.216 262 G HA3 0.001 3.961 3.960 -0.001 0.000 0.216 262 G C 1.286 176.250 174.900 0.107 0.000 1.137 262 G CA 1.120 46.246 45.100 0.044 0.000 0.798 262 G HN 0.560 nan 8.290 nan 0.000 0.536 263 Y N 1.799 122.081 120.300 -0.030 0.000 2.384 263 Y HA -0.052 4.498 4.550 -0.001 0.000 0.289 263 Y C 2.388 178.260 175.900 -0.045 0.000 1.152 263 Y CA 0.885 58.965 58.100 -0.033 0.000 1.258 263 Y CB 0.129 38.578 38.460 -0.018 0.000 0.979 263 Y HN 0.199 nan 8.280 nan 0.000 0.549 264 E N -0.804 119.376 120.200 -0.034 0.000 2.112 264 E HA -0.074 4.275 4.350 -0.001 0.000 0.190 264 E C 2.388 178.929 176.600 -0.099 0.000 0.979 264 E CA 1.246 57.574 56.400 -0.121 0.000 0.814 264 E CB -0.416 29.243 29.700 -0.068 0.000 0.762 264 E HN 0.386 nan 8.360 nan 0.000 0.460 265 V N 1.288 121.177 119.914 -0.041 0.000 2.667 265 V HA -0.152 3.967 4.120 -0.001 0.000 0.252 265 V C 2.376 178.449 176.094 -0.036 0.000 1.065 265 V CA 0.940 63.224 62.300 -0.027 0.000 1.083 265 V CB -0.493 31.329 31.823 -0.001 0.000 0.692 265 V HN 0.135 nan 8.190 nan 0.000 0.468 266 I N 0.101 120.652 120.570 -0.031 0.000 2.113 266 I HA -0.238 3.931 4.170 -0.001 0.000 0.238 266 I C 2.663 178.585 176.117 -0.324 0.000 1.070 266 I CA 1.746 62.995 61.300 -0.084 0.000 1.332 266 I CB -0.384 37.669 38.000 0.089 0.000 1.044 266 I HN 0.226 nan 8.210 nan 0.000 0.402 267 K N 0.867 121.048 120.400 -0.365 0.000 2.074 267 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 267 K C 2.228 178.643 176.600 -0.308 0.000 1.048 267 K CA 1.649 57.661 56.287 -0.459 0.000 0.926 267 K CB -0.344 31.925 32.500 -0.386 0.000 0.713 267 K HN 0.342 nan 8.250 nan 0.000 0.444 268 A N 1.523 124.227 122.820 -0.193 0.000 1.908 268 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 268 A C 2.376 179.904 177.584 -0.094 0.000 1.181 268 A CA 2.002 53.972 52.037 -0.113 0.000 0.627 268 A CB -0.725 18.235 19.000 -0.067 0.000 0.818 268 A HN 0.364 nan 8.150 nan 0.000 0.445 269 A N 0.029 122.786 122.820 -0.105 0.000 1.855 269 A HA -0.072 4.247 4.320 -0.001 0.000 0.215 269 A C 2.109 179.601 177.584 -0.154 0.000 1.191 269 A CA 1.465 53.476 52.037 -0.043 0.000 0.613 269 A CB -0.703 18.338 19.000 0.068 0.000 0.829 269 A HN 0.484 nan 8.150 nan 0.000 0.442 270 I N -0.518 119.805 120.570 -0.413 0.000 2.145 270 I HA -0.320 3.850 4.170 -0.001 0.000 0.244 270 I C 2.586 178.567 176.117 -0.227 0.000 1.075 270 I CA 1.936 62.990 61.300 -0.410 0.000 1.332 270 I CB -0.382 37.152 38.000 -0.776 0.000 1.033 270 I HN 0.340 nan 8.210 nan 0.000 0.410 271 E N 1.448 121.527 120.200 -0.202 0.000 2.058 271 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 271 E C 2.072 178.617 176.600 -0.091 0.000 0.997 271 E CA 1.619 57.948 56.400 -0.117 0.000 0.801 271 E CB -0.078 29.579 29.700 -0.071 0.000 0.746 271 E HN 0.347 nan 8.360 nan 0.000 0.450 272 K N -0.202 120.190 120.400 -0.012 0.000 2.057 272 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 272 K C 2.319 178.895 176.600 -0.040 0.000 1.049 272 K CA 1.174 57.541 56.287 0.134 0.000 0.931 272 K CB -0.248 32.407 32.500 0.257 0.000 0.714 272 K HN 0.189 nan 8.250 nan 0.000 0.440 273 L N 1.269 122.422 121.223 -0.118 0.000 2.083 273 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 273 L C 2.634 179.229 176.870 -0.459 0.000 1.083 273 L CA 1.185 55.910 54.840 -0.191 0.000 0.752 273 L CB -0.317 41.791 42.059 0.080 0.000 0.899 273 L HN 0.195 nan 8.230 nan 0.000 0.433 274 K N 0.649 120.561 120.400 -0.813 0.000 2.097 274 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 274 K C 2.061 178.347 176.600 -0.523 0.000 1.049 274 K CA 1.243 56.769 56.287 -1.269 0.000 0.933 274 K CB -0.046 31.834 32.500 -1.034 0.000 0.717 274 K HN 0.269 nan 8.250 nan 0.000 0.442 275 L N 0.114 121.161 121.223 -0.292 0.000 2.201 275 L HA -0.096 4.244 4.340 -0.001 0.000 0.212 275 L C 1.842 178.594 176.870 -0.195 0.000 1.105 275 L CA 1.013 55.774 54.840 -0.131 0.000 0.775 275 L CB -0.170 41.940 42.059 0.085 0.000 0.913 275 L HN 0.089 nan 8.230 nan 0.000 0.440 276 R N -1.548 118.742 120.500 -0.350 0.000 2.546 276 R HA 0.061 4.401 4.340 -0.001 0.000 0.320 276 R C 1.589 177.670 176.300 -0.364 0.000 1.021 276 R CA -0.158 55.671 56.100 -0.450 0.000 1.088 276 R CB -0.066 29.768 30.300 -0.778 0.000 1.278 276 R HN 0.319 nan 8.270 nan 0.000 0.557 277 H N 2.100 120.994 119.070 -0.293 0.000 2.289 277 H HA -0.181 4.375 4.556 -0.001 0.000 0.296 277 H C 1.558 176.838 175.328 -0.080 0.000 1.091 277 H CA 1.934 57.920 56.048 -0.104 0.000 1.274 277 H CB 0.485 30.282 29.762 0.058 0.000 1.364 277 H HN -0.056 nan 8.280 nan 0.000 0.490 278 K N 0.641 121.096 120.400 0.090 0.000 2.032 278 K HA -0.183 4.137 4.320 -0.001 0.000 0.218 278 K C 2.226 178.780 176.600 -0.077 0.000 1.054 278 K CA 2.395 58.703 56.287 0.034 0.000 0.941 278 K CB -0.182 32.337 32.500 0.032 0.000 0.720 278 K HN 0.606 nan 8.250 nan 0.000 0.449 279 E N -1.392 118.744 120.200 -0.106 0.000 2.435 279 E HA -0.127 4.223 4.350 -0.001 0.000 0.195 279 E C 1.708 178.269 176.600 -0.065 0.000 1.029 279 E CA 0.859 57.208 56.400 -0.085 0.000 0.865 279 E CB -0.278 29.369 29.700 -0.089 0.000 0.833 279 E HN 0.582 nan 8.360 nan 0.000 0.510 280 H N 0.792 119.653 119.070 -0.348 0.000 2.317 280 H HA 0.049 4.605 4.556 -0.001 0.000 0.304 280 H C 2.156 177.003 175.328 -0.801 0.000 1.067 280 H CA 0.672 56.353 56.048 -0.611 0.000 1.352 280 H CB 0.326 29.650 29.762 -0.730 0.000 1.398 280 H HN 0.040 nan 8.280 nan 0.000 0.510 281 I N 1.305 121.558 120.570 -0.528 0.000 2.229 281 I HA -0.293 3.876 4.170 -0.001 0.000 0.250 281 I C 2.679 178.722 176.117 -0.122 0.000 1.096 281 I CA 1.216 62.324 61.300 -0.320 0.000 1.358 281 I CB -1.187 36.653 38.000 -0.266 0.000 1.047 281 I HN 0.257 nan 8.210 nan 0.000 0.422 282 A N 0.160 122.918 122.820 -0.103 0.000 2.070 282 A HA 0.037 4.357 4.320 -0.001 0.000 0.220 282 A C 2.262 179.850 177.584 0.007 0.000 1.159 282 A CA 1.752 53.771 52.037 -0.030 0.000 0.656 282 A CB -0.387 18.598 19.000 -0.025 0.000 0.800 282 A HN 0.460 nan 8.150 nan 0.000 0.453 283 A N -2.784 120.041 122.820 0.008 0.000 2.431 283 A HA 0.358 4.677 4.320 -0.001 0.000 0.239 283 A C 1.153 178.868 177.584 0.218 0.000 1.230 283 A CA -0.277 51.811 52.037 0.085 0.000 0.928 283 A CB -0.255 18.782 19.000 0.061 0.000 1.006 283 A HN 0.544 nan 8.150 nan 0.000 0.520 284 Y N 1.033 121.307 120.300 -0.042 0.000 2.488 284 Y HA 0.295 4.845 4.550 -0.001 0.000 0.319 284 Y C 1.304 177.191 175.900 -0.022 0.000 1.212 284 Y CA 0.162 58.237 58.100 -0.042 0.000 1.273 284 Y CB -0.096 38.344 38.460 -0.033 0.000 1.074 284 Y HN 0.482 nan 8.280 nan 0.000 0.503 285 G N 1.839 110.714 108.800 0.125 0.000 2.784 285 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.686 285 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.686 285 G C -0.820 174.124 174.900 0.072 0.000 1.156 285 G CA -0.857 44.285 45.100 0.071 0.000 0.757 285 G HN 0.356 nan 8.290 nan 0.000 0.642 286 E N 0.912 121.148 120.200 0.061 0.000 2.343 286 E HA 0.593 4.943 4.350 -0.001 0.000 0.269 286 E C 1.200 177.833 176.600 0.055 0.000 1.047 286 E CA -0.198 56.236 56.400 0.057 0.000 0.874 286 E CB 1.521 31.253 29.700 0.052 0.000 1.033 286 E HN 2.414 nan 8.360 nan 0.000 0.409 287 G N 2.844 111.676 108.800 0.053 0.000 2.195 287 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.246 287 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.246 287 G C 0.799 175.735 174.900 0.059 0.000 0.984 287 G CA 0.392 45.523 45.100 0.052 0.000 0.633 287 G HN 0.746 nan 8.290 nan 0.000 0.525 288 N N 0.562 119.301 118.700 0.066 0.000 2.272 288 N HA -0.097 4.643 4.740 -0.001 0.000 0.185 288 N C 1.961 177.518 175.510 0.079 0.000 1.014 288 N CA 1.565 54.661 53.050 0.077 0.000 0.870 288 N CB -0.072 38.471 38.487 0.094 0.000 0.975 288 N HN 0.679 nan 8.380 nan 0.000 0.433 289 E N 0.403 120.646 120.200 0.071 0.000 2.160 289 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 289 E C 1.549 178.193 176.600 0.072 0.000 0.991 289 E CA 0.965 57.407 56.400 0.071 0.000 0.810 289 E CB -0.053 29.684 29.700 0.062 0.000 0.742 289 E HN 0.383 nan 8.360 nan 0.000 0.466 290 R N 0.179 120.721 120.500 0.069 0.000 2.236 290 R HA 0.116 4.456 4.340 -0.001 0.000 0.208 290 R C 2.247 178.595 176.300 0.080 0.000 1.036 290 R CA 0.778 56.920 56.100 0.071 0.000 1.001 290 R CB -0.035 30.302 30.300 0.063 0.000 0.896 290 R HN 0.101 nan 8.270 nan 0.000 0.464 291 R N 0.989 121.538 120.500 0.082 0.000 2.062 291 R HA 0.107 4.446 4.340 -0.001 0.000 0.218 291 R C 0.361 176.727 176.300 0.110 0.000 1.161 291 R CA 0.314 56.468 56.100 0.091 0.000 0.994 291 R CB 0.091 30.441 30.300 0.083 0.000 0.888 291 R HN 0.024 nan 8.270 nan 0.000 0.442 292 L N 3.021 124.307 121.223 0.106 0.000 2.536 292 L HA 0.109 4.449 4.340 -0.001 0.000 0.282 292 L C 0.475 177.403 176.870 0.097 0.000 1.174 292 L CA -0.010 54.895 54.840 0.110 0.000 0.989 292 L CB 0.987 43.118 42.059 0.119 0.000 1.311 292 L HN 0.478 nan 8.230 nan 0.000 0.455 293 T N -3.316 111.295 114.554 0.094 0.000 3.004 293 T HA 0.279 4.629 4.350 -0.001 0.000 0.266 293 T C 1.330 176.058 174.700 0.046 0.000 0.986 293 T CA 0.341 62.486 62.100 0.076 0.000 0.902 293 T CB 1.024 69.949 68.868 0.094 0.000 1.118 293 T HN 0.655 nan 8.240 nan 0.000 0.522 294 G N 1.777 110.604 108.800 0.044 0.000 2.299 294 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.237 294 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.237 294 G C 0.289 175.177 174.900 -0.019 0.000 1.027 294 G CA 0.006 45.113 45.100 0.011 0.000 0.619 294 G HN 0.706 nan 8.290 nan 0.000 0.513 295 R N -0.494 119.982 120.500 -0.039 0.000 2.553 295 R HA 0.587 4.927 4.340 -0.001 0.000 0.263 295 R C 0.924 177.184 176.300 -0.066 0.000 1.066 295 R CA -0.304 55.700 56.100 -0.161 0.000 1.135 295 R CB 0.179 30.270 30.300 -0.348 0.000 1.148 295 R HN 0.416 nan 8.270 nan 0.000 0.558 296 H N 1.028 120.099 119.070 0.003 0.000 2.791 296 H HA -0.161 4.395 4.556 -0.001 0.000 0.302 296 H C -0.706 174.640 175.328 0.029 0.000 1.198 296 H CA 1.094 57.152 56.048 0.016 0.000 1.145 296 H CB -1.601 28.183 29.762 0.037 0.000 1.385 296 H HN 0.846 nan 8.280 nan 0.000 0.409 297 E N -1.360 118.891 120.200 0.084 0.000 2.442 297 E HA -0.174 4.175 4.350 -0.001 0.000 0.256 297 E C 0.123 176.773 176.600 0.083 0.000 1.095 297 E CA 0.983 57.421 56.400 0.064 0.000 0.747 297 E CB -1.182 28.559 29.700 0.069 0.000 1.310 297 E HN 0.774 nan 8.360 nan 0.000 0.396 298 T N -3.312 111.288 114.554 0.077 0.000 2.901 298 T HA 0.809 5.159 4.350 -0.001 0.000 0.293 298 T C -0.184 174.544 174.700 0.046 0.000 1.084 298 T CA -0.501 61.647 62.100 0.079 0.000 1.008 298 T CB 2.286 71.222 68.868 0.113 0.000 1.170 298 T HN 0.362 nan 8.240 nan 0.000 0.509 299 A N 0.884 123.731 122.820 0.045 0.000 2.312 299 A HA 0.647 4.967 4.320 -0.001 0.000 0.328 299 A C -0.081 177.539 177.584 0.059 0.000 1.158 299 A CA -0.666 51.388 52.037 0.028 0.000 0.821 299 A CB 0.469 19.465 19.000 -0.005 0.000 1.170 299 A HN 0.996 nan 8.150 nan 0.000 0.490 300 D N 1.029 121.456 120.400 0.045 0.000 2.525 300 D HA 0.059 4.699 4.640 -0.001 0.000 0.235 300 D C 1.231 177.595 176.300 0.105 0.000 1.137 300 D CA 0.296 54.333 54.000 0.062 0.000 0.868 300 D CB 0.250 41.072 40.800 0.038 0.000 1.180 300 D HN 0.370 nan 8.370 nan 0.000 0.465 301 I N 1.980 122.625 120.570 0.125 0.000 2.335 301 I HA -0.246 3.924 4.170 -0.001 0.000 0.251 301 I C 1.699 177.966 176.117 0.249 0.000 1.129 301 I CA 0.865 62.275 61.300 0.183 0.000 1.402 301 I CB -0.470 37.611 38.000 0.136 0.000 1.069 301 I HN 0.372 nan 8.210 nan 0.000 0.424 302 N N 0.514 119.298 118.700 0.140 0.000 2.395 302 N HA -0.010 4.729 4.740 -0.001 0.000 0.175 302 N C 1.018 176.533 175.510 0.009 0.000 1.029 302 N CA 1.169 54.280 53.050 0.102 0.000 0.897 302 N CB -0.112 38.414 38.487 0.065 0.000 0.991 302 N HN 0.515 nan 8.380 nan 0.000 0.441 303 T N -1.602 112.943 114.554 -0.016 0.000 2.922 303 T HA 0.430 4.779 4.350 -0.001 0.000 0.285 303 T C -0.399 174.197 174.700 -0.173 0.000 1.005 303 T CA -0.765 61.293 62.100 -0.070 0.000 1.061 303 T CB 1.404 70.259 68.868 -0.022 0.000 1.007 303 T HN 0.012 nan 8.240 nan 0.000 0.502 304 F N 2.377 122.128 119.950 -0.333 0.000 2.443 304 F HA 0.617 5.144 4.527 -0.001 0.000 0.335 304 F C 0.043 175.827 175.800 -0.025 0.000 1.104 304 F CA -0.180 57.684 58.000 -0.227 0.000 1.013 304 F CB 1.484 40.333 39.000 -0.252 0.000 1.136 304 F HN 1.014 nan 8.300 nan 0.000 0.470 305 S N 5.298 120.719 115.700 -0.465 0.000 2.651 305 S HA 0.721 5.191 4.470 -0.001 0.000 0.279 305 S C -1.614 172.872 174.600 -0.190 0.000 1.148 305 S CA -0.823 57.266 58.200 -0.184 0.000 0.837 305 S CB 2.214 65.341 63.200 -0.121 0.000 1.138 305 S HN 1.013 nan 8.310 nan 0.000 0.478 306 W N -0.038 121.188 121.300 -0.122 0.000 3.479 306 W HA 0.694 5.354 4.660 -0.001 0.000 0.304 306 W C -0.917 175.600 176.519 -0.003 0.000 1.243 306 W CA -0.777 56.530 57.345 -0.064 0.000 1.202 306 W CB 0.855 30.322 29.460 0.012 0.000 1.346 306 W HN 1.148 nan 8.180 nan 0.000 0.539 307 G N 0.561 109.451 108.800 0.151 0.000 2.975 307 G HA2 0.551 4.510 3.960 -0.001 0.000 0.291 307 G HA3 0.551 4.510 3.960 -0.001 0.000 0.291 307 G C -0.924 174.103 174.900 0.212 0.000 1.334 307 G CA -0.318 44.775 45.100 -0.013 0.000 0.843 307 G HN 0.380 nan 8.290 nan 0.000 0.548 308 V N 0.458 120.443 119.914 0.118 0.000 2.465 308 V HA 0.280 4.400 4.120 -0.001 0.000 0.230 308 V C 2.630 178.782 176.094 0.096 0.000 1.084 308 V CA 1.722 64.113 62.300 0.152 0.000 1.092 308 V CB -0.269 31.628 31.823 0.124 0.000 0.730 308 V HN 0.844 nan 8.190 nan 0.000 0.491 309 A N 0.620 123.471 122.820 0.052 0.000 2.411 309 A HA 0.204 4.524 4.320 -0.001 0.000 0.251 309 A C 0.617 178.217 177.584 0.027 0.000 1.317 309 A CA 0.036 52.096 52.037 0.038 0.000 0.904 309 A CB -0.940 18.072 19.000 0.021 0.000 0.993 309 A HN 0.494 nan 8.150 nan 0.000 0.504 310 N N 0.458 119.177 118.700 0.033 0.000 2.437 310 N HA 0.211 4.951 4.740 -0.001 0.000 0.243 310 N C 0.808 176.323 175.510 0.008 0.000 1.041 310 N CA -0.189 52.866 53.050 0.009 0.000 0.940 310 N CB 0.390 38.871 38.487 -0.010 0.000 1.133 310 N HN 0.288 nan 8.380 nan 0.000 0.506 311 R N 1.836 122.333 120.500 -0.004 0.000 2.276 311 R HA 0.074 4.414 4.340 -0.001 0.000 0.203 311 R C 1.553 177.844 176.300 -0.014 0.000 1.017 311 R CA 0.725 56.818 56.100 -0.011 0.000 1.010 311 R CB 0.202 30.497 30.300 -0.008 0.000 0.900 311 R HN 0.587 nan 8.270 nan 0.000 0.469 312 G N 0.435 109.223 108.800 -0.019 0.000 2.679 312 G HA2 0.013 3.973 3.960 -0.001 0.000 0.212 312 G HA3 0.013 3.973 3.960 -0.001 0.000 0.212 312 G C 0.405 175.289 174.900 -0.027 0.000 1.137 312 G CA 0.360 45.446 45.100 -0.022 0.000 0.787 312 G HN 0.316 nan 8.290 nan 0.000 0.534 313 A N -0.356 122.447 122.820 -0.028 0.000 2.271 313 A HA 0.653 4.973 4.320 -0.001 0.000 0.288 313 A C 1.542 179.093 177.584 -0.057 0.000 1.094 313 A CA 0.194 52.204 52.037 -0.044 0.000 0.828 313 A CB 0.925 19.917 19.000 -0.013 0.000 1.091 313 A HN 0.089 nan 8.150 nan 0.000 0.493 314 S N -1.156 114.459 115.700 -0.141 0.000 2.395 314 S HA 0.101 4.570 4.470 -0.001 0.000 0.225 314 S C 0.499 175.053 174.600 -0.077 0.000 1.027 314 S CA 0.856 58.957 58.200 -0.166 0.000 0.965 314 S CB -0.056 62.878 63.200 -0.443 0.000 0.812 314 S HN 0.505 nan 8.310 nan 0.000 0.482 315 V N 1.174 121.060 119.914 -0.046 0.000 2.876 315 V HA 0.559 4.678 4.120 -0.001 0.000 0.312 315 V C -0.361 175.862 176.094 0.215 0.000 1.085 315 V CA -1.009 61.383 62.300 0.153 0.000 0.945 315 V CB 2.082 34.041 31.823 0.227 0.000 1.017 315 V HN 0.227 nan 8.190 nan 0.000 0.428 316 R N 2.427 123.071 120.500 0.239 0.000 2.628 316 R HA 0.821 5.160 4.340 -0.001 0.000 0.288 316 R C -2.245 174.216 176.300 0.268 0.000 0.980 316 R CA -0.452 55.782 56.100 0.224 0.000 0.891 316 R CB 2.292 32.666 30.300 0.125 0.000 1.188 316 R HN 0.488 nan 8.270 nan 0.000 0.450 317 V N 3.630 123.696 119.914 0.254 0.000 2.376 317 V HA 0.419 4.539 4.120 -0.001 0.000 0.287 317 V C 0.757 176.895 176.094 0.073 0.000 1.015 317 V CA -0.656 61.755 62.300 0.184 0.000 0.834 317 V CB 1.345 33.303 31.823 0.223 0.000 1.001 317 V HN 0.992 nan 8.190 nan 0.000 0.428 318 G N 3.833 112.624 108.800 -0.014 0.000 2.460 318 G HA2 0.020 3.980 3.960 -0.001 0.000 0.230 318 G HA3 0.020 3.980 3.960 -0.001 0.000 0.230 318 G C 1.010 175.870 174.900 -0.065 0.000 1.248 318 G CA -0.199 44.875 45.100 -0.043 0.000 0.863 318 G HN 0.632 nan 8.290 nan 0.000 0.549 319 R N 0.674 121.157 120.500 -0.029 0.000 2.113 319 R HA -0.138 4.202 4.340 -0.001 0.000 0.244 319 R C 2.299 178.554 176.300 -0.075 0.000 1.142 319 R CA 1.741 57.819 56.100 -0.036 0.000 0.953 319 R CB -0.704 29.590 30.300 -0.010 0.000 0.860 319 R HN 0.877 nan 8.270 nan 0.000 0.438 320 E N -0.201 119.955 120.200 -0.073 0.000 2.058 320 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 320 E C 1.665 178.176 176.600 -0.148 0.000 0.997 320 E CA 1.980 58.330 56.400 -0.084 0.000 0.801 320 E CB -0.007 29.664 29.700 -0.048 0.000 0.746 320 E HN 0.432 nan 8.360 nan 0.000 0.450 321 T N -1.300 113.117 114.554 -0.229 0.000 3.085 321 T HA -0.069 4.281 4.350 -0.001 0.000 0.263 321 T C 1.643 176.098 174.700 -0.407 0.000 1.127 321 T CA 1.061 62.986 62.100 -0.292 0.000 1.103 321 T CB 0.127 68.764 68.868 -0.385 0.000 0.921 321 T HN 0.191 nan 8.240 nan 0.000 0.510 322 E N 0.648 120.594 120.200 -0.424 0.000 2.033 322 E HA -0.168 4.182 4.350 -0.001 0.000 0.189 322 E C 2.277 178.669 176.600 -0.348 0.000 0.979 322 E CA 0.749 56.774 56.400 -0.626 0.000 0.802 322 E CB -0.295 29.210 29.700 -0.325 0.000 0.763 322 E HN 0.670 nan 8.360 nan 0.000 0.449 323 Q N 0.170 119.862 119.800 -0.181 0.000 2.291 323 Q HA -0.101 4.238 4.340 -0.001 0.000 0.206 323 Q C 1.026 176.977 176.000 -0.081 0.000 0.976 323 Q CA 1.132 56.880 55.803 -0.091 0.000 0.875 323 Q CB -0.018 28.684 28.738 -0.059 0.000 0.927 323 Q HN 0.351 nan 8.270 nan 0.000 0.450 324 N N -1.376 117.255 118.700 -0.115 0.000 2.280 324 N HA 0.076 4.816 4.740 -0.001 0.000 0.192 324 N C 0.632 176.102 175.510 -0.067 0.000 1.109 324 N CA 0.277 53.281 53.050 -0.077 0.000 0.855 324 N CB 0.634 39.079 38.487 -0.070 0.000 0.974 324 N HN 0.332 nan 8.380 nan 0.000 0.482 325 G N 2.128 110.869 108.800 -0.098 0.000 2.200 325 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.268 325 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.268 325 G C -0.103 174.806 174.900 0.015 0.000 0.986 325 G CA 1.263 46.361 45.100 -0.004 0.000 0.677 325 G HN 0.525 nan 8.290 nan 0.000 0.532 326 K N -2.084 118.281 120.400 -0.059 0.000 2.542 326 K HA 0.775 5.095 4.320 -0.001 0.000 0.259 326 K C 0.179 176.729 176.600 -0.083 0.000 0.932 326 K CA -0.574 55.690 56.287 -0.037 0.000 0.820 326 K CB 1.887 34.372 32.500 -0.024 0.000 1.345 326 K HN 1.281 nan 8.250 nan 0.000 0.432 327 G N 1.017 109.782 108.800 -0.059 0.000 2.566 327 G HA2 0.267 4.227 3.960 -0.001 0.000 0.138 327 G HA3 0.267 4.227 3.960 -0.001 0.000 0.138 327 G C -2.055 172.852 174.900 0.011 0.000 1.133 327 G CA -0.121 44.926 45.100 -0.088 0.000 1.037 327 G HN 0.825 nan 8.290 nan 0.000 0.491 328 Y N -0.476 119.858 120.300 0.057 0.000 2.609 328 Y HA 0.856 5.405 4.550 -0.001 0.000 0.342 328 Y C -0.702 175.306 175.900 0.179 0.000 1.058 328 Y CA -2.363 55.773 58.100 0.061 0.000 1.055 328 Y CB 1.135 39.600 38.460 0.008 0.000 1.292 328 Y HN 0.978 nan 8.280 nan 0.000 0.476 329 F N -0.745 119.394 119.950 0.315 0.000 2.618 329 F HA 0.749 5.276 4.527 -0.001 0.000 0.332 329 F C -0.708 175.307 175.800 0.358 0.000 1.061 329 F CA -1.286 56.873 58.000 0.267 0.000 0.974 329 F CB 2.109 41.209 39.000 0.166 0.000 1.310 329 F HN 0.678 nan 8.300 nan 0.000 0.491 330 E N 1.714 122.150 120.200 0.394 0.000 2.141 330 E HA 0.115 4.465 4.350 -0.001 0.000 0.259 330 E C -1.658 175.100 176.600 0.263 0.000 0.883 330 E CA -0.677 55.864 56.400 0.235 0.000 0.744 330 E CB 0.897 30.718 29.700 0.202 0.000 1.150 330 E HN 0.708 nan 8.360 nan 0.000 0.420 331 D N 4.236 124.773 120.400 0.229 0.000 2.352 331 D HA 0.061 4.700 4.640 -0.001 0.000 0.245 331 D C 0.541 176.929 176.300 0.148 0.000 1.224 331 D CA -0.016 54.143 54.000 0.265 0.000 0.879 331 D CB 0.540 41.530 40.800 0.318 0.000 1.057 331 D HN 0.465 nan 8.370 nan 0.000 0.491 332 R N 2.891 123.437 120.500 0.076 0.000 2.310 332 R HA 0.143 4.483 4.340 -0.001 0.000 0.202 332 R C 1.608 178.000 176.300 0.153 0.000 0.933 332 R CA 0.029 56.101 56.100 -0.046 0.000 1.054 332 R CB 0.507 30.643 30.300 -0.273 0.000 0.985 332 R HN 0.292 nan 8.270 nan 0.000 0.489 333 R N 0.882 121.510 120.500 0.214 0.000 2.090 333 R HA 0.019 4.359 4.340 -0.001 0.000 0.228 333 R C -1.600 174.863 176.300 0.273 0.000 1.110 333 R CA 0.307 56.585 56.100 0.297 0.000 0.973 333 R CB -1.139 29.421 30.300 0.432 0.000 0.869 333 R HN 0.141 nan 8.270 nan 0.000 0.440 334 P HA 0.030 nan 4.420 nan 0.000 0.267 334 P C -0.838 176.432 177.300 -0.051 0.000 1.205 334 P CA 0.236 63.197 63.100 -0.232 0.000 0.765 334 P CB 1.116 32.465 31.700 -0.586 0.000 0.828 335 A N 2.890 125.702 122.820 -0.013 0.000 2.313 335 A HA 0.273 4.592 4.320 -0.001 0.000 0.261 335 A C 1.618 179.165 177.584 -0.062 0.000 1.090 335 A CA 0.251 52.286 52.037 -0.003 0.000 0.807 335 A CB -0.276 18.745 19.000 0.034 0.000 1.055 335 A HN 0.583 nan 8.150 nan 0.000 0.492 336 S N 0.725 116.403 115.700 -0.036 0.000 2.419 336 S HA -0.198 4.272 4.470 -0.001 0.000 0.235 336 S C 0.986 175.544 174.600 -0.070 0.000 1.019 336 S CA 1.394 59.572 58.200 -0.038 0.000 0.982 336 S CB -0.569 62.673 63.200 0.070 0.000 0.789 336 S HN 0.905 nan 8.310 nan 0.000 0.490 337 N N 1.440 120.121 118.700 -0.032 0.000 2.313 337 N HA 0.098 4.837 4.740 -0.001 0.000 0.207 337 N C 0.439 175.884 175.510 -0.109 0.000 1.141 337 N CA -0.246 52.769 53.050 -0.057 0.000 0.830 337 N CB -0.469 38.050 38.487 0.053 0.000 1.008 337 N HN 0.476 nan 8.380 nan 0.000 0.481 338 M N 1.061 120.561 119.600 -0.166 0.000 2.251 338 M HA 0.011 4.491 4.480 -0.001 0.000 0.343 338 M C -0.691 175.456 176.300 -0.255 0.000 1.245 338 M CA 0.460 55.647 55.300 -0.189 0.000 1.061 338 M CB 0.404 32.846 32.600 -0.263 0.000 1.723 338 M HN 0.001 nan 8.290 nan 0.000 0.449 339 D N 7.626 127.958 120.400 -0.113 0.000 2.336 339 D HA 0.252 4.891 4.640 -0.001 0.000 0.249 339 D C -1.794 174.411 176.300 -0.160 0.000 1.213 339 D CA -1.827 52.148 54.000 -0.042 0.000 0.870 339 D CB 1.222 42.155 40.800 0.220 0.000 1.076 339 D HN 0.407 nan 8.370 nan 0.000 0.483 340 P HA -0.186 nan 4.420 nan 0.000 0.217 340 P C 1.099 178.302 177.300 -0.161 0.000 1.150 340 P CA 0.937 63.809 63.100 -0.379 0.000 0.832 340 P CB 0.127 31.481 31.700 -0.578 0.000 0.787 341 Y N 0.253 120.603 120.300 0.084 0.000 2.114 341 Y HA -0.180 4.370 4.550 -0.001 0.000 0.282 341 Y C 2.717 178.658 175.900 0.068 0.000 1.165 341 Y CA 0.665 58.844 58.100 0.131 0.000 1.148 341 Y CB -1.890 36.696 38.460 0.211 0.000 0.972 341 Y HN -0.220 nan 8.280 nan 0.000 0.504 342 V N -1.071 118.968 119.914 0.208 0.000 2.244 342 V HA -0.238 3.881 4.120 -0.001 0.000 0.244 342 V C 2.345 178.452 176.094 0.022 0.000 1.042 342 V CA 1.669 64.033 62.300 0.106 0.000 1.006 342 V CB -0.891 30.992 31.823 0.100 0.000 0.641 342 V HN 0.230 nan 8.190 nan 0.000 0.446 343 V N -0.716 119.168 119.914 -0.049 0.000 2.407 343 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 343 V C 2.616 178.629 176.094 -0.134 0.000 1.055 343 V CA 2.628 64.846 62.300 -0.137 0.000 1.049 343 V CB -0.715 30.904 31.823 -0.339 0.000 0.662 343 V HN 0.628 nan 8.190 nan 0.000 0.455 344 T N -0.232 114.224 114.554 -0.162 0.000 2.777 344 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 344 T C 2.138 176.841 174.700 0.005 0.000 1.040 344 T CA 1.984 63.888 62.100 -0.327 0.000 1.141 344 T CB -0.179 68.365 68.868 -0.539 0.000 0.868 344 T HN 0.751 nan 8.240 nan 0.000 0.444 345 S N 0.488 116.224 115.700 0.060 0.000 2.377 345 S HA 0.042 4.511 4.470 -0.001 0.000 0.223 345 S C 2.193 176.732 174.600 -0.101 0.000 1.030 345 S CA 0.808 58.910 58.200 -0.163 0.000 0.970 345 S CB -0.585 62.473 63.200 -0.236 0.000 0.830 345 S HN 0.481 nan 8.310 nan 0.000 0.473 346 M N 0.700 120.273 119.600 -0.047 0.000 2.358 346 M HA 0.086 4.566 4.480 -0.001 0.000 0.264 346 M C 1.680 178.006 176.300 0.044 0.000 1.064 346 M CA 1.249 56.533 55.300 -0.025 0.000 1.093 346 M CB -0.310 32.233 32.600 -0.095 0.000 1.401 346 M HN 0.382 nan 8.290 nan 0.000 0.440 347 I N -0.509 120.076 120.570 0.025 0.000 2.406 347 I HA -0.159 4.011 4.170 -0.001 0.000 0.249 347 I C 2.442 178.569 176.117 0.016 0.000 1.122 347 I CA 0.926 62.253 61.300 0.045 0.000 1.431 347 I CB -0.365 37.567 38.000 -0.114 0.000 1.087 347 I HN 0.279 nan 8.210 nan 0.000 0.424 348 A N -0.159 122.710 122.820 0.081 0.000 2.015 348 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 348 A C 2.295 179.967 177.584 0.146 0.000 1.163 348 A CA 1.371 53.532 52.037 0.206 0.000 0.646 348 A CB -0.391 18.770 19.000 0.268 0.000 0.806 348 A HN 0.393 nan 8.150 nan 0.000 0.448 349 E N -0.761 119.486 120.200 0.078 0.000 2.033 349 E HA -0.098 4.251 4.350 -0.001 0.000 0.189 349 E C 1.672 178.365 176.600 0.154 0.000 0.979 349 E CA 1.401 57.852 56.400 0.086 0.000 0.802 349 E CB -0.057 29.662 29.700 0.033 0.000 0.763 349 E HN 0.490 nan 8.360 nan 0.000 0.449 350 T N 0.039 114.675 114.554 0.138 0.000 3.051 350 T HA -0.056 4.293 4.350 -0.001 0.000 0.269 350 T C 1.522 176.365 174.700 0.238 0.000 1.127 350 T CA 1.219 63.376 62.100 0.096 0.000 1.107 350 T CB -0.031 68.788 68.868 -0.081 0.000 0.898 350 T HN 0.095 nan 8.240 nan 0.000 0.517 351 T N 0.369 115.076 114.554 0.254 0.000 3.042 351 T HA 0.357 4.707 4.350 -0.001 0.000 0.245 351 T C 1.622 176.479 174.700 0.262 0.000 1.029 351 T CA 0.135 62.413 62.100 0.297 0.000 1.120 351 T CB 0.213 69.332 68.868 0.418 0.000 0.917 351 T HN 0.255 nan 8.240 nan 0.000 0.467 352 I N -0.078 120.635 120.570 0.238 0.000 3.341 352 I HA 0.060 4.230 4.170 -0.001 0.000 0.243 352 I C 2.235 178.446 176.117 0.156 0.000 1.094 352 I CA 0.299 61.708 61.300 0.182 0.000 1.507 352 I CB -0.194 37.910 38.000 0.175 0.000 1.441 352 I HN -0.062 nan 8.210 nan 0.000 0.465 353 V N 0.232 120.243 119.914 0.161 0.000 2.261 353 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 353 V C 0.947 177.147 176.094 0.177 0.000 1.047 353 V CA 1.183 63.569 62.300 0.142 0.000 1.015 353 V CB -0.690 31.208 31.823 0.125 0.000 0.642 353 V HN 0.507 nan 8.190 nan 0.000 0.446 354 W N 1.670 122.987 121.300 0.027 0.000 2.170 354 W HA 0.413 5.073 4.660 -0.001 0.000 0.336 354 W C 0.351 176.875 176.519 0.008 0.000 1.283 354 W CA 0.085 57.438 57.345 0.015 0.000 1.224 354 W CB 0.374 29.841 29.460 0.013 0.000 1.132 354 W HN -0.027 nan 8.180 nan 0.000 0.571 355 K N 0.000 119.929 120.400 -0.784 0.000 2.780 355 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 355 K CA 0.000 55.775 56.287 -0.854 0.000 0.838 355 K CB 0.000 32.264 32.500 -0.393 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543