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 2d3c_1_A DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 4 L N 1.917 123.140 121.223 -0.001 0.000 2.162 4 L HA 0.112 4.452 4.340 0.000 0.000 0.205 4 L C 2.773 179.643 176.870 0.001 0.000 1.086 4 L CA 2.917 57.756 54.840 -0.001 0.000 0.778 4 L CB -0.529 41.528 42.059 -0.004 0.000 0.928 4 L HN 0.962 nan 8.230 nan 0.000 0.446 5 T N -5.062 109.492 114.554 -0.000 0.000 3.055 5 T HA -0.091 4.259 4.350 0.000 0.000 0.265 5 T C 1.508 176.210 174.700 0.003 0.000 1.111 5 T CA 0.820 62.921 62.100 0.001 0.000 1.118 5 T CB -0.356 68.511 68.868 -0.001 0.000 0.909 5 T HN 0.181 nan 8.240 nan 0.000 0.501 6 D N 1.429 121.830 120.400 0.002 0.000 2.144 6 D HA 0.044 4.684 4.640 0.000 0.000 0.200 6 D C 2.025 178.329 176.300 0.006 0.000 0.978 6 D CA 0.779 54.781 54.000 0.003 0.000 0.833 6 D CB -0.133 40.668 40.800 0.002 0.000 0.961 6 D HN 0.410 nan 8.370 nan 0.000 0.470 7 L N 0.121 121.349 121.223 0.007 0.000 2.068 7 L HA -0.074 4.266 4.340 0.000 0.000 0.204 7 L C 2.480 179.359 176.870 0.015 0.000 1.076 7 L CA 0.430 55.276 54.840 0.010 0.000 0.753 7 L CB -0.311 41.754 42.059 0.009 0.000 0.910 7 L HN -0.107 nan 8.230 nan 0.000 0.439 8 V N 0.099 120.021 119.914 0.014 0.000 2.594 8 V HA -0.203 3.917 4.120 0.000 0.000 0.253 8 V C 1.406 177.515 176.094 0.025 0.000 1.069 8 V CA 1.430 63.743 62.300 0.021 0.000 1.082 8 V CB -0.586 31.248 31.823 0.018 0.000 0.680 8 V HN 0.495 nan 8.190 nan 0.000 0.469 9 N N -0.334 118.376 118.700 0.017 0.000 2.214 9 N HA 0.233 4.973 4.740 0.000 0.000 0.214 9 N C 0.299 175.817 175.510 0.013 0.000 1.132 9 N CA -0.049 53.009 53.050 0.013 0.000 0.856 9 N CB 0.283 38.772 38.487 0.003 0.000 1.020 9 N HN 0.374 nan 8.380 nan 0.000 0.509 10 L N 1.613 122.846 121.223 0.016 0.000 2.615 10 L HA -0.074 4.266 4.340 0.000 0.000 0.284 10 L C 0.732 177.613 176.870 0.019 0.000 1.237 10 L CA 0.211 55.061 54.840 0.016 0.000 0.905 10 L CB 0.164 42.233 42.059 0.018 0.000 1.149 10 L HN 0.027 nan 8.230 nan 0.000 0.499 11 N N 3.773 122.483 118.700 0.017 0.000 2.411 11 N HA 0.116 4.856 4.740 0.000 0.000 0.259 11 N C 0.669 176.191 175.510 0.020 0.000 1.103 11 N CA 0.042 53.103 53.050 0.019 0.000 0.954 11 N CB 0.952 39.449 38.487 0.016 0.000 1.085 11 N HN 0.527 nan 8.380 nan 0.000 0.485 12 L N 1.849 123.087 121.223 0.025 0.000 2.209 12 L HA -0.059 4.281 4.340 0.000 0.000 0.207 12 L C 1.897 178.778 176.870 0.019 0.000 1.094 12 L CA 0.384 55.238 54.840 0.023 0.000 0.790 12 L CB -0.244 41.832 42.059 0.028 0.000 0.932 12 L HN 0.500 nan 8.230 nan 0.000 0.447 13 S N 0.274 115.986 115.700 0.020 0.000 2.413 13 S HA -0.237 4.233 4.470 0.000 0.000 0.237 13 S C 1.233 175.840 174.600 0.012 0.000 1.044 13 S CA 1.738 59.947 58.200 0.016 0.000 1.024 13 S CB -0.394 62.816 63.200 0.017 0.000 0.829 13 S HN 0.485 nan 8.310 nan 0.000 0.475 14 D N 0.251 120.658 120.400 0.012 0.000 2.371 14 D HA 0.039 4.679 4.640 0.000 0.000 0.221 14 D C 1.414 177.719 176.300 0.008 0.000 0.986 14 D CA 0.939 54.945 54.000 0.009 0.000 0.899 14 D CB -0.108 40.697 40.800 0.009 0.000 0.902 14 D HN 0.474 nan 8.370 nan 0.000 0.530 15 T N -2.094 112.466 114.554 0.009 0.000 3.168 15 T HA 0.101 4.451 4.350 0.000 0.000 0.261 15 T C 0.829 175.534 174.700 0.008 0.000 0.931 15 T CA 0.197 62.302 62.100 0.008 0.000 0.949 15 T CB 1.022 69.896 68.868 0.009 0.000 1.229 15 T HN 0.226 nan 8.240 nan 0.000 0.504 16 T N -0.447 114.112 114.554 0.009 0.000 2.841 16 T HA 0.515 4.865 4.350 0.000 0.000 0.296 16 T C -0.114 174.591 174.700 0.008 0.000 1.166 16 T CA -0.742 61.363 62.100 0.007 0.000 1.007 16 T CB 2.391 71.264 68.868 0.007 0.000 1.253 16 T HN -0.074 nan 8.240 nan 0.000 0.511 17 E N -0.059 120.144 120.200 0.005 0.000 2.385 17 E HA 0.082 4.432 4.350 0.000 0.000 0.194 17 E C 0.285 176.888 176.600 0.005 0.000 1.013 17 E CA 0.139 56.541 56.400 0.004 0.000 0.866 17 E CB 0.199 29.898 29.700 -0.000 0.000 0.832 17 E HN 0.441 nan 8.360 nan 0.000 0.500 18 K N 0.855 121.258 120.400 0.006 0.000 2.440 18 K HA 0.104 4.424 4.320 0.000 0.000 0.270 18 K C -0.372 176.237 176.600 0.015 0.000 0.980 18 K CA 0.236 56.527 56.287 0.007 0.000 0.953 18 K CB 0.546 33.050 32.500 0.006 0.000 0.925 18 K HN -0.133 nan 8.250 nan 0.000 0.497 19 I N 2.064 122.643 120.570 0.016 0.000 2.689 19 I HA 0.353 4.523 4.170 0.000 0.000 0.299 19 I C -0.681 175.460 176.117 0.039 0.000 1.059 19 I CA -0.569 60.748 61.300 0.028 0.000 1.055 19 I CB 1.894 39.907 38.000 0.021 0.000 1.243 19 I HN 0.426 nan 8.210 nan 0.000 0.425 20 I N 4.714 125.321 120.570 0.062 0.000 2.362 20 I HA 0.635 4.805 4.170 0.000 0.000 0.289 20 I C -0.284 175.901 176.117 0.114 0.000 0.994 20 I CA -0.672 60.679 61.300 0.085 0.000 1.158 20 I CB 1.576 39.634 38.000 0.097 0.000 1.315 20 I HN 0.596 nan 8.210 nan 0.000 0.451 21 A N 5.040 127.946 122.820 0.142 0.000 2.303 21 A HA 0.588 4.908 4.320 0.000 0.000 0.320 21 A C -0.495 177.291 177.584 0.337 0.000 1.192 21 A CA -0.471 51.686 52.037 0.200 0.000 0.821 21 A CB 1.055 20.179 19.000 0.205 0.000 1.188 21 A HN 0.696 nan 8.150 nan 0.000 0.492 22 E N 1.986 122.362 120.200 0.295 0.000 2.073 22 E HA 0.454 4.804 4.350 0.000 0.000 0.269 22 E C -1.710 175.102 176.600 0.354 0.000 0.917 22 E CA -0.192 56.410 56.400 0.337 0.000 0.757 22 E CB 0.154 29.992 29.700 0.230 0.000 1.111 22 E HN 0.493 nan 8.360 nan 0.000 0.410 23 Y N 4.104 124.590 120.300 0.309 0.000 2.359 23 Y HA 0.304 4.854 4.550 0.000 0.000 0.334 23 Y C 0.239 176.309 175.900 0.283 0.000 1.058 23 Y CA -0.422 57.883 58.100 0.341 0.000 1.244 23 Y CB 0.561 39.344 38.460 0.537 0.000 1.187 23 Y HN 0.448 nan 8.280 nan 0.000 0.510 24 I N 4.392 125.104 120.570 0.237 0.000 2.412 24 I HA 0.381 4.551 4.170 0.000 0.000 0.296 24 I C -0.669 175.586 176.117 0.231 0.000 0.987 24 I CA -0.685 60.625 61.300 0.017 0.000 1.180 24 I CB 1.124 38.950 38.000 -0.290 0.000 1.340 24 I HN 0.743 nan 8.210 nan 0.000 0.455 25 W N 5.612 126.845 121.300 -0.112 0.000 3.039 25 W HA 0.802 5.462 4.660 0.000 0.000 0.354 25 W C -2.079 174.306 176.519 -0.224 0.000 1.206 25 W CA -1.028 56.228 57.345 -0.149 0.000 1.134 25 W CB 0.455 29.833 29.460 -0.137 0.000 1.493 25 W HN 0.071 nan 8.180 nan 0.000 0.591 26 I N 2.496 123.042 120.570 -0.041 0.000 2.377 26 I HA 0.590 4.760 4.170 0.000 0.000 0.293 26 I C 0.865 176.959 176.117 -0.039 0.000 0.987 26 I CA -0.636 60.511 61.300 -0.254 0.000 1.185 26 I CB 1.236 38.954 38.000 -0.470 0.000 1.341 26 I HN 0.736 nan 8.210 nan 0.000 0.455 27 G N 2.970 111.701 108.800 -0.115 0.000 2.510 27 G HA2 0.348 4.308 3.960 0.000 0.000 0.280 27 G HA3 0.348 4.308 3.960 0.000 0.000 0.280 27 G C 1.052 175.974 174.900 0.036 0.000 1.386 27 G CA -0.059 45.045 45.100 0.008 0.000 1.047 27 G HN 0.780 nan 8.290 nan 0.000 0.527 28 G N -0.560 108.277 108.800 0.062 0.000 2.485 28 G HA2 -0.189 3.771 3.960 0.000 0.000 0.221 28 G HA3 -0.189 3.771 3.960 0.000 0.000 0.221 28 G C 1.921 176.839 174.900 0.030 0.000 1.115 28 G CA 1.935 47.066 45.100 0.051 0.000 0.751 28 G HN 1.043 nan 8.290 nan 0.000 0.567 29 S N -0.801 114.912 115.700 0.023 0.000 2.558 29 S HA 0.358 4.829 4.470 0.000 0.000 0.217 29 S C 1.952 176.574 174.600 0.036 0.000 0.975 29 S CA 0.946 59.163 58.200 0.028 0.000 0.912 29 S CB -0.039 63.179 63.200 0.030 0.000 0.776 29 S HN 1.539 nan 8.310 nan 0.000 0.526 30 G N 0.786 109.600 108.800 0.022 0.000 2.184 30 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 30 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 30 G C 0.588 175.541 174.900 0.088 0.000 0.975 30 G CA 0.701 45.821 45.100 0.034 0.000 0.642 30 G HN 0.482 nan 8.290 nan 0.000 0.536 31 M N 0.940 120.590 119.600 0.083 0.000 2.268 31 M HA 0.216 4.696 4.480 0.000 0.000 0.355 31 M C -0.192 176.178 176.300 0.117 0.000 0.938 31 M CA 0.323 55.719 55.300 0.160 0.000 1.025 31 M CB 0.481 33.160 32.600 0.133 0.000 1.773 31 M HN 0.441 nan 8.290 nan 0.000 0.613 32 D N 1.615 122.025 120.400 0.016 0.000 2.349 32 D HA 0.356 4.997 4.640 0.000 0.000 0.232 32 D C -0.417 175.808 176.300 -0.124 0.000 1.071 32 D CA -0.270 53.716 54.000 -0.023 0.000 0.832 32 D CB 1.623 42.398 40.800 -0.041 0.000 1.086 32 D HN 0.138 nan 8.370 nan 0.000 0.504 33 L N 2.130 123.305 121.223 -0.081 0.000 2.397 33 L HA 0.336 4.676 4.340 0.000 0.000 0.271 33 L C 0.897 177.571 176.870 -0.327 0.000 1.148 33 L CA -0.308 54.431 54.840 -0.169 0.000 0.825 33 L CB 0.567 42.665 42.059 0.064 0.000 1.117 33 L HN 0.183 nan 8.230 nan 0.000 0.456 34 R N 1.775 121.855 120.500 -0.699 0.000 2.795 34 R HA 0.702 5.042 4.340 0.000 0.000 0.275 34 R C -1.095 174.508 176.300 -1.161 0.000 0.981 34 R CA -0.743 54.745 56.100 -1.018 0.000 0.917 34 R CB 2.140 31.492 30.300 -1.580 0.000 1.202 34 R HN 0.732 nan 8.270 nan 0.000 0.469 35 S N 0.299 115.576 115.700 -0.705 0.000 2.537 35 S HA 0.677 5.147 4.470 0.000 0.000 0.270 35 S C -1.041 173.561 174.600 0.003 0.000 1.142 35 S CA -0.998 57.036 58.200 -0.276 0.000 0.870 35 S CB 2.555 65.762 63.200 0.012 0.000 1.112 35 S HN 0.660 nan 8.310 nan 0.000 0.466 36 K N 0.406 120.972 120.400 0.277 0.000 2.466 36 K HA 0.921 5.241 4.320 0.000 0.000 0.260 36 K C -1.101 175.755 176.600 0.426 0.000 1.011 36 K CA -1.224 55.226 56.287 0.272 0.000 0.871 36 K CB 1.859 34.465 32.500 0.178 0.000 1.404 36 K HN 0.944 nan 8.250 nan 0.000 0.450 37 A N 1.141 124.197 122.820 0.394 0.000 2.374 37 A HA 0.755 5.075 4.320 0.000 0.000 0.317 37 A C -1.072 176.728 177.584 0.360 0.000 1.094 37 A CA -1.021 51.248 52.037 0.388 0.000 0.765 37 A CB 1.164 20.313 19.000 0.248 0.000 1.268 37 A HN 0.878 nan 8.150 nan 0.000 0.438 38 R N 0.216 120.816 120.500 0.166 0.000 2.837 38 R HA 0.739 5.080 4.340 0.000 0.000 0.271 38 R C -1.321 174.958 176.300 -0.036 0.000 0.993 38 R CA -0.519 55.538 56.100 -0.071 0.000 0.931 38 R CB 1.282 31.188 30.300 -0.657 0.000 1.206 38 R HN 0.456 nan 8.270 nan 0.000 0.474 39 T N 2.948 117.470 114.554 -0.053 0.000 2.856 39 T HA 0.411 4.761 4.350 0.000 0.000 0.292 39 T C 0.085 174.746 174.700 -0.064 0.000 0.980 39 T CA -0.529 61.554 62.100 -0.029 0.000 1.091 39 T CB 0.633 69.494 68.868 -0.012 0.000 0.936 39 T HN 0.291 nan 8.240 nan 0.000 0.503 40 L N 4.069 125.272 121.223 -0.035 0.000 2.341 40 L HA 0.392 4.732 4.340 0.000 0.000 0.267 40 L C -1.727 175.128 176.870 -0.024 0.000 1.009 40 L CA -2.675 52.140 54.840 -0.041 0.000 0.819 40 L CB 2.311 44.355 42.059 -0.025 0.000 1.323 40 L HN 0.352 nan 8.230 nan 0.000 0.425 41 P HA 0.037 nan 4.420 nan 0.000 0.222 41 P C 0.282 177.574 177.300 -0.013 0.000 1.153 41 P CA 0.436 63.524 63.100 -0.020 0.000 0.798 41 P CB 0.423 32.109 31.700 -0.023 0.000 0.796 42 G N -1.485 107.307 108.800 -0.013 0.000 2.649 42 G HA2 0.505 4.465 3.960 0.000 0.000 0.290 42 G HA3 0.505 4.465 3.960 0.000 0.000 0.290 42 G C -3.257 171.638 174.900 -0.009 0.000 1.426 42 G CA -1.344 43.750 45.100 -0.009 0.000 0.794 42 G HN -0.328 nan 8.290 nan 0.000 0.483 43 P HA 0.357 nan 4.420 nan 0.000 0.266 43 P C -0.582 176.707 177.300 -0.018 0.000 1.193 43 P CA -0.160 62.934 63.100 -0.010 0.000 0.770 43 P CB 1.092 32.785 31.700 -0.012 0.000 0.836 44 V N 1.954 121.854 119.914 -0.023 0.000 2.760 44 V HA 0.318 4.438 4.120 0.000 0.000 0.309 44 V C 0.713 176.780 176.094 -0.045 0.000 1.077 44 V CA -0.333 61.947 62.300 -0.033 0.000 0.910 44 V CB 2.043 33.846 31.823 -0.032 0.000 1.008 44 V HN 0.644 nan 8.190 nan 0.000 0.424 45 T N -0.725 113.798 114.554 -0.051 0.000 2.975 45 T HA 0.170 4.520 4.350 0.000 0.000 0.257 45 T C 0.076 174.731 174.700 -0.076 0.000 1.003 45 T CA 0.022 62.082 62.100 -0.066 0.000 0.932 45 T CB 0.251 69.083 68.868 -0.060 0.000 1.087 45 T HN 0.635 nan 8.240 nan 0.000 0.512 46 D N 1.737 122.099 120.400 -0.063 0.000 2.344 46 D HA 0.397 5.037 4.640 0.000 0.000 0.239 46 D C -1.889 174.372 176.300 -0.064 0.000 1.064 46 D CA -2.495 51.467 54.000 -0.063 0.000 0.829 46 D CB 2.089 42.860 40.800 -0.048 0.000 1.129 46 D HN -0.239 nan 8.370 nan 0.000 0.506 47 P HA -0.196 nan 4.420 nan 0.000 0.216 47 P C 0.966 178.239 177.300 -0.046 0.000 1.154 47 P CA 1.273 64.334 63.100 -0.065 0.000 0.865 47 P CB 0.046 31.712 31.700 -0.056 0.000 0.789 48 S N -1.515 114.160 115.700 -0.043 0.000 2.561 48 S HA 0.015 4.485 4.470 0.000 0.000 0.225 48 S C 1.402 175.975 174.600 -0.044 0.000 0.977 48 S CA 0.579 58.752 58.200 -0.045 0.000 0.926 48 S CB -0.645 62.529 63.200 -0.043 0.000 0.769 48 S HN 0.237 nan 8.310 nan 0.000 0.533 49 K N 0.510 120.886 120.400 -0.040 0.000 2.374 49 K HA 0.342 4.662 4.320 0.000 0.000 0.196 49 K C -0.233 176.350 176.600 -0.029 0.000 1.023 49 K CA -0.071 56.195 56.287 -0.036 0.000 1.103 49 K CB 0.116 32.596 32.500 -0.035 0.000 0.848 49 K HN 0.370 nan 8.250 nan 0.000 0.528 50 L N 3.454 124.663 121.223 -0.023 0.000 2.292 50 L HA 0.261 4.601 4.340 0.000 0.000 0.284 50 L C -1.981 174.906 176.870 0.028 0.000 1.065 50 L CA -2.192 52.651 54.840 0.005 0.000 0.806 50 L CB 0.616 42.673 42.059 -0.004 0.000 1.175 50 L HN -0.060 nan 8.230 nan 0.000 0.431 51 P HA 0.108 nan 4.420 nan 0.000 0.269 51 P C -0.877 176.495 177.300 0.120 0.000 1.215 51 P CA -0.314 62.801 63.100 0.024 0.000 0.780 51 P CB 0.804 32.478 31.700 -0.043 0.000 0.898 52 K N 0.695 121.155 120.400 0.100 0.000 2.149 52 K HA 0.357 4.677 4.320 0.000 0.000 0.245 52 K C -0.307 176.462 176.600 0.283 0.000 1.024 52 K CA 0.060 56.472 56.287 0.209 0.000 0.899 52 K CB 0.397 32.963 32.500 0.111 0.000 1.038 52 K HN 0.472 nan 8.250 nan 0.000 0.496 53 W N 0.490 121.840 121.300 0.083 0.000 3.003 53 W HA 0.292 4.952 4.660 0.000 0.000 0.362 53 W C -1.483 175.004 176.519 -0.053 0.000 1.213 53 W CA -0.714 56.597 57.345 -0.057 0.000 1.157 53 W CB 0.961 30.250 29.460 -0.286 0.000 1.493 53 W HN 0.776 nan 8.180 nan 0.000 0.589 54 N N 0.927 119.521 118.700 -0.176 0.000 2.647 54 N HA 0.595 5.335 4.740 0.000 0.000 0.266 54 N C -1.670 173.480 175.510 -0.600 0.000 1.373 54 N CA -0.389 52.443 53.050 -0.365 0.000 0.807 54 N CB 3.064 41.403 38.487 -0.247 0.000 1.513 54 N HN 0.427 nan 8.380 nan 0.000 0.505 55 Y N -2.496 117.456 120.300 -0.579 0.000 2.689 55 Y HA 0.440 4.990 4.550 0.000 0.000 0.333 55 Y C -1.292 174.420 175.900 -0.313 0.000 1.190 55 Y CA -1.186 56.587 58.100 -0.545 0.000 1.063 55 Y CB 0.583 38.581 38.460 -0.770 0.000 1.294 55 Y HN 0.402 nan 8.280 nan 0.000 0.466 56 D N 0.936 121.367 120.400 0.052 0.000 2.470 56 D HA 0.185 4.825 4.640 0.000 0.000 0.226 56 D C 1.257 177.644 176.300 0.145 0.000 1.196 56 D CA 0.629 54.640 54.000 0.017 0.000 0.979 56 D CB 0.684 41.511 40.800 0.044 0.000 1.059 56 D HN 0.933 nan 8.370 nan 0.000 0.515 57 G N 2.120 110.862 108.800 -0.096 0.000 2.479 57 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 57 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 57 G C 1.512 176.455 174.900 0.072 0.000 1.115 57 G CA 1.030 46.154 45.100 0.042 0.000 0.757 57 G HN 0.541 nan 8.290 nan 0.000 0.560 58 S N 0.007 115.720 115.700 0.021 0.000 2.447 58 S HA -0.001 4.469 4.470 0.000 0.000 0.233 58 S C 2.086 176.716 174.600 0.050 0.000 1.006 58 S CA 1.593 59.806 58.200 0.022 0.000 0.957 58 S CB -0.176 63.023 63.200 -0.001 0.000 0.773 58 S HN 0.135 nan 8.310 nan 0.000 0.507 59 S N 0.927 116.678 115.700 0.085 0.000 2.556 59 S HA 0.147 4.617 4.470 0.000 0.000 0.216 59 S C 1.171 175.833 174.600 0.103 0.000 0.970 59 S CA 0.540 58.791 58.200 0.084 0.000 0.912 59 S CB 0.355 63.602 63.200 0.079 0.000 0.790 59 S HN 0.904 nan 8.310 nan 0.000 0.504 60 T N -2.231 112.411 114.554 0.148 0.000 3.170 60 T HA 0.438 4.789 4.350 0.000 0.000 0.288 60 T C 1.084 175.851 174.700 0.113 0.000 0.992 60 T CA 0.293 62.480 62.100 0.145 0.000 0.909 60 T CB 0.394 69.418 68.868 0.261 0.000 1.133 60 T HN 0.323 nan 8.240 nan 0.000 0.530 61 G N 1.723 110.574 108.800 0.084 0.000 2.295 61 G HA2 -0.270 3.690 3.960 0.000 0.000 0.287 61 G HA3 -0.270 3.690 3.960 0.000 0.000 0.287 61 G C 0.271 175.203 174.900 0.053 0.000 1.055 61 G CA 0.587 45.720 45.100 0.055 0.000 0.922 61 G HN 0.602 nan 8.290 nan 0.000 0.503 62 Q N -1.447 118.391 119.800 0.063 0.000 2.179 62 Q HA 0.589 4.929 4.340 0.000 0.000 0.244 62 Q C 0.791 176.784 176.000 -0.013 0.000 0.808 62 Q CA 0.694 56.520 55.803 0.040 0.000 0.955 62 Q CB 1.265 30.063 28.738 0.100 0.000 1.141 62 Q HN 1.157 nan 8.270 nan 0.000 0.485 63 A N 1.336 124.146 122.820 -0.015 0.000 2.606 63 A HA 0.670 4.990 4.320 0.000 0.000 0.293 63 A C -2.850 174.717 177.584 -0.028 0.000 1.082 63 A CA -1.279 50.731 52.037 -0.045 0.000 0.685 63 A CB 1.110 20.053 19.000 -0.094 0.000 1.284 63 A HN -0.149 nan 8.150 nan 0.000 0.408 64 P HA 0.280 nan 4.420 nan 0.000 0.276 64 P C 1.019 178.302 177.300 -0.028 0.000 1.252 64 P CA 0.352 63.437 63.100 -0.024 0.000 0.802 64 P CB 0.871 32.557 31.700 -0.024 0.000 1.035 65 G N 1.407 110.195 108.800 -0.019 0.000 2.422 65 G HA2 -0.238 3.723 3.960 0.000 0.000 0.218 65 G HA3 -0.238 3.723 3.960 0.000 0.000 0.218 65 G C 0.898 175.783 174.900 -0.025 0.000 1.146 65 G CA 0.661 45.749 45.100 -0.019 0.000 0.769 65 G HN 0.524 nan 8.290 nan 0.000 0.547 66 E N -0.130 120.055 120.200 -0.024 0.000 2.371 66 E HA 0.107 4.457 4.350 0.000 0.000 0.194 66 E C 0.479 177.060 176.600 -0.033 0.000 1.012 66 E CA 0.664 57.049 56.400 -0.025 0.000 0.860 66 E CB 0.281 29.969 29.700 -0.020 0.000 0.811 66 E HN 0.324 nan 8.360 nan 0.000 0.502 67 D N -0.308 120.068 120.400 -0.040 0.000 2.886 67 D HA 0.096 4.737 4.640 0.000 0.000 0.355 67 D C 0.425 176.681 176.300 -0.073 0.000 1.274 67 D CA -0.025 53.944 54.000 -0.052 0.000 0.836 67 D CB 0.036 40.808 40.800 -0.047 0.000 1.109 67 D HN -0.015 nan 8.370 nan 0.000 0.488 68 S N -0.274 115.379 115.700 -0.077 0.000 2.461 68 S HA 0.043 4.513 4.470 0.000 0.000 0.228 68 S C 0.752 175.253 174.600 -0.165 0.000 1.005 68 S CA 0.027 58.169 58.200 -0.097 0.000 0.942 68 S CB -0.102 63.055 63.200 -0.072 0.000 0.776 68 S HN 0.281 nan 8.310 nan 0.000 0.514 69 E N 1.227 121.326 120.200 -0.168 0.000 2.344 69 E HA 0.408 4.759 4.350 0.000 0.000 0.270 69 E C -1.183 175.229 176.600 -0.314 0.000 1.021 69 E CA -0.246 56.011 56.400 -0.238 0.000 0.887 69 E CB 1.337 30.938 29.700 -0.164 0.000 0.997 69 E HN 0.147 nan 8.360 nan 0.000 0.429 70 V N 4.648 124.242 119.914 -0.533 0.000 2.735 70 V HA 0.351 4.471 4.120 0.000 0.000 0.310 70 V C -0.270 175.487 176.094 -0.561 0.000 1.061 70 V CA -0.924 61.018 62.300 -0.597 0.000 0.913 70 V CB 1.852 33.153 31.823 -0.870 0.000 1.005 70 V HN 0.530 nan 8.190 nan 0.000 0.428 71 I N 4.422 124.825 120.570 -0.278 0.000 2.460 71 I HA 0.502 4.672 4.170 0.000 0.000 0.298 71 I C -0.387 175.750 176.117 0.034 0.000 0.989 71 I CA -0.526 60.732 61.300 -0.071 0.000 1.173 71 I CB 1.663 39.721 38.000 0.096 0.000 1.338 71 I HN 0.400 nan 8.210 nan 0.000 0.456 72 L N 5.824 127.155 121.223 0.180 0.000 2.313 72 L HA 0.376 4.716 4.340 0.000 0.000 0.283 72 L C -1.084 176.128 176.870 0.570 0.000 1.013 72 L CA -0.739 54.289 54.840 0.314 0.000 0.816 72 L CB 1.055 43.302 42.059 0.314 0.000 1.236 72 L HN 0.312 nan 8.230 nan 0.000 0.419 73 Y N 3.361 123.830 120.300 0.282 0.000 2.353 73 Y HA 0.378 4.928 4.550 0.000 0.000 0.340 73 Y C -2.130 173.885 175.900 0.191 0.000 0.972 73 Y CA -3.698 54.540 58.100 0.229 0.000 1.157 73 Y CB 0.866 39.478 38.460 0.254 0.000 1.157 73 Y HN 0.349 nan 8.280 nan 0.000 0.495 74 P HA 0.085 nan 4.420 nan 0.000 0.267 74 P C 0.173 177.539 177.300 0.110 0.000 1.205 74 P CA 0.205 63.367 63.100 0.104 0.000 0.765 74 P CB 1.001 32.703 31.700 0.004 0.000 0.828 75 Q N 1.412 121.270 119.800 0.097 0.000 2.404 75 Q HA 0.364 4.704 4.340 0.000 0.000 0.262 75 Q C 0.210 176.230 176.000 0.033 0.000 0.846 75 Q CA 0.448 56.310 55.803 0.098 0.000 0.978 75 Q CB 0.892 29.724 28.738 0.158 0.000 1.156 75 Q HN 0.496 nan 8.270 nan 0.000 0.548 76 A N 0.782 123.604 122.820 0.003 0.000 2.486 76 A HA 0.709 5.029 4.320 0.000 0.000 0.300 76 A C -1.147 176.277 177.584 -0.267 0.000 1.048 76 A CA -0.527 51.423 52.037 -0.145 0.000 0.696 76 A CB 1.234 20.193 19.000 -0.067 0.000 1.278 76 A HN 0.123 nan 8.150 nan 0.000 0.405 77 I N 1.519 121.801 120.570 -0.479 0.000 2.412 77 I HA 0.617 4.787 4.170 0.000 0.000 0.296 77 I C -1.173 174.474 176.117 -0.784 0.000 0.987 77 I CA -0.375 60.684 61.300 -0.403 0.000 1.180 77 I CB 1.496 39.352 38.000 -0.239 0.000 1.340 77 I HN 0.624 nan 8.210 nan 0.000 0.455 78 F N 3.464 123.397 119.950 -0.030 0.000 2.599 78 F HA 0.440 4.967 4.527 0.000 0.000 0.311 78 F C -0.184 175.602 175.800 -0.023 0.000 1.076 78 F CA -1.067 56.914 58.000 -0.032 0.000 0.937 78 F CB 1.390 40.381 39.000 -0.015 0.000 1.282 78 F HN 0.177 nan 8.300 nan 0.000 0.460 79 K N 0.897 121.382 120.400 0.142 0.000 2.350 79 K HA 0.112 4.432 4.320 0.000 0.000 0.279 79 K C -0.724 175.999 176.600 0.205 0.000 1.027 79 K CA -0.389 55.947 56.287 0.083 0.000 0.969 79 K CB 0.399 32.809 32.500 -0.151 0.000 0.954 79 K HN 0.429 nan 8.250 nan 0.000 0.474 80 D N 4.264 124.797 120.400 0.223 0.000 2.336 80 D HA 0.055 4.695 4.640 0.000 0.000 0.249 80 D C -1.629 174.762 176.300 0.152 0.000 1.213 80 D CA -2.345 51.781 54.000 0.210 0.000 0.870 80 D CB 1.176 42.112 40.800 0.227 0.000 1.076 80 D HN 0.242 nan 8.370 nan 0.000 0.483 81 P HA -0.028 nan 4.420 nan 0.000 0.231 81 P C 1.159 178.125 177.300 -0.557 0.000 1.168 81 P CA 0.481 63.292 63.100 -0.482 0.000 0.779 81 P CB 0.110 31.430 31.700 -0.634 0.000 0.844 82 F N 0.838 120.772 119.950 -0.026 0.000 2.123 82 F HA 0.122 4.649 4.527 0.000 0.000 0.289 82 F C 2.762 178.551 175.800 -0.017 0.000 1.099 82 F CA 0.859 58.842 58.000 -0.030 0.000 1.234 82 F CB -0.896 38.108 39.000 0.008 0.000 1.034 82 F HN -0.306 nan 8.300 nan 0.000 0.479 83 R N 0.120 120.753 120.500 0.223 0.000 2.193 83 R HA 0.079 4.419 4.340 0.000 0.000 0.213 83 R C 0.626 176.978 176.300 0.087 0.000 1.055 83 R CA 0.218 56.402 56.100 0.140 0.000 0.995 83 R CB -0.146 30.246 30.300 0.153 0.000 0.893 83 R HN 0.211 nan 8.270 nan 0.000 0.459 84 R N -1.890 118.653 120.500 0.072 0.000 3.819 84 R HA -0.284 4.056 4.340 0.000 0.000 0.488 84 R C 0.945 177.322 176.300 0.129 0.000 0.241 84 R CA 0.875 57.023 56.100 0.079 0.000 1.530 84 R CB -1.462 28.817 30.300 -0.035 0.000 1.019 84 R HN 0.457 nan 8.270 nan 0.000 0.557 85 G N -0.283 108.592 108.800 0.126 0.000 2.672 85 G HA2 -0.410 3.550 3.960 0.000 0.000 0.324 85 G HA3 -0.410 3.550 3.960 0.000 0.000 0.324 85 G C 0.287 175.245 174.900 0.097 0.000 1.286 85 G CA 0.827 45.986 45.100 0.099 0.000 1.004 85 G HN 0.666 nan 8.290 nan 0.000 0.548 86 N N 2.372 121.111 118.700 0.065 0.000 2.280 86 N HA 0.059 4.799 4.740 0.000 0.000 0.192 86 N C 0.463 176.006 175.510 0.055 0.000 1.109 86 N CA 0.114 53.191 53.050 0.046 0.000 0.855 86 N CB -0.145 38.357 38.487 0.025 0.000 0.974 86 N HN 0.491 nan 8.380 nan 0.000 0.482 87 N N 1.468 120.218 118.700 0.083 0.000 2.482 87 N HA 0.220 4.960 4.740 0.000 0.000 0.260 87 N C 0.349 175.923 175.510 0.107 0.000 1.236 87 N CA 0.137 53.243 53.050 0.094 0.000 0.938 87 N CB 1.485 40.038 38.487 0.110 0.000 1.128 87 N HN 0.175 nan 8.380 nan 0.000 0.448 88 I N -2.442 118.191 120.570 0.105 0.000 2.865 88 I HA 0.520 4.690 4.170 0.000 0.000 0.302 88 I C -1.043 175.147 176.117 0.121 0.000 1.140 88 I CA -1.094 60.264 61.300 0.097 0.000 1.021 88 I CB 1.659 39.682 38.000 0.039 0.000 1.233 88 I HN 0.135 nan 8.210 nan 0.000 0.427 89 L N 4.359 125.667 121.223 0.142 0.000 2.322 89 L HA 0.721 5.061 4.340 0.000 0.000 0.279 89 L C -0.753 176.174 176.870 0.095 0.000 1.036 89 L CA -1.115 53.803 54.840 0.130 0.000 0.807 89 L CB 1.951 44.111 42.059 0.168 0.000 1.226 89 L HN 0.401 nan 8.230 nan 0.000 0.433 90 V N 3.351 123.266 119.914 0.002 0.000 2.447 90 V HA 0.306 4.426 4.120 0.000 0.000 0.292 90 V C -0.073 176.015 176.094 -0.010 0.000 1.021 90 V CA -0.425 61.820 62.300 -0.092 0.000 0.850 90 V CB 1.633 33.197 31.823 -0.432 0.000 1.005 90 V HN 0.681 nan 8.190 nan 0.000 0.426 91 M N 5.034 124.698 119.600 0.107 0.000 2.235 91 M HA 0.535 5.015 4.480 0.000 0.000 0.351 91 M C -0.451 175.941 176.300 0.152 0.000 1.178 91 M CA 0.412 55.808 55.300 0.160 0.000 1.143 91 M CB 0.556 33.329 32.600 0.289 0.000 1.530 91 M HN 0.730 nan 8.290 nan 0.000 0.461 92 C N 2.308 121.720 119.300 0.186 0.000 2.973 92 C HA 0.768 5.228 4.460 0.000 0.000 0.329 92 C C -0.709 174.391 174.990 0.183 0.000 1.327 92 C CA -0.693 58.460 59.018 0.224 0.000 1.632 92 C CB 2.376 30.302 27.740 0.310 0.000 2.098 92 C HN 0.819 nan 8.230 nan 0.000 0.469 93 D N -0.395 120.114 120.400 0.181 0.000 2.738 93 D HA 0.562 5.202 4.640 0.000 0.000 0.237 93 D C -1.407 174.822 176.300 -0.117 0.000 1.123 93 D CA -0.063 53.962 54.000 0.041 0.000 0.856 93 D CB 1.746 42.683 40.800 0.228 0.000 1.552 93 D HN 0.609 nan 8.370 nan 0.000 0.480 94 C N 2.972 122.003 119.300 -0.448 0.000 2.379 94 C HA 0.674 5.134 4.460 0.000 0.000 0.323 94 C C -0.887 173.566 174.990 -0.896 0.000 1.262 94 C CA -0.534 58.199 59.018 -0.475 0.000 1.581 94 C CB -0.532 27.080 27.740 -0.213 0.000 2.221 94 C HN 0.475 nan 8.230 nan 0.000 0.497 95 Y N 0.341 120.424 120.300 -0.361 0.000 2.553 95 Y HA 0.513 5.063 4.550 0.000 0.000 0.347 95 Y C 0.820 176.560 175.900 -0.268 0.000 1.019 95 Y CA -0.713 57.155 58.100 -0.385 0.000 1.032 95 Y CB 1.425 39.514 38.460 -0.619 0.000 1.284 95 Y HN 0.687 nan 8.280 nan 0.000 0.466 96 T N -1.561 112.965 114.554 -0.048 0.000 2.766 96 T HA 0.156 4.506 4.350 0.000 0.000 0.295 96 T C -2.063 172.621 174.700 -0.028 0.000 1.024 96 T CA -1.404 60.657 62.100 -0.064 0.000 1.018 96 T CB 0.955 69.786 68.868 -0.061 0.000 1.002 96 T HN 0.387 nan 8.240 nan 0.000 0.532 97 P HA 0.148 nan 4.420 nan 0.000 0.223 97 P C 1.114 178.413 177.300 -0.002 0.000 1.151 97 P CA 0.682 63.772 63.100 -0.017 0.000 0.787 97 P CB -0.262 31.417 31.700 -0.035 0.000 0.788 98 A N -0.411 122.402 122.820 -0.012 0.000 2.235 98 A HA 0.401 4.721 4.320 0.000 0.000 0.208 98 A C 1.656 179.239 177.584 -0.003 0.000 1.172 98 A CA 0.700 52.731 52.037 -0.009 0.000 0.786 98 A CB -1.460 17.530 19.000 -0.017 0.000 0.804 98 A HN 0.243 nan 8.150 nan 0.000 0.479 99 G N -0.518 108.285 108.800 0.006 0.000 2.147 99 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 99 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 99 G C -0.246 174.643 174.900 -0.017 0.000 1.005 99 G CA 0.258 45.351 45.100 -0.012 0.000 0.713 99 G HN 0.518 nan 8.290 nan 0.000 0.515 100 E N 1.193 121.392 120.200 -0.002 0.000 2.259 100 E HA 0.322 4.672 4.350 0.000 0.000 0.281 100 E C -2.211 174.366 176.600 -0.039 0.000 1.027 100 E CA -1.850 54.523 56.400 -0.046 0.000 0.838 100 E CB 1.516 31.177 29.700 -0.065 0.000 1.066 100 E HN 0.278 nan 8.360 nan 0.000 0.401 101 P HA 0.125 nan 4.420 nan 0.000 0.276 101 P C 0.244 177.341 177.300 -0.339 0.000 1.235 101 P CA -0.240 62.559 63.100 -0.501 0.000 0.772 101 P CB 0.399 31.672 31.700 -0.712 0.000 0.871 102 I N 1.769 122.134 120.570 -0.343 0.000 2.882 102 I HA 0.231 4.401 4.170 0.000 0.000 0.286 102 I C -1.493 174.532 176.117 -0.154 0.000 1.139 102 I CA -2.251 58.928 61.300 -0.202 0.000 1.379 102 I CB -0.470 37.427 38.000 -0.171 0.000 1.410 102 I HN 0.108 nan 8.210 nan 0.000 0.594 103 P HA -0.143 nan 4.420 nan 0.000 0.218 103 P C 1.072 178.345 177.300 -0.044 0.000 1.146 103 P CA 1.617 64.684 63.100 -0.056 0.000 0.813 103 P CB -0.174 31.506 31.700 -0.033 0.000 0.778 104 T N -5.433 109.090 114.554 -0.052 0.000 3.107 104 T HA 0.029 4.379 4.350 0.000 0.000 0.249 104 T C 0.619 175.288 174.700 -0.051 0.000 1.096 104 T CA -0.342 61.740 62.100 -0.029 0.000 1.012 104 T CB -0.989 67.873 68.868 -0.010 0.000 0.977 104 T HN 0.106 nan 8.240 nan 0.000 0.527 105 N N 1.616 120.252 118.700 -0.108 0.000 2.402 105 N HA 0.104 4.844 4.740 0.000 0.000 0.252 105 N C 0.824 176.284 175.510 -0.085 0.000 1.118 105 N CA -0.492 52.466 53.050 -0.154 0.000 0.945 105 N CB 0.273 38.564 38.487 -0.327 0.000 1.147 105 N HN 0.010 nan 8.380 nan 0.000 0.495 106 K N 2.702 123.081 120.400 -0.036 0.000 2.358 106 K HA 0.009 4.329 4.320 0.000 0.000 0.197 106 K C 1.400 177.930 176.600 -0.117 0.000 1.025 106 K CA -0.038 56.261 56.287 0.019 0.000 1.104 106 K CB 0.389 32.979 32.500 0.149 0.000 0.855 106 K HN 0.560 nan 8.250 nan 0.000 0.531 107 R N 0.144 120.410 120.500 -0.390 0.000 2.073 107 R HA -0.106 4.234 4.340 0.000 0.000 0.229 107 R C 1.970 178.149 176.300 -0.201 0.000 1.120 107 R CA 1.058 56.739 56.100 -0.697 0.000 0.967 107 R CB -0.221 29.608 30.300 -0.786 0.000 0.862 107 R HN 0.130 nan 8.270 nan 0.000 0.436 108 Y N 0.980 121.172 120.300 -0.180 0.000 2.097 108 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 108 Y C 2.366 178.257 175.900 -0.016 0.000 1.152 108 Y CA 2.367 60.438 58.100 -0.047 0.000 1.136 108 Y CB -0.168 38.268 38.460 -0.039 0.000 0.975 108 Y HN 0.100 nan 8.280 nan 0.000 0.498 109 S N 0.342 116.078 115.700 0.060 0.000 2.359 109 S HA -0.268 4.202 4.470 0.000 0.000 0.224 109 S C 2.200 176.759 174.600 -0.069 0.000 1.035 109 S CA 1.171 59.360 58.200 -0.017 0.000 1.018 109 S CB -0.877 62.349 63.200 0.043 0.000 0.876 109 S HN 0.636 nan 8.310 nan 0.000 0.448 110 A N 1.494 124.301 122.820 -0.021 0.000 1.969 110 A HA 0.194 4.514 4.320 0.000 0.000 0.218 110 A C 2.346 180.002 177.584 0.119 0.000 1.169 110 A CA 1.554 53.618 52.037 0.046 0.000 0.635 110 A CB -0.993 18.128 19.000 0.202 0.000 0.810 110 A HN 0.513 nan 8.150 nan 0.000 0.445 111 A N -0.201 122.649 122.820 0.050 0.000 1.902 111 A HA -0.148 4.172 4.320 0.000 0.000 0.217 111 A C 2.140 179.733 177.584 0.015 0.000 1.181 111 A CA 1.704 53.790 52.037 0.082 0.000 0.623 111 A CB -0.412 18.583 19.000 -0.009 0.000 0.818 111 A HN 0.444 nan 8.150 nan 0.000 0.443 112 K N -0.459 119.859 120.400 -0.137 0.000 2.032 112 K HA -0.121 4.199 4.320 0.000 0.000 0.209 112 K C 1.879 178.435 176.600 -0.073 0.000 1.048 112 K CA 1.676 57.882 56.287 -0.136 0.000 0.927 112 K CB -0.419 31.960 32.500 -0.202 0.000 0.712 112 K HN 0.574 nan 8.250 nan 0.000 0.441 113 I N -0.008 120.486 120.570 -0.127 0.000 2.286 113 I HA -0.244 3.926 4.170 0.000 0.000 0.248 113 I C 1.750 177.758 176.117 -0.183 0.000 1.115 113 I CA 1.222 62.401 61.300 -0.202 0.000 1.392 113 I CB -0.194 37.596 38.000 -0.350 0.000 1.065 113 I HN 0.027 nan 8.210 nan 0.000 0.418 114 F N 0.136 120.130 119.950 0.073 0.000 2.710 114 F HA -0.016 4.511 4.527 0.000 0.000 0.298 114 F C 2.533 178.380 175.800 0.079 0.000 1.137 114 F CA 0.497 58.560 58.000 0.105 0.000 1.444 114 F CB -0.481 38.598 39.000 0.132 0.000 1.111 114 F HN -0.081 nan 8.300 nan 0.000 0.580 115 S N -0.963 114.843 115.700 0.177 0.000 2.388 115 S HA -0.087 4.383 4.470 0.000 0.000 0.223 115 S C 1.054 175.703 174.600 0.082 0.000 1.034 115 S CA 0.409 58.676 58.200 0.112 0.000 0.963 115 S CB -0.406 62.831 63.200 0.061 0.000 0.827 115 S HN 0.282 nan 8.310 nan 0.000 0.481 116 S N 3.301 119.033 115.700 0.054 0.000 3.074 116 S HA -0.020 4.450 4.470 0.000 0.000 0.359 116 S C -1.821 172.817 174.600 0.063 0.000 1.207 116 S CA -0.835 57.391 58.200 0.043 0.000 1.061 116 S CB 0.470 63.683 63.200 0.021 0.000 0.769 116 S HN 0.067 nan 8.310 nan 0.000 0.512 117 P HA -0.086 nan 4.420 nan 0.000 0.223 117 P C 1.379 178.716 177.300 0.062 0.000 1.151 117 P CA 0.854 63.989 63.100 0.059 0.000 0.787 117 P CB 0.016 31.742 31.700 0.044 0.000 0.788 118 E N -0.261 119.974 120.200 0.058 0.000 2.285 118 E HA -0.042 4.308 4.350 0.000 0.000 0.194 118 E C 1.650 178.297 176.600 0.080 0.000 0.997 118 E CA 0.848 57.283 56.400 0.059 0.000 0.845 118 E CB -1.110 28.620 29.700 0.049 0.000 0.782 118 E HN 0.100 nan 8.360 nan 0.000 0.491 119 V N 1.998 121.971 119.914 0.098 0.000 2.300 119 V HA -0.073 4.047 4.120 0.000 0.000 0.241 119 V C 2.698 178.893 176.094 0.169 0.000 1.034 119 V CA 1.604 63.990 62.300 0.142 0.000 1.021 119 V CB -0.834 31.071 31.823 0.137 0.000 0.662 119 V HN 0.389 nan 8.190 nan 0.000 0.458 120 A N 0.302 123.220 122.820 0.164 0.000 1.958 120 A HA -0.277 4.043 4.320 0.000 0.000 0.221 120 A C 2.341 179.992 177.584 0.113 0.000 1.178 120 A CA 2.608 54.740 52.037 0.158 0.000 0.642 120 A CB -0.858 18.220 19.000 0.129 0.000 0.816 120 A HN 0.632 nan 8.150 nan 0.000 0.453 121 A N -1.170 121.700 122.820 0.083 0.000 1.969 121 A HA -0.085 4.236 4.320 0.000 0.000 0.218 121 A C 1.915 179.519 177.584 0.034 0.000 1.169 121 A CA 1.459 53.527 52.037 0.052 0.000 0.635 121 A CB -0.306 18.719 19.000 0.041 0.000 0.810 121 A HN 0.478 nan 8.150 nan 0.000 0.445 122 E N -0.441 119.788 120.200 0.048 0.000 2.358 122 E HA -0.071 4.279 4.350 0.000 0.000 0.195 122 E C -0.073 176.515 176.600 -0.019 0.000 1.010 122 E CA 0.295 56.704 56.400 0.014 0.000 0.856 122 E CB -0.156 29.573 29.700 0.047 0.000 0.795 122 E HN 0.673 nan 8.360 nan 0.000 0.504 123 E N 1.141 121.372 120.200 0.052 0.000 2.369 123 E HA -0.156 4.194 4.350 0.000 0.000 0.165 123 E C -2.405 174.217 176.600 0.036 0.000 1.622 123 E CA -0.270 56.174 56.400 0.073 0.000 0.660 123 E CB -0.281 29.433 29.700 0.023 0.000 1.085 123 E HN 0.082 nan 8.360 nan 0.000 0.346 124 P HA 0.170 nan 4.420 nan 0.000 0.277 124 P C -0.617 176.804 177.300 0.201 0.000 1.240 124 P CA -0.055 63.077 63.100 0.054 0.000 0.798 124 P CB 0.442 32.310 31.700 0.281 0.000 0.979 125 W N 1.784 122.866 121.300 -0.364 0.000 2.656 125 W HA 0.417 5.077 4.660 0.000 0.000 0.327 125 W C -0.888 175.393 176.519 -0.397 0.000 1.041 125 W CA -0.048 57.143 57.345 -0.257 0.000 1.229 125 W CB 0.901 30.249 29.460 -0.186 0.000 1.397 125 W HN 0.291 nan 8.180 nan 0.000 0.479 126 Y N 1.219 121.626 120.300 0.178 0.000 2.391 126 Y HA 0.634 5.184 4.550 0.000 0.000 0.341 126 Y C 0.716 176.593 175.900 -0.038 0.000 0.965 126 Y CA -1.299 56.861 58.100 0.100 0.000 1.067 126 Y CB 2.138 40.651 38.460 0.089 0.000 1.199 126 Y HN 0.484 nan 8.280 nan 0.000 0.450 127 G N 3.230 112.076 108.800 0.076 0.000 2.437 127 G HA2 0.548 4.508 3.960 0.000 0.000 0.315 127 G HA3 0.548 4.508 3.960 0.000 0.000 0.315 127 G C -1.476 173.422 174.900 -0.004 0.000 1.210 127 G CA -0.539 44.545 45.100 -0.025 0.000 0.943 127 G HN 0.609 nan 8.290 nan 0.000 0.471 128 I N -0.015 120.535 120.570 -0.034 0.000 2.441 128 I HA 0.582 4.752 4.170 0.000 0.000 0.295 128 I C -0.410 175.624 176.117 -0.138 0.000 0.994 128 I CA -0.913 60.339 61.300 -0.080 0.000 1.144 128 I CB 1.940 39.863 38.000 -0.128 0.000 1.314 128 I HN 0.416 nan 8.210 nan 0.000 0.445 129 E N 5.526 125.635 120.200 -0.152 0.000 2.028 129 E HA 0.208 4.558 4.350 0.000 0.000 0.266 129 E C -1.043 175.346 176.600 -0.351 0.000 0.962 129 E CA -0.566 55.707 56.400 -0.213 0.000 0.784 129 E CB 1.006 30.628 29.700 -0.129 0.000 1.114 129 E HN 0.505 nan 8.360 nan 0.000 0.414 130 Q N 3.231 122.698 119.800 -0.555 0.000 2.337 130 Q HA 0.075 4.415 4.340 0.000 0.000 0.255 130 Q C -0.854 174.927 176.000 -0.366 0.000 0.997 130 Q CA 0.232 55.675 55.803 -0.600 0.000 0.925 130 Q CB 0.462 28.546 28.738 -1.089 0.000 1.212 130 Q HN 0.339 nan 8.270 nan 0.000 0.436 131 E N 3.430 123.523 120.200 -0.179 0.000 2.242 131 E HA 0.452 4.802 4.350 0.000 0.000 0.275 131 E C -0.996 175.672 176.600 0.113 0.000 1.002 131 E CA -0.648 55.696 56.400 -0.094 0.000 0.841 131 E CB 1.030 30.631 29.700 -0.165 0.000 1.109 131 E HN 0.653 nan 8.360 nan 0.000 0.394 132 Y N -2.052 118.225 120.300 -0.038 0.000 2.705 132 Y HA 0.627 5.177 4.550 0.000 0.000 0.332 132 Y C -0.926 174.909 175.900 -0.108 0.000 1.221 132 Y CA -1.194 56.837 58.100 -0.115 0.000 1.059 132 Y CB 1.270 39.597 38.460 -0.222 0.000 1.298 132 Y HN 0.213 nan 8.280 nan 0.000 0.459 133 T N 2.472 116.985 114.554 -0.069 0.000 2.876 133 T HA 0.582 4.933 4.350 0.000 0.000 0.289 133 T C -0.931 173.720 174.700 -0.082 0.000 1.014 133 T CA -0.702 61.314 62.100 -0.140 0.000 0.986 133 T CB 1.486 70.222 68.868 -0.219 0.000 1.021 133 T HN 0.616 nan 8.240 nan 0.000 0.458 134 L N 3.164 124.352 121.223 -0.059 0.000 2.307 134 L HA 0.646 4.986 4.340 0.000 0.000 0.282 134 L C -0.634 176.132 176.870 -0.173 0.000 1.051 134 L CA -0.861 53.947 54.840 -0.054 0.000 0.804 134 L CB 0.983 43.072 42.059 0.050 0.000 1.197 134 L HN 0.369 nan 8.230 nan 0.000 0.431 135 L N 2.658 123.780 121.223 -0.168 0.000 2.388 135 L HA 0.422 4.762 4.340 0.000 0.000 0.264 135 L C -0.526 176.263 176.870 -0.135 0.000 0.998 135 L CA -0.807 53.910 54.840 -0.206 0.000 0.817 135 L CB 2.444 44.383 42.059 -0.201 0.000 1.338 135 L HN 0.583 nan 8.230 nan 0.000 0.414 136 Q N 2.336 122.065 119.800 -0.117 0.000 2.297 136 Q HA 0.117 4.457 4.340 0.000 0.000 0.267 136 Q C -0.261 175.704 176.000 -0.057 0.000 1.006 136 Q CA 0.064 55.827 55.803 -0.067 0.000 0.896 136 Q CB 1.206 29.924 28.738 -0.034 0.000 1.186 136 Q HN 0.278 nan 8.270 nan 0.000 0.392 137 K N 2.578 122.945 120.400 -0.055 0.000 2.527 137 K HA -0.195 4.125 4.320 0.000 0.000 0.278 137 K C -0.296 176.277 176.600 -0.045 0.000 0.981 137 K CA 0.515 56.770 56.287 -0.053 0.000 1.009 137 K CB 0.375 32.845 32.500 -0.050 0.000 0.895 137 K HN 0.678 nan 8.250 nan 0.000 0.493 138 D N 0.215 120.588 120.400 -0.045 0.000 3.164 138 D HA -0.239 4.402 4.640 0.000 0.000 0.194 138 D C 1.144 177.419 176.300 -0.042 0.000 1.437 138 D CA 2.599 56.574 54.000 -0.041 0.000 2.125 138 D CB -1.199 39.577 40.800 -0.040 0.000 1.321 138 D HN 0.809 nan 8.370 nan 0.000 0.465 139 T N -2.192 112.338 114.554 -0.039 0.000 3.014 139 T HA 0.054 4.404 4.350 0.000 0.000 0.263 139 T C 0.880 175.577 174.700 -0.005 0.000 1.078 139 T CA 1.336 63.410 62.100 -0.042 0.000 1.135 139 T CB 0.058 68.899 68.868 -0.045 0.000 0.895 139 T HN 0.204 nan 8.240 nan 0.000 0.480 140 N N 0.082 118.782 118.700 0.001 0.000 2.776 140 N HA -0.121 4.619 4.740 0.000 0.000 0.250 140 N C -0.863 174.678 175.510 0.051 0.000 1.112 140 N CA 0.689 53.735 53.050 -0.006 0.000 0.733 140 N CB -1.766 36.712 38.487 -0.015 0.000 1.097 140 N HN 0.774 nan 8.380 nan 0.000 0.558 141 W N 0.522 121.668 121.300 -0.257 0.000 2.570 141 W HA 0.405 5.065 4.660 0.000 0.000 0.337 141 W C -2.301 173.937 176.519 -0.469 0.000 1.067 141 W CA -1.947 55.180 57.345 -0.363 0.000 1.229 141 W CB 1.425 30.721 29.460 -0.274 0.000 1.355 141 W HN -0.133 nan 8.180 nan 0.000 0.555 142 P HA -0.067 nan 4.420 nan 0.000 0.265 142 P C 0.056 176.915 177.300 -0.735 0.000 1.193 142 P CA 0.334 62.723 63.100 -1.184 0.000 0.765 142 P CB 0.415 30.676 31.700 -2.400 0.000 0.823 143 L N 3.347 124.335 121.223 -0.391 0.000 2.601 143 L HA -0.034 4.306 4.340 0.000 0.000 0.277 143 L C 1.531 178.236 176.870 -0.276 0.000 1.219 143 L CA 1.647 56.365 54.840 -0.202 0.000 0.915 143 L CB -0.679 41.344 42.059 -0.060 0.000 1.160 143 L HN 0.853 nan 8.230 nan 0.000 0.494 144 G N 2.931 111.509 108.800 -0.371 0.000 2.241 144 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 144 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 144 G C -0.355 174.215 174.900 -0.550 0.000 0.998 144 G CA -0.113 44.424 45.100 -0.938 0.000 0.621 144 G HN 0.571 nan 8.290 nan 0.000 0.519 145 W N 3.020 123.984 121.300 -0.559 0.000 2.261 145 W HA 0.580 5.240 4.660 0.000 0.000 0.323 145 W C -1.486 174.973 176.519 -0.100 0.000 1.243 145 W CA -2.283 54.851 57.345 -0.350 0.000 1.210 145 W CB 0.111 29.240 29.460 -0.552 0.000 1.149 145 W HN 0.035 nan 8.180 nan 0.000 0.562 146 P HA 0.220 nan 4.420 nan 0.000 0.274 146 P C -0.381 177.040 177.300 0.202 0.000 1.231 146 P CA -0.207 62.974 63.100 0.135 0.000 0.790 146 P CB 1.041 32.786 31.700 0.075 0.000 0.951 147 I N 0.841 121.440 120.570 0.047 0.000 2.533 147 I HA 0.258 4.428 4.170 0.000 0.000 0.284 147 I C 1.543 177.492 176.117 -0.280 0.000 1.109 147 I CA 0.508 61.715 61.300 -0.155 0.000 1.412 147 I CB -0.612 37.295 38.000 -0.155 0.000 1.396 147 I HN 0.692 nan 8.210 nan 0.000 0.543 148 G N 3.778 112.191 108.800 -0.645 0.000 2.221 148 G HA2 0.001 3.961 3.960 0.000 0.000 0.265 148 G HA3 0.001 3.961 3.960 0.000 0.000 0.265 148 G C 0.164 174.906 174.900 -0.263 0.000 1.041 148 G CA 0.032 44.813 45.100 -0.530 0.000 0.807 148 G HN 1.278 nan 8.290 nan 0.000 0.502 149 G N -1.843 106.858 108.800 -0.164 0.000 2.619 149 G HA2 0.798 4.759 3.960 0.000 0.000 0.305 149 G HA3 0.798 4.759 3.960 0.000 0.000 0.305 149 G C -1.301 173.560 174.900 -0.065 0.000 1.330 149 G CA -0.836 44.262 45.100 -0.004 0.000 0.789 149 G HN 0.614 nan 8.290 nan 0.000 0.487 150 F N 0.494 120.552 119.950 0.180 0.000 2.599 150 F HA 0.662 5.189 4.527 0.000 0.000 0.311 150 F C -1.808 173.865 175.800 -0.212 0.000 1.076 150 F CA -1.437 56.503 58.000 -0.099 0.000 0.937 150 F CB 2.341 41.374 39.000 0.055 0.000 1.282 150 F HN 0.341 nan 8.300 nan 0.000 0.460 151 P HA 0.278 nan 4.420 nan 0.000 0.289 151 P C -0.125 177.241 177.300 0.110 0.000 1.299 151 P CA -0.327 62.672 63.100 -0.168 0.000 0.766 151 P CB 0.399 31.830 31.700 -0.448 0.000 1.226 152 G N 0.224 109.147 108.800 0.205 0.000 2.690 152 G HA2 0.290 4.250 3.960 0.000 0.000 0.239 152 G HA3 0.290 4.250 3.960 0.000 0.000 0.239 152 G C -2.337 172.745 174.900 0.303 0.000 1.233 152 G CA -0.590 44.636 45.100 0.209 0.000 0.847 152 G HN 0.371 nan 8.290 nan 0.000 0.588 153 P HA 0.105 nan 4.420 nan 0.000 0.272 153 P C 0.078 177.467 177.300 0.149 0.000 1.230 153 P CA -0.295 62.823 63.100 0.030 0.000 0.788 153 P CB 0.484 32.128 31.700 -0.093 0.000 0.949 154 Q N 0.044 119.918 119.800 0.122 0.000 2.414 154 Q HA 0.281 4.621 4.340 0.000 0.000 0.288 154 Q C 1.098 177.125 176.000 0.045 0.000 1.086 154 Q CA 1.490 57.441 55.803 0.246 0.000 0.943 154 Q CB -0.079 28.757 28.738 0.162 0.000 1.282 154 Q HN 0.837 nan 8.270 nan 0.000 0.438 155 G N 1.463 110.272 108.800 0.014 0.000 4.083 155 G HA2 -0.152 3.809 3.960 0.000 0.000 0.179 155 G HA3 -0.152 3.809 3.960 0.000 0.000 0.179 155 G C -1.828 172.976 174.900 -0.161 0.000 2.061 155 G CA -0.035 45.014 45.100 -0.085 0.000 1.122 155 G HN 0.618 nan 8.290 nan 0.000 0.350 156 P HA 0.271 nan 4.420 nan 0.000 0.249 156 P C 0.768 177.874 177.300 -0.322 0.000 1.229 156 P CA 0.515 63.398 63.100 -0.363 0.000 0.788 156 P CB -0.189 31.258 31.700 -0.422 0.000 1.072 157 Y N -1.502 118.803 120.300 0.008 0.000 2.269 157 Y HA 0.005 4.555 4.550 0.000 0.000 0.294 157 Y C 1.356 177.204 175.900 -0.087 0.000 1.120 157 Y CA -0.447 57.620 58.100 -0.055 0.000 1.159 157 Y CB -0.888 37.559 38.460 -0.021 0.000 1.024 157 Y HN -0.177 nan 8.280 nan 0.000 0.532 158 Y N 1.199 121.505 120.300 0.009 0.000 2.804 158 Y HA -0.039 4.511 4.550 0.000 0.000 0.338 158 Y C 0.763 176.617 175.900 -0.076 0.000 1.252 158 Y CA -0.636 57.429 58.100 -0.057 0.000 1.576 158 Y CB -0.160 38.286 38.460 -0.024 0.000 1.223 158 Y HN 0.383 nan 8.280 nan 0.000 0.536 159 C N 3.997 122.935 119.300 -0.603 0.000 4.259 159 C HA -0.208 4.252 4.460 0.000 0.000 0.294 159 C C 1.253 176.126 174.990 -0.195 0.000 1.459 159 C CA 0.546 59.297 59.018 -0.444 0.000 2.016 159 C CB -2.437 24.978 27.740 -0.541 0.000 1.274 159 C HN 1.246 nan 8.230 nan 0.000 0.792 160 G N -0.412 108.293 108.800 -0.158 0.000 2.528 160 G HA2 0.720 4.680 3.960 0.000 0.000 0.289 160 G HA3 0.720 4.680 3.960 0.000 0.000 0.289 160 G C -0.496 174.371 174.900 -0.054 0.000 1.192 160 G CA -0.112 44.935 45.100 -0.087 0.000 0.921 160 G HN 1.124 nan 8.290 nan 0.000 0.512 161 I N -2.910 117.638 120.570 -0.037 0.000 2.865 161 I HA 0.911 5.081 4.170 0.000 0.000 0.302 161 I C 0.128 176.229 176.117 -0.027 0.000 1.140 161 I CA -0.796 60.496 61.300 -0.013 0.000 1.021 161 I CB 2.269 40.271 38.000 0.003 0.000 1.233 161 I HN 1.350 nan 8.210 nan 0.000 0.427 162 G N 2.357 111.146 108.800 -0.018 0.000 2.484 162 G HA2 0.268 4.228 3.960 0.000 0.000 0.685 162 G HA3 0.268 4.228 3.960 0.000 0.000 0.685 162 G C 0.089 174.969 174.900 -0.033 0.000 1.294 162 G CA -0.221 44.869 45.100 -0.016 0.000 0.879 162 G HN 1.386 nan 8.290 nan 0.000 0.646 163 A N -0.299 122.525 122.820 0.007 0.000 2.019 163 A HA 0.155 4.475 4.320 0.000 0.000 0.219 163 A C 1.909 179.527 177.584 0.056 0.000 1.164 163 A CA 2.410 54.470 52.037 0.038 0.000 0.644 163 A CB -0.359 18.689 19.000 0.079 0.000 0.805 163 A HN 1.181 nan 8.150 nan 0.000 0.449 164 E N 0.008 120.237 120.200 0.049 0.000 2.479 164 E HA 0.080 4.430 4.350 0.000 0.000 0.193 164 E C 1.241 177.877 176.600 0.061 0.000 1.049 164 E CA 0.737 57.224 56.400 0.145 0.000 0.870 164 E CB 0.030 29.811 29.700 0.135 0.000 0.944 164 E HN 0.666 nan 8.360 nan 0.000 0.492 165 K N -0.176 120.114 120.400 -0.183 0.000 2.387 165 K HA 0.209 4.529 4.320 0.000 0.000 0.197 165 K C 0.419 176.687 176.600 -0.554 0.000 1.127 165 K CA 0.347 56.540 56.287 -0.157 0.000 0.950 165 K CB 0.832 33.285 32.500 -0.079 0.000 1.017 165 K HN 0.000 nan 8.250 nan 0.000 0.519 166 S N 1.310 116.604 115.700 -0.676 0.000 2.669 166 S HA 0.466 4.937 4.470 0.000 0.000 0.315 166 S C -1.238 173.164 174.600 -0.329 0.000 1.106 166 S CA -0.831 57.132 58.200 -0.395 0.000 1.107 166 S CB 0.087 63.254 63.200 -0.057 0.000 0.990 166 S HN 0.063 nan 8.310 nan 0.000 0.471 167 F N 3.167 123.316 119.950 0.331 0.000 2.361 167 F HA 0.630 5.157 4.527 0.000 0.000 0.364 167 F C 1.385 177.394 175.800 0.348 0.000 1.120 167 F CA -0.516 57.656 58.000 0.287 0.000 1.102 167 F CB 1.206 40.319 39.000 0.187 0.000 1.183 167 F HN 0.848 nan 8.300 nan 0.000 0.476 168 G N 2.290 111.266 108.800 0.292 0.000 2.130 168 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 168 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 168 G C 1.344 176.104 174.900 -0.234 0.000 0.999 168 G CA 0.133 45.262 45.100 0.048 0.000 0.686 168 G HN 0.654 nan 8.290 nan 0.000 0.515 169 R N 0.073 120.469 120.500 -0.173 0.000 2.117 169 R HA -0.136 4.204 4.340 0.000 0.000 0.243 169 R C 2.145 178.302 176.300 -0.239 0.000 1.143 169 R CA 2.093 57.989 56.100 -0.340 0.000 0.968 169 R CB -0.335 29.931 30.300 -0.057 0.000 0.863 169 R HN 0.419 nan 8.270 nan 0.000 0.444 170 D N 0.412 120.740 120.400 -0.120 0.000 2.412 170 D HA -0.269 4.371 4.640 0.000 0.000 0.191 170 D C 1.739 177.972 176.300 -0.112 0.000 1.019 170 D CA 2.172 56.120 54.000 -0.086 0.000 0.866 170 D CB -0.332 40.437 40.800 -0.051 0.000 0.966 170 D HN 0.285 nan 8.370 nan 0.000 0.459 171 I N -0.169 120.310 120.570 -0.151 0.000 2.179 171 I HA -0.248 3.922 4.170 0.000 0.000 0.242 171 I C 2.437 178.465 176.117 -0.148 0.000 1.088 171 I CA 0.598 61.817 61.300 -0.135 0.000 1.357 171 I CB -0.175 37.736 38.000 -0.148 0.000 1.051 171 I HN -0.042 nan 8.210 nan 0.000 0.409 172 V N 0.549 120.282 119.914 -0.301 0.000 2.255 172 V HA -0.329 3.791 4.120 0.000 0.000 0.247 172 V C 2.093 178.164 176.094 -0.038 0.000 1.051 172 V CA 2.125 64.274 62.300 -0.252 0.000 1.018 172 V CB -0.718 30.732 31.823 -0.622 0.000 0.641 172 V HN 0.403 nan 8.190 nan 0.000 0.445 173 D N 0.065 120.434 120.400 -0.052 0.000 2.178 173 D HA -0.103 4.537 4.640 0.000 0.000 0.201 173 D C 2.199 178.520 176.300 0.035 0.000 0.980 173 D CA 1.555 55.582 54.000 0.045 0.000 0.842 173 D CB -0.245 40.555 40.800 0.001 0.000 0.948 173 D HN 0.445 nan 8.370 nan 0.000 0.472 174 A N 0.531 123.349 122.820 -0.004 0.000 1.858 174 A HA -0.236 4.084 4.320 0.000 0.000 0.216 174 A C 2.118 179.697 177.584 -0.009 0.000 1.190 174 A CA 1.687 53.711 52.037 -0.020 0.000 0.617 174 A CB -0.973 18.015 19.000 -0.020 0.000 0.827 174 A HN 0.369 nan 8.150 nan 0.000 0.443 175 H N -2.024 116.998 119.070 -0.080 0.000 2.289 175 H HA -0.238 4.318 4.556 0.000 0.000 0.296 175 H C 1.989 177.281 175.328 -0.060 0.000 1.091 175 H CA 2.365 58.342 56.048 -0.119 0.000 1.274 175 H CB -0.558 29.095 29.762 -0.183 0.000 1.364 175 H HN 0.662 nan 8.280 nan 0.000 0.490 176 Y N 1.419 121.659 120.300 -0.100 0.000 2.030 176 Y HA -0.331 4.219 4.550 0.000 0.000 0.272 176 Y C 2.828 178.626 175.900 -0.170 0.000 1.185 176 Y CA 1.883 59.908 58.100 -0.126 0.000 1.120 176 Y CB 0.054 38.501 38.460 -0.021 0.000 0.955 176 Y HN 0.238 nan 8.280 nan 0.000 0.495 177 K N -0.153 120.238 120.400 -0.015 0.000 2.057 177 K HA -0.170 4.150 4.320 0.000 0.000 0.206 177 K C 2.313 178.848 176.600 -0.108 0.000 1.050 177 K CA 0.825 57.048 56.287 -0.106 0.000 0.935 177 K CB -0.371 32.052 32.500 -0.128 0.000 0.715 177 K HN 0.382 nan 8.250 nan 0.000 0.439 178 A N 1.546 124.255 122.820 -0.185 0.000 1.884 178 A HA -0.273 4.047 4.320 0.000 0.000 0.219 178 A C 2.512 179.972 177.584 -0.207 0.000 1.197 178 A CA 1.972 53.849 52.037 -0.267 0.000 0.637 178 A CB -1.281 17.495 19.000 -0.373 0.000 0.827 178 A HN 0.445 nan 8.150 nan 0.000 0.450 179 C N -1.033 118.077 119.300 -0.316 0.000 2.413 179 C HA -0.094 4.366 4.460 0.000 0.000 0.277 179 C C 2.679 177.604 174.990 -0.108 0.000 1.228 179 C CA 1.103 59.947 59.018 -0.291 0.000 1.731 179 C CB -1.621 25.844 27.740 -0.458 0.000 2.042 179 C HN 0.645 nan 8.230 nan 0.000 0.468 180 L N -0.506 120.696 121.223 -0.036 0.000 2.013 180 L HA -0.242 4.099 4.340 0.000 0.000 0.212 180 L C 2.498 179.379 176.870 0.017 0.000 1.073 180 L CA 2.179 57.022 54.840 0.004 0.000 0.753 180 L CB -0.840 41.218 42.059 -0.002 0.000 0.890 180 L HN 0.478 nan 8.230 nan 0.000 0.432 181 Y N 0.458 120.697 120.300 -0.102 0.000 2.181 181 Y HA -0.265 4.285 4.550 0.000 0.000 0.288 181 Y C 2.434 178.300 175.900 -0.057 0.000 1.146 181 Y CA 1.417 59.465 58.100 -0.086 0.000 1.164 181 Y CB -0.185 38.204 38.460 -0.118 0.000 0.982 181 Y HN 0.104 nan 8.280 nan 0.000 0.515 182 A N -0.195 122.675 122.820 0.084 0.000 2.015 182 A HA 0.145 4.465 4.320 0.000 0.000 0.219 182 A C 1.986 179.626 177.584 0.094 0.000 1.163 182 A CA 1.506 53.581 52.037 0.063 0.000 0.646 182 A CB -1.292 17.724 19.000 0.027 0.000 0.806 182 A HN 1.099 nan 8.150 nan 0.000 0.448 183 G N -1.810 107.023 108.800 0.055 0.000 2.154 183 G HA2 -0.124 3.836 3.960 0.000 0.000 0.186 183 G HA3 -0.124 3.836 3.960 0.000 0.000 0.186 183 G C -0.052 174.949 174.900 0.169 0.000 1.000 183 G CA -0.085 45.079 45.100 0.108 0.000 0.664 183 G HN 0.306 nan 8.290 nan 0.000 0.513 184 I N 1.235 121.829 120.570 0.040 0.000 2.588 184 I HA 0.127 4.297 4.170 0.000 0.000 0.283 184 I C 0.721 176.837 176.117 -0.001 0.000 1.119 184 I CA -0.559 60.722 61.300 -0.031 0.000 1.419 184 I CB 0.778 38.668 38.000 -0.183 0.000 1.394 184 I HN 0.149 nan 8.210 nan 0.000 0.562 185 N N 6.964 125.671 118.700 0.013 0.000 2.671 185 N HA 0.140 4.881 4.740 0.000 0.000 0.274 185 N C -0.601 174.909 175.510 0.000 0.000 1.188 185 N CA 0.035 53.084 53.050 -0.003 0.000 1.065 185 N CB -0.140 38.329 38.487 -0.030 0.000 1.415 185 N HN 0.582 nan 8.380 nan 0.000 0.511 186 I N 1.976 122.559 120.570 0.022 0.000 2.336 186 I HA 0.201 4.371 4.170 0.000 0.000 0.292 186 I C 0.956 177.109 176.117 0.059 0.000 0.991 186 I CA -0.182 61.138 61.300 0.034 0.000 1.227 186 I CB 0.965 38.964 38.000 -0.002 0.000 1.366 186 I HN 0.482 nan 8.210 nan 0.000 0.466 187 S N 4.769 120.485 115.700 0.026 0.000 2.492 187 S HA 0.561 5.032 4.470 0.000 0.000 0.218 187 S C 0.647 175.271 174.600 0.041 0.000 1.016 187 S CA 0.185 58.406 58.200 0.035 0.000 0.916 187 S CB 0.340 63.539 63.200 -0.001 0.000 0.791 187 S HN 0.977 nan 8.310 nan 0.000 0.513 188 G N 0.833 109.591 108.800 -0.070 0.000 2.316 188 G HA2 0.448 4.408 3.960 0.000 0.000 0.296 188 G HA3 0.448 4.408 3.960 0.000 0.000 0.296 188 G C -1.604 173.172 174.900 -0.206 0.000 1.399 188 G CA -0.542 44.481 45.100 -0.128 0.000 0.833 188 G HN 0.782 nan 8.290 nan 0.000 0.565 189 I N -1.933 118.548 120.570 -0.149 0.000 3.174 189 I HA 0.985 5.155 4.170 0.000 0.000 0.313 189 I C -1.000 175.166 176.117 0.082 0.000 1.155 189 I CA -1.403 59.887 61.300 -0.016 0.000 0.977 189 I CB 2.848 40.819 38.000 -0.049 0.000 1.248 189 I HN 0.983 nan 8.210 nan 0.000 0.453 190 N N 0.516 119.303 118.700 0.145 0.000 2.935 190 N HA 0.500 5.240 4.740 0.000 0.000 0.248 190 N C -0.903 174.625 175.510 0.031 0.000 1.276 190 N CA -0.796 52.294 53.050 0.067 0.000 0.906 190 N CB 1.214 39.654 38.487 -0.077 0.000 1.564 190 N HN 1.002 nan 8.380 nan 0.000 0.500 191 G N 0.220 108.872 108.800 -0.247 0.000 2.406 191 G HA2 0.321 4.281 3.960 0.000 0.000 0.251 191 G HA3 0.321 4.281 3.960 0.000 0.000 0.251 191 G C -0.366 174.184 174.900 -0.583 0.000 1.271 191 G CA -0.184 44.381 45.100 -0.891 0.000 0.859 191 G HN 0.553 nan 8.290 nan 0.000 0.540 192 E N 0.793 120.672 120.200 -0.535 0.000 2.504 192 E HA 0.211 4.561 4.350 0.000 0.000 0.253 192 E C 1.687 178.273 176.600 -0.023 0.000 1.151 192 E CA -0.774 55.528 56.400 -0.163 0.000 0.972 192 E CB 1.515 31.134 29.700 -0.134 0.000 1.247 192 E HN 0.125 nan 8.360 nan 0.000 0.519 193 V N 0.553 120.550 119.914 0.138 0.000 2.427 193 V HA -0.134 3.986 4.120 0.000 0.000 0.248 193 V C 1.535 177.760 176.094 0.219 0.000 1.051 193 V CA 1.313 63.732 62.300 0.198 0.000 1.048 193 V CB -0.258 31.652 31.823 0.146 0.000 0.666 193 V HN 0.533 nan 8.190 nan 0.000 0.456 194 M N 3.163 122.845 119.600 0.137 0.000 2.146 194 M HA 0.338 4.818 4.480 0.000 0.000 0.357 194 M C -2.552 173.737 176.300 -0.017 0.000 1.261 194 M CA -1.909 53.494 55.300 0.173 0.000 1.106 194 M CB 1.645 34.352 32.600 0.178 0.000 1.612 194 M HN -0.037 nan 8.290 nan 0.000 0.470 195 P HA 0.102 nan 4.420 nan 0.000 0.263 195 P C 0.470 177.845 177.300 0.125 0.000 1.195 195 P CA 1.078 63.987 63.100 -0.319 0.000 0.762 195 P CB 0.527 31.736 31.700 -0.817 0.000 0.799 196 G N 1.771 110.654 108.800 0.138 0.000 2.176 196 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 196 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 196 G C 0.003 174.903 174.900 0.001 0.000 0.986 196 G CA -0.099 45.098 45.100 0.161 0.000 0.643 196 G HN 0.703 nan 8.290 nan 0.000 0.522 197 Q N -0.467 119.197 119.800 -0.228 0.000 2.293 197 Q HA 0.622 4.962 4.340 0.000 0.000 0.261 197 Q C -0.660 174.997 176.000 -0.571 0.000 0.960 197 Q CA -0.980 54.645 55.803 -0.296 0.000 0.882 197 Q CB 1.072 29.681 28.738 -0.216 0.000 1.275 197 Q HN 0.336 nan 8.270 nan 0.000 0.445 198 W N 1.288 122.225 121.300 -0.605 0.000 3.055 198 W HA 0.544 5.205 4.660 0.000 0.000 0.340 198 W C -0.719 175.445 176.519 -0.590 0.000 1.180 198 W CA -0.519 56.489 57.345 -0.562 0.000 1.077 198 W CB 1.488 30.630 29.460 -0.530 0.000 1.479 198 W HN 0.577 nan 8.180 nan 0.000 0.593 199 E N 0.951 121.197 120.200 0.076 0.000 2.363 199 E HA 0.458 4.809 4.350 0.000 0.000 0.281 199 E C -1.874 174.867 176.600 0.234 0.000 0.953 199 E CA -0.680 55.753 56.400 0.054 0.000 0.778 199 E CB 1.814 31.491 29.700 -0.038 0.000 1.220 199 E HN 0.283 nan 8.360 nan 0.000 0.431 200 F N 0.532 120.561 119.950 0.132 0.000 2.588 200 F HA 0.633 5.160 4.527 0.000 0.000 0.314 200 F C -1.220 174.575 175.800 -0.009 0.000 1.069 200 F CA -0.877 57.140 58.000 0.029 0.000 0.931 200 F CB 1.426 40.457 39.000 0.052 0.000 1.260 200 F HN 0.215 nan 8.300 nan 0.000 0.465 201 Q N 1.731 121.603 119.800 0.120 0.000 2.322 201 Q HA 0.608 4.948 4.340 0.000 0.000 0.265 201 Q C -1.185 174.885 176.000 0.117 0.000 0.985 201 Q CA -0.928 54.891 55.803 0.026 0.000 0.849 201 Q CB 2.527 31.262 28.738 -0.005 0.000 1.274 201 Q HN 0.665 nan 8.270 nan 0.000 0.449 202 V N 3.193 123.154 119.914 0.079 0.000 2.339 202 V HA 0.377 4.498 4.120 0.000 0.000 0.261 202 V C 0.887 176.973 176.094 -0.014 0.000 1.058 202 V CA -0.296 62.039 62.300 0.058 0.000 0.897 202 V CB 0.231 32.086 31.823 0.053 0.000 1.052 202 V HN 0.900 nan 8.190 nan 0.000 0.480 203 G N 6.839 115.620 108.800 -0.031 0.000 2.593 203 G HA2 0.181 4.141 3.960 0.000 0.000 0.279 203 G HA3 0.181 4.141 3.960 0.000 0.000 0.279 203 G C -2.416 172.398 174.900 -0.144 0.000 1.329 203 G CA -0.805 44.245 45.100 -0.082 0.000 1.036 203 G HN 0.578 nan 8.290 nan 0.000 0.555 204 P HA 0.240 nan 4.420 nan 0.000 0.269 204 P C -0.728 176.291 177.300 -0.468 0.000 1.263 204 P CA 0.175 63.034 63.100 -0.402 0.000 0.813 204 P CB 0.890 32.206 31.700 -0.640 0.000 0.868 205 S N 1.933 117.478 115.700 -0.257 0.000 2.513 205 S HA 0.441 4.911 4.470 0.000 0.000 0.299 205 S C -0.175 174.404 174.600 -0.034 0.000 1.087 205 S CA -0.804 57.299 58.200 -0.162 0.000 1.012 205 S CB 1.569 64.735 63.200 -0.057 0.000 1.044 205 S HN 0.370 nan 8.310 nan 0.000 0.485 206 V N 2.579 122.478 119.914 -0.024 0.000 2.461 206 V HA 0.764 4.884 4.120 0.000 0.000 0.275 206 V C 0.980 177.084 176.094 0.017 0.000 1.047 206 V CA 0.724 63.093 62.300 0.115 0.000 0.955 206 V CB -0.152 31.765 31.823 0.157 0.000 0.988 206 V HN 1.210 nan 8.190 nan 0.000 0.471 207 G N 5.127 113.930 108.800 0.004 0.000 2.698 207 G HA2 -0.416 3.544 3.960 0.000 0.000 0.337 207 G HA3 -0.416 3.544 3.960 0.000 0.000 0.337 207 G C 0.708 175.024 174.900 -0.973 0.000 1.286 207 G CA 1.238 45.819 45.100 -0.865 0.000 1.000 207 G HN 1.369 nan 8.290 nan 0.000 0.547 208 I N 2.090 122.232 120.570 -0.714 0.000 2.286 208 I HA -0.089 4.081 4.170 0.000 0.000 0.248 208 I C 3.109 179.226 176.117 0.001 0.000 1.115 208 I CA 2.697 63.878 61.300 -0.199 0.000 1.392 208 I CB -0.478 37.560 38.000 0.063 0.000 1.065 208 I HN 0.782 nan 8.210 nan 0.000 0.418 209 S N -1.422 114.271 115.700 -0.013 0.000 2.469 209 S HA -0.169 4.301 4.470 0.000 0.000 0.238 209 S C 2.164 176.798 174.600 0.055 0.000 0.998 209 S CA 1.283 59.525 58.200 0.069 0.000 0.957 209 S CB -0.904 62.329 63.200 0.055 0.000 0.764 209 S HN 0.523 nan 8.310 nan 0.000 0.514 210 S N 1.937 117.625 115.700 -0.021 0.000 2.344 210 S HA 0.006 4.476 4.470 0.000 0.000 0.217 210 S C 2.170 176.717 174.600 -0.088 0.000 1.033 210 S CA 1.587 59.755 58.200 -0.053 0.000 1.017 210 S CB -1.468 61.675 63.200 -0.095 0.000 0.941 210 S HN 0.741 nan 8.310 nan 0.000 0.430 211 G N 1.397 110.138 108.800 -0.099 0.000 2.513 211 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 211 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 211 G C 1.183 175.979 174.900 -0.173 0.000 1.160 211 G CA 1.480 46.429 45.100 -0.252 0.000 0.767 211 G HN 0.544 nan 8.290 nan 0.000 0.571 212 D N 0.181 120.696 120.400 0.192 0.000 2.104 212 D HA -0.086 4.554 4.640 0.000 0.000 0.194 212 D C 2.696 179.107 176.300 0.184 0.000 0.994 212 D CA 1.096 55.282 54.000 0.310 0.000 0.830 212 D CB -0.333 40.690 40.800 0.372 0.000 0.959 212 D HN 0.440 nan 8.370 nan 0.000 0.452 213 Q N -0.030 119.831 119.800 0.102 0.000 2.079 213 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 213 Q C 2.386 178.334 176.000 -0.085 0.000 0.974 213 Q CA 0.575 56.360 55.803 -0.029 0.000 0.840 213 Q CB 0.110 28.855 28.738 0.012 0.000 0.898 213 Q HN 0.113 nan 8.270 nan 0.000 0.430 214 V N -0.302 119.543 119.914 -0.116 0.000 2.287 214 V HA -0.274 3.846 4.120 0.000 0.000 0.248 214 V C 1.662 177.627 176.094 -0.215 0.000 1.053 214 V CA 1.929 64.116 62.300 -0.188 0.000 1.027 214 V CB -0.609 30.994 31.823 -0.367 0.000 0.646 214 V HN 0.492 nan 8.190 nan 0.000 0.447 215 W N -0.425 120.764 121.300 -0.185 0.000 2.335 215 W HA -0.190 4.470 4.660 0.000 0.000 0.311 215 W C 2.463 178.940 176.519 -0.070 0.000 1.213 215 W CA 1.524 58.780 57.345 -0.148 0.000 1.274 215 W CB -0.754 28.612 29.460 -0.157 0.000 1.148 215 W HN -0.002 nan 8.180 nan 0.000 0.498 216 V N 0.521 120.506 119.914 0.117 0.000 2.407 216 V HA -0.317 3.804 4.120 0.000 0.000 0.248 216 V C 2.301 178.391 176.094 -0.008 0.000 1.055 216 V CA 1.890 64.180 62.300 -0.018 0.000 1.049 216 V CB -1.545 30.056 31.823 -0.370 0.000 0.662 216 V HN 0.269 nan 8.190 nan 0.000 0.455 217 A N 0.064 122.841 122.820 -0.072 0.000 1.908 217 A HA -0.253 4.067 4.320 0.000 0.000 0.218 217 A C 2.375 180.013 177.584 0.089 0.000 1.181 217 A CA 1.987 53.990 52.037 -0.058 0.000 0.627 217 A CB -0.501 18.455 19.000 -0.074 0.000 0.818 217 A HN 0.514 nan 8.150 nan 0.000 0.445 218 R N -2.317 118.248 120.500 0.109 0.000 2.096 218 R HA -0.140 4.200 4.340 0.000 0.000 0.235 218 R C 2.155 178.550 176.300 0.158 0.000 1.127 218 R CA 1.623 57.791 56.100 0.114 0.000 0.968 218 R CB -0.515 29.754 30.300 -0.053 0.000 0.861 218 R HN 0.724 nan 8.270 nan 0.000 0.440 219 Y N 1.455 121.807 120.300 0.087 0.000 2.145 219 Y HA -0.208 4.343 4.550 0.000 0.000 0.286 219 Y C 1.965 177.926 175.900 0.101 0.000 1.145 219 Y CA 1.577 59.725 58.100 0.079 0.000 1.148 219 Y CB -0.177 38.326 38.460 0.070 0.000 0.981 219 Y HN -0.076 nan 8.280 nan 0.000 0.507 220 I N -0.450 120.268 120.570 0.247 0.000 2.208 220 I HA -0.311 3.859 4.170 0.000 0.000 0.245 220 I C 2.344 178.580 176.117 0.199 0.000 1.097 220 I CA 1.328 62.780 61.300 0.254 0.000 1.363 220 I CB -0.527 37.541 38.000 0.112 0.000 1.051 220 I HN 0.331 nan 8.210 nan 0.000 0.413 221 L N 1.045 122.338 121.223 0.116 0.000 1.989 221 L HA -0.263 4.077 4.340 0.000 0.000 0.211 221 L C 2.491 179.282 176.870 -0.132 0.000 1.071 221 L CA 2.075 56.839 54.840 -0.127 0.000 0.749 221 L CB -0.575 41.217 42.059 -0.444 0.000 0.890 221 L HN 0.203 nan 8.230 nan 0.000 0.431 222 E N -1.246 118.881 120.200 -0.122 0.000 2.150 222 E HA -0.200 4.150 4.350 0.000 0.000 0.193 222 E C 2.219 178.686 176.600 -0.221 0.000 0.985 222 E CA 0.610 56.916 56.400 -0.156 0.000 0.814 222 E CB 0.032 29.667 29.700 -0.109 0.000 0.752 222 E HN 0.334 nan 8.360 nan 0.000 0.466 223 R N 0.193 120.509 120.500 -0.307 0.000 2.115 223 R HA -0.082 4.259 4.340 0.000 0.000 0.230 223 R C 2.323 178.469 176.300 -0.256 0.000 1.111 223 R CA 0.864 56.711 56.100 -0.422 0.000 0.976 223 R CB -0.370 29.478 30.300 -0.753 0.000 0.870 223 R HN 0.373 nan 8.270 nan 0.000 0.445 224 I N 0.703 121.243 120.570 -0.050 0.000 2.163 224 I HA -0.260 3.910 4.170 0.000 0.000 0.240 224 I C 2.588 178.669 176.117 -0.060 0.000 1.081 224 I CA 1.849 63.164 61.300 0.026 0.000 1.353 224 I CB -0.800 37.258 38.000 0.098 0.000 1.054 224 I HN 0.258 nan 8.210 nan 0.000 0.407 225 T N -1.345 113.151 114.554 -0.097 0.000 2.699 225 T HA -0.309 4.041 4.350 0.000 0.000 0.268 225 T C 1.709 176.346 174.700 -0.105 0.000 1.036 225 T CA 1.796 63.833 62.100 -0.104 0.000 1.147 225 T CB -0.642 68.150 68.868 -0.127 0.000 0.862 225 T HN 0.453 nan 8.240 nan 0.000 0.446 226 E N 0.900 121.021 120.200 -0.132 0.000 2.086 226 E HA -0.177 4.173 4.350 0.000 0.000 0.200 226 E C 2.219 178.753 176.600 -0.111 0.000 1.012 226 E CA 1.711 58.030 56.400 -0.134 0.000 0.812 226 E CB -0.394 29.199 29.700 -0.179 0.000 0.743 226 E HN 0.693 nan 8.360 nan 0.000 0.453 227 I N 0.761 121.265 120.570 -0.110 0.000 2.208 227 I HA -0.267 3.903 4.170 0.000 0.000 0.245 227 I C 2.469 178.552 176.117 -0.057 0.000 1.097 227 I CA 1.138 62.391 61.300 -0.078 0.000 1.363 227 I CB -0.287 37.681 38.000 -0.052 0.000 1.051 227 I HN 0.190 nan 8.210 nan 0.000 0.413 228 A N 0.268 123.055 122.820 -0.055 0.000 2.168 228 A HA 0.158 4.478 4.320 0.000 0.000 0.215 228 A C 1.821 179.378 177.584 -0.045 0.000 1.152 228 A CA 0.912 52.922 52.037 -0.044 0.000 0.716 228 A CB -0.759 18.214 19.000 -0.045 0.000 0.794 228 A HN 0.610 nan 8.150 nan 0.000 0.465 229 G N -1.479 107.288 108.800 -0.055 0.000 2.225 229 G HA2 -0.110 3.850 3.960 0.000 0.000 0.264 229 G HA3 -0.110 3.850 3.960 0.000 0.000 0.264 229 G C -0.075 174.792 174.900 -0.055 0.000 1.060 229 G CA 0.304 45.372 45.100 -0.053 0.000 0.833 229 G HN 0.927 nan 8.290 nan 0.000 0.498 230 V N -0.852 119.023 119.914 -0.065 0.000 3.040 230 V HA 0.748 4.868 4.120 0.000 0.000 0.312 230 V C 0.311 176.353 176.094 -0.088 0.000 1.115 230 V CA -0.875 61.383 62.300 -0.070 0.000 0.998 230 V CB 2.387 34.174 31.823 -0.060 0.000 1.042 230 V HN 0.345 nan 8.190 nan 0.000 0.433 231 V N 3.005 122.861 119.914 -0.097 0.000 2.547 231 V HA 0.563 4.683 4.120 0.000 0.000 0.299 231 V C -0.357 175.652 176.094 -0.143 0.000 1.040 231 V CA -0.662 61.569 62.300 -0.115 0.000 0.913 231 V CB 1.847 33.606 31.823 -0.106 0.000 0.992 231 V HN 0.647 nan 8.190 nan 0.000 0.449 232 V N 1.984 121.786 119.914 -0.186 0.000 2.472 232 V HA 0.760 4.880 4.120 0.000 0.000 0.290 232 V C 0.200 176.078 176.094 -0.360 0.000 1.037 232 V CA -0.441 61.681 62.300 -0.296 0.000 0.908 232 V CB 1.309 32.849 31.823 -0.471 0.000 0.985 232 V HN 0.987 nan 8.190 nan 0.000 0.454 233 T N -0.004 114.318 114.554 -0.387 0.000 2.863 233 T HA 0.682 5.032 4.350 0.000 0.000 0.285 233 T C -0.274 174.144 174.700 -0.470 0.000 1.009 233 T CA -0.359 61.538 62.100 -0.338 0.000 0.989 233 T CB 1.594 70.362 68.868 -0.168 0.000 1.004 233 T HN 0.343 nan 8.240 nan 0.000 0.455 234 F N 0.004 119.945 119.950 -0.014 0.000 2.641 234 F HA 0.246 4.774 4.527 0.000 0.000 0.302 234 F C 1.360 177.143 175.800 -0.029 0.000 1.098 234 F CA -0.852 57.136 58.000 -0.020 0.000 1.318 234 F CB 0.347 39.322 39.000 -0.042 0.000 1.035 234 F HN 0.618 nan 8.300 nan 0.000 0.551 235 D N 3.635 124.081 120.400 0.076 0.000 2.493 235 D HA -0.040 4.600 4.640 0.000 0.000 0.240 235 D C -1.478 174.837 176.300 0.026 0.000 1.142 235 D CA -0.976 53.050 54.000 0.043 0.000 0.872 235 D CB 1.484 42.285 40.800 0.002 0.000 1.173 235 D HN 0.056 nan 8.370 nan 0.000 0.467 236 P HA -0.064 nan 4.420 nan 0.000 0.223 236 P C 0.107 177.418 177.300 0.018 0.000 1.151 236 P CA 0.897 64.015 63.100 0.030 0.000 0.787 236 P CB 0.373 32.098 31.700 0.042 0.000 0.788 237 K N 0.217 120.625 120.400 0.013 0.000 2.865 237 K HA 0.267 4.588 4.320 0.000 0.000 0.215 237 K C -2.179 174.414 176.600 -0.012 0.000 1.120 237 K CA -1.692 54.600 56.287 0.009 0.000 1.037 237 K CB 0.919 33.442 32.500 0.037 0.000 1.233 237 K HN -0.198 nan 8.250 nan 0.000 0.577 238 P HA 0.002 nan 4.420 nan 0.000 0.220 238 P C -0.049 177.176 177.300 -0.125 0.000 1.152 238 P CA 0.507 63.538 63.100 -0.115 0.000 0.812 238 P CB 0.434 32.013 31.700 -0.202 0.000 0.792 239 I N 1.013 121.518 120.570 -0.109 0.000 2.436 239 I HA 0.369 4.539 4.170 0.000 0.000 0.289 239 I C -2.602 173.595 176.117 0.134 0.000 1.010 239 I CA -3.724 57.545 61.300 -0.052 0.000 1.098 239 I CB 1.294 39.153 38.000 -0.234 0.000 1.266 239 I HN -0.224 nan 8.210 nan 0.000 0.434 240 P HA 0.495 nan 4.420 nan 0.000 0.275 240 P C 0.380 177.868 177.300 0.312 0.000 1.228 240 P CA 0.406 63.634 63.100 0.213 0.000 0.786 240 P CB 0.942 32.754 31.700 0.187 0.000 0.927 241 G N 1.979 110.906 108.800 0.212 0.000 2.445 241 G HA2 -0.187 3.774 3.960 0.000 0.000 0.212 241 G HA3 -0.187 3.774 3.960 0.000 0.000 0.212 241 G C -0.694 174.227 174.900 0.036 0.000 1.217 241 G CA -0.228 44.961 45.100 0.148 0.000 1.002 241 G HN 0.545 nan 8.290 nan 0.000 0.574 242 D N 1.099 121.370 120.400 -0.216 0.000 2.801 242 D HA 0.470 5.110 4.640 0.000 0.000 0.232 242 D C -0.727 175.057 176.300 -0.859 0.000 1.128 242 D CA 0.208 53.991 54.000 -0.362 0.000 1.003 242 D CB -0.498 40.074 40.800 -0.380 0.000 1.110 242 D HN 0.443 nan 8.370 nan 0.000 0.477 243 W N 0.949 122.099 121.300 -0.250 0.000 3.259 243 W HA 0.303 4.963 4.660 0.000 0.000 0.331 243 W C -0.071 176.209 176.519 -0.398 0.000 1.144 243 W CA -1.287 55.947 57.345 -0.186 0.000 1.227 243 W CB 0.657 30.132 29.460 0.025 0.000 1.371 243 W HN -0.205 nan 8.180 nan 0.000 0.491 244 N N 1.127 119.822 118.700 -0.008 0.000 2.345 244 N HA 0.243 4.983 4.740 0.000 0.000 0.243 244 N C 0.539 176.042 175.510 -0.012 0.000 1.246 244 N CA 0.819 53.843 53.050 -0.043 0.000 0.863 244 N CB 0.591 39.116 38.487 0.063 0.000 1.096 244 N HN 0.621 nan 8.380 nan 0.000 0.446 245 G N -0.657 108.141 108.800 -0.003 0.000 2.543 245 G HA2 0.653 4.613 3.960 0.000 0.000 0.290 245 G HA3 0.653 4.613 3.960 0.000 0.000 0.290 245 G C -1.142 173.762 174.900 0.006 0.000 1.310 245 G CA -0.312 44.796 45.100 0.012 0.000 1.025 245 G HN 0.659 nan 8.290 nan 0.000 0.502 246 A N -1.178 121.640 122.820 -0.003 0.000 2.374 246 A HA 0.858 5.178 4.320 0.000 0.000 0.305 246 A C 0.098 177.663 177.584 -0.032 0.000 1.053 246 A CA 0.096 52.114 52.037 -0.032 0.000 0.726 246 A CB 1.640 20.618 19.000 -0.037 0.000 1.229 246 A HN 1.540 nan 8.150 nan 0.000 0.431 247 G N -0.374 108.365 108.800 -0.102 0.000 2.816 247 G HA2 0.708 4.668 3.960 0.000 0.000 0.288 247 G HA3 0.708 4.668 3.960 0.000 0.000 0.288 247 G C -0.411 174.333 174.900 -0.260 0.000 1.334 247 G CA -0.027 44.995 45.100 -0.129 0.000 0.978 247 G HN 1.704 nan 8.290 nan 0.000 0.493 248 A N 0.324 123.017 122.820 -0.211 0.000 3.165 248 A HA 0.534 4.854 4.320 0.000 0.000 0.331 248 A C -0.008 177.493 177.584 -0.139 0.000 1.034 248 A CA -0.561 51.332 52.037 -0.240 0.000 0.906 248 A CB -0.826 18.026 19.000 -0.248 0.000 1.054 248 A HN 0.727 nan 8.150 nan 0.000 0.484 249 H N 0.860 119.879 119.070 -0.085 0.000 3.094 249 H HA 0.127 4.684 4.556 0.000 0.000 0.320 249 H C 0.075 175.368 175.328 -0.058 0.000 1.000 249 H CA 0.688 56.710 56.048 -0.043 0.000 1.413 249 H CB 0.508 30.273 29.762 0.005 0.000 1.405 249 H HN 0.379 nan 8.280 nan 0.000 0.586 250 T N 4.830 119.437 114.554 0.088 0.000 2.756 250 T HA 0.155 4.505 4.350 0.000 0.000 0.290 250 T C 0.250 174.996 174.700 0.077 0.000 0.985 250 T CA -1.037 61.097 62.100 0.058 0.000 0.955 250 T CB 0.374 69.255 68.868 0.022 0.000 0.930 250 T HN 0.552 nan 8.240 nan 0.000 0.451 251 N N 2.587 121.329 118.700 0.070 0.000 2.509 251 N HA 0.401 5.141 4.740 0.000 0.000 0.287 251 N C -1.200 174.342 175.510 0.054 0.000 1.121 251 N CA -0.389 52.676 53.050 0.025 0.000 0.977 251 N CB 1.955 40.385 38.487 -0.094 0.000 1.167 251 N HN 0.692 nan 8.380 nan 0.000 0.476 252 Y N 0.093 120.241 120.300 -0.254 0.000 2.513 252 Y HA 0.339 4.889 4.550 0.000 0.000 0.340 252 Y C -1.103 174.692 175.900 -0.175 0.000 1.055 252 Y CA -0.613 57.292 58.100 -0.325 0.000 1.020 252 Y CB 1.452 39.609 38.460 -0.506 0.000 1.301 252 Y HN 0.647 nan 8.280 nan 0.000 0.453 253 S N 2.316 117.656 115.700 -0.600 0.000 2.537 253 S HA 0.680 5.150 4.470 0.000 0.000 0.270 253 S C -0.993 173.187 174.600 -0.701 0.000 1.142 253 S CA -0.531 57.363 58.200 -0.511 0.000 0.870 253 S CB 1.598 64.736 63.200 -0.105 0.000 1.112 253 S HN 0.859 nan 8.310 nan 0.000 0.466 254 T N -0.943 113.298 114.554 -0.523 0.000 2.952 254 T HA 0.576 4.926 4.350 0.000 0.000 0.286 254 T C 0.950 175.449 174.700 -0.336 0.000 1.024 254 T CA -0.400 61.472 62.100 -0.380 0.000 1.029 254 T CB 1.484 70.224 68.868 -0.213 0.000 1.094 254 T HN 0.688 nan 8.240 nan 0.000 0.515 255 E N 1.553 121.568 120.200 -0.309 0.000 2.095 255 E HA -0.252 4.098 4.350 0.000 0.000 0.212 255 E C 2.175 178.662 176.600 -0.189 0.000 1.044 255 E CA 2.725 58.961 56.400 -0.274 0.000 0.857 255 E CB -0.820 28.777 29.700 -0.172 0.000 0.764 255 E HN 0.805 nan 8.360 nan 0.000 0.462 256 S N -0.844 114.782 115.700 -0.123 0.000 2.447 256 S HA -0.120 4.350 4.470 0.000 0.000 0.233 256 S C 2.058 176.618 174.600 -0.066 0.000 1.006 256 S CA 1.280 59.434 58.200 -0.076 0.000 0.957 256 S CB -0.263 62.911 63.200 -0.042 0.000 0.773 256 S HN 0.257 nan 8.310 nan 0.000 0.507 257 M N 1.409 120.955 119.600 -0.089 0.000 2.288 257 M HA 0.057 4.537 4.480 0.000 0.000 0.266 257 M C 2.133 178.407 176.300 -0.042 0.000 1.072 257 M CA 0.990 56.264 55.300 -0.043 0.000 1.132 257 M CB -0.123 32.458 32.600 -0.032 0.000 1.386 257 M HN 0.414 nan 8.290 nan 0.000 0.432 258 R N -0.256 120.179 120.500 -0.109 0.000 2.317 258 R HA 0.223 4.563 4.340 0.000 0.000 0.208 258 R C 0.642 176.898 176.300 -0.074 0.000 0.914 258 R CA 0.063 56.106 56.100 -0.095 0.000 1.060 258 R CB 0.078 30.267 30.300 -0.184 0.000 1.015 258 R HN 0.149 nan 8.270 nan 0.000 0.498 259 K N 1.393 121.752 120.400 -0.068 0.000 2.177 259 K HA 0.114 4.434 4.320 0.000 0.000 0.238 259 K C -0.413 176.177 176.600 -0.017 0.000 1.015 259 K CA -0.772 55.489 56.287 -0.044 0.000 0.922 259 K CB 0.994 33.463 32.500 -0.052 0.000 1.127 259 K HN -0.226 nan 8.250 nan 0.000 0.469 260 E N 0.075 120.269 120.200 -0.009 0.000 2.608 260 E HA -0.006 4.344 4.350 0.000 0.000 0.259 260 E C 0.126 176.733 176.600 0.013 0.000 0.951 260 E CA 1.710 58.113 56.400 0.004 0.000 0.945 260 E CB 0.095 29.797 29.700 0.004 0.000 0.916 260 E HN 0.703 nan 8.360 nan 0.000 0.477 261 G N 3.144 111.961 108.800 0.030 0.000 2.341 261 G HA2 -0.281 3.679 3.960 0.000 0.000 0.292 261 G HA3 -0.281 3.679 3.960 0.000 0.000 0.292 261 G C 0.927 175.858 174.900 0.052 0.000 1.021 261 G CA 0.608 45.738 45.100 0.049 0.000 0.905 261 G HN 0.750 nan 8.290 nan 0.000 0.508 262 G N -0.809 108.025 108.800 0.056 0.000 2.484 262 G HA2 -0.086 3.874 3.960 0.000 0.000 0.218 262 G HA3 -0.086 3.874 3.960 0.000 0.000 0.218 262 G C 1.325 176.294 174.900 0.115 0.000 1.130 262 G CA 1.333 46.465 45.100 0.053 0.000 0.784 262 G HN 0.561 nan 8.290 nan 0.000 0.543 263 Y N 1.865 122.153 120.300 -0.020 0.000 2.256 263 Y HA -0.113 4.438 4.550 0.000 0.000 0.288 263 Y C 2.558 178.430 175.900 -0.046 0.000 1.155 263 Y CA 1.235 59.320 58.100 -0.025 0.000 1.203 263 Y CB -0.052 38.404 38.460 -0.006 0.000 0.980 263 Y HN 0.203 nan 8.280 nan 0.000 0.530 264 E N -0.430 119.760 120.200 -0.018 0.000 2.077 264 E HA -0.141 4.209 4.350 0.000 0.000 0.193 264 E C 2.452 178.987 176.600 -0.109 0.000 0.989 264 E CA 1.566 57.895 56.400 -0.118 0.000 0.800 264 E CB -0.700 28.962 29.700 -0.065 0.000 0.746 264 E HN 0.405 nan 8.360 nan 0.000 0.452 265 V N 1.415 121.301 119.914 -0.046 0.000 2.407 265 V HA -0.220 3.900 4.120 0.000 0.000 0.248 265 V C 2.455 178.512 176.094 -0.062 0.000 1.055 265 V CA 1.281 63.559 62.300 -0.038 0.000 1.049 265 V CB -0.584 31.236 31.823 -0.006 0.000 0.662 265 V HN 0.145 nan 8.190 nan 0.000 0.455 266 I N -0.041 120.498 120.570 -0.051 0.000 2.142 266 I HA -0.264 3.906 4.170 0.000 0.000 0.240 266 I C 2.676 178.579 176.117 -0.356 0.000 1.078 266 I CA 1.814 63.043 61.300 -0.119 0.000 1.343 266 I CB -0.432 37.612 38.000 0.074 0.000 1.046 266 I HN 0.241 nan 8.210 nan 0.000 0.405 267 K N 0.777 120.943 120.400 -0.390 0.000 2.074 267 K HA -0.203 4.117 4.320 0.000 0.000 0.209 267 K C 2.194 178.561 176.600 -0.388 0.000 1.048 267 K CA 1.671 57.642 56.287 -0.526 0.000 0.926 267 K CB -0.327 31.900 32.500 -0.454 0.000 0.713 267 K HN 0.359 nan 8.250 nan 0.000 0.444 268 A N 1.368 124.040 122.820 -0.246 0.000 1.930 268 A HA -0.049 4.271 4.320 0.000 0.000 0.217 268 A C 2.350 179.849 177.584 -0.141 0.000 1.175 268 A CA 1.626 53.567 52.037 -0.159 0.000 0.627 268 A CB -0.521 18.421 19.000 -0.096 0.000 0.815 268 A HN 0.331 nan 8.150 nan 0.000 0.443 269 A N 0.161 122.889 122.820 -0.154 0.000 1.873 269 A HA -0.052 4.268 4.320 0.000 0.000 0.215 269 A C 2.089 179.553 177.584 -0.200 0.000 1.186 269 A CA 1.409 53.392 52.037 -0.089 0.000 0.616 269 A CB -0.620 18.383 19.000 0.004 0.000 0.823 269 A HN 0.472 nan 8.150 nan 0.000 0.442 270 I N -0.576 119.732 120.570 -0.438 0.000 2.151 270 I HA -0.290 3.880 4.170 0.000 0.000 0.243 270 I C 2.582 178.521 176.117 -0.298 0.000 1.080 270 I CA 1.846 62.884 61.300 -0.436 0.000 1.339 270 I CB -0.346 37.196 38.000 -0.763 0.000 1.039 270 I HN 0.320 nan 8.210 nan 0.000 0.409 271 E N 1.506 121.536 120.200 -0.284 0.000 2.070 271 E HA -0.231 4.119 4.350 0.000 0.000 0.197 271 E C 2.077 178.586 176.600 -0.152 0.000 1.004 271 E CA 1.616 57.897 56.400 -0.198 0.000 0.805 271 E CB -0.079 29.538 29.700 -0.138 0.000 0.744 271 E HN 0.330 nan 8.360 nan 0.000 0.451 272 K N -0.194 120.167 120.400 -0.065 0.000 2.097 272 K HA -0.098 4.222 4.320 0.000 0.000 0.206 272 K C 2.346 178.894 176.600 -0.087 0.000 1.049 272 K CA 1.074 57.412 56.287 0.085 0.000 0.933 272 K CB -0.247 32.379 32.500 0.211 0.000 0.717 272 K HN 0.214 nan 8.250 nan 0.000 0.442 273 L N 1.305 122.424 121.223 -0.174 0.000 2.083 273 L HA -0.170 4.170 4.340 0.000 0.000 0.209 273 L C 2.641 179.205 176.870 -0.509 0.000 1.083 273 L CA 1.169 55.853 54.840 -0.261 0.000 0.752 273 L CB -0.329 41.731 42.059 0.002 0.000 0.899 273 L HN 0.178 nan 8.230 nan 0.000 0.433 274 K N 0.502 120.398 120.400 -0.841 0.000 2.103 274 K HA -0.190 4.130 4.320 0.000 0.000 0.207 274 K C 1.999 178.292 176.600 -0.512 0.000 1.048 274 K CA 1.312 56.878 56.287 -1.201 0.000 0.930 274 K CB -0.022 31.939 32.500 -0.898 0.000 0.716 274 K HN 0.291 nan 8.250 nan 0.000 0.444 275 L N -0.199 120.844 121.223 -0.300 0.000 2.270 275 L HA -0.014 4.326 4.340 0.000 0.000 0.210 275 L C 1.653 178.412 176.870 -0.185 0.000 1.104 275 L CA 0.642 55.404 54.840 -0.131 0.000 0.804 275 L CB 0.006 42.111 42.059 0.077 0.000 0.937 275 L HN 0.034 nan 8.230 nan 0.000 0.450 276 R N -1.448 118.849 120.500 -0.338 0.000 2.586 276 R HA 0.074 4.414 4.340 0.000 0.000 0.336 276 R C 1.430 177.530 176.300 -0.332 0.000 1.060 276 R CA -0.148 55.702 56.100 -0.416 0.000 1.079 276 R CB -0.021 29.856 30.300 -0.704 0.000 1.317 276 R HN 0.324 nan 8.270 nan 0.000 0.568 277 H N 1.932 120.837 119.070 -0.275 0.000 2.265 277 H HA -0.181 4.375 4.556 0.000 0.000 0.295 277 H C 1.576 176.860 175.328 -0.073 0.000 1.084 277 H CA 1.994 57.978 56.048 -0.105 0.000 1.261 277 H CB 0.488 30.276 29.762 0.043 0.000 1.360 277 H HN -0.041 nan 8.280 nan 0.000 0.487 278 K N 0.452 120.879 120.400 0.046 0.000 2.077 278 K HA -0.188 4.133 4.320 0.000 0.000 0.213 278 K C 2.240 178.790 176.600 -0.083 0.000 1.051 278 K CA 2.384 58.671 56.287 -0.001 0.000 0.929 278 K CB -0.067 32.453 32.500 0.033 0.000 0.715 278 K HN 0.603 nan 8.250 nan 0.000 0.451 279 E N -1.491 118.655 120.200 -0.090 0.000 2.318 279 E HA -0.130 4.220 4.350 0.000 0.000 0.193 279 E C 1.793 178.351 176.600 -0.071 0.000 0.998 279 E CA 0.860 57.218 56.400 -0.070 0.000 0.859 279 E CB -0.354 29.305 29.700 -0.069 0.000 0.812 279 E HN 0.569 nan 8.360 nan 0.000 0.492 280 H N 0.860 119.714 119.070 -0.360 0.000 2.299 280 H HA -0.020 4.536 4.556 0.000 0.000 0.302 280 H C 2.177 177.059 175.328 -0.743 0.000 1.078 280 H CA 0.938 56.611 56.048 -0.624 0.000 1.323 280 H CB 0.263 29.568 29.762 -0.762 0.000 1.381 280 H HN 0.059 nan 8.280 nan 0.000 0.498 281 I N 1.279 121.570 120.570 -0.466 0.000 2.145 281 I HA -0.290 3.880 4.170 0.000 0.000 0.244 281 I C 2.765 178.824 176.117 -0.097 0.000 1.075 281 I CA 1.283 62.414 61.300 -0.280 0.000 1.332 281 I CB -1.366 36.484 38.000 -0.250 0.000 1.033 281 I HN 0.223 nan 8.210 nan 0.000 0.410 282 A N 0.082 122.848 122.820 -0.090 0.000 2.076 282 A HA 0.003 4.323 4.320 0.000 0.000 0.220 282 A C 2.159 179.749 177.584 0.009 0.000 1.160 282 A CA 1.817 53.840 52.037 -0.024 0.000 0.653 282 A CB -0.480 18.505 19.000 -0.025 0.000 0.801 282 A HN 0.462 nan 8.150 nan 0.000 0.455 283 A N -2.889 119.936 122.820 0.009 0.000 2.470 283 A HA 0.418 4.738 4.320 0.000 0.000 0.251 283 A C 0.880 178.594 177.584 0.217 0.000 1.245 283 A CA -0.321 51.760 52.037 0.073 0.000 0.932 283 A CB -0.203 18.813 19.000 0.027 0.000 1.037 283 A HN 0.534 nan 8.150 nan 0.000 0.522 284 Y N 0.908 121.183 120.300 -0.041 0.000 2.537 284 Y HA 0.352 4.902 4.550 0.000 0.000 0.303 284 Y C 1.256 177.147 175.900 -0.016 0.000 1.176 284 Y CA 0.183 58.262 58.100 -0.035 0.000 1.273 284 Y CB 0.117 38.564 38.460 -0.022 0.000 1.110 284 Y HN 0.507 nan 8.280 nan 0.000 0.518 285 G N 1.870 110.738 108.800 0.115 0.000 2.788 285 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 285 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 285 G C -0.823 174.118 174.900 0.068 0.000 1.147 285 G CA -0.857 44.280 45.100 0.062 0.000 0.755 285 G HN 0.368 nan 8.290 nan 0.000 0.634 286 E N 0.836 121.071 120.200 0.058 0.000 2.313 286 E HA 0.605 4.955 4.350 0.000 0.000 0.272 286 E C 1.158 177.791 176.600 0.054 0.000 1.038 286 E CA -0.318 56.115 56.400 0.055 0.000 0.863 286 E CB 1.586 31.317 29.700 0.050 0.000 1.060 286 E HN 2.410 nan 8.360 nan 0.000 0.402 287 G N 2.817 111.649 108.800 0.053 0.000 2.175 287 G HA2 -0.378 3.582 3.960 0.000 0.000 0.244 287 G HA3 -0.378 3.582 3.960 0.000 0.000 0.244 287 G C 0.752 175.688 174.900 0.059 0.000 0.982 287 G CA 0.360 45.492 45.100 0.053 0.000 0.641 287 G HN 0.740 nan 8.290 nan 0.000 0.527 288 N N 0.463 119.203 118.700 0.066 0.000 2.272 288 N HA -0.096 4.644 4.740 0.000 0.000 0.185 288 N C 1.979 177.537 175.510 0.080 0.000 1.014 288 N CA 1.562 54.658 53.050 0.078 0.000 0.870 288 N CB -0.065 38.479 38.487 0.094 0.000 0.975 288 N HN 0.667 nan 8.380 nan 0.000 0.433 289 E N 0.444 120.687 120.200 0.072 0.000 2.160 289 E HA -0.183 4.167 4.350 0.000 0.000 0.195 289 E C 1.601 178.244 176.600 0.073 0.000 0.991 289 E CA 0.997 57.441 56.400 0.072 0.000 0.810 289 E CB -0.062 29.675 29.700 0.062 0.000 0.742 289 E HN 0.387 nan 8.360 nan 0.000 0.466 290 R N 0.148 120.690 120.500 0.070 0.000 2.193 290 R HA 0.109 4.449 4.340 0.000 0.000 0.213 290 R C 2.299 178.647 176.300 0.080 0.000 1.055 290 R CA 0.853 56.995 56.100 0.072 0.000 0.995 290 R CB -0.065 30.273 30.300 0.063 0.000 0.893 290 R HN 0.098 nan 8.270 nan 0.000 0.459 291 R N 1.066 121.615 120.500 0.081 0.000 2.055 291 R HA 0.085 4.425 4.340 0.000 0.000 0.221 291 R C 0.321 176.686 176.300 0.108 0.000 1.154 291 R CA 0.426 56.580 56.100 0.090 0.000 0.975 291 R CB 0.015 30.364 30.300 0.082 0.000 0.869 291 R HN 0.023 nan 8.270 nan 0.000 0.437 292 L N 2.882 124.168 121.223 0.105 0.000 2.536 292 L HA 0.106 4.446 4.340 0.000 0.000 0.282 292 L C 0.585 177.513 176.870 0.096 0.000 1.174 292 L CA -0.040 54.865 54.840 0.108 0.000 0.989 292 L CB 1.062 43.192 42.059 0.119 0.000 1.311 292 L HN 0.487 nan 8.230 nan 0.000 0.455 293 T N -3.238 111.371 114.554 0.093 0.000 2.975 293 T HA 0.282 4.632 4.350 0.000 0.000 0.261 293 T C 1.327 176.054 174.700 0.045 0.000 0.984 293 T CA 0.376 62.521 62.100 0.075 0.000 0.911 293 T CB 1.009 69.933 68.868 0.094 0.000 1.127 293 T HN 0.652 nan 8.240 nan 0.000 0.514 294 G N 1.568 110.391 108.800 0.039 0.000 2.234 294 G HA2 -0.214 3.746 3.960 0.000 0.000 0.235 294 G HA3 -0.214 3.746 3.960 0.000 0.000 0.235 294 G C 0.211 175.095 174.900 -0.026 0.000 0.997 294 G CA -0.111 44.993 45.100 0.007 0.000 0.623 294 G HN 0.695 nan 8.290 nan 0.000 0.514 295 R N -0.539 119.935 120.500 -0.044 0.000 2.691 295 R HA 0.617 4.957 4.340 0.000 0.000 0.259 295 R C 0.742 176.988 176.300 -0.090 0.000 1.048 295 R CA -0.487 55.513 56.100 -0.168 0.000 1.086 295 R CB 0.326 30.418 30.300 -0.346 0.000 1.166 295 R HN 0.389 nan 8.270 nan 0.000 0.526 296 H N 1.411 120.478 119.070 -0.006 0.000 2.770 296 H HA -0.157 4.399 4.556 0.000 0.000 0.309 296 H C -0.674 174.666 175.328 0.019 0.000 1.206 296 H CA 1.090 57.141 56.048 0.006 0.000 1.147 296 H CB -1.573 28.206 29.762 0.028 0.000 1.422 296 H HN 0.885 nan 8.280 nan 0.000 0.420 297 E N -1.871 118.368 120.200 0.064 0.000 2.694 297 E HA -0.190 4.160 4.350 0.000 0.000 0.272 297 E C 0.314 176.955 176.600 0.068 0.000 1.040 297 E CA 1.013 57.443 56.400 0.049 0.000 0.809 297 E CB -1.434 28.298 29.700 0.053 0.000 1.389 297 E HN 0.774 nan 8.360 nan 0.000 0.413 298 T N -3.187 111.407 114.554 0.067 0.000 2.926 298 T HA 0.804 5.154 4.350 0.000 0.000 0.289 298 T C -0.119 174.604 174.700 0.038 0.000 1.054 298 T CA -0.400 61.743 62.100 0.071 0.000 1.015 298 T CB 2.407 71.338 68.868 0.105 0.000 1.167 298 T HN 0.373 nan 8.240 nan 0.000 0.526 299 A N 0.777 123.621 122.820 0.040 0.000 2.325 299 A HA 0.642 4.962 4.320 0.000 0.000 0.333 299 A C -0.171 177.446 177.584 0.056 0.000 1.155 299 A CA -0.721 51.330 52.037 0.023 0.000 0.814 299 A CB 0.632 19.626 19.000 -0.010 0.000 1.206 299 A HN 1.002 nan 8.150 nan 0.000 0.482 300 D N 0.884 121.310 120.400 0.044 0.000 2.525 300 D HA 0.061 4.701 4.640 0.000 0.000 0.235 300 D C 1.244 177.610 176.300 0.110 0.000 1.137 300 D CA 0.356 54.395 54.000 0.064 0.000 0.868 300 D CB 0.236 41.061 40.800 0.042 0.000 1.180 300 D HN 0.367 nan 8.370 nan 0.000 0.465 301 I N 2.140 122.789 120.570 0.132 0.000 2.264 301 I HA -0.253 3.917 4.170 0.000 0.000 0.248 301 I C 1.791 178.072 176.117 0.275 0.000 1.111 301 I CA 0.897 62.313 61.300 0.194 0.000 1.382 301 I CB -0.485 37.598 38.000 0.139 0.000 1.060 301 I HN 0.367 nan 8.210 nan 0.000 0.418 302 N N 0.579 119.376 118.700 0.161 0.000 2.300 302 N HA -0.031 4.709 4.740 0.000 0.000 0.179 302 N C 1.123 176.665 175.510 0.053 0.000 1.016 302 N CA 1.387 54.514 53.050 0.128 0.000 0.876 302 N CB -0.292 38.243 38.487 0.079 0.000 0.979 302 N HN 0.558 nan 8.380 nan 0.000 0.432 303 T N -1.886 112.675 114.554 0.012 0.000 2.918 303 T HA 0.451 4.801 4.350 0.000 0.000 0.283 303 T C -0.397 174.198 174.700 -0.176 0.000 1.001 303 T CA -0.785 61.285 62.100 -0.051 0.000 1.041 303 T CB 1.466 70.327 68.868 -0.012 0.000 1.028 303 T HN 0.033 nan 8.240 nan 0.000 0.511 304 F N 1.786 121.534 119.950 -0.337 0.000 2.495 304 F HA 0.626 5.153 4.527 0.000 0.000 0.327 304 F C -0.288 175.482 175.800 -0.049 0.000 1.103 304 F CA -0.285 57.544 58.000 -0.284 0.000 0.949 304 F CB 1.681 40.471 39.000 -0.350 0.000 1.142 304 F HN 1.006 nan 8.300 nan 0.000 0.457 305 S N 5.458 120.939 115.700 -0.364 0.000 2.579 305 S HA 0.683 5.154 4.470 0.000 0.000 0.272 305 S C -1.601 172.930 174.600 -0.116 0.000 1.141 305 S CA -0.853 57.298 58.200 -0.082 0.000 0.843 305 S CB 2.057 65.212 63.200 -0.076 0.000 1.122 305 S HN 0.978 nan 8.310 nan 0.000 0.468 306 W N 0.315 121.573 121.300 -0.071 0.000 3.062 306 W HA 0.838 5.498 4.660 0.000 0.000 0.336 306 W C -0.621 175.901 176.519 0.006 0.000 1.224 306 W CA -0.795 56.527 57.345 -0.039 0.000 1.159 306 W CB 0.977 30.469 29.460 0.054 0.000 1.454 306 W HN 1.288 nan 8.180 nan 0.000 0.569 307 G N -0.267 108.513 108.800 -0.034 0.000 2.488 307 G HA2 0.413 4.374 3.960 0.000 0.000 0.301 307 G HA3 0.413 4.374 3.960 0.000 0.000 0.301 307 G C -1.128 173.810 174.900 0.064 0.000 1.339 307 G CA -0.236 44.723 45.100 -0.234 0.000 0.803 307 G HN 0.459 nan 8.290 nan 0.000 0.482 308 V N 0.528 120.447 119.914 0.009 0.000 2.300 308 V HA 0.311 4.431 4.120 0.000 0.000 0.233 308 V C 2.536 178.666 176.094 0.060 0.000 1.052 308 V CA 2.073 64.427 62.300 0.089 0.000 1.026 308 V CB -0.274 31.592 31.823 0.071 0.000 0.661 308 V HN 1.134 nan 8.190 nan 0.000 0.470 309 A N 0.612 123.443 122.820 0.020 0.000 2.684 309 A HA 0.266 4.586 4.320 0.000 0.000 0.288 309 A C 0.509 178.095 177.584 0.003 0.000 1.337 309 A CA -0.084 51.962 52.037 0.015 0.000 0.946 309 A CB -0.814 18.189 19.000 0.004 0.000 1.093 309 A HN 0.440 nan 8.150 nan 0.000 0.543 310 N N 0.724 119.426 118.700 0.004 0.000 2.469 310 N HA 0.175 4.915 4.740 0.000 0.000 0.239 310 N C 0.748 176.249 175.510 -0.015 0.000 1.053 310 N CA -0.217 52.822 53.050 -0.018 0.000 0.937 310 N CB 0.312 38.774 38.487 -0.041 0.000 1.163 310 N HN 0.345 nan 8.380 nan 0.000 0.509 311 R N 1.585 122.072 120.500 -0.023 0.000 2.316 311 R HA 0.057 4.397 4.340 0.000 0.000 0.202 311 R C 1.384 177.667 176.300 -0.028 0.000 1.029 311 R CA 0.712 56.795 56.100 -0.028 0.000 1.018 311 R CB 0.225 30.510 30.300 -0.026 0.000 0.888 311 R HN 0.512 nan 8.270 nan 0.000 0.471 312 G N -0.126 108.654 108.800 -0.033 0.000 2.985 312 G HA2 0.171 4.131 3.960 0.000 0.000 0.209 312 G HA3 0.171 4.131 3.960 0.000 0.000 0.209 312 G C 0.191 175.068 174.900 -0.038 0.000 1.165 312 G CA 0.131 45.211 45.100 -0.033 0.000 0.776 312 G HN 0.276 nan 8.290 nan 0.000 0.541 313 A N -0.603 122.193 122.820 -0.041 0.000 2.269 313 A HA 0.711 5.031 4.320 0.000 0.000 0.327 313 A C 1.386 178.929 177.584 -0.069 0.000 1.112 313 A CA -0.017 51.986 52.037 -0.058 0.000 0.865 313 A CB 1.156 20.133 19.000 -0.039 0.000 1.227 313 A HN 0.043 nan 8.150 nan 0.000 0.498 314 S N -1.179 114.423 115.700 -0.164 0.000 2.395 314 S HA 0.093 4.563 4.470 0.000 0.000 0.225 314 S C 0.541 175.079 174.600 -0.104 0.000 1.027 314 S CA 0.941 59.017 58.200 -0.207 0.000 0.965 314 S CB -0.071 62.816 63.200 -0.521 0.000 0.812 314 S HN 0.505 nan 8.310 nan 0.000 0.482 315 V N 0.979 120.858 119.914 -0.058 0.000 2.823 315 V HA 0.553 4.673 4.120 0.000 0.000 0.312 315 V C -0.349 175.881 176.094 0.228 0.000 1.072 315 V CA -1.004 61.399 62.300 0.172 0.000 0.937 315 V CB 2.075 34.076 31.823 0.296 0.000 1.013 315 V HN 0.220 nan 8.190 nan 0.000 0.430 316 R N 2.320 122.970 120.500 0.250 0.000 2.628 316 R HA 0.813 5.153 4.340 0.000 0.000 0.288 316 R C -2.187 174.276 176.300 0.272 0.000 0.980 316 R CA -0.436 55.797 56.100 0.222 0.000 0.891 316 R CB 2.234 32.599 30.300 0.108 0.000 1.188 316 R HN 0.490 nan 8.270 nan 0.000 0.450 317 V N 3.450 123.521 119.914 0.261 0.000 2.409 317 V HA 0.431 4.551 4.120 0.000 0.000 0.291 317 V C 0.762 176.889 176.094 0.055 0.000 1.020 317 V CA -0.678 61.738 62.300 0.192 0.000 0.848 317 V CB 1.434 33.428 31.823 0.285 0.000 0.990 317 V HN 0.981 nan 8.190 nan 0.000 0.430 318 G N 3.821 112.577 108.800 -0.073 0.000 2.368 318 G HA2 0.047 4.007 3.960 0.000 0.000 0.233 318 G HA3 0.047 4.007 3.960 0.000 0.000 0.233 318 G C 0.982 175.824 174.900 -0.098 0.000 1.267 318 G CA -0.236 44.803 45.100 -0.102 0.000 0.873 318 G HN 0.642 nan 8.290 nan 0.000 0.539 319 R N 0.948 121.418 120.500 -0.050 0.000 2.113 319 R HA -0.131 4.209 4.340 0.000 0.000 0.244 319 R C 2.273 178.523 176.300 -0.084 0.000 1.142 319 R CA 1.651 57.720 56.100 -0.051 0.000 0.953 319 R CB -0.688 29.600 30.300 -0.021 0.000 0.860 319 R HN 0.868 nan 8.270 nan 0.000 0.438 320 E N -0.181 119.973 120.200 -0.078 0.000 2.049 320 E HA -0.192 4.158 4.350 0.000 0.000 0.198 320 E C 1.765 178.285 176.600 -0.133 0.000 1.007 320 E CA 2.167 58.521 56.400 -0.077 0.000 0.809 320 E CB -0.020 29.657 29.700 -0.037 0.000 0.749 320 E HN 0.465 nan 8.360 nan 0.000 0.450 321 T N -1.309 113.115 114.554 -0.215 0.000 2.995 321 T HA -0.113 4.237 4.350 0.000 0.000 0.269 321 T C 1.723 176.185 174.700 -0.397 0.000 1.091 321 T CA 1.287 63.224 62.100 -0.271 0.000 1.128 321 T CB 0.035 68.701 68.868 -0.337 0.000 0.891 321 T HN 0.196 nan 8.240 nan 0.000 0.492 322 E N 0.611 120.566 120.200 -0.407 0.000 2.047 322 E HA -0.195 4.155 4.350 0.000 0.000 0.191 322 E C 2.321 178.731 176.600 -0.317 0.000 0.987 322 E CA 0.934 56.998 56.400 -0.560 0.000 0.799 322 E CB -0.265 29.269 29.700 -0.277 0.000 0.752 322 E HN 0.684 nan 8.360 nan 0.000 0.449 323 Q N 0.015 119.712 119.800 -0.172 0.000 2.291 323 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 323 Q C 1.079 177.034 176.000 -0.075 0.000 0.970 323 Q CA 0.929 56.679 55.803 -0.088 0.000 0.876 323 Q CB 0.052 28.757 28.738 -0.055 0.000 0.935 323 Q HN 0.342 nan 8.270 nan 0.000 0.455 324 N N -1.346 117.291 118.700 -0.105 0.000 2.280 324 N HA 0.067 4.807 4.740 0.000 0.000 0.192 324 N C 0.596 176.072 175.510 -0.057 0.000 1.109 324 N CA 0.306 53.317 53.050 -0.064 0.000 0.855 324 N CB 0.678 39.135 38.487 -0.051 0.000 0.974 324 N HN 0.313 nan 8.380 nan 0.000 0.482 325 G N 2.321 111.063 108.800 -0.097 0.000 2.200 325 G HA2 -0.341 3.619 3.960 0.000 0.000 0.268 325 G HA3 -0.341 3.619 3.960 0.000 0.000 0.268 325 G C -0.062 174.849 174.900 0.017 0.000 0.986 325 G CA 1.278 46.370 45.100 -0.013 0.000 0.677 325 G HN 0.536 nan 8.290 nan 0.000 0.532 326 K N -2.306 118.063 120.400 -0.052 0.000 2.550 326 K HA 0.727 5.047 4.320 0.000 0.000 0.252 326 K C 0.243 176.818 176.600 -0.042 0.000 0.943 326 K CA -0.464 55.813 56.287 -0.016 0.000 0.806 326 K CB 1.774 34.274 32.500 0.000 0.000 1.289 326 K HN 1.174 nan 8.250 nan 0.000 0.435 327 G N 1.663 110.459 108.800 -0.007 0.000 2.570 327 G HA2 0.252 4.212 3.960 0.000 0.000 0.072 327 G HA3 0.252 4.212 3.960 0.000 0.000 0.072 327 G C -1.907 173.078 174.900 0.142 0.000 1.030 327 G CA 0.118 45.235 45.100 0.028 0.000 1.277 327 G HN 0.896 nan 8.290 nan 0.000 0.559 328 Y N -0.488 119.873 120.300 0.102 0.000 2.609 328 Y HA 0.807 5.357 4.550 0.000 0.000 0.336 328 Y C -1.013 175.031 175.900 0.240 0.000 1.129 328 Y CA -2.277 55.901 58.100 0.129 0.000 1.040 328 Y CB 0.885 39.379 38.460 0.055 0.000 1.310 328 Y HN 1.011 nan 8.280 nan 0.000 0.460 329 F N -0.512 119.635 119.950 0.327 0.000 2.598 329 F HA 0.767 5.294 4.527 0.000 0.000 0.327 329 F C -0.775 175.253 175.800 0.381 0.000 1.057 329 F CA -1.224 56.937 58.000 0.268 0.000 0.957 329 F CB 2.204 41.322 39.000 0.195 0.000 1.278 329 F HN 0.704 nan 8.300 nan 0.000 0.484 330 E N 1.728 122.138 120.200 0.349 0.000 2.129 330 E HA 0.120 4.470 4.350 0.000 0.000 0.268 330 E C -1.682 175.060 176.600 0.237 0.000 0.900 330 E CA -0.710 55.817 56.400 0.211 0.000 0.755 330 E CB 1.023 30.837 29.700 0.191 0.000 1.117 330 E HN 0.710 nan 8.360 nan 0.000 0.410 331 D N 4.251 124.765 120.400 0.190 0.000 2.365 331 D HA 0.080 4.720 4.640 0.000 0.000 0.237 331 D C 0.343 176.740 176.300 0.161 0.000 1.190 331 D CA -0.110 54.047 54.000 0.261 0.000 0.867 331 D CB 0.584 41.575 40.800 0.320 0.000 1.050 331 D HN 0.457 nan 8.370 nan 0.000 0.491 332 R N 3.007 123.565 120.500 0.096 0.000 2.320 332 R HA 0.167 4.507 4.340 0.000 0.000 0.211 332 R C 1.457 177.856 176.300 0.166 0.000 0.931 332 R CA -0.015 56.089 56.100 0.006 0.000 1.071 332 R CB 0.550 30.744 30.300 -0.176 0.000 1.025 332 R HN 0.288 nan 8.270 nan 0.000 0.495 333 R N 0.735 121.372 120.500 0.229 0.000 2.127 333 R HA 0.048 4.388 4.340 0.000 0.000 0.217 333 R C -1.689 174.764 176.300 0.255 0.000 1.074 333 R CA 0.133 56.417 56.100 0.307 0.000 0.991 333 R CB -0.899 29.679 30.300 0.463 0.000 0.895 333 R HN 0.137 nan 8.270 nan 0.000 0.450 334 P HA 0.063 nan 4.420 nan 0.000 0.271 334 P C -0.863 176.387 177.300 -0.083 0.000 1.216 334 P CA 0.133 63.060 63.100 -0.288 0.000 0.771 334 P CB 1.207 32.536 31.700 -0.617 0.000 0.864 335 A N 2.535 125.327 122.820 -0.047 0.000 2.313 335 A HA 0.283 4.603 4.320 0.000 0.000 0.261 335 A C 1.577 179.114 177.584 -0.078 0.000 1.090 335 A CA 0.235 52.258 52.037 -0.022 0.000 0.807 335 A CB -0.301 18.711 19.000 0.020 0.000 1.055 335 A HN 0.585 nan 8.150 nan 0.000 0.492 336 S N 0.574 116.247 115.700 -0.045 0.000 2.440 336 S HA -0.183 4.287 4.470 0.000 0.000 0.238 336 S C 0.938 175.501 174.600 -0.062 0.000 1.010 336 S CA 1.352 59.529 58.200 -0.038 0.000 0.972 336 S CB -0.536 62.705 63.200 0.068 0.000 0.774 336 S HN 0.890 nan 8.310 nan 0.000 0.501 337 N N 1.232 119.910 118.700 -0.037 0.000 2.268 337 N HA 0.116 4.856 4.740 0.000 0.000 0.204 337 N C 0.502 175.944 175.510 -0.114 0.000 1.124 337 N CA -0.268 52.742 53.050 -0.066 0.000 0.838 337 N CB -0.451 38.063 38.487 0.045 0.000 0.994 337 N HN 0.471 nan 8.380 nan 0.000 0.489 338 M N 1.212 120.715 119.600 -0.162 0.000 2.245 338 M HA -0.004 4.477 4.480 0.000 0.000 0.335 338 M C -0.686 175.480 176.300 -0.222 0.000 1.155 338 M CA 0.540 55.735 55.300 -0.175 0.000 1.055 338 M CB 0.398 32.846 32.600 -0.253 0.000 1.670 338 M HN 0.007 nan 8.290 nan 0.000 0.447 339 D N 7.313 127.668 120.400 -0.076 0.000 2.316 339 D HA 0.270 4.910 4.640 0.000 0.000 0.245 339 D C -1.819 174.422 176.300 -0.099 0.000 1.171 339 D CA -1.879 52.135 54.000 0.024 0.000 0.856 339 D CB 1.213 42.172 40.800 0.265 0.000 1.090 339 D HN 0.402 nan 8.370 nan 0.000 0.476 340 P HA -0.183 nan 4.420 nan 0.000 0.218 340 P C 1.100 178.332 177.300 -0.113 0.000 1.149 340 P CA 0.878 63.781 63.100 -0.329 0.000 0.817 340 P CB 0.164 31.539 31.700 -0.542 0.000 0.785 341 Y N 0.456 120.821 120.300 0.109 0.000 2.081 341 Y HA -0.183 4.367 4.550 0.000 0.000 0.280 341 Y C 2.731 178.680 175.900 0.082 0.000 1.163 341 Y CA 0.746 58.932 58.100 0.143 0.000 1.135 341 Y CB -1.855 36.734 38.460 0.214 0.000 0.970 341 Y HN -0.233 nan 8.280 nan 0.000 0.498 342 V N -1.070 118.985 119.914 0.235 0.000 2.261 342 V HA -0.259 3.861 4.120 0.000 0.000 0.246 342 V C 2.329 178.447 176.094 0.039 0.000 1.047 342 V CA 1.764 64.135 62.300 0.118 0.000 1.015 342 V CB -0.937 30.948 31.823 0.104 0.000 0.642 342 V HN 0.239 nan 8.190 nan 0.000 0.446 343 V N -0.874 119.028 119.914 -0.021 0.000 2.427 343 V HA -0.243 3.878 4.120 0.000 0.000 0.248 343 V C 2.600 178.649 176.094 -0.075 0.000 1.051 343 V CA 2.511 64.764 62.300 -0.079 0.000 1.048 343 V CB -0.593 31.058 31.823 -0.287 0.000 0.666 343 V HN 0.621 nan 8.190 nan 0.000 0.456 344 T N -0.153 114.332 114.554 -0.115 0.000 2.777 344 T HA -0.144 4.207 4.350 0.000 0.000 0.266 344 T C 2.133 176.863 174.700 0.049 0.000 1.040 344 T CA 1.996 63.939 62.100 -0.261 0.000 1.141 344 T CB -0.158 68.411 68.868 -0.499 0.000 0.868 344 T HN 0.739 nan 8.240 nan 0.000 0.444 345 S N 0.504 116.271 115.700 0.111 0.000 2.377 345 S HA 0.010 4.480 4.470 0.000 0.000 0.223 345 S C 2.202 176.761 174.600 -0.069 0.000 1.030 345 S CA 0.981 59.121 58.200 -0.100 0.000 0.970 345 S CB -0.648 62.429 63.200 -0.204 0.000 0.830 345 S HN 0.494 nan 8.310 nan 0.000 0.473 346 M N 1.209 120.786 119.600 -0.038 0.000 2.144 346 M HA -0.065 4.415 4.480 0.000 0.000 0.260 346 M C 1.913 178.235 176.300 0.036 0.000 1.067 346 M CA 1.672 56.940 55.300 -0.054 0.000 1.095 346 M CB -0.431 32.063 32.600 -0.177 0.000 1.365 346 M HN 0.374 nan 8.290 nan 0.000 0.406 347 I N -0.258 120.350 120.570 0.063 0.000 2.252 347 I HA -0.248 3.922 4.170 0.000 0.000 0.245 347 I C 2.557 178.703 176.117 0.049 0.000 1.102 347 I CA 1.160 62.518 61.300 0.097 0.000 1.385 347 I CB -0.578 37.391 38.000 -0.052 0.000 1.064 347 I HN 0.377 nan 8.210 nan 0.000 0.414 348 A N 0.037 122.925 122.820 0.114 0.000 1.902 348 A HA -0.262 4.058 4.320 0.000 0.000 0.217 348 A C 2.327 180.004 177.584 0.156 0.000 1.181 348 A CA 1.800 53.974 52.037 0.228 0.000 0.623 348 A CB -0.603 18.544 19.000 0.245 0.000 0.818 348 A HN 0.450 nan 8.150 nan 0.000 0.443 349 E N -0.889 119.356 120.200 0.075 0.000 2.051 349 E HA -0.148 4.202 4.350 0.000 0.000 0.192 349 E C 1.767 178.455 176.600 0.147 0.000 0.991 349 E CA 1.618 58.066 56.400 0.080 0.000 0.799 349 E CB -0.131 29.584 29.700 0.025 0.000 0.748 349 E HN 0.522 nan 8.360 nan 0.000 0.449 350 T N -0.371 114.261 114.554 0.131 0.000 3.051 350 T HA -0.050 4.301 4.350 0.000 0.000 0.269 350 T C 1.502 176.334 174.700 0.220 0.000 1.127 350 T CA 1.207 63.365 62.100 0.097 0.000 1.107 350 T CB -0.018 68.835 68.868 -0.024 0.000 0.898 350 T HN 0.096 nan 8.240 nan 0.000 0.517 351 T N 0.146 114.842 114.554 0.237 0.000 3.000 351 T HA 0.378 4.728 4.350 0.000 0.000 0.248 351 T C 1.517 176.368 174.700 0.252 0.000 1.034 351 T CA 0.037 62.303 62.100 0.278 0.000 1.060 351 T CB 0.242 69.346 68.868 0.392 0.000 0.983 351 T HN 0.237 nan 8.240 nan 0.000 0.482 352 I N -0.412 120.297 120.570 0.231 0.000 3.523 352 I HA 0.088 4.258 4.170 0.000 0.000 0.244 352 I C 2.188 178.396 176.117 0.152 0.000 1.110 352 I CA 0.250 61.656 61.300 0.176 0.000 1.517 352 I CB -0.196 37.905 38.000 0.169 0.000 1.505 352 I HN -0.084 nan 8.210 nan 0.000 0.460 353 V N 0.388 120.396 119.914 0.156 0.000 2.233 353 V HA -0.257 3.863 4.120 0.000 0.000 0.247 353 V C 0.898 177.099 176.094 0.178 0.000 1.050 353 V CA 1.405 63.790 62.300 0.141 0.000 1.010 353 V CB -0.565 31.334 31.823 0.125 0.000 0.637 353 V HN 0.501 nan 8.190 nan 0.000 0.444 354 W N 1.464 122.780 121.300 0.026 0.000 2.170 354 W HA 0.399 5.060 4.660 0.000 0.000 0.336 354 W C 0.386 176.909 176.519 0.006 0.000 1.283 354 W CA 0.152 57.506 57.345 0.015 0.000 1.224 354 W CB 0.345 29.815 29.460 0.017 0.000 1.132 354 W HN -0.017 nan 8.180 nan 0.000 0.571 355 K N 0.000 119.985 120.400 -0.692 0.000 2.780 355 K HA 0.000 4.320 4.320 0.000 0.000 0.191 355 K CA 0.000 55.862 56.287 -0.708 0.000 0.838 355 K CB 0.000 32.300 32.500 -0.334 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543