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 3h04_1_A DATA FIRST_RESID 3 DATA SEQUENCE EIKYKVITKD AFALPYTIIK AKNQPTKGVI VYIHGGGLMF GKANDLSPQY DATA SEQUENCE IDILTEHYDL IQLSYRLLPE VSLDCIIEDV YASFDAIQSQ YSNCPIFTFG DATA SEQUENCE RSSGAYLSLL IARDRDIDGV IDFYGYSRIN TEPFKTTNSY YAKIAQSINE DATA SEQUENCE TMIAQLTSPT PVVQDQIAQR FLIYVYARGT GKWINMINIA DYTDSKYNIA DATA SEQUENCE PDELKTLPPV FIAHCNGDYD VPVEESEHIM NHVPHSTFER VNKNEHDFDR DATA SEQUENCE RPNDEAITIY RKVVDFLNAI TM 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.631 176.600 0.052 0.000 1.382 3 E CA 0.000 56.436 56.400 0.059 0.000 0.976 3 E CB 0.000 29.728 29.700 0.046 0.000 0.812 4 I N 3.107 123.733 120.570 0.094 0.000 2.406 4 I HA 0.339 4.504 4.170 -0.008 0.000 0.290 4 I C -0.351 175.805 176.117 0.065 0.000 0.999 4 I CA -0.756 60.577 61.300 0.054 0.000 1.124 4 I CB 1.539 39.598 38.000 0.098 0.000 1.289 4 I HN 0.163 nan 8.210 nan 0.000 0.441 5 K N 6.153 126.486 120.400 -0.111 0.000 2.172 5 K HA 0.580 4.895 4.320 -0.008 0.000 0.276 5 K C -1.439 174.934 176.600 -0.379 0.000 1.013 5 K CA -0.368 55.842 56.287 -0.129 0.000 0.913 5 K CB 1.269 33.699 32.500 -0.117 0.000 1.055 5 K HN 0.363 nan 8.250 nan 0.000 0.461 6 Y N 0.556 120.619 120.300 -0.395 0.000 2.638 6 Y HA 0.369 4.916 4.550 -0.005 0.000 0.339 6 Y C -0.435 175.178 175.900 -0.479 0.000 1.084 6 Y CA -1.113 56.661 58.100 -0.542 0.000 1.068 6 Y CB 2.173 39.994 38.460 -1.065 0.000 1.294 6 Y HN 0.437 nan 8.280 nan 0.000 0.480 7 K N -0.407 119.932 120.400 -0.102 0.000 2.508 7 K HA 0.850 5.165 4.320 -0.008 0.000 0.260 7 K C -2.149 174.558 176.600 0.178 0.000 0.949 7 K CA -0.983 55.320 56.287 0.027 0.000 0.834 7 K CB 2.376 34.883 32.500 0.011 0.000 1.365 7 K HN 0.325 nan 8.250 nan 0.000 0.437 8 V N 2.429 122.500 119.914 0.263 0.000 2.459 8 V HA 0.337 4.452 4.120 -0.008 0.000 0.295 8 V C -0.483 175.717 176.094 0.175 0.000 1.029 8 V CA -1.022 61.425 62.300 0.245 0.000 0.874 8 V CB 1.450 33.439 31.823 0.275 0.000 0.985 8 V HN 0.666 nan 8.190 nan 0.000 0.438 9 I N 4.485 125.136 120.570 0.134 0.000 2.312 9 I HA 0.258 4.423 4.170 -0.008 0.000 0.291 9 I C 1.084 177.279 176.117 0.129 0.000 1.031 9 I CA 0.079 61.445 61.300 0.110 0.000 1.293 9 I CB 1.253 39.297 38.000 0.074 0.000 1.403 9 I HN 0.847 nan 8.210 nan 0.000 0.484 10 T N 3.722 118.375 114.554 0.164 0.000 2.766 10 T HA 0.160 4.505 4.350 -0.008 0.000 0.295 10 T C 1.331 176.099 174.700 0.114 0.000 1.024 10 T CA -0.465 61.727 62.100 0.153 0.000 1.018 10 T CB 1.119 70.102 68.868 0.191 0.000 1.002 10 T HN 0.424 nan 8.240 nan 0.000 0.532 11 K N 0.928 121.383 120.400 0.092 0.000 2.160 11 K HA -0.123 4.192 4.320 -0.008 0.000 0.206 11 K C 1.575 178.219 176.600 0.073 0.000 1.047 11 K CA 1.747 58.077 56.287 0.071 0.000 0.930 11 K CB -0.493 32.041 32.500 0.056 0.000 0.720 11 K HN 0.879 nan 8.250 nan 0.000 0.450 12 D N -0.606 119.848 120.400 0.089 0.000 2.336 12 D HA 0.097 4.732 4.640 -0.008 0.000 0.228 12 D C 0.291 176.667 176.300 0.126 0.000 1.120 12 D CA 0.566 54.623 54.000 0.095 0.000 0.839 12 D CB 0.087 40.937 40.800 0.084 0.000 0.932 12 D HN 0.049 nan 8.370 nan 0.000 0.509 13 A N -0.577 122.317 122.820 0.123 0.000 2.969 13 A HA -0.217 4.098 4.320 -0.008 0.000 0.252 13 A C -0.127 177.532 177.584 0.126 0.000 1.377 13 A CA 0.323 52.421 52.037 0.101 0.000 0.859 13 A CB -2.861 16.180 19.000 0.069 0.000 1.077 13 A HN 0.460 nan 8.150 nan 0.000 0.671 14 F N 0.243 120.220 119.950 0.044 0.000 2.404 14 F HA 0.613 5.136 4.527 -0.007 0.000 0.339 14 F C 0.600 176.435 175.800 0.057 0.000 1.105 14 F CA -0.022 58.007 58.000 0.047 0.000 1.087 14 F CB 1.136 40.166 39.000 0.050 0.000 1.143 14 F HN 0.643 nan 8.300 nan 0.000 0.491 15 A N 7.401 129.941 122.820 -0.466 0.000 2.354 15 A HA 0.528 4.843 4.320 -0.008 0.000 0.281 15 A C -1.013 176.576 177.584 0.008 0.000 1.174 15 A CA -0.487 51.437 52.037 -0.189 0.000 0.828 15 A CB -0.093 18.769 19.000 -0.229 0.000 1.099 15 A HN 0.812 nan 8.150 nan 0.000 0.516 16 L N 5.793 127.142 121.223 0.210 0.000 2.277 16 L HA 0.355 4.690 4.340 -0.008 0.000 0.284 16 L C -2.087 174.926 176.870 0.237 0.000 1.028 16 L CA -1.973 53.041 54.840 0.289 0.000 0.835 16 L CB 1.812 44.063 42.059 0.320 0.000 1.215 16 L HN 0.530 nan 8.230 nan 0.000 0.425 17 P HA 0.163 nan 4.420 nan 0.000 0.274 17 P C -1.559 175.896 177.300 0.259 0.000 1.231 17 P CA -0.023 63.158 63.100 0.134 0.000 0.790 17 P CB 0.789 32.535 31.700 0.078 0.000 0.951 18 Y N -1.836 118.559 120.300 0.159 0.000 2.562 18 Y HA 0.707 5.253 4.550 -0.006 0.000 0.345 18 Y C -0.754 175.272 175.900 0.209 0.000 1.045 18 Y CA -1.160 57.038 58.100 0.164 0.000 1.028 18 Y CB 1.020 39.564 38.460 0.139 0.000 1.297 18 Y HN 0.445 nan 8.280 nan 0.000 0.463 19 T N 1.254 116.009 114.554 0.336 0.000 2.856 19 T HA 0.774 5.119 4.350 -0.008 0.000 0.283 19 T C -0.854 174.045 174.700 0.331 0.000 1.008 19 T CA -0.649 61.614 62.100 0.272 0.000 0.997 19 T CB 1.263 70.240 68.868 0.180 0.000 0.992 19 T HN 0.736 nan 8.240 nan 0.000 0.454 20 I N 3.048 123.811 120.570 0.322 0.000 2.406 20 I HA 0.424 4.589 4.170 -0.008 0.000 0.290 20 I C -0.558 175.689 176.117 0.218 0.000 0.999 20 I CA -1.116 60.353 61.300 0.283 0.000 1.124 20 I CB 1.749 39.931 38.000 0.303 0.000 1.289 20 I HN 0.582 nan 8.210 nan 0.000 0.441 21 I N 6.757 127.432 120.570 0.175 0.000 2.339 21 I HA 0.245 4.410 4.170 -0.008 0.000 0.290 21 I C 0.092 176.290 176.117 0.135 0.000 0.994 21 I CA -0.793 60.586 61.300 0.131 0.000 1.191 21 I CB 0.965 39.023 38.000 0.097 0.000 1.343 21 I HN 0.357 nan 8.210 nan 0.000 0.458 22 K N 4.719 125.192 120.400 0.122 0.000 2.237 22 K HA 0.426 4.741 4.320 -0.008 0.000 0.270 22 K C -0.004 176.650 176.600 0.090 0.000 1.015 22 K CA -0.407 55.953 56.287 0.121 0.000 0.949 22 K CB 1.069 33.631 32.500 0.103 0.000 0.976 22 K HN 0.678 nan 8.250 nan 0.000 0.472 23 A N 2.890 125.767 122.820 0.094 0.000 2.567 23 A HA -0.057 4.258 4.320 -0.008 0.000 0.240 23 A C 1.178 178.779 177.584 0.029 0.000 1.053 23 A CA 0.376 52.447 52.037 0.057 0.000 0.755 23 A CB 0.015 19.048 19.000 0.055 0.000 0.978 23 A HN 0.714 nan 8.150 nan 0.000 0.507 24 K N 1.360 121.752 120.400 -0.013 0.000 2.057 24 K HA -0.138 4.177 4.320 -0.008 0.000 0.207 24 K C -0.153 176.440 176.600 -0.011 0.000 1.049 24 K CA 1.774 58.047 56.287 -0.024 0.000 0.931 24 K CB -0.130 32.332 32.500 -0.064 0.000 0.714 24 K HN 0.861 nan 8.250 nan 0.000 0.440 25 N N 1.165 119.859 118.700 -0.011 0.000 2.446 25 N HA 0.120 4.855 4.740 -0.008 0.000 0.265 25 N C -1.149 174.424 175.510 0.106 0.000 0.975 25 N CA -0.504 52.585 53.050 0.065 0.000 0.928 25 N CB 1.737 40.300 38.487 0.126 0.000 1.160 25 N HN -0.090 nan 8.380 nan 0.000 0.495 26 Q N 1.830 121.668 119.800 0.064 0.000 2.235 26 Q HA 0.552 4.887 4.340 -0.008 0.000 0.256 26 Q C -2.314 173.705 176.000 0.032 0.000 0.951 26 Q CA -1.662 54.169 55.803 0.047 0.000 0.890 26 Q CB 0.845 29.605 28.738 0.037 0.000 1.279 26 Q HN 0.443 nan 8.270 nan 0.000 0.444 27 P HA 0.382 nan 4.420 nan 0.000 0.281 27 P C -1.054 176.255 177.300 0.014 0.000 1.264 27 P CA -0.662 62.452 63.100 0.022 0.000 0.824 27 P CB 0.664 32.373 31.700 0.014 0.000 1.092 28 T N 0.488 115.062 114.554 0.033 0.000 2.940 28 T HA 0.066 4.411 4.350 -0.008 0.000 0.309 28 T C 1.107 175.776 174.700 -0.051 0.000 1.056 28 T CA -0.226 61.879 62.100 0.009 0.000 1.137 28 T CB 0.613 69.542 68.868 0.101 0.000 0.976 28 T HN 0.314 nan 8.240 nan 0.000 0.547 29 K N 0.813 121.082 120.400 -0.219 0.000 2.365 29 K HA 0.240 4.555 4.320 -0.008 0.000 0.197 29 K C 1.124 177.751 176.600 0.045 0.000 1.042 29 K CA 0.167 56.321 56.287 -0.221 0.000 0.987 29 K CB 0.258 32.424 32.500 -0.556 0.000 0.779 29 K HN 0.858 nan 8.250 nan 0.000 0.484 30 G N 0.029 108.921 108.800 0.155 0.000 2.322 30 G HA2 0.231 4.187 3.960 -0.008 0.000 0.295 30 G HA3 0.231 4.187 3.960 -0.008 0.000 0.295 30 G C -2.130 172.955 174.900 0.309 0.000 1.369 30 G CA -0.704 44.630 45.100 0.390 0.000 0.821 30 G HN -0.085 nan 8.290 nan 0.000 0.536 31 V N 0.356 120.339 119.914 0.115 0.000 2.540 31 V HA 0.777 4.892 4.120 -0.008 0.000 0.302 31 V C -0.647 175.501 176.094 0.089 0.000 1.035 31 V CA -0.961 61.243 62.300 -0.159 0.000 0.873 31 V CB 1.126 32.373 31.823 -0.960 0.000 0.992 31 V HN 0.643 nan 8.190 nan 0.000 0.428 32 I N 7.174 127.813 120.570 0.115 0.000 2.328 32 I HA 0.377 4.542 4.170 -0.008 0.000 0.287 32 I C -0.341 175.875 176.117 0.165 0.000 1.012 32 I CA -0.721 60.687 61.300 0.181 0.000 1.195 32 I CB 1.768 39.848 38.000 0.133 0.000 1.350 32 I HN 0.326 nan 8.210 nan 0.000 0.464 33 V N 7.204 127.229 119.914 0.184 0.000 2.368 33 V HA 0.101 4.216 4.120 -0.008 0.000 0.266 33 V C -0.430 175.787 176.094 0.205 0.000 1.045 33 V CA -0.520 61.886 62.300 0.176 0.000 0.899 33 V CB 0.369 32.324 31.823 0.219 0.000 1.006 33 V HN 0.458 nan 8.190 nan 0.000 0.470 34 Y N 6.649 126.993 120.300 0.073 0.000 2.326 34 Y HA 0.656 5.201 4.550 -0.009 0.000 0.337 34 Y C -0.189 175.687 175.900 -0.040 0.000 1.023 34 Y CA -1.168 56.916 58.100 -0.028 0.000 1.143 34 Y CB 1.043 39.487 38.460 -0.027 0.000 1.183 34 Y HN 0.535 nan 8.280 nan 0.000 0.485 35 I N 7.679 127.686 120.570 -0.939 0.000 2.411 35 I HA 0.207 4.372 4.170 -0.008 0.000 0.284 35 I C -0.519 174.977 176.117 -1.035 0.000 1.012 35 I CA -0.986 59.878 61.300 -0.727 0.000 1.119 35 I CB 1.070 38.843 38.000 -0.379 0.000 1.261 35 I HN 0.762 nan 8.210 nan 0.000 0.448 36 H N 3.935 122.544 119.070 -0.770 0.000 2.671 36 H HA 0.604 5.155 4.556 -0.008 0.000 0.372 36 H C 0.567 175.772 175.328 -0.204 0.000 1.227 36 H CA -0.284 55.489 56.048 -0.459 0.000 1.426 36 H CB 0.602 30.284 29.762 -0.133 0.000 1.480 36 H HN 0.585 nan 8.280 nan 0.000 0.611 37 G N -1.411 107.376 108.800 -0.022 0.000 2.630 37 G HA2 0.433 4.388 3.960 -0.008 0.000 0.223 37 G HA3 0.433 4.388 3.960 -0.008 0.000 0.223 37 G C 0.518 175.333 174.900 -0.141 0.000 1.434 37 G CA -0.949 44.109 45.100 -0.071 0.000 1.057 37 G HN 1.559 nan 8.290 nan 0.000 0.570 38 G N -2.671 105.884 108.800 -0.408 0.000 2.155 38 G HA2 0.356 4.311 3.960 -0.008 0.000 0.135 38 G HA3 0.356 4.311 3.960 -0.008 0.000 0.135 38 G C 1.186 175.554 174.900 -0.887 0.000 1.023 38 G CA 0.702 45.061 45.100 -1.235 0.000 0.688 38 G HN 2.352 nan 8.290 nan 0.000 0.499 39 G N -0.231 108.263 108.800 -0.509 0.000 2.258 39 G HA2 -0.131 3.824 3.960 -0.008 0.000 0.274 39 G HA3 -0.131 3.824 3.960 -0.008 0.000 0.274 39 G C 1.163 176.235 174.900 0.287 0.000 1.021 39 G CA 0.975 45.923 45.100 -0.253 0.000 0.798 39 G HN 1.924 nan 8.290 nan 0.000 0.507 40 L N -4.030 117.290 121.223 0.161 0.000 4.884 40 L HA -0.313 4.023 4.340 -0.008 0.000 0.430 40 L C 2.000 179.015 176.870 0.242 0.000 1.087 40 L CA 1.932 56.908 54.840 0.226 0.000 1.033 40 L CB -1.671 40.498 42.059 0.184 0.000 2.030 40 L HN 0.511 nan 8.230 nan 0.000 0.762 41 M N -1.579 118.158 119.600 0.229 0.000 2.329 41 M HA 0.306 4.781 4.480 -0.008 0.000 0.281 41 M C 0.454 176.971 176.300 0.363 0.000 1.088 41 M CA 0.440 55.929 55.300 0.315 0.000 1.108 41 M CB 0.825 33.706 32.600 0.468 0.000 1.657 41 M HN 0.290 nan 8.290 nan 0.000 0.579 42 F N -1.036 119.018 119.950 0.173 0.000 2.824 42 F HA 0.912 5.434 4.527 -0.008 0.000 0.330 42 F C -0.060 175.832 175.800 0.153 0.000 1.175 42 F CA -0.494 57.598 58.000 0.154 0.000 0.974 42 F CB 0.585 39.700 39.000 0.193 0.000 1.430 42 F HN 0.072 nan 8.300 nan 0.000 0.507 43 G N 1.014 109.923 108.800 0.183 0.000 2.422 43 G HA2 0.378 4.333 3.960 -0.008 0.000 0.607 43 G HA3 0.378 4.333 3.960 -0.008 0.000 0.607 43 G C -1.939 172.809 174.900 -0.255 0.000 1.270 43 G CA -0.554 44.523 45.100 -0.038 0.000 0.992 43 G HN 1.419 nan 8.290 nan 0.000 0.499 44 K N -1.938 118.116 120.400 -0.578 0.000 2.575 44 K HA 0.787 5.102 4.320 -0.008 0.000 0.279 44 K C 0.803 176.986 176.600 -0.696 0.000 0.969 44 K CA -0.026 55.912 56.287 -0.583 0.000 0.868 44 K CB 1.390 33.773 32.500 -0.195 0.000 1.457 44 K HN 1.717 nan 8.250 nan 0.000 0.426 45 A N 1.497 124.089 122.820 -0.380 0.000 1.933 45 A HA -0.159 4.156 4.320 -0.008 0.000 0.218 45 A C 0.965 178.640 177.584 0.151 0.000 1.175 45 A CA 1.686 53.730 52.037 0.011 0.000 0.628 45 A CB -0.916 18.157 19.000 0.120 0.000 0.814 45 A HN 0.840 nan 8.150 nan 0.000 0.444 46 N N 0.730 119.463 118.700 0.054 0.000 3.052 46 N HA 0.046 4.781 4.740 -0.008 0.000 0.302 46 N C -0.501 175.030 175.510 0.034 0.000 1.332 46 N CA 0.420 53.505 53.050 0.058 0.000 1.129 46 N CB 0.104 38.612 38.487 0.035 0.000 1.436 46 N HN 0.530 nan 8.380 nan 0.000 0.536 47 D N -0.752 119.691 120.400 0.072 0.000 2.369 47 D HA 0.051 4.686 4.640 -0.008 0.000 0.211 47 D C 0.221 176.554 176.300 0.056 0.000 1.077 47 D CA -0.342 53.698 54.000 0.066 0.000 0.842 47 D CB 0.128 40.984 40.800 0.094 0.000 0.947 47 D HN 0.249 nan 8.370 nan 0.000 0.509 48 L N 1.457 122.670 121.223 -0.016 0.000 2.331 48 L HA 0.194 4.529 4.340 -0.008 0.000 0.278 48 L C 0.395 177.206 176.870 -0.098 0.000 1.106 48 L CA -0.464 54.346 54.840 -0.050 0.000 0.824 48 L CB 1.144 43.078 42.059 -0.209 0.000 1.142 48 L HN -0.110 nan 8.230 nan 0.000 0.443 49 S N 4.351 119.921 115.700 -0.217 0.000 2.558 49 S HA 0.016 4.481 4.470 -0.008 0.000 0.288 49 S C -1.535 172.858 174.600 -0.345 0.000 1.318 49 S CA -0.994 56.961 58.200 -0.408 0.000 1.056 49 S CB 0.626 63.338 63.200 -0.813 0.000 0.853 49 S HN 0.500 nan 8.310 nan 0.000 0.505 50 P HA -0.187 nan 4.420 nan 0.000 0.217 50 P C 1.258 178.451 177.300 -0.178 0.000 1.151 50 P CA 1.320 64.324 63.100 -0.160 0.000 0.849 50 P CB 0.093 31.721 31.700 -0.120 0.000 0.787 51 Q N -2.245 117.392 119.800 -0.272 0.000 2.124 51 Q HA -0.193 4.142 4.340 -0.008 0.000 0.202 51 Q C 1.964 177.880 176.000 -0.139 0.000 0.977 51 Q CA 1.288 56.964 55.803 -0.211 0.000 0.850 51 Q CB -0.511 28.083 28.738 -0.239 0.000 0.901 51 Q HN 0.346 nan 8.270 nan 0.000 0.429 52 Y N 0.130 120.248 120.300 -0.302 0.000 2.263 52 Y HA -0.098 4.447 4.550 -0.008 0.000 0.292 52 Y C 1.987 177.728 175.900 -0.265 0.000 1.130 52 Y CA 0.212 58.000 58.100 -0.520 0.000 1.179 52 Y CB -0.534 37.408 38.460 -0.864 0.000 0.998 52 Y HN 0.100 nan 8.280 nan 0.000 0.532 53 I N -0.018 120.530 120.570 -0.038 0.000 2.226 53 I HA -0.298 3.867 4.170 -0.008 0.000 0.245 53 I C 1.887 178.000 176.117 -0.007 0.000 1.100 53 I CA 1.541 62.829 61.300 -0.019 0.000 1.374 53 I CB -0.336 37.643 38.000 -0.036 0.000 1.057 53 I HN 0.108 nan 8.210 nan 0.000 0.413 54 D N 1.027 121.411 120.400 -0.025 0.000 2.117 54 D HA -0.150 4.485 4.640 -0.008 0.000 0.197 54 D C 2.234 178.532 176.300 -0.004 0.000 0.987 54 D CA 1.389 55.378 54.000 -0.018 0.000 0.829 54 D CB -0.219 40.564 40.800 -0.028 0.000 0.961 54 D HN 0.338 nan 8.370 nan 0.000 0.460 55 I N 0.462 121.040 120.570 0.013 0.000 2.179 55 I HA -0.239 3.926 4.170 -0.008 0.000 0.242 55 I C 2.401 178.547 176.117 0.048 0.000 1.088 55 I CA 0.790 62.112 61.300 0.038 0.000 1.357 55 I CB -0.112 37.933 38.000 0.076 0.000 1.051 55 I HN -0.025 nan 8.210 nan 0.000 0.409 56 L N -0.043 121.211 121.223 0.051 0.000 2.109 56 L HA -0.128 4.207 4.340 -0.008 0.000 0.207 56 L C 2.378 179.321 176.870 0.121 0.000 1.086 56 L CA 1.688 56.562 54.840 0.057 0.000 0.760 56 L CB -0.759 41.324 42.059 0.040 0.000 0.910 56 L HN 0.407 nan 8.230 nan 0.000 0.437 57 T N -4.708 109.892 114.554 0.076 0.000 3.144 57 T HA 0.070 4.415 4.350 -0.008 0.000 0.249 57 T C 1.258 175.959 174.700 0.001 0.000 1.089 57 T CA -0.165 61.980 62.100 0.075 0.000 0.989 57 T CB 0.067 68.970 68.868 0.058 0.000 0.992 57 T HN 0.269 nan 8.240 nan 0.000 0.540 58 E N 1.329 121.492 120.200 -0.063 0.000 2.070 58 E HA -0.190 4.155 4.350 -0.008 0.000 0.197 58 E C 1.228 177.550 176.600 -0.463 0.000 1.004 58 E CA 1.604 57.829 56.400 -0.292 0.000 0.805 58 E CB -0.125 29.347 29.700 -0.380 0.000 0.744 58 E HN 0.809 nan 8.360 nan 0.000 0.451 59 H N -3.197 115.858 119.070 -0.025 0.000 3.233 59 H HA 0.187 4.738 4.556 -0.009 0.000 0.263 59 H C -0.734 174.315 175.328 -0.465 0.000 1.168 59 H CA -0.393 55.516 56.048 -0.233 0.000 1.159 59 H CB 0.715 30.291 29.762 -0.310 0.000 1.593 59 H HN -0.024 nan 8.280 nan 0.000 0.580 60 Y N 0.822 121.183 120.300 0.102 0.000 2.468 60 Y HA 0.285 4.830 4.550 -0.008 0.000 0.342 60 Y C -0.211 175.732 175.900 0.071 0.000 1.021 60 Y CA -1.436 56.713 58.100 0.081 0.000 1.079 60 Y CB 1.186 39.672 38.460 0.042 0.000 1.226 60 Y HN 0.019 nan 8.280 nan 0.000 0.460 61 D N 1.822 122.348 120.400 0.209 0.000 2.304 61 D HA 0.315 4.950 4.640 -0.008 0.000 0.247 61 D C -1.149 175.235 176.300 0.141 0.000 1.089 61 D CA -0.170 53.928 54.000 0.164 0.000 0.910 61 D CB 1.353 42.261 40.800 0.180 0.000 1.199 61 D HN 0.262 nan 8.370 nan 0.000 0.426 62 L N 2.710 124.018 121.223 0.142 0.000 2.325 62 L HA 0.471 4.806 4.340 -0.008 0.000 0.281 62 L C -1.404 175.563 176.870 0.161 0.000 1.004 62 L CA -0.474 54.453 54.840 0.145 0.000 0.823 62 L CB 1.088 43.224 42.059 0.128 0.000 1.236 62 L HN 0.246 nan 8.230 nan 0.000 0.415 63 I N 4.409 125.078 120.570 0.166 0.000 2.382 63 I HA 0.378 4.543 4.170 -0.008 0.000 0.286 63 I C -0.296 175.964 176.117 0.239 0.000 1.002 63 I CA -0.190 61.225 61.300 0.192 0.000 1.135 63 I CB 1.609 39.671 38.000 0.103 0.000 1.288 63 I HN 0.518 nan 8.210 nan 0.000 0.448 64 Q N 6.418 126.389 119.800 0.284 0.000 2.390 64 Q HA 0.499 4.834 4.340 -0.008 0.000 0.249 64 Q C -0.748 175.426 176.000 0.290 0.000 0.996 64 Q CA -0.943 55.058 55.803 0.330 0.000 0.899 64 Q CB 1.455 30.389 28.738 0.326 0.000 1.216 64 Q HN 0.548 nan 8.270 nan 0.000 0.465 65 L N -0.537 120.822 121.223 0.227 0.000 2.416 65 L HA 0.708 5.043 4.340 -0.008 0.000 0.262 65 L C -0.217 176.799 176.870 0.242 0.000 1.093 65 L CA -0.198 54.778 54.840 0.226 0.000 0.801 65 L CB 1.462 43.610 42.059 0.148 0.000 1.191 65 L HN 0.179 nan 8.230 nan 0.000 0.459 66 S N -0.253 115.594 115.700 0.247 0.000 2.566 66 S HA 0.846 5.312 4.470 -0.008 0.000 0.298 66 S C -1.318 173.421 174.600 0.231 0.000 1.083 66 S CA -0.353 57.952 58.200 0.174 0.000 0.978 66 S CB 1.392 64.682 63.200 0.150 0.000 1.073 66 S HN 0.762 nan 8.310 nan 0.000 0.491 67 Y N -1.142 119.242 120.300 0.141 0.000 2.597 67 Y HA 0.674 5.219 4.550 -0.008 0.000 0.340 67 Y C -0.591 175.338 175.900 0.048 0.000 1.097 67 Y CA -1.513 56.629 58.100 0.069 0.000 1.037 67 Y CB 0.658 39.118 38.460 0.000 0.000 1.305 67 Y HN 0.409 nan 8.280 nan 0.000 0.463 68 R N 1.985 122.548 120.500 0.104 0.000 2.543 68 R HA 0.427 4.762 4.340 -0.008 0.000 0.277 68 R C -0.796 175.568 176.300 0.106 0.000 1.074 68 R CA -0.365 55.715 56.100 -0.034 0.000 1.076 68 R CB 0.495 30.643 30.300 -0.253 0.000 0.993 68 R HN 0.656 nan 8.270 nan 0.000 0.459 69 L N 3.661 124.916 121.223 0.054 0.000 2.379 69 L HA 0.344 4.679 4.340 -0.008 0.000 0.269 69 L C 0.232 177.152 176.870 0.084 0.000 1.084 69 L CA -0.772 54.141 54.840 0.120 0.000 0.802 69 L CB 0.647 42.767 42.059 0.102 0.000 1.175 69 L HN 0.354 nan 8.230 nan 0.000 0.448 70 L N 2.818 124.101 121.223 0.100 0.000 2.467 70 L HA 0.167 4.502 4.340 -0.008 0.000 0.270 70 L C -1.490 175.432 176.870 0.088 0.000 1.205 70 L CA -1.086 53.788 54.840 0.056 0.000 0.828 70 L CB 0.218 42.291 42.059 0.023 0.000 1.101 70 L HN 0.482 nan 8.230 nan 0.000 0.479 71 P HA 0.095 nan 4.420 nan 0.000 0.268 71 P C 0.418 177.720 177.300 0.003 0.000 1.329 71 P CA 0.161 63.273 63.100 0.019 0.000 0.899 71 P CB 0.554 32.269 31.700 0.025 0.000 1.378 72 E N 0.109 120.314 120.200 0.008 0.000 2.274 72 E HA -0.014 4.331 4.350 -0.008 0.000 0.194 72 E C 1.229 177.813 176.600 -0.027 0.000 0.996 72 E CA 0.521 56.917 56.400 -0.006 0.000 0.840 72 E CB -0.206 29.494 29.700 -0.001 0.000 0.772 72 E HN 0.245 nan 8.360 nan 0.000 0.491 73 V N -2.409 117.485 119.914 -0.034 0.000 3.155 73 V HA 0.661 4.777 4.120 -0.008 0.000 0.313 73 V C 0.057 176.123 176.094 -0.047 0.000 1.162 73 V CA -0.842 61.429 62.300 -0.049 0.000 1.048 73 V CB 1.871 33.651 31.823 -0.072 0.000 1.092 73 V HN 0.031 nan 8.190 nan 0.000 0.447 74 S N 0.969 116.636 115.700 -0.055 0.000 2.707 74 S HA 0.442 4.907 4.470 -0.008 0.000 0.276 74 S C 0.811 175.362 174.600 -0.082 0.000 1.179 74 S CA 0.066 58.221 58.200 -0.075 0.000 0.992 74 S CB 1.227 64.386 63.200 -0.069 0.000 1.030 74 S HN 1.317 nan 8.310 nan 0.000 0.554 75 L N 0.677 121.827 121.223 -0.123 0.000 2.191 75 L HA -0.014 4.321 4.340 -0.008 0.000 0.212 75 L C 1.667 178.507 176.870 -0.050 0.000 1.103 75 L CA 1.919 56.691 54.840 -0.112 0.000 0.769 75 L CB -1.101 40.846 42.059 -0.187 0.000 0.908 75 L HN 0.742 nan 8.230 nan 0.000 0.438 76 D N -1.161 119.228 120.400 -0.018 0.000 2.117 76 D HA -0.229 4.406 4.640 -0.008 0.000 0.197 76 D C 2.326 178.598 176.300 -0.047 0.000 0.987 76 D CA 1.527 55.538 54.000 0.018 0.000 0.829 76 D CB -0.517 40.308 40.800 0.041 0.000 0.961 76 D HN 0.536 nan 8.370 nan 0.000 0.460 77 C N 0.665 119.936 119.300 -0.049 0.000 2.429 77 C HA -0.084 4.371 4.460 -0.008 0.000 0.277 77 C C 2.831 177.782 174.990 -0.066 0.000 1.262 77 C CA 0.144 59.128 59.018 -0.056 0.000 1.733 77 C CB -1.219 26.487 27.740 -0.057 0.000 2.010 77 C HN 0.249 nan 8.230 nan 0.000 0.483 78 I N 0.700 121.227 120.570 -0.071 0.000 2.163 78 I HA -0.236 3.929 4.170 -0.008 0.000 0.243 78 I C 2.372 178.374 176.117 -0.191 0.000 1.085 78 I CA 2.010 63.250 61.300 -0.099 0.000 1.347 78 I CB -0.478 37.435 38.000 -0.144 0.000 1.044 78 I HN 0.343 nan 8.210 nan 0.000 0.408 79 I N 0.435 120.861 120.570 -0.242 0.000 2.286 79 I HA -0.272 3.893 4.170 -0.008 0.000 0.248 79 I C 2.445 178.276 176.117 -0.476 0.000 1.115 79 I CA 1.443 62.476 61.300 -0.445 0.000 1.392 79 I CB -0.396 37.324 38.000 -0.466 0.000 1.065 79 I HN 0.259 nan 8.210 nan 0.000 0.418 80 E N 0.703 120.750 120.200 -0.255 0.000 2.077 80 E HA -0.227 4.118 4.350 -0.008 0.000 0.193 80 E C 1.715 178.302 176.600 -0.022 0.000 0.989 80 E CA 1.356 57.678 56.400 -0.130 0.000 0.800 80 E CB -0.027 29.637 29.700 -0.060 0.000 0.746 80 E HN 0.438 nan 8.360 nan 0.000 0.452 81 D N 0.124 120.521 120.400 -0.005 0.000 2.097 81 D HA -0.126 4.509 4.640 -0.008 0.000 0.195 81 D C 2.073 178.445 176.300 0.121 0.000 0.989 81 D CA 0.727 54.778 54.000 0.084 0.000 0.827 81 D CB -0.326 40.544 40.800 0.117 0.000 0.966 81 D HN -0.012 nan 8.370 nan 0.000 0.456 82 V N 0.760 120.714 119.914 0.065 0.000 2.287 82 V HA -0.271 3.844 4.120 -0.008 0.000 0.248 82 V C 2.197 178.458 176.094 0.277 0.000 1.053 82 V CA 1.457 63.824 62.300 0.112 0.000 1.027 82 V CB -0.602 31.197 31.823 -0.039 0.000 0.646 82 V HN 0.192 nan 8.190 nan 0.000 0.447 83 Y N 0.362 120.672 120.300 0.017 0.000 2.314 83 Y HA -0.004 4.541 4.550 -0.009 0.000 0.293 83 Y C 2.489 178.448 175.900 0.097 0.000 1.129 83 Y CA 0.478 58.614 58.100 0.060 0.000 1.201 83 Y CB -1.350 37.115 38.460 0.008 0.000 0.999 83 Y HN 0.220 nan 8.280 nan 0.000 0.541 84 A N -0.743 122.214 122.820 0.228 0.000 1.930 84 A HA -0.133 4.182 4.320 -0.008 0.000 0.217 84 A C 2.482 180.140 177.584 0.124 0.000 1.175 84 A CA 1.887 54.017 52.037 0.156 0.000 0.627 84 A CB -0.795 18.287 19.000 0.137 0.000 0.815 84 A HN 0.366 nan 8.150 nan 0.000 0.443 85 S N -1.087 114.694 115.700 0.134 0.000 2.357 85 S HA -0.064 4.401 4.470 -0.008 0.000 0.221 85 S C 1.660 176.230 174.600 -0.051 0.000 1.031 85 S CA 1.157 59.383 58.200 0.044 0.000 0.982 85 S CB -0.539 62.715 63.200 0.091 0.000 0.853 85 S HN 0.589 nan 8.310 nan 0.000 0.458 86 F N 3.092 123.006 119.950 -0.060 0.000 2.091 86 F HA -0.212 4.310 4.527 -0.007 0.000 0.299 86 F C 1.792 177.533 175.800 -0.099 0.000 1.103 86 F CA 1.704 59.645 58.000 -0.098 0.000 1.228 86 F CB -0.400 38.543 39.000 -0.095 0.000 0.984 86 F HN 0.113 nan 8.300 nan 0.000 0.477 87 D N 0.207 120.580 120.400 -0.046 0.000 2.144 87 D HA -0.097 4.538 4.640 -0.008 0.000 0.200 87 D C 2.378 178.584 176.300 -0.157 0.000 0.978 87 D CA 1.316 55.251 54.000 -0.108 0.000 0.833 87 D CB -0.664 40.153 40.800 0.029 0.000 0.961 87 D HN 0.393 nan 8.370 nan 0.000 0.470 88 A N 0.642 123.392 122.820 -0.117 0.000 1.902 88 A HA -0.120 4.195 4.320 -0.008 0.000 0.217 88 A C 2.321 179.789 177.584 -0.194 0.000 1.181 88 A CA 0.869 52.851 52.037 -0.091 0.000 0.623 88 A CB -0.615 18.389 19.000 0.005 0.000 0.818 88 A HN 0.173 nan 8.150 nan 0.000 0.443 89 I N -0.923 119.425 120.570 -0.370 0.000 2.202 89 I HA -0.266 3.899 4.170 -0.008 0.000 0.242 89 I C 2.736 178.704 176.117 -0.249 0.000 1.091 89 I CA 1.673 62.756 61.300 -0.362 0.000 1.368 89 I CB -0.364 37.347 38.000 -0.481 0.000 1.058 89 I HN 0.462 nan 8.210 nan 0.000 0.410 90 Q N 0.937 120.427 119.800 -0.517 0.000 2.096 90 Q HA -0.249 4.086 4.340 -0.008 0.000 0.204 90 Q C 2.331 178.234 176.000 -0.161 0.000 0.982 90 Q CA 2.568 58.122 55.803 -0.414 0.000 0.850 90 Q CB -0.071 28.309 28.738 -0.596 0.000 0.901 90 Q HN 0.611 nan 8.270 nan 0.000 0.422 91 S N -0.385 115.226 115.700 -0.149 0.000 2.400 91 S HA -0.261 4.204 4.470 -0.008 0.000 0.232 91 S C 1.796 176.345 174.600 -0.086 0.000 1.025 91 S CA 1.433 59.581 58.200 -0.087 0.000 0.993 91 S CB -0.329 62.833 63.200 -0.065 0.000 0.808 91 S HN 0.529 nan 8.310 nan 0.000 0.478 92 Q N -0.429 119.304 119.800 -0.110 0.000 2.472 92 Q HA 0.082 4.417 4.340 -0.008 0.000 0.208 92 Q C -0.490 175.256 176.000 -0.423 0.000 0.958 92 Q CA 0.577 56.244 55.803 -0.226 0.000 0.932 92 Q CB 0.083 28.668 28.738 -0.255 0.000 1.007 92 Q HN 0.795 nan 8.270 nan 0.000 0.508 93 Y N -0.977 119.261 120.300 -0.103 0.000 2.473 93 Y HA 0.276 4.822 4.550 -0.007 0.000 0.345 93 Y C 0.890 176.744 175.900 -0.077 0.000 0.932 93 Y CA -0.487 57.567 58.100 -0.078 0.000 1.124 93 Y CB 0.866 39.274 38.460 -0.086 0.000 1.162 93 Y HN 0.036 nan 8.280 nan 0.000 0.629 94 S N 0.334 116.039 115.700 0.010 0.000 2.368 94 S HA -0.138 4.327 4.470 -0.008 0.000 0.225 94 S C 1.055 175.658 174.600 0.006 0.000 1.030 94 S CA 1.390 59.587 58.200 -0.005 0.000 0.999 94 S CB -0.059 63.127 63.200 -0.025 0.000 0.844 94 S HN 0.545 nan 8.310 nan 0.000 0.459 95 N N 0.188 118.897 118.700 0.015 0.000 2.380 95 N HA 0.270 5.005 4.740 -0.008 0.000 0.255 95 N C -0.704 174.824 175.510 0.029 0.000 1.158 95 N CA -0.102 52.955 53.050 0.012 0.000 0.878 95 N CB 0.330 38.821 38.487 0.005 0.000 1.138 95 N HN 0.296 nan 8.380 nan 0.000 0.509 96 C N 0.556 119.884 119.300 0.047 0.000 2.797 96 C HA 0.611 5.066 4.460 -0.008 0.000 0.306 96 C C -2.541 172.457 174.990 0.012 0.000 1.207 96 C CA -1.721 57.339 59.018 0.069 0.000 1.507 96 C CB 1.057 28.901 27.740 0.172 0.000 2.028 96 C HN 0.162 nan 8.230 nan 0.000 0.475 97 P HA 0.393 nan 4.420 nan 0.000 0.268 97 P C -0.926 176.235 177.300 -0.232 0.000 1.205 97 P CA 0.279 63.302 63.100 -0.127 0.000 0.771 97 P CB 0.375 32.087 31.700 0.020 0.000 0.858 98 I N 2.906 123.177 120.570 -0.499 0.000 2.582 98 I HA 0.525 4.690 4.170 -0.008 0.000 0.292 98 I C -1.406 174.311 176.117 -0.668 0.000 1.066 98 I CA -0.817 60.252 61.300 -0.387 0.000 1.053 98 I CB 1.023 38.932 38.000 -0.152 0.000 1.241 98 I HN 0.152 nan 8.210 nan 0.000 0.421 99 F N 3.326 123.301 119.950 0.041 0.000 2.588 99 F HA 0.587 5.109 4.527 -0.009 0.000 0.314 99 F C 0.069 175.915 175.800 0.077 0.000 1.069 99 F CA -0.705 57.322 58.000 0.044 0.000 0.931 99 F CB 2.342 41.340 39.000 -0.003 0.000 1.260 99 F HN 0.357 nan 8.300 nan 0.000 0.465 100 T N -0.486 114.206 114.554 0.230 0.000 2.824 100 T HA 0.670 5.015 4.350 -0.008 0.000 0.280 100 T C -1.329 173.496 174.700 0.209 0.000 0.995 100 T CA -0.556 61.633 62.100 0.148 0.000 1.009 100 T CB 1.604 70.460 68.868 -0.019 0.000 0.955 100 T HN 0.436 nan 8.240 nan 0.000 0.452 101 F N 2.091 122.036 119.950 -0.009 0.000 2.553 101 F HA 0.737 5.258 4.527 -0.009 0.000 0.335 101 F C -0.297 175.445 175.800 -0.097 0.000 1.148 101 F CA -1.466 56.494 58.000 -0.067 0.000 0.963 101 F CB 1.269 40.249 39.000 -0.033 0.000 1.217 101 F HN 1.018 nan 8.300 nan 0.000 0.441 102 G N 5.439 114.156 108.800 -0.137 0.000 2.533 102 G HA2 0.687 4.642 3.960 -0.008 0.000 0.304 102 G HA3 0.687 4.642 3.960 -0.008 0.000 0.304 102 G C -1.532 173.129 174.900 -0.399 0.000 1.263 102 G CA -1.107 43.740 45.100 -0.422 0.000 0.964 102 G HN 0.613 nan 8.290 nan 0.000 0.479 103 R N 1.075 121.328 120.500 -0.412 0.000 2.534 103 R HA 0.683 5.018 4.340 -0.008 0.000 0.301 103 R C 0.363 176.559 176.300 -0.173 0.000 0.961 103 R CA -0.071 55.816 56.100 -0.355 0.000 0.871 103 R CB 1.783 31.969 30.300 -0.190 0.000 1.170 103 R HN 0.829 nan 8.270 nan 0.000 0.446 104 S N 1.214 116.854 115.700 -0.100 0.000 4.064 104 S HA -0.321 4.144 4.470 -0.008 0.000 0.625 104 S C 1.567 176.189 174.600 0.036 0.000 2.010 104 S CA 1.790 60.137 58.200 0.245 0.000 4.186 104 S CB -1.424 62.043 63.200 0.444 0.000 0.211 104 S HN 0.905 nan 8.310 nan 0.000 0.605 105 S N 1.476 117.213 115.700 0.063 0.000 2.419 105 S HA 0.059 4.524 4.470 -0.008 0.000 0.233 105 S C 2.045 176.555 174.600 -0.150 0.000 1.016 105 S CA 1.726 59.904 58.200 -0.036 0.000 0.974 105 S CB -1.335 61.941 63.200 0.127 0.000 0.786 105 S HN 1.477 nan 8.310 nan 0.000 0.492 106 G N 1.420 110.096 108.800 -0.207 0.000 2.432 106 G HA2 0.082 4.037 3.960 -0.008 0.000 0.219 106 G HA3 0.082 4.037 3.960 -0.008 0.000 0.219 106 G C 1.567 176.300 174.900 -0.278 0.000 1.135 106 G CA 0.667 45.583 45.100 -0.307 0.000 0.767 106 G HN 0.753 nan 8.290 nan 0.000 0.550 107 A N -0.050 122.629 122.820 -0.234 0.000 1.929 107 A HA 0.048 4.363 4.320 -0.008 0.000 0.216 107 A C 2.127 179.613 177.584 -0.164 0.000 1.176 107 A CA 1.521 53.455 52.037 -0.172 0.000 0.628 107 A CB -0.592 18.338 19.000 -0.116 0.000 0.816 107 A HN 0.440 nan 8.150 nan 0.000 0.444 108 Y N 0.917 120.957 120.300 -0.434 0.000 2.097 108 Y HA -0.225 4.320 4.550 -0.008 0.000 0.282 108 Y C 1.890 177.655 175.900 -0.226 0.000 1.152 108 Y CA 1.976 59.824 58.100 -0.421 0.000 1.136 108 Y CB -0.529 37.482 38.460 -0.748 0.000 0.975 108 Y HN 0.218 nan 8.280 nan 0.000 0.498 109 L N -0.785 120.229 121.223 -0.349 0.000 2.079 109 L HA -0.251 4.085 4.340 -0.008 0.000 0.210 109 L C 2.505 179.203 176.870 -0.286 0.000 1.081 109 L CA 1.597 56.201 54.840 -0.392 0.000 0.752 109 L CB -0.780 41.054 42.059 -0.374 0.000 0.896 109 L HN 0.138 nan 8.230 nan 0.000 0.433 110 S N -0.014 115.543 115.700 -0.238 0.000 2.382 110 S HA -0.096 4.369 4.470 -0.008 0.000 0.228 110 S C 1.965 176.460 174.600 -0.174 0.000 1.027 110 S CA 1.123 59.211 58.200 -0.187 0.000 0.991 110 S CB -0.221 62.905 63.200 -0.123 0.000 0.823 110 S HN 0.286 nan 8.310 nan 0.000 0.469 111 L N 0.925 122.054 121.223 -0.157 0.000 2.109 111 L HA 0.008 4.343 4.340 -0.008 0.000 0.207 111 L C 2.134 178.912 176.870 -0.153 0.000 1.086 111 L CA 0.735 55.507 54.840 -0.114 0.000 0.760 111 L CB -0.488 41.543 42.059 -0.046 0.000 0.910 111 L HN 0.273 nan 8.230 nan 0.000 0.437 112 L N -0.437 120.652 121.223 -0.224 0.000 2.042 112 L HA -0.255 4.080 4.340 -0.008 0.000 0.210 112 L C 2.501 179.280 176.870 -0.152 0.000 1.076 112 L CA 1.461 56.204 54.840 -0.161 0.000 0.749 112 L CB -0.487 41.454 42.059 -0.196 0.000 0.893 112 L HN 0.224 nan 8.230 nan 0.000 0.432 113 I N 0.121 120.541 120.570 -0.250 0.000 2.163 113 I HA -0.322 3.843 4.170 -0.008 0.000 0.243 113 I C 2.820 178.659 176.117 -0.464 0.000 1.085 113 I CA 1.325 62.295 61.300 -0.549 0.000 1.347 113 I CB -0.472 37.092 38.000 -0.728 0.000 1.044 113 I HN 0.217 nan 8.210 nan 0.000 0.408 114 A N 0.422 123.058 122.820 -0.306 0.000 1.978 114 A HA -0.265 4.050 4.320 -0.008 0.000 0.220 114 A C 2.445 179.936 177.584 -0.155 0.000 1.170 114 A CA 1.855 53.772 52.037 -0.200 0.000 0.636 114 A CB -0.668 18.270 19.000 -0.103 0.000 0.810 114 A HN 0.403 nan 8.150 nan 0.000 0.448 115 R N -0.822 119.591 120.500 -0.145 0.000 2.093 115 R HA -0.085 4.250 4.340 -0.008 0.000 0.224 115 R C 0.455 176.679 176.300 -0.128 0.000 1.101 115 R CA 1.525 57.563 56.100 -0.105 0.000 0.979 115 R CB -0.068 30.188 30.300 -0.072 0.000 0.877 115 R HN 0.373 nan 8.270 nan 0.000 0.441 116 D N -0.253 120.029 120.400 -0.197 0.000 2.349 116 D HA 0.104 4.739 4.640 -0.008 0.000 0.214 116 D C 0.114 176.258 176.300 -0.260 0.000 1.063 116 D CA 0.330 54.204 54.000 -0.210 0.000 0.847 116 D CB 0.530 41.200 40.800 -0.217 0.000 0.933 116 D HN 0.009 nan 8.370 nan 0.000 0.513 117 R N 0.115 120.448 120.500 -0.279 0.000 2.869 117 R HA 0.359 4.694 4.340 -0.008 0.000 0.263 117 R C -1.056 175.162 176.300 -0.138 0.000 1.066 117 R CA -0.613 55.363 56.100 -0.206 0.000 0.960 117 R CB 0.950 31.079 30.300 -0.286 0.000 1.221 117 R HN -0.159 nan 8.270 nan 0.000 0.474 118 D N 2.152 122.515 120.400 -0.063 0.000 2.427 118 D HA 0.388 5.023 4.640 -0.008 0.000 0.226 118 D C 0.139 176.414 176.300 -0.041 0.000 1.076 118 D CA -0.129 53.840 54.000 -0.053 0.000 0.849 118 D CB 0.950 41.729 40.800 -0.035 0.000 1.052 118 D HN 0.371 nan 8.370 nan 0.000 0.515 119 I N -2.116 118.407 120.570 -0.077 0.000 3.206 119 I HA 0.465 4.630 4.170 -0.008 0.000 0.313 119 I C -0.084 175.942 176.117 -0.151 0.000 1.103 119 I CA -0.828 60.410 61.300 -0.103 0.000 0.985 119 I CB 2.551 40.492 38.000 -0.098 0.000 1.240 119 I HN -0.135 nan 8.210 nan 0.000 0.464 120 D N 1.340 121.554 120.400 -0.310 0.000 2.367 120 D HA 0.311 4.946 4.640 -0.008 0.000 0.207 120 D C 0.578 176.848 176.300 -0.049 0.000 1.034 120 D CA 0.579 54.397 54.000 -0.303 0.000 0.861 120 D CB 1.310 41.755 40.800 -0.592 0.000 0.943 120 D HN 0.841 nan 8.370 nan 0.000 0.515 121 G N -0.164 108.694 108.800 0.098 0.000 2.338 121 G HA2 0.374 4.329 3.960 -0.008 0.000 0.295 121 G HA3 0.374 4.329 3.960 -0.008 0.000 0.295 121 G C -1.896 173.252 174.900 0.413 0.000 1.461 121 G CA -0.571 44.775 45.100 0.410 0.000 0.817 121 G HN -0.055 nan 8.290 nan 0.000 0.556 122 V N 0.424 120.563 119.914 0.375 0.000 2.709 122 V HA 0.584 4.699 4.120 -0.008 0.000 0.308 122 V C -0.429 175.765 176.094 0.168 0.000 1.062 122 V CA -0.613 61.822 62.300 0.225 0.000 0.901 122 V CB 1.790 33.685 31.823 0.120 0.000 1.003 122 V HN 0.685 nan 8.190 nan 0.000 0.425 123 I N 3.577 124.202 120.570 0.091 0.000 2.330 123 I HA 0.447 4.612 4.170 -0.008 0.000 0.289 123 I C -0.805 175.390 176.117 0.129 0.000 1.001 123 I CA -0.147 61.142 61.300 -0.019 0.000 1.193 123 I CB 1.515 39.288 38.000 -0.379 0.000 1.345 123 I HN 0.555 nan 8.210 nan 0.000 0.461 124 D N 7.175 127.690 120.400 0.192 0.000 2.461 124 D HA 0.289 4.924 4.640 -0.008 0.000 0.240 124 D C -1.243 175.251 176.300 0.324 0.000 1.094 124 D CA -0.365 53.738 54.000 0.171 0.000 0.868 124 D CB 0.587 41.449 40.800 0.104 0.000 1.062 124 D HN 0.029 nan 8.370 nan 0.000 0.530 125 F N 5.118 124.986 119.950 -0.137 0.000 2.371 125 F HA 0.194 4.717 4.527 -0.008 0.000 0.363 125 F C 0.118 175.382 175.800 -0.894 0.000 1.122 125 F CA -1.166 56.567 58.000 -0.445 0.000 1.129 125 F CB -0.248 38.357 39.000 -0.658 0.000 1.173 125 F HN 0.332 nan 8.300 nan 0.000 0.489 126 Y N 0.383 120.686 120.300 0.006 0.000 3.225 126 Y HA -0.215 4.330 4.550 -0.008 0.000 0.211 126 Y C 0.514 176.389 175.900 -0.042 0.000 1.223 126 Y CA -0.132 57.730 58.100 -0.397 0.000 1.284 126 Y CB -1.989 36.182 38.460 -0.481 0.000 1.367 126 Y HN 0.532 nan 8.280 nan 0.000 0.566 127 G N -0.012 108.855 108.800 0.112 0.000 2.857 127 G HA2 0.723 4.679 3.960 -0.008 0.000 0.217 127 G HA3 0.723 4.679 3.960 -0.008 0.000 0.217 127 G C -0.861 174.283 174.900 0.407 0.000 1.357 127 G CA -0.655 44.547 45.100 0.170 0.000 1.033 127 G HN 0.854 nan 8.290 nan 0.000 0.571 128 Y N -3.416 117.062 120.300 0.296 0.000 2.641 128 Y HA 0.552 5.097 4.550 -0.008 0.000 0.333 128 Y C 0.345 176.478 175.900 0.389 0.000 1.174 128 Y CA -0.539 57.758 58.100 0.329 0.000 1.057 128 Y CB 1.343 40.038 38.460 0.393 0.000 1.322 128 Y HN 0.539 nan 8.280 nan 0.000 0.457 129 S N 0.017 116.035 115.700 0.529 0.000 2.559 129 S HA 0.432 4.897 4.470 -0.008 0.000 0.226 129 S C -0.092 174.848 174.600 0.567 0.000 1.000 129 S CA -0.204 58.281 58.200 0.475 0.000 0.948 129 S CB -0.219 63.185 63.200 0.340 0.000 0.870 129 S HN 0.838 nan 8.310 nan 0.000 0.497 130 R N 0.123 120.983 120.500 0.601 0.000 2.680 130 R HA 0.558 4.894 4.340 -0.008 0.000 0.269 130 R C 0.165 176.722 176.300 0.430 0.000 1.026 130 R CA -0.807 55.572 56.100 0.466 0.000 0.889 130 R CB 0.630 31.097 30.300 0.277 0.000 1.241 130 R HN 0.198 nan 8.270 nan 0.000 0.463 131 I N -2.638 118.147 120.570 0.358 0.000 3.854 131 I HA 0.277 4.442 4.170 -0.008 0.000 0.312 131 I C 0.331 176.701 176.117 0.422 0.000 1.273 131 I CA -0.170 61.365 61.300 0.391 0.000 1.298 131 I CB 0.192 38.289 38.000 0.162 0.000 1.071 131 I HN 0.449 nan 8.210 nan 0.000 0.428 132 N N 3.430 122.342 118.700 0.352 0.000 2.895 132 N HA 0.156 4.891 4.740 -0.008 0.000 0.277 132 N C -0.878 174.735 175.510 0.170 0.000 1.185 132 N CA 0.271 53.529 53.050 0.346 0.000 1.106 132 N CB -0.251 38.388 38.487 0.254 0.000 1.422 132 N HN 0.468 nan 8.380 nan 0.000 0.521 133 T N -1.309 113.306 114.554 0.102 0.000 2.900 133 T HA 0.235 4.580 4.350 -0.008 0.000 0.303 133 T C 0.786 175.426 174.700 -0.100 0.000 1.142 133 T CA -0.711 61.338 62.100 -0.085 0.000 1.007 133 T CB 1.719 70.414 68.868 -0.288 0.000 1.156 133 T HN -0.014 nan 8.240 nan 0.000 0.490 134 E N 0.930 121.065 120.200 -0.109 0.000 2.072 134 E HA 0.044 4.389 4.350 -0.008 0.000 0.191 134 E C -1.039 175.509 176.600 -0.087 0.000 0.985 134 E CA 1.100 57.461 56.400 -0.065 0.000 0.801 134 E CB -1.299 28.371 29.700 -0.050 0.000 0.750 134 E HN 0.509 nan 8.360 nan 0.000 0.452 135 P HA -0.121 nan 4.420 nan 0.000 0.219 135 P C 0.588 177.871 177.300 -0.028 0.000 1.146 135 P CA 1.038 64.036 63.100 -0.170 0.000 0.808 135 P CB -0.030 31.477 31.700 -0.323 0.000 0.779 136 F N -0.502 119.400 119.950 -0.079 0.000 2.569 136 F HA 0.110 4.632 4.527 -0.008 0.000 0.295 136 F C 1.951 177.764 175.800 0.022 0.000 1.115 136 F CA 0.477 58.452 58.000 -0.041 0.000 1.450 136 F CB -0.923 38.099 39.000 0.036 0.000 1.107 136 F HN -0.084 nan 8.300 nan 0.000 0.563 137 K N -0.218 120.265 120.400 0.140 0.000 2.137 137 K HA 0.004 4.319 4.320 -0.008 0.000 0.202 137 K C 1.122 177.731 176.600 0.015 0.000 1.052 137 K CA 1.183 57.486 56.287 0.027 0.000 0.961 137 K CB -0.172 32.329 32.500 0.002 0.000 0.741 137 K HN 0.277 nan 8.250 nan 0.000 0.452 138 T N -1.443 113.123 114.554 0.020 0.000 2.897 138 T HA 0.185 4.530 4.350 -0.008 0.000 0.278 138 T C 0.327 175.030 174.700 0.005 0.000 0.981 138 T CA -0.852 61.250 62.100 0.003 0.000 0.973 138 T CB 1.467 70.333 68.868 -0.003 0.000 1.092 138 T HN -0.190 nan 8.240 nan 0.000 0.543 139 T N 3.217 117.765 114.554 -0.009 0.000 2.908 139 T HA 0.104 4.449 4.350 -0.008 0.000 0.301 139 T C 0.380 175.091 174.700 0.019 0.000 1.019 139 T CA -0.099 61.995 62.100 -0.010 0.000 1.152 139 T CB -0.275 68.581 68.868 -0.020 0.000 0.966 139 T HN 0.641 nan 8.240 nan 0.000 0.540 140 N N 2.377 121.108 118.700 0.052 0.000 2.414 140 N HA 0.104 4.839 4.740 -0.008 0.000 0.256 140 N C 1.129 176.700 175.510 0.101 0.000 1.029 140 N CA -0.126 52.990 53.050 0.110 0.000 0.948 140 N CB 1.102 39.728 38.487 0.231 0.000 1.102 140 N HN 0.416 nan 8.380 nan 0.000 0.496 141 S N 3.137 118.875 115.700 0.063 0.000 2.380 141 S HA -0.223 4.242 4.470 -0.008 0.000 0.229 141 S C 1.441 176.043 174.600 0.002 0.000 1.043 141 S CA 1.205 59.422 58.200 0.029 0.000 1.038 141 S CB -0.499 62.718 63.200 0.029 0.000 0.872 141 S HN 0.775 nan 8.310 nan 0.000 0.456 142 Y N 0.452 120.661 120.300 -0.152 0.000 2.224 142 Y HA -0.199 4.346 4.550 -0.008 0.000 0.289 142 Y C 1.678 177.360 175.900 -0.363 0.000 1.146 142 Y CA 1.517 59.415 58.100 -0.336 0.000 1.182 142 Y CB -0.219 37.932 38.460 -0.515 0.000 0.983 142 Y HN 0.284 nan 8.280 nan 0.000 0.524 143 Y N -1.002 119.327 120.300 0.049 0.000 2.500 143 Y HA 0.225 4.771 4.550 -0.008 0.000 0.270 143 Y C 2.320 178.173 175.900 -0.079 0.000 1.134 143 Y CA 0.198 58.281 58.100 -0.028 0.000 1.293 143 Y CB -0.791 37.672 38.460 0.004 0.000 1.063 143 Y HN 0.200 nan 8.280 nan 0.000 0.534 144 A N 0.676 123.521 122.820 0.042 0.000 1.908 144 A HA -0.214 4.101 4.320 -0.008 0.000 0.218 144 A C 2.267 179.840 177.584 -0.018 0.000 1.181 144 A CA 1.739 53.776 52.037 -0.001 0.000 0.627 144 A CB -0.367 18.623 19.000 -0.016 0.000 0.818 144 A HN 0.330 nan 8.150 nan 0.000 0.445 145 K N -0.492 119.878 120.400 -0.049 0.000 2.002 145 K HA -0.051 4.264 4.320 -0.008 0.000 0.209 145 K C 1.907 178.494 176.600 -0.023 0.000 1.048 145 K CA 1.527 57.785 56.287 -0.047 0.000 0.930 145 K CB -0.398 32.053 32.500 -0.080 0.000 0.714 145 K HN 0.525 nan 8.250 nan 0.000 0.438 146 I N 1.136 121.695 120.570 -0.018 0.000 2.226 146 I HA -0.256 3.909 4.170 -0.008 0.000 0.245 146 I C 2.569 178.712 176.117 0.044 0.000 1.100 146 I CA 0.980 62.288 61.300 0.014 0.000 1.374 146 I CB -0.513 37.511 38.000 0.039 0.000 1.057 146 I HN 0.149 nan 8.210 nan 0.000 0.413 147 A N 0.341 123.197 122.820 0.060 0.000 1.908 147 A HA -0.266 4.049 4.320 -0.008 0.000 0.218 147 A C 2.177 179.829 177.584 0.113 0.000 1.181 147 A CA 1.591 53.688 52.037 0.100 0.000 0.627 147 A CB -0.642 18.354 19.000 -0.007 0.000 0.818 147 A HN 0.495 nan 8.150 nan 0.000 0.445 148 Q N -0.113 119.715 119.800 0.047 0.000 2.436 148 Q HA -0.023 4.312 4.340 -0.008 0.000 0.209 148 Q C 1.545 177.567 176.000 0.037 0.000 0.965 148 Q CA 1.171 56.998 55.803 0.040 0.000 0.910 148 Q CB 0.018 28.762 28.738 0.009 0.000 0.980 148 Q HN 0.685 nan 8.270 nan 0.000 0.491 149 S N 0.178 115.897 115.700 0.031 0.000 2.535 149 S HA 0.156 4.621 4.470 -0.008 0.000 0.214 149 S C 0.875 175.479 174.600 0.007 0.000 0.980 149 S CA -0.197 58.011 58.200 0.012 0.000 0.907 149 S CB 0.100 63.300 63.200 0.000 0.000 0.790 149 S HN 0.352 nan 8.310 nan 0.000 0.510 150 I N 0.330 120.913 120.570 0.022 0.000 3.217 150 I HA 0.705 4.870 4.170 -0.008 0.000 0.308 150 I C -0.765 175.345 176.117 -0.012 0.000 1.091 150 I CA -1.242 60.048 61.300 -0.017 0.000 1.013 150 I CB 1.525 39.492 38.000 -0.055 0.000 1.250 150 I HN 0.034 nan 8.210 nan 0.000 0.496 151 N N -0.572 118.080 118.700 -0.080 0.000 2.761 151 N HA 0.290 5.025 4.740 -0.008 0.000 0.283 151 N C -0.207 175.164 175.510 -0.231 0.000 1.377 151 N CA -0.832 52.167 53.050 -0.084 0.000 0.791 151 N CB 0.888 39.345 38.487 -0.049 0.000 1.540 151 N HN 0.631 nan 8.380 nan 0.000 0.539 152 E N -1.101 118.985 120.200 -0.189 0.000 2.274 152 E HA -0.074 4.271 4.350 -0.008 0.000 0.194 152 E C 0.587 177.078 176.600 -0.182 0.000 0.996 152 E CA 1.250 57.502 56.400 -0.247 0.000 0.840 152 E CB -0.128 29.516 29.700 -0.094 0.000 0.772 152 E HN 0.628 nan 8.360 nan 0.000 0.491 153 T N 0.861 115.341 114.554 -0.124 0.000 2.809 153 T HA -0.075 4.270 4.350 -0.008 0.000 0.260 153 T C 1.898 176.532 174.700 -0.110 0.000 1.039 153 T CA 0.762 62.806 62.100 -0.093 0.000 1.141 153 T CB -0.065 68.765 68.868 -0.062 0.000 0.869 153 T HN 0.103 nan 8.240 nan 0.000 0.437 154 M N 0.758 120.285 119.600 -0.122 0.000 2.088 154 M HA -0.124 4.351 4.480 -0.008 0.000 0.256 154 M C 2.089 178.294 176.300 -0.159 0.000 1.071 154 M CA 1.629 56.854 55.300 -0.125 0.000 1.097 154 M CB -0.564 31.962 32.600 -0.123 0.000 1.315 154 M HN 0.186 nan 8.290 nan 0.000 0.406 155 I N 0.167 120.591 120.570 -0.243 0.000 2.315 155 I HA -0.166 3.999 4.170 -0.008 0.000 0.248 155 I C 2.698 178.716 176.117 -0.164 0.000 1.117 155 I CA 1.463 62.604 61.300 -0.265 0.000 1.404 155 I CB -1.862 35.829 38.000 -0.514 0.000 1.071 155 I HN 0.226 nan 8.210 nan 0.000 0.419 156 A N 0.234 122.968 122.820 -0.142 0.000 1.969 156 A HA -0.159 4.156 4.320 -0.008 0.000 0.218 156 A C 2.010 179.559 177.584 -0.059 0.000 1.169 156 A CA 1.033 53.021 52.037 -0.082 0.000 0.635 156 A CB -0.399 18.560 19.000 -0.068 0.000 0.810 156 A HN 0.391 nan 8.150 nan 0.000 0.445 157 Q N -0.506 119.255 119.800 -0.066 0.000 2.482 157 Q HA 0.161 4.496 4.340 -0.008 0.000 0.209 157 Q C 1.336 177.311 176.000 -0.041 0.000 0.961 157 Q CA 0.474 56.250 55.803 -0.046 0.000 0.945 157 Q CB -0.096 28.614 28.738 -0.045 0.000 1.012 157 Q HN 0.711 nan 8.270 nan 0.000 0.515 158 L N 0.395 121.588 121.223 -0.051 0.000 2.607 158 L HA 0.074 4.409 4.340 -0.008 0.000 0.228 158 L C 1.094 177.961 176.870 -0.006 0.000 1.123 158 L CA 0.118 54.936 54.840 -0.037 0.000 0.890 158 L CB 0.053 42.072 42.059 -0.066 0.000 1.103 158 L HN 0.084 nan 8.230 nan 0.000 0.468 159 T N -3.568 110.983 114.554 -0.005 0.000 2.847 159 T HA 0.341 4.686 4.350 -0.008 0.000 0.279 159 T C 0.147 174.857 174.700 0.017 0.000 0.984 159 T CA -0.535 61.574 62.100 0.014 0.000 0.988 159 T CB 2.152 71.026 68.868 0.010 0.000 1.040 159 T HN -0.024 nan 8.240 nan 0.000 0.528 160 S N 0.778 116.495 115.700 0.027 0.000 2.549 160 S HA 0.523 4.988 4.470 -0.008 0.000 0.297 160 S C -1.623 172.993 174.600 0.026 0.000 1.115 160 S CA -1.947 56.271 58.200 0.031 0.000 1.059 160 S CB 1.042 64.269 63.200 0.045 0.000 1.046 160 S HN 0.695 nan 8.310 nan 0.000 0.506 161 P HA 0.112 nan 4.420 nan 0.000 0.229 161 P C 0.318 177.637 177.300 0.033 0.000 1.160 161 P CA 0.627 63.742 63.100 0.024 0.000 0.777 161 P CB -0.219 31.494 31.700 0.023 0.000 0.814 162 T N -4.882 109.699 114.554 0.046 0.000 2.883 162 T HA 0.598 4.943 4.350 -0.008 0.000 0.296 162 T C -3.287 171.449 174.700 0.061 0.000 1.117 162 T CA -2.597 59.538 62.100 0.059 0.000 1.006 162 T CB 1.683 70.604 68.868 0.089 0.000 1.191 162 T HN -0.327 nan 8.240 nan 0.000 0.508 163 P HA 0.391 nan 4.420 nan 0.000 0.269 163 P C -0.543 176.793 177.300 0.059 0.000 1.215 163 P CA -0.474 62.611 63.100 -0.025 0.000 0.780 163 P CB 0.512 32.087 31.700 -0.209 0.000 0.898 164 V N -0.177 119.766 119.914 0.049 0.000 3.001 164 V HA 0.521 4.636 4.120 -0.008 0.000 0.314 164 V C 0.666 176.806 176.094 0.076 0.000 1.099 164 V CA -0.642 61.728 62.300 0.116 0.000 0.989 164 V CB 1.816 33.693 31.823 0.089 0.000 1.040 164 V HN 0.382 nan 8.190 nan 0.000 0.434 165 V N -0.605 119.378 119.914 0.114 0.000 3.578 165 V HA 0.430 4.545 4.120 -0.008 0.000 0.290 165 V C 0.222 176.292 176.094 -0.040 0.000 1.376 165 V CA 1.046 63.364 62.300 0.030 0.000 1.083 165 V CB -1.060 30.826 31.823 0.104 0.000 0.911 165 V HN 1.214 nan 8.190 nan 0.000 0.433 166 Q N -1.439 118.360 119.800 -0.002 0.000 2.575 166 Q HA 0.425 4.760 4.340 -0.008 0.000 0.290 166 Q C -1.883 174.141 176.000 0.039 0.000 0.963 166 Q CA -0.999 54.789 55.803 -0.025 0.000 0.783 166 Q CB 1.036 29.747 28.738 -0.045 0.000 1.467 166 Q HN 0.129 nan 8.270 nan 0.000 0.402 167 D N 2.544 122.984 120.400 0.067 0.000 2.531 167 D HA -0.092 4.543 4.640 -0.008 0.000 0.239 167 D C 0.656 177.000 176.300 0.074 0.000 1.144 167 D CA 0.494 54.557 54.000 0.106 0.000 0.869 167 D CB 0.882 41.770 40.800 0.146 0.000 1.160 167 D HN 0.620 nan 8.370 nan 0.000 0.484 168 Q N 2.225 122.068 119.800 0.071 0.000 2.408 168 Q HA 0.050 4.385 4.340 -0.008 0.000 0.205 168 Q C 0.041 176.070 176.000 0.048 0.000 0.919 168 Q CA 0.293 56.129 55.803 0.055 0.000 0.932 168 Q CB 0.421 29.190 28.738 0.052 0.000 1.058 168 Q HN 0.458 nan 8.270 nan 0.000 0.517 169 I N 0.015 120.618 120.570 0.055 0.000 2.722 169 I HA 0.499 4.664 4.170 -0.008 0.000 0.295 169 I C 0.673 176.829 176.117 0.064 0.000 1.161 169 I CA -0.348 60.979 61.300 0.045 0.000 1.032 169 I CB 1.936 39.952 38.000 0.027 0.000 1.244 169 I HN -0.038 nan 8.210 nan 0.000 0.421 170 A N 5.461 128.319 122.820 0.063 0.000 1.948 170 A HA -0.177 4.138 4.320 -0.008 0.000 0.220 170 A C 1.371 179.030 177.584 0.125 0.000 1.177 170 A CA 2.007 54.099 52.037 0.092 0.000 0.636 170 A CB -0.523 18.523 19.000 0.078 0.000 0.815 170 A HN 0.770 nan 8.150 nan 0.000 0.449 171 Q N -0.501 119.334 119.800 0.058 0.000 2.212 171 Q HA 0.150 4.485 4.340 -0.008 0.000 0.213 171 Q C 1.301 177.209 176.000 -0.153 0.000 0.874 171 Q CA 0.191 55.980 55.803 -0.024 0.000 0.965 171 Q CB -0.351 28.329 28.738 -0.095 0.000 1.074 171 Q HN 0.737 nan 8.270 nan 0.000 0.473 172 R N 0.893 121.387 120.500 -0.011 0.000 2.127 172 R HA -0.159 4.176 4.340 -0.008 0.000 0.238 172 R C 1.786 178.045 176.300 -0.068 0.000 1.134 172 R CA 1.615 57.717 56.100 0.004 0.000 0.975 172 R CB -0.497 29.878 30.300 0.125 0.000 0.865 172 R HN 0.406 nan 8.270 nan 0.000 0.447 173 F N 0.011 119.816 119.950 -0.241 0.000 2.307 173 F HA -0.117 4.405 4.527 -0.008 0.000 0.301 173 F C 1.289 176.942 175.800 -0.245 0.000 1.076 173 F CA 0.897 58.506 58.000 -0.652 0.000 1.383 173 F CB -0.425 37.860 39.000 -1.192 0.000 1.055 173 F HN -0.036 nan 8.300 nan 0.000 0.526 174 L N 0.381 121.035 121.223 -0.948 0.000 2.265 174 L HA -0.153 4.182 4.340 -0.008 0.000 0.215 174 L C 2.472 179.245 176.870 -0.161 0.000 1.117 174 L CA 0.859 55.356 54.840 -0.571 0.000 0.782 174 L CB -0.635 41.117 42.059 -0.510 0.000 0.914 174 L HN 0.256 nan 8.230 nan 0.000 0.441 175 I N -1.260 119.270 120.570 -0.067 0.000 2.264 175 I HA -0.352 3.813 4.170 -0.008 0.000 0.248 175 I C 2.515 178.757 176.117 0.209 0.000 1.111 175 I CA 1.551 62.902 61.300 0.085 0.000 1.382 175 I CB -0.359 37.712 38.000 0.120 0.000 1.060 175 I HN 0.221 nan 8.210 nan 0.000 0.418 176 Y N 1.022 121.395 120.300 0.122 0.000 2.220 176 Y HA -0.141 4.405 4.550 -0.008 0.000 0.291 176 Y C 2.396 178.259 175.900 -0.062 0.000 1.129 176 Y CA 1.251 59.440 58.100 0.148 0.000 1.161 176 Y CB -0.354 38.312 38.460 0.344 0.000 0.997 176 Y HN -0.158 nan 8.280 nan 0.000 0.522 177 V N 0.052 119.878 119.914 -0.147 0.000 2.332 177 V HA -0.330 3.785 4.120 -0.008 0.000 0.248 177 V C 2.105 178.100 176.094 -0.165 0.000 1.055 177 V CA 2.347 64.489 62.300 -0.262 0.000 1.038 177 V CB -1.072 30.794 31.823 0.071 0.000 0.651 177 V HN 0.612 nan 8.190 nan 0.000 0.450 178 Y N 1.208 121.416 120.300 -0.153 0.000 2.145 178 Y HA -0.205 4.340 4.550 -0.008 0.000 0.286 178 Y C 2.368 178.206 175.900 -0.103 0.000 1.145 178 Y CA 1.622 59.664 58.100 -0.097 0.000 1.148 178 Y CB -0.671 37.748 38.460 -0.068 0.000 0.981 178 Y HN 0.149 nan 8.280 nan 0.000 0.507 179 A N 0.927 123.708 122.820 -0.065 0.000 1.865 179 A HA -0.211 4.104 4.320 -0.008 0.000 0.217 179 A C 2.278 179.735 177.584 -0.211 0.000 1.191 179 A CA 1.966 53.948 52.037 -0.092 0.000 0.623 179 A CB -0.576 18.516 19.000 0.153 0.000 0.826 179 A HN 0.408 nan 8.150 nan 0.000 0.444 180 R N -0.698 119.543 120.500 -0.432 0.000 2.081 180 R HA -0.097 4.238 4.340 -0.008 0.000 0.235 180 R C 2.293 178.495 176.300 -0.163 0.000 1.131 180 R CA 1.348 57.213 56.100 -0.391 0.000 0.960 180 R CB -1.597 28.264 30.300 -0.731 0.000 0.856 180 R HN 0.535 nan 8.270 nan 0.000 0.436 181 G N 0.182 108.891 108.800 -0.153 0.000 2.598 181 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.215 181 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.215 181 G C 1.094 175.907 174.900 -0.144 0.000 1.131 181 G CA 1.242 46.309 45.100 -0.055 0.000 0.785 181 G HN 0.488 nan 8.290 nan 0.000 0.539 182 T N -4.015 110.380 114.554 -0.265 0.000 3.044 182 T HA 0.405 4.750 4.350 -0.008 0.000 0.260 182 T C 1.697 176.294 174.700 -0.171 0.000 1.019 182 T CA 0.872 62.807 62.100 -0.274 0.000 0.921 182 T CB 0.466 69.027 68.868 -0.512 0.000 1.053 182 T HN 1.137 nan 8.240 nan 0.000 0.533 183 G N 2.168 110.894 108.800 -0.125 0.000 2.179 183 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.257 183 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.257 183 G C 0.477 175.346 174.900 -0.051 0.000 1.010 183 G CA 0.514 45.578 45.100 -0.059 0.000 0.736 183 G HN 0.589 nan 8.290 nan 0.000 0.513 184 K N -1.510 118.846 120.400 -0.073 0.000 2.410 184 K HA 0.209 4.524 4.320 -0.008 0.000 0.200 184 K C 1.669 178.279 176.600 0.016 0.000 1.023 184 K CA -0.212 56.047 56.287 -0.046 0.000 1.149 184 K CB 0.056 32.516 32.500 -0.068 0.000 0.859 184 K HN 0.464 nan 8.250 nan 0.000 0.514 185 W N 1.500 122.711 121.300 -0.149 0.000 2.358 185 W HA -0.163 4.492 4.660 -0.009 0.000 0.303 185 W C 1.236 177.668 176.519 -0.145 0.000 1.208 185 W CA 1.112 58.376 57.345 -0.135 0.000 1.274 185 W CB 0.094 29.455 29.460 -0.165 0.000 1.138 185 W HN -0.057 nan 8.180 nan 0.000 0.515 186 I N 1.062 121.547 120.570 -0.141 0.000 2.361 186 I HA -0.326 3.839 4.170 -0.008 0.000 0.251 186 I C 1.870 177.790 176.117 -0.328 0.000 1.133 186 I CA 1.563 62.634 61.300 -0.381 0.000 1.413 186 I CB -1.476 36.244 38.000 -0.466 0.000 1.073 186 I HN 0.209 nan 8.210 nan 0.000 0.424 187 N N 0.771 119.346 118.700 -0.208 0.000 2.142 187 N HA -0.149 4.586 4.740 -0.008 0.000 0.186 187 N C 1.854 177.275 175.510 -0.148 0.000 1.023 187 N CA 1.246 54.210 53.050 -0.144 0.000 0.852 187 N CB -0.123 38.316 38.487 -0.080 0.000 0.998 187 N HN 0.360 nan 8.380 nan 0.000 0.424 188 M N 0.519 120.019 119.600 -0.166 0.000 2.492 188 M HA 0.041 4.516 4.480 -0.008 0.000 0.262 188 M C 1.898 178.059 176.300 -0.232 0.000 1.090 188 M CA 0.633 55.847 55.300 -0.144 0.000 1.110 188 M CB -0.039 32.526 32.600 -0.059 0.000 1.407 188 M HN 0.044 nan 8.290 nan 0.000 0.470 189 I N 0.652 120.988 120.570 -0.391 0.000 2.361 189 I HA -0.277 3.888 4.170 -0.008 0.000 0.251 189 I C 0.677 176.636 176.117 -0.264 0.000 1.133 189 I CA 0.660 61.712 61.300 -0.412 0.000 1.413 189 I CB -0.258 37.383 38.000 -0.599 0.000 1.073 189 I HN 0.462 nan 8.210 nan 0.000 0.424 190 N N 1.166 119.742 118.700 -0.207 0.000 2.746 190 N HA -0.182 4.553 4.740 -0.008 0.000 0.250 190 N C -0.544 174.894 175.510 -0.120 0.000 1.055 190 N CA 0.778 53.750 53.050 -0.129 0.000 0.699 190 N CB -1.114 37.316 38.487 -0.096 0.000 0.919 190 N HN 0.577 nan 8.380 nan 0.000 0.548 191 I N -4.444 116.040 120.570 -0.142 0.000 3.067 191 I HA 0.786 4.952 4.170 -0.008 0.000 0.312 191 I C 1.270 177.364 176.117 -0.039 0.000 1.073 191 I CA -0.622 60.609 61.300 -0.116 0.000 1.016 191 I CB 1.511 39.341 38.000 -0.282 0.000 1.227 191 I HN -0.074 nan 8.210 nan 0.000 0.456 192 A N 1.377 124.207 122.820 0.017 0.000 1.898 192 A HA -0.065 4.251 4.320 -0.008 0.000 0.216 192 A C 0.636 178.252 177.584 0.053 0.000 1.181 192 A CA 1.821 53.881 52.037 0.039 0.000 0.620 192 A CB -0.389 18.642 19.000 0.051 0.000 0.819 192 A HN 0.866 nan 8.150 nan 0.000 0.442 193 D N -2.035 118.411 120.400 0.078 0.000 2.319 193 D HA 0.251 4.886 4.640 -0.008 0.000 0.237 193 D C 0.150 176.486 176.300 0.059 0.000 1.353 193 D CA -0.648 53.378 54.000 0.043 0.000 0.992 193 D CB 0.134 40.946 40.800 0.019 0.000 1.368 193 D HN 0.318 nan 8.370 nan 0.000 0.564 194 Y N 1.455 121.741 120.300 -0.023 0.000 2.574 194 Y HA -0.007 4.538 4.550 -0.008 0.000 0.294 194 Y C 1.711 177.683 175.900 0.121 0.000 1.142 194 Y CA 1.242 59.305 58.100 -0.061 0.000 1.314 194 Y CB -0.479 37.908 38.460 -0.121 0.000 0.991 194 Y HN 0.228 nan 8.280 nan 0.000 0.555 195 T N -2.945 111.306 114.554 -0.506 0.000 3.129 195 T HA -0.022 4.323 4.350 -0.008 0.000 0.251 195 T C 0.400 175.079 174.700 -0.035 0.000 1.117 195 T CA -0.050 61.871 62.100 -0.298 0.000 1.034 195 T CB -0.393 68.237 68.868 -0.397 0.000 0.968 195 T HN 0.452 nan 8.240 nan 0.000 0.526 196 D N 1.995 122.447 120.400 0.087 0.000 2.372 196 D HA 0.052 4.687 4.640 -0.008 0.000 0.243 196 D C 1.444 177.751 176.300 0.011 0.000 1.121 196 D CA 0.380 54.412 54.000 0.054 0.000 0.898 196 D CB 1.758 42.608 40.800 0.083 0.000 1.202 196 D HN 0.347 nan 8.370 nan 0.000 0.428 197 S N 3.260 118.932 115.700 -0.047 0.000 2.469 197 S HA -0.189 4.276 4.470 -0.008 0.000 0.238 197 S C 1.717 176.249 174.600 -0.113 0.000 0.998 197 S CA 0.759 58.933 58.200 -0.044 0.000 0.957 197 S CB -0.065 63.111 63.200 -0.041 0.000 0.764 197 S HN 0.615 nan 8.310 nan 0.000 0.514 198 K N 0.512 120.742 120.400 -0.283 0.000 2.089 198 K HA -0.187 4.128 4.320 -0.008 0.000 0.210 198 K C 0.869 177.228 176.600 -0.401 0.000 1.048 198 K CA 1.865 57.865 56.287 -0.478 0.000 0.926 198 K CB -0.274 31.699 32.500 -0.879 0.000 0.714 198 K HN 0.638 nan 8.250 nan 0.000 0.448 199 Y N -0.671 119.681 120.300 0.088 0.000 2.458 199 Y HA 0.263 4.808 4.550 -0.008 0.000 0.256 199 Y C -0.535 175.545 175.900 0.301 0.000 1.159 199 Y CA -0.507 57.713 58.100 0.200 0.000 1.261 199 Y CB 0.323 38.906 38.460 0.205 0.000 1.119 199 Y HN -0.010 nan 8.280 nan 0.000 0.524 200 N N 0.493 119.363 118.700 0.283 0.000 2.549 200 N HA 0.348 5.083 4.740 -0.008 0.000 0.281 200 N C -1.402 174.206 175.510 0.163 0.000 1.084 200 N CA -0.292 52.914 53.050 0.260 0.000 0.862 200 N CB 1.539 40.148 38.487 0.203 0.000 1.333 200 N HN -0.003 nan 8.380 nan 0.000 0.523 201 I N 2.057 122.736 120.570 0.182 0.000 2.436 201 I HA 0.210 4.375 4.170 -0.008 0.000 0.289 201 I C 0.948 177.108 176.117 0.072 0.000 1.083 201 I CA -0.318 61.041 61.300 0.099 0.000 1.372 201 I CB 0.415 38.469 38.000 0.090 0.000 1.408 201 I HN 0.519 nan 8.210 nan 0.000 0.516 202 A N 8.852 131.683 122.820 0.017 0.000 2.406 202 A HA 0.256 4.572 4.320 -0.008 0.000 0.243 202 A C -1.478 176.042 177.584 -0.106 0.000 1.082 202 A CA -0.974 51.050 52.037 -0.023 0.000 0.786 202 A CB -0.175 18.807 19.000 -0.030 0.000 1.029 202 A HN 0.545 nan 8.150 nan 0.000 0.495 203 P HA -0.156 nan 4.420 nan 0.000 0.216 203 P C 0.468 177.629 177.300 -0.232 0.000 1.153 203 P CA 1.571 64.383 63.100 -0.480 0.000 0.858 203 P CB 0.135 31.540 31.700 -0.492 0.000 0.789 204 D N -1.232 119.099 120.400 -0.117 0.000 2.219 204 D HA -0.120 4.515 4.640 -0.008 0.000 0.205 204 D C 1.876 178.148 176.300 -0.046 0.000 0.970 204 D CA 0.872 54.837 54.000 -0.057 0.000 0.851 204 D CB -0.287 40.491 40.800 -0.037 0.000 0.943 204 D HN 0.265 nan 8.370 nan 0.000 0.488 205 E N 0.113 120.281 120.200 -0.053 0.000 2.076 205 E HA -0.011 4.334 4.350 -0.008 0.000 0.190 205 E C 2.457 179.036 176.600 -0.035 0.000 0.979 205 E CA 0.101 56.478 56.400 -0.039 0.000 0.807 205 E CB -0.064 29.616 29.700 -0.034 0.000 0.761 205 E HN 0.326 nan 8.360 nan 0.000 0.454 206 L N 1.134 122.326 121.223 -0.051 0.000 2.042 206 L HA -0.193 4.142 4.340 -0.008 0.000 0.210 206 L C 2.460 179.328 176.870 -0.003 0.000 1.076 206 L CA 1.257 56.079 54.840 -0.030 0.000 0.749 206 L CB -0.348 41.674 42.059 -0.062 0.000 0.893 206 L HN 0.045 nan 8.230 nan 0.000 0.432 207 K N -0.559 119.839 120.400 -0.004 0.000 2.281 207 K HA -0.155 4.160 4.320 -0.008 0.000 0.203 207 K C 1.689 178.287 176.600 -0.003 0.000 1.046 207 K CA 1.781 58.072 56.287 0.007 0.000 0.938 207 K CB -0.194 32.312 32.500 0.010 0.000 0.737 207 K HN 0.484 nan 8.250 nan 0.000 0.458 208 T N -1.811 112.741 114.554 -0.003 0.000 3.092 208 T HA 0.245 4.590 4.350 -0.008 0.000 0.258 208 T C 0.615 175.323 174.700 0.013 0.000 1.031 208 T CA -0.375 61.727 62.100 0.003 0.000 0.925 208 T CB -0.025 68.839 68.868 -0.007 0.000 1.036 208 T HN -0.087 nan 8.240 nan 0.000 0.544 209 L N 2.963 124.196 121.223 0.018 0.000 2.452 209 L HA 0.347 4.682 4.340 -0.008 0.000 0.267 209 L C -1.512 175.404 176.870 0.075 0.000 1.188 209 L CA -2.068 52.790 54.840 0.030 0.000 0.821 209 L CB 0.350 42.427 42.059 0.030 0.000 1.102 209 L HN 0.127 nan 8.230 nan 0.000 0.470 210 P HA 0.193 nan 4.420 nan 0.000 0.275 210 P C -2.656 174.758 177.300 0.190 0.000 1.270 210 P CA -1.391 61.776 63.100 0.112 0.000 0.791 210 P CB -0.556 31.180 31.700 0.061 0.000 1.089 211 P HA 0.076 nan 4.420 nan 0.000 0.268 211 P C -0.736 176.850 177.300 0.476 0.000 1.205 211 P CA 0.351 63.655 63.100 0.340 0.000 0.771 211 P CB 0.233 32.060 31.700 0.212 0.000 0.858 212 V N 4.216 124.364 119.914 0.388 0.000 2.409 212 V HA 0.341 4.456 4.120 -0.008 0.000 0.291 212 V C -0.361 175.754 176.094 0.034 0.000 1.020 212 V CA -0.562 61.871 62.300 0.221 0.000 0.848 212 V CB 1.039 32.920 31.823 0.097 0.000 0.990 212 V HN 0.408 nan 8.190 nan 0.000 0.430 213 F N 6.197 125.865 119.950 -0.470 0.000 2.411 213 F HA 0.687 5.210 4.527 -0.007 0.000 0.350 213 F C -0.179 175.492 175.800 -0.215 0.000 1.114 213 F CA -0.281 57.334 58.000 -0.642 0.000 1.135 213 F CB 0.659 38.901 39.000 -1.263 0.000 1.120 213 F HN 0.347 nan 8.300 nan 0.000 0.495 214 I N 5.923 126.266 120.570 -0.379 0.000 2.465 214 I HA 0.601 4.766 4.170 -0.008 0.000 0.291 214 I C -0.706 175.383 176.117 -0.048 0.000 1.014 214 I CA -0.860 60.394 61.300 -0.077 0.000 1.093 214 I CB 1.848 39.739 38.000 -0.183 0.000 1.267 214 I HN 0.701 nan 8.210 nan 0.000 0.431 215 A N 5.336 128.233 122.820 0.128 0.000 2.343 215 A HA 0.754 5.069 4.320 -0.008 0.000 0.308 215 A C -1.276 176.444 177.584 0.226 0.000 1.092 215 A CA -0.356 51.677 52.037 -0.006 0.000 0.751 215 A CB 0.776 19.569 19.000 -0.346 0.000 1.203 215 A HN 0.901 nan 8.150 nan 0.000 0.452 216 H N 0.450 119.598 119.070 0.130 0.000 3.087 216 H HA 0.356 4.908 4.556 -0.008 0.000 0.348 216 H C -1.083 174.287 175.328 0.071 0.000 1.092 216 H CA -0.704 55.494 56.048 0.250 0.000 1.285 216 H CB 1.318 31.293 29.762 0.356 0.000 1.875 216 H HN 0.800 nan 8.280 nan 0.000 0.512 217 C N 3.882 123.405 119.300 0.371 0.000 2.593 217 C HA -0.018 4.437 4.460 -0.008 0.000 0.409 217 C C 1.768 176.822 174.990 0.107 0.000 1.304 217 C CA -0.392 58.706 59.018 0.135 0.000 2.007 217 C CB -0.419 27.389 27.740 0.112 0.000 2.614 217 C HN 0.928 nan 8.230 nan 0.000 0.585 218 N N 1.965 120.661 118.700 -0.007 0.000 2.289 218 N HA -0.060 4.676 4.740 -0.008 0.000 0.184 218 N C 1.278 176.785 175.510 -0.006 0.000 1.016 218 N CA 1.502 54.534 53.050 -0.030 0.000 0.872 218 N CB -0.278 38.175 38.487 -0.057 0.000 0.973 218 N HN 0.813 nan 8.380 nan 0.000 0.433 219 G N -0.626 108.185 108.800 0.018 0.000 3.609 219 G HA2 -0.015 3.940 3.960 -0.008 0.000 0.280 219 G HA3 -0.015 3.940 3.960 -0.008 0.000 0.280 219 G C -0.475 174.448 174.900 0.038 0.000 1.155 219 G CA -0.421 44.699 45.100 0.033 0.000 0.876 219 G HN 0.188 nan 8.290 nan 0.000 0.535 220 D N 1.017 121.436 120.400 0.032 0.000 2.434 220 D HA -0.035 4.600 4.640 -0.008 0.000 0.252 220 D C 1.215 177.439 176.300 -0.126 0.000 1.185 220 D CA -0.324 53.638 54.000 -0.064 0.000 0.886 220 D CB 0.614 41.529 40.800 0.191 0.000 1.148 220 D HN 0.464 nan 8.370 nan 0.000 0.483 221 Y N 1.822 122.054 120.300 -0.113 0.000 2.523 221 Y HA 0.166 4.711 4.550 -0.008 0.000 0.279 221 Y C 1.418 177.195 175.900 -0.206 0.000 1.139 221 Y CA -0.013 57.956 58.100 -0.218 0.000 1.296 221 Y CB -0.003 38.153 38.460 -0.507 0.000 1.045 221 Y HN 0.310 nan 8.280 nan 0.000 0.538 222 D N 0.407 120.566 120.400 -0.403 0.000 2.490 222 D HA 0.052 4.687 4.640 -0.008 0.000 0.244 222 D C -0.308 175.963 176.300 -0.048 0.000 0.979 222 D CA 0.692 54.576 54.000 -0.192 0.000 0.924 222 D CB 0.659 41.061 40.800 -0.663 0.000 1.075 222 D HN 0.102 nan 8.370 nan 0.000 0.488 223 V N 3.377 123.285 119.914 -0.009 0.000 2.376 223 V HA 0.338 4.453 4.120 -0.008 0.000 0.287 223 V C -2.396 173.859 176.094 0.269 0.000 1.015 223 V CA -1.582 60.862 62.300 0.241 0.000 0.834 223 V CB 1.560 33.669 31.823 0.476 0.000 1.001 223 V HN 0.024 nan 8.190 nan 0.000 0.428 224 P HA 0.019 nan 4.420 nan 0.000 0.266 224 P C 1.001 178.279 177.300 -0.037 0.000 1.195 224 P CA 0.321 63.434 63.100 0.022 0.000 0.768 224 P CB 0.998 32.656 31.700 -0.071 0.000 0.838 225 V N 2.967 122.742 119.914 -0.232 0.000 2.568 225 V HA -0.267 3.848 4.120 -0.008 0.000 0.253 225 V C 1.634 177.591 176.094 -0.228 0.000 1.072 225 V CA 2.037 63.997 62.300 -0.566 0.000 1.084 225 V CB -1.048 30.584 31.823 -0.319 0.000 0.676 225 V HN 0.506 nan 8.190 nan 0.000 0.469 226 E N -0.047 120.093 120.200 -0.100 0.000 2.219 226 E HA -0.216 4.130 4.350 -0.008 0.000 0.198 226 E C 2.149 178.759 176.600 0.016 0.000 0.998 226 E CA 1.385 57.764 56.400 -0.035 0.000 0.818 226 E CB -0.186 29.492 29.700 -0.036 0.000 0.741 226 E HN 0.617 nan 8.360 nan 0.000 0.477 227 E N -0.096 120.131 120.200 0.044 0.000 2.106 227 E HA -0.079 4.266 4.350 -0.008 0.000 0.192 227 E C 2.051 178.764 176.600 0.189 0.000 0.984 227 E CA 0.763 57.259 56.400 0.161 0.000 0.806 227 E CB -0.185 29.678 29.700 0.271 0.000 0.750 227 E HN 0.129 nan 8.360 nan 0.000 0.458 228 S N 0.960 116.726 115.700 0.110 0.000 2.371 228 S HA -0.096 4.369 4.470 -0.008 0.000 0.224 228 S C 1.817 176.298 174.600 -0.198 0.000 1.029 228 S CA 0.775 58.955 58.200 -0.034 0.000 0.978 228 S CB -0.045 63.109 63.200 -0.077 0.000 0.833 228 S HN 0.308 nan 8.310 nan 0.000 0.466 229 E N 0.253 120.375 120.200 -0.129 0.000 2.118 229 E HA -0.238 4.107 4.350 -0.008 0.000 0.195 229 E C 1.927 178.512 176.600 -0.025 0.000 0.992 229 E CA 1.346 57.692 56.400 -0.090 0.000 0.804 229 E CB -0.232 29.466 29.700 -0.003 0.000 0.741 229 E HN 0.569 nan 8.360 nan 0.000 0.458 230 H N 0.758 119.811 119.070 -0.028 0.000 2.352 230 H HA -0.107 4.444 4.556 -0.008 0.000 0.299 230 H C 1.860 177.234 175.328 0.077 0.000 1.097 230 H CA 1.746 57.818 56.048 0.040 0.000 1.311 230 H CB -0.135 29.672 29.762 0.074 0.000 1.377 230 H HN 0.095 nan 8.280 nan 0.000 0.504 231 I N -0.151 120.386 120.570 -0.055 0.000 2.252 231 I HA -0.262 3.903 4.170 -0.008 0.000 0.245 231 I C 2.151 178.187 176.117 -0.134 0.000 1.102 231 I CA 1.192 62.433 61.300 -0.098 0.000 1.385 231 I CB -0.198 37.788 38.000 -0.023 0.000 1.064 231 I HN 0.337 nan 8.210 nan 0.000 0.414 232 M N 0.113 119.605 119.600 -0.180 0.000 2.374 232 M HA -0.128 4.347 4.480 -0.008 0.000 0.264 232 M C 1.346 177.534 176.300 -0.185 0.000 1.067 232 M CA 1.211 56.398 55.300 -0.188 0.000 1.103 232 M CB -1.119 31.334 32.600 -0.245 0.000 1.402 232 M HN 0.268 nan 8.290 nan 0.000 0.444 233 N N -0.014 118.545 118.700 -0.235 0.000 2.573 233 N HA -0.104 4.631 4.740 -0.008 0.000 0.187 233 N C 1.221 176.315 175.510 -0.693 0.000 1.107 233 N CA 0.986 53.792 53.050 -0.407 0.000 0.918 233 N CB -0.113 38.124 38.487 -0.416 0.000 0.966 233 N HN 0.538 nan 8.380 nan 0.000 0.448 234 H N -1.965 117.011 119.070 -0.156 0.000 3.329 234 H HA 0.146 4.697 4.556 -0.008 0.000 0.234 234 H C 0.394 175.657 175.328 -0.109 0.000 0.957 234 H CA -0.074 55.895 56.048 -0.131 0.000 1.066 234 H CB 0.427 30.091 29.762 -0.164 0.000 1.435 234 H HN -0.015 nan 8.280 nan 0.000 0.513 235 V N 2.186 122.096 119.914 -0.006 0.000 2.811 235 V HA 0.148 4.263 4.120 -0.008 0.000 0.302 235 V C -1.253 174.792 176.094 -0.081 0.000 1.063 235 V CA -1.068 61.220 62.300 -0.021 0.000 1.088 235 V CB 1.508 33.331 31.823 0.001 0.000 0.982 235 V HN 0.015 nan 8.190 nan 0.000 0.485 236 P HA 0.100 nan 4.420 nan 0.000 0.227 236 P C -0.016 176.951 177.300 -0.555 0.000 1.161 236 P CA 0.931 63.814 63.100 -0.362 0.000 0.788 236 P CB -0.002 31.419 31.700 -0.465 0.000 0.822 237 H N -0.633 118.464 119.070 0.045 0.000 2.924 237 H HA 0.490 5.041 4.556 -0.008 0.000 0.333 237 H C -0.263 175.125 175.328 0.101 0.000 0.979 237 H CA -0.510 55.581 56.048 0.072 0.000 1.326 237 H CB 1.491 31.304 29.762 0.086 0.000 1.600 237 H HN -0.074 nan 8.280 nan 0.000 0.520 238 S N 2.203 118.005 115.700 0.170 0.000 2.564 238 S HA 0.764 5.229 4.470 -0.008 0.000 0.274 238 S C -0.752 173.902 174.600 0.090 0.000 1.124 238 S CA -0.837 57.426 58.200 0.104 0.000 0.869 238 S CB 2.377 65.566 63.200 -0.019 0.000 1.105 238 S HN 0.424 nan 8.310 nan 0.000 0.472 239 T N 2.714 117.261 114.554 -0.011 0.000 2.881 239 T HA 0.635 4.980 4.350 -0.008 0.000 0.290 239 T C -1.953 172.575 174.700 -0.288 0.000 1.000 239 T CA -0.325 61.710 62.100 -0.108 0.000 0.978 239 T CB 0.998 69.817 68.868 -0.081 0.000 0.997 239 T HN 0.582 nan 8.240 nan 0.000 0.443 240 F N 3.171 122.891 119.950 -0.384 0.000 2.539 240 F HA 0.470 4.992 4.527 -0.008 0.000 0.328 240 F C -0.676 174.915 175.800 -0.348 0.000 1.148 240 F CA -1.661 56.123 58.000 -0.361 0.000 0.940 240 F CB 1.465 40.345 39.000 -0.199 0.000 1.194 240 F HN 0.384 nan 8.300 nan 0.000 0.438 241 E N 5.453 125.488 120.200 -0.275 0.000 2.081 241 E HA 0.214 4.559 4.350 -0.008 0.000 0.276 241 E C -0.391 175.878 176.600 -0.550 0.000 0.950 241 E CA -0.413 55.737 56.400 -0.417 0.000 0.776 241 E CB 1.634 31.131 29.700 -0.339 0.000 1.094 241 E HN 0.565 nan 8.360 nan 0.000 0.402 242 R N 3.260 123.294 120.500 -0.777 0.000 2.280 242 R HA 0.272 4.607 4.340 -0.008 0.000 0.326 242 R C -0.725 175.323 176.300 -0.420 0.000 1.080 242 R CA -0.412 55.227 56.100 -0.768 0.000 1.002 242 R CB 0.448 30.122 30.300 -1.043 0.000 1.136 242 R HN 0.179 nan 8.270 nan 0.000 0.509 243 V N 4.131 123.844 119.914 -0.334 0.000 2.488 243 V HA 0.026 4.141 4.120 -0.008 0.000 0.277 243 V C 0.580 176.569 176.094 -0.175 0.000 1.046 243 V CA -0.471 61.652 62.300 -0.295 0.000 0.986 243 V CB 1.195 32.754 31.823 -0.440 0.000 0.989 243 V HN 0.627 nan 8.190 nan 0.000 0.475 244 N N 5.246 123.861 118.700 -0.141 0.000 3.245 244 N HA 0.214 4.949 4.740 -0.008 0.000 0.296 244 N C -0.454 175.027 175.510 -0.048 0.000 1.254 244 N CA 0.078 53.075 53.050 -0.088 0.000 1.190 244 N CB -0.265 38.172 38.487 -0.083 0.000 1.460 244 N HN 0.713 nan 8.380 nan 0.000 0.538 245 K N 0.425 120.808 120.400 -0.028 0.000 2.512 245 K HA 0.375 4.690 4.320 -0.008 0.000 0.263 245 K C -0.920 175.702 176.600 0.037 0.000 0.966 245 K CA -0.923 55.372 56.287 0.013 0.000 0.851 245 K CB 1.133 33.651 32.500 0.030 0.000 1.395 245 K HN 0.070 nan 8.250 nan 0.000 0.440 246 N N 2.464 121.203 118.700 0.065 0.000 3.324 246 N HA 0.154 4.889 4.740 -0.008 0.000 0.302 246 N C -1.132 174.475 175.510 0.161 0.000 1.360 246 N CA 0.114 53.224 53.050 0.101 0.000 1.190 246 N CB 0.426 38.974 38.487 0.103 0.000 1.462 246 N HN 0.478 nan 8.380 nan 0.000 0.532 247 E N -1.137 119.123 120.200 0.101 0.000 2.410 247 E HA 0.217 4.562 4.350 -0.008 0.000 0.269 247 E C 0.003 176.525 176.600 -0.130 0.000 0.937 247 E CA -0.634 55.821 56.400 0.092 0.000 0.793 247 E CB 1.914 31.680 29.700 0.109 0.000 1.314 247 E HN 0.227 nan 8.360 nan 0.000 0.447 248 H N 0.772 119.593 119.070 -0.415 0.000 2.334 248 H HA 0.039 4.590 4.556 -0.008 0.000 0.307 248 H C -0.142 174.716 175.328 -0.783 0.000 1.092 248 H CA 0.848 56.526 56.048 -0.616 0.000 1.567 248 H CB 0.267 29.590 29.762 -0.733 0.000 1.505 248 H HN 0.464 nan 8.280 nan 0.000 0.637 249 D N 2.234 122.140 120.400 -0.824 0.000 2.551 249 D HA -0.027 4.608 4.640 -0.008 0.000 0.223 249 D C 0.943 177.011 176.300 -0.387 0.000 1.144 249 D CA -0.459 52.999 54.000 -0.904 0.000 1.025 249 D CB -0.970 39.576 40.800 -0.424 0.000 1.085 249 D HN 0.574 nan 8.370 nan 0.000 0.506 250 F N 0.842 120.656 119.950 -0.227 0.000 2.333 250 F HA -0.101 4.422 4.527 -0.008 0.000 0.300 250 F C 1.138 176.988 175.800 0.083 0.000 1.083 250 F CA 0.528 58.503 58.000 -0.042 0.000 1.395 250 F CB -0.514 38.456 39.000 -0.050 0.000 1.056 250 F HN 0.097 nan 8.300 nan 0.000 0.529 251 D N 0.763 120.922 120.400 -0.401 0.000 2.358 251 D HA -0.019 4.616 4.640 -0.008 0.000 0.224 251 D C 1.938 178.367 176.300 0.215 0.000 1.123 251 D CA -0.193 53.817 54.000 0.015 0.000 0.833 251 D CB -0.605 40.159 40.800 -0.060 0.000 0.946 251 D HN 0.437 nan 8.370 nan 0.000 0.505 252 R N 0.609 121.173 120.500 0.106 0.000 2.119 252 R HA -0.124 4.211 4.340 -0.008 0.000 0.246 252 R C 0.194 176.574 176.300 0.134 0.000 1.146 252 R CA 1.096 57.269 56.100 0.123 0.000 0.962 252 R CB 0.195 30.544 30.300 0.081 0.000 0.863 252 R HN 0.090 nan 8.270 nan 0.000 0.442 253 R N -0.051 120.536 120.500 0.146 0.000 2.589 253 R HA 0.274 4.609 4.340 -0.008 0.000 0.293 253 R C -2.329 174.077 176.300 0.177 0.000 0.963 253 R CA -2.134 54.031 56.100 0.109 0.000 0.905 253 R CB 1.502 31.851 30.300 0.082 0.000 1.144 253 R HN 0.060 nan 8.270 nan 0.000 0.459 254 P HA 0.013 nan 4.420 nan 0.000 0.225 254 P C -1.192 176.207 177.300 0.165 0.000 1.768 254 P CA -0.383 62.800 63.100 0.138 0.000 0.943 254 P CB -0.543 31.062 31.700 -0.158 0.000 1.936 255 N N -0.516 118.300 118.700 0.193 0.000 2.326 255 N HA -0.037 4.698 4.740 -0.008 0.000 0.239 255 N C 0.670 176.279 175.510 0.165 0.000 1.301 255 N CA 0.057 53.198 53.050 0.151 0.000 0.909 255 N CB 0.076 38.647 38.487 0.141 0.000 1.156 255 N HN -0.159 nan 8.380 nan 0.000 0.462 256 D N -0.321 120.151 120.400 0.120 0.000 2.144 256 D HA -0.142 4.494 4.640 -0.008 0.000 0.199 256 D C 1.202 177.576 176.300 0.124 0.000 0.984 256 D CA 1.247 55.313 54.000 0.110 0.000 0.834 256 D CB -0.121 40.724 40.800 0.075 0.000 0.955 256 D HN 0.683 nan 8.370 nan 0.000 0.465 257 E N 0.461 120.732 120.200 0.119 0.000 2.106 257 E HA -0.104 4.241 4.350 -0.008 0.000 0.192 257 E C 2.076 178.775 176.600 0.166 0.000 0.984 257 E CA 0.870 57.331 56.400 0.102 0.000 0.806 257 E CB -0.002 29.737 29.700 0.065 0.000 0.750 257 E HN 0.188 nan 8.360 nan 0.000 0.458 258 A N 1.450 124.433 122.820 0.272 0.000 1.898 258 A HA -0.151 4.164 4.320 -0.008 0.000 0.216 258 A C 2.123 179.955 177.584 0.414 0.000 1.181 258 A CA 0.867 53.151 52.037 0.412 0.000 0.620 258 A CB -0.316 18.975 19.000 0.484 0.000 0.819 258 A HN 0.099 nan 8.150 nan 0.000 0.442 259 I N 0.249 121.024 120.570 0.341 0.000 2.226 259 I HA -0.177 3.988 4.170 -0.008 0.000 0.245 259 I C 2.503 178.761 176.117 0.236 0.000 1.100 259 I CA 1.951 63.432 61.300 0.302 0.000 1.374 259 I CB -1.866 36.260 38.000 0.209 0.000 1.057 259 I HN 0.242 nan 8.210 nan 0.000 0.413 260 T N 1.456 116.114 114.554 0.173 0.000 2.720 260 T HA -0.128 4.217 4.350 -0.008 0.000 0.268 260 T C 2.080 176.848 174.700 0.114 0.000 1.037 260 T CA 1.287 63.459 62.100 0.119 0.000 1.144 260 T CB -0.222 68.694 68.868 0.080 0.000 0.864 260 T HN 0.231 nan 8.240 nan 0.000 0.444 261 I N -0.371 120.271 120.570 0.121 0.000 2.226 261 I HA -0.183 3.982 4.170 -0.008 0.000 0.245 261 I C 2.103 178.225 176.117 0.008 0.000 1.100 261 I CA 1.491 62.845 61.300 0.090 0.000 1.374 261 I CB -0.387 37.634 38.000 0.035 0.000 1.057 261 I HN 0.252 nan 8.210 nan 0.000 0.413 262 Y N 0.901 121.225 120.300 0.040 0.000 2.181 262 Y HA -0.213 4.333 4.550 -0.008 0.000 0.288 262 Y C 2.752 178.589 175.900 -0.105 0.000 1.146 262 Y CA 1.440 59.496 58.100 -0.074 0.000 1.164 262 Y CB -0.326 38.084 38.460 -0.084 0.000 0.982 262 Y HN 0.013 nan 8.280 nan 0.000 0.515 263 R N 0.145 120.712 120.500 0.112 0.000 2.096 263 R HA -0.148 4.187 4.340 -0.008 0.000 0.235 263 R C 2.061 178.366 176.300 0.008 0.000 1.127 263 R CA 1.430 57.566 56.100 0.060 0.000 0.968 263 R CB -0.227 30.122 30.300 0.081 0.000 0.861 263 R HN 0.332 nan 8.270 nan 0.000 0.440 264 K N 0.207 120.613 120.400 0.010 0.000 2.147 264 K HA -0.083 4.232 4.320 -0.008 0.000 0.205 264 K C 2.027 178.517 176.600 -0.184 0.000 1.049 264 K CA 1.039 57.349 56.287 0.037 0.000 0.936 264 K CB -0.042 32.584 32.500 0.209 0.000 0.722 264 K HN -0.004 nan 8.250 nan 0.000 0.446 265 V N 0.989 120.572 119.914 -0.553 0.000 2.295 265 V HA -0.239 3.876 4.120 -0.008 0.000 0.246 265 V C 2.238 178.078 176.094 -0.424 0.000 1.049 265 V CA 1.571 63.324 62.300 -0.912 0.000 1.024 265 V CB -0.294 30.926 31.823 -1.006 0.000 0.648 265 V HN 0.085 nan 8.190 nan 0.000 0.447 266 V N 0.158 119.914 119.914 -0.263 0.000 2.392 266 V HA -0.273 3.842 4.120 -0.008 0.000 0.249 266 V C 2.273 178.342 176.094 -0.041 0.000 1.059 266 V CA 2.180 64.394 62.300 -0.142 0.000 1.051 266 V CB -0.743 31.075 31.823 -0.008 0.000 0.658 266 V HN 0.569 nan 8.190 nan 0.000 0.455 267 D N -0.448 119.953 120.400 0.002 0.000 2.123 267 D HA -0.198 4.438 4.640 -0.008 0.000 0.196 267 D C 1.875 178.217 176.300 0.070 0.000 0.992 267 D CA 1.481 55.513 54.000 0.054 0.000 0.833 267 D CB -0.343 40.507 40.800 0.085 0.000 0.954 267 D HN 0.505 nan 8.370 nan 0.000 0.455 268 F N 1.265 121.158 119.950 -0.094 0.000 2.102 268 F HA -0.148 4.374 4.527 -0.009 0.000 0.298 268 F C 2.088 177.788 175.800 -0.166 0.000 1.105 268 F CA 1.191 59.150 58.000 -0.069 0.000 1.239 268 F CB -0.247 38.748 39.000 -0.008 0.000 0.991 268 F HN -0.113 nan 8.300 nan 0.000 0.474 269 L N 0.399 121.478 121.223 -0.239 0.000 2.017 269 L HA -0.271 4.064 4.340 -0.008 0.000 0.208 269 L C 2.285 179.043 176.870 -0.187 0.000 1.073 269 L CA 1.433 55.948 54.840 -0.542 0.000 0.745 269 L CB -1.060 40.401 42.059 -0.997 0.000 0.894 269 L HN 0.190 nan 8.230 nan 0.000 0.432 270 N N 0.456 119.144 118.700 -0.020 0.000 2.149 270 N HA -0.176 4.559 4.740 -0.008 0.000 0.188 270 N C 1.867 177.380 175.510 0.005 0.000 1.019 270 N CA 1.610 54.705 53.050 0.074 0.000 0.857 270 N CB -0.383 38.151 38.487 0.080 0.000 0.997 270 N HN 0.342 nan 8.380 nan 0.000 0.426 271 A N 0.897 123.686 122.820 -0.051 0.000 1.933 271 A HA -0.065 4.250 4.320 -0.008 0.000 0.218 271 A C 2.320 179.849 177.584 -0.091 0.000 1.175 271 A CA 0.941 52.938 52.037 -0.067 0.000 0.628 271 A CB -0.586 18.367 19.000 -0.078 0.000 0.814 271 A HN 0.234 nan 8.150 nan 0.000 0.444 272 I N -0.038 120.445 120.570 -0.144 0.000 2.286 272 I HA -0.175 3.990 4.170 -0.008 0.000 0.245 272 I C 2.604 178.736 176.117 0.026 0.000 1.104 272 I CA 1.752 62.998 61.300 -0.091 0.000 1.397 272 I CB -0.318 37.623 38.000 -0.099 0.000 1.072 272 I HN 0.512 nan 8.210 nan 0.000 0.417 273 T N -1.807 112.803 114.554 0.094 0.000 3.100 273 T HA 0.075 4.420 4.350 -0.008 0.000 0.253 273 T C 1.021 175.751 174.700 0.050 0.000 1.118 273 T CA -0.158 62.018 62.100 0.127 0.000 1.058 273 T CB -0.041 68.972 68.868 0.242 0.000 0.953 273 T HN 0.093 nan 8.240 nan 0.000 0.515 274 M N 0.000 119.612 119.600 0.020 0.000 2.572 274 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 274 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 274 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 274 M HN 0.000 nan 8.290 nan 0.000 0.411