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 2psb_1_A DATA FIRST_RESID 13 DATA SEQUENCE KLKAPLTGLK TEQKVTERRP VAVVVNNHPK ARPQSGLSKA DIVIEALAEG DATA SEQUENCE QITRFLAIFQ SQXPETVGPV RSAREYFVTL SNGFDSIFVH HGWSPGAKKQ DATA SEQUENCE LESGAADYXN GLDFDGSLFW RADFSKPPHN SYTSYDYIKK AAEQKGYKLK DATA SEQUENCE QETNPLLFQT XXXXXXNESY NVRVDYGTNN VTNLVEYNYD KKAEFYTRSS DATA SEQUENCE DGVITTDRET GKPVAXQNIF IVEASHHIID QDGRRDIDLE SGGKGLLFQH DATA SEQUENCE GNVIETDWKQ VNGRIVPVKD GKWLPFVPGK TWINIVPDLD AASISK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.609 176.600 0.015 0.000 0.988 13 K CA 0.000 56.295 56.287 0.014 0.000 0.838 13 K CB 0.000 32.510 32.500 0.016 0.000 1.064 14 L N 1.534 122.768 121.223 0.019 0.000 2.473 14 L HA 0.421 4.760 4.340 -0.002 0.000 0.265 14 L C -0.131 176.749 176.870 0.017 0.000 1.243 14 L CA -0.086 54.767 54.840 0.022 0.000 0.822 14 L CB -0.413 41.663 42.059 0.029 0.000 1.101 14 L HN 0.398 nan 8.230 nan 0.000 0.507 15 K N 0.186 120.598 120.400 0.020 0.000 2.123 15 K HA 0.780 5.099 4.320 -0.002 0.000 0.248 15 K C -0.604 176.007 176.600 0.018 0.000 0.969 15 K CA -0.809 55.481 56.287 0.004 0.000 0.882 15 K CB 1.592 34.090 32.500 -0.003 0.000 1.080 15 K HN 0.837 nan 8.250 nan 0.000 0.441 16 A N 2.384 125.200 122.820 -0.007 0.000 2.363 16 A HA 0.280 4.598 4.320 -0.002 0.000 0.270 16 A C -1.911 175.719 177.584 0.076 0.000 1.121 16 A CA -1.445 50.605 52.037 0.022 0.000 0.800 16 A CB 0.150 19.146 19.000 -0.005 0.000 1.052 16 A HN 0.465 nan 8.150 nan 0.000 0.493 17 P HA -0.158 nan 4.420 nan 0.000 0.215 17 P C 0.890 178.403 177.300 0.355 0.000 1.157 17 P CA 1.248 64.487 63.100 0.232 0.000 0.874 17 P CB 0.068 31.887 31.700 0.198 0.000 0.790 18 L N -2.756 118.619 121.223 0.253 0.000 2.592 18 L HA 0.164 4.503 4.340 -0.002 0.000 0.227 18 L C 1.848 178.919 176.870 0.336 0.000 1.127 18 L CA 0.808 55.819 54.840 0.284 0.000 0.884 18 L CB -0.441 41.644 42.059 0.045 0.000 1.065 18 L HN 0.069 nan 8.230 nan 0.000 0.457 19 T N -1.627 113.012 114.554 0.140 0.000 2.980 19 T HA 0.213 4.561 4.350 -0.002 0.000 0.252 19 T C 1.333 175.498 174.700 -0.893 0.000 0.962 19 T CA 0.830 62.847 62.100 -0.137 0.000 0.932 19 T CB 0.442 69.248 68.868 -0.104 0.000 1.188 19 T HN 0.403 nan 8.240 nan 0.000 0.500 20 G N 1.408 109.696 108.800 -0.854 0.000 2.179 20 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.260 20 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.260 20 G C -0.205 174.436 174.900 -0.431 0.000 0.977 20 G CA 0.434 44.939 45.100 -0.991 0.000 0.641 20 G HN 0.510 nan 8.290 nan 0.000 0.533 21 L N 0.873 121.923 121.223 -0.289 0.000 2.399 21 L HA 0.499 4.838 4.340 -0.002 0.000 0.266 21 L C 1.073 177.896 176.870 -0.079 0.000 1.114 21 L CA -0.682 54.073 54.840 -0.141 0.000 0.804 21 L CB 0.973 42.972 42.059 -0.099 0.000 1.146 21 L HN 0.160 nan 8.230 nan 0.000 0.451 22 K N 1.053 121.427 120.400 -0.044 0.000 2.355 22 K HA 0.437 4.756 4.320 -0.002 0.000 0.270 22 K C -0.027 176.566 176.600 -0.012 0.000 1.003 22 K CA -0.031 56.244 56.287 -0.019 0.000 0.957 22 K CB 0.471 32.967 32.500 -0.007 0.000 0.939 22 K HN 0.853 nan 8.250 nan 0.000 0.482 23 T N -1.455 113.098 114.554 -0.001 0.000 2.671 23 T HA 0.251 4.600 4.350 -0.002 0.000 0.300 23 T C -0.720 173.987 174.700 0.012 0.000 1.238 23 T CA -1.164 60.939 62.100 0.004 0.000 1.020 23 T CB 0.904 69.775 68.868 0.005 0.000 1.503 23 T HN 0.467 nan 8.240 nan 0.000 0.497 24 E N 0.719 120.928 120.200 0.015 0.000 2.349 24 E HA 0.217 4.566 4.350 -0.002 0.000 0.262 24 E C 0.885 177.499 176.600 0.024 0.000 1.088 24 E CA -0.847 55.564 56.400 0.019 0.000 0.899 24 E CB 0.743 30.455 29.700 0.019 0.000 1.044 24 E HN 0.494 nan 8.360 nan 0.000 0.420 25 Q N 2.169 121.984 119.800 0.025 0.000 2.112 25 Q HA -0.245 4.094 4.340 -0.002 0.000 0.206 25 Q C 1.870 177.891 176.000 0.035 0.000 0.987 25 Q CA 1.728 57.548 55.803 0.029 0.000 0.858 25 Q CB -0.108 28.647 28.738 0.027 0.000 0.905 25 Q HN 0.492 nan 8.270 nan 0.000 0.420 26 K N 0.052 120.473 120.400 0.035 0.000 2.152 26 K HA -0.089 4.230 4.320 -0.002 0.000 0.206 26 K C 1.957 178.585 176.600 0.046 0.000 1.048 26 K CA 1.405 57.717 56.287 0.042 0.000 0.933 26 K CB -1.277 31.248 32.500 0.042 0.000 0.721 26 K HN 0.166 nan 8.250 nan 0.000 0.447 27 V N 2.197 122.135 119.914 0.040 0.000 2.626 27 V HA -0.162 3.957 4.120 -0.002 0.000 0.252 27 V C 1.749 177.871 176.094 0.047 0.000 1.067 27 V CA 2.299 64.622 62.300 0.038 0.000 1.081 27 V CB -0.797 31.041 31.823 0.026 0.000 0.686 27 V HN 0.478 nan 8.190 nan 0.000 0.468 28 T N 0.140 114.722 114.554 0.047 0.000 2.869 28 T HA -0.185 4.163 4.350 -0.002 0.000 0.270 28 T C 1.380 176.117 174.700 0.063 0.000 1.082 28 T CA 1.971 64.103 62.100 0.055 0.000 1.123 28 T CB -0.203 68.695 68.868 0.049 0.000 0.856 28 T HN 0.695 nan 8.240 nan 0.000 0.499 29 E N -0.305 119.933 120.200 0.062 0.000 2.526 29 E HA 0.164 4.512 4.350 -0.002 0.000 0.208 29 E C 0.687 177.335 176.600 0.079 0.000 0.997 29 E CA -0.292 56.150 56.400 0.069 0.000 0.961 29 E CB 0.538 30.276 29.700 0.063 0.000 1.030 29 E HN 0.193 nan 8.360 nan 0.000 0.483 30 R N 2.403 122.950 120.500 0.078 0.000 2.351 30 R HA 0.090 4.429 4.340 -0.002 0.000 0.318 30 R C 0.014 176.369 176.300 0.092 0.000 1.055 30 R CA -0.160 55.993 56.100 0.089 0.000 0.968 30 R CB 0.309 30.649 30.300 0.067 0.000 0.974 30 R HN -0.053 nan 8.270 nan 0.000 0.439 31 R N 5.423 125.990 120.500 0.112 0.000 2.570 31 R HA 0.089 4.428 4.340 -0.002 0.000 0.277 31 R C -2.121 174.246 176.300 0.112 0.000 1.039 31 R CA -1.185 54.985 56.100 0.116 0.000 1.065 31 R CB 0.486 30.860 30.300 0.123 0.000 0.964 31 R HN 0.417 nan 8.270 nan 0.000 0.428 32 P HA -0.016 nan 4.420 nan 0.000 0.268 32 P C -1.248 176.123 177.300 0.118 0.000 1.205 32 P CA -0.101 63.055 63.100 0.093 0.000 0.771 32 P CB 0.821 32.579 31.700 0.098 0.000 0.858 33 V N 2.697 122.686 119.914 0.124 0.000 2.407 33 V HA 0.584 4.702 4.120 -0.002 0.000 0.291 33 V C 0.040 176.257 176.094 0.206 0.000 1.018 33 V CA -0.698 61.696 62.300 0.157 0.000 0.842 33 V CB 1.370 33.265 31.823 0.121 0.000 0.996 33 V HN 0.610 nan 8.190 nan 0.000 0.426 34 A N 5.465 128.391 122.820 0.177 0.000 2.256 34 A HA 0.799 5.117 4.320 -0.002 0.000 0.317 34 A C -0.591 177.032 177.584 0.065 0.000 1.318 34 A CA -0.436 51.691 52.037 0.151 0.000 0.894 34 A CB 0.877 20.018 19.000 0.235 0.000 1.165 34 A HN 0.661 nan 8.150 nan 0.000 0.525 35 V N 3.415 123.368 119.914 0.066 0.000 2.435 35 V HA 0.270 4.388 4.120 -0.002 0.000 0.290 35 V C 0.198 176.206 176.094 -0.143 0.000 1.030 35 V CA -0.701 61.575 62.300 -0.040 0.000 0.881 35 V CB 1.601 33.467 31.823 0.071 0.000 0.983 35 V HN 0.571 nan 8.190 nan 0.000 0.445 36 V N 5.916 125.665 119.914 -0.276 0.000 2.427 36 V HA 0.200 4.319 4.120 -0.002 0.000 0.268 36 V C 0.101 176.068 176.094 -0.213 0.000 1.046 36 V CA -0.002 62.089 62.300 -0.348 0.000 0.970 36 V CB 1.268 32.866 31.823 -0.374 0.000 1.001 36 V HN 0.636 nan 8.190 nan 0.000 0.476 37 V N 5.321 125.129 119.914 -0.178 0.000 2.417 37 V HA 0.270 4.389 4.120 -0.002 0.000 0.291 37 V C 0.455 176.428 176.094 -0.201 0.000 1.024 37 V CA -0.874 61.363 62.300 -0.104 0.000 0.861 37 V CB 1.532 33.393 31.823 0.064 0.000 0.985 37 V HN 0.925 nan 8.190 nan 0.000 0.436 38 N N 3.273 121.868 118.700 -0.174 0.000 2.359 38 N HA -0.059 4.680 4.740 -0.002 0.000 0.261 38 N C 0.485 175.823 175.510 -0.287 0.000 1.267 38 N CA 0.182 53.132 53.050 -0.166 0.000 0.864 38 N CB 0.250 38.693 38.487 -0.073 0.000 1.063 38 N HN 0.714 nan 8.380 nan 0.000 0.474 39 N N 1.750 120.225 118.700 -0.376 0.000 2.291 39 N HA -0.012 4.726 4.740 -0.002 0.000 0.244 39 N C -1.042 174.330 175.510 -0.231 0.000 1.216 39 N CA -0.373 52.371 53.050 -0.510 0.000 0.879 39 N CB 0.041 37.884 38.487 -1.075 0.000 1.167 39 N HN 0.548 nan 8.380 nan 0.000 0.515 40 H N 0.747 119.682 119.070 -0.226 0.000 2.732 40 H HA 0.146 4.701 4.556 -0.002 0.000 0.351 40 H C -1.643 173.546 175.328 -0.231 0.000 1.090 40 H CA -1.005 54.918 56.048 -0.208 0.000 1.431 40 H CB 1.477 31.090 29.762 -0.247 0.000 1.447 40 H HN 0.037 nan 8.280 nan 0.000 0.582 41 P HA -0.232 nan 4.420 nan 0.000 0.220 41 P C 1.241 178.524 177.300 -0.028 0.000 1.155 41 P CA 1.701 64.683 63.100 -0.197 0.000 0.880 41 P CB 0.318 31.852 31.700 -0.276 0.000 0.790 42 K N -1.224 119.239 120.400 0.104 0.000 2.515 42 K HA 0.079 4.397 4.320 -0.002 0.000 0.196 42 K C 1.660 178.225 176.600 -0.058 0.000 1.038 42 K CA 0.883 57.159 56.287 -0.019 0.000 0.967 42 K CB -0.565 31.850 32.500 -0.142 0.000 0.780 42 K HN 0.118 nan 8.250 nan 0.000 0.483 43 A N 0.840 123.609 122.820 -0.085 0.000 2.275 43 A HA 0.065 4.384 4.320 -0.002 0.000 0.212 43 A C 0.459 178.095 177.584 0.087 0.000 1.201 43 A CA -0.006 52.033 52.037 0.003 0.000 0.843 43 A CB 0.104 19.078 19.000 -0.043 0.000 0.873 43 A HN 0.102 nan 8.150 nan 0.000 0.492 44 R N 1.301 121.845 120.500 0.074 0.000 2.404 44 R HA 0.441 4.779 4.340 -0.002 0.000 0.291 44 R C -2.544 173.822 176.300 0.111 0.000 1.025 44 R CA -1.674 54.486 56.100 0.100 0.000 0.991 44 R CB 0.557 30.898 30.300 0.069 0.000 1.053 44 R HN 0.203 nan 8.270 nan 0.000 0.479 45 P HA 0.132 nan 4.420 nan 0.000 0.282 45 P C -1.064 176.345 177.300 0.181 0.000 1.249 45 P CA -0.563 62.613 63.100 0.127 0.000 0.806 45 P CB 1.115 32.866 31.700 0.086 0.000 0.984 46 Q N 0.279 120.202 119.800 0.206 0.000 2.308 46 Q HA 0.449 4.787 4.340 -0.002 0.000 0.207 46 Q C -0.050 176.096 176.000 0.243 0.000 1.035 46 Q CA -0.164 55.784 55.803 0.243 0.000 1.008 46 Q CB 0.420 29.302 28.738 0.241 0.000 1.168 46 Q HN 0.371 nan 8.270 nan 0.000 0.565 47 S N -0.488 115.382 115.700 0.283 0.000 2.454 47 S HA 0.593 5.062 4.470 -0.002 0.000 0.306 47 S C 0.434 175.156 174.600 0.203 0.000 1.100 47 S CA -0.061 58.276 58.200 0.227 0.000 1.087 47 S CB 1.339 64.689 63.200 0.250 0.000 1.019 47 S HN 0.879 nan 8.310 nan 0.000 0.480 48 G N 1.700 110.605 108.800 0.174 0.000 2.176 48 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.253 48 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.253 48 G C 0.636 175.733 174.900 0.328 0.000 0.979 48 G CA 0.175 45.408 45.100 0.222 0.000 0.641 48 G HN 0.625 nan 8.290 nan 0.000 0.530 49 L N 1.580 122.943 121.223 0.232 0.000 2.362 49 L HA -0.016 4.323 4.340 -0.002 0.000 0.219 49 L C 2.872 179.806 176.870 0.107 0.000 1.134 49 L CA 1.810 56.740 54.840 0.150 0.000 0.807 49 L CB -0.364 41.811 42.059 0.193 0.000 0.927 49 L HN 0.559 nan 8.230 nan 0.000 0.447 50 S N -1.519 114.250 115.700 0.115 0.000 2.527 50 S HA -0.008 4.461 4.470 -0.002 0.000 0.222 50 S C 1.662 176.296 174.600 0.056 0.000 0.985 50 S CA 0.130 58.370 58.200 0.066 0.000 0.921 50 S CB 0.041 63.266 63.200 0.042 0.000 0.772 50 S HN 0.269 nan 8.310 nan 0.000 0.529 51 K N 1.523 121.996 120.400 0.121 0.000 2.367 51 K HA 0.434 4.752 4.320 -0.002 0.000 0.194 51 K C 0.642 177.291 176.600 0.082 0.000 1.027 51 K CA 0.340 56.715 56.287 0.147 0.000 1.075 51 K CB 0.007 32.649 32.500 0.236 0.000 0.845 51 K HN 0.467 nan 8.250 nan 0.000 0.529 52 A N 1.901 124.607 122.820 -0.190 0.000 2.401 52 A HA 0.136 4.455 4.320 -0.002 0.000 0.259 52 A C 0.421 177.791 177.584 -0.357 0.000 1.103 52 A CA -0.282 51.353 52.037 -0.669 0.000 0.789 52 A CB 0.350 18.738 19.000 -1.021 0.000 1.035 52 A HN 0.021 nan 8.150 nan 0.000 0.491 53 D N 1.064 121.264 120.400 -0.334 0.000 2.162 53 D HA 0.071 4.710 4.640 -0.002 0.000 0.203 53 D C 0.253 176.411 176.300 -0.236 0.000 0.967 53 D CA 1.563 55.441 54.000 -0.203 0.000 0.840 53 D CB 0.062 40.773 40.800 -0.147 0.000 0.972 53 D HN 0.568 nan 8.370 nan 0.000 0.482 54 I N 0.428 120.780 120.570 -0.363 0.000 2.619 54 I HA 0.259 4.428 4.170 -0.002 0.000 0.292 54 I C -1.020 174.779 176.117 -0.529 0.000 1.100 54 I CA -0.803 60.269 61.300 -0.379 0.000 1.043 54 I CB 3.242 41.049 38.000 -0.321 0.000 1.239 54 I HN -0.403 nan 8.210 nan 0.000 0.420 55 V N 6.727 126.220 119.914 -0.701 0.000 2.531 55 V HA 0.517 4.636 4.120 -0.002 0.000 0.301 55 V C -0.520 175.115 176.094 -0.765 0.000 1.034 55 V CA -0.444 61.283 62.300 -0.955 0.000 0.865 55 V CB 2.200 32.937 31.823 -1.810 0.000 0.995 55 V HN 0.442 nan 8.190 nan 0.000 0.424 56 I N 3.807 124.124 120.570 -0.422 0.000 2.406 56 I HA 0.483 4.652 4.170 -0.002 0.000 0.290 56 I C -0.083 176.070 176.117 0.060 0.000 0.999 56 I CA -0.175 61.040 61.300 -0.142 0.000 1.124 56 I CB 1.792 39.811 38.000 0.033 0.000 1.289 56 I HN 0.654 nan 8.210 nan 0.000 0.441 57 E N 5.542 125.816 120.200 0.125 0.000 2.179 57 E HA 0.855 5.204 4.350 -0.002 0.000 0.275 57 E C -1.336 175.421 176.600 0.262 0.000 0.945 57 E CA -0.704 55.915 56.400 0.365 0.000 0.792 57 E CB 1.637 31.622 29.700 0.475 0.000 1.125 57 E HN 0.756 nan 8.360 nan 0.000 0.397 58 A N 4.025 126.989 122.820 0.240 0.000 2.612 58 A HA 0.399 4.718 4.320 -0.002 0.000 0.293 58 A C -1.319 176.266 177.584 0.002 0.000 1.075 58 A CA -0.792 51.276 52.037 0.052 0.000 0.680 58 A CB 0.832 19.760 19.000 -0.120 0.000 1.279 58 A HN 0.659 nan 8.150 nan 0.000 0.411 59 L N 0.969 122.154 121.223 -0.063 0.000 2.453 59 L HA 0.380 4.718 4.340 -0.002 0.000 0.272 59 L C 1.121 178.058 176.870 0.111 0.000 1.182 59 L CA 0.611 55.436 54.840 -0.024 0.000 0.858 59 L CB 1.088 43.181 42.059 0.056 0.000 1.120 59 L HN 1.024 nan 8.230 nan 0.000 0.474 60 A N 2.757 125.670 122.820 0.154 0.000 1.857 60 A HA 0.209 4.528 4.320 -0.002 0.000 0.192 60 A C 0.113 177.795 177.584 0.164 0.000 2.203 60 A CA -0.121 52.066 52.037 0.249 0.000 1.377 60 A CB -0.038 19.132 19.000 0.282 0.000 0.976 60 A HN 0.569 nan 8.150 nan 0.000 0.594 61 E N 0.444 120.716 120.200 0.122 0.000 2.052 61 E HA 0.452 4.800 4.350 -0.002 0.000 0.283 61 E C 0.881 177.528 176.600 0.079 0.000 1.071 61 E CA 0.866 57.325 56.400 0.098 0.000 0.851 61 E CB 0.010 29.769 29.700 0.098 0.000 1.066 61 E HN 1.125 nan 8.360 nan 0.000 0.396 62 G N 4.373 113.219 108.800 0.075 0.000 2.629 62 G HA2 -0.436 3.522 3.960 -0.002 0.000 0.313 62 G HA3 -0.436 3.522 3.960 -0.002 0.000 0.313 62 G C 0.679 175.610 174.900 0.052 0.000 1.217 62 G CA 0.703 45.840 45.100 0.062 0.000 0.994 62 G HN 0.556 nan 8.290 nan 0.000 0.549 63 Q N 0.374 120.198 119.800 0.039 0.000 2.204 63 Q HA 0.444 4.782 4.340 -0.002 0.000 0.209 63 Q C 0.536 176.536 176.000 -0.000 0.000 0.861 63 Q CA -0.083 55.740 55.803 0.033 0.000 0.971 63 Q CB 0.059 28.820 28.738 0.038 0.000 1.095 63 Q HN 0.480 nan 8.270 nan 0.000 0.486 64 I N 1.192 121.757 120.570 -0.009 0.000 2.392 64 I HA 0.257 4.425 4.170 -0.002 0.000 0.295 64 I C 0.599 176.671 176.117 -0.074 0.000 0.985 64 I CA -0.294 60.976 61.300 -0.049 0.000 1.221 64 I CB 1.295 39.287 38.000 -0.014 0.000 1.366 64 I HN 0.111 nan 8.210 nan 0.000 0.467 65 T N 4.254 118.716 114.554 -0.154 0.000 2.927 65 T HA 0.736 5.085 4.350 -0.002 0.000 0.281 65 T C -0.190 174.436 174.700 -0.125 0.000 0.998 65 T CA -0.801 61.198 62.100 -0.169 0.000 1.019 65 T CB 2.448 71.124 68.868 -0.319 0.000 1.061 65 T HN 0.672 nan 8.240 nan 0.000 0.518 66 R N -0.076 120.432 120.500 0.013 0.000 2.740 66 R HA 0.633 4.972 4.340 -0.002 0.000 0.273 66 R C -1.594 174.791 176.300 0.142 0.000 0.998 66 R CA -0.867 55.186 56.100 -0.078 0.000 0.900 66 R CB 1.649 31.996 30.300 0.078 0.000 1.223 66 R HN 0.725 nan 8.270 nan 0.000 0.466 67 F N 2.623 122.520 119.950 -0.088 0.000 2.483 67 F HA 0.526 5.051 4.527 -0.002 0.000 0.329 67 F C -0.398 175.165 175.800 -0.395 0.000 1.064 67 F CA -1.432 56.465 58.000 -0.171 0.000 0.986 67 F CB 1.742 40.632 39.000 -0.184 0.000 1.218 67 F HN 0.191 nan 8.300 nan 0.000 0.484 68 L N 2.499 123.679 121.223 -0.071 0.000 2.377 68 L HA 0.645 4.983 4.340 -0.002 0.000 0.270 68 L C -0.799 175.966 176.870 -0.175 0.000 0.991 68 L CA -0.433 54.316 54.840 -0.151 0.000 0.851 68 L CB 0.991 43.095 42.059 0.074 0.000 1.218 68 L HN 0.610 nan 8.230 nan 0.000 0.420 69 A N 6.717 129.421 122.820 -0.193 0.000 2.249 69 A HA 0.687 5.005 4.320 -0.002 0.000 0.314 69 A C -0.453 176.866 177.584 -0.442 0.000 1.290 69 A CA -0.378 51.416 52.037 -0.405 0.000 0.893 69 A CB 0.004 18.784 19.000 -0.368 0.000 1.165 69 A HN 0.673 nan 8.150 nan 0.000 0.530 70 I N 3.258 123.510 120.570 -0.530 0.000 2.312 70 I HA 0.316 4.485 4.170 -0.002 0.000 0.290 70 I C -1.028 174.778 176.117 -0.518 0.000 1.008 70 I CA -0.144 60.919 61.300 -0.395 0.000 1.226 70 I CB 0.650 38.397 38.000 -0.422 0.000 1.371 70 I HN 0.504 nan 8.210 nan 0.000 0.468 71 F N 5.464 125.316 119.950 -0.165 0.000 2.450 71 F HA 0.438 4.963 4.527 -0.002 0.000 0.332 71 F C 0.908 176.616 175.800 -0.153 0.000 1.093 71 F CA -0.156 57.747 58.000 -0.161 0.000 1.003 71 F CB 1.312 40.207 39.000 -0.175 0.000 1.151 71 F HN 0.442 nan 8.300 nan 0.000 0.474 72 Q N 0.734 120.554 119.800 0.032 0.000 2.237 72 Q HA -0.049 4.290 4.340 -0.002 0.000 0.164 72 Q C 1.759 177.754 176.000 -0.008 0.000 0.658 72 Q CA 1.118 56.921 55.803 0.000 0.000 0.895 72 Q CB -0.125 28.608 28.738 -0.009 0.000 1.175 72 Q HN 0.656 nan 8.270 nan 0.000 0.355 73 S N -0.132 115.563 115.700 -0.008 0.000 2.489 73 S HA 0.146 4.615 4.470 -0.002 0.000 0.228 73 S C 0.776 175.369 174.600 -0.012 0.000 0.995 73 S CA 0.295 58.491 58.200 -0.007 0.000 0.934 73 S CB 0.313 63.506 63.200 -0.012 0.000 0.771 73 S HN 0.325 nan 8.310 nan 0.000 0.522 77 E N 0.604 120.774 120.200 -0.049 0.000 2.002 77 E HA 0.033 4.382 4.350 -0.002 0.000 0.196 77 E C 0.838 177.433 176.600 -0.007 0.000 0.974 77 E CA 1.516 57.905 56.400 -0.018 0.000 0.853 77 E CB -0.800 28.894 29.700 -0.010 0.000 0.808 77 E HN 0.741 nan 8.360 nan 0.000 0.492 78 T N -0.425 114.156 114.554 0.044 0.000 2.928 78 T HA 0.490 4.839 4.350 -0.002 0.000 0.284 78 T C -0.311 174.410 174.700 0.034 0.000 1.008 78 T CA -0.722 61.447 62.100 0.115 0.000 1.057 78 T CB 1.585 70.612 68.868 0.264 0.000 1.018 78 T HN 0.029 nan 8.240 nan 0.000 0.493 79 V N 2.172 122.079 119.914 -0.011 0.000 2.808 79 V HA 0.848 4.966 4.120 -0.002 0.000 0.308 79 V C 0.035 176.140 176.094 0.018 0.000 1.099 79 V CA 0.798 63.101 62.300 0.004 0.000 0.920 79 V CB 1.280 33.006 31.823 -0.162 0.000 1.014 79 V HN 1.670 nan 8.190 nan 0.000 0.425 80 G N 5.932 114.774 108.800 0.071 0.000 2.352 80 G HA2 0.289 4.248 3.960 -0.002 0.000 0.283 80 G HA3 0.289 4.248 3.960 -0.002 0.000 0.283 80 G C -3.554 171.255 174.900 -0.152 0.000 1.308 80 G CA -0.443 44.523 45.100 -0.224 0.000 0.892 80 G HN 0.653 nan 8.290 nan 0.000 0.504 81 P HA 0.417 nan 4.420 nan 0.000 0.271 81 P C 0.084 177.154 177.300 -0.383 0.000 1.218 81 P CA -0.326 62.293 63.100 -0.802 0.000 0.780 81 P CB 1.052 32.440 31.700 -0.520 0.000 0.901 82 V N 4.049 123.768 119.914 -0.325 0.000 2.686 82 V HA 0.418 4.537 4.120 -0.002 0.000 0.295 82 V C 0.778 176.835 176.094 -0.061 0.000 1.057 82 V CA 0.001 62.235 62.300 -0.110 0.000 1.012 82 V CB 0.691 32.560 31.823 0.077 0.000 1.006 82 V HN 0.525 nan 8.190 nan 0.000 0.477 83 R N 0.875 121.342 120.500 -0.055 0.000 2.885 83 R HA 0.529 4.868 4.340 -0.002 0.000 0.260 83 R C -0.352 175.941 176.300 -0.011 0.000 1.107 83 R CA -0.777 55.285 56.100 -0.063 0.000 0.978 83 R CB 2.062 32.313 30.300 -0.082 0.000 1.227 83 R HN 0.719 nan 8.270 nan 0.000 0.473 84 S N 0.389 116.089 115.700 0.000 0.000 2.568 84 S HA 0.278 4.746 4.470 -0.002 0.000 0.282 84 S C -0.070 174.618 174.600 0.147 0.000 1.338 84 S CA -0.188 58.064 58.200 0.088 0.000 1.045 84 S CB 0.686 63.936 63.200 0.082 0.000 0.873 84 S HN 0.557 nan 8.310 nan 0.000 0.516 85 A N 3.470 126.451 122.820 0.268 0.000 2.304 85 A HA 0.721 5.039 4.320 -0.002 0.000 0.301 85 A C 0.132 177.858 177.584 0.236 0.000 1.132 85 A CA -0.624 51.594 52.037 0.301 0.000 0.819 85 A CB 0.502 19.706 19.000 0.341 0.000 1.094 85 A HN 0.662 nan 8.150 nan 0.000 0.492 86 R N 0.793 121.410 120.500 0.194 0.000 2.807 86 R HA 0.315 4.653 4.340 -0.002 0.000 0.276 86 R C 0.270 176.353 176.300 -0.361 0.000 0.979 86 R CA -0.657 55.310 56.100 -0.220 0.000 0.928 86 R CB 1.178 31.051 30.300 -0.711 0.000 1.191 86 R HN 0.919 nan 8.270 nan 0.000 0.471 87 E N 0.773 120.729 120.200 -0.407 0.000 2.048 87 E HA -0.257 4.091 4.350 -0.002 0.000 0.202 87 E C 1.551 177.990 176.600 -0.269 0.000 1.021 87 E CA 2.489 58.722 56.400 -0.279 0.000 0.825 87 E CB -0.393 29.212 29.700 -0.158 0.000 0.756 87 E HN 0.641 nan 8.360 nan 0.000 0.454 88 Y N -1.527 118.655 120.300 -0.196 0.000 2.298 88 Y HA -0.180 4.369 4.550 -0.002 0.000 0.287 88 Y C 1.888 177.653 175.900 -0.224 0.000 1.164 88 Y CA 0.583 58.521 58.100 -0.271 0.000 1.229 88 Y CB -0.861 37.351 38.460 -0.414 0.000 0.977 88 Y HN -0.028 nan 8.280 nan 0.000 0.538 89 F N 0.066 119.953 119.950 -0.106 0.000 2.206 89 F HA -0.064 4.461 4.527 -0.002 0.000 0.298 89 F C 2.388 178.147 175.800 -0.068 0.000 1.090 89 F CA 0.410 58.441 58.000 0.051 0.000 1.323 89 F CB -0.933 38.161 39.000 0.157 0.000 1.028 89 F HN -0.055 nan 8.300 nan 0.000 0.492 90 V N -0.527 119.275 119.914 -0.188 0.000 2.343 90 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 90 V C 2.268 178.200 176.094 -0.270 0.000 1.051 90 V CA 2.400 64.334 62.300 -0.610 0.000 1.036 90 V CB -1.179 30.297 31.823 -0.579 0.000 0.654 90 V HN 0.344 nan 8.190 nan 0.000 0.451 91 T N 0.506 114.977 114.554 -0.139 0.000 2.746 91 T HA -0.134 4.214 4.350 -0.002 0.000 0.267 91 T C 1.872 176.569 174.700 -0.005 0.000 1.039 91 T CA 1.554 63.613 62.100 -0.069 0.000 1.142 91 T CB -0.289 68.550 68.868 -0.047 0.000 0.866 91 T HN 0.306 nan 8.240 nan 0.000 0.444 92 L N 0.657 121.917 121.223 0.061 0.000 2.056 92 L HA -0.061 4.278 4.340 -0.002 0.000 0.207 92 L C 2.897 179.907 176.870 0.233 0.000 1.078 92 L CA 1.007 55.934 54.840 0.145 0.000 0.749 92 L CB -0.642 41.541 42.059 0.208 0.000 0.901 92 L HN 0.262 nan 8.230 nan 0.000 0.433 93 S N 0.312 116.147 115.700 0.226 0.000 2.370 93 S HA -0.229 4.240 4.470 -0.002 0.000 0.226 93 S C 1.676 176.421 174.600 0.241 0.000 1.033 93 S CA 1.912 60.283 58.200 0.285 0.000 1.011 93 S CB -0.444 62.944 63.200 0.313 0.000 0.852 93 S HN 0.484 nan 8.310 nan 0.000 0.457 94 N N 0.206 118.957 118.700 0.085 0.000 2.364 94 N HA -0.052 4.686 4.740 -0.002 0.000 0.183 94 N C 1.762 177.271 175.510 -0.001 0.000 1.022 94 N CA 0.584 53.655 53.050 0.034 0.000 0.883 94 N CB -0.383 38.083 38.487 -0.035 0.000 0.965 94 N HN 0.542 nan 8.380 nan 0.000 0.438 95 G N -0.270 108.504 108.800 -0.042 0.000 2.501 95 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.220 95 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.220 95 G C 0.623 175.117 174.900 -0.677 0.000 1.114 95 G CA 0.671 45.550 45.100 -0.368 0.000 0.757 95 G HN 0.312 nan 8.290 nan 0.000 0.559 96 F N -1.017 118.966 119.950 0.056 0.000 2.772 96 F HA 0.278 4.804 4.527 -0.002 0.000 0.316 96 F C 0.626 176.463 175.800 0.062 0.000 1.114 96 F CA -0.832 57.207 58.000 0.065 0.000 1.191 96 F CB 0.201 39.245 39.000 0.073 0.000 1.065 96 F HN 0.088 nan 8.300 nan 0.000 0.534 97 D N 1.506 122.004 120.400 0.163 0.000 2.751 97 D HA -0.191 4.448 4.640 -0.002 0.000 0.233 97 D C -0.150 176.235 176.300 0.143 0.000 1.149 97 D CA 0.675 54.745 54.000 0.115 0.000 0.682 97 D CB -0.660 40.191 40.800 0.084 0.000 1.068 97 D HN 0.253 nan 8.370 nan 0.000 0.429 98 S N -0.432 115.386 115.700 0.197 0.000 2.592 98 S HA 0.384 4.852 4.470 -0.002 0.000 0.271 98 S C 0.935 175.634 174.600 0.165 0.000 1.326 98 S CA -0.841 57.472 58.200 0.188 0.000 1.024 98 S CB 1.163 64.493 63.200 0.218 0.000 0.921 98 S HN 0.310 nan 8.310 nan 0.000 0.527 99 I N 2.195 122.846 120.570 0.136 0.000 2.517 99 I HA 0.068 4.237 4.170 -0.002 0.000 0.285 99 I C -0.267 175.985 176.117 0.225 0.000 1.106 99 I CA 0.048 61.409 61.300 0.102 0.000 1.402 99 I CB 0.015 38.066 38.000 0.085 0.000 1.399 99 I HN 0.528 nan 8.210 nan 0.000 0.535 100 F N 8.397 128.404 119.950 0.094 0.000 2.413 100 F HA 0.367 4.892 4.527 -0.002 0.000 0.359 100 F C -0.184 175.783 175.800 0.279 0.000 1.122 100 F CA -0.427 57.667 58.000 0.157 0.000 1.160 100 F CB 0.534 39.610 39.000 0.126 0.000 1.146 100 F HN 0.021 nan 8.300 nan 0.000 0.514 101 V N 7.407 127.238 119.914 -0.139 0.000 2.435 101 V HA 0.467 4.586 4.120 -0.002 0.000 0.290 101 V C -0.041 175.958 176.094 -0.159 0.000 1.030 101 V CA -0.426 61.859 62.300 -0.024 0.000 0.881 101 V CB 1.227 33.043 31.823 -0.013 0.000 0.983 101 V HN 0.875 nan 8.190 nan 0.000 0.445 102 H N 2.167 121.133 119.070 -0.173 0.000 3.054 102 H HA 0.533 5.088 4.556 -0.002 0.000 0.271 102 H C -1.516 173.791 175.328 -0.036 0.000 1.551 102 H CA -0.948 54.997 56.048 -0.172 0.000 1.196 102 H CB 1.774 31.364 29.762 -0.287 0.000 1.867 102 H HN 0.692 nan 8.280 nan 0.000 0.637 103 H N -0.466 118.446 119.070 -0.264 0.000 3.243 103 H HA 0.457 5.012 4.556 -0.003 0.000 0.330 103 H C -0.208 174.948 175.328 -0.287 0.000 1.269 103 H CA 0.235 56.033 56.048 -0.416 0.000 1.632 103 H CB -0.010 29.596 29.762 -0.260 0.000 1.982 103 H HN 1.300 nan 8.280 nan 0.000 0.536 104 G N 2.236 110.905 108.800 -0.218 0.000 2.710 104 G HA2 0.001 3.960 3.960 -0.002 0.000 0.668 104 G HA3 0.001 3.960 3.960 -0.002 0.000 0.668 104 G C -1.651 173.246 174.900 -0.006 0.000 1.320 104 G CA -0.260 44.688 45.100 -0.255 0.000 0.860 104 G HN 0.851 nan 8.290 nan 0.000 0.538 105 W N -1.905 119.466 121.300 0.118 0.000 2.986 105 W HA 0.759 5.418 4.660 -0.002 0.000 0.345 105 W C 0.016 176.558 176.519 0.038 0.000 1.191 105 W CA -1.021 56.383 57.345 0.098 0.000 1.170 105 W CB -0.062 29.462 29.460 0.107 0.000 1.438 105 W HN 1.731 nan 8.180 nan 0.000 0.567 106 S N -0.290 115.566 115.700 0.260 0.000 2.672 106 S HA 0.602 5.071 4.470 -0.002 0.000 0.276 106 S C -1.922 172.656 174.600 -0.038 0.000 1.207 106 S CA -0.891 57.367 58.200 0.097 0.000 1.002 106 S CB 2.142 65.364 63.200 0.037 0.000 0.998 106 S HN 0.287 nan 8.310 nan 0.000 0.542 107 P HA -0.053 nan 4.420 nan 0.000 0.214 107 P C 1.786 178.968 177.300 -0.196 0.000 1.163 107 P CA 1.899 64.921 63.100 -0.130 0.000 0.889 107 P CB -0.535 31.126 31.700 -0.065 0.000 0.790 108 G N -0.044 108.674 108.800 -0.137 0.000 2.491 108 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 108 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 108 G C 1.689 176.460 174.900 -0.215 0.000 1.180 108 G CA 1.206 46.218 45.100 -0.148 0.000 0.774 108 G HN 0.347 nan 8.290 nan 0.000 0.562 109 A N 0.504 123.198 122.820 -0.210 0.000 1.940 109 A HA -0.065 4.253 4.320 -0.002 0.000 0.219 109 A C 2.225 179.534 177.584 -0.459 0.000 1.176 109 A CA 2.213 54.108 52.037 -0.237 0.000 0.631 109 A CB -0.435 18.525 19.000 -0.067 0.000 0.814 109 A HN 0.409 nan 8.150 nan 0.000 0.446 110 K N -0.335 119.609 120.400 -0.761 0.000 1.985 110 K HA -0.197 4.121 4.320 -0.002 0.000 0.210 110 K C 1.897 178.030 176.600 -0.779 0.000 1.047 110 K CA 1.589 57.035 56.287 -1.403 0.000 0.932 110 K CB -0.202 31.451 32.500 -1.412 0.000 0.716 110 K HN 0.234 nan 8.250 nan 0.000 0.439 111 K N 0.981 121.098 120.400 -0.472 0.000 2.063 111 K HA -0.204 4.114 4.320 -0.002 0.000 0.208 111 K C 2.220 178.673 176.600 -0.245 0.000 1.048 111 K CA 1.412 57.526 56.287 -0.287 0.000 0.928 111 K CB -0.379 32.003 32.500 -0.197 0.000 0.713 111 K HN 0.370 nan 8.250 nan 0.000 0.442 112 Q N 0.562 120.206 119.800 -0.260 0.000 2.002 112 Q HA -0.104 4.235 4.340 -0.002 0.000 0.204 112 Q C 2.236 178.105 176.000 -0.218 0.000 0.988 112 Q CA 1.471 57.146 55.803 -0.213 0.000 0.843 112 Q CB -0.073 28.531 28.738 -0.224 0.000 0.908 112 Q HN 0.232 nan 8.270 nan 0.000 0.420 113 L N 0.144 121.175 121.223 -0.319 0.000 2.217 113 L HA -0.132 4.207 4.340 -0.002 0.000 0.211 113 L C 1.939 178.717 176.870 -0.153 0.000 1.107 113 L CA 0.913 55.552 54.840 -0.335 0.000 0.783 113 L CB -0.221 41.451 42.059 -0.645 0.000 0.919 113 L HN 0.255 nan 8.230 nan 0.000 0.442 114 E N -0.636 119.463 120.200 -0.167 0.000 2.427 114 E HA -0.053 4.296 4.350 -0.002 0.000 0.196 114 E C 1.683 178.297 176.600 0.022 0.000 1.028 114 E CA 0.421 56.826 56.400 0.008 0.000 0.864 114 E CB 0.160 29.825 29.700 -0.060 0.000 0.813 114 E HN 0.302 nan 8.360 nan 0.000 0.514 115 S N -0.338 115.344 115.700 -0.031 0.000 2.605 115 S HA 0.155 4.623 4.470 -0.002 0.000 0.217 115 S C 1.132 175.741 174.600 0.017 0.000 0.958 115 S CA 0.484 58.675 58.200 -0.015 0.000 0.919 115 S CB 0.769 63.940 63.200 -0.049 0.000 0.780 115 S HN 0.482 nan 8.310 nan 0.000 0.507 116 G N 1.111 109.945 108.800 0.057 0.000 2.132 116 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.228 116 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.228 116 G C 0.806 175.736 174.900 0.049 0.000 1.000 116 G CA 0.247 45.400 45.100 0.088 0.000 0.693 116 G HN 0.586 nan 8.290 nan 0.000 0.515 117 A N -1.014 121.803 122.820 -0.005 0.000 1.972 117 A HA 0.610 4.929 4.320 -0.002 0.000 0.219 117 A C 1.529 179.092 177.584 -0.036 0.000 1.169 117 A CA 2.545 54.550 52.037 -0.053 0.000 0.635 117 A CB -0.068 18.851 19.000 -0.134 0.000 0.810 117 A HN 2.508 nan 8.150 nan 0.000 0.446 118 A N -1.337 121.501 122.820 0.029 0.000 2.583 118 A HA 0.493 4.812 4.320 -0.002 0.000 0.292 118 A C -1.966 175.725 177.584 0.178 0.000 1.045 118 A CA -0.725 51.345 52.037 0.054 0.000 0.672 118 A CB 0.281 19.260 19.000 -0.034 0.000 1.283 118 A HN 0.048 nan 8.150 nan 0.000 0.419 119 D N 2.052 122.451 120.400 -0.002 0.000 2.346 119 D HA 0.443 5.082 4.640 -0.002 0.000 0.260 119 D C -0.287 175.956 176.300 -0.094 0.000 1.252 119 D CA 1.203 54.984 54.000 -0.364 0.000 0.895 119 D CB 0.083 40.281 40.800 -1.004 0.000 1.097 119 D HN 0.484 nan 8.370 nan 0.000 0.489 123 G N 2.181 110.102 108.800 -1.465 0.000 2.485 123 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.221 123 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.221 123 G C 1.498 175.613 174.900 -1.309 0.000 1.115 123 G CA 0.851 44.440 45.100 -2.519 0.000 0.751 123 G HN 0.567 nan 8.290 nan 0.000 0.567 124 L N 0.545 121.340 121.223 -0.714 0.000 2.042 124 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 124 L C 2.219 178.895 176.870 -0.324 0.000 1.076 124 L CA 1.419 56.046 54.840 -0.355 0.000 0.749 124 L CB -0.392 41.474 42.059 -0.321 0.000 0.893 124 L HN 0.145 nan 8.230 nan 0.000 0.432 125 D N -0.601 119.586 120.400 -0.355 0.000 2.317 125 D HA -0.066 4.573 4.640 -0.002 0.000 0.211 125 D C 1.326 177.223 176.300 -0.672 0.000 0.966 125 D CA 1.144 54.857 54.000 -0.479 0.000 0.876 125 D CB 0.188 40.638 40.800 -0.584 0.000 0.927 125 D HN 0.343 nan 8.370 nan 0.000 0.519 126 F N 0.202 119.962 119.950 -0.316 0.000 2.729 126 F HA 0.156 4.682 4.527 -0.002 0.000 0.315 126 F C 0.501 176.227 175.800 -0.123 0.000 1.102 126 F CA -1.001 56.897 58.000 -0.169 0.000 1.204 126 F CB 0.312 39.291 39.000 -0.036 0.000 1.052 126 F HN -0.343 nan 8.300 nan 0.000 0.551 127 D N 1.025 121.367 120.400 -0.096 0.000 2.368 127 D HA 0.356 4.994 4.640 -0.002 0.000 0.268 127 D C 1.197 177.528 176.300 0.052 0.000 1.298 127 D CA 1.641 55.630 54.000 -0.018 0.000 0.938 127 D CB 0.373 41.141 40.800 -0.053 0.000 1.101 127 D HN 0.535 nan 8.370 nan 0.000 0.509 128 G N 1.957 110.836 108.800 0.131 0.000 2.336 128 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.194 128 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.194 128 G C 0.792 175.750 174.900 0.097 0.000 0.999 128 G CA 0.591 45.752 45.100 0.101 0.000 0.669 128 G HN 0.677 nan 8.290 nan 0.000 0.482 129 S N -0.396 115.375 115.700 0.118 0.000 3.600 129 S HA 0.399 4.867 4.470 -0.002 0.000 0.179 129 S C 1.792 176.380 174.600 -0.021 0.000 0.816 129 S CA 0.494 58.716 58.200 0.037 0.000 0.916 129 S CB -0.281 62.932 63.200 0.022 0.000 1.164 129 S HN 0.281 nan 8.310 nan 0.000 0.709 130 L N 0.227 121.494 121.223 0.073 0.000 2.478 130 L HA 0.362 4.701 4.340 -0.002 0.000 0.223 130 L C -0.330 176.710 176.870 0.283 0.000 1.140 130 L CA 0.676 55.505 54.840 -0.018 0.000 0.842 130 L CB -0.290 41.770 42.059 0.001 0.000 0.953 130 L HN 0.191 nan 8.230 nan 0.000 0.452 131 F N -0.658 119.375 119.950 0.137 0.000 2.495 131 F HA 0.398 4.923 4.527 -0.002 0.000 0.327 131 F C -0.029 175.918 175.800 0.246 0.000 1.103 131 F CA -1.170 56.880 58.000 0.083 0.000 0.949 131 F CB 1.450 40.387 39.000 -0.104 0.000 1.142 131 F HN -0.067 nan 8.300 nan 0.000 0.457 132 W N 2.706 124.155 121.300 0.249 0.000 2.850 132 W HA 0.837 5.495 4.660 -0.003 0.000 0.349 132 W C -1.544 175.100 176.519 0.209 0.000 1.133 132 W CA -1.322 56.145 57.345 0.203 0.000 1.117 132 W CB 0.815 30.382 29.460 0.179 0.000 1.442 132 W HN 0.253 nan 8.180 nan 0.000 0.575 133 R N 1.819 122.588 120.500 0.449 0.000 2.343 133 R HA 0.641 4.979 4.340 -0.002 0.000 0.320 133 R C -0.167 176.325 176.300 0.321 0.000 0.956 133 R CA -0.831 55.434 56.100 0.274 0.000 0.836 133 R CB 1.150 31.547 30.300 0.162 0.000 1.151 133 R HN 0.650 nan 8.270 nan 0.000 0.450 134 A N 2.117 125.076 122.820 0.232 0.000 2.440 134 A HA 0.115 4.434 4.320 -0.002 0.000 0.251 134 A C 0.516 178.037 177.584 -0.105 0.000 1.089 134 A CA -0.176 51.892 52.037 0.053 0.000 0.779 134 A CB 0.250 19.097 19.000 -0.255 0.000 1.022 134 A HN 0.847 nan 8.150 nan 0.000 0.492 135 D N 1.238 121.619 120.400 -0.033 0.000 2.350 135 D HA -0.083 4.556 4.640 -0.002 0.000 0.213 135 D C 0.687 176.993 176.300 0.010 0.000 1.031 135 D CA 0.623 54.623 54.000 0.000 0.000 0.861 135 D CB -0.333 40.507 40.800 0.066 0.000 0.926 135 D HN 0.553 nan 8.370 nan 0.000 0.520 136 F N -0.369 119.632 119.950 0.085 0.000 2.765 136 F HA 0.501 5.026 4.527 -0.002 0.000 0.302 136 F C 0.152 176.005 175.800 0.088 0.000 1.111 136 F CA -0.925 57.117 58.000 0.071 0.000 1.359 136 F CB 0.057 39.092 39.000 0.057 0.000 1.097 136 F HN -0.239 nan 8.300 nan 0.000 0.577 137 S N -0.205 115.234 115.700 -0.435 0.000 2.627 137 S HA 0.550 5.019 4.470 -0.002 0.000 0.283 137 S C -0.866 173.658 174.600 -0.127 0.000 1.127 137 S CA -1.030 57.030 58.200 -0.233 0.000 0.863 137 S CB 2.162 65.148 63.200 -0.356 0.000 1.121 137 S HN 0.138 nan 8.310 nan 0.000 0.479 138 K N 1.068 121.442 120.400 -0.044 0.000 2.166 138 K HA 0.554 4.873 4.320 -0.002 0.000 0.245 138 K C -2.814 173.736 176.600 -0.083 0.000 0.967 138 K CA -2.253 54.008 56.287 -0.045 0.000 0.863 138 K CB 0.808 33.298 32.500 -0.017 0.000 1.107 138 K HN 0.257 nan 8.250 nan 0.000 0.436 139 P HA 0.015 nan 4.420 nan 0.000 0.269 139 P C -2.211 174.902 177.300 -0.311 0.000 1.215 139 P CA -0.757 62.227 63.100 -0.193 0.000 0.780 139 P CB 0.124 31.735 31.700 -0.149 0.000 0.898 140 P HA 0.202 nan 4.420 nan 0.000 0.250 140 P C -0.359 176.606 177.300 -0.558 0.000 1.808 140 P CA 0.144 62.944 63.100 -0.500 0.000 1.117 140 P CB 0.128 31.544 31.700 -0.474 0.000 1.602 141 H N 0.647 119.607 119.070 -0.183 0.000 2.528 141 H HA 0.168 4.723 4.556 -0.002 0.000 0.282 141 H C 0.879 176.102 175.328 -0.174 0.000 1.097 141 H CA -0.004 55.938 56.048 -0.177 0.000 1.121 141 H CB 0.146 29.827 29.762 -0.136 0.000 1.590 141 H HN 0.329 nan 8.280 nan 0.000 0.553 142 N N -0.260 118.375 118.700 -0.108 0.000 2.235 142 N HA -0.034 4.705 4.740 -0.002 0.000 0.231 142 N C -0.193 175.287 175.510 -0.049 0.000 1.177 142 N CA -0.153 52.859 53.050 -0.064 0.000 0.874 142 N CB 0.554 38.990 38.487 -0.085 0.000 1.097 142 N HN -0.113 nan 8.380 nan 0.000 0.518 143 S N 0.610 116.178 115.700 -0.219 0.000 2.410 143 S HA 0.465 4.933 4.470 -0.002 0.000 0.304 143 S C -1.332 172.976 174.600 -0.487 0.000 1.095 143 S CA -0.390 57.725 58.200 -0.142 0.000 1.089 143 S CB -0.025 63.238 63.200 0.105 0.000 0.968 143 S HN 0.232 nan 8.310 nan 0.000 0.480 144 Y N 1.861 121.818 120.300 -0.572 0.000 2.633 144 Y HA 0.733 5.281 4.550 -0.003 0.000 0.339 144 Y C 0.811 175.826 175.900 -1.474 0.000 1.045 144 Y CA -0.758 56.741 58.100 -1.002 0.000 1.098 144 Y CB 2.041 39.745 38.460 -1.259 0.000 1.296 144 Y HN 0.606 nan 8.280 nan 0.000 0.494 145 T N -0.313 113.542 114.554 -1.166 0.000 2.647 145 T HA 0.736 5.085 4.350 -0.002 0.000 0.295 145 T C -1.437 172.998 174.700 -0.441 0.000 1.126 145 T CA -0.325 61.238 62.100 -0.896 0.000 1.040 145 T CB 1.014 69.264 68.868 -1.030 0.000 1.472 145 T HN 0.845 nan 8.240 nan 0.000 0.500 146 S N -0.198 115.428 115.700 -0.123 0.000 2.607 146 S HA 0.445 4.914 4.470 -0.002 0.000 0.273 146 S C 0.083 174.652 174.600 -0.052 0.000 1.148 146 S CA -0.597 57.563 58.200 -0.065 0.000 0.833 146 S CB 1.046 64.193 63.200 -0.090 0.000 1.130 146 S HN 0.750 nan 8.310 nan 0.000 0.470 147 Y N 1.449 121.640 120.300 -0.181 0.000 2.207 147 Y HA -0.095 4.454 4.550 -0.002 0.000 0.287 147 Y C 1.817 177.674 175.900 -0.073 0.000 1.156 147 Y CA 2.238 60.246 58.100 -0.153 0.000 1.182 147 Y CB -0.644 37.716 38.460 -0.166 0.000 0.979 147 Y HN 0.954 nan 8.280 nan 0.000 0.521 148 D N -1.383 118.912 120.400 -0.174 0.000 2.117 148 D HA -0.233 4.406 4.640 -0.002 0.000 0.197 148 D C 1.830 178.131 176.300 0.002 0.000 0.987 148 D CA 1.604 55.492 54.000 -0.185 0.000 0.829 148 D CB -0.278 40.444 40.800 -0.130 0.000 0.961 148 D HN 0.326 nan 8.370 nan 0.000 0.460 149 Y N 0.289 120.535 120.300 -0.091 0.000 2.314 149 Y HA 0.049 4.597 4.550 -0.002 0.000 0.293 149 Y C 2.215 178.027 175.900 -0.146 0.000 1.129 149 Y CA 0.199 58.253 58.100 -0.075 0.000 1.201 149 Y CB -0.670 37.793 38.460 0.004 0.000 0.999 149 Y HN 0.133 nan 8.280 nan 0.000 0.541 150 I N -0.217 120.349 120.570 -0.006 0.000 2.286 150 I HA -0.306 3.863 4.170 -0.002 0.000 0.248 150 I C 2.161 178.227 176.117 -0.085 0.000 1.115 150 I CA 1.360 62.619 61.300 -0.068 0.000 1.392 150 I CB -0.277 37.715 38.000 -0.014 0.000 1.065 150 I HN 0.047 nan 8.210 nan 0.000 0.418 151 K N 0.650 120.934 120.400 -0.194 0.000 2.026 151 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 151 K C 2.134 178.683 176.600 -0.085 0.000 1.048 151 K CA 1.046 57.217 56.287 -0.193 0.000 0.929 151 K CB -0.017 32.263 32.500 -0.367 0.000 0.713 151 K HN 0.030 nan 8.250 nan 0.000 0.439 152 K N 0.485 120.848 120.400 -0.062 0.000 2.103 152 K HA -0.093 4.225 4.320 -0.002 0.000 0.207 152 K C 2.041 178.621 176.600 -0.033 0.000 1.048 152 K CA 1.492 57.760 56.287 -0.032 0.000 0.930 152 K CB -0.420 32.073 32.500 -0.011 0.000 0.716 152 K HN 0.184 nan 8.250 nan 0.000 0.444 153 A N 0.946 123.721 122.820 -0.075 0.000 2.014 153 A HA 0.042 4.360 4.320 -0.002 0.000 0.218 153 A C 2.315 179.867 177.584 -0.053 0.000 1.163 153 A CA 1.603 53.571 52.037 -0.117 0.000 0.652 153 A CB -0.345 18.374 19.000 -0.467 0.000 0.808 153 A HN 0.271 nan 8.150 nan 0.000 0.449 154 A N -0.011 122.812 122.820 0.006 0.000 1.929 154 A HA -0.075 4.243 4.320 -0.002 0.000 0.216 154 A C 1.819 179.391 177.584 -0.019 0.000 1.176 154 A CA 1.359 53.447 52.037 0.084 0.000 0.628 154 A CB -0.404 18.695 19.000 0.163 0.000 0.816 154 A HN 0.582 nan 8.150 nan 0.000 0.444 155 E N -0.213 119.976 120.200 -0.019 0.000 2.265 155 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 155 E C 2.105 178.676 176.600 -0.047 0.000 0.996 155 E CA 1.264 57.649 56.400 -0.024 0.000 0.832 155 E CB -0.101 29.588 29.700 -0.018 0.000 0.756 155 E HN 0.750 nan 8.360 nan 0.000 0.491 156 Q N 0.004 119.768 119.800 -0.061 0.000 2.204 156 Q HA -0.007 4.332 4.340 -0.002 0.000 0.198 156 Q C 1.506 177.421 176.000 -0.142 0.000 0.946 156 Q CA 0.663 56.428 55.803 -0.063 0.000 0.859 156 Q CB 0.173 28.911 28.738 -0.000 0.000 0.946 156 Q HN -0.083 nan 8.270 nan 0.000 0.474 157 K N -0.011 120.214 120.400 -0.292 0.000 2.444 157 K HA 0.103 4.422 4.320 -0.002 0.000 0.193 157 K C 0.512 176.832 176.600 -0.467 0.000 1.024 157 K CA 0.523 56.488 56.287 -0.536 0.000 1.077 157 K CB 0.362 32.128 32.500 -1.223 0.000 0.833 157 K HN 0.330 nan 8.250 nan 0.000 0.517 158 G N 0.855 109.511 108.800 -0.240 0.000 2.246 158 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.273 158 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.273 158 G C -0.672 174.264 174.900 0.058 0.000 1.055 158 G CA -0.124 44.934 45.100 -0.070 0.000 0.851 158 G HN 0.140 nan 8.290 nan 0.000 0.500 159 Y N 0.781 121.106 120.300 0.042 0.000 2.319 159 Y HA 0.390 4.938 4.550 -0.002 0.000 0.328 159 Y C 1.353 177.286 175.900 0.055 0.000 1.133 159 Y CA -1.610 56.523 58.100 0.055 0.000 1.265 159 Y CB 0.861 39.358 38.460 0.062 0.000 1.218 159 Y HN 0.296 nan 8.280 nan 0.000 0.508 160 K N 3.887 124.424 120.400 0.229 0.000 2.368 160 K HA 0.148 4.466 4.320 -0.002 0.000 0.282 160 K C -0.047 176.639 176.600 0.144 0.000 1.035 160 K CA 0.052 56.428 56.287 0.148 0.000 0.973 160 K CB 0.840 33.410 32.500 0.117 0.000 0.957 160 K HN 0.791 nan 8.250 nan 0.000 0.474 161 L N 0.886 122.184 121.223 0.125 0.000 2.590 161 L HA 0.127 4.466 4.340 -0.002 0.000 0.227 161 L C 0.373 177.317 176.870 0.123 0.000 1.099 161 L CA 0.350 55.268 54.840 0.131 0.000 0.872 161 L CB 0.172 42.300 42.059 0.115 0.000 1.088 161 L HN 0.557 nan 8.230 nan 0.000 0.479 162 K N 1.164 121.626 120.400 0.103 0.000 2.345 162 K HA 0.521 4.840 4.320 -0.002 0.000 0.255 162 K C -0.996 175.656 176.600 0.087 0.000 0.934 162 K CA -0.434 55.909 56.287 0.093 0.000 0.801 162 K CB 2.163 34.711 32.500 0.079 0.000 1.137 162 K HN -0.032 nan 8.250 nan 0.000 0.424 163 Q N 0.929 120.781 119.800 0.087 0.000 2.721 163 Q HA 0.284 4.623 4.340 -0.002 0.000 0.282 163 Q C -1.615 174.437 176.000 0.086 0.000 0.932 163 Q CA -1.024 54.829 55.803 0.083 0.000 0.816 163 Q CB 1.296 30.087 28.738 0.087 0.000 1.506 163 Q HN 0.402 nan 8.270 nan 0.000 0.399 164 E N 1.198 121.446 120.200 0.081 0.000 2.216 164 E HA 0.476 4.825 4.350 -0.002 0.000 0.279 164 E C -0.823 175.836 176.600 0.099 0.000 0.997 164 E CA -0.621 55.831 56.400 0.086 0.000 0.817 164 E CB 1.922 31.666 29.700 0.073 0.000 1.096 164 E HN 0.605 nan 8.360 nan 0.000 0.393 165 T N 0.925 115.551 114.554 0.121 0.000 2.856 165 T HA 0.267 4.615 4.350 -0.002 0.000 0.283 165 T C -0.183 174.605 174.700 0.147 0.000 1.008 165 T CA -1.040 61.149 62.100 0.148 0.000 0.997 165 T CB 1.063 70.061 68.868 0.216 0.000 0.992 165 T HN 0.316 nan 8.240 nan 0.000 0.454 166 N N 4.803 123.579 118.700 0.126 0.000 2.440 166 N HA 0.249 4.988 4.740 -0.002 0.000 0.265 166 N C -1.987 173.624 175.510 0.168 0.000 1.239 166 N CA -1.188 51.932 53.050 0.117 0.000 0.909 166 N CB 0.482 39.019 38.487 0.082 0.000 1.066 166 N HN 0.506 nan 8.380 nan 0.000 0.474 167 P HA 0.015 nan 4.420 nan 0.000 0.270 167 P C -0.436 176.995 177.300 0.219 0.000 1.223 167 P CA -0.394 62.849 63.100 0.238 0.000 0.785 167 P CB 0.757 32.596 31.700 0.233 0.000 0.923 168 L N 0.920 122.288 121.223 0.242 0.000 2.490 168 L HA 0.265 4.603 4.340 -0.002 0.000 0.245 168 L C 0.637 177.414 176.870 -0.155 0.000 1.185 168 L CA -0.387 54.471 54.840 0.030 0.000 0.813 168 L CB -0.712 41.302 42.059 -0.074 0.000 1.233 168 L HN 0.295 nan 8.230 nan 0.000 0.489 169 L N 0.449 121.483 121.223 -0.314 0.000 2.272 169 L HA 0.507 4.845 4.340 -0.002 0.000 0.289 169 L C -1.070 175.503 176.870 -0.495 0.000 1.032 169 L CA 0.397 55.087 54.840 -0.249 0.000 0.810 169 L CB 0.162 42.167 42.059 -0.089 0.000 1.205 169 L HN 0.184 nan 8.230 nan 0.000 0.422 170 F N 2.354 122.349 119.950 0.075 0.000 2.598 170 F HA 0.598 5.123 4.527 -0.002 0.000 0.327 170 F C 0.276 176.115 175.800 0.064 0.000 1.057 170 F CA -0.533 57.525 58.000 0.097 0.000 0.957 170 F CB 1.688 40.759 39.000 0.118 0.000 1.278 170 F HN 0.579 nan 8.300 nan 0.000 0.484 171 Q N -0.580 119.393 119.800 0.288 0.000 2.293 171 Q HA 0.773 5.112 4.340 -0.002 0.000 0.216 171 Q C -0.838 175.266 176.000 0.175 0.000 1.003 171 Q CA -0.817 55.094 55.803 0.179 0.000 0.995 171 Q CB 1.893 30.719 28.738 0.147 0.000 1.172 171 Q HN 0.647 nan 8.270 nan 0.000 0.518 180 E N 0.063 120.274 120.200 0.019 0.000 9.206 180 E HA -0.138 4.211 4.350 -0.002 0.000 0.451 180 E C -1.549 175.029 176.600 -0.037 0.000 1.404 180 E CA 1.190 57.580 56.400 -0.018 0.000 2.438 180 E CB -0.616 29.130 29.700 0.077 0.000 1.038 180 E HN 0.377 nan 8.360 nan 0.000 0.406 181 S N 0.562 116.150 115.700 -0.186 0.000 2.481 181 S HA 0.503 4.971 4.470 -0.002 0.000 0.262 181 S C -2.065 172.390 174.600 -0.242 0.000 1.061 181 S CA -0.703 57.439 58.200 -0.098 0.000 1.039 181 S CB 0.044 63.264 63.200 0.032 0.000 1.170 181 S HN 0.408 nan 8.310 nan 0.000 0.437 182 Y N 3.243 123.619 120.300 0.126 0.000 2.393 182 Y HA 0.577 5.126 4.550 -0.002 0.000 0.341 182 Y C 0.622 176.677 175.900 0.258 0.000 0.988 182 Y CA -0.842 57.375 58.100 0.194 0.000 1.078 182 Y CB 1.451 40.055 38.460 0.240 0.000 1.203 182 Y HN 0.541 nan 8.280 nan 0.000 0.453 183 N N 1.060 119.960 118.700 0.334 0.000 2.459 183 N HA 0.638 5.376 4.740 -0.002 0.000 0.288 183 N C -1.453 174.139 175.510 0.137 0.000 1.186 183 N CA -0.625 52.569 53.050 0.240 0.000 0.917 183 N CB 2.511 41.095 38.487 0.162 0.000 1.219 183 N HN 0.432 nan 8.380 nan 0.000 0.525 184 V N 0.521 120.426 119.914 -0.015 0.000 3.007 184 V HA 0.633 4.752 4.120 -0.002 0.000 0.311 184 V C -1.363 174.710 176.094 -0.036 0.000 1.120 184 V CA -0.621 61.595 62.300 -0.140 0.000 0.980 184 V CB 2.163 33.555 31.823 -0.718 0.000 1.033 184 V HN 0.616 nan 8.190 nan 0.000 0.429 185 R N 2.854 123.339 120.500 -0.026 0.000 2.750 185 R HA 0.856 5.194 4.340 -0.002 0.000 0.281 185 R C -1.568 174.712 176.300 -0.033 0.000 0.972 185 R CA -0.502 55.584 56.100 -0.023 0.000 0.912 185 R CB 2.406 32.694 30.300 -0.020 0.000 1.187 185 R HN 0.560 nan 8.270 nan 0.000 0.464 186 V N 1.418 121.303 119.914 -0.049 0.000 2.525 186 V HA 0.313 4.432 4.120 -0.002 0.000 0.299 186 V C -1.171 174.821 176.094 -0.171 0.000 1.034 186 V CA -0.832 61.388 62.300 -0.134 0.000 0.863 186 V CB 1.843 33.586 31.823 -0.134 0.000 0.999 186 V HN 0.721 nan 8.190 nan 0.000 0.423 187 D N 2.543 122.822 120.400 -0.202 0.000 2.349 187 D HA 0.409 5.048 4.640 -0.002 0.000 0.232 187 D C -0.024 176.170 176.300 -0.177 0.000 1.071 187 D CA -0.136 53.790 54.000 -0.123 0.000 0.832 187 D CB 1.187 41.949 40.800 -0.062 0.000 1.086 187 D HN 0.486 nan 8.370 nan 0.000 0.504 188 Y N 2.063 122.368 120.300 0.009 0.000 2.507 188 Y HA 0.285 4.833 4.550 -0.002 0.000 0.263 188 Y C 1.881 177.778 175.900 -0.004 0.000 1.093 188 Y CA 0.005 58.107 58.100 0.003 0.000 1.285 188 Y CB 0.477 38.951 38.460 0.025 0.000 1.115 188 Y HN 0.490 nan 8.280 nan 0.000 0.533 189 G N 0.044 108.930 108.800 0.143 0.000 2.732 189 G HA2 0.270 4.228 3.960 -0.002 0.000 0.244 189 G HA3 0.270 4.228 3.960 -0.002 0.000 0.244 189 G C 0.092 175.021 174.900 0.049 0.000 1.226 189 G CA 0.268 45.415 45.100 0.079 0.000 0.860 189 G HN 0.118 nan 8.290 nan 0.000 0.583 190 T N -1.565 113.010 114.554 0.035 0.000 2.678 190 T HA 0.228 4.576 4.350 -0.002 0.000 0.260 190 T C 1.822 176.532 174.700 0.017 0.000 0.932 190 T CA -0.135 61.979 62.100 0.024 0.000 1.043 190 T CB 0.772 69.655 68.868 0.025 0.000 1.413 190 T HN 0.386 nan 8.240 nan 0.000 0.568 191 N N 1.757 120.466 118.700 0.015 0.000 2.069 191 N HA -0.179 4.559 4.740 -0.002 0.000 0.196 191 N C 1.544 177.061 175.510 0.012 0.000 1.024 191 N CA 2.465 55.522 53.050 0.012 0.000 0.869 191 N CB -0.154 38.340 38.487 0.012 0.000 1.035 191 N HN 0.631 nan 8.380 nan 0.000 0.434 192 N N -0.404 118.305 118.700 0.014 0.000 2.510 192 N HA 0.002 4.741 4.740 -0.002 0.000 0.186 192 N C 0.254 175.771 175.510 0.012 0.000 1.051 192 N CA 0.286 53.344 53.050 0.013 0.000 0.877 192 N CB -0.445 38.050 38.487 0.014 0.000 1.183 192 N HN 0.172 nan 8.380 nan 0.000 0.443 193 V N -0.918 119.005 119.914 0.015 0.000 2.644 193 V HA 0.637 4.756 4.120 -0.002 0.000 0.295 193 V C 0.082 176.186 176.094 0.016 0.000 1.053 193 V CA -0.489 61.819 62.300 0.012 0.000 0.987 193 V CB 1.212 33.043 31.823 0.014 0.000 1.006 193 V HN 0.179 nan 8.190 nan 0.000 0.472 194 T N 3.391 117.952 114.554 0.011 0.000 2.863 194 T HA 0.498 4.847 4.350 -0.002 0.000 0.285 194 T C -0.703 174.011 174.700 0.024 0.000 1.009 194 T CA -0.566 61.545 62.100 0.018 0.000 0.989 194 T CB 0.926 69.800 68.868 0.010 0.000 1.004 194 T HN 1.088 nan 8.240 nan 0.000 0.455 195 N N 4.291 123.024 118.700 0.055 0.000 2.701 195 N HA 0.351 5.089 4.740 -0.002 0.000 0.258 195 N C -1.825 173.757 175.510 0.121 0.000 1.262 195 N CA -0.462 52.641 53.050 0.088 0.000 0.780 195 N CB 0.714 39.278 38.487 0.129 0.000 1.380 195 N HN 0.375 nan 8.380 nan 0.000 0.548 196 L N 4.030 125.292 121.223 0.065 0.000 2.296 196 L HA 0.638 4.977 4.340 -0.002 0.000 0.286 196 L C -1.308 175.573 176.870 0.018 0.000 1.023 196 L CA -0.525 54.336 54.840 0.035 0.000 0.812 196 L CB 1.529 43.588 42.059 0.001 0.000 1.223 196 L HN 0.106 nan 8.230 nan 0.000 0.421 197 V N 4.760 124.677 119.914 0.005 0.000 2.555 197 V HA 0.600 4.718 4.120 -0.002 0.000 0.302 197 V C -0.567 175.406 176.094 -0.202 0.000 1.038 197 V CA -0.633 61.612 62.300 -0.092 0.000 0.887 197 V CB 1.807 33.646 31.823 0.025 0.000 0.991 197 V HN 0.831 nan 8.190 nan 0.000 0.434 198 E N 3.421 123.398 120.200 -0.372 0.000 2.293 198 E HA 0.596 4.945 4.350 -0.002 0.000 0.270 198 E C -2.017 174.270 176.600 -0.522 0.000 0.879 198 E CA -0.763 55.456 56.400 -0.301 0.000 0.756 198 E CB 2.692 32.303 29.700 -0.149 0.000 1.208 198 E HN 0.611 nan 8.360 nan 0.000 0.428 199 Y N 0.898 121.151 120.300 -0.077 0.000 2.331 199 Y HA 0.341 4.889 4.550 -0.002 0.000 0.334 199 Y C -0.557 175.412 175.900 0.116 0.000 0.960 199 Y CA -0.830 57.258 58.100 -0.020 0.000 1.130 199 Y CB 1.686 40.079 38.460 -0.112 0.000 1.164 199 Y HN 0.430 nan 8.280 nan 0.000 0.458 200 N N 2.226 121.083 118.700 0.263 0.000 2.407 200 N HA 0.208 4.947 4.740 -0.002 0.000 0.277 200 N C -1.561 174.065 175.510 0.193 0.000 0.995 200 N CA -0.835 52.336 53.050 0.201 0.000 0.903 200 N CB 1.419 39.955 38.487 0.081 0.000 1.218 200 N HN 0.477 nan 8.380 nan 0.000 0.487 201 Y N 1.796 122.044 120.300 -0.087 0.000 2.346 201 Y HA 0.068 4.617 4.550 -0.002 0.000 0.330 201 Y C -0.008 175.747 175.900 -0.240 0.000 1.178 201 Y CA -0.140 57.699 58.100 -0.436 0.000 1.331 201 Y CB 0.701 38.813 38.460 -0.579 0.000 1.253 201 Y HN 0.480 nan 8.280 nan 0.000 0.529 202 D N 6.187 126.059 120.400 -0.879 0.000 2.477 202 D HA 0.140 4.778 4.640 -0.002 0.000 0.239 202 D C 0.387 176.112 176.300 -0.958 0.000 1.102 202 D CA -0.177 53.388 54.000 -0.725 0.000 0.901 202 D CB 0.754 41.145 40.800 -0.680 0.000 1.026 202 D HN 0.744 nan 8.370 nan 0.000 0.515 203 K N 1.882 121.896 120.400 -0.644 0.000 2.077 203 K HA -0.260 4.059 4.320 -0.002 0.000 0.213 203 K C 1.562 177.945 176.600 -0.362 0.000 1.051 203 K CA 1.566 57.611 56.287 -0.404 0.000 0.929 203 K CB 0.246 32.655 32.500 -0.152 0.000 0.715 203 K HN 0.141 nan 8.250 nan 0.000 0.451 204 K N 0.522 120.723 120.400 -0.332 0.000 1.969 204 K HA -0.121 4.198 4.320 -0.002 0.000 0.216 204 K C 2.061 178.447 176.600 -0.356 0.000 1.048 204 K CA 1.757 57.879 56.287 -0.276 0.000 0.948 204 K CB -0.765 31.598 32.500 -0.229 0.000 0.726 204 K HN 0.219 nan 8.250 nan 0.000 0.442 205 A N 0.590 123.077 122.820 -0.556 0.000 2.024 205 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 205 A C 0.147 177.322 177.584 -0.681 0.000 1.164 205 A CA 1.779 53.344 52.037 -0.786 0.000 0.643 205 A CB -0.364 17.646 19.000 -1.650 0.000 0.806 205 A HN 0.499 nan 8.150 nan 0.000 0.451 206 E N -2.785 117.019 120.200 -0.660 0.000 2.759 206 E HA -0.207 4.141 4.350 -0.002 0.000 0.280 206 E C -0.407 176.139 176.600 -0.091 0.000 1.009 206 E CA 0.700 56.900 56.400 -0.334 0.000 0.849 206 E CB -2.441 27.228 29.700 -0.051 0.000 1.415 206 E HN 0.887 nan 8.360 nan 0.000 0.412 207 F N -2.397 117.391 119.950 -0.272 0.000 2.715 207 F HA 0.703 5.228 4.527 -0.002 0.000 0.318 207 F C -0.871 174.871 175.800 -0.097 0.000 1.141 207 F CA -1.769 56.242 58.000 0.017 0.000 0.950 207 F CB 0.667 39.715 39.000 0.080 0.000 1.374 207 F HN -0.195 nan 8.300 nan 0.000 0.477 208 Y N 0.017 120.662 120.300 0.576 0.000 2.387 208 Y HA 0.667 5.215 4.550 -0.002 0.000 0.330 208 Y C 0.303 176.362 175.900 0.264 0.000 1.133 208 Y CA -0.708 57.631 58.100 0.399 0.000 1.152 208 Y CB 1.986 40.624 38.460 0.297 0.000 1.215 208 Y HN 0.673 nan 8.280 nan 0.000 0.466 209 T N 3.200 117.957 114.554 0.337 0.000 2.888 209 T HA 0.568 4.917 4.350 -0.002 0.000 0.284 209 T C -0.698 173.997 174.700 -0.008 0.000 1.017 209 T CA -0.961 61.213 62.100 0.123 0.000 1.022 209 T CB 1.546 70.481 68.868 0.111 0.000 1.013 209 T HN 0.498 nan 8.240 nan 0.000 0.465 210 R N 0.856 121.248 120.500 -0.180 0.000 2.803 210 R HA 0.725 5.063 4.340 -0.002 0.000 0.276 210 R C -1.078 175.035 176.300 -0.311 0.000 0.978 210 R CA -0.575 55.272 56.100 -0.421 0.000 0.939 210 R CB 1.347 31.235 30.300 -0.686 0.000 1.179 210 R HN 0.856 nan 8.270 nan 0.000 0.472 211 S N 0.516 116.008 115.700 -0.347 0.000 2.550 211 S HA 0.553 5.022 4.470 -0.002 0.000 0.270 211 S C -1.422 173.065 174.600 -0.188 0.000 1.145 211 S CA -0.825 57.257 58.200 -0.198 0.000 0.852 211 S CB 1.789 64.908 63.200 -0.134 0.000 1.119 211 S HN 0.643 nan 8.310 nan 0.000 0.465 212 S N 0.400 116.046 115.700 -0.091 0.000 2.538 212 S HA 0.646 5.115 4.470 -0.002 0.000 0.288 212 S C -0.748 173.838 174.600 -0.024 0.000 1.108 212 S CA -0.694 57.482 58.200 -0.039 0.000 0.971 212 S CB 1.121 64.338 63.200 0.029 0.000 1.041 212 S HN 0.777 nan 8.310 nan 0.000 0.483 213 D N 1.266 121.657 120.400 -0.016 0.000 2.860 213 D HA -0.199 4.439 4.640 -0.002 0.000 0.229 213 D C 1.166 177.454 176.300 -0.019 0.000 1.169 213 D CA 2.188 56.179 54.000 -0.014 0.000 0.737 213 D CB -1.489 39.303 40.800 -0.014 0.000 1.080 213 D HN 1.667 nan 8.370 nan 0.000 0.424 214 G N -2.497 106.286 108.800 -0.029 0.000 2.176 214 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.232 214 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.232 214 G C 0.233 175.117 174.900 -0.027 0.000 0.986 214 G CA 0.154 45.238 45.100 -0.027 0.000 0.643 214 G HN 0.566 nan 8.290 nan 0.000 0.522 215 V N 1.701 121.597 119.914 -0.029 0.000 2.555 215 V HA 0.623 4.742 4.120 -0.002 0.000 0.302 215 V C 0.822 176.893 176.094 -0.038 0.000 1.038 215 V CA -0.905 61.380 62.300 -0.024 0.000 0.887 215 V CB 2.064 33.880 31.823 -0.011 0.000 0.991 215 V HN 0.402 nan 8.190 nan 0.000 0.434 216 I N 2.926 123.474 120.570 -0.037 0.000 2.618 216 I HA 0.105 4.274 4.170 -0.002 0.000 0.284 216 I C 0.656 176.745 176.117 -0.046 0.000 1.146 216 I CA 0.372 61.640 61.300 -0.053 0.000 1.425 216 I CB 1.051 39.028 38.000 -0.039 0.000 1.383 216 I HN 0.730 nan 8.210 nan 0.000 0.562 217 T N 6.104 120.610 114.554 -0.080 0.000 2.751 217 T HA 0.093 4.441 4.350 -0.002 0.000 0.290 217 T C 0.046 174.730 174.700 -0.026 0.000 0.919 217 T CA 0.105 62.175 62.100 -0.050 0.000 1.136 217 T CB 0.209 69.001 68.868 -0.128 0.000 0.875 217 T HN 0.690 nan 8.240 nan 0.000 0.532 218 T N 1.970 116.535 114.554 0.018 0.000 2.926 218 T HA 0.372 4.720 4.350 -0.002 0.000 0.289 218 T C -1.327 173.410 174.700 0.061 0.000 1.054 218 T CA -0.896 61.217 62.100 0.023 0.000 1.015 218 T CB 1.570 70.446 68.868 0.014 0.000 1.167 218 T HN 0.491 nan 8.240 nan 0.000 0.526 219 D N 1.155 121.587 120.400 0.054 0.000 2.427 219 D HA 0.275 4.913 4.640 -0.002 0.000 0.226 219 D C 1.170 177.504 176.300 0.055 0.000 1.076 219 D CA -0.503 53.544 54.000 0.078 0.000 0.849 219 D CB 1.021 41.866 40.800 0.074 0.000 1.052 219 D HN 0.591 nan 8.370 nan 0.000 0.515 220 R N 2.983 123.523 120.500 0.065 0.000 2.174 220 R HA -0.189 4.150 4.340 -0.002 0.000 0.253 220 R C 0.831 177.133 176.300 0.004 0.000 1.165 220 R CA 1.422 57.535 56.100 0.022 0.000 0.984 220 R CB 0.261 30.577 30.300 0.027 0.000 0.873 220 R HN 0.416 nan 8.270 nan 0.000 0.456 221 E N -0.585 119.633 120.200 0.030 0.000 2.204 221 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 221 E C 1.766 178.369 176.600 0.007 0.000 0.989 221 E CA 1.823 58.233 56.400 0.017 0.000 0.824 221 E CB 0.046 29.768 29.700 0.037 0.000 0.756 221 E HN 0.646 nan 8.360 nan 0.000 0.477 222 T N -4.610 109.951 114.554 0.012 0.000 2.971 222 T HA 0.333 4.681 4.350 -0.002 0.000 0.252 222 T C 1.592 176.291 174.700 -0.002 0.000 1.022 222 T CA 0.620 62.723 62.100 0.005 0.000 0.980 222 T CB 0.610 69.484 68.868 0.010 0.000 1.044 222 T HN 0.176 nan 8.240 nan 0.000 0.501 223 G N 1.894 110.693 108.800 -0.002 0.000 2.175 223 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.265 223 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.265 223 G C -0.084 174.814 174.900 -0.003 0.000 0.979 223 G CA 0.562 45.657 45.100 -0.007 0.000 0.663 223 G HN 0.695 nan 8.290 nan 0.000 0.533 224 K N 0.521 120.922 120.400 0.000 0.000 2.156 224 K HA 0.522 4.840 4.320 -0.002 0.000 0.254 224 K C -2.671 173.923 176.600 -0.010 0.000 0.950 224 K CA -2.257 54.029 56.287 -0.003 0.000 0.849 224 K CB 1.859 34.357 32.500 -0.003 0.000 1.100 224 K HN -0.059 nan 8.250 nan 0.000 0.434 225 P HA -0.003 nan 4.420 nan 0.000 0.269 225 P C -0.622 176.631 177.300 -0.078 0.000 1.209 225 P CA -0.324 62.753 63.100 -0.038 0.000 0.776 225 P CB 0.551 32.235 31.700 -0.027 0.000 0.876 226 V N 1.891 121.753 119.914 -0.085 0.000 2.834 226 V HA 0.580 4.698 4.120 -0.002 0.000 0.301 226 V C 0.679 176.640 176.094 -0.223 0.000 1.066 226 V CA 0.169 62.407 62.300 -0.103 0.000 1.052 226 V CB 0.747 32.561 31.823 -0.015 0.000 1.021 226 V HN 0.742 nan 8.190 nan 0.000 0.480 230 N N 0.284 118.961 118.700 -0.038 0.000 2.369 230 N HA 0.552 5.291 4.740 -0.002 0.000 0.287 230 N C -1.446 173.895 175.510 -0.282 0.000 1.067 230 N CA -0.548 52.395 53.050 -0.179 0.000 0.888 230 N CB 1.931 40.247 38.487 -0.285 0.000 1.616 230 N HN -0.110 nan 8.380 nan 0.000 0.482 231 I N 1.868 122.248 120.570 -0.316 0.000 2.382 231 I HA 0.375 4.544 4.170 -0.002 0.000 0.286 231 I C -1.039 175.117 176.117 0.066 0.000 1.002 231 I CA -0.530 60.571 61.300 -0.332 0.000 1.135 231 I CB 0.556 38.142 38.000 -0.692 0.000 1.288 231 I HN 0.532 nan 8.210 nan 0.000 0.448 232 F N 8.074 127.957 119.950 -0.112 0.000 2.366 232 F HA 0.552 5.078 4.527 -0.002 0.000 0.366 232 F C -0.324 175.474 175.800 -0.003 0.000 1.096 232 F CA -1.648 56.352 58.000 -0.000 0.000 1.060 232 F CB 0.829 39.834 39.000 0.008 0.000 1.282 232 F HN 0.253 nan 8.300 nan 0.000 0.450 233 I N 6.697 127.380 120.570 0.187 0.000 2.312 233 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 233 I C -0.546 175.448 176.117 -0.205 0.000 1.031 233 I CA -0.699 60.592 61.300 -0.015 0.000 1.293 233 I CB 1.185 39.261 38.000 0.127 0.000 1.403 233 I HN 0.141 nan 8.210 nan 0.000 0.484 234 V N 6.343 126.008 119.914 -0.415 0.000 2.459 234 V HA 0.241 4.359 4.120 -0.002 0.000 0.295 234 V C 0.069 176.005 176.094 -0.263 0.000 1.029 234 V CA -0.659 61.306 62.300 -0.560 0.000 0.874 234 V CB 1.824 33.000 31.823 -1.079 0.000 0.985 234 V HN 0.701 nan 8.190 nan 0.000 0.438 235 E N 3.547 123.737 120.200 -0.015 0.000 2.081 235 E HA 0.662 5.010 4.350 -0.002 0.000 0.281 235 E C -0.517 176.240 176.600 0.262 0.000 0.986 235 E CA -0.353 56.119 56.400 0.120 0.000 0.796 235 E CB 1.111 30.908 29.700 0.161 0.000 1.085 235 E HN 0.854 nan 8.360 nan 0.000 0.398 236 A N 3.412 126.320 122.820 0.147 0.000 2.386 236 A HA 0.478 4.796 4.320 -0.002 0.000 0.311 236 A C -0.518 177.157 177.584 0.152 0.000 1.068 236 A CA -0.783 51.361 52.037 0.178 0.000 0.743 236 A CB 1.799 20.773 19.000 -0.044 0.000 1.258 236 A HN 0.563 nan 8.150 nan 0.000 0.429 237 S N 1.822 117.545 115.700 0.037 0.000 2.498 237 S HA 0.258 4.726 4.470 -0.002 0.000 0.281 237 S C -0.455 173.954 174.600 -0.318 0.000 1.265 237 S CA 0.252 58.357 58.200 -0.159 0.000 1.071 237 S CB -0.350 62.664 63.200 -0.310 0.000 0.894 237 S HN 0.615 nan 8.310 nan 0.000 0.491 238 H N 2.321 121.144 119.070 -0.412 0.000 2.489 238 H HA 0.509 5.063 4.556 -0.002 0.000 0.322 238 H C -0.089 175.066 175.328 -0.288 0.000 1.091 238 H CA -0.154 55.712 56.048 -0.305 0.000 1.291 238 H CB 0.561 30.226 29.762 -0.163 0.000 1.436 238 H HN 0.680 nan 8.280 nan 0.000 0.480 239 H N 1.293 120.393 119.070 0.050 0.000 2.851 239 H HA 0.356 4.911 4.556 -0.002 0.000 0.372 239 H C -0.101 175.247 175.328 0.034 0.000 1.158 239 H CA -1.204 54.868 56.048 0.040 0.000 1.159 239 H CB 2.217 31.991 29.762 0.020 0.000 1.757 239 H HN 0.578 nan 8.280 nan 0.000 0.546 240 I N 1.271 121.943 120.570 0.169 0.000 2.395 240 I HA 0.230 4.398 4.170 -0.002 0.000 0.289 240 I C 0.053 176.214 176.117 0.073 0.000 1.023 240 I CA -0.495 60.865 61.300 0.100 0.000 1.350 240 I CB 0.669 38.713 38.000 0.073 0.000 1.409 240 I HN 0.606 nan 8.210 nan 0.000 0.507 241 I N 0.906 121.512 120.570 0.060 0.000 4.160 241 I HA 0.518 4.687 4.170 -0.002 0.000 0.325 241 I C -0.362 175.769 176.117 0.024 0.000 1.455 241 I CA 0.021 61.343 61.300 0.037 0.000 1.142 241 I CB -0.149 37.874 38.000 0.039 0.000 1.262 241 I HN 0.632 nan 8.210 nan 0.000 0.483 242 D N -0.200 120.217 120.400 0.029 0.000 2.450 242 D HA 0.393 5.032 4.640 -0.002 0.000 0.238 242 D C 0.657 176.970 176.300 0.021 0.000 1.020 242 D CA -0.366 53.648 54.000 0.022 0.000 1.010 242 D CB 1.716 42.533 40.800 0.029 0.000 1.342 242 D HN -0.024 nan 8.370 nan 0.000 0.530 243 Q N 0.201 120.011 119.800 0.016 0.000 2.398 243 Q HA 0.032 4.371 4.340 -0.002 0.000 0.204 243 Q C 0.058 176.069 176.000 0.019 0.000 0.932 243 Q CA 0.768 56.580 55.803 0.014 0.000 0.916 243 Q CB 0.385 29.129 28.738 0.009 0.000 1.024 243 Q HN 0.488 nan 8.270 nan 0.000 0.504 244 D N -0.744 119.669 120.400 0.023 0.000 2.350 244 D HA 0.109 4.748 4.640 -0.002 0.000 0.213 244 D C 1.135 177.455 176.300 0.033 0.000 1.031 244 D CA 0.903 54.919 54.000 0.027 0.000 0.861 244 D CB 0.798 41.615 40.800 0.028 0.000 0.926 244 D HN 0.378 nan 8.370 nan 0.000 0.520 245 G N 0.851 109.673 108.800 0.036 0.000 2.218 245 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.216 245 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.216 245 G C 0.334 175.269 174.900 0.057 0.000 0.994 245 G CA -0.526 44.601 45.100 0.045 0.000 0.637 245 G HN 0.267 nan 8.290 nan 0.000 0.505 246 R N 1.099 121.634 120.500 0.058 0.000 2.566 246 R HA 0.259 4.597 4.340 -0.002 0.000 0.273 246 R C 0.796 177.146 176.300 0.082 0.000 0.981 246 R CA 0.653 56.797 56.100 0.073 0.000 1.091 246 R CB 0.201 30.538 30.300 0.062 0.000 0.924 246 R HN 0.549 nan 8.270 nan 0.000 0.411 247 R N 1.407 121.970 120.500 0.105 0.000 2.778 247 R HA 0.406 4.745 4.340 -0.002 0.000 0.277 247 R C -0.905 175.462 176.300 0.113 0.000 0.977 247 R CA -0.902 55.257 56.100 0.099 0.000 0.950 247 R CB 1.214 31.570 30.300 0.093 0.000 1.165 247 R HN 0.511 nan 8.270 nan 0.000 0.474 248 D N 0.676 121.114 120.400 0.063 0.000 2.442 248 D HA 0.561 5.199 4.640 -0.002 0.000 0.254 248 D C -0.642 175.536 176.300 -0.203 0.000 1.069 248 D CA -0.793 53.240 54.000 0.055 0.000 1.017 248 D CB 1.260 42.102 40.800 0.069 0.000 1.172 248 D HN 0.547 nan 8.370 nan 0.000 0.561 249 I N 1.636 122.034 120.570 -0.286 0.000 2.468 249 I HA 0.152 4.320 4.170 -0.002 0.000 0.284 249 I C -0.884 175.088 176.117 -0.242 0.000 1.038 249 I CA -0.890 60.098 61.300 -0.519 0.000 1.083 249 I CB 1.808 39.231 38.000 -0.962 0.000 1.223 249 I HN 0.283 nan 8.210 nan 0.000 0.443 250 D N 7.532 127.833 120.400 -0.166 0.000 2.346 250 D HA 0.111 4.750 4.640 -0.002 0.000 0.267 250 D C 0.293 176.625 176.300 0.055 0.000 1.320 250 D CA 0.406 54.393 54.000 -0.022 0.000 0.951 250 D CB 0.783 41.596 40.800 0.022 0.000 1.079 250 D HN 0.468 nan 8.370 nan 0.000 0.509 251 L N 3.298 124.552 121.223 0.052 0.000 2.872 251 L HA 0.239 4.578 4.340 -0.002 0.000 0.245 251 L C 1.518 178.537 176.870 0.248 0.000 1.211 251 L CA -0.052 54.852 54.840 0.105 0.000 1.013 251 L CB 0.236 42.261 42.059 -0.056 0.000 1.326 251 L HN 0.415 nan 8.230 nan 0.000 0.525 252 E N -0.955 119.368 120.200 0.204 0.000 2.414 252 E HA -0.040 4.308 4.350 -0.002 0.000 0.208 252 E C 1.929 178.550 176.600 0.035 0.000 0.820 252 E CA 0.134 56.608 56.400 0.123 0.000 1.143 252 E CB 0.574 30.306 29.700 0.053 0.000 1.150 252 E HN 0.162 nan 8.360 nan 0.000 0.540 253 S N 0.113 115.821 115.700 0.012 0.000 2.507 253 S HA 0.077 4.545 4.470 -0.002 0.000 0.235 253 S C 0.910 175.309 174.600 -0.335 0.000 0.988 253 S CA 1.076 59.214 58.200 -0.103 0.000 0.944 253 S CB -0.546 62.627 63.200 -0.045 0.000 0.762 253 S HN 0.536 nan 8.310 nan 0.000 0.526 254 G N -1.048 107.331 108.800 -0.701 0.000 2.855 254 G HA2 0.319 4.278 3.960 -0.002 0.000 0.352 254 G HA3 0.319 4.278 3.960 -0.002 0.000 0.352 254 G C 0.137 174.095 174.900 -1.571 0.000 1.415 254 G CA -0.688 43.471 45.100 -1.568 0.000 0.871 254 G HN 1.532 nan 8.290 nan 0.000 0.543 255 G N -0.912 106.848 108.800 -1.733 0.000 2.399 255 G HA2 0.706 4.664 3.960 -0.002 0.000 0.256 255 G HA3 0.706 4.664 3.960 -0.002 0.000 0.256 255 G C -0.544 174.049 174.900 -0.511 0.000 1.236 255 G CA 0.464 45.084 45.100 -0.800 0.000 0.914 255 G HN 1.576 nan 8.290 nan 0.000 0.482 256 K N -0.687 119.717 120.400 0.006 0.000 2.211 256 K HA 0.881 5.200 4.320 -0.002 0.000 0.237 256 K C 0.053 176.874 176.600 0.368 0.000 1.002 256 K CA -0.380 55.999 56.287 0.153 0.000 0.885 256 K CB 2.238 34.782 32.500 0.072 0.000 1.136 256 K HN 1.614 nan 8.250 nan 0.000 0.448 257 G N 0.015 108.982 108.800 0.278 0.000 2.495 257 G HA2 0.464 4.423 3.960 -0.002 0.000 0.294 257 G HA3 0.464 4.423 3.960 -0.002 0.000 0.294 257 G C -2.154 172.868 174.900 0.203 0.000 1.397 257 G CA -0.837 44.416 45.100 0.255 0.000 0.790 257 G HN 0.275 nan 8.290 nan 0.000 0.486 258 L N -0.206 121.146 121.223 0.216 0.000 2.381 258 L HA 0.786 5.125 4.340 -0.002 0.000 0.268 258 L C -0.792 176.176 176.870 0.163 0.000 0.997 258 L CA -1.033 53.863 54.840 0.094 0.000 0.818 258 L CB 1.637 43.768 42.059 0.120 0.000 1.310 258 L HN 0.561 nan 8.230 nan 0.000 0.416 259 L N 3.245 124.397 121.223 -0.119 0.000 2.376 259 L HA 0.666 5.005 4.340 -0.002 0.000 0.275 259 L C -1.531 175.171 176.870 -0.280 0.000 0.987 259 L CA 0.008 54.815 54.840 -0.055 0.000 0.828 259 L CB 1.104 43.105 42.059 -0.097 0.000 1.249 259 L HN 0.279 nan 8.230 nan 0.000 0.409 260 F N 4.016 123.928 119.950 -0.062 0.000 2.402 260 F HA 0.678 5.204 4.527 -0.002 0.000 0.355 260 F C -0.102 175.630 175.800 -0.113 0.000 1.123 260 F CA -0.372 57.583 58.000 -0.075 0.000 1.021 260 F CB 1.573 40.492 39.000 -0.134 0.000 1.160 260 F HN 0.514 nan 8.300 nan 0.000 0.451 261 Q N 1.311 121.207 119.800 0.161 0.000 2.353 261 Q HA 0.416 4.754 4.340 -0.002 0.000 0.275 261 Q C -0.877 175.166 176.000 0.071 0.000 1.029 261 Q CA -1.141 54.733 55.803 0.118 0.000 0.848 261 Q CB 1.918 30.623 28.738 -0.054 0.000 1.390 261 Q HN 0.800 nan 8.270 nan 0.000 0.401 262 H N 0.849 119.926 119.070 0.011 0.000 2.770 262 H HA -0.245 4.310 4.556 -0.002 0.000 0.309 262 H C 1.088 176.012 175.328 -0.672 0.000 1.206 262 H CA 0.694 56.583 56.048 -0.266 0.000 1.147 262 H CB -1.282 28.489 29.762 0.015 0.000 1.422 262 H HN 1.248 nan 8.280 nan 0.000 0.420 263 G N -0.895 107.175 108.800 -1.218 0.000 2.257 263 G HA2 -0.403 3.555 3.960 -0.002 0.000 0.267 263 G HA3 -0.403 3.555 3.960 -0.002 0.000 0.267 263 G C 0.286 175.224 174.900 0.064 0.000 0.984 263 G CA 0.721 45.446 45.100 -0.624 0.000 0.626 263 G HN 0.561 nan 8.290 nan 0.000 0.540 264 N N -0.836 117.919 118.700 0.091 0.000 2.445 264 N HA 0.599 5.338 4.740 -0.002 0.000 0.264 264 N C -0.200 175.353 175.510 0.071 0.000 1.227 264 N CA 0.304 53.446 53.050 0.155 0.000 0.963 264 N CB 2.004 40.544 38.487 0.089 0.000 1.188 264 N HN 0.514 nan 8.380 nan 0.000 0.491 265 V N 1.350 121.183 119.914 -0.134 0.000 2.789 265 V HA 0.655 4.773 4.120 -0.002 0.000 0.311 265 V C -1.420 174.445 176.094 -0.382 0.000 1.073 265 V CA -0.567 61.432 62.300 -0.500 0.000 0.921 265 V CB 1.190 32.649 31.823 -0.608 0.000 1.009 265 V HN 0.528 nan 8.190 nan 0.000 0.426 266 I N 4.714 125.028 120.570 -0.425 0.000 2.571 266 I HA 0.450 4.619 4.170 -0.002 0.000 0.289 266 I C -0.306 175.683 176.117 -0.213 0.000 1.115 266 I CA -0.503 60.651 61.300 -0.242 0.000 1.045 266 I CB 2.155 40.058 38.000 -0.162 0.000 1.238 266 I HN 0.589 nan 8.210 nan 0.000 0.424 267 E N 3.553 123.665 120.200 -0.146 0.000 2.316 267 E HA 0.421 4.770 4.350 -0.002 0.000 0.275 267 E C -0.493 176.083 176.600 -0.039 0.000 1.029 267 E CA 0.233 56.581 56.400 -0.086 0.000 0.871 267 E CB 1.726 31.385 29.700 -0.068 0.000 1.022 267 E HN 0.556 nan 8.360 nan 0.000 0.418 268 T N 1.998 116.561 114.554 0.016 0.000 2.731 268 T HA 0.236 4.585 4.350 -0.002 0.000 0.300 268 T C -1.464 173.296 174.700 0.100 0.000 1.283 268 T CA -0.755 61.373 62.100 0.047 0.000 1.005 268 T CB 1.429 70.331 68.868 0.056 0.000 1.420 268 T HN 0.339 nan 8.240 nan 0.000 0.503 269 D N 0.044 120.499 120.400 0.091 0.000 2.650 269 D HA 0.594 5.233 4.640 -0.002 0.000 0.255 269 D C -0.964 175.460 176.300 0.206 0.000 1.135 269 D CA -0.125 53.912 54.000 0.061 0.000 1.099 269 D CB 1.476 42.234 40.800 -0.069 0.000 1.273 269 D HN 0.665 nan 8.370 nan 0.000 0.628 270 W N -0.172 121.139 121.300 0.018 0.000 3.571 270 W HA 0.509 5.168 4.660 -0.002 0.000 0.294 270 W C -1.678 174.811 176.519 -0.049 0.000 1.257 270 W CA -0.766 56.590 57.345 0.020 0.000 1.206 270 W CB 0.676 30.201 29.460 0.109 0.000 1.325 270 W HN 0.142 nan 8.180 nan 0.000 0.546 271 K N 1.700 122.150 120.400 0.082 0.000 2.400 271 K HA 0.345 4.663 4.320 -0.002 0.000 0.246 271 K C -0.889 175.791 176.600 0.133 0.000 0.995 271 K CA -1.014 55.236 56.287 -0.061 0.000 0.840 271 K CB 3.240 35.656 32.500 -0.140 0.000 1.293 271 K HN 0.486 nan 8.250 nan 0.000 0.445 272 Q N 1.793 121.653 119.800 0.099 0.000 2.278 272 Q HA 0.361 4.700 4.340 -0.002 0.000 0.257 272 Q C -1.455 174.531 176.000 -0.023 0.000 0.928 272 Q CA -0.582 55.273 55.803 0.087 0.000 0.932 272 Q CB 1.252 30.060 28.738 0.117 0.000 1.221 272 Q HN 0.300 nan 8.270 nan 0.000 0.434 273 V N 5.345 125.211 119.914 -0.080 0.000 2.419 273 V HA 0.231 4.349 4.120 -0.002 0.000 0.287 273 V C -0.556 175.510 176.094 -0.047 0.000 1.017 273 V CA -0.945 61.316 62.300 -0.066 0.000 0.844 273 V CB 1.403 33.141 31.823 -0.142 0.000 1.011 273 V HN 1.000 nan 8.190 nan 0.000 0.429 274 N N 3.968 122.656 118.700 -0.019 0.000 2.714 274 N HA -0.205 4.533 4.740 -0.002 0.000 0.253 274 N C 1.204 176.664 175.510 -0.084 0.000 1.024 274 N CA 1.423 54.452 53.050 -0.034 0.000 0.726 274 N CB -0.930 37.549 38.487 -0.013 0.000 0.908 274 N HN 1.588 nan 8.380 nan 0.000 0.542 275 G N -0.996 107.761 108.800 -0.071 0.000 2.168 275 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.263 275 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.263 275 G C 0.126 174.952 174.900 -0.124 0.000 0.977 275 G CA 0.831 45.878 45.100 -0.088 0.000 0.659 275 G HN 0.635 nan 8.290 nan 0.000 0.533 276 R N -0.760 119.662 120.500 -0.130 0.000 2.711 276 R HA 0.661 5.000 4.340 -0.002 0.000 0.284 276 R C -0.014 176.256 176.300 -0.050 0.000 0.968 276 R CA -1.064 54.961 56.100 -0.125 0.000 0.924 276 R CB 1.546 31.727 30.300 -0.199 0.000 1.162 276 R HN 0.179 nan 8.270 nan 0.000 0.465 277 I N 2.909 123.482 120.570 0.004 0.000 2.308 277 I HA 0.137 4.306 4.170 -0.002 0.000 0.293 277 I C -0.378 175.827 176.117 0.146 0.000 1.078 277 I CA -0.495 60.836 61.300 0.053 0.000 1.292 277 I CB 1.006 38.909 38.000 -0.162 0.000 1.423 277 I HN 0.164 nan 8.210 nan 0.000 0.493 278 V N 9.055 128.986 119.914 0.029 0.000 2.370 278 V HA 0.318 4.436 4.120 -0.002 0.000 0.283 278 V C -2.030 174.019 176.094 -0.075 0.000 1.023 278 V CA -1.861 60.301 62.300 -0.229 0.000 0.857 278 V CB 1.311 32.637 31.823 -0.828 0.000 0.985 278 V HN 0.561 nan 8.190 nan 0.000 0.443 279 P HA 0.266 nan 4.420 nan 0.000 0.276 279 P C -0.802 176.403 177.300 -0.158 0.000 1.243 279 P CA 0.054 63.102 63.100 -0.086 0.000 0.768 279 P CB 1.475 32.841 31.700 -0.557 0.000 0.856 280 V N 0.414 120.296 119.914 -0.054 0.000 2.760 280 V HA 0.818 4.936 4.120 -0.002 0.000 0.309 280 V C -0.821 175.263 176.094 -0.017 0.000 1.077 280 V CA -1.087 61.182 62.300 -0.052 0.000 0.910 280 V CB 2.228 34.008 31.823 -0.072 0.000 1.008 280 V HN 0.300 nan 8.190 nan 0.000 0.424 281 K N 2.497 122.894 120.400 -0.005 0.000 2.513 281 K HA 0.567 4.886 4.320 -0.002 0.000 0.251 281 K C -0.665 175.934 176.600 -0.001 0.000 0.939 281 K CA -0.007 56.275 56.287 -0.009 0.000 0.793 281 K CB 1.295 33.783 32.500 -0.020 0.000 1.241 281 K HN 0.876 nan 8.250 nan 0.000 0.431 282 D N 3.214 123.610 120.400 -0.006 0.000 2.800 282 D HA -0.170 4.469 4.640 -0.002 0.000 0.232 282 D C 0.513 176.816 176.300 0.006 0.000 1.137 282 D CA 1.894 55.892 54.000 -0.004 0.000 0.718 282 D CB -1.264 39.533 40.800 -0.006 0.000 1.084 282 D HN 1.033 nan 8.370 nan 0.000 0.432 283 G N -0.213 108.595 108.800 0.013 0.000 2.143 283 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.249 283 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.249 283 G C 0.155 175.094 174.900 0.064 0.000 0.981 283 G CA 0.922 46.039 45.100 0.030 0.000 0.665 283 G HN 0.793 nan 8.290 nan 0.000 0.528 284 K N -1.536 118.913 120.400 0.081 0.000 2.508 284 K HA 0.593 4.911 4.320 -0.002 0.000 0.260 284 K C -0.794 175.934 176.600 0.213 0.000 0.949 284 K CA -1.520 54.848 56.287 0.135 0.000 0.834 284 K CB 1.393 33.924 32.500 0.052 0.000 1.365 284 K HN -0.028 nan 8.250 nan 0.000 0.437 285 W N 2.183 123.426 121.300 -0.095 0.000 2.216 285 W HA 0.272 4.931 4.660 -0.002 0.000 0.326 285 W C 0.007 176.420 176.519 -0.176 0.000 1.319 285 W CA -0.586 56.675 57.345 -0.141 0.000 1.213 285 W CB 0.050 29.414 29.460 -0.160 0.000 1.171 285 W HN 0.363 nan 8.180 nan 0.000 0.557 286 L N 6.904 128.107 121.223 -0.035 0.000 2.292 286 L HA 0.349 4.688 4.340 -0.002 0.000 0.284 286 L C -1.412 175.302 176.870 -0.261 0.000 1.065 286 L CA -1.830 52.932 54.840 -0.131 0.000 0.806 286 L CB 0.848 42.798 42.059 -0.181 0.000 1.175 286 L HN 0.133 nan 8.230 nan 0.000 0.431 287 P HA 0.299 nan 4.420 nan 0.000 0.278 287 P C -1.152 176.008 177.300 -0.234 0.000 1.266 287 P CA -0.416 62.534 63.100 -0.251 0.000 0.807 287 P CB 0.997 32.654 31.700 -0.072 0.000 1.094 288 F N -0.997 118.869 119.950 -0.141 0.000 2.483 288 F HA 0.295 4.821 4.527 -0.002 0.000 0.329 288 F C 0.549 176.471 175.800 0.203 0.000 1.064 288 F CA -1.311 56.658 58.000 -0.052 0.000 0.986 288 F CB 0.952 39.879 39.000 -0.123 0.000 1.218 288 F HN -0.062 nan 8.300 nan 0.000 0.484 289 V N 3.777 123.922 119.914 0.386 0.000 2.583 289 V HA 0.211 4.330 4.120 -0.002 0.000 0.287 289 V C -2.048 174.265 176.094 0.364 0.000 1.051 289 V CA -1.737 60.727 62.300 0.273 0.000 1.010 289 V CB 0.913 32.749 31.823 0.022 0.000 0.988 289 V HN 0.509 nan 8.190 nan 0.000 0.478 290 P HA 0.323 nan 4.420 nan 0.000 0.262 290 P C 0.404 177.699 177.300 -0.008 0.000 1.182 290 P CA 1.244 64.282 63.100 -0.103 0.000 0.761 290 P CB 0.277 31.898 31.700 -0.132 0.000 0.795 291 G N 1.697 110.458 108.800 -0.065 0.000 2.293 291 G HA2 0.047 4.005 3.960 -0.002 0.000 0.282 291 G HA3 0.047 4.005 3.960 -0.002 0.000 0.282 291 G C -1.423 173.499 174.900 0.036 0.000 1.299 291 G CA -0.924 44.182 45.100 0.011 0.000 1.018 291 G HN 0.376 nan 8.290 nan 0.000 0.478 292 K N 0.362 120.783 120.400 0.034 0.000 2.237 292 K HA 0.700 5.019 4.320 -0.002 0.000 0.270 292 K C -0.068 176.541 176.600 0.014 0.000 1.015 292 K CA 0.188 56.487 56.287 0.020 0.000 0.949 292 K CB 1.216 33.739 32.500 0.039 0.000 0.976 292 K HN 0.546 nan 8.250 nan 0.000 0.472 293 T N 1.846 116.368 114.554 -0.053 0.000 2.848 293 T HA 0.387 4.736 4.350 -0.002 0.000 0.285 293 T C -1.302 173.356 174.700 -0.070 0.000 0.995 293 T CA -0.613 61.398 62.100 -0.148 0.000 0.970 293 T CB 0.446 69.050 68.868 -0.440 0.000 0.976 293 T HN 0.365 nan 8.240 nan 0.000 0.441 294 W N 3.364 124.506 121.300 -0.264 0.000 2.471 294 W HA 0.644 5.303 4.660 -0.002 0.000 0.318 294 W C -0.674 175.720 176.519 -0.209 0.000 1.034 294 W CA -0.823 56.382 57.345 -0.233 0.000 1.224 294 W CB 0.867 30.186 29.460 -0.235 0.000 1.335 294 W HN 0.438 nan 8.180 nan 0.000 0.452 295 I N 4.740 125.296 120.570 -0.024 0.000 2.354 295 I HA 0.245 4.414 4.170 -0.002 0.000 0.292 295 I C -0.160 175.958 176.117 0.001 0.000 0.989 295 I CA -0.808 60.472 61.300 -0.033 0.000 1.188 295 I CB 1.039 38.987 38.000 -0.087 0.000 1.342 295 I HN 0.296 nan 8.210 nan 0.000 0.457 296 N N 7.545 126.248 118.700 0.004 0.000 2.476 296 N HA 0.468 5.207 4.740 -0.002 0.000 0.257 296 N C -0.750 174.769 175.510 0.015 0.000 0.970 296 N CA -0.404 52.719 53.050 0.121 0.000 0.938 296 N CB 2.163 40.769 38.487 0.198 0.000 1.144 296 N HN 0.455 nan 8.380 nan 0.000 0.500 297 I N 2.560 123.159 120.570 0.048 0.000 2.342 297 I HA 0.206 4.375 4.170 -0.002 0.000 0.291 297 I C 0.378 176.586 176.117 0.152 0.000 1.010 297 I CA -0.695 60.584 61.300 -0.034 0.000 1.308 297 I CB 1.141 39.062 38.000 -0.131 0.000 1.400 297 I HN 0.135 nan 8.210 nan 0.000 0.488 298 V N 4.949 124.898 119.914 0.058 0.000 2.876 298 V HA 0.568 4.686 4.120 -0.002 0.000 0.312 298 V C -2.424 173.623 176.094 -0.079 0.000 1.085 298 V CA -1.523 60.788 62.300 0.018 0.000 0.945 298 V CB 1.898 33.657 31.823 -0.106 0.000 1.017 298 V HN 0.541 nan 8.190 nan 0.000 0.428 299 P HA 0.181 nan 4.420 nan 0.000 0.245 299 P C -0.320 176.886 177.300 -0.156 0.000 1.206 299 P CA 0.890 63.734 63.100 -0.428 0.000 0.781 299 P CB 0.297 31.490 31.700 -0.846 0.000 0.994 300 D N -0.108 120.221 120.400 -0.118 0.000 2.613 300 D HA 0.050 4.689 4.640 -0.002 0.000 0.230 300 D C 0.768 177.038 176.300 -0.049 0.000 1.365 300 D CA -0.515 53.448 54.000 -0.063 0.000 0.976 300 D CB 0.872 41.633 40.800 -0.064 0.000 1.415 300 D HN -0.316 nan 8.370 nan 0.000 0.589 301 L N 2.714 123.929 121.223 -0.012 0.000 2.556 301 L HA -0.105 4.234 4.340 -0.002 0.000 0.230 301 L C 0.827 177.695 176.870 -0.003 0.000 1.163 301 L CA 1.542 56.385 54.840 0.005 0.000 0.819 301 L CB -0.274 41.805 42.059 0.035 0.000 0.939 301 L HN 0.473 nan 8.230 nan 0.000 0.452 302 D N -0.474 119.915 120.400 -0.018 0.000 2.317 302 D HA -0.032 4.606 4.640 -0.002 0.000 0.211 302 D C 2.111 178.390 176.300 -0.035 0.000 0.966 302 D CA 0.921 54.911 54.000 -0.017 0.000 0.876 302 D CB 0.439 41.229 40.800 -0.018 0.000 0.927 302 D HN 0.336 nan 8.370 nan 0.000 0.519 303 A N -0.013 122.765 122.820 -0.070 0.000 2.121 303 A HA 0.255 4.573 4.320 -0.002 0.000 0.218 303 A C 1.310 178.834 177.584 -0.100 0.000 1.154 303 A CA 1.025 52.992 52.037 -0.116 0.000 0.679 303 A CB -0.305 18.567 19.000 -0.213 0.000 0.795 303 A HN 0.238 nan 8.150 nan 0.000 0.458 304 A N -0.635 122.155 122.820 -0.050 0.000 2.304 304 A HA 0.658 4.977 4.320 -0.002 0.000 0.301 304 A C -0.041 177.561 177.584 0.031 0.000 1.132 304 A CA -0.230 51.804 52.037 -0.005 0.000 0.819 304 A CB 0.655 19.688 19.000 0.054 0.000 1.094 304 A HN 0.354 nan 8.150 nan 0.000 0.492 305 S N 1.027 116.753 115.700 0.044 0.000 2.689 305 S HA 0.437 4.906 4.470 -0.002 0.000 0.274 305 S C -0.176 174.482 174.600 0.097 0.000 1.176 305 S CA -0.491 57.748 58.200 0.064 0.000 1.014 305 S CB 0.753 63.975 63.200 0.036 0.000 1.071 305 S HN 0.840 nan 8.310 nan 0.000 0.478 306 I N 0.322 120.986 120.570 0.156 0.000 3.021 306 I HA 0.850 5.018 4.170 -0.002 0.000 0.303 306 I C -0.114 176.125 176.117 0.204 0.000 1.044 306 I CA -0.156 61.281 61.300 0.228 0.000 1.266 306 I CB 1.192 39.369 38.000 0.296 0.000 1.447 306 I HN 0.439 nan 8.210 nan 0.000 0.593 307 S N 1.532 117.392 115.700 0.268 0.000 2.543 307 S HA 0.332 4.801 4.470 -0.002 0.000 0.274 307 S C -0.808 173.928 174.600 0.227 0.000 1.149 307 S CA -0.933 57.394 58.200 0.213 0.000 0.866 307 S CB 1.907 65.181 63.200 0.124 0.000 1.111 307 S HN 0.748 nan 8.310 nan 0.000 0.457 308 K N 0.000 120.479 120.400 0.132 0.000 2.780 308 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 308 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 308 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543