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 1f6m_1_B DATA FIRST_RESID 1 DATA SEQUENCE GTTKHSKLLI LGSGPAGYTA AVYAARANLQ PVLITGMEKG GQLTTTTEVE DATA SEQUENCE NWPGDPNDLT GPLLMERMHE HATKFETEII FDHINKVDLQ NRPFRLNGDN DATA SEQUENCE GEYTCDALII ATGASARYLG LPSEEAFKGR GVSASATCDG FFYRNQKVAV DATA SEQUENCE IGGGNTAVEE ALYLSNIASE VHLIHRRDGF RAEKILIKRL MDKVENGNII DATA SEQUENCE LHTNRTLEEV TGDQMGVTGV RLRDTQNSDN IESLDVAGLF VAIGHSPNTA DATA SEQUENCE IFEGQLELEN GYIKVQSGIH GNATQTSIPG VFAAGDVMDH IYRQAITSAG DATA SEQUENCE TGCMAALDAE RYLDGLADAK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.883 174.900 -0.029 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 T N 1.674 116.202 114.554 -0.043 0.000 2.753 2 T HA 0.566 4.916 4.350 0.000 0.000 0.297 2 T C -0.027 174.616 174.700 -0.095 0.000 0.981 2 T CA -0.064 62.005 62.100 -0.052 0.000 0.956 2 T CB 1.773 70.613 68.868 -0.046 0.000 0.936 2 T HN 0.060 nan 8.240 nan 0.000 0.463 3 T N 3.730 118.240 114.554 -0.073 0.000 2.859 3 T HA 0.485 4.835 4.350 0.000 0.000 0.281 3 T C -0.213 174.452 174.700 -0.058 0.000 1.005 3 T CA -0.765 61.279 62.100 -0.092 0.000 1.025 3 T CB 1.432 70.276 68.868 -0.040 0.000 0.977 3 T HN 0.400 nan 8.240 nan 0.000 0.458 4 K N 2.009 122.361 120.400 -0.080 0.000 2.376 4 K HA 0.412 4.732 4.320 0.000 0.000 0.257 4 K C -1.342 175.362 176.600 0.173 0.000 0.939 4 K CA -0.706 55.608 56.287 0.044 0.000 0.809 4 K CB 1.003 33.532 32.500 0.049 0.000 1.121 4 K HN 0.700 nan 8.250 nan 0.000 0.425 5 H N 0.827 119.946 119.070 0.081 0.000 2.499 5 H HA 0.552 5.108 4.556 0.000 0.000 0.340 5 H C -1.462 173.931 175.328 0.107 0.000 1.148 5 H CA -0.056 56.050 56.048 0.097 0.000 1.215 5 H CB 1.822 31.623 29.762 0.065 0.000 1.529 5 H HN 0.478 nan 8.280 nan 0.000 0.510 6 S N 2.744 118.042 115.700 -0.671 0.000 2.537 6 S HA 0.231 4.701 4.470 0.000 0.000 0.271 6 S C 0.316 174.627 174.600 -0.481 0.000 1.148 6 S CA -0.856 57.105 58.200 -0.398 0.000 0.868 6 S CB 1.174 64.312 63.200 -0.103 0.000 1.115 6 S HN 0.812 nan 8.310 nan 0.000 0.461 7 K N 0.878 121.149 120.400 -0.215 0.000 2.009 7 K HA -0.051 4.269 4.320 0.000 0.000 0.210 7 K C 0.412 177.030 176.600 0.030 0.000 1.049 7 K CA 1.253 57.513 56.287 -0.045 0.000 0.929 7 K CB -0.210 32.314 32.500 0.040 0.000 0.714 7 K HN 0.465 nan 8.250 nan 0.000 0.440 8 L N 1.031 122.270 121.223 0.027 0.000 2.333 8 L HA 0.394 4.735 4.340 0.000 0.000 0.280 8 L C -1.453 175.438 176.870 0.035 0.000 1.004 8 L CA -0.700 54.179 54.840 0.064 0.000 0.820 8 L CB 1.546 43.646 42.059 0.069 0.000 1.247 8 L HN -0.086 nan 8.230 nan 0.000 0.416 9 L N 6.235 127.484 121.223 0.044 0.000 2.349 9 L HA 0.631 4.972 4.340 0.000 0.000 0.278 9 L C -1.120 175.744 176.870 -0.010 0.000 0.996 9 L CA -0.086 54.760 54.840 0.008 0.000 0.825 9 L CB 1.447 43.516 42.059 0.017 0.000 1.243 9 L HN 0.557 nan 8.230 nan 0.000 0.412 10 I N 5.697 126.246 120.570 -0.034 0.000 2.354 10 I HA 0.270 4.440 4.170 0.000 0.000 0.292 10 I C -0.878 175.188 176.117 -0.085 0.000 0.989 10 I CA -0.729 60.543 61.300 -0.046 0.000 1.188 10 I CB 1.591 39.569 38.000 -0.037 0.000 1.342 10 I HN 0.376 nan 8.210 nan 0.000 0.457 11 L N 6.354 127.531 121.223 -0.077 0.000 2.287 11 L HA 0.715 5.055 4.340 0.000 0.000 0.280 11 L C 0.273 177.092 176.870 -0.085 0.000 1.055 11 L CA 0.026 54.816 54.840 -0.083 0.000 0.863 11 L CB 0.341 42.389 42.059 -0.019 0.000 1.245 11 L HN 0.806 nan 8.230 nan 0.000 0.432 12 G N 1.610 110.334 108.800 -0.127 0.000 2.435 12 G HA2 0.181 4.142 3.960 0.000 0.000 0.603 12 G HA3 0.181 4.142 3.960 0.000 0.000 0.603 12 G C -0.430 174.312 174.900 -0.263 0.000 1.496 12 G CA -0.298 44.718 45.100 -0.139 0.000 0.896 12 G HN 0.521 nan 8.290 nan 0.000 0.657 13 S N 0.246 115.771 115.700 -0.292 0.000 2.592 13 S HA 0.657 5.127 4.470 0.000 0.000 0.243 13 S C 0.944 175.304 174.600 -0.400 0.000 1.160 13 S CA 0.473 58.289 58.200 -0.640 0.000 1.145 13 S CB 0.804 63.757 63.200 -0.411 0.000 0.909 13 S HN 1.723 nan 8.310 nan 0.000 0.487 14 G N 2.291 110.968 108.800 -0.205 0.000 2.568 14 G HA2 0.567 4.527 3.960 0.000 0.000 0.293 14 G HA3 0.567 4.527 3.960 0.000 0.000 0.293 14 G C -1.482 173.459 174.900 0.068 0.000 1.347 14 G CA -1.874 43.218 45.100 -0.014 0.000 1.039 14 G HN 0.170 nan 8.290 nan 0.000 0.523 15 P HA -0.114 nan 4.420 nan 0.000 0.218 15 P C 1.765 179.139 177.300 0.123 0.000 1.149 15 P CA 1.846 65.016 63.100 0.117 0.000 0.817 15 P CB 0.162 31.895 31.700 0.054 0.000 0.785 16 A N 0.755 123.619 122.820 0.073 0.000 1.855 16 A HA -0.028 4.292 4.320 0.000 0.000 0.215 16 A C 2.679 180.278 177.584 0.025 0.000 1.191 16 A CA 2.085 54.151 52.037 0.049 0.000 0.613 16 A CB -1.964 17.053 19.000 0.029 0.000 0.829 16 A HN 0.277 nan 8.150 nan 0.000 0.442 17 G N -1.579 107.203 108.800 -0.031 0.000 2.459 17 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 17 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 17 G C 1.458 176.337 174.900 -0.035 0.000 1.183 17 G CA 1.287 46.333 45.100 -0.089 0.000 0.776 17 G HN 0.486 nan 8.290 nan 0.000 0.552 18 Y N 1.344 121.658 120.300 0.023 0.000 2.274 18 Y HA -0.050 4.500 4.550 0.000 0.000 0.290 18 Y C 3.272 179.182 175.900 0.017 0.000 1.145 18 Y CA 1.381 59.492 58.100 0.017 0.000 1.203 18 Y CB -0.688 37.782 38.460 0.017 0.000 0.984 18 Y HN 0.147 nan 8.280 nan 0.000 0.533 19 T N -0.625 114.047 114.554 0.197 0.000 2.896 19 T HA -0.075 4.275 4.350 0.000 0.000 0.263 19 T C 2.242 177.039 174.700 0.163 0.000 1.050 19 T CA 1.058 63.259 62.100 0.169 0.000 1.140 19 T CB -0.481 68.479 68.868 0.153 0.000 0.877 19 T HN 0.378 nan 8.240 nan 0.000 0.457 20 A N 1.431 124.305 122.820 0.090 0.000 1.978 20 A HA 0.135 4.455 4.320 0.000 0.000 0.220 20 A C 2.551 180.194 177.584 0.098 0.000 1.170 20 A CA 1.784 53.856 52.037 0.058 0.000 0.636 20 A CB -0.926 18.079 19.000 0.009 0.000 0.810 20 A HN 0.500 nan 8.150 nan 0.000 0.448 21 A N -0.006 122.878 122.820 0.108 0.000 1.855 21 A HA 0.003 4.323 4.320 0.000 0.000 0.215 21 A C 2.364 180.013 177.584 0.108 0.000 1.191 21 A CA 2.184 54.287 52.037 0.110 0.000 0.613 21 A CB -1.330 17.762 19.000 0.153 0.000 0.829 21 A HN 1.188 nan 8.150 nan 0.000 0.442 22 V N -3.218 116.753 119.914 0.095 0.000 2.490 22 V HA -0.256 3.864 4.120 0.000 0.000 0.250 22 V C 2.218 178.266 176.094 -0.078 0.000 1.061 22 V CA 2.094 64.417 62.300 0.037 0.000 1.064 22 V CB -1.292 30.441 31.823 -0.150 0.000 0.670 22 V HN 0.495 nan 8.190 nan 0.000 0.461 23 Y N 1.513 121.776 120.300 -0.062 0.000 2.163 23 Y HA 0.124 4.674 4.550 0.000 0.000 0.288 23 Y C 2.907 178.759 175.900 -0.080 0.000 1.136 23 Y CA 2.027 60.078 58.100 -0.082 0.000 1.147 23 Y CB -0.905 37.517 38.460 -0.063 0.000 0.987 23 Y HN 0.311 nan 8.280 nan 0.000 0.509 24 A N -0.066 122.812 122.820 0.096 0.000 1.933 24 A HA -0.165 4.155 4.320 0.000 0.000 0.218 24 A C 2.415 180.002 177.584 0.004 0.000 1.175 24 A CA 1.824 53.886 52.037 0.042 0.000 0.628 24 A CB -1.275 17.752 19.000 0.046 0.000 0.814 24 A HN 0.426 nan 8.150 nan 0.000 0.444 25 A N 0.137 122.959 122.820 0.003 0.000 1.883 25 A HA -0.186 4.134 4.320 0.000 0.000 0.217 25 A C 2.134 179.661 177.584 -0.096 0.000 1.186 25 A CA 1.499 53.540 52.037 0.006 0.000 0.624 25 A CB -0.500 18.564 19.000 0.107 0.000 0.822 25 A HN 0.550 nan 8.150 nan 0.000 0.444 26 R N -0.452 119.895 120.500 -0.255 0.000 2.357 26 R HA 0.083 4.423 4.340 0.000 0.000 0.202 26 R C 1.219 177.410 176.300 -0.182 0.000 1.047 26 R CA 0.613 56.506 56.100 -0.345 0.000 1.034 26 R CB -0.282 29.690 30.300 -0.547 0.000 0.875 26 R HN 0.460 nan 8.270 nan 0.000 0.473 27 A N 0.773 123.533 122.820 -0.101 0.000 2.500 27 A HA 0.124 4.444 4.320 0.000 0.000 0.267 27 A C -0.124 177.444 177.584 -0.026 0.000 1.290 27 A CA -0.484 51.523 52.037 -0.050 0.000 0.928 27 A CB -0.300 18.689 19.000 -0.018 0.000 1.066 27 A HN 0.438 nan 8.150 nan 0.000 0.516 28 N N -0.332 118.350 118.700 -0.030 0.000 2.708 28 N HA -0.170 4.570 4.740 0.000 0.000 0.251 28 N C 0.319 175.836 175.510 0.012 0.000 1.017 28 N CA 0.385 53.432 53.050 -0.004 0.000 0.742 28 N CB -0.853 37.632 38.487 -0.003 0.000 0.943 28 N HN 0.548 nan 8.380 nan 0.000 0.539 29 L N -0.085 121.147 121.223 0.016 0.000 2.592 29 L HA 0.044 4.384 4.340 0.000 0.000 0.227 29 L C 0.670 177.560 176.870 0.033 0.000 1.127 29 L CA 0.161 55.019 54.840 0.029 0.000 0.884 29 L CB 0.106 42.185 42.059 0.034 0.000 1.065 29 L HN 0.237 nan 8.230 nan 0.000 0.457 30 Q N 0.694 120.514 119.800 0.034 0.000 2.434 30 Q HA -0.157 4.183 4.340 0.000 0.000 0.366 30 Q C -2.248 173.773 176.000 0.036 0.000 1.398 30 Q CA 0.036 55.862 55.803 0.039 0.000 1.074 30 Q CB -0.787 27.972 28.738 0.035 0.000 1.236 30 Q HN 0.239 nan 8.270 nan 0.000 0.329 31 P HA 0.253 nan 4.420 nan 0.000 0.282 31 P C -0.700 176.623 177.300 0.037 0.000 1.249 31 P CA -0.347 62.775 63.100 0.038 0.000 0.806 31 P CB 1.404 33.130 31.700 0.044 0.000 0.984 32 V N 4.451 124.379 119.914 0.024 0.000 2.417 32 V HA 0.380 4.500 4.120 0.000 0.000 0.291 32 V C 0.295 176.382 176.094 -0.012 0.000 1.024 32 V CA -0.683 61.629 62.300 0.020 0.000 0.861 32 V CB 1.463 33.302 31.823 0.027 0.000 0.985 32 V HN 0.488 nan 8.190 nan 0.000 0.436 33 L N 6.096 127.312 121.223 -0.010 0.000 2.346 33 L HA 0.685 5.025 4.340 0.000 0.000 0.276 33 L C -0.927 175.898 176.870 -0.074 0.000 1.006 33 L CA -0.475 54.336 54.840 -0.049 0.000 0.817 33 L CB 1.688 43.729 42.059 -0.031 0.000 1.272 33 L HN 0.550 nan 8.230 nan 0.000 0.421 34 I N 3.853 124.340 120.570 -0.138 0.000 2.339 34 I HA 0.183 4.353 4.170 0.000 0.000 0.290 34 I C 1.354 177.393 176.117 -0.130 0.000 0.994 34 I CA -0.274 60.928 61.300 -0.164 0.000 1.191 34 I CB 1.997 39.822 38.000 -0.290 0.000 1.343 34 I HN 0.789 nan 8.210 nan 0.000 0.458 35 T N 2.516 117.030 114.554 -0.068 0.000 2.708 35 T HA 0.105 4.455 4.350 0.000 0.000 0.266 35 T C 1.043 175.699 174.700 -0.075 0.000 1.037 35 T CA 0.694 62.772 62.100 -0.038 0.000 1.146 35 T CB -0.271 68.677 68.868 0.133 0.000 0.865 35 T HN 1.040 nan 8.240 nan 0.000 0.435 36 G N 1.277 109.994 108.800 -0.138 0.000 2.707 36 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 36 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 36 G C 0.491 175.323 174.900 -0.114 0.000 1.315 36 G CA -0.040 45.024 45.100 -0.060 0.000 0.832 36 G HN 0.852 nan 8.290 nan 0.000 0.573 37 M N -0.898 118.686 119.600 -0.028 0.000 2.213 37 M HA 0.185 4.665 4.480 0.000 0.000 0.263 37 M C 1.225 177.559 176.300 0.056 0.000 1.062 37 M CA 2.321 57.570 55.300 -0.086 0.000 1.105 37 M CB -0.020 32.494 32.600 -0.143 0.000 1.385 37 M HN 0.519 nan 8.290 nan 0.000 0.417 38 E N 2.711 122.949 120.200 0.062 0.000 2.069 38 E HA 0.156 4.507 4.350 0.000 0.000 0.254 38 E C -0.786 175.873 176.600 0.097 0.000 1.088 38 E CA -0.275 56.177 56.400 0.086 0.000 1.017 38 E CB 0.346 30.089 29.700 0.071 0.000 1.226 38 E HN 0.263 nan 8.360 nan 0.000 0.458 39 K N 1.798 122.291 120.400 0.155 0.000 2.447 39 K HA 0.069 4.389 4.320 0.000 0.000 0.281 39 K C 0.764 177.447 176.600 0.139 0.000 1.031 39 K CA 1.238 57.627 56.287 0.170 0.000 1.019 39 K CB 0.265 32.916 32.500 0.251 0.000 0.918 39 K HN 0.645 nan 8.250 nan 0.000 0.476 40 G N 2.447 111.347 108.800 0.167 0.000 2.284 40 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 40 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 40 G C 0.559 175.526 174.900 0.113 0.000 1.009 40 G CA -0.195 45.016 45.100 0.185 0.000 0.625 40 G HN 1.501 nan 8.290 nan 0.000 0.501 41 G N -0.561 108.279 108.800 0.068 0.000 2.698 41 G HA2 0.002 3.962 3.960 0.000 0.000 0.225 41 G HA3 0.002 3.962 3.960 0.000 0.000 0.225 41 G C 0.491 175.411 174.900 0.032 0.000 1.345 41 G CA 0.816 45.940 45.100 0.039 0.000 0.871 41 G HN 1.050 nan 8.290 nan 0.000 0.540 42 Q N -0.852 118.956 119.800 0.013 0.000 2.096 42 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 42 Q C 2.789 178.785 176.000 -0.007 0.000 0.982 42 Q CA 1.684 57.487 55.803 -0.000 0.000 0.850 42 Q CB -0.159 28.540 28.738 -0.064 0.000 0.901 42 Q HN 0.441 nan 8.270 nan 0.000 0.422 43 L N 0.807 122.021 121.223 -0.016 0.000 2.357 43 L HA -0.183 4.157 4.340 0.000 0.000 0.220 43 L C 2.379 179.231 176.870 -0.029 0.000 1.123 43 L CA 2.073 56.894 54.840 -0.031 0.000 0.782 43 L CB -0.955 41.072 42.059 -0.053 0.000 0.910 43 L HN 0.426 nan 8.230 nan 0.000 0.442 44 T N -6.041 108.508 114.554 -0.008 0.000 3.088 44 T HA -0.065 4.285 4.350 0.000 0.000 0.259 44 T C 1.474 176.169 174.700 -0.010 0.000 1.122 44 T CA 0.896 62.991 62.100 -0.007 0.000 1.095 44 T CB -0.554 68.324 68.868 0.016 0.000 0.930 44 T HN 0.434 nan 8.240 nan 0.000 0.508 45 T N -1.494 113.058 114.554 -0.003 0.000 3.163 45 T HA 0.296 4.646 4.350 0.000 0.000 0.252 45 T C 0.607 175.279 174.700 -0.047 0.000 1.056 45 T CA -0.204 61.896 62.100 -0.000 0.000 0.947 45 T CB 0.084 68.979 68.868 0.045 0.000 1.016 45 T HN 0.320 nan 8.240 nan 0.000 0.554 46 T N 0.672 115.183 114.554 -0.071 0.000 2.807 46 T HA 0.639 4.989 4.350 0.000 0.000 0.277 46 T C 0.777 175.388 174.700 -0.147 0.000 1.006 46 T CA 0.162 62.190 62.100 -0.121 0.000 1.006 46 T CB 1.774 70.594 68.868 -0.080 0.000 1.274 46 T HN 0.420 nan 8.240 nan 0.000 0.569 47 T N -1.256 113.197 114.554 -0.169 0.000 1.944 47 T HA 0.455 4.805 4.350 0.000 0.000 0.177 47 T C 0.422 175.082 174.700 -0.067 0.000 0.694 47 T CA -0.460 61.561 62.100 -0.131 0.000 1.337 47 T CB -0.719 68.050 68.868 -0.165 0.000 3.196 47 T HN 0.595 nan 8.240 nan 0.000 0.405 48 E N 1.003 121.181 120.200 -0.037 0.000 2.415 48 E HA 0.375 4.726 4.350 0.000 0.000 0.263 48 E C -1.268 175.330 176.600 -0.003 0.000 0.995 48 E CA -0.324 56.071 56.400 -0.009 0.000 0.915 48 E CB 0.526 30.233 29.700 0.012 0.000 0.951 48 E HN 0.332 nan 8.360 nan 0.000 0.449 49 V N 5.020 124.941 119.914 0.011 0.000 2.417 49 V HA 0.142 4.262 4.120 0.000 0.000 0.291 49 V C 0.310 176.444 176.094 0.066 0.000 1.024 49 V CA -0.314 62.008 62.300 0.037 0.000 0.861 49 V CB 1.525 33.371 31.823 0.039 0.000 0.985 49 V HN 0.818 nan 8.190 nan 0.000 0.436 50 E N 2.559 122.801 120.200 0.069 0.000 2.511 50 E HA 0.060 4.410 4.350 0.000 0.000 0.209 50 E C 0.298 176.946 176.600 0.080 0.000 0.986 50 E CA 0.121 56.561 56.400 0.067 0.000 0.974 50 E CB 0.380 30.105 29.700 0.042 0.000 1.030 50 E HN 0.819 nan 8.360 nan 0.000 0.490 51 N N 0.256 119.020 118.700 0.107 0.000 2.401 51 N HA -0.045 4.695 4.740 0.000 0.000 0.264 51 N C -0.818 174.776 175.510 0.140 0.000 1.238 51 N CA -0.427 52.678 53.050 0.093 0.000 0.889 51 N CB -0.273 38.254 38.487 0.067 0.000 1.196 51 N HN 0.137 nan 8.380 nan 0.000 0.511 52 W N 3.862 125.166 121.300 0.006 0.000 2.295 52 W HA 0.384 5.045 4.660 0.000 0.000 0.333 52 W C -2.459 174.066 176.519 0.010 0.000 0.990 52 W CA -2.016 55.335 57.345 0.010 0.000 1.453 52 W CB 0.999 30.467 29.460 0.015 0.000 1.263 52 W HN -0.014 nan 8.180 nan 0.000 0.380 53 P HA -0.068 nan 4.420 nan 0.000 0.253 53 P C 0.785 177.932 177.300 -0.254 0.000 1.159 53 P CA 2.080 65.004 63.100 -0.292 0.000 0.779 53 P CB 0.223 31.717 31.700 -0.343 0.000 0.745 54 G N 2.902 111.654 108.800 -0.081 0.000 2.278 54 G HA2 -0.151 3.809 3.960 0.000 0.000 0.210 54 G HA3 -0.151 3.809 3.960 0.000 0.000 0.210 54 G C -0.112 174.833 174.900 0.075 0.000 1.000 54 G CA -0.333 44.761 45.100 -0.010 0.000 0.635 54 G HN 0.542 nan 8.290 nan 0.000 0.495 55 D N 1.680 122.163 120.400 0.139 0.000 2.483 55 D HA 0.331 4.971 4.640 0.000 0.000 0.281 55 D C -1.322 175.047 176.300 0.114 0.000 1.174 55 D CA -0.907 53.192 54.000 0.166 0.000 0.938 55 D CB 1.626 42.594 40.800 0.280 0.000 1.002 55 D HN 0.252 nan 8.370 nan 0.000 0.501 56 P HA -0.037 nan 4.420 nan 0.000 0.229 56 P C -0.079 177.247 177.300 0.043 0.000 1.160 56 P CA 0.465 63.593 63.100 0.048 0.000 0.777 56 P CB 0.929 32.647 31.700 0.029 0.000 0.814 57 N N -0.034 118.693 118.700 0.044 0.000 2.357 57 N HA 0.085 4.825 4.740 0.000 0.000 0.284 57 N C -0.353 175.176 175.510 0.032 0.000 1.236 57 N CA -0.499 52.571 53.050 0.033 0.000 0.774 57 N CB 0.995 39.497 38.487 0.024 0.000 1.534 57 N HN -0.285 nan 8.380 nan 0.000 0.478 58 D N -0.172 120.242 120.400 0.023 0.000 2.913 58 D HA -0.205 4.436 4.640 0.000 0.000 0.228 58 D C -0.049 176.259 176.300 0.013 0.000 1.180 58 D CA 0.806 54.816 54.000 0.016 0.000 0.761 58 D CB -1.062 39.745 40.800 0.011 0.000 1.085 58 D HN 0.384 nan 8.370 nan 0.000 0.420 59 L N 0.474 121.710 121.223 0.022 0.000 2.375 59 L HA 0.546 4.886 4.340 0.000 0.000 0.271 59 L C 0.521 177.388 176.870 -0.006 0.000 1.107 59 L CA 0.154 55.001 54.840 0.012 0.000 0.806 59 L CB 1.432 43.516 42.059 0.041 0.000 1.146 59 L HN 0.138 nan 8.230 nan 0.000 0.447 60 T N 0.585 115.120 114.554 -0.032 0.000 2.912 60 T HA 0.503 4.853 4.350 0.000 0.000 0.299 60 T C 0.934 175.592 174.700 -0.069 0.000 1.052 60 T CA -0.316 61.758 62.100 -0.042 0.000 0.996 60 T CB 1.369 70.213 68.868 -0.040 0.000 1.070 60 T HN 0.725 nan 8.240 nan 0.000 0.465 61 G N 2.031 110.790 108.800 -0.069 0.000 2.513 61 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 61 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 61 G C -0.991 173.860 174.900 -0.082 0.000 1.160 61 G CA 1.133 46.184 45.100 -0.082 0.000 0.767 61 G HN 0.652 nan 8.290 nan 0.000 0.571 62 P HA -0.056 nan 4.420 nan 0.000 0.215 62 P C 2.132 179.391 177.300 -0.068 0.000 1.157 62 P CA 0.749 63.815 63.100 -0.057 0.000 0.868 62 P CB -0.139 31.530 31.700 -0.050 0.000 0.788 63 L N -1.269 119.911 121.223 -0.071 0.000 2.046 63 L HA -0.154 4.186 4.340 0.000 0.000 0.208 63 L C 2.497 179.306 176.870 -0.101 0.000 1.077 63 L CA 1.101 55.897 54.840 -0.074 0.000 0.747 63 L CB -0.872 41.152 42.059 -0.059 0.000 0.896 63 L HN 0.037 nan 8.230 nan 0.000 0.432 64 L N -0.525 120.613 121.223 -0.142 0.000 2.017 64 L HA -0.230 4.110 4.340 0.000 0.000 0.208 64 L C 2.573 179.323 176.870 -0.201 0.000 1.073 64 L CA 1.732 56.433 54.840 -0.231 0.000 0.745 64 L CB -0.212 41.620 42.059 -0.379 0.000 0.894 64 L HN 0.347 nan 8.230 nan 0.000 0.432 65 M N -0.647 118.866 119.600 -0.144 0.000 2.319 65 M HA -0.135 4.346 4.480 0.000 0.000 0.265 65 M C 1.994 178.236 176.300 -0.096 0.000 1.068 65 M CA 0.991 56.238 55.300 -0.088 0.000 1.118 65 M CB -1.344 31.257 32.600 0.001 0.000 1.395 65 M HN 0.304 nan 8.290 nan 0.000 0.435 66 E N 1.063 121.211 120.200 -0.088 0.000 2.072 66 E HA -0.184 4.166 4.350 0.000 0.000 0.191 66 E C 2.048 178.609 176.600 -0.066 0.000 0.985 66 E CA 1.252 57.605 56.400 -0.079 0.000 0.801 66 E CB 0.017 29.674 29.700 -0.072 0.000 0.750 66 E HN 0.446 nan 8.360 nan 0.000 0.452 67 R N -0.427 120.023 120.500 -0.084 0.000 2.066 67 R HA 0.015 4.355 4.340 0.000 0.000 0.232 67 R C 2.721 178.978 176.300 -0.073 0.000 1.131 67 R CA 1.729 57.788 56.100 -0.069 0.000 0.955 67 R CB -0.180 30.081 30.300 -0.066 0.000 0.851 67 R HN 0.246 nan 8.270 nan 0.000 0.432 68 M N -0.979 118.537 119.600 -0.141 0.000 2.086 68 M HA -0.216 4.265 4.480 0.000 0.000 0.261 68 M C 2.244 178.253 176.300 -0.486 0.000 1.067 68 M CA 1.814 56.987 55.300 -0.213 0.000 1.116 68 M CB -0.537 31.927 32.600 -0.226 0.000 1.348 68 M HN 0.289 nan 8.290 nan 0.000 0.407 69 H N 0.384 118.989 119.070 -0.775 0.000 2.267 69 H HA -0.225 4.331 4.556 0.000 0.000 0.297 69 H C 1.981 177.123 175.328 -0.310 0.000 1.080 69 H CA 2.555 58.134 56.048 -0.782 0.000 1.278 69 H CB -0.196 29.322 29.762 -0.408 0.000 1.365 69 H HN 0.426 nan 8.280 nan 0.000 0.489 70 E N -0.753 119.396 120.200 -0.085 0.000 2.086 70 E HA -0.364 3.986 4.350 0.000 0.000 0.200 70 E C 2.221 178.747 176.600 -0.123 0.000 1.012 70 E CA 1.678 58.032 56.400 -0.078 0.000 0.812 70 E CB -0.423 29.256 29.700 -0.035 0.000 0.743 70 E HN 0.804 nan 8.360 nan 0.000 0.453 71 H N -1.152 117.791 119.070 -0.213 0.000 2.387 71 H HA -0.070 4.487 4.556 0.000 0.000 0.299 71 H C 1.913 177.150 175.328 -0.152 0.000 1.090 71 H CA 0.921 56.861 56.048 -0.181 0.000 1.332 71 H CB 0.093 29.804 29.762 -0.085 0.000 1.386 71 H HN 0.313 nan 8.280 nan 0.000 0.516 72 A N -0.081 122.687 122.820 -0.087 0.000 1.968 72 A HA -0.132 4.188 4.320 0.000 0.000 0.217 72 A C 2.469 180.028 177.584 -0.041 0.000 1.169 72 A CA 1.620 53.640 52.037 -0.028 0.000 0.638 72 A CB -0.736 18.297 19.000 0.055 0.000 0.812 72 A HN 0.637 nan 8.150 nan 0.000 0.446 73 T N -2.683 111.770 114.554 -0.170 0.000 3.067 73 T HA 0.010 4.360 4.350 0.000 0.000 0.261 73 T C 1.761 176.378 174.700 -0.138 0.000 1.110 73 T CA 1.227 63.241 62.100 -0.144 0.000 1.113 73 T CB -0.168 68.574 68.868 -0.210 0.000 0.917 73 T HN 0.455 nan 8.240 nan 0.000 0.499 74 K N 0.336 120.596 120.400 -0.234 0.000 2.063 74 K HA -0.062 4.258 4.320 0.000 0.000 0.208 74 K C 0.284 176.640 176.600 -0.407 0.000 1.048 74 K CA 1.174 57.224 56.287 -0.395 0.000 0.928 74 K CB -0.255 31.850 32.500 -0.659 0.000 0.713 74 K HN 0.444 nan 8.250 nan 0.000 0.442 75 F N 1.829 121.791 119.950 0.019 0.000 2.898 75 F HA 0.184 4.711 4.527 0.000 0.000 0.290 75 F C -0.257 175.545 175.800 0.003 0.000 1.195 75 F CA -0.214 57.792 58.000 0.009 0.000 1.387 75 F CB -0.229 38.774 39.000 0.005 0.000 0.976 75 F HN 0.087 nan 8.300 nan 0.000 0.510 76 E N -0.864 119.388 120.200 0.086 0.000 2.440 76 E HA -0.213 4.137 4.350 0.000 0.000 0.246 76 E C 0.181 176.820 176.600 0.065 0.000 1.165 76 E CA 0.687 57.123 56.400 0.060 0.000 0.726 76 E CB -1.655 28.083 29.700 0.064 0.000 1.271 76 E HN 0.283 nan 8.360 nan 0.000 0.397 77 T N 0.765 115.360 114.554 0.068 0.000 2.926 77 T HA 0.056 4.407 4.350 0.000 0.000 0.307 77 T C 0.453 175.184 174.700 0.052 0.000 1.059 77 T CA 0.003 62.144 62.100 0.067 0.000 1.122 77 T CB 0.845 69.761 68.868 0.080 0.000 0.972 77 T HN 0.253 nan 8.240 nan 0.000 0.545 78 E N 2.377 122.611 120.200 0.058 0.000 2.014 78 E HA 0.308 4.658 4.350 0.000 0.000 0.275 78 E C -0.988 175.656 176.600 0.073 0.000 0.997 78 E CA -0.586 55.853 56.400 0.064 0.000 0.804 78 E CB 0.097 29.837 29.700 0.066 0.000 1.090 78 E HN 0.363 nan 8.360 nan 0.000 0.401 79 I N 6.152 126.778 120.570 0.093 0.000 2.312 79 I HA 0.234 4.404 4.170 0.000 0.000 0.291 79 I C -0.234 175.970 176.117 0.145 0.000 1.031 79 I CA -0.035 61.341 61.300 0.128 0.000 1.293 79 I CB 0.940 39.060 38.000 0.199 0.000 1.403 79 I HN 0.524 nan 8.210 nan 0.000 0.484 80 I N 6.285 126.926 120.570 0.118 0.000 2.378 80 I HA 0.243 4.413 4.170 0.000 0.000 0.291 80 I C -0.477 175.740 176.117 0.167 0.000 0.992 80 I CA -0.769 60.618 61.300 0.145 0.000 1.154 80 I CB 1.206 39.276 38.000 0.117 0.000 1.315 80 I HN 0.357 nan 8.210 nan 0.000 0.448 81 F N 6.790 126.785 119.950 0.074 0.000 2.462 81 F HA 0.349 4.877 4.527 0.000 0.000 0.360 81 F C -0.136 175.708 175.800 0.074 0.000 1.134 81 F CA 0.509 58.549 58.000 0.067 0.000 1.148 81 F CB -0.060 38.980 39.000 0.066 0.000 1.147 81 F HN 0.443 nan 8.300 nan 0.000 0.550 82 D N 3.412 123.609 120.400 -0.339 0.000 2.694 82 D HA 0.183 4.823 4.640 0.000 0.000 0.260 82 D C -1.981 174.191 176.300 -0.215 0.000 1.250 82 D CA -0.615 53.246 54.000 -0.231 0.000 0.763 82 D CB 1.384 42.175 40.800 -0.015 0.000 1.311 82 D HN 0.573 nan 8.370 nan 0.000 0.420 83 H N 0.681 119.622 119.070 -0.215 0.000 2.572 83 H HA 0.617 5.173 4.556 0.000 0.000 0.359 83 H C -0.735 174.532 175.328 -0.101 0.000 1.134 83 H CA -0.603 55.343 56.048 -0.171 0.000 1.187 83 H CB 0.898 30.566 29.762 -0.157 0.000 1.597 83 H HN 0.133 nan 8.280 nan 0.000 0.524 84 I N 3.974 124.217 120.570 -0.546 0.000 2.354 84 I HA 0.129 4.299 4.170 0.000 0.000 0.292 84 I C 0.084 175.992 176.117 -0.349 0.000 0.989 84 I CA -0.651 60.457 61.300 -0.320 0.000 1.188 84 I CB 1.050 38.881 38.000 -0.280 0.000 1.342 84 I HN 0.784 nan 8.210 nan 0.000 0.457 85 N N 4.255 122.874 118.700 -0.136 0.000 2.197 85 N HA 0.182 4.922 4.740 0.000 0.000 0.228 85 N C -0.127 175.322 175.510 -0.101 0.000 1.212 85 N CA -0.358 52.637 53.050 -0.093 0.000 0.883 85 N CB 0.900 39.399 38.487 0.021 0.000 1.107 85 N HN 0.372 nan 8.380 nan 0.000 0.519 86 K N 0.713 121.046 120.400 -0.112 0.000 2.600 86 K HA 0.328 4.649 4.320 0.000 0.000 0.262 86 K C -2.084 174.483 176.600 -0.055 0.000 0.935 86 K CA -0.497 55.740 56.287 -0.083 0.000 0.866 86 K CB 2.153 34.633 32.500 -0.034 0.000 1.354 86 K HN -0.001 nan 8.250 nan 0.000 0.419 87 V N -0.608 119.282 119.914 -0.041 0.000 3.012 87 V HA 0.606 4.726 4.120 0.000 0.000 0.307 87 V C -1.415 174.719 176.094 0.066 0.000 1.166 87 V CA -0.846 61.472 62.300 0.030 0.000 0.974 87 V CB 2.052 33.907 31.823 0.053 0.000 1.040 87 V HN 0.774 nan 8.190 nan 0.000 0.428 88 D N 3.146 123.611 120.400 0.109 0.000 2.461 88 D HA 0.545 5.185 4.640 0.000 0.000 0.240 88 D C 0.093 176.519 176.300 0.211 0.000 1.094 88 D CA -0.384 53.690 54.000 0.123 0.000 0.868 88 D CB 1.665 42.525 40.800 0.100 0.000 1.062 88 D HN 0.450 nan 8.370 nan 0.000 0.530 89 L N 2.882 124.224 121.223 0.199 0.000 2.607 89 L HA 0.165 4.505 4.340 0.000 0.000 0.228 89 L C 1.727 178.785 176.870 0.313 0.000 1.123 89 L CA 0.422 55.449 54.840 0.312 0.000 0.890 89 L CB -0.071 42.028 42.059 0.066 0.000 1.103 89 L HN 0.493 nan 8.230 nan 0.000 0.468 90 Q N -0.530 119.378 119.800 0.180 0.000 2.389 90 Q HA 0.167 4.507 4.340 0.000 0.000 0.204 90 Q C 0.018 176.063 176.000 0.075 0.000 0.944 90 Q CA 0.438 56.308 55.803 0.113 0.000 0.908 90 Q CB 0.190 28.971 28.738 0.072 0.000 1.002 90 Q HN 0.429 nan 8.270 nan 0.000 0.493 91 N N 0.696 119.434 118.700 0.063 0.000 2.225 91 N HA 0.369 5.109 4.740 0.000 0.000 0.298 91 N C -0.951 174.469 175.510 -0.150 0.000 1.076 91 N CA -0.533 52.503 53.050 -0.024 0.000 0.792 91 N CB 1.777 40.260 38.487 -0.006 0.000 1.498 91 N HN -0.136 nan 8.380 nan 0.000 0.474 92 R N 1.131 121.498 120.500 -0.222 0.000 2.460 92 R HA 0.486 4.826 4.340 0.000 0.000 0.303 92 R C -1.715 174.474 176.300 -0.186 0.000 0.968 92 R CA -1.097 54.787 56.100 -0.360 0.000 0.889 92 R CB 0.580 30.668 30.300 -0.353 0.000 1.123 92 R HN 0.431 nan 8.270 nan 0.000 0.455 93 P HA 0.096 nan 4.420 nan 0.000 0.273 93 P C -0.787 176.413 177.300 -0.167 0.000 1.250 93 P CA -0.197 62.801 63.100 -0.169 0.000 0.793 93 P CB 0.480 32.202 31.700 0.037 0.000 1.011 94 F N 0.110 120.124 119.950 0.106 0.000 2.418 94 F HA 0.266 4.793 4.527 0.000 0.000 0.341 94 F C 1.559 177.418 175.800 0.098 0.000 1.120 94 F CA 0.073 58.123 58.000 0.084 0.000 1.232 94 F CB 0.313 39.354 39.000 0.068 0.000 1.175 94 F HN -0.024 nan 8.300 nan 0.000 0.569 95 R N 3.308 123.978 120.500 0.284 0.000 2.343 95 R HA 0.598 4.939 4.340 0.000 0.000 0.320 95 R C -1.550 174.854 176.300 0.173 0.000 0.956 95 R CA -0.850 55.363 56.100 0.188 0.000 0.836 95 R CB 1.317 31.691 30.300 0.123 0.000 1.151 95 R HN 0.533 nan 8.270 nan 0.000 0.450 96 L N 2.926 124.261 121.223 0.188 0.000 2.409 96 L HA 0.434 4.774 4.340 0.000 0.000 0.272 96 L C -0.524 176.471 176.870 0.209 0.000 0.980 96 L CA -0.578 54.362 54.840 0.167 0.000 0.826 96 L CB 1.956 44.113 42.059 0.164 0.000 1.268 96 L HN 0.420 nan 8.230 nan 0.000 0.407 97 N N 0.935 119.709 118.700 0.124 0.000 2.362 97 N HA 0.811 5.551 4.740 0.000 0.000 0.298 97 N C -0.111 175.471 175.510 0.121 0.000 1.048 97 N CA -0.439 52.679 53.050 0.114 0.000 0.858 97 N CB 2.181 40.697 38.487 0.048 0.000 1.218 97 N HN 0.749 nan 8.380 nan 0.000 0.488 98 G N -0.492 108.414 108.800 0.177 0.000 3.140 98 G HA2 0.196 4.156 3.960 0.000 0.000 0.271 98 G HA3 0.196 4.156 3.960 0.000 0.000 0.271 98 G C -0.439 174.528 174.900 0.111 0.000 1.370 98 G CA -0.518 44.679 45.100 0.162 0.000 1.014 98 G HN 0.468 nan 8.290 nan 0.000 0.541 99 D N 0.188 120.649 120.400 0.101 0.000 2.336 99 D HA 0.047 4.687 4.640 0.000 0.000 0.229 99 D C 0.450 176.797 176.300 0.078 0.000 1.061 99 D CA 0.340 54.384 54.000 0.073 0.000 0.875 99 D CB 0.435 41.271 40.800 0.061 0.000 0.904 99 D HN 0.277 nan 8.370 nan 0.000 0.525 100 N N -0.154 118.606 118.700 0.099 0.000 2.116 100 N HA 0.239 4.980 4.740 0.000 0.000 0.230 100 N C 0.603 176.107 175.510 -0.009 0.000 1.326 100 N CA 0.088 53.184 53.050 0.078 0.000 0.867 100 N CB 2.620 41.190 38.487 0.138 0.000 1.174 100 N HN 0.151 nan 8.380 nan 0.000 0.506 101 G N 0.508 109.265 108.800 -0.072 0.000 2.369 101 G HA2 -0.018 3.942 3.960 0.000 0.000 0.293 101 G HA3 -0.018 3.942 3.960 0.000 0.000 0.293 101 G C -1.965 172.712 174.900 -0.373 0.000 1.301 101 G CA -0.786 44.166 45.100 -0.247 0.000 0.913 101 G HN 0.024 nan 8.290 nan 0.000 0.540 102 E N -0.768 119.203 120.200 -0.382 0.000 2.242 102 E HA 0.665 5.015 4.350 0.000 0.000 0.275 102 E C -1.280 175.050 176.600 -0.450 0.000 1.002 102 E CA -0.682 55.567 56.400 -0.252 0.000 0.841 102 E CB 1.111 30.751 29.700 -0.100 0.000 1.109 102 E HN 0.402 nan 8.360 nan 0.000 0.394 103 Y N 0.668 121.004 120.300 0.061 0.000 2.425 103 Y HA 0.330 4.880 4.550 0.000 0.000 0.344 103 Y C -0.131 175.839 175.900 0.117 0.000 0.969 103 Y CA -0.709 57.438 58.100 0.078 0.000 1.052 103 Y CB 2.361 40.855 38.460 0.057 0.000 1.215 103 Y HN 0.421 nan 8.280 nan 0.000 0.451 104 T N -0.521 114.213 114.554 0.300 0.000 2.893 104 T HA 0.782 5.132 4.350 0.000 0.000 0.293 104 T C -0.720 174.173 174.700 0.322 0.000 1.027 104 T CA -0.823 61.473 62.100 0.327 0.000 0.988 104 T CB 0.799 69.874 68.868 0.343 0.000 1.043 104 T HN 0.923 nan 8.240 nan 0.000 0.461 105 C N 0.807 120.296 119.300 0.315 0.000 3.086 105 C HA 0.682 5.142 4.460 0.000 0.000 0.311 105 C C 0.504 175.687 174.990 0.321 0.000 1.260 105 C CA -0.810 58.326 59.018 0.196 0.000 1.426 105 C CB 1.309 29.160 27.740 0.185 0.000 1.826 105 C HN 0.862 nan 8.230 nan 0.000 0.474 106 D N 0.915 121.473 120.400 0.264 0.000 2.289 106 D HA 0.282 4.922 4.640 0.000 0.000 0.207 106 D C 0.778 177.346 176.300 0.447 0.000 0.966 106 D CA 1.405 55.580 54.000 0.291 0.000 0.868 106 D CB 0.609 41.565 40.800 0.259 0.000 0.943 106 D HN 0.982 nan 8.370 nan 0.000 0.514 107 A N 0.369 123.443 122.820 0.424 0.000 2.515 107 A HA 0.609 4.929 4.320 0.000 0.000 0.298 107 A C -1.752 175.966 177.584 0.223 0.000 1.059 107 A CA -0.603 51.659 52.037 0.375 0.000 0.698 107 A CB 1.817 21.067 19.000 0.416 0.000 1.289 107 A HN 0.065 nan 8.150 nan 0.000 0.404 108 L N 2.153 123.390 121.223 0.022 0.000 2.409 108 L HA 0.714 5.054 4.340 0.000 0.000 0.272 108 L C -1.431 175.412 176.870 -0.044 0.000 0.980 108 L CA -0.214 54.578 54.840 -0.080 0.000 0.826 108 L CB 1.389 43.254 42.059 -0.324 0.000 1.268 108 L HN 0.609 nan 8.230 nan 0.000 0.407 109 I N 6.409 126.984 120.570 0.009 0.000 2.328 109 I HA 0.355 4.525 4.170 0.000 0.000 0.287 109 I C -0.410 175.668 176.117 -0.065 0.000 1.012 109 I CA -0.406 60.908 61.300 0.022 0.000 1.195 109 I CB 1.252 39.274 38.000 0.037 0.000 1.350 109 I HN 0.506 nan 8.210 nan 0.000 0.464 110 I N 6.304 126.794 120.570 -0.134 0.000 2.312 110 I HA 0.307 4.477 4.170 0.000 0.000 0.291 110 I C 0.643 176.704 176.117 -0.093 0.000 1.031 110 I CA 0.078 61.273 61.300 -0.176 0.000 1.293 110 I CB 1.176 38.901 38.000 -0.458 0.000 1.403 110 I HN 0.668 nan 8.210 nan 0.000 0.484 111 A N 3.745 126.538 122.820 -0.046 0.000 3.176 111 A HA 0.228 4.548 4.320 0.000 0.000 0.265 111 A C 0.996 178.576 177.584 -0.007 0.000 0.936 111 A CA -0.361 51.661 52.037 -0.026 0.000 1.033 111 A CB -0.373 18.603 19.000 -0.040 0.000 1.158 111 A HN 0.740 nan 8.150 nan 0.000 0.485 112 T N -2.904 111.670 114.554 0.034 0.000 3.160 112 T HA 0.382 4.733 4.350 0.000 0.000 0.257 112 T C 1.464 176.193 174.700 0.048 0.000 1.147 112 T CA 1.031 63.163 62.100 0.053 0.000 1.064 112 T CB -0.425 68.521 68.868 0.131 0.000 0.949 112 T HN 1.904 nan 8.240 nan 0.000 0.526 113 G N 1.750 110.576 108.800 0.043 0.000 2.594 113 G HA2 0.124 4.084 3.960 0.000 0.000 0.297 113 G HA3 0.124 4.084 3.960 0.000 0.000 0.297 113 G C 0.020 174.952 174.900 0.054 0.000 1.273 113 G CA 0.140 45.269 45.100 0.048 0.000 0.974 113 G HN 1.541 nan 8.290 nan 0.000 0.552 114 A N -1.770 121.088 122.820 0.062 0.000 2.566 114 A HA 0.883 5.204 4.320 0.000 0.000 0.292 114 A C -0.158 177.518 177.584 0.153 0.000 1.112 114 A CA 0.773 52.864 52.037 0.089 0.000 0.707 114 A CB 1.554 20.621 19.000 0.111 0.000 1.302 114 A HN 1.794 nan 8.150 nan 0.000 0.409 115 S N 0.047 115.848 115.700 0.170 0.000 2.578 115 S HA 0.711 5.181 4.470 0.000 0.000 0.301 115 S C 0.317 174.997 174.600 0.133 0.000 1.091 115 S CA -0.045 58.264 58.200 0.182 0.000 1.032 115 S CB 1.666 64.943 63.200 0.129 0.000 1.064 115 S HN 1.621 nan 8.310 nan 0.000 0.508 116 A N 1.930 124.767 122.820 0.029 0.000 2.540 116 A HA 0.289 4.609 4.320 0.000 0.000 0.239 116 A C 0.625 178.010 177.584 -0.331 0.000 1.061 116 A CA 0.139 51.963 52.037 -0.356 0.000 0.758 116 A CB -0.065 18.822 19.000 -0.189 0.000 0.991 116 A HN 0.796 nan 8.150 nan 0.000 0.502 117 R N 0.377 120.548 120.500 -0.548 0.000 2.783 117 R HA 0.486 4.826 4.340 0.000 0.000 0.276 117 R C -0.766 175.038 176.300 -0.826 0.000 1.223 117 R CA 0.465 56.007 56.100 -0.929 0.000 1.173 117 R CB 0.219 30.113 30.300 -0.677 0.000 1.157 117 R HN 0.801 nan 8.270 nan 0.000 0.600 118 Y N -2.257 118.028 120.300 -0.025 0.000 2.625 118 Y HA 0.354 4.904 4.550 0.000 0.000 0.338 118 Y C -0.128 175.773 175.900 0.001 0.000 1.123 118 Y CA -1.166 56.928 58.100 -0.011 0.000 1.046 118 Y CB 0.731 39.186 38.460 -0.009 0.000 1.299 118 Y HN 0.313 nan 8.280 nan 0.000 0.464 119 L N 1.165 122.499 121.223 0.185 0.000 2.354 119 L HA 0.337 4.677 4.340 0.000 0.000 0.212 119 L C 1.310 178.272 176.870 0.153 0.000 1.091 119 L CA 0.812 55.731 54.840 0.132 0.000 0.828 119 L CB 0.021 42.126 42.059 0.077 0.000 0.973 119 L HN 1.206 nan 8.230 nan 0.000 0.461 120 G N 0.970 109.864 108.800 0.157 0.000 2.182 120 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 120 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 120 G C -0.416 174.513 174.900 0.048 0.000 1.042 120 G CA -0.276 44.872 45.100 0.080 0.000 0.775 120 G HN 0.066 nan 8.290 nan 0.000 0.501 121 L N 0.592 121.846 121.223 0.053 0.000 2.309 121 L HA 0.538 4.878 4.340 0.000 0.000 0.282 121 L C -0.214 176.678 176.870 0.036 0.000 1.036 121 L CA -2.041 52.823 54.840 0.041 0.000 0.806 121 L CB 1.466 43.552 42.059 0.046 0.000 1.220 121 L HN -0.063 nan 8.230 nan 0.000 0.429 122 P HA -0.141 nan 4.420 nan 0.000 0.218 122 P C 1.218 178.538 177.300 0.033 0.000 1.149 122 P CA 1.285 64.394 63.100 0.015 0.000 0.817 122 P CB 0.266 31.968 31.700 0.004 0.000 0.785 123 S N 0.265 116.007 115.700 0.070 0.000 2.383 123 S HA -0.181 4.290 4.470 0.000 0.000 0.227 123 S C 2.183 176.905 174.600 0.204 0.000 1.026 123 S CA 1.013 59.306 58.200 0.155 0.000 0.981 123 S CB -1.165 62.128 63.200 0.154 0.000 0.818 123 S HN 0.248 nan 8.310 nan 0.000 0.472 124 E N 0.916 121.187 120.200 0.117 0.000 2.106 124 E HA -0.182 4.168 4.350 0.000 0.000 0.192 124 E C 2.086 178.740 176.600 0.090 0.000 0.984 124 E CA 1.035 57.495 56.400 0.100 0.000 0.806 124 E CB -0.076 29.666 29.700 0.069 0.000 0.750 124 E HN 0.462 nan 8.360 nan 0.000 0.458 125 E N -0.043 120.190 120.200 0.056 0.000 2.230 125 E HA -0.003 4.347 4.350 0.000 0.000 0.192 125 E C 1.704 178.296 176.600 -0.014 0.000 0.987 125 E CA 0.762 57.174 56.400 0.021 0.000 0.841 125 E CB 0.168 29.869 29.700 0.001 0.000 0.783 125 E HN 0.327 nan 8.360 nan 0.000 0.481 126 A N -0.620 122.178 122.820 -0.036 0.000 2.119 126 A HA -0.052 4.268 4.320 0.000 0.000 0.217 126 A C 1.380 178.758 177.584 -0.342 0.000 1.153 126 A CA 0.614 52.539 52.037 -0.187 0.000 0.692 126 A CB -0.326 18.534 19.000 -0.234 0.000 0.799 126 A HN 0.156 nan 8.150 nan 0.000 0.458 127 F N 0.013 119.946 119.950 -0.029 0.000 2.682 127 F HA 0.250 4.777 4.527 0.000 0.000 0.308 127 F C 0.657 176.431 175.800 -0.043 0.000 1.093 127 F CA -0.430 57.548 58.000 -0.037 0.000 1.244 127 F CB 0.312 39.287 39.000 -0.041 0.000 1.052 127 F HN -0.062 nan 8.300 nan 0.000 0.573 128 K N 0.206 120.658 120.400 0.086 0.000 2.527 128 K HA 0.191 4.511 4.320 0.000 0.000 0.278 128 K C 1.392 178.008 176.600 0.026 0.000 0.981 128 K CA 1.052 57.366 56.287 0.046 0.000 1.009 128 K CB -0.022 32.492 32.500 0.024 0.000 0.895 128 K HN 0.381 nan 8.250 nan 0.000 0.493 129 G N 2.581 111.390 108.800 0.015 0.000 2.220 129 G HA2 -0.352 3.608 3.960 0.000 0.000 0.269 129 G HA3 -0.352 3.608 3.960 0.000 0.000 0.269 129 G C 0.646 175.522 174.900 -0.041 0.000 0.977 129 G CA 0.654 45.745 45.100 -0.016 0.000 0.634 129 G HN 0.698 nan 8.290 nan 0.000 0.539 130 R N -0.703 119.813 120.500 0.027 0.000 2.572 130 R HA 0.472 4.813 4.340 0.000 0.000 0.370 130 R C 1.591 177.969 176.300 0.131 0.000 1.005 130 R CA 0.678 56.817 56.100 0.065 0.000 1.146 130 R CB 0.935 31.304 30.300 0.116 0.000 1.390 130 R HN 0.842 nan 8.270 nan 0.000 0.553 131 G N -0.015 108.837 108.800 0.086 0.000 3.617 131 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 131 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 131 G C -0.352 174.474 174.900 -0.123 0.000 0.967 131 G CA -0.501 44.607 45.100 0.014 0.000 0.878 131 G HN 0.011 nan 8.290 nan 0.000 0.439 132 V N 2.440 122.320 119.914 -0.057 0.000 2.350 132 V HA 0.712 4.832 4.120 0.000 0.000 0.276 132 V C 0.244 176.256 176.094 -0.136 0.000 1.028 132 V CA 0.133 62.362 62.300 -0.118 0.000 0.860 132 V CB 1.124 32.947 31.823 -0.000 0.000 0.990 132 V HN 0.434 nan 8.190 nan 0.000 0.453 133 S N 3.817 119.334 115.700 -0.305 0.000 2.648 133 S HA 0.813 5.283 4.470 0.000 0.000 0.305 133 S C 0.684 175.268 174.600 -0.026 0.000 1.094 133 S CA 0.208 58.294 58.200 -0.190 0.000 0.983 133 S CB 2.160 65.166 63.200 -0.324 0.000 1.101 133 S HN 0.837 nan 8.310 nan 0.000 0.514 134 A N 1.250 124.139 122.820 0.116 0.000 2.259 134 A HA 0.468 4.789 4.320 0.000 0.000 0.213 134 A C 0.352 178.076 177.584 0.234 0.000 1.209 134 A CA 0.439 52.568 52.037 0.152 0.000 0.910 134 A CB -0.119 18.942 19.000 0.102 0.000 0.946 134 A HN 1.249 nan 8.150 nan 0.000 0.497 135 S N -1.133 114.754 115.700 0.311 0.000 2.672 135 S HA 0.651 5.121 4.470 0.000 0.000 0.291 135 S C 0.500 175.358 174.600 0.430 0.000 1.145 135 S CA 0.051 58.425 58.200 0.289 0.000 1.013 135 S CB 1.609 64.923 63.200 0.189 0.000 1.017 135 S HN 0.799 nan 8.310 nan 0.000 0.487 136 A N 3.011 125.982 122.820 0.252 0.000 2.014 136 A HA 0.082 4.402 4.320 0.000 0.000 0.218 136 A C 2.005 179.736 177.584 0.246 0.000 1.163 136 A CA 1.681 53.789 52.037 0.119 0.000 0.652 136 A CB -1.289 17.587 19.000 -0.207 0.000 0.808 136 A HN 0.801 nan 8.150 nan 0.000 0.449 137 T N -1.049 113.548 114.554 0.071 0.000 2.803 137 T HA -0.175 4.175 4.350 0.000 0.000 0.269 137 T C 1.800 176.569 174.700 0.115 0.000 1.052 137 T CA 1.748 63.851 62.100 0.004 0.000 1.136 137 T CB -0.451 68.373 68.868 -0.074 0.000 0.864 137 T HN 0.611 nan 8.240 nan 0.000 0.467 138 C N 0.836 120.249 119.300 0.189 0.000 2.568 138 C HA 0.091 4.551 4.460 0.000 0.000 0.284 138 C C 2.366 177.555 174.990 0.332 0.000 1.338 138 C CA 0.053 59.191 59.018 0.200 0.000 1.724 138 C CB -0.423 27.443 27.740 0.210 0.000 2.131 138 C HN 0.546 nan 8.230 nan 0.000 0.513 139 D N 0.755 121.471 120.400 0.527 0.000 2.333 139 D HA 0.064 4.704 4.640 0.000 0.000 0.208 139 D C 2.149 178.939 176.300 0.817 0.000 0.984 139 D CA 1.014 55.493 54.000 0.799 0.000 0.873 139 D CB -0.791 40.471 40.800 0.770 0.000 0.935 139 D HN 0.517 nan 8.370 nan 0.000 0.521 140 G N 1.734 110.946 108.800 0.686 0.000 2.597 140 G HA2 -0.353 3.607 3.960 0.000 0.000 0.222 140 G HA3 -0.353 3.607 3.960 0.000 0.000 0.222 140 G C 1.427 176.592 174.900 0.442 0.000 1.135 140 G CA 1.084 46.524 45.100 0.567 0.000 0.759 140 G HN 0.498 nan 8.290 nan 0.000 0.595 141 F N -0.671 119.310 119.950 0.052 0.000 2.546 141 F HA 0.286 4.813 4.527 0.000 0.000 0.298 141 F C 1.615 177.299 175.800 -0.194 0.000 1.120 141 F CA 0.063 57.998 58.000 -0.108 0.000 1.456 141 F CB -0.167 38.706 39.000 -0.211 0.000 1.088 141 F HN 0.023 nan 8.300 nan 0.000 0.572 142 F N -0.413 119.223 119.950 -0.524 0.000 2.802 142 F HA 0.056 4.583 4.527 0.000 0.000 0.300 142 F C 0.355 175.572 175.800 -0.971 0.000 1.168 142 F CA 0.382 57.822 58.000 -0.934 0.000 1.433 142 F CB -0.593 37.908 39.000 -0.831 0.000 1.115 142 F HN 0.061 nan 8.300 nan 0.000 0.582 143 Y N -1.244 119.114 120.300 0.096 0.000 2.675 143 Y HA 0.267 4.817 4.550 0.000 0.000 0.248 143 Y C 1.000 176.923 175.900 0.038 0.000 1.161 143 Y CA -1.171 56.989 58.100 0.100 0.000 1.203 143 Y CB -0.260 38.323 38.460 0.204 0.000 1.262 143 Y HN -0.267 nan 8.280 nan 0.000 0.544 144 R N 2.371 122.901 120.500 0.050 0.000 2.523 144 R HA -0.111 4.229 4.340 0.000 0.000 0.281 144 R C 0.099 176.418 176.300 0.033 0.000 0.969 144 R CA 0.864 56.979 56.100 0.025 0.000 1.093 144 R CB 0.003 30.287 30.300 -0.026 0.000 0.917 144 R HN 0.420 nan 8.270 nan 0.000 0.408 145 N N 2.081 120.801 118.700 0.034 0.000 2.725 145 N HA -0.210 4.530 4.740 0.000 0.000 0.249 145 N C -1.227 174.316 175.510 0.055 0.000 1.103 145 N CA 1.288 54.357 53.050 0.032 0.000 0.707 145 N CB -0.823 37.673 38.487 0.015 0.000 1.043 145 N HN 0.680 nan 8.380 nan 0.000 0.553 146 Q N -0.408 119.448 119.800 0.093 0.000 2.484 146 Q HA 0.420 4.760 4.340 0.000 0.000 0.285 146 Q C -0.368 175.707 176.000 0.125 0.000 1.097 146 Q CA -0.871 55.003 55.803 0.117 0.000 0.802 146 Q CB 2.022 30.866 28.738 0.175 0.000 1.444 146 Q HN 0.032 nan 8.270 nan 0.000 0.429 147 K N 0.708 121.180 120.400 0.121 0.000 2.298 147 K HA 0.451 4.771 4.320 0.000 0.000 0.280 147 K C -0.926 175.751 176.600 0.129 0.000 1.032 147 K CA -0.167 56.207 56.287 0.146 0.000 0.958 147 K CB 1.083 33.672 32.500 0.150 0.000 0.978 147 K HN 0.171 nan 8.250 nan 0.000 0.472 148 V N 1.286 121.291 119.914 0.151 0.000 3.007 148 V HA 0.718 4.838 4.120 0.000 0.000 0.311 148 V C -1.445 174.750 176.094 0.168 0.000 1.120 148 V CA -0.679 61.677 62.300 0.093 0.000 0.980 148 V CB 2.174 34.050 31.823 0.088 0.000 1.033 148 V HN 0.909 nan 8.190 nan 0.000 0.429 149 A N 3.511 126.413 122.820 0.137 0.000 2.386 149 A HA 0.921 5.241 4.320 0.000 0.000 0.311 149 A C -1.435 176.268 177.584 0.198 0.000 1.068 149 A CA -0.507 51.629 52.037 0.166 0.000 0.743 149 A CB 1.971 21.017 19.000 0.078 0.000 1.258 149 A HN 0.771 nan 8.150 nan 0.000 0.429 150 V N 2.337 122.357 119.914 0.177 0.000 2.769 150 V HA 0.624 4.744 4.120 0.000 0.000 0.312 150 V C -0.518 175.664 176.094 0.147 0.000 1.061 150 V CA -0.480 61.922 62.300 0.169 0.000 0.931 150 V CB 1.894 33.777 31.823 0.100 0.000 1.010 150 V HN 0.832 nan 8.190 nan 0.000 0.433 151 I N 2.776 123.427 120.570 0.135 0.000 2.497 151 I HA 0.826 4.997 4.170 0.000 0.000 0.284 151 I C -0.155 176.038 176.117 0.127 0.000 1.060 151 I CA 0.322 61.703 61.300 0.136 0.000 1.071 151 I CB 1.234 39.297 38.000 0.104 0.000 1.216 151 I HN 0.873 nan 8.210 nan 0.000 0.442 152 G N 3.494 112.387 108.800 0.155 0.000 2.321 152 G HA2 0.386 4.346 3.960 0.000 0.000 0.298 152 G HA3 0.386 4.346 3.960 0.000 0.000 0.298 152 G C -0.388 174.492 174.900 -0.034 0.000 1.385 152 G CA -0.074 45.088 45.100 0.105 0.000 0.856 152 G HN 0.762 nan 8.290 nan 0.000 0.584 153 G N -1.184 107.491 108.800 -0.208 0.000 3.815 153 G HA2 0.623 4.583 3.960 0.000 0.000 0.265 153 G HA3 0.623 4.583 3.960 0.000 0.000 0.265 153 G C 0.583 175.451 174.900 -0.054 0.000 1.026 153 G CA 1.207 46.050 45.100 -0.428 0.000 0.868 153 G HN 1.268 nan 8.290 nan 0.000 0.476 154 G N -0.144 108.645 108.800 -0.019 0.000 2.557 154 G HA2 0.329 4.289 3.960 0.000 0.000 0.302 154 G HA3 0.329 4.289 3.960 0.000 0.000 0.302 154 G C 0.713 175.610 174.900 -0.005 0.000 1.311 154 G CA -0.407 44.705 45.100 0.020 0.000 1.030 154 G HN -0.049 nan 8.290 nan 0.000 0.509 155 N N -0.495 118.211 118.700 0.010 0.000 2.091 155 N HA -0.148 4.592 4.740 0.000 0.000 0.193 155 N C 2.372 177.877 175.510 -0.008 0.000 1.021 155 N CA 1.904 54.951 53.050 -0.005 0.000 0.862 155 N CB -0.389 38.105 38.487 0.011 0.000 1.018 155 N HN 0.477 nan 8.380 nan 0.000 0.429 156 T N 1.293 115.862 114.554 0.024 0.000 2.643 156 T HA -0.104 4.246 4.350 0.000 0.000 0.264 156 T C 1.995 176.697 174.700 0.004 0.000 1.045 156 T CA 1.686 63.807 62.100 0.035 0.000 1.155 156 T CB -0.603 68.328 68.868 0.105 0.000 0.863 156 T HN 0.365 nan 8.240 nan 0.000 0.420 157 A N 1.238 124.058 122.820 0.000 0.000 1.870 157 A HA -0.177 4.143 4.320 0.000 0.000 0.219 157 A C 2.624 180.161 177.584 -0.079 0.000 1.224 157 A CA 2.336 54.360 52.037 -0.022 0.000 0.650 157 A CB -1.391 17.593 19.000 -0.027 0.000 0.836 157 A HN 0.342 nan 8.150 nan 0.000 0.454 158 V N 0.092 119.921 119.914 -0.142 0.000 2.287 158 V HA -0.290 3.830 4.120 0.000 0.000 0.248 158 V C 2.415 178.443 176.094 -0.110 0.000 1.053 158 V CA 2.365 64.546 62.300 -0.198 0.000 1.027 158 V CB -0.993 30.675 31.823 -0.258 0.000 0.646 158 V HN 0.646 nan 8.190 nan 0.000 0.447 159 E N -0.400 119.760 120.200 -0.067 0.000 2.204 159 E HA -0.213 4.137 4.350 0.000 0.000 0.195 159 E C 2.240 178.835 176.600 -0.008 0.000 0.990 159 E CA 1.086 57.467 56.400 -0.033 0.000 0.821 159 E CB -0.090 29.594 29.700 -0.028 0.000 0.750 159 E HN 0.679 nan 8.360 nan 0.000 0.477 160 E N 0.425 120.609 120.200 -0.027 0.000 2.072 160 E HA -0.112 4.239 4.350 0.000 0.000 0.190 160 E C 2.113 178.695 176.600 -0.030 0.000 0.982 160 E CA 0.772 57.157 56.400 -0.024 0.000 0.803 160 E CB -0.018 29.651 29.700 -0.051 0.000 0.755 160 E HN 0.180 nan 8.360 nan 0.000 0.453 161 A N 1.559 124.346 122.820 -0.055 0.000 1.898 161 A HA -0.134 4.186 4.320 0.000 0.000 0.216 161 A C 2.169 179.717 177.584 -0.059 0.000 1.181 161 A CA 0.825 52.821 52.037 -0.068 0.000 0.620 161 A CB -0.357 18.592 19.000 -0.086 0.000 0.819 161 A HN 0.096 nan 8.150 nan 0.000 0.442 162 L N -1.529 119.668 121.223 -0.044 0.000 2.017 162 L HA -0.179 4.162 4.340 0.000 0.000 0.208 162 L C 2.438 179.309 176.870 0.001 0.000 1.073 162 L CA 2.215 57.038 54.840 -0.028 0.000 0.745 162 L CB -1.769 40.280 42.059 -0.017 0.000 0.894 162 L HN 0.642 nan 8.230 nan 0.000 0.432 163 Y N -0.091 120.159 120.300 -0.084 0.000 2.114 163 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 163 Y C 2.482 178.334 175.900 -0.081 0.000 1.143 163 Y CA 1.405 59.459 58.100 -0.076 0.000 1.135 163 Y CB -0.351 38.059 38.460 -0.083 0.000 0.980 163 Y HN 0.006 nan 8.280 nan 0.000 0.499 164 L N 0.596 121.715 121.223 -0.174 0.000 2.127 164 L HA -0.190 4.150 4.340 0.000 0.000 0.211 164 L C 2.781 179.530 176.870 -0.200 0.000 1.089 164 L CA 2.147 56.833 54.840 -0.257 0.000 0.757 164 L CB -1.840 40.101 42.059 -0.196 0.000 0.899 164 L HN 0.558 nan 8.230 nan 0.000 0.434 165 S N -0.759 114.853 115.700 -0.146 0.000 2.493 165 S HA -0.140 4.330 4.470 0.000 0.000 0.243 165 S C 1.358 175.890 174.600 -0.114 0.000 0.991 165 S CA 1.097 59.231 58.200 -0.110 0.000 0.957 165 S CB -0.425 62.722 63.200 -0.088 0.000 0.756 165 S HN 0.510 nan 8.310 nan 0.000 0.521 166 N N 0.319 118.920 118.700 -0.165 0.000 2.235 166 N HA 0.400 5.140 4.740 0.000 0.000 0.209 166 N C 0.785 176.208 175.510 -0.146 0.000 1.122 166 N CA 0.242 53.206 53.050 -0.143 0.000 0.845 166 N CB 0.382 38.776 38.487 -0.155 0.000 1.004 166 N HN 0.534 nan 8.380 nan 0.000 0.499 167 I N -0.644 119.838 120.570 -0.147 0.000 3.669 167 I HA 0.222 4.392 4.170 0.000 0.000 0.255 167 I C 0.711 176.813 176.117 -0.025 0.000 1.144 167 I CA -0.118 61.125 61.300 -0.095 0.000 1.447 167 I CB -0.269 37.654 38.000 -0.128 0.000 1.622 167 I HN -0.124 nan 8.210 nan 0.000 0.435 168 A N 1.171 123.986 122.820 -0.009 0.000 2.406 168 A HA 0.200 4.520 4.320 0.000 0.000 0.243 168 A C 1.484 179.076 177.584 0.014 0.000 1.082 168 A CA 0.512 52.575 52.037 0.042 0.000 0.786 168 A CB 0.203 19.237 19.000 0.057 0.000 1.029 168 A HN 0.473 nan 8.150 nan 0.000 0.495 169 S N 0.170 115.891 115.700 0.035 0.000 2.383 169 S HA -0.017 4.453 4.470 0.000 0.000 0.227 169 S C 0.428 175.030 174.600 0.003 0.000 1.026 169 S CA 1.108 59.320 58.200 0.020 0.000 0.981 169 S CB -0.476 62.746 63.200 0.037 0.000 0.818 169 S HN 0.944 nan 8.310 nan 0.000 0.472 170 E N -0.645 119.559 120.200 0.006 0.000 2.375 170 E HA 0.606 4.956 4.350 0.000 0.000 0.280 170 E C -1.906 174.644 176.600 -0.082 0.000 0.972 170 E CA -1.161 55.205 56.400 -0.057 0.000 0.782 170 E CB 1.784 31.445 29.700 -0.066 0.000 1.229 170 E HN -0.025 nan 8.360 nan 0.000 0.439 171 V N 2.327 122.139 119.914 -0.170 0.000 2.417 171 V HA 0.299 4.419 4.120 0.000 0.000 0.291 171 V C -0.578 175.367 176.094 -0.247 0.000 1.024 171 V CA -0.707 61.517 62.300 -0.125 0.000 0.861 171 V CB 1.341 33.116 31.823 -0.080 0.000 0.985 171 V HN 0.656 nan 8.190 nan 0.000 0.436 172 H N 5.327 124.457 119.070 0.100 0.000 2.623 172 H HA 0.376 4.932 4.556 0.000 0.000 0.299 172 H C -0.508 174.938 175.328 0.198 0.000 1.052 172 H CA -0.372 55.796 56.048 0.201 0.000 1.231 172 H CB 1.927 31.816 29.762 0.211 0.000 1.389 172 H HN 0.437 nan 8.280 nan 0.000 0.469 173 L N 5.862 127.243 121.223 0.264 0.000 2.283 173 L HA 0.297 4.638 4.340 0.000 0.000 0.287 173 L C -0.262 176.813 176.870 0.341 0.000 1.073 173 L CA -0.448 54.530 54.840 0.230 0.000 0.822 173 L CB 0.222 42.365 42.059 0.141 0.000 1.186 173 L HN 0.470 nan 8.230 nan 0.000 0.436 174 I N 4.134 124.877 120.570 0.288 0.000 2.336 174 I HA 0.332 4.503 4.170 0.000 0.000 0.292 174 I C -0.599 175.713 176.117 0.324 0.000 0.991 174 I CA -0.495 60.968 61.300 0.272 0.000 1.227 174 I CB 1.374 39.459 38.000 0.141 0.000 1.366 174 I HN 0.545 nan 8.210 nan 0.000 0.466 175 H N 4.951 124.115 119.070 0.156 0.000 3.046 175 H HA 0.447 5.004 4.556 0.000 0.000 0.363 175 H C 0.034 175.371 175.328 0.015 0.000 1.203 175 H CA -0.875 55.233 56.048 0.101 0.000 1.169 175 H CB 1.735 31.583 29.762 0.143 0.000 1.851 175 H HN 0.467 nan 8.280 nan 0.000 0.546 176 R N 1.339 121.528 120.500 -0.519 0.000 2.064 176 R HA 0.053 4.393 4.340 0.000 0.000 0.228 176 R C 0.596 176.585 176.300 -0.517 0.000 1.144 176 R CA 0.590 56.430 56.100 -0.433 0.000 0.932 176 R CB -0.111 30.005 30.300 -0.306 0.000 0.833 176 R HN 0.418 nan 8.270 nan 0.000 0.429 177 R N 1.150 121.149 120.500 -0.836 0.000 2.896 177 R HA -0.033 4.307 4.340 0.000 0.000 0.283 177 R C 0.835 176.919 176.300 -0.359 0.000 1.201 177 R CA 0.130 55.961 56.100 -0.447 0.000 1.178 177 R CB -0.066 30.061 30.300 -0.288 0.000 1.152 177 R HN 0.156 nan 8.270 nan 0.000 0.590 178 D N -1.137 119.126 120.400 -0.229 0.000 2.369 178 D HA 0.154 4.795 4.640 0.000 0.000 0.211 178 D C 0.027 176.181 176.300 -0.243 0.000 1.077 178 D CA 0.225 54.112 54.000 -0.189 0.000 0.842 178 D CB 0.423 41.159 40.800 -0.107 0.000 0.947 178 D HN 0.578 nan 8.370 nan 0.000 0.509 179 G N -0.669 107.977 108.800 -0.256 0.000 2.533 179 G HA2 0.523 4.483 3.960 0.000 0.000 0.304 179 G HA3 0.523 4.483 3.960 0.000 0.000 0.304 179 G C -1.193 173.545 174.900 -0.270 0.000 1.263 179 G CA -0.596 44.364 45.100 -0.235 0.000 0.964 179 G HN -0.043 nan 8.290 nan 0.000 0.479 180 F N -0.818 119.197 119.950 0.108 0.000 2.483 180 F HA 0.520 5.048 4.527 0.000 0.000 0.329 180 F C 1.563 177.376 175.800 0.021 0.000 1.064 180 F CA -1.130 56.883 58.000 0.021 0.000 0.986 180 F CB 2.425 41.398 39.000 -0.045 0.000 1.218 180 F HN 0.561 nan 8.300 nan 0.000 0.484 181 R N 0.622 121.243 120.500 0.201 0.000 2.397 181 R HA 0.640 4.980 4.340 0.000 0.000 0.241 181 R C 0.140 176.492 176.300 0.086 0.000 0.914 181 R CA -0.113 56.057 56.100 0.117 0.000 1.071 181 R CB 0.001 30.355 30.300 0.090 0.000 1.116 181 R HN 0.501 nan 8.270 nan 0.000 0.524 182 A N 1.874 124.746 122.820 0.087 0.000 2.406 182 A HA 0.094 4.414 4.320 0.000 0.000 0.243 182 A C -0.149 177.454 177.584 0.032 0.000 1.082 182 A CA -0.362 51.692 52.037 0.030 0.000 0.786 182 A CB 0.193 19.172 19.000 -0.034 0.000 1.029 182 A HN 0.456 nan 8.150 nan 0.000 0.495 183 E N 0.501 120.713 120.200 0.019 0.000 2.492 183 E HA -0.062 4.288 4.350 0.000 0.000 0.266 183 E C 0.599 177.211 176.600 0.019 0.000 1.047 183 E CA -0.155 56.258 56.400 0.021 0.000 0.968 183 E CB 0.435 30.144 29.700 0.016 0.000 0.960 183 E HN 0.509 nan 8.360 nan 0.000 0.452 184 K N 1.653 122.067 120.400 0.023 0.000 1.991 184 K HA -0.191 4.130 4.320 0.000 0.000 0.212 184 K C 2.018 178.625 176.600 0.012 0.000 1.049 184 K CA 0.985 57.286 56.287 0.024 0.000 0.932 184 K CB -0.532 31.982 32.500 0.023 0.000 0.717 184 K HN 0.480 nan 8.250 nan 0.000 0.441 185 I N 1.506 122.081 120.570 0.009 0.000 2.290 185 I HA -0.279 3.891 4.170 0.000 0.000 0.253 185 I C 1.859 177.973 176.117 -0.006 0.000 1.112 185 I CA 1.221 62.523 61.300 0.003 0.000 1.377 185 I CB -0.192 37.811 38.000 0.005 0.000 1.060 185 I HN 0.015 nan 8.210 nan 0.000 0.428 186 L N -0.111 121.105 121.223 -0.012 0.000 2.095 186 L HA 0.005 4.345 4.340 0.000 0.000 0.204 186 L C 2.315 179.152 176.870 -0.053 0.000 1.080 186 L CA 1.553 56.373 54.840 -0.032 0.000 0.759 186 L CB -0.628 41.408 42.059 -0.038 0.000 0.914 186 L HN 0.209 nan 8.230 nan 0.000 0.439 187 I N -0.734 119.811 120.570 -0.041 0.000 2.454 187 I HA -0.326 3.844 4.170 0.000 0.000 0.254 187 I C 2.456 178.559 176.117 -0.022 0.000 1.156 187 I CA 1.093 62.367 61.300 -0.044 0.000 1.433 187 I CB -0.300 37.720 38.000 0.033 0.000 1.082 187 I HN 0.270 nan 8.210 nan 0.000 0.432 188 K N 1.357 121.751 120.400 -0.010 0.000 2.001 188 K HA -0.133 4.187 4.320 0.000 0.000 0.208 188 K C 2.322 178.911 176.600 -0.017 0.000 1.048 188 K CA 1.202 57.486 56.287 -0.005 0.000 0.932 188 K CB -0.006 32.494 32.500 0.001 0.000 0.715 188 K HN 0.133 nan 8.250 nan 0.000 0.437 189 R N 0.498 120.983 120.500 -0.025 0.000 2.105 189 R HA -0.172 4.168 4.340 0.000 0.000 0.239 189 R C 2.393 178.667 176.300 -0.044 0.000 1.135 189 R CA 1.446 57.528 56.100 -0.030 0.000 0.967 189 R CB -0.531 29.751 30.300 -0.029 0.000 0.861 189 R HN 0.222 nan 8.270 nan 0.000 0.442 190 L N 0.472 121.656 121.223 -0.066 0.000 1.976 190 L HA -0.166 4.175 4.340 0.000 0.000 0.209 190 L C 2.085 178.919 176.870 -0.059 0.000 1.071 190 L CA 1.864 56.647 54.840 -0.095 0.000 0.746 190 L CB -0.346 41.608 42.059 -0.176 0.000 0.890 190 L HN 0.085 nan 8.230 nan 0.000 0.432 191 M N -0.520 119.061 119.600 -0.031 0.000 2.149 191 M HA -0.210 4.271 4.480 0.000 0.000 0.261 191 M C 2.093 178.387 176.300 -0.010 0.000 1.064 191 M CA 1.834 57.132 55.300 -0.003 0.000 1.102 191 M CB -1.635 30.977 32.600 0.019 0.000 1.369 191 M HN 0.464 nan 8.290 nan 0.000 0.408 192 D N 0.395 120.786 120.400 -0.015 0.000 2.149 192 D HA -0.154 4.486 4.640 0.000 0.000 0.198 192 D C 1.888 178.175 176.300 -0.022 0.000 0.990 192 D CA 1.391 55.382 54.000 -0.015 0.000 0.839 192 D CB 0.198 40.989 40.800 -0.015 0.000 0.948 192 D HN 0.329 nan 8.370 nan 0.000 0.460 193 K N -0.509 119.873 120.400 -0.031 0.000 2.186 193 K HA 0.024 4.344 4.320 0.000 0.000 0.202 193 K C 2.031 178.607 176.600 -0.040 0.000 1.052 193 K CA 0.503 56.767 56.287 -0.039 0.000 0.965 193 K CB 0.270 32.740 32.500 -0.050 0.000 0.746 193 K HN 0.064 nan 8.250 nan 0.000 0.457 194 V N 1.886 121.778 119.914 -0.036 0.000 2.720 194 V HA -0.194 3.926 4.120 0.000 0.000 0.256 194 V C 1.992 178.071 176.094 -0.025 0.000 1.082 194 V CA 1.591 63.872 62.300 -0.033 0.000 1.101 194 V CB -0.389 31.427 31.823 -0.012 0.000 0.693 194 V HN 0.272 nan 8.190 nan 0.000 0.479 195 E N 0.524 120.712 120.200 -0.019 0.000 2.048 195 E HA 0.022 4.372 4.350 0.000 0.000 0.193 195 E C 1.756 178.346 176.600 -0.017 0.000 0.956 195 E CA 0.720 57.111 56.400 -0.014 0.000 0.846 195 E CB -0.348 29.347 29.700 -0.008 0.000 0.827 195 E HN 0.568 nan 8.360 nan 0.000 0.466 196 N N 0.684 119.374 118.700 -0.017 0.000 2.412 196 N HA 0.036 4.777 4.740 0.000 0.000 0.184 196 N C 0.903 176.400 175.510 -0.022 0.000 1.101 196 N CA 0.386 53.426 53.050 -0.017 0.000 0.881 196 N CB 0.860 39.339 38.487 -0.014 0.000 0.969 196 N HN 0.026 nan 8.380 nan 0.000 0.459 197 G N 1.230 110.013 108.800 -0.029 0.000 3.119 197 G HA2 0.127 4.087 3.960 0.000 0.000 0.206 197 G HA3 0.127 4.087 3.960 0.000 0.000 0.206 197 G C 0.267 175.140 174.900 -0.045 0.000 1.313 197 G CA -0.442 44.637 45.100 -0.036 0.000 1.010 197 G HN 0.213 nan 8.290 nan 0.000 0.578 198 N N -0.301 118.366 118.700 -0.055 0.000 2.320 198 N HA 0.137 4.877 4.740 0.000 0.000 0.237 198 N C -0.142 175.302 175.510 -0.110 0.000 1.129 198 N CA -0.181 52.826 53.050 -0.072 0.000 0.854 198 N CB 0.250 38.701 38.487 -0.061 0.000 1.083 198 N HN 0.326 nan 8.380 nan 0.000 0.504 199 I N 1.033 121.542 120.570 -0.101 0.000 2.392 199 I HA 0.371 4.541 4.170 0.000 0.000 0.295 199 I C -0.159 175.882 176.117 -0.127 0.000 0.985 199 I CA -0.820 60.408 61.300 -0.120 0.000 1.221 199 I CB 1.354 39.300 38.000 -0.089 0.000 1.366 199 I HN -0.128 nan 8.210 nan 0.000 0.467 200 I N 6.529 126.993 120.570 -0.177 0.000 2.418 200 I HA 0.265 4.435 4.170 0.000 0.000 0.287 200 I C -0.653 175.396 176.117 -0.113 0.000 1.008 200 I CA -0.835 60.368 61.300 -0.161 0.000 1.104 200 I CB 1.710 39.579 38.000 -0.217 0.000 1.264 200 I HN 0.251 nan 8.210 nan 0.000 0.438 201 L N 6.184 127.343 121.223 -0.106 0.000 2.417 201 L HA 0.256 4.596 4.340 0.000 0.000 0.268 201 L C 0.344 177.079 176.870 -0.225 0.000 1.158 201 L CA 0.306 55.131 54.840 -0.025 0.000 0.819 201 L CB -0.211 41.892 42.059 0.074 0.000 1.112 201 L HN 0.482 nan 8.230 nan 0.000 0.458 202 H N 1.107 120.274 119.070 0.163 0.000 2.616 202 H HA 0.182 4.738 4.556 0.000 0.000 0.229 202 H C -0.205 175.184 175.328 0.102 0.000 1.418 202 H CA -0.335 55.786 56.048 0.122 0.000 1.248 202 H CB 0.402 30.240 29.762 0.126 0.000 1.822 202 H HN 0.601 nan 8.280 nan 0.000 0.522 203 T N -0.612 114.022 114.554 0.134 0.000 2.802 203 T HA -0.009 4.341 4.350 0.000 0.000 0.305 203 T C 0.927 175.631 174.700 0.006 0.000 1.053 203 T CA -0.566 61.556 62.100 0.037 0.000 1.058 203 T CB 0.769 69.610 68.868 -0.045 0.000 0.988 203 T HN 0.456 nan 8.240 nan 0.000 0.539 204 N N 1.449 120.103 118.700 -0.077 0.000 2.714 204 N HA -0.154 4.587 4.740 0.000 0.000 0.253 204 N C -0.717 174.777 175.510 -0.027 0.000 1.024 204 N CA 0.667 53.672 53.050 -0.075 0.000 0.726 204 N CB -0.534 37.920 38.487 -0.055 0.000 0.908 204 N HN 0.506 nan 8.380 nan 0.000 0.542 205 R N -0.539 119.951 120.500 -0.016 0.000 2.774 205 R HA 0.598 4.938 4.340 0.000 0.000 0.272 205 R C 0.064 176.365 176.300 0.002 0.000 1.000 205 R CA -0.485 55.620 56.100 0.009 0.000 0.906 205 R CB 1.523 31.852 30.300 0.048 0.000 1.227 205 R HN 0.266 nan 8.270 nan 0.000 0.468 206 T N -1.579 112.975 114.554 0.000 0.000 2.921 206 T HA 0.379 4.729 4.350 0.000 0.000 0.297 206 T C -0.515 174.187 174.700 0.003 0.000 1.013 206 T CA -0.858 61.245 62.100 0.005 0.000 0.990 206 T CB 1.412 70.279 68.868 -0.001 0.000 1.023 206 T HN 0.324 nan 8.240 nan 0.000 0.447 207 L N 2.688 123.917 121.223 0.010 0.000 2.562 207 L HA 0.318 4.658 4.340 0.000 0.000 0.271 207 L C 1.176 178.046 176.870 -0.001 0.000 1.167 207 L CA 0.696 55.534 54.840 -0.003 0.000 0.917 207 L CB -0.182 41.880 42.059 0.005 0.000 1.187 207 L HN 0.905 nan 8.230 nan 0.000 0.482 208 E N 3.141 123.335 120.200 -0.010 0.000 2.166 208 E HA 0.063 4.413 4.350 0.000 0.000 0.192 208 E C -0.100 176.500 176.600 0.000 0.000 0.967 208 E CA 0.441 56.838 56.400 -0.004 0.000 0.840 208 E CB 0.581 30.275 29.700 -0.009 0.000 0.795 208 E HN 0.776 nan 8.360 nan 0.000 0.470 209 E N -0.448 119.746 120.200 -0.009 0.000 2.388 209 E HA 0.163 4.513 4.350 0.000 0.000 0.282 209 E C -1.765 174.820 176.600 -0.024 0.000 1.026 209 E CA -0.358 56.042 56.400 0.001 0.000 0.820 209 E CB 1.913 31.619 29.700 0.010 0.000 1.226 209 E HN -0.180 nan 8.360 nan 0.000 0.432 210 V N 3.192 123.099 119.914 -0.012 0.000 2.364 210 V HA 0.357 4.478 4.120 0.000 0.000 0.272 210 V C 0.448 176.469 176.094 -0.122 0.000 1.036 210 V CA -0.140 62.100 62.300 -0.099 0.000 0.880 210 V CB 0.720 32.490 31.823 -0.088 0.000 0.991 210 V HN 0.733 nan 8.190 nan 0.000 0.460 211 T N 2.085 116.522 114.554 -0.194 0.000 2.943 211 T HA 0.937 5.287 4.350 0.000 0.000 0.284 211 T C 0.100 174.604 174.700 -0.327 0.000 1.015 211 T CA 0.075 62.090 62.100 -0.142 0.000 1.042 211 T CB 2.037 70.860 68.868 -0.075 0.000 1.055 211 T HN 1.216 nan 8.240 nan 0.000 0.500 212 G N 1.572 110.295 108.800 -0.128 0.000 2.321 212 G HA2 0.480 4.440 3.960 0.000 0.000 0.296 212 G HA3 0.480 4.440 3.960 0.000 0.000 0.296 212 G C -1.794 173.216 174.900 0.183 0.000 1.287 212 G CA -0.198 44.836 45.100 -0.110 0.000 0.846 212 G HN 1.021 nan 8.290 nan 0.000 0.508 213 D N -1.959 118.555 120.400 0.191 0.000 2.668 213 D HA 0.502 5.142 4.640 0.000 0.000 0.249 213 D C 0.611 177.025 176.300 0.191 0.000 1.150 213 D CA -0.528 53.571 54.000 0.164 0.000 1.090 213 D CB 0.529 41.377 40.800 0.080 0.000 1.244 213 D HN 0.230 nan 8.370 nan 0.000 0.636 214 Q N -1.312 118.541 119.800 0.089 0.000 2.387 214 Q HA 0.247 4.588 4.340 0.000 0.000 0.211 214 Q C 0.300 176.329 176.000 0.048 0.000 0.952 214 Q CA 0.539 56.367 55.803 0.042 0.000 0.957 214 Q CB -0.008 28.736 28.738 0.010 0.000 1.002 214 Q HN 0.356 nan 8.270 nan 0.000 0.502 215 M N -1.620 118.034 119.600 0.090 0.000 2.289 215 M HA 0.386 4.866 4.480 0.000 0.000 0.335 215 M C -0.120 176.241 176.300 0.101 0.000 0.961 215 M CA 0.126 55.466 55.300 0.066 0.000 1.018 215 M CB 1.498 34.122 32.600 0.040 0.000 1.678 215 M HN 0.104 nan 8.290 nan 0.000 0.589 216 G N -0.816 108.115 108.800 0.218 0.000 2.351 216 G HA2 0.173 4.134 3.960 0.000 0.000 0.353 216 G HA3 0.173 4.134 3.960 0.000 0.000 0.353 216 G C -1.491 173.451 174.900 0.070 0.000 1.358 216 G CA -0.876 44.371 45.100 0.245 0.000 0.995 216 G HN -0.037 nan 8.290 nan 0.000 0.611 217 V N 0.618 120.394 119.914 -0.230 0.000 2.788 217 V HA 0.400 4.520 4.120 0.000 0.000 0.307 217 V C 1.764 177.708 176.094 -0.249 0.000 1.069 217 V CA 1.606 63.572 62.300 -0.558 0.000 1.173 217 V CB 1.124 32.654 31.823 -0.489 0.000 0.925 217 V HN 1.621 nan 8.190 nan 0.000 0.492 218 T N -0.457 113.949 114.554 -0.248 0.000 3.009 218 T HA 0.492 4.842 4.350 0.000 0.000 0.267 218 T C 0.387 175.008 174.700 -0.131 0.000 0.942 218 T CA 0.391 62.414 62.100 -0.128 0.000 0.883 218 T CB 0.616 69.437 68.868 -0.079 0.000 1.192 218 T HN 1.176 nan 8.240 nan 0.000 0.524 219 G N 0.058 108.748 108.800 -0.184 0.000 2.550 219 G HA2 0.584 4.544 3.960 0.000 0.000 0.293 219 G HA3 0.584 4.544 3.960 0.000 0.000 0.293 219 G C -2.338 172.452 174.900 -0.184 0.000 1.402 219 G CA -0.399 44.605 45.100 -0.161 0.000 0.784 219 G HN 0.402 nan 8.290 nan 0.000 0.482 220 V N -0.202 119.617 119.914 -0.159 0.000 2.932 220 V HA 0.761 4.881 4.120 0.000 0.000 0.307 220 V C -0.894 175.127 176.094 -0.122 0.000 1.147 220 V CA -0.911 61.303 62.300 -0.143 0.000 0.951 220 V CB 2.212 33.947 31.823 -0.147 0.000 1.031 220 V HN 0.795 nan 8.190 nan 0.000 0.426 221 R N 4.319 124.765 120.500 -0.090 0.000 2.360 221 R HA 0.620 4.960 4.340 0.000 0.000 0.318 221 R C -1.646 174.618 176.300 -0.060 0.000 0.950 221 R CA -0.626 55.431 56.100 -0.071 0.000 0.837 221 R CB 1.258 31.530 30.300 -0.047 0.000 1.165 221 R HN 0.499 nan 8.270 nan 0.000 0.458 222 L N 3.038 124.220 121.223 -0.069 0.000 2.375 222 L HA 0.550 4.891 4.340 0.000 0.000 0.268 222 L C 0.102 176.955 176.870 -0.028 0.000 1.058 222 L CA -0.477 54.332 54.840 -0.051 0.000 0.803 222 L CB 1.051 43.068 42.059 -0.071 0.000 1.212 222 L HN 0.499 nan 8.230 nan 0.000 0.451 223 R N 0.583 121.073 120.500 -0.016 0.000 2.740 223 R HA 0.429 4.770 4.340 0.000 0.000 0.282 223 R C -1.026 175.270 176.300 -0.006 0.000 0.969 223 R CA -0.552 55.542 56.100 -0.010 0.000 0.918 223 R CB 1.118 31.413 30.300 -0.008 0.000 1.175 223 R HN 0.586 nan 8.270 nan 0.000 0.464 224 D N 1.067 121.464 120.400 -0.005 0.000 2.350 224 D HA 0.052 4.693 4.640 0.000 0.000 0.249 224 D C 0.322 176.614 176.300 -0.013 0.000 1.119 224 D CA 0.255 54.252 54.000 -0.005 0.000 0.886 224 D CB 1.630 42.429 40.800 -0.002 0.000 1.195 224 D HN 0.711 nan 8.370 nan 0.000 0.437 225 T N 0.373 114.913 114.554 -0.022 0.000 3.100 225 T HA 0.004 4.354 4.350 0.000 0.000 0.253 225 T C 1.302 175.985 174.700 -0.028 0.000 1.118 225 T CA 0.716 62.797 62.100 -0.032 0.000 1.058 225 T CB 0.248 69.083 68.868 -0.054 0.000 0.953 225 T HN 0.353 nan 8.240 nan 0.000 0.515 226 Q N 0.810 120.596 119.800 -0.022 0.000 2.481 226 Q HA 0.272 4.612 4.340 0.000 0.000 0.219 226 Q C 0.953 176.945 176.000 -0.013 0.000 0.920 226 Q CA 0.152 55.943 55.803 -0.019 0.000 0.915 226 Q CB 0.378 29.105 28.738 -0.018 0.000 1.057 226 Q HN 0.345 nan 8.270 nan 0.000 0.581 227 N N 0.838 119.532 118.700 -0.010 0.000 2.801 227 N HA 0.058 4.798 4.740 0.000 0.000 0.235 227 N C 0.237 175.744 175.510 -0.006 0.000 1.069 227 N CA 0.101 53.147 53.050 -0.007 0.000 0.946 227 N CB 1.135 39.620 38.487 -0.004 0.000 1.212 227 N HN 0.041 nan 8.380 nan 0.000 0.509 228 S N 2.107 117.803 115.700 -0.007 0.000 2.421 228 S HA -0.206 4.264 4.470 0.000 0.000 0.239 228 S C 0.976 175.573 174.600 -0.005 0.000 1.054 228 S CA 2.027 60.223 58.200 -0.006 0.000 1.035 228 S CB -0.097 63.099 63.200 -0.006 0.000 0.840 228 S HN 0.793 nan 8.310 nan 0.000 0.475 229 D N -0.674 119.724 120.400 -0.004 0.000 2.368 229 D HA 0.132 4.773 4.640 0.000 0.000 0.218 229 D C 0.079 176.377 176.300 -0.003 0.000 1.112 229 D CA -0.274 53.724 54.000 -0.003 0.000 0.834 229 D CB -0.706 40.092 40.800 -0.003 0.000 0.953 229 D HN 0.268 nan 8.370 nan 0.000 0.505 230 N N 0.415 119.114 118.700 -0.002 0.000 2.456 230 N HA 0.465 5.205 4.740 0.000 0.000 0.288 230 N C -0.995 174.514 175.510 -0.002 0.000 1.059 230 N CA -0.358 52.692 53.050 -0.001 0.000 0.946 230 N CB 1.201 39.689 38.487 0.001 0.000 1.150 230 N HN 0.033 nan 8.380 nan 0.000 0.479 231 I N 0.738 121.306 120.570 -0.003 0.000 3.074 231 I HA 0.437 4.607 4.170 0.000 0.000 0.310 231 I C -0.818 175.294 176.117 -0.009 0.000 1.153 231 I CA -0.871 60.424 61.300 -0.007 0.000 0.993 231 I CB 2.491 40.485 38.000 -0.010 0.000 1.237 231 I HN 0.577 nan 8.210 nan 0.000 0.443 232 E N 1.885 122.073 120.200 -0.019 0.000 2.352 232 E HA 0.523 4.873 4.350 0.000 0.000 0.280 232 E C -1.838 174.731 176.600 -0.052 0.000 0.930 232 E CA -0.751 55.635 56.400 -0.024 0.000 0.765 232 E CB 1.999 31.694 29.700 -0.008 0.000 1.219 232 E HN 0.416 nan 8.360 nan 0.000 0.434 233 S N 1.422 117.091 115.700 -0.053 0.000 2.652 233 S HA 0.576 5.046 4.470 0.000 0.000 0.270 233 S C -0.708 173.825 174.600 -0.112 0.000 1.243 233 S CA -0.648 57.507 58.200 -0.075 0.000 0.999 233 S CB 0.748 63.914 63.200 -0.057 0.000 0.973 233 S HN 0.470 nan 8.310 nan 0.000 0.544 234 L N 2.055 123.189 121.223 -0.149 0.000 2.541 234 L HA 0.342 4.682 4.340 0.000 0.000 0.266 234 L C -1.528 175.223 176.870 -0.199 0.000 0.966 234 L CA -0.197 54.510 54.840 -0.222 0.000 0.871 234 L CB 1.785 43.642 42.059 -0.336 0.000 1.232 234 L HN 0.514 nan 8.230 nan 0.000 0.408 235 D N 3.772 124.069 120.400 -0.171 0.000 2.344 235 D HA 0.306 4.946 4.640 0.000 0.000 0.253 235 D C -0.752 175.469 176.300 -0.130 0.000 1.255 235 D CA 0.544 54.471 54.000 -0.121 0.000 0.894 235 D CB 1.501 42.259 40.800 -0.070 0.000 1.067 235 D HN 0.215 nan 8.370 nan 0.000 0.492 236 V N 1.760 121.604 119.914 -0.117 0.000 2.925 236 V HA 0.445 4.565 4.120 0.000 0.000 0.311 236 V C 0.523 176.574 176.094 -0.072 0.000 1.104 236 V CA -0.452 61.798 62.300 -0.084 0.000 0.954 236 V CB 2.170 33.923 31.823 -0.116 0.000 1.022 236 V HN 0.551 nan 8.190 nan 0.000 0.427 237 A N 3.267 126.072 122.820 -0.024 0.000 2.044 237 A HA 0.704 5.024 4.320 0.000 0.000 0.213 237 A C 0.861 178.411 177.584 -0.057 0.000 1.169 237 A CA 0.893 52.943 52.037 0.021 0.000 0.724 237 A CB -0.037 19.059 19.000 0.160 0.000 0.840 237 A HN 1.282 nan 8.150 nan 0.000 0.463 238 G N -1.274 107.363 108.800 -0.272 0.000 2.690 238 G HA2 0.535 4.496 3.960 0.000 0.000 0.293 238 G HA3 0.535 4.496 3.960 0.000 0.000 0.293 238 G C -1.838 172.819 174.900 -0.405 0.000 1.399 238 G CA -0.436 44.318 45.100 -0.576 0.000 0.890 238 G HN 0.530 nan 8.290 nan 0.000 0.485 239 L N 0.037 120.976 121.223 -0.472 0.000 2.410 239 L HA 0.856 5.196 4.340 0.000 0.000 0.270 239 L C -1.824 174.794 176.870 -0.419 0.000 0.983 239 L CA -0.912 53.763 54.840 -0.275 0.000 0.822 239 L CB 1.549 43.500 42.059 -0.180 0.000 1.285 239 L HN 0.371 nan 8.230 nan 0.000 0.409 240 F N 5.171 125.095 119.950 -0.044 0.000 2.445 240 F HA 0.499 5.026 4.527 0.000 0.000 0.348 240 F C 0.011 175.817 175.800 0.009 0.000 1.125 240 F CA -0.918 57.081 58.000 -0.001 0.000 0.983 240 F CB 1.834 40.845 39.000 0.018 0.000 1.198 240 F HN 0.335 nan 8.300 nan 0.000 0.436 241 V N 1.206 121.193 119.914 0.123 0.000 2.461 241 V HA 0.809 4.929 4.120 0.000 0.000 0.275 241 V C 0.163 176.299 176.094 0.069 0.000 1.047 241 V CA -0.490 61.856 62.300 0.078 0.000 0.955 241 V CB 0.897 32.739 31.823 0.032 0.000 0.988 241 V HN 0.884 nan 8.190 nan 0.000 0.471 242 A N 5.941 128.795 122.820 0.057 0.000 3.355 242 A HA 0.595 4.915 4.320 0.000 0.000 0.290 242 A C 0.288 177.879 177.584 0.011 0.000 0.973 242 A CA -0.302 51.753 52.037 0.030 0.000 0.933 242 A CB -0.074 18.962 19.000 0.061 0.000 1.138 242 A HN 1.401 nan 8.150 nan 0.000 0.490 243 I N -2.046 118.503 120.570 -0.034 0.000 3.712 243 I HA 0.603 4.774 4.170 0.000 0.000 0.342 243 I C 0.576 176.653 176.117 -0.066 0.000 1.487 243 I CA 0.272 61.559 61.300 -0.022 0.000 1.179 243 I CB -0.311 37.679 38.000 -0.017 0.000 1.403 243 I HN 0.629 nan 8.210 nan 0.000 0.444 244 G N 1.762 110.525 108.800 -0.061 0.000 2.660 244 G HA2 -0.165 3.796 3.960 0.000 0.000 0.247 244 G HA3 -0.165 3.796 3.960 0.000 0.000 0.247 244 G C -1.066 173.692 174.900 -0.235 0.000 1.328 244 G CA -0.517 44.586 45.100 0.005 0.000 0.884 244 G HN 0.717 nan 8.290 nan 0.000 0.531 245 H N -0.616 118.450 119.070 -0.007 0.000 2.851 245 H HA 0.745 5.301 4.556 0.000 0.000 0.372 245 H C 0.221 175.552 175.328 0.006 0.000 1.158 245 H CA -0.041 56.000 56.048 -0.012 0.000 1.159 245 H CB 1.965 31.745 29.762 0.031 0.000 1.757 245 H HN 0.938 nan 8.280 nan 0.000 0.546 246 S N 2.246 117.993 115.700 0.078 0.000 2.472 246 S HA 0.487 4.957 4.470 0.000 0.000 0.303 246 S C -2.880 171.712 174.600 -0.013 0.000 1.099 246 S CA -1.768 56.449 58.200 0.028 0.000 1.077 246 S CB 1.846 65.079 63.200 0.056 0.000 1.031 246 S HN 0.386 nan 8.310 nan 0.000 0.487 247 P HA 0.080 nan 4.420 nan 0.000 0.268 247 P C -0.817 176.423 177.300 -0.101 0.000 1.204 247 P CA -0.325 62.630 63.100 -0.242 0.000 0.768 247 P CB 0.303 31.562 31.700 -0.734 0.000 0.842 248 N N 2.534 121.227 118.700 -0.012 0.000 2.671 248 N HA 0.057 4.797 4.740 0.000 0.000 0.274 248 N C 0.804 176.358 175.510 0.073 0.000 1.188 248 N CA 0.360 53.429 53.050 0.032 0.000 1.065 248 N CB -0.300 38.221 38.487 0.057 0.000 1.415 248 N HN 0.498 nan 8.380 nan 0.000 0.511 249 T N -3.687 110.894 114.554 0.045 0.000 3.275 249 T HA 0.308 4.658 4.350 0.000 0.000 0.298 249 T C 1.426 176.136 174.700 0.017 0.000 0.988 249 T CA -0.257 61.926 62.100 0.139 0.000 0.936 249 T CB 0.362 69.305 68.868 0.125 0.000 1.159 249 T HN 0.175 nan 8.240 nan 0.000 0.519 250 A N 2.593 125.374 122.820 -0.065 0.000 1.933 250 A HA 0.116 4.436 4.320 0.000 0.000 0.218 250 A C 2.204 179.689 177.584 -0.165 0.000 1.175 250 A CA 1.515 53.501 52.037 -0.084 0.000 0.628 250 A CB -0.835 18.124 19.000 -0.068 0.000 0.814 250 A HN 0.836 nan 8.150 nan 0.000 0.444 251 I N -4.496 115.865 120.570 -0.349 0.000 2.493 251 I HA -0.104 4.066 4.170 0.000 0.000 0.254 251 I C 1.372 177.207 176.117 -0.470 0.000 1.160 251 I CA 1.356 62.368 61.300 -0.478 0.000 1.445 251 I CB -0.491 37.070 38.000 -0.732 0.000 1.086 251 I HN 0.126 nan 8.210 nan 0.000 0.433 252 F N 1.760 121.677 119.950 -0.056 0.000 2.692 252 F HA 0.290 4.818 4.527 0.000 0.000 0.303 252 F C 1.022 176.795 175.800 -0.044 0.000 1.114 252 F CA -0.563 57.402 58.000 -0.059 0.000 1.361 252 F CB -0.796 38.159 39.000 -0.075 0.000 1.063 252 F HN -0.028 nan 8.300 nan 0.000 0.550 253 E N 0.681 120.909 120.200 0.047 0.000 2.415 253 E HA 0.119 4.469 4.350 0.000 0.000 0.263 253 E C 1.348 177.969 176.600 0.034 0.000 0.995 253 E CA 0.742 57.161 56.400 0.032 0.000 0.915 253 E CB 0.547 30.244 29.700 -0.005 0.000 0.951 253 E HN 0.475 nan 8.360 nan 0.000 0.449 254 G N 3.469 112.290 108.800 0.034 0.000 2.258 254 G HA2 -0.307 3.653 3.960 0.000 0.000 0.274 254 G HA3 -0.307 3.653 3.960 0.000 0.000 0.274 254 G C 0.701 175.624 174.900 0.038 0.000 1.021 254 G CA 0.479 45.596 45.100 0.028 0.000 0.798 254 G HN 0.460 nan 8.290 nan 0.000 0.507 255 Q N -1.904 117.930 119.800 0.057 0.000 2.288 255 Q HA 0.368 4.708 4.340 0.000 0.000 0.256 255 Q C 0.643 176.662 176.000 0.032 0.000 0.835 255 Q CA 1.233 57.074 55.803 0.062 0.000 0.958 255 Q CB 0.935 29.741 28.738 0.113 0.000 1.125 255 Q HN 1.068 nan 8.270 nan 0.000 0.513 256 L N -2.458 118.778 121.223 0.022 0.000 2.672 256 L HA 0.441 4.781 4.340 0.000 0.000 0.256 256 L C -0.681 176.183 176.870 -0.010 0.000 0.946 256 L CA -0.970 53.858 54.840 -0.020 0.000 0.889 256 L CB 0.933 42.940 42.059 -0.087 0.000 1.441 256 L HN -0.192 nan 8.230 nan 0.000 0.418 257 E N 1.771 121.962 120.200 -0.015 0.000 2.868 257 E HA 0.147 4.497 4.350 0.000 0.000 0.246 257 E C -1.016 175.587 176.600 0.005 0.000 0.962 257 E CA 0.511 56.910 56.400 -0.002 0.000 0.955 257 E CB 0.312 30.010 29.700 -0.003 0.000 0.903 257 E HN 0.384 nan 8.360 nan 0.000 0.524 258 L N 3.531 124.765 121.223 0.018 0.000 2.362 258 L HA 0.237 4.577 4.340 0.000 0.000 0.275 258 L C -0.429 176.462 176.870 0.034 0.000 0.998 258 L CA -0.110 54.748 54.840 0.030 0.000 0.820 258 L CB 1.897 43.975 42.059 0.031 0.000 1.270 258 L HN 0.463 nan 8.230 nan 0.000 0.415 259 E N 4.095 124.327 120.200 0.053 0.000 2.183 259 E HA 0.312 4.662 4.350 0.000 0.000 0.250 259 E C -0.381 176.248 176.600 0.049 0.000 0.901 259 E CA -0.024 56.400 56.400 0.040 0.000 0.741 259 E CB 0.047 29.769 29.700 0.036 0.000 1.182 259 E HN 0.721 nan 8.360 nan 0.000 0.425 260 N N 3.091 121.811 118.700 0.034 0.000 2.776 260 N HA -0.260 4.480 4.740 0.000 0.000 0.249 260 N C 0.611 176.158 175.510 0.063 0.000 1.111 260 N CA 0.257 53.331 53.050 0.041 0.000 0.711 260 N CB -0.771 37.725 38.487 0.014 0.000 1.065 260 N HN 0.852 nan 8.380 nan 0.000 0.556 261 G N -1.395 107.415 108.800 0.017 0.000 2.284 261 G HA2 -0.361 3.599 3.960 0.000 0.000 0.230 261 G HA3 -0.361 3.599 3.960 0.000 0.000 0.230 261 G C -0.102 174.702 174.900 -0.161 0.000 1.021 261 G CA 0.306 45.359 45.100 -0.078 0.000 0.619 261 G HN 0.394 nan 8.290 nan 0.000 0.510 262 Y N 1.346 121.650 120.300 0.007 0.000 2.319 262 Y HA 0.589 5.139 4.550 0.000 0.000 0.328 262 Y C 1.467 177.377 175.900 0.017 0.000 1.133 262 Y CA -0.681 57.436 58.100 0.028 0.000 1.265 262 Y CB 0.662 39.149 38.460 0.045 0.000 1.218 262 Y HN 0.180 nan 8.280 nan 0.000 0.508 263 I N 4.472 125.110 120.570 0.113 0.000 2.598 263 I HA -0.030 4.140 4.170 0.000 0.000 0.284 263 I C 0.451 176.607 176.117 0.065 0.000 1.140 263 I CA 0.107 61.428 61.300 0.035 0.000 1.420 263 I CB 0.314 38.276 38.000 -0.064 0.000 1.387 263 I HN 0.492 nan 8.210 nan 0.000 0.553 264 K N 6.785 127.209 120.400 0.040 0.000 2.298 264 K HA 0.441 4.762 4.320 0.000 0.000 0.280 264 K C -0.732 175.878 176.600 0.016 0.000 1.032 264 K CA -0.430 55.883 56.287 0.044 0.000 0.958 264 K CB 1.003 33.523 32.500 0.032 0.000 0.978 264 K HN 0.513 nan 8.250 nan 0.000 0.472 265 V N 0.821 120.753 119.914 0.030 0.000 3.001 265 V HA 0.223 4.343 4.120 0.000 0.000 0.314 265 V C 1.088 177.199 176.094 0.029 0.000 1.099 265 V CA -0.840 61.472 62.300 0.020 0.000 0.989 265 V CB 1.710 33.550 31.823 0.029 0.000 1.040 265 V HN 1.006 nan 8.190 nan 0.000 0.434 266 Q N 1.692 121.510 119.800 0.031 0.000 2.061 266 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 266 Q C 1.368 177.392 176.000 0.040 0.000 0.984 266 Q CA 2.105 57.932 55.803 0.039 0.000 0.846 266 Q CB -0.073 28.696 28.738 0.052 0.000 0.902 266 Q HN 1.378 nan 8.270 nan 0.000 0.421 267 S N -2.302 113.421 115.700 0.037 0.000 3.368 267 S HA -0.119 4.351 4.470 0.000 0.000 0.632 267 S C 0.174 174.787 174.600 0.021 0.000 2.690 267 S CA 1.802 60.016 58.200 0.023 0.000 3.124 267 S CB -1.629 61.585 63.200 0.023 0.000 0.317 267 S HN 1.634 nan 8.310 nan 0.000 1.617 268 G N -0.201 108.600 108.800 0.001 0.000 2.712 268 G HA2 0.021 3.981 3.960 0.000 0.000 0.683 268 G HA3 0.021 3.981 3.960 0.000 0.000 0.683 268 G C 0.195 175.044 174.900 -0.084 0.000 1.320 268 G CA 0.104 45.192 45.100 -0.020 0.000 0.847 268 G HN 2.145 nan 8.290 nan 0.000 0.553 269 I N -2.891 117.548 120.570 -0.218 0.000 3.736 269 I HA 0.451 4.621 4.170 0.000 0.000 0.338 269 I C 0.299 176.168 176.117 -0.414 0.000 1.558 269 I CA -0.599 60.528 61.300 -0.288 0.000 1.147 269 I CB 0.149 37.966 38.000 -0.305 0.000 1.275 269 I HN 0.413 nan 8.210 nan 0.000 0.454 270 H N 1.949 121.019 119.070 -0.000 0.000 2.492 270 H HA 0.457 5.014 4.556 0.000 0.000 0.264 270 H C 1.081 176.412 175.328 0.007 0.000 1.150 270 H CA 0.245 56.295 56.048 0.004 0.000 0.962 270 H CB 0.437 30.205 29.762 0.010 0.000 1.766 270 H HN 0.602 nan 8.280 nan 0.000 0.589 271 G N 1.791 110.630 108.800 0.065 0.000 2.877 271 G HA2 -0.335 3.625 3.960 0.000 0.000 0.279 271 G HA3 -0.335 3.625 3.960 0.000 0.000 0.279 271 G C 0.381 175.315 174.900 0.057 0.000 1.431 271 G CA -0.047 45.079 45.100 0.043 0.000 0.883 271 G HN 0.616 nan 8.290 nan 0.000 0.547 272 N N -1.541 117.185 118.700 0.042 0.000 2.710 272 N HA -0.247 4.493 4.740 0.000 0.000 0.249 272 N C 1.586 177.146 175.510 0.084 0.000 1.059 272 N CA 1.395 54.491 53.050 0.077 0.000 0.720 272 N CB -1.037 37.523 38.487 0.122 0.000 0.983 272 N HN 1.855 nan 8.380 nan 0.000 0.544 273 A N -0.335 122.509 122.820 0.041 0.000 2.066 273 A HA -0.057 4.263 4.320 0.000 0.000 0.218 273 A C 1.815 179.427 177.584 0.047 0.000 1.157 273 A CA 1.776 53.833 52.037 0.034 0.000 0.670 273 A CB -0.280 18.720 19.000 -0.001 0.000 0.804 273 A HN 0.653 nan 8.150 nan 0.000 0.453 274 T N -2.187 112.406 114.554 0.066 0.000 3.251 274 T HA 0.289 4.639 4.350 0.000 0.000 0.259 274 T C 0.248 175.089 174.700 0.235 0.000 0.998 274 T CA -0.233 61.927 62.100 0.099 0.000 0.905 274 T CB -0.332 68.564 68.868 0.048 0.000 1.067 274 T HN 0.474 nan 8.240 nan 0.000 0.569 275 Q N 2.388 122.316 119.800 0.213 0.000 2.257 275 Q HA 0.436 4.776 4.340 0.000 0.000 0.255 275 Q C 0.242 176.217 176.000 -0.042 0.000 0.920 275 Q CA -0.637 55.242 55.803 0.127 0.000 0.927 275 Q CB 1.180 29.996 28.738 0.131 0.000 1.229 275 Q HN 0.557 nan 8.270 nan 0.000 0.433 276 T N -0.030 114.417 114.554 -0.177 0.000 2.771 276 T HA 0.107 4.457 4.350 0.000 0.000 0.290 276 T C 1.273 175.890 174.700 -0.138 0.000 1.005 276 T CA -0.077 61.926 62.100 -0.161 0.000 0.944 276 T CB 0.650 69.374 68.868 -0.241 0.000 1.147 276 T HN 0.714 nan 8.240 nan 0.000 0.534 277 S N -0.803 114.835 115.700 -0.104 0.000 2.537 277 S HA 0.082 4.552 4.470 0.000 0.000 0.240 277 S C 0.563 175.117 174.600 -0.076 0.000 0.981 277 S CA 0.083 58.243 58.200 -0.067 0.000 0.948 277 S CB -0.851 62.324 63.200 -0.042 0.000 0.759 277 S HN 0.613 nan 8.310 nan 0.000 0.531 278 I N 2.281 122.771 120.570 -0.133 0.000 2.382 278 I HA 0.391 4.561 4.170 0.000 0.000 0.286 278 I C -2.768 173.234 176.117 -0.191 0.000 1.002 278 I CA -2.865 58.368 61.300 -0.111 0.000 1.135 278 I CB 2.063 40.003 38.000 -0.101 0.000 1.288 278 I HN -0.140 nan 8.210 nan 0.000 0.448 279 P HA 0.004 nan 4.420 nan 0.000 0.264 279 P C 0.878 177.977 177.300 -0.336 0.000 1.183 279 P CA 0.921 63.934 63.100 -0.146 0.000 0.763 279 P CB 0.560 32.298 31.700 0.063 0.000 0.807 280 G N 1.006 109.245 108.800 -0.935 0.000 2.234 280 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 280 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 280 G C 0.004 174.223 174.900 -1.134 0.000 0.987 280 G CA -0.032 44.258 45.100 -1.350 0.000 0.625 280 G HN 0.549 nan 8.290 nan 0.000 0.532 281 V N 1.587 120.800 119.914 -1.167 0.000 2.370 281 V HA 0.749 4.869 4.120 0.000 0.000 0.283 281 V C -0.299 175.135 176.094 -1.099 0.000 1.023 281 V CA -0.627 61.078 62.300 -0.992 0.000 0.857 281 V CB 0.949 32.328 31.823 -0.739 0.000 0.985 281 V HN 0.250 nan 8.190 nan 0.000 0.443 282 F N 2.616 122.408 119.950 -0.264 0.000 2.561 282 F HA 0.881 5.408 4.527 0.000 0.000 0.321 282 F C 0.347 176.026 175.800 -0.202 0.000 1.065 282 F CA -0.842 57.040 58.000 -0.196 0.000 0.934 282 F CB 1.974 40.885 39.000 -0.150 0.000 1.215 282 F HN 0.513 nan 8.300 nan 0.000 0.471 283 A N 1.110 123.941 122.820 0.019 0.000 2.386 283 A HA 0.981 5.301 4.320 0.000 0.000 0.311 283 A C -1.259 176.325 177.584 0.001 0.000 1.068 283 A CA -0.443 51.565 52.037 -0.048 0.000 0.743 283 A CB 1.364 20.305 19.000 -0.098 0.000 1.258 283 A HN 1.193 nan 8.150 nan 0.000 0.429 284 A N 0.585 123.401 122.820 -0.007 0.000 2.569 284 A HA 1.007 5.327 4.320 0.000 0.000 0.290 284 A C 0.440 178.037 177.584 0.022 0.000 1.136 284 A CA 0.178 52.219 52.037 0.006 0.000 0.710 284 A CB 0.763 19.758 19.000 -0.009 0.000 1.303 284 A HN 2.908 nan 8.150 nan 0.000 0.413 285 G N 0.296 109.118 108.800 0.037 0.000 2.632 285 G HA2 -0.098 3.862 3.960 0.000 0.000 0.224 285 G HA3 -0.098 3.862 3.960 0.000 0.000 0.224 285 G C 0.013 174.969 174.900 0.093 0.000 1.341 285 G CA 0.593 45.727 45.100 0.057 0.000 0.880 285 G HN 0.856 nan 8.290 nan 0.000 0.566 286 D N -0.761 119.702 120.400 0.105 0.000 2.309 286 D HA 0.035 4.675 4.640 0.000 0.000 0.212 286 D C 2.394 178.841 176.300 0.246 0.000 0.968 286 D CA 1.094 55.196 54.000 0.170 0.000 0.882 286 D CB 0.053 40.934 40.800 0.135 0.000 0.918 286 D HN 0.491 nan 8.370 nan 0.000 0.503 287 V N 0.692 120.696 119.914 0.149 0.000 2.759 287 V HA -0.166 3.954 4.120 0.000 0.000 0.256 287 V C 1.394 177.616 176.094 0.214 0.000 1.080 287 V CA 1.476 63.845 62.300 0.115 0.000 1.101 287 V CB -0.160 31.690 31.823 0.046 0.000 0.698 287 V HN 0.232 nan 8.190 nan 0.000 0.477 288 M N -1.246 118.486 119.600 0.221 0.000 2.416 288 M HA 0.494 4.974 4.480 0.000 0.000 0.337 288 M C -0.341 176.083 176.300 0.207 0.000 1.074 288 M CA -0.235 55.194 55.300 0.215 0.000 0.968 288 M CB 0.311 32.967 32.600 0.094 0.000 1.472 288 M HN 0.136 nan 8.290 nan 0.000 0.539 289 D N 0.997 121.534 120.400 0.228 0.000 2.575 289 D HA 0.220 4.860 4.640 0.000 0.000 0.250 289 D C 0.038 176.264 176.300 -0.123 0.000 1.279 289 D CA -0.321 53.714 54.000 0.059 0.000 0.925 289 D CB 0.794 41.655 40.800 0.102 0.000 1.261 289 D HN 0.411 nan 8.370 nan 0.000 0.567 290 H N 2.854 121.590 119.070 -0.557 0.000 2.594 290 H HA 0.214 4.770 4.556 0.000 0.000 0.279 290 H C 0.257 175.345 175.328 -0.401 0.000 1.042 290 H CA -0.230 55.320 56.048 -0.830 0.000 1.177 290 H CB 0.412 29.258 29.762 -1.527 0.000 1.524 290 H HN 0.282 nan 8.280 nan 0.000 0.537 291 I N 0.117 120.305 120.570 -0.637 0.000 2.962 291 I HA -0.003 4.167 4.170 0.000 0.000 0.246 291 I C 1.788 177.569 176.117 -0.560 0.000 1.091 291 I CA 0.504 61.391 61.300 -0.689 0.000 1.469 291 I CB -0.561 36.837 38.000 -1.002 0.000 1.324 291 I HN -0.001 nan 8.210 nan 0.000 0.461 292 Y N 1.048 121.271 120.300 -0.129 0.000 2.138 292 Y HA 0.066 4.616 4.550 0.000 0.000 0.286 292 Y C 0.595 176.477 175.900 -0.030 0.000 1.115 292 Y CA 0.213 58.273 58.100 -0.066 0.000 1.105 292 Y CB -0.627 37.797 38.460 -0.060 0.000 1.004 292 Y HN -0.055 nan 8.280 nan 0.000 0.494 293 R N 1.201 121.788 120.500 0.144 0.000 3.059 293 R HA -0.160 4.180 4.340 0.000 0.000 0.251 293 R C -1.279 175.076 176.300 0.090 0.000 0.886 293 R CA 0.180 56.340 56.100 0.099 0.000 0.634 293 R CB -1.696 28.645 30.300 0.069 0.000 1.282 293 R HN 0.281 nan 8.270 nan 0.000 0.487 294 Q N -0.448 119.416 119.800 0.107 0.000 2.458 294 Q HA 0.582 4.922 4.340 0.000 0.000 0.282 294 Q C 0.866 176.945 176.000 0.131 0.000 1.106 294 Q CA -0.033 55.833 55.803 0.105 0.000 0.814 294 Q CB 1.580 30.379 28.738 0.101 0.000 1.425 294 Q HN 0.283 nan 8.270 nan 0.000 0.437 295 A N 0.907 123.834 122.820 0.179 0.000 1.902 295 A HA -0.164 4.156 4.320 0.000 0.000 0.217 295 A C 1.681 179.527 177.584 0.436 0.000 1.181 295 A CA 1.710 53.907 52.037 0.267 0.000 0.623 295 A CB -0.380 18.802 19.000 0.304 0.000 0.818 295 A HN 0.613 nan 8.150 nan 0.000 0.443 296 I N 0.458 121.243 120.570 0.359 0.000 2.439 296 I HA -0.143 4.027 4.170 0.000 0.000 0.251 296 I C 2.530 178.674 176.117 0.045 0.000 1.139 296 I CA 2.257 63.633 61.300 0.126 0.000 1.438 296 I CB -0.361 37.534 38.000 -0.175 0.000 1.085 296 I HN 0.488 nan 8.210 nan 0.000 0.427 297 T N -3.298 111.281 114.554 0.042 0.000 2.942 297 T HA -0.030 4.321 4.350 0.000 0.000 0.265 297 T C 1.989 176.704 174.700 0.025 0.000 1.062 297 T CA 1.336 63.427 62.100 -0.014 0.000 1.139 297 T CB -0.608 68.246 68.868 -0.025 0.000 0.883 297 T HN 0.231 nan 8.240 nan 0.000 0.468 298 S N 1.602 117.352 115.700 0.083 0.000 2.387 298 S HA 0.250 4.720 4.470 0.000 0.000 0.226 298 S C 2.580 177.233 174.600 0.088 0.000 1.026 298 S CA 0.730 58.979 58.200 0.082 0.000 0.972 298 S CB -0.648 62.609 63.200 0.095 0.000 0.814 298 S HN 0.749 nan 8.310 nan 0.000 0.477 299 A N 1.644 124.557 122.820 0.155 0.000 1.902 299 A HA 0.091 4.411 4.320 0.000 0.000 0.217 299 A C 2.273 179.891 177.584 0.057 0.000 1.181 299 A CA 1.692 53.837 52.037 0.180 0.000 0.623 299 A CB -1.386 17.849 19.000 0.392 0.000 0.818 299 A HN 0.501 nan 8.150 nan 0.000 0.443 300 G N -0.190 108.614 108.800 0.007 0.000 2.453 300 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 300 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 300 G C 1.784 176.627 174.900 -0.096 0.000 1.201 300 G CA 2.255 47.312 45.100 -0.071 0.000 0.784 300 G HN 0.694 nan 8.290 nan 0.000 0.545 301 T N -0.847 113.670 114.554 -0.062 0.000 2.881 301 T HA 0.045 4.395 4.350 0.000 0.000 0.270 301 T C 2.393 177.051 174.700 -0.070 0.000 1.068 301 T CA 1.620 63.682 62.100 -0.062 0.000 1.131 301 T CB -0.585 68.269 68.868 -0.024 0.000 0.871 301 T HN 0.291 nan 8.240 nan 0.000 0.479 302 G N 0.237 109.007 108.800 -0.049 0.000 2.418 302 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 302 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 302 G C 1.961 176.793 174.900 -0.113 0.000 1.158 302 G CA 0.821 45.894 45.100 -0.045 0.000 0.771 302 G HN 0.646 nan 8.290 nan 0.000 0.545 303 C N 0.621 119.801 119.300 -0.201 0.000 2.429 303 C HA 0.049 4.509 4.460 0.000 0.000 0.277 303 C C 2.961 177.710 174.990 -0.402 0.000 1.262 303 C CA 1.479 60.210 59.018 -0.478 0.000 1.733 303 C CB -0.934 26.393 27.740 -0.688 0.000 2.010 303 C HN 0.473 nan 8.230 nan 0.000 0.483 304 M N 1.304 120.742 119.600 -0.269 0.000 2.117 304 M HA -0.091 4.389 4.480 0.000 0.000 0.262 304 M C 2.574 178.749 176.300 -0.209 0.000 1.065 304 M CA 2.070 57.244 55.300 -0.209 0.000 1.114 304 M CB -0.589 31.925 32.600 -0.145 0.000 1.361 304 M HN 0.542 nan 8.290 nan 0.000 0.408 305 A N 0.584 123.297 122.820 -0.179 0.000 1.908 305 A HA -0.113 4.207 4.320 0.000 0.000 0.218 305 A C 2.391 179.800 177.584 -0.292 0.000 1.181 305 A CA 2.100 54.013 52.037 -0.205 0.000 0.627 305 A CB -0.975 17.974 19.000 -0.086 0.000 0.818 305 A HN 0.506 nan 8.150 nan 0.000 0.445 306 A N -0.121 122.587 122.820 -0.186 0.000 1.845 306 A HA -0.052 4.268 4.320 0.000 0.000 0.215 306 A C 2.151 179.643 177.584 -0.152 0.000 1.195 306 A CA 1.508 53.471 52.037 -0.123 0.000 0.616 306 A CB -0.782 18.217 19.000 -0.002 0.000 0.832 306 A HN 0.473 nan 8.150 nan 0.000 0.443 307 L N -0.465 120.670 121.223 -0.147 0.000 2.129 307 L HA -0.236 4.104 4.340 0.000 0.000 0.212 307 L C 2.032 178.799 176.870 -0.171 0.000 1.087 307 L CA 1.548 56.321 54.840 -0.113 0.000 0.757 307 L CB -0.745 41.249 42.059 -0.108 0.000 0.896 307 L HN 0.334 nan 8.230 nan 0.000 0.434 308 D N 0.017 120.233 120.400 -0.308 0.000 2.123 308 D HA -0.092 4.549 4.640 0.000 0.000 0.200 308 D C 2.257 178.182 176.300 -0.625 0.000 0.976 308 D CA 1.406 55.144 54.000 -0.438 0.000 0.831 308 D CB -0.013 40.429 40.800 -0.595 0.000 0.974 308 D HN 0.273 nan 8.370 nan 0.000 0.469 309 A N 0.710 123.039 122.820 -0.820 0.000 1.930 309 A HA -0.173 4.147 4.320 0.000 0.000 0.217 309 A C 2.073 179.655 177.584 -0.005 0.000 1.175 309 A CA 1.525 53.285 52.037 -0.463 0.000 0.627 309 A CB -0.478 18.366 19.000 -0.261 0.000 0.815 309 A HN 0.253 nan 8.150 nan 0.000 0.443 310 E N -0.106 120.064 120.200 -0.051 0.000 2.051 310 E HA -0.238 4.112 4.350 0.000 0.000 0.192 310 E C 2.259 178.885 176.600 0.043 0.000 0.991 310 E CA 1.161 57.572 56.400 0.019 0.000 0.799 310 E CB -0.210 29.489 29.700 -0.001 0.000 0.748 310 E HN 0.577 nan 8.360 nan 0.000 0.449 311 R N -0.644 119.869 120.500 0.022 0.000 2.127 311 R HA -0.211 4.129 4.340 0.000 0.000 0.238 311 R C 2.267 178.633 176.300 0.110 0.000 1.134 311 R CA 1.633 57.760 56.100 0.046 0.000 0.975 311 R CB -0.334 29.985 30.300 0.030 0.000 0.865 311 R HN 0.333 nan 8.270 nan 0.000 0.447 312 Y N 0.568 120.896 120.300 0.046 0.000 2.206 312 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 312 Y C 1.768 177.735 175.900 0.111 0.000 1.123 312 Y CA 1.358 59.539 58.100 0.135 0.000 1.142 312 Y CB -0.170 38.480 38.460 0.317 0.000 1.006 312 Y HN -0.028 nan 8.280 nan 0.000 0.518 313 L N 0.077 121.388 121.223 0.145 0.000 2.201 313 L HA -0.184 4.156 4.340 0.000 0.000 0.212 313 L C 1.858 178.702 176.870 -0.045 0.000 1.105 313 L CA 1.212 56.067 54.840 0.025 0.000 0.775 313 L CB -0.587 41.555 42.059 0.139 0.000 0.913 313 L HN 0.227 nan 8.230 nan 0.000 0.440 314 D N 0.440 120.829 120.400 -0.018 0.000 2.097 314 D HA -0.146 4.494 4.640 0.000 0.000 0.195 314 D C 2.147 178.413 176.300 -0.056 0.000 0.989 314 D CA 1.547 55.533 54.000 -0.023 0.000 0.827 314 D CB -0.348 40.449 40.800 -0.005 0.000 0.966 314 D HN 0.301 nan 8.370 nan 0.000 0.456 315 G N 0.557 109.301 108.800 -0.092 0.000 2.446 315 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 315 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 315 G C 1.550 176.369 174.900 -0.135 0.000 1.168 315 G CA 0.536 45.569 45.100 -0.112 0.000 0.771 315 G HN 0.196 nan 8.290 nan 0.000 0.551 316 L N 1.236 122.336 121.223 -0.206 0.000 2.131 316 L HA 0.091 4.431 4.340 0.000 0.000 0.210 316 L C 3.163 179.987 176.870 -0.076 0.000 1.092 316 L CA 1.577 56.322 54.840 -0.157 0.000 0.759 316 L CB -0.619 41.330 42.059 -0.184 0.000 0.903 316 L HN 0.288 nan 8.230 nan 0.000 0.435 317 A N -1.190 121.596 122.820 -0.057 0.000 2.119 317 A HA -0.127 4.193 4.320 0.000 0.000 0.217 317 A C 1.787 179.356 177.584 -0.025 0.000 1.153 317 A CA 1.410 53.431 52.037 -0.027 0.000 0.692 317 A CB -0.428 18.564 19.000 -0.014 0.000 0.799 317 A HN 0.375 nan 8.150 nan 0.000 0.458 318 D N -0.387 119.993 120.400 -0.033 0.000 2.271 318 D HA 0.185 4.825 4.640 0.000 0.000 0.206 318 D C 1.932 178.217 176.300 -0.024 0.000 0.967 318 D CA 1.035 55.020 54.000 -0.025 0.000 0.867 318 D CB -0.047 40.738 40.800 -0.026 0.000 0.960 318 D HN 0.390 nan 8.370 nan 0.000 0.509 319 A N 0.208 123.009 122.820 -0.033 0.000 2.169 319 A HA 0.014 4.334 4.320 0.000 0.000 0.212 319 A C 1.178 178.749 177.584 -0.022 0.000 1.153 319 A CA 0.501 52.521 52.037 -0.028 0.000 0.756 319 A CB -0.023 18.955 19.000 -0.036 0.000 0.813 319 A HN 0.049 nan 8.150 nan 0.000 0.471 320 K N 0.000 120.388 120.400 -0.020 0.000 2.780 320 K HA 0.000 4.320 4.320 0.000 0.000 0.191 320 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 320 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543