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 1h8s_1_A DATA FIRST_RESID 4 DATA SEQUENCE DIVLTQSHKF MSTSVGDRVS ITcKASQDVG TAVAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRHTGVPD RFTGSGSGTD FTLTISNVQS EDLADYFcQQ YSSYPLTFGA DATA SEQUENCE GTKLELKRXX XXXXXXXXXX XXXXXXXXQV QLQEPGGELV RPGASVKLSc DATA SEQUENCE KASGYTFTSY WINWVKQRPG QGLEWIGNIY PSDSYTNYNQ KFKDKATLTV DATA SEQUENCE DKSSSTAYMQ LSSLTSEDSA VYFcARWGYW GQGTLVTVSA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.315 176.300 0.025 0.000 2.045 4 D CA 0.000 54.027 54.000 0.045 0.000 0.868 4 D CB 0.000 40.843 40.800 0.071 0.000 0.688 5 I N 1.180 121.751 120.570 0.002 0.000 2.379 5 I HA 0.182 4.355 4.170 0.004 0.000 0.290 5 I C 0.177 176.294 176.117 -0.001 0.000 1.063 5 I CA -0.550 60.742 61.300 -0.013 0.000 1.351 5 I CB 0.867 38.834 38.000 -0.054 0.000 1.410 5 I HN -0.013 nan 8.210 nan 0.000 0.505 6 V N 8.136 128.059 119.914 0.015 0.000 2.465 6 V HA 0.275 4.397 4.120 0.004 0.000 0.279 6 V C 0.198 176.306 176.094 0.023 0.000 1.045 6 V CA -0.468 61.849 62.300 0.028 0.000 0.938 6 V CB 1.549 33.394 31.823 0.037 0.000 0.986 6 V HN 0.477 nan 8.190 nan 0.000 0.467 7 L N 4.702 125.941 121.223 0.027 0.000 2.277 7 L HA 0.384 4.726 4.340 0.004 0.000 0.284 7 L C 0.193 177.091 176.870 0.048 0.000 1.028 7 L CA -0.143 54.712 54.840 0.024 0.000 0.835 7 L CB 1.498 43.552 42.059 -0.008 0.000 1.215 7 L HN 0.612 nan 8.230 nan 0.000 0.425 8 T N 2.799 117.385 114.554 0.053 0.000 2.739 8 T HA 0.150 4.502 4.350 0.004 0.000 0.298 8 T C -0.024 174.714 174.700 0.063 0.000 0.929 8 T CA -0.129 62.002 62.100 0.052 0.000 1.014 8 T CB 0.661 69.553 68.868 0.041 0.000 0.914 8 T HN 0.457 nan 8.240 nan 0.000 0.509 9 Q N 2.226 122.069 119.800 0.071 0.000 2.279 9 Q HA 0.202 4.544 4.340 0.004 0.000 0.256 9 Q C 1.470 177.489 176.000 0.032 0.000 0.937 9 Q CA -0.470 55.394 55.803 0.102 0.000 0.933 9 Q CB 0.727 29.550 28.738 0.143 0.000 1.189 9 Q HN 0.836 nan 8.270 nan 0.000 0.417 10 S N 3.461 119.151 115.700 -0.015 0.000 2.387 10 S HA -0.147 4.325 4.470 0.004 0.000 0.230 10 S C 0.358 174.593 174.600 -0.609 0.000 1.035 10 S CA 1.054 59.085 58.200 -0.282 0.000 1.014 10 S CB -0.106 62.930 63.200 -0.273 0.000 0.836 10 S HN 0.693 nan 8.310 nan 0.000 0.466 11 H N -0.576 118.552 119.070 0.097 0.000 2.974 11 H HA 0.415 4.973 4.556 0.004 0.000 0.366 11 H C 0.358 175.709 175.328 0.039 0.000 1.155 11 H CA -0.728 55.369 56.048 0.082 0.000 1.186 11 H CB 1.940 31.759 29.762 0.095 0.000 1.799 11 H HN 0.120 nan 8.280 nan 0.000 0.541 12 K N 1.837 122.308 120.400 0.118 0.000 2.103 12 K HA 0.060 4.382 4.320 0.004 0.000 0.204 12 K C -0.457 175.875 176.600 -0.446 0.000 1.052 12 K CA 1.176 57.357 56.287 -0.176 0.000 0.945 12 K CB 0.401 32.789 32.500 -0.188 0.000 0.722 12 K HN 0.178 nan 8.250 nan 0.000 0.443 13 F N 0.383 120.417 119.950 0.141 0.000 2.529 13 F HA 0.440 4.969 4.527 0.004 0.000 0.320 13 F C -0.363 175.483 175.800 0.077 0.000 1.118 13 F CA -0.817 57.243 58.000 0.101 0.000 0.915 13 F CB 1.884 40.922 39.000 0.064 0.000 1.161 13 F HN -0.218 nan 8.300 nan 0.000 0.445 14 M N 2.373 122.113 119.600 0.233 0.000 2.259 14 M HA 0.382 4.864 4.480 0.004 0.000 0.304 14 M C -0.907 175.456 176.300 0.106 0.000 1.019 14 M CA -0.394 54.980 55.300 0.124 0.000 0.922 14 M CB 2.274 34.941 32.600 0.112 0.000 1.600 14 M HN 0.509 nan 8.290 nan 0.000 0.433 15 S N 1.448 117.181 115.700 0.055 0.000 2.541 15 S HA 0.697 5.169 4.470 0.004 0.000 0.283 15 S C -0.171 174.440 174.600 0.019 0.000 1.196 15 S CA -0.421 57.803 58.200 0.040 0.000 1.062 15 S CB 1.747 64.957 63.200 0.018 0.000 1.009 15 S HN 0.770 nan 8.310 nan 0.000 0.502 16 T N 0.721 115.287 114.554 0.020 0.000 2.671 16 T HA 0.709 5.061 4.350 0.004 0.000 0.300 16 T C -1.683 173.018 174.700 0.003 0.000 1.238 16 T CA -0.528 61.574 62.100 0.003 0.000 1.020 16 T CB 1.196 70.063 68.868 -0.002 0.000 1.503 16 T HN 0.732 nan 8.240 nan 0.000 0.497 17 S N 0.325 116.020 115.700 -0.008 0.000 2.546 17 S HA 0.628 5.100 4.470 0.004 0.000 0.274 17 S C -0.846 173.745 174.600 -0.014 0.000 1.121 17 S CA -0.752 57.444 58.200 -0.007 0.000 0.887 17 S CB 1.095 64.289 63.200 -0.009 0.000 1.094 17 S HN 0.706 nan 8.310 nan 0.000 0.474 18 V N 2.724 122.632 119.914 -0.009 0.000 2.506 18 V HA 0.416 4.538 4.120 0.004 0.000 0.296 18 V C 1.683 177.763 176.094 -0.024 0.000 1.004 18 V CA 1.788 64.080 62.300 -0.014 0.000 1.150 18 V CB -0.389 31.430 31.823 -0.006 0.000 0.911 18 V HN 1.705 nan 8.190 nan 0.000 0.476 19 G N 3.778 112.556 108.800 -0.038 0.000 2.253 19 G HA2 -0.152 3.810 3.960 0.004 0.000 0.209 19 G HA3 -0.152 3.810 3.960 0.004 0.000 0.209 19 G C -0.090 174.779 174.900 -0.052 0.000 0.997 19 G CA -0.078 44.996 45.100 -0.042 0.000 0.640 19 G HN 0.637 nan 8.290 nan 0.000 0.496 20 D N 0.094 120.462 120.400 -0.054 0.000 2.387 20 D HA 0.576 5.219 4.640 0.004 0.000 0.251 20 D C 0.646 176.895 176.300 -0.084 0.000 1.141 20 D CA -0.299 53.665 54.000 -0.059 0.000 0.987 20 D CB 0.883 41.654 40.800 -0.047 0.000 1.116 20 D HN 0.380 nan 8.370 nan 0.000 0.491 21 R N 0.126 120.575 120.500 -0.084 0.000 2.428 21 R HA 0.572 4.915 4.340 0.004 0.000 0.294 21 R C -1.278 174.959 176.300 -0.105 0.000 1.000 21 R CA -0.542 55.494 56.100 -0.107 0.000 0.960 21 R CB 0.750 30.995 30.300 -0.091 0.000 1.076 21 R HN 0.159 nan 8.270 nan 0.000 0.475 22 V N 2.131 121.960 119.914 -0.141 0.000 2.876 22 V HA 0.461 4.583 4.120 0.004 0.000 0.312 22 V C -0.827 175.176 176.094 -0.152 0.000 1.085 22 V CA -0.720 61.502 62.300 -0.129 0.000 0.945 22 V CB 2.440 34.172 31.823 -0.151 0.000 1.017 22 V HN 0.813 nan 8.190 nan 0.000 0.428 23 S N 3.830 119.467 115.700 -0.105 0.000 2.707 23 S HA 0.691 5.164 4.470 0.004 0.000 0.303 23 S C -0.768 173.791 174.600 -0.068 0.000 1.132 23 S CA -0.322 57.811 58.200 -0.112 0.000 1.046 23 S CB 1.032 64.192 63.200 -0.065 0.000 1.004 23 S HN 0.515 nan 8.310 nan 0.000 0.483 24 I N 3.356 123.836 120.570 -0.150 0.000 2.404 24 I HA 0.479 4.651 4.170 0.004 0.000 0.293 24 I C 0.335 176.485 176.117 0.054 0.000 0.992 24 I CA -0.403 60.878 61.300 -0.033 0.000 1.149 24 I CB 2.051 40.005 38.000 -0.078 0.000 1.315 24 I HN 0.581 nan 8.210 nan 0.000 0.446 25 T N 1.664 116.361 114.554 0.238 0.000 2.924 25 T HA 0.663 5.015 4.350 0.004 0.000 0.291 25 T C -0.834 174.109 174.700 0.404 0.000 1.045 25 T CA -0.689 61.618 62.100 0.345 0.000 1.015 25 T CB 1.754 70.719 68.868 0.162 0.000 1.103 25 T HN 0.558 nan 8.240 nan 0.000 0.496 26 c N 1.623 120.469 118.600 0.411 0.000 2.482 26 c HA 0.764 5.336 4.570 0.004 0.000 0.317 26 c C -0.395 173.840 174.090 0.242 0.000 1.197 26 c CA -0.818 55.657 56.329 0.244 0.000 1.432 26 c CB 1.347 43.900 42.510 0.071 0.000 2.062 26 c HN 1.113 nan 8.230 nan 0.000 0.471 27 K N 2.641 123.133 120.400 0.154 0.000 2.394 27 K HA 0.704 5.027 4.320 0.004 0.000 0.260 27 K C -0.312 176.360 176.600 0.121 0.000 0.967 27 K CA -0.123 56.246 56.287 0.136 0.000 0.855 27 K CB 1.109 33.653 32.500 0.073 0.000 1.101 27 K HN 0.837 nan 8.250 nan 0.000 0.433 28 A N 2.519 125.439 122.820 0.168 0.000 2.401 28 A HA 0.166 4.488 4.320 0.004 0.000 0.259 28 A C 0.993 178.618 177.584 0.068 0.000 1.103 28 A CA -0.095 52.003 52.037 0.103 0.000 0.789 28 A CB 0.537 19.614 19.000 0.128 0.000 1.035 28 A HN 0.938 nan 8.150 nan 0.000 0.491 29 S N 1.491 117.215 115.700 0.040 0.000 2.515 29 S HA 0.017 4.489 4.470 0.004 0.000 0.231 29 S C 0.594 175.209 174.600 0.025 0.000 0.987 29 S CA 0.752 58.971 58.200 0.031 0.000 0.936 29 S CB -0.216 62.999 63.200 0.025 0.000 0.766 29 S HN 0.770 nan 8.310 nan 0.000 0.528 30 Q N 0.032 119.846 119.800 0.024 0.000 2.544 30 Q HA 0.361 4.703 4.340 0.004 0.000 0.291 30 Q C -1.679 174.338 176.000 0.029 0.000 1.068 30 Q CA -0.963 54.849 55.803 0.016 0.000 0.785 30 Q CB 1.099 29.837 28.738 0.000 0.000 1.481 30 Q HN 0.153 nan 8.270 nan 0.000 0.430 31 D N 1.227 121.642 120.400 0.024 0.000 2.383 31 D HA 0.103 4.746 4.640 0.004 0.000 0.252 31 D C 0.178 176.494 176.300 0.027 0.000 1.166 31 D CA 0.215 54.240 54.000 0.042 0.000 0.879 31 D CB 1.298 42.113 40.800 0.025 0.000 1.164 31 D HN 0.415 nan 8.370 nan 0.000 0.462 32 V N 1.498 121.454 119.914 0.069 0.000 3.159 32 V HA 0.421 4.543 4.120 0.004 0.000 0.333 32 V C 1.215 177.309 176.094 -0.001 0.000 1.424 32 V CA 0.289 62.569 62.300 -0.032 0.000 1.125 32 V CB -0.119 31.606 31.823 -0.164 0.000 1.075 32 V HN 0.761 nan 8.190 nan 0.000 0.482 33 G N 2.602 111.460 108.800 0.097 0.000 2.611 33 G HA2 -0.378 3.584 3.960 0.004 0.000 0.301 33 G HA3 -0.378 3.584 3.960 0.004 0.000 0.301 33 G C 0.794 175.835 174.900 0.234 0.000 1.233 33 G CA 1.529 46.704 45.100 0.125 0.000 0.993 33 G HN 1.470 nan 8.290 nan 0.000 0.553 34 T N -2.117 112.573 114.554 0.228 0.000 3.132 34 T HA 0.670 5.022 4.350 0.004 0.000 0.274 34 T C 0.778 175.587 174.700 0.182 0.000 1.011 34 T CA 1.228 63.519 62.100 0.318 0.000 0.899 34 T CB 0.739 69.826 68.868 0.365 0.000 1.089 34 T HN 1.897 nan 8.240 nan 0.000 0.543 35 A N 1.606 124.321 122.820 -0.173 0.000 2.805 35 A HA 0.645 4.967 4.320 0.004 0.000 0.301 35 A C -0.242 176.623 177.584 -1.197 0.000 1.557 35 A CA -0.364 51.032 52.037 -1.068 0.000 1.254 35 A CB -0.453 17.788 19.000 -1.265 0.000 1.114 35 A HN 0.415 nan 8.150 nan 0.000 0.553 36 V N 0.988 120.447 119.914 -0.758 0.000 2.932 36 V HA 0.754 4.876 4.120 0.004 0.000 0.307 36 V C -0.019 176.003 176.094 -0.121 0.000 1.147 36 V CA -0.166 61.793 62.300 -0.568 0.000 0.951 36 V CB 1.989 33.243 31.823 -0.948 0.000 1.031 36 V HN 1.089 nan 8.190 nan 0.000 0.426 37 A N 3.216 125.963 122.820 -0.121 0.000 2.413 37 A HA 0.942 5.264 4.320 0.004 0.000 0.307 37 A C -1.988 175.361 177.584 -0.391 0.000 1.087 37 A CA -0.542 51.413 52.037 -0.136 0.000 0.750 37 A CB 1.376 20.268 19.000 -0.180 0.000 1.296 37 A HN 0.785 nan 8.150 nan 0.000 0.423 38 W N 0.269 121.353 121.300 -0.361 0.000 2.656 38 W HA 0.671 5.334 4.660 0.004 0.000 0.327 38 W C -1.154 174.969 176.519 -0.660 0.000 1.041 38 W CA 0.070 57.218 57.345 -0.327 0.000 1.229 38 W CB 1.632 31.009 29.460 -0.138 0.000 1.397 38 W HN 0.631 nan 8.180 nan 0.000 0.479 39 Y N 1.057 121.111 120.300 -0.409 0.000 2.536 39 Y HA 0.409 4.961 4.550 0.003 0.000 0.347 39 Y C -0.084 175.448 175.900 -0.612 0.000 1.000 39 Y CA -1.341 56.329 58.100 -0.716 0.000 1.051 39 Y CB 2.181 39.827 38.460 -1.357 0.000 1.259 39 Y HN 0.285 nan 8.280 nan 0.000 0.468 40 Q N 2.428 122.005 119.800 -0.372 0.000 2.333 40 Q HA 0.419 4.761 4.340 0.004 0.000 0.267 40 Q C -1.629 174.127 176.000 -0.407 0.000 1.012 40 Q CA -0.842 54.650 55.803 -0.518 0.000 0.824 40 Q CB 1.957 30.420 28.738 -0.457 0.000 1.290 40 Q HN 0.806 nan 8.270 nan 0.000 0.449 41 Q N 3.495 123.077 119.800 -0.364 0.000 2.274 41 Q HA 0.346 4.689 4.340 0.004 0.000 0.268 41 Q C -1.368 174.512 176.000 -0.199 0.000 1.015 41 Q CA -0.783 54.873 55.803 -0.245 0.000 0.775 41 Q CB 1.382 30.025 28.738 -0.159 0.000 1.256 41 Q HN 0.463 nan 8.270 nan 0.000 0.442 42 K N 3.291 123.598 120.400 -0.154 0.000 2.095 42 K HA 0.520 4.842 4.320 0.004 0.000 0.252 42 K C -2.557 174.008 176.600 -0.058 0.000 0.977 42 K CA -2.080 54.150 56.287 -0.095 0.000 0.900 42 K CB 0.760 33.217 32.500 -0.071 0.000 1.060 42 K HN 0.469 nan 8.250 nan 0.000 0.449 43 P HA 0.038 nan 4.420 nan 0.000 0.268 43 P C 0.484 177.784 177.300 -0.001 0.000 1.204 43 P CA 0.651 63.746 63.100 -0.009 0.000 0.768 43 P CB 0.344 32.045 31.700 0.002 0.000 0.842 44 G N 1.199 110.006 108.800 0.013 0.000 2.148 44 G HA2 -0.251 3.711 3.960 0.004 0.000 0.254 44 G HA3 -0.251 3.711 3.960 0.004 0.000 0.254 44 G C 0.068 174.987 174.900 0.032 0.000 0.981 44 G CA -0.020 45.094 45.100 0.022 0.000 0.670 44 G HN 0.578 nan 8.290 nan 0.000 0.528 45 Q N -0.856 118.958 119.800 0.024 0.000 2.873 45 Q HA 0.734 5.076 4.340 0.004 0.000 0.297 45 Q C -0.053 175.954 176.000 0.011 0.000 1.064 45 Q CA -0.285 55.526 55.803 0.013 0.000 0.816 45 Q CB 1.867 30.583 28.738 -0.036 0.000 1.481 45 Q HN 0.610 nan 8.270 nan 0.000 0.488 46 S N -0.623 115.044 115.700 -0.056 0.000 2.568 46 S HA 0.651 5.123 4.470 0.004 0.000 0.302 46 S C -2.739 171.600 174.600 -0.436 0.000 1.082 46 S CA -1.624 56.433 58.200 -0.239 0.000 1.009 46 S CB 1.355 64.507 63.200 -0.080 0.000 1.069 46 S HN 0.231 nan 8.310 nan 0.000 0.500 47 P HA 0.056 nan 4.420 nan 0.000 0.263 47 P C -0.909 176.030 177.300 -0.601 0.000 1.168 47 P CA 0.230 62.811 63.100 -0.866 0.000 0.759 47 P CB 0.257 30.926 31.700 -1.718 0.000 0.782 48 K N 4.066 124.240 120.400 -0.377 0.000 2.450 48 K HA 0.297 4.620 4.320 0.004 0.000 0.257 48 K C -0.816 175.609 176.600 -0.291 0.000 0.953 48 K CA -0.986 55.123 56.287 -0.298 0.000 0.844 48 K CB 0.618 32.955 32.500 -0.273 0.000 1.103 48 K HN 0.223 nan 8.250 nan 0.000 0.429 49 L N 5.682 126.700 121.223 -0.342 0.000 2.559 49 L HA 0.009 4.351 4.340 0.004 0.000 0.274 49 L C 0.184 176.763 176.870 -0.485 0.000 1.205 49 L CA 0.779 55.269 54.840 -0.583 0.000 0.907 49 L CB 0.318 41.957 42.059 -0.699 0.000 1.153 49 L HN 0.866 nan 8.230 nan 0.000 0.490 50 L N 5.274 126.267 121.223 -0.382 0.000 2.526 50 L HA 0.327 4.669 4.340 0.004 0.000 0.210 50 L C -0.087 176.766 176.870 -0.029 0.000 1.048 50 L CA -0.063 54.644 54.840 -0.221 0.000 0.852 50 L CB 0.108 42.001 42.059 -0.278 0.000 1.128 50 L HN 0.420 nan 8.230 nan 0.000 0.482 51 I N -0.622 119.953 120.570 0.009 0.000 2.769 51 I HA 0.366 4.538 4.170 0.004 0.000 0.298 51 I C -1.129 175.103 176.117 0.191 0.000 1.128 51 I CA -0.758 60.609 61.300 0.111 0.000 1.031 51 I CB 1.902 40.010 38.000 0.179 0.000 1.235 51 I HN 0.032 nan 8.210 nan 0.000 0.423 52 Y N -0.423 119.972 120.300 0.158 0.000 2.655 52 Y HA 0.578 5.131 4.550 0.004 0.000 0.336 52 Y C -0.715 175.385 175.900 0.333 0.000 1.154 52 Y CA -1.828 56.394 58.100 0.205 0.000 1.055 52 Y CB 0.667 39.311 38.460 0.308 0.000 1.295 52 Y HN 0.649 nan 8.280 nan 0.000 0.465 53 W N 1.439 123.053 121.300 0.523 0.000 5.538 53 W HA -0.193 4.469 4.660 0.003 0.000 0.377 53 W C 1.297 177.905 176.519 0.148 0.000 1.406 53 W CA 1.843 59.355 57.345 0.277 0.000 0.940 53 W CB -1.350 28.235 29.460 0.209 0.000 2.536 53 W HN 1.387 nan 8.180 nan 0.000 1.504 54 A N -2.120 120.876 122.820 0.294 0.000 3.310 54 A HA -0.469 3.854 4.320 0.004 0.000 0.240 54 A C 1.600 179.364 177.584 0.300 0.000 0.530 54 A CA 3.151 55.381 52.037 0.322 0.000 1.129 54 A CB -1.973 17.287 19.000 0.433 0.000 1.333 54 A HN 1.525 nan 8.150 nan 0.000 0.674 55 S N -2.529 113.295 115.700 0.207 0.000 2.847 55 S HA 0.439 4.911 4.470 0.004 0.000 0.254 55 S C 0.172 174.783 174.600 0.018 0.000 1.039 55 S CA 0.909 59.178 58.200 0.115 0.000 1.113 55 S CB 0.157 63.418 63.200 0.102 0.000 1.092 55 S HN 0.831 nan 8.310 nan 0.000 0.620 56 T N 3.452 117.959 114.554 -0.079 0.000 2.744 56 T HA 0.364 4.717 4.350 0.004 0.000 0.291 56 T C -0.195 174.319 174.700 -0.309 0.000 0.957 56 T CA -0.437 61.513 62.100 -0.250 0.000 1.002 56 T CB 0.934 69.525 68.868 -0.462 0.000 0.919 56 T HN 0.397 nan 8.240 nan 0.000 0.468 57 R N 3.346 123.776 120.500 -0.118 0.000 2.401 57 R HA 0.073 4.415 4.340 0.004 0.000 0.299 57 R C 0.261 176.598 176.300 0.062 0.000 1.064 57 R CA -0.488 55.606 56.100 -0.009 0.000 1.000 57 R CB 0.311 30.629 30.300 0.031 0.000 0.973 57 R HN 0.685 nan 8.270 nan 0.000 0.438 58 H N 2.874 122.005 119.070 0.101 0.000 2.771 58 H HA 0.021 4.579 4.556 0.004 0.000 0.364 58 H C -0.519 174.878 175.328 0.116 0.000 1.133 58 H CA 0.363 56.566 56.048 0.258 0.000 1.423 58 H CB 0.912 30.780 29.762 0.176 0.000 1.425 58 H HN 0.610 nan 8.280 nan 0.000 0.606 59 T N 2.763 117.199 114.554 -0.196 0.000 2.908 59 T HA 0.187 4.540 4.350 0.004 0.000 0.301 59 T C 1.288 176.076 174.700 0.145 0.000 1.019 59 T CA 1.030 63.111 62.100 -0.031 0.000 1.152 59 T CB 0.212 69.001 68.868 -0.132 0.000 0.966 59 T HN 0.832 nan 8.240 nan 0.000 0.540 60 G N 2.248 111.103 108.800 0.092 0.000 2.268 60 G HA2 -0.263 3.699 3.960 0.004 0.000 0.240 60 G HA3 -0.263 3.699 3.960 0.004 0.000 0.240 60 G C 0.290 175.233 174.900 0.071 0.000 1.010 60 G CA -0.088 45.062 45.100 0.084 0.000 0.618 60 G HN 0.787 nan 8.290 nan 0.000 0.516 61 V N 4.483 124.445 119.914 0.081 0.000 2.521 61 V HA 0.384 4.506 4.120 0.004 0.000 0.286 61 V C -0.899 175.256 176.094 0.102 0.000 1.034 61 V CA -0.758 61.565 62.300 0.038 0.000 1.045 61 V CB 1.123 32.941 31.823 -0.008 0.000 0.974 61 V HN 0.346 nan 8.190 nan 0.000 0.480 62 P HA 0.131 nan 4.420 nan 0.000 0.271 62 P C 0.083 177.508 177.300 0.209 0.000 1.216 62 P CA -0.203 63.008 63.100 0.184 0.000 0.776 62 P CB 0.859 32.684 31.700 0.209 0.000 0.881 63 D N 1.818 122.280 120.400 0.102 0.000 2.254 63 D HA -0.206 4.436 4.640 0.004 0.000 0.201 63 D C 1.972 178.280 176.300 0.013 0.000 0.998 63 D CA 1.369 55.403 54.000 0.056 0.000 0.885 63 D CB -0.240 40.571 40.800 0.018 0.000 0.915 63 D HN 0.434 nan 8.370 nan 0.000 0.460 64 R N -0.584 119.892 120.500 -0.040 0.000 2.153 64 R HA -0.138 4.204 4.340 0.004 0.000 0.252 64 R C 0.158 176.229 176.300 -0.382 0.000 1.158 64 R CA 0.674 56.614 56.100 -0.266 0.000 0.975 64 R CB -0.324 29.689 30.300 -0.479 0.000 0.871 64 R HN 0.225 nan 8.270 nan 0.000 0.450 65 F N -0.071 119.830 119.950 -0.082 0.000 2.404 65 F HA 0.238 4.767 4.527 0.004 0.000 0.345 65 F C 0.311 176.044 175.800 -0.113 0.000 1.110 65 F CA -0.089 57.838 58.000 -0.121 0.000 1.130 65 F CB 1.730 40.669 39.000 -0.101 0.000 1.129 65 F HN -0.256 nan 8.300 nan 0.000 0.500 66 T N 1.682 116.233 114.554 -0.005 0.000 2.952 66 T HA 0.636 4.988 4.350 0.004 0.000 0.305 66 T C -0.211 174.437 174.700 -0.087 0.000 1.064 66 T CA -0.944 61.136 62.100 -0.034 0.000 1.008 66 T CB 1.799 70.634 68.868 -0.055 0.000 1.078 66 T HN 0.831 nan 8.240 nan 0.000 0.459 67 G N 1.107 109.890 108.800 -0.029 0.000 2.473 67 G HA2 0.787 4.749 3.960 0.004 0.000 0.321 67 G HA3 0.787 4.749 3.960 0.004 0.000 0.321 67 G C -0.824 174.122 174.900 0.077 0.000 1.200 67 G CA -0.685 44.420 45.100 0.009 0.000 0.963 67 G HN 1.037 nan 8.290 nan 0.000 0.483 68 S N -1.336 114.451 115.700 0.146 0.000 2.615 68 S HA 0.899 5.372 4.470 0.004 0.000 0.268 68 S C -0.264 174.423 174.600 0.145 0.000 1.146 68 S CA 0.021 58.293 58.200 0.120 0.000 0.818 68 S CB 1.459 64.680 63.200 0.035 0.000 1.111 68 S HN 2.677 nan 8.310 nan 0.000 0.465 69 G N -0.258 108.563 108.800 0.035 0.000 2.484 69 G HA2 0.436 4.398 3.960 0.004 0.000 0.685 69 G HA3 0.436 4.398 3.960 0.004 0.000 0.685 69 G C -0.677 174.133 174.900 -0.150 0.000 1.294 69 G CA -0.155 44.836 45.100 -0.180 0.000 0.879 69 G HN 1.964 nan 8.290 nan 0.000 0.646 70 S N -0.175 115.338 115.700 -0.312 0.000 2.562 70 S HA 0.794 5.266 4.470 0.004 0.000 0.274 70 S C 1.019 175.543 174.600 -0.127 0.000 1.160 70 S CA 1.349 59.510 58.200 -0.065 0.000 0.933 70 S CB 1.003 64.214 63.200 0.019 0.000 1.100 70 S HN 2.936 nan 8.310 nan 0.000 0.468 71 G N 3.441 112.307 108.800 0.109 0.000 3.757 71 G HA2 -0.265 3.698 3.960 0.004 0.000 0.215 71 G HA3 -0.265 3.698 3.960 0.004 0.000 0.215 71 G C 0.819 175.795 174.900 0.128 0.000 1.411 71 G CA 1.034 46.189 45.100 0.091 0.000 0.896 71 G HN 1.232 nan 8.290 nan 0.000 0.581 72 T N 0.024 114.528 114.554 -0.085 0.000 3.154 72 T HA 0.283 4.635 4.350 0.004 0.000 0.258 72 T C -0.949 173.689 174.700 -0.102 0.000 0.899 72 T CA 0.766 62.878 62.100 0.021 0.000 0.908 72 T CB 0.414 69.281 68.868 -0.002 0.000 1.260 72 T HN 0.350 nan 8.240 nan 0.000 0.521 73 D N 1.302 121.438 120.400 -0.440 0.000 2.414 73 D HA 0.501 5.144 4.640 0.004 0.000 0.232 73 D C -1.167 174.754 176.300 -0.632 0.000 1.070 73 D CA -0.179 53.627 54.000 -0.325 0.000 0.839 73 D CB 0.701 41.394 40.800 -0.179 0.000 1.079 73 D HN 0.216 nan 8.370 nan 0.000 0.521 74 F N 0.599 120.632 119.950 0.139 0.000 2.480 74 F HA 0.523 5.052 4.527 0.004 0.000 0.329 74 F C 0.812 176.850 175.800 0.397 0.000 1.091 74 F CA -0.520 57.634 58.000 0.256 0.000 0.972 74 F CB 2.078 41.220 39.000 0.237 0.000 1.150 74 F HN -0.092 nan 8.300 nan 0.000 0.467 75 T N 4.221 119.042 114.554 0.445 0.000 2.886 75 T HA 0.476 4.828 4.350 0.004 0.000 0.292 75 T C -1.415 173.178 174.700 -0.179 0.000 1.012 75 T CA -0.613 61.583 62.100 0.161 0.000 0.982 75 T CB 1.660 70.546 68.868 0.029 0.000 1.018 75 T HN 0.471 nan 8.240 nan 0.000 0.451 76 L N 2.931 123.738 121.223 -0.694 0.000 2.343 76 L HA 0.616 4.958 4.340 0.004 0.000 0.278 76 L C -0.899 175.648 176.870 -0.540 0.000 0.996 76 L CA -0.349 53.907 54.840 -0.974 0.000 0.831 76 L CB 1.503 42.438 42.059 -1.874 0.000 1.232 76 L HN 0.663 nan 8.230 nan 0.000 0.413 77 T N 5.832 120.172 114.554 -0.357 0.000 2.829 77 T HA 0.569 4.921 4.350 0.004 0.000 0.280 77 T C -0.191 174.319 174.700 -0.315 0.000 0.999 77 T CA -0.278 61.654 62.100 -0.280 0.000 0.983 77 T CB 1.679 70.433 68.868 -0.190 0.000 0.968 77 T HN 0.393 nan 8.240 nan 0.000 0.446 78 I N 3.005 123.356 120.570 -0.365 0.000 2.359 78 I HA 0.181 4.353 4.170 0.004 0.000 0.284 78 I C 1.644 177.559 176.117 -0.335 0.000 1.018 78 I CA -0.552 60.444 61.300 -0.506 0.000 1.173 78 I CB 1.700 39.324 38.000 -0.626 0.000 1.326 78 I HN 0.780 nan 8.210 nan 0.000 0.462 79 S N 4.631 120.160 115.700 -0.285 0.000 2.351 79 S HA -0.103 4.370 4.470 0.004 0.000 0.220 79 S C 0.851 175.352 174.600 -0.166 0.000 1.035 79 S CA 1.042 59.129 58.200 -0.188 0.000 1.031 79 S CB -0.142 62.969 63.200 -0.148 0.000 0.928 79 S HN 0.673 nan 8.310 nan 0.000 0.433 80 N N 1.672 120.263 118.700 -0.181 0.000 2.746 80 N HA 0.395 5.137 4.740 0.004 0.000 0.250 80 N C -1.330 174.088 175.510 -0.153 0.000 1.146 80 N CA -0.239 52.729 53.050 -0.136 0.000 0.828 80 N CB 1.762 40.191 38.487 -0.098 0.000 1.158 80 N HN 0.136 nan 8.380 nan 0.000 0.519 81 V N 2.126 121.948 119.914 -0.153 0.000 2.681 81 V HA -0.125 3.998 4.120 0.004 0.000 0.306 81 V C 0.616 176.667 176.094 -0.071 0.000 1.077 81 V CA 0.541 62.761 62.300 -0.133 0.000 1.224 81 V CB 0.285 32.053 31.823 -0.092 0.000 0.879 81 V HN 0.428 nan 8.190 nan 0.000 0.494 82 Q N 2.582 122.356 119.800 -0.042 0.000 2.306 82 Q HA 0.473 4.815 4.340 0.004 0.000 0.269 82 Q C 1.212 177.231 176.000 0.032 0.000 1.053 82 Q CA -0.591 55.212 55.803 -0.001 0.000 0.879 82 Q CB 1.716 30.462 28.738 0.013 0.000 1.344 82 Q HN 0.693 nan 8.270 nan 0.000 0.464 83 S N 1.291 117.011 115.700 0.033 0.000 2.353 83 S HA -0.187 4.286 4.470 0.004 0.000 0.222 83 S C 1.264 175.902 174.600 0.062 0.000 1.035 83 S CA 1.808 60.033 58.200 0.042 0.000 1.025 83 S CB -0.049 63.170 63.200 0.031 0.000 0.902 83 S HN 0.679 nan 8.310 nan 0.000 0.440 84 E N 1.208 121.448 120.200 0.066 0.000 2.455 84 E HA -0.193 4.159 4.350 0.004 0.000 0.202 84 E C 0.251 176.928 176.600 0.128 0.000 1.045 84 E CA 1.029 57.476 56.400 0.078 0.000 0.872 84 E CB -0.343 29.400 29.700 0.072 0.000 0.792 84 E HN 0.424 nan 8.360 nan 0.000 0.542 85 D N 0.858 121.357 120.400 0.165 0.000 2.333 85 D HA 0.103 4.745 4.640 0.004 0.000 0.208 85 D C 0.626 177.102 176.300 0.293 0.000 0.984 85 D CA 0.111 54.288 54.000 0.294 0.000 0.873 85 D CB 0.119 41.056 40.800 0.228 0.000 0.935 85 D HN 0.208 nan 8.370 nan 0.000 0.521 86 L N 1.339 122.664 121.223 0.171 0.000 2.565 86 L HA 0.313 4.655 4.340 0.004 0.000 0.275 86 L C 0.456 177.392 176.870 0.109 0.000 1.137 86 L CA -0.098 54.834 54.840 0.152 0.000 0.915 86 L CB -0.099 42.018 42.059 0.097 0.000 1.232 86 L HN -0.055 nan 8.230 nan 0.000 0.473 87 A N 3.141 126.037 122.820 0.126 0.000 2.467 87 A HA 0.505 4.827 4.320 0.004 0.000 0.301 87 A C -1.662 175.859 177.584 -0.104 0.000 1.126 87 A CA -0.789 51.208 52.037 -0.066 0.000 0.632 87 A CB 0.864 19.701 19.000 -0.273 0.000 1.331 87 A HN 0.475 nan 8.150 nan 0.000 0.482 88 D N -0.473 119.790 120.400 -0.230 0.000 2.264 88 D HA 0.632 5.275 4.640 0.004 0.000 0.249 88 D C -1.416 174.661 176.300 -0.371 0.000 1.070 88 D CA 1.073 54.995 54.000 -0.130 0.000 0.912 88 D CB 0.579 41.350 40.800 -0.048 0.000 1.193 88 D HN 0.334 nan 8.370 nan 0.000 0.427 89 Y N 1.146 121.544 120.300 0.165 0.000 2.492 89 Y HA 0.504 5.057 4.550 0.004 0.000 0.346 89 Y C -0.667 175.432 175.900 0.333 0.000 0.997 89 Y CA -1.177 57.026 58.100 0.173 0.000 1.025 89 Y CB 1.306 39.874 38.460 0.179 0.000 1.263 89 Y HN 0.282 nan 8.280 nan 0.000 0.454 90 F N 0.180 120.352 119.950 0.371 0.000 2.631 90 F HA 0.807 5.336 4.527 0.003 0.000 0.308 90 F C -0.957 174.941 175.800 0.162 0.000 1.097 90 F CA -1.822 56.324 58.000 0.242 0.000 0.952 90 F CB 0.551 39.599 39.000 0.080 0.000 1.307 90 F HN 0.591 nan 8.300 nan 0.000 0.450 91 c N 1.143 119.722 118.600 -0.035 0.000 2.397 91 c HA 0.828 5.400 4.570 0.004 0.000 0.343 91 c C -0.626 173.466 174.090 0.004 0.000 1.188 91 c CA -0.440 55.545 56.329 -0.574 0.000 1.992 91 c CB 1.449 43.192 42.510 -1.279 0.000 2.358 91 c HN 1.101 nan 8.230 nan 0.000 0.518 92 Q N 1.361 121.113 119.800 -0.081 0.000 2.375 92 Q HA 0.402 4.744 4.340 0.004 0.000 0.271 92 Q C -1.426 174.450 176.000 -0.208 0.000 1.074 92 Q CA -0.183 55.623 55.803 0.006 0.000 0.808 92 Q CB 1.982 30.924 28.738 0.340 0.000 1.327 92 Q HN 0.902 nan 8.270 nan 0.000 0.441 93 Q N 3.419 123.039 119.800 -0.299 0.000 2.333 93 Q HA 0.169 4.512 4.340 0.004 0.000 0.265 93 Q C -1.659 174.155 176.000 -0.309 0.000 0.989 93 Q CA -0.364 55.211 55.803 -0.380 0.000 0.842 93 Q CB 0.791 29.320 28.738 -0.348 0.000 1.262 93 Q HN 0.826 nan 8.270 nan 0.000 0.451 94 Y N 1.697 121.782 120.300 -0.359 0.000 2.672 94 Y HA 0.409 4.962 4.550 0.003 0.000 0.272 94 Y C 0.901 176.573 175.900 -0.379 0.000 1.055 94 Y CA -0.401 57.473 58.100 -0.377 0.000 1.151 94 Y CB 0.331 38.626 38.460 -0.276 0.000 1.190 94 Y HN 0.454 nan 8.280 nan 0.000 0.574 95 S N 0.832 116.265 115.700 -0.446 0.000 2.406 95 S HA 0.145 4.618 4.470 0.004 0.000 0.224 95 S C 0.750 175.159 174.600 -0.319 0.000 1.030 95 S CA 0.881 58.870 58.200 -0.351 0.000 0.958 95 S CB -0.193 62.834 63.200 -0.288 0.000 0.811 95 S HN 0.676 nan 8.310 nan 0.000 0.489 96 S N -1.194 114.295 115.700 -0.352 0.000 2.615 96 S HA 0.560 5.032 4.470 0.004 0.000 0.269 96 S C -1.344 173.035 174.600 -0.367 0.000 1.161 96 S CA -0.960 57.014 58.200 -0.377 0.000 0.817 96 S CB 0.457 63.536 63.200 -0.202 0.000 1.131 96 S HN 0.313 nan 8.310 nan 0.000 0.467 97 Y N 1.808 122.002 120.300 -0.176 0.000 2.299 97 Y HA 0.503 5.055 4.550 0.003 0.000 0.326 97 Y C -1.685 174.174 175.900 -0.069 0.000 1.164 97 Y CA -1.792 56.196 58.100 -0.187 0.000 1.234 97 Y CB 0.970 39.383 38.460 -0.077 0.000 1.219 97 Y HN 0.517 nan 8.280 nan 0.000 0.497 98 P HA 0.165 nan 4.420 nan 0.000 0.277 98 P C -0.910 176.264 177.300 -0.209 0.000 1.240 98 P CA -0.381 62.773 63.100 0.090 0.000 0.798 98 P CB 1.198 33.118 31.700 0.367 0.000 0.979 99 L N 1.839 122.609 121.223 -0.756 0.000 2.453 99 L HA 0.219 4.561 4.340 0.004 0.000 0.272 99 L C 1.199 177.796 176.870 -0.455 0.000 1.182 99 L CA 0.330 54.726 54.840 -0.739 0.000 0.858 99 L CB -0.087 41.252 42.059 -1.200 0.000 1.120 99 L HN 0.552 nan 8.230 nan 0.000 0.474 100 T N -0.976 113.332 114.554 -0.409 0.000 2.916 100 T HA 0.746 5.098 4.350 0.004 0.000 0.292 100 T C -0.678 173.788 174.700 -0.390 0.000 1.064 100 T CA -0.748 61.212 62.100 -0.233 0.000 1.011 100 T CB 1.826 70.658 68.868 -0.060 0.000 1.152 100 T HN 0.196 nan 8.240 nan 0.000 0.510 101 F N -0.581 119.401 119.950 0.053 0.000 2.593 101 F HA 0.689 5.218 4.527 0.004 0.000 0.320 101 F C 0.942 176.761 175.800 0.032 0.000 1.060 101 F CA -0.994 57.042 58.000 0.059 0.000 0.940 101 F CB 1.928 40.949 39.000 0.035 0.000 1.268 101 F HN 0.990 nan 8.300 nan 0.000 0.475 102 G N 0.080 109.033 108.800 0.255 0.000 2.432 102 G HA2 0.421 4.383 3.960 0.004 0.000 0.257 102 G HA3 0.421 4.383 3.960 0.004 0.000 0.257 102 G C 0.675 175.662 174.900 0.145 0.000 1.238 102 G CA -0.134 45.058 45.100 0.152 0.000 0.838 102 G HN 0.980 nan 8.290 nan 0.000 0.547 103 A N 0.983 123.857 122.820 0.089 0.000 2.194 103 A HA 0.414 4.736 4.320 0.004 0.000 0.220 103 A C 1.673 179.266 177.584 0.015 0.000 1.162 103 A CA 1.731 53.788 52.037 0.034 0.000 0.674 103 A CB -0.916 18.099 19.000 0.026 0.000 0.789 103 A HN 2.624 nan 8.150 nan 0.000 0.470 104 G N -3.447 105.415 108.800 0.104 0.000 2.662 104 G HA2 0.194 4.157 3.960 0.004 0.000 0.686 104 G HA3 0.194 4.157 3.960 0.004 0.000 0.686 104 G C -0.526 174.441 174.900 0.112 0.000 1.271 104 G CA -0.377 44.813 45.100 0.151 0.000 0.816 104 G HN 0.823 nan 8.290 nan 0.000 0.608 105 T N 1.021 115.677 114.554 0.170 0.000 2.937 105 T HA 0.506 4.858 4.350 0.004 0.000 0.297 105 T C -0.063 174.714 174.700 0.127 0.000 0.991 105 T CA -0.614 61.565 62.100 0.132 0.000 0.990 105 T CB 1.623 70.633 68.868 0.237 0.000 0.991 105 T HN 0.715 nan 8.240 nan 0.000 0.440 106 K N 3.562 123.962 120.400 -0.000 0.000 2.262 106 K HA 0.462 4.784 4.320 0.004 0.000 0.282 106 K C -0.783 175.927 176.600 0.183 0.000 1.066 106 K CA -0.762 55.572 56.287 0.079 0.000 0.901 106 K CB 0.478 33.003 32.500 0.041 0.000 1.089 106 K HN 0.327 nan 8.250 nan 0.000 0.476 107 L N 5.942 127.301 121.223 0.226 0.000 2.257 107 L HA 0.251 4.594 4.340 0.004 0.000 0.290 107 L C -0.567 176.407 176.870 0.172 0.000 1.044 107 L CA 0.489 55.457 54.840 0.214 0.000 0.810 107 L CB 0.530 42.759 42.059 0.283 0.000 1.193 107 L HN 0.786 nan 8.230 nan 0.000 0.425 108 E N 3.615 123.902 120.200 0.144 0.000 2.442 108 E HA 0.347 4.699 4.350 0.004 0.000 0.261 108 E C -0.097 176.548 176.600 0.075 0.000 0.935 108 E CA -0.823 55.644 56.400 0.112 0.000 0.856 108 E CB 0.978 30.754 29.700 0.127 0.000 1.571 108 E HN 0.418 nan 8.360 nan 0.000 0.431 109 L N -0.899 120.357 121.223 0.054 0.000 2.354 109 L HA 0.279 4.621 4.340 0.004 0.000 0.212 109 L C 1.015 177.898 176.870 0.023 0.000 1.091 109 L CA 1.008 55.868 54.840 0.033 0.000 0.828 109 L CB -0.139 41.935 42.059 0.025 0.000 0.973 109 L HN 0.703 nan 8.230 nan 0.000 0.461 110 K N 0.299 120.713 120.400 0.022 0.000 2.548 110 K HA 0.930 5.252 4.320 0.004 0.000 0.282 110 K C -0.596 175.999 176.600 -0.009 0.000 1.006 110 K CA 0.031 56.320 56.287 0.003 0.000 0.892 110 K CB 1.575 34.071 32.500 -0.007 0.000 1.499 110 K HN 0.003 nan 8.250 nan 0.000 0.433 133 V N 2.405 122.325 119.914 0.009 0.000 2.599 133 V HA 0.394 4.516 4.120 0.004 0.000 0.300 133 V C 0.408 176.507 176.094 0.008 0.000 1.034 133 V CA 0.882 63.187 62.300 0.008 0.000 1.115 133 V CB 1.216 33.043 31.823 0.008 0.000 0.934 133 V HN 0.841 nan 8.190 nan 0.000 0.485 134 Q N 4.633 124.438 119.800 0.008 0.000 2.274 134 Q HA 0.606 4.949 4.340 0.004 0.000 0.268 134 Q C -1.959 174.045 176.000 0.008 0.000 1.015 134 Q CA -0.789 55.019 55.803 0.008 0.000 0.775 134 Q CB 1.964 30.707 28.738 0.009 0.000 1.256 134 Q HN 0.637 nan 8.270 nan 0.000 0.442 135 L N 4.230 125.458 121.223 0.008 0.000 2.441 135 L HA 0.309 4.651 4.340 0.004 0.000 0.270 135 L C -0.778 176.096 176.870 0.007 0.000 0.973 135 L CA 0.337 55.181 54.840 0.007 0.000 0.842 135 L CB 1.680 43.742 42.059 0.007 0.000 1.239 135 L HN 0.914 nan 8.230 nan 0.000 0.406 136 Q N 2.884 122.688 119.800 0.005 0.000 2.454 136 Q HA -0.206 4.136 4.340 0.004 0.000 0.341 136 Q C -1.017 174.987 176.000 0.006 0.000 1.437 136 Q CA 1.095 56.901 55.803 0.004 0.000 0.935 136 Q CB -0.558 28.183 28.738 0.006 0.000 1.164 136 Q HN 0.765 nan 8.270 nan 0.000 0.373 137 E N 1.917 122.120 120.200 0.005 0.000 2.675 137 E HA 0.328 4.680 4.350 0.004 0.000 0.236 137 E C -2.269 174.333 176.600 0.003 0.000 1.059 137 E CA -1.400 55.007 56.400 0.011 0.000 0.775 137 E CB 1.320 31.030 29.700 0.017 0.000 1.356 137 E HN 0.323 nan 8.360 nan 0.000 0.403 138 P HA 0.316 nan 4.420 nan 0.000 0.284 138 P C 0.282 177.574 177.300 -0.014 0.000 1.292 138 P CA -0.366 62.725 63.100 -0.015 0.000 0.800 138 P CB 1.028 32.699 31.700 -0.048 0.000 1.188 139 G N -1.963 106.834 108.800 -0.005 0.000 2.535 139 G HA2 0.574 4.536 3.960 0.004 0.000 0.282 139 G HA3 0.574 4.536 3.960 0.004 0.000 0.282 139 G C -0.144 174.755 174.900 -0.002 0.000 1.350 139 G CA -0.129 44.971 45.100 0.000 0.000 1.039 139 G HN 0.824 nan 8.290 nan 0.000 0.509 140 G N -1.486 107.318 108.800 0.007 0.000 2.335 140 G HA2 0.509 4.472 3.960 0.004 0.000 0.291 140 G HA3 0.509 4.472 3.960 0.004 0.000 0.291 140 G C -1.598 173.312 174.900 0.016 0.000 1.261 140 G CA -0.119 44.990 45.100 0.014 0.000 0.871 140 G HN 0.894 nan 8.290 nan 0.000 0.491 141 E N -0.378 119.835 120.200 0.021 0.000 2.393 141 E HA 0.615 4.967 4.350 0.004 0.000 0.273 141 E C -1.530 175.081 176.600 0.018 0.000 0.918 141 E CA -1.031 55.379 56.400 0.017 0.000 0.773 141 E CB 2.527 32.236 29.700 0.015 0.000 1.275 141 E HN 0.828 nan 8.360 nan 0.000 0.451 142 L N 2.325 123.555 121.223 0.012 0.000 2.319 142 L HA 0.485 4.828 4.340 0.004 0.000 0.281 142 L C -0.633 176.242 176.870 0.008 0.000 1.005 142 L CA -0.639 54.208 54.840 0.012 0.000 0.828 142 L CB 0.800 42.864 42.059 0.009 0.000 1.227 142 L HN 0.601 nan 8.230 nan 0.000 0.415 143 V N 3.316 123.235 119.914 0.008 0.000 3.204 143 V HA 0.695 4.817 4.120 0.004 0.000 0.316 143 V C -0.248 175.848 176.094 0.002 0.000 1.160 143 V CA -1.184 61.117 62.300 0.002 0.000 1.044 143 V CB 1.841 33.661 31.823 -0.004 0.000 1.136 143 V HN 0.927 nan 8.190 nan 0.000 0.455 144 R N 0.783 121.282 120.500 -0.003 0.000 2.540 144 R HA 0.586 4.928 4.340 0.004 0.000 0.287 144 R C -2.737 173.560 176.300 -0.004 0.000 0.980 144 R CA -1.996 54.103 56.100 -0.003 0.000 0.966 144 R CB 1.735 32.032 30.300 -0.005 0.000 1.106 144 R HN 0.598 nan 8.270 nan 0.000 0.480 145 P HA 0.016 nan 4.420 nan 0.000 0.265 145 P C 0.139 177.435 177.300 -0.008 0.000 1.187 145 P CA 1.250 64.349 63.100 -0.002 0.000 0.766 145 P CB 0.707 32.407 31.700 -0.000 0.000 0.820 146 G N 0.931 109.725 108.800 -0.010 0.000 2.234 146 G HA2 -0.249 3.713 3.960 0.004 0.000 0.260 146 G HA3 -0.249 3.713 3.960 0.004 0.000 0.260 146 G C 0.612 175.500 174.900 -0.021 0.000 0.987 146 G CA 0.274 45.365 45.100 -0.016 0.000 0.625 146 G HN 0.852 nan 8.290 nan 0.000 0.532 147 A N -0.455 122.353 122.820 -0.020 0.000 2.260 147 A HA 0.848 5.170 4.320 0.004 0.000 0.278 147 A C 0.810 178.372 177.584 -0.036 0.000 1.269 147 A CA 1.105 53.127 52.037 -0.026 0.000 0.824 147 A CB 0.722 19.709 19.000 -0.022 0.000 1.238 147 A HN 1.779 nan 8.150 nan 0.000 0.507 148 S N -2.437 113.237 115.700 -0.043 0.000 2.570 148 S HA 0.622 5.094 4.470 0.004 0.000 0.286 148 S C -1.477 173.084 174.600 -0.064 0.000 1.099 148 S CA -0.423 57.741 58.200 -0.059 0.000 0.913 148 S CB 1.508 64.669 63.200 -0.064 0.000 1.085 148 S HN 1.471 nan 8.310 nan 0.000 0.480 149 V N 3.346 123.208 119.914 -0.087 0.000 2.841 149 V HA 0.660 4.782 4.120 0.004 0.000 0.310 149 V C -1.200 174.824 176.094 -0.116 0.000 1.090 149 V CA -0.704 61.543 62.300 -0.088 0.000 0.930 149 V CB 2.159 33.931 31.823 -0.086 0.000 1.014 149 V HN 0.942 nan 8.190 nan 0.000 0.425 150 K N 6.088 126.438 120.400 -0.083 0.000 2.507 150 K HA 0.568 4.891 4.320 0.004 0.000 0.253 150 K C -1.247 175.358 176.600 0.008 0.000 0.969 150 K CA -0.538 55.705 56.287 -0.072 0.000 0.908 150 K CB 1.011 33.464 32.500 -0.078 0.000 1.127 150 K HN 0.636 nan 8.250 nan 0.000 0.437 151 L N 2.828 124.022 121.223 -0.048 0.000 2.350 151 L HA 0.302 4.645 4.340 0.004 0.000 0.275 151 L C 0.579 177.560 176.870 0.185 0.000 1.099 151 L CA -0.500 54.361 54.840 0.035 0.000 0.808 151 L CB 1.418 43.444 42.059 -0.056 0.000 1.149 151 L HN 0.642 nan 8.230 nan 0.000 0.442 152 S N 1.082 116.898 115.700 0.193 0.000 2.638 152 S HA 0.553 5.025 4.470 0.004 0.000 0.298 152 S C -0.539 174.124 174.600 0.106 0.000 1.111 152 S CA -0.776 57.438 58.200 0.024 0.000 1.027 152 S CB 1.915 65.082 63.200 -0.055 0.000 1.064 152 S HN 0.762 nan 8.310 nan 0.000 0.525 153 c N 3.255 121.826 118.600 -0.049 0.000 3.362 153 c HA 0.592 5.164 4.570 0.004 0.000 0.276 153 c C -0.575 173.442 174.090 -0.122 0.000 1.102 153 c CA -0.646 55.651 56.329 -0.053 0.000 1.361 153 c CB -0.839 41.592 42.510 -0.132 0.000 1.822 153 c HN 1.092 nan 8.230 nan 0.000 0.538 154 K N 3.524 123.840 120.400 -0.139 0.000 2.368 154 K HA 0.661 4.983 4.320 0.004 0.000 0.282 154 K C 0.013 176.535 176.600 -0.129 0.000 1.035 154 K CA 0.495 56.676 56.287 -0.177 0.000 0.973 154 K CB 0.874 33.290 32.500 -0.139 0.000 0.957 154 K HN 0.827 nan 8.250 nan 0.000 0.474 155 A N 3.051 125.750 122.820 -0.202 0.000 2.340 155 A HA 0.757 5.079 4.320 0.004 0.000 0.331 155 A C -0.908 176.544 177.584 -0.221 0.000 1.140 155 A CA -0.623 51.346 52.037 -0.114 0.000 0.801 155 A CB 1.311 20.299 19.000 -0.020 0.000 1.234 155 A HN 0.699 nan 8.150 nan 0.000 0.469 156 S N -1.091 114.525 115.700 -0.139 0.000 2.550 156 S HA 0.652 5.124 4.470 0.004 0.000 0.270 156 S C 0.534 175.091 174.600 -0.072 0.000 1.145 156 S CA 0.293 58.405 58.200 -0.146 0.000 0.852 156 S CB 1.724 64.870 63.200 -0.090 0.000 1.119 156 S HN 2.464 nan 8.310 nan 0.000 0.465 157 G N 0.753 109.505 108.800 -0.080 0.000 2.179 157 G HA2 -0.228 3.734 3.960 0.004 0.000 0.260 157 G HA3 -0.228 3.734 3.960 0.004 0.000 0.260 157 G C -0.314 174.630 174.900 0.074 0.000 0.977 157 G CA 1.195 46.291 45.100 -0.005 0.000 0.641 157 G HN 1.469 nan 8.290 nan 0.000 0.533 158 Y N -2.412 117.844 120.300 -0.073 0.000 2.670 158 Y HA 0.707 5.260 4.550 0.004 0.000 0.334 158 Y C -0.014 175.910 175.900 0.040 0.000 1.185 158 Y CA -0.910 57.167 58.100 -0.039 0.000 1.053 158 Y CB 0.347 38.715 38.460 -0.153 0.000 1.298 158 Y HN 0.118 nan 8.280 nan 0.000 0.459 159 T N 3.828 118.470 114.554 0.146 0.000 2.848 159 T HA 0.052 4.404 4.350 0.004 0.000 0.283 159 T C 0.653 175.400 174.700 0.077 0.000 0.919 159 T CA -0.031 62.113 62.100 0.075 0.000 1.071 159 T CB -0.516 68.448 68.868 0.160 0.000 0.912 159 T HN 0.638 nan 8.240 nan 0.000 0.570 160 F N 4.030 123.732 119.950 -0.414 0.000 2.085 160 F HA -0.279 4.250 4.527 0.003 0.000 0.299 160 F C 2.568 178.312 175.800 -0.094 0.000 1.096 160 F CA 2.375 60.169 58.000 -0.345 0.000 1.227 160 F CB -0.783 38.022 39.000 -0.324 0.000 0.983 160 F HN 0.589 nan 8.300 nan 0.000 0.482 161 T N -3.302 111.189 114.554 -0.104 0.000 3.098 161 T HA -0.054 4.298 4.350 0.004 0.000 0.266 161 T C 1.660 176.099 174.700 -0.435 0.000 1.145 161 T CA 1.135 63.029 62.100 -0.342 0.000 1.092 161 T CB -0.590 68.176 68.868 -0.171 0.000 0.908 161 T HN 0.243 nan 8.240 nan 0.000 0.526 162 S N 0.178 115.795 115.700 -0.139 0.000 2.577 162 S HA 0.339 4.811 4.470 0.004 0.000 0.219 162 S C -0.869 173.592 174.600 -0.231 0.000 0.962 162 S CA -0.597 57.509 58.200 -0.157 0.000 0.921 162 S CB -0.160 63.000 63.200 -0.065 0.000 0.789 162 S HN 0.633 nan 8.310 nan 0.000 0.497 163 Y N -0.822 119.395 120.300 -0.138 0.000 2.433 163 Y HA 0.391 4.944 4.550 0.004 0.000 0.337 163 Y C -0.691 175.187 175.900 -0.037 0.000 1.026 163 Y CA -2.016 56.111 58.100 0.045 0.000 1.037 163 Y CB 0.470 38.992 38.460 0.103 0.000 1.245 163 Y HN 0.119 nan 8.280 nan 0.000 0.443 164 W N 3.831 125.289 121.300 0.263 0.000 2.209 164 W HA 0.336 4.998 4.660 0.004 0.000 0.344 164 W C -0.234 176.349 176.519 0.107 0.000 1.285 164 W CA 0.303 57.777 57.345 0.215 0.000 1.267 164 W CB 0.255 29.882 29.460 0.278 0.000 1.167 164 W HN 0.257 nan 8.180 nan 0.000 0.574 165 I N 4.021 124.749 120.570 0.262 0.000 2.389 165 I HA 0.185 4.357 4.170 0.004 0.000 0.288 165 I C -0.112 176.082 176.117 0.129 0.000 0.999 165 I CA -0.773 60.581 61.300 0.091 0.000 1.129 165 I CB 0.747 38.741 38.000 -0.010 0.000 1.288 165 I HN 0.381 nan 8.210 nan 0.000 0.444 166 N N 4.943 123.641 118.700 -0.003 0.000 2.443 166 N HA 0.435 5.177 4.740 0.004 0.000 0.293 166 N C -1.592 173.769 175.510 -0.248 0.000 1.159 166 N CA -0.475 52.602 53.050 0.045 0.000 0.904 166 N CB 2.034 40.640 38.487 0.198 0.000 1.214 166 N HN 0.364 nan 8.380 nan 0.000 0.513 167 W N 0.407 121.608 121.300 -0.166 0.000 2.739 167 W HA 0.527 5.189 4.660 0.003 0.000 0.331 167 W C -0.706 175.731 176.519 -0.136 0.000 1.049 167 W CA -0.565 56.701 57.345 -0.132 0.000 1.234 167 W CB 1.404 30.772 29.460 -0.152 0.000 1.404 167 W HN -0.021 nan 8.180 nan 0.000 0.477 168 V N 3.062 123.118 119.914 0.238 0.000 2.709 168 V HA 0.418 4.540 4.120 0.004 0.000 0.308 168 V C -0.446 175.776 176.094 0.214 0.000 1.062 168 V CA -1.595 60.836 62.300 0.220 0.000 0.901 168 V CB 1.839 33.797 31.823 0.224 0.000 1.003 168 V HN 0.413 nan 8.190 nan 0.000 0.425 169 K N 3.525 123.962 120.400 0.061 0.000 2.185 169 K HA 0.597 4.920 4.320 0.004 0.000 0.269 169 K C -0.711 175.821 176.600 -0.113 0.000 0.987 169 K CA -0.488 55.706 56.287 -0.155 0.000 0.865 169 K CB 1.339 33.783 32.500 -0.092 0.000 1.090 169 K HN 0.794 nan 8.250 nan 0.000 0.450 170 Q N 4.719 124.405 119.800 -0.189 0.000 2.303 170 Q HA 0.276 4.618 4.340 0.004 0.000 0.267 170 Q C -1.365 174.551 176.000 -0.140 0.000 1.011 170 Q CA -0.734 55.002 55.803 -0.111 0.000 0.740 170 Q CB 1.230 29.987 28.738 0.031 0.000 1.250 170 Q HN 0.561 nan 8.270 nan 0.000 0.458 171 R N 3.829 124.269 120.500 -0.100 0.000 2.486 171 R HA 0.319 4.662 4.340 0.004 0.000 0.286 171 R C -1.610 174.659 176.300 -0.052 0.000 0.999 171 R CA -1.880 54.177 56.100 -0.072 0.000 0.993 171 R CB 0.749 31.026 30.300 -0.038 0.000 1.084 171 R HN 0.518 nan 8.270 nan 0.000 0.487 172 P HA -0.204 nan 4.420 nan 0.000 0.217 172 P C 0.719 178.014 177.300 -0.009 0.000 1.158 172 P CA 1.568 64.656 63.100 -0.020 0.000 0.887 172 P CB 0.192 31.889 31.700 -0.006 0.000 0.792 173 G N -1.722 107.078 108.800 0.000 0.000 3.774 173 G HA2 0.174 4.136 3.960 0.004 0.000 0.287 173 G HA3 0.174 4.136 3.960 0.004 0.000 0.287 173 G C 0.207 175.103 174.900 -0.008 0.000 1.030 173 G CA -0.154 44.953 45.100 0.011 0.000 0.824 173 G HN 0.281 nan 8.290 nan 0.000 0.518 174 Q N -0.759 119.025 119.800 -0.027 0.000 2.633 174 Q HA 0.587 4.930 4.340 0.004 0.000 0.292 174 Q C -0.065 175.897 176.000 -0.063 0.000 1.089 174 Q CA -1.205 54.582 55.803 -0.026 0.000 0.811 174 Q CB 1.751 30.488 28.738 -0.002 0.000 1.472 174 Q HN 0.147 nan 8.270 nan 0.000 0.464 175 G N 0.526 109.302 108.800 -0.040 0.000 2.432 175 G HA2 0.372 4.334 3.960 0.004 0.000 0.257 175 G HA3 0.372 4.334 3.960 0.004 0.000 0.257 175 G C -0.310 174.533 174.900 -0.095 0.000 1.238 175 G CA -0.512 44.547 45.100 -0.070 0.000 0.838 175 G HN 0.377 nan 8.290 nan 0.000 0.547 176 L N 1.282 122.344 121.223 -0.269 0.000 2.525 176 L HA 0.110 4.452 4.340 0.004 0.000 0.278 176 L C 0.730 177.607 176.870 0.011 0.000 1.218 176 L CA 0.628 55.250 54.840 -0.363 0.000 0.878 176 L CB 0.395 41.799 42.059 -1.092 0.000 1.127 176 L HN 0.517 nan 8.230 nan 0.000 0.492 177 E N 2.038 122.317 120.200 0.132 0.000 2.199 177 E HA 0.168 4.520 4.350 0.004 0.000 0.269 177 E C -1.467 175.409 176.600 0.461 0.000 0.899 177 E CA -0.719 55.903 56.400 0.370 0.000 0.772 177 E CB 1.966 31.890 29.700 0.374 0.000 1.155 177 E HN 0.445 nan 8.360 nan 0.000 0.408 178 W N 4.977 126.507 121.300 0.383 0.000 2.361 178 W HA 0.331 4.993 4.660 0.003 0.000 0.309 178 W C -0.130 176.474 176.519 0.141 0.000 1.122 178 W CA -0.293 57.231 57.345 0.297 0.000 1.208 178 W CB 0.472 30.081 29.460 0.248 0.000 1.246 178 W HN 0.617 nan 8.180 nan 0.000 0.490 179 I N 4.551 124.844 120.570 -0.462 0.000 2.429 179 I HA 0.303 4.475 4.170 0.004 0.000 0.247 179 I C 1.405 176.980 176.117 -0.903 0.000 1.099 179 I CA 1.081 61.973 61.300 -0.681 0.000 1.422 179 I CB -0.363 37.233 38.000 -0.674 0.000 1.112 179 I HN 0.593 nan 8.210 nan 0.000 0.430 180 G N 0.495 108.363 108.800 -1.554 0.000 2.313 180 G HA2 0.202 4.165 3.960 0.004 0.000 0.296 180 G HA3 0.202 4.165 3.960 0.004 0.000 0.296 180 G C -1.935 172.470 174.900 -0.825 0.000 1.356 180 G CA -0.633 43.467 45.100 -1.666 0.000 0.833 180 G HN 0.360 nan 8.290 nan 0.000 0.552 181 N N -1.625 116.942 118.700 -0.222 0.000 2.697 181 N HA 0.807 5.550 4.740 0.004 0.000 0.272 181 N C -1.348 174.371 175.510 0.349 0.000 1.381 181 N CA -1.083 52.126 53.050 0.266 0.000 0.797 181 N CB 3.083 41.924 38.487 0.590 0.000 1.523 181 N HN 0.778 nan 8.380 nan 0.000 0.518 182 I N 0.060 120.934 120.570 0.507 0.000 2.743 182 I HA 0.285 4.458 4.170 0.004 0.000 0.292 182 I C -1.912 174.201 176.117 -0.006 0.000 1.343 182 I CA -0.776 60.695 61.300 0.286 0.000 1.038 182 I CB 2.072 40.144 38.000 0.120 0.000 1.311 182 I HN 0.688 nan 8.210 nan 0.000 0.426 183 Y N 9.397 129.291 120.300 -0.676 0.000 2.425 183 Y HA 0.464 5.016 4.550 0.003 0.000 0.347 183 Y C -2.086 173.512 175.900 -0.503 0.000 0.976 183 Y CA -2.016 55.453 58.100 -1.052 0.000 1.190 183 Y CB 1.215 38.772 38.460 -1.505 0.000 1.136 183 Y HN 0.402 nan 8.280 nan 0.000 0.517 184 P HA -0.204 nan 4.420 nan 0.000 0.218 184 P C 1.823 178.859 177.300 -0.439 0.000 1.148 184 P CA 1.804 64.528 63.100 -0.625 0.000 0.822 184 P CB 0.355 31.352 31.700 -1.171 0.000 0.784 185 S N 0.146 115.478 115.700 -0.614 0.000 2.365 185 S HA -0.198 4.274 4.470 0.004 0.000 0.225 185 S C 1.204 175.769 174.600 -0.058 0.000 1.039 185 S CA 2.117 60.152 58.200 -0.275 0.000 1.033 185 S CB -0.866 62.214 63.200 -0.199 0.000 0.887 185 S HN 0.250 nan 8.310 nan 0.000 0.447 186 D N -1.580 118.839 120.400 0.031 0.000 2.503 186 D HA 0.336 4.978 4.640 0.004 0.000 0.218 186 D C 0.311 176.655 176.300 0.074 0.000 1.183 186 D CA 0.381 54.429 54.000 0.080 0.000 0.827 186 D CB -0.145 40.739 40.800 0.139 0.000 1.034 186 D HN 0.147 nan 8.370 nan 0.000 0.510 187 S N -0.681 115.028 115.700 0.016 0.000 3.587 187 S HA -0.287 4.185 4.470 0.004 0.000 0.337 187 S C -0.130 174.506 174.600 0.059 0.000 1.119 187 S CA 0.103 58.313 58.200 0.016 0.000 0.976 187 S CB -2.508 60.708 63.200 0.026 0.000 0.922 187 S HN 0.673 nan 8.310 nan 0.000 0.503 188 Y N 2.616 122.912 120.300 -0.006 0.000 2.526 188 Y HA 0.384 4.936 4.550 0.003 0.000 0.330 188 Y C 0.801 176.777 175.900 0.127 0.000 1.156 188 Y CA 1.128 59.270 58.100 0.069 0.000 1.419 188 Y CB 0.633 39.154 38.460 0.101 0.000 1.250 188 Y HN 0.337 nan 8.280 nan 0.000 0.540 189 T N 4.035 118.486 114.554 -0.171 0.000 2.907 189 T HA 0.535 4.887 4.350 0.004 0.000 0.292 189 T C -1.140 173.468 174.700 -0.153 0.000 1.043 189 T CA -1.125 60.930 62.100 -0.075 0.000 1.003 189 T CB 1.424 70.106 68.868 -0.310 0.000 1.084 189 T HN 0.663 nan 8.240 nan 0.000 0.483 190 N N 1.447 120.048 118.700 -0.166 0.000 2.296 190 N HA 0.428 5.171 4.740 0.004 0.000 0.294 190 N C -1.812 173.453 175.510 -0.408 0.000 1.033 190 N CA -0.376 52.555 53.050 -0.198 0.000 0.839 190 N CB 1.954 40.263 38.487 -0.297 0.000 1.395 190 N HN 0.609 nan 8.380 nan 0.000 0.479 191 Y N 0.312 120.580 120.300 -0.053 0.000 2.409 191 Y HA 0.249 4.801 4.550 0.003 0.000 0.343 191 Y C 0.602 176.540 175.900 0.063 0.000 0.973 191 Y CA -0.982 57.064 58.100 -0.091 0.000 1.064 191 Y CB 1.269 39.707 38.460 -0.036 0.000 1.207 191 Y HN 0.411 nan 8.280 nan 0.000 0.452 192 N N 2.501 121.354 118.700 0.256 0.000 2.442 192 N HA -0.014 4.729 4.740 0.004 0.000 0.265 192 N C 0.426 176.130 175.510 0.323 0.000 1.138 192 N CA 0.126 53.432 53.050 0.426 0.000 0.956 192 N CB 1.242 40.052 38.487 0.538 0.000 1.067 192 N HN 0.698 nan 8.380 nan 0.000 0.474 193 Q N 3.306 123.251 119.800 0.241 0.000 2.217 193 Q HA -0.225 4.118 4.340 0.004 0.000 0.209 193 Q C 1.550 177.593 176.000 0.071 0.000 0.988 193 Q CA 1.704 57.590 55.803 0.139 0.000 0.878 193 Q CB -0.182 28.622 28.738 0.109 0.000 0.909 193 Q HN 0.678 nan 8.270 nan 0.000 0.424 194 K N -0.343 120.098 120.400 0.070 0.000 2.147 194 K HA -0.111 4.211 4.320 0.004 0.000 0.205 194 K C 0.648 177.044 176.600 -0.341 0.000 1.049 194 K CA 1.074 57.277 56.287 -0.141 0.000 0.936 194 K CB 0.005 32.387 32.500 -0.196 0.000 0.722 194 K HN 0.250 nan 8.250 nan 0.000 0.446 195 F N 0.641 120.606 119.950 0.025 0.000 2.695 195 F HA 0.179 4.708 4.527 0.003 0.000 0.303 195 F C 1.779 177.499 175.800 -0.133 0.000 1.091 195 F CA -0.142 57.843 58.000 -0.026 0.000 1.300 195 F CB 0.210 39.213 39.000 0.005 0.000 1.071 195 F HN -0.055 nan 8.300 nan 0.000 0.578 196 K N 0.882 121.271 120.400 -0.019 0.000 2.097 196 K HA -0.260 4.063 4.320 0.004 0.000 0.214 196 K C 0.609 177.040 176.600 -0.283 0.000 1.052 196 K CA 2.426 58.581 56.287 -0.219 0.000 0.932 196 K CB -0.221 32.216 32.500 -0.105 0.000 0.716 196 K HN 0.193 nan 8.250 nan 0.000 0.455 197 D N -0.615 119.688 120.400 -0.161 0.000 2.349 197 D HA -0.010 4.632 4.640 0.004 0.000 0.214 197 D C 1.322 177.554 176.300 -0.114 0.000 1.063 197 D CA 0.451 54.366 54.000 -0.142 0.000 0.847 197 D CB 0.680 41.419 40.800 -0.103 0.000 0.933 197 D HN 0.228 nan 8.370 nan 0.000 0.513 198 K N 0.678 121.028 120.400 -0.082 0.000 2.387 198 K HA 0.253 4.575 4.320 0.004 0.000 0.197 198 K C 0.069 176.637 176.600 -0.053 0.000 1.127 198 K CA 0.223 56.492 56.287 -0.030 0.000 0.950 198 K CB 0.807 33.344 32.500 0.063 0.000 1.017 198 K HN -0.063 nan 8.250 nan 0.000 0.519 199 A N 0.223 123.002 122.820 -0.069 0.000 2.350 199 A HA 0.616 4.938 4.320 0.004 0.000 0.324 199 A C -0.920 176.569 177.584 -0.159 0.000 1.118 199 A CA -0.342 51.625 52.037 -0.116 0.000 0.783 199 A CB 1.314 20.271 19.000 -0.072 0.000 1.236 199 A HN 0.211 nan 8.150 nan 0.000 0.457 200 T N 1.734 116.226 114.554 -0.103 0.000 2.928 200 T HA 0.553 4.905 4.350 0.004 0.000 0.296 200 T C -1.310 173.401 174.700 0.018 0.000 1.000 200 T CA -0.472 61.633 62.100 0.009 0.000 0.989 200 T CB 0.288 69.123 68.868 -0.055 0.000 1.005 200 T HN 0.373 nan 8.240 nan 0.000 0.442 201 L N 4.975 126.285 121.223 0.145 0.000 2.307 201 L HA 0.797 5.139 4.340 0.004 0.000 0.282 201 L C 0.917 177.821 176.870 0.056 0.000 1.051 201 L CA 0.139 54.981 54.840 0.003 0.000 0.804 201 L CB 1.530 43.555 42.059 -0.057 0.000 1.197 201 L HN 1.068 nan 8.230 nan 0.000 0.431 202 T N 0.142 114.753 114.554 0.095 0.000 2.816 202 T HA 0.895 5.247 4.350 0.004 0.000 0.299 202 T C -0.611 174.235 174.700 0.243 0.000 1.230 202 T CA -0.619 61.560 62.100 0.132 0.000 1.007 202 T CB 1.655 70.579 68.868 0.095 0.000 1.289 202 T HN 0.564 nan 8.240 nan 0.000 0.508 203 V N -1.929 118.129 119.914 0.241 0.000 3.159 203 V HA 0.887 5.009 4.120 0.004 0.000 0.308 203 V C -1.926 174.350 176.094 0.303 0.000 1.190 203 V CA -0.894 61.609 62.300 0.338 0.000 1.037 203 V CB 2.138 34.150 31.823 0.315 0.000 1.060 203 V HN 1.112 nan 8.190 nan 0.000 0.437 204 D N 0.854 121.444 120.400 0.316 0.000 2.389 204 D HA 0.400 5.042 4.640 0.004 0.000 0.256 204 D C 0.662 177.031 176.300 0.114 0.000 1.239 204 D CA -0.440 53.679 54.000 0.197 0.000 0.925 204 D CB 1.813 42.752 40.800 0.233 0.000 1.145 204 D HN 0.661 nan 8.370 nan 0.000 0.542 205 K N 0.803 121.298 120.400 0.159 0.000 2.074 205 K HA -0.187 4.135 4.320 0.004 0.000 0.209 205 K C 1.819 178.411 176.600 -0.015 0.000 1.048 205 K CA 1.471 57.839 56.287 0.135 0.000 0.926 205 K CB 0.013 32.586 32.500 0.121 0.000 0.713 205 K HN 0.352 nan 8.250 nan 0.000 0.444 206 S N 0.895 116.588 115.700 -0.012 0.000 2.387 206 S HA -0.147 4.325 4.470 0.004 0.000 0.230 206 S C 1.640 176.186 174.600 -0.091 0.000 1.035 206 S CA 1.928 60.105 58.200 -0.039 0.000 1.014 206 S CB -0.133 63.058 63.200 -0.015 0.000 0.836 206 S HN 0.369 nan 8.310 nan 0.000 0.466 207 S N 0.246 115.869 115.700 -0.128 0.000 2.663 207 S HA 0.322 4.795 4.470 0.004 0.000 0.243 207 S C 0.466 174.845 174.600 -0.368 0.000 1.009 207 S CA 0.428 58.520 58.200 -0.179 0.000 0.988 207 S CB -0.138 63.004 63.200 -0.097 0.000 0.896 207 S HN 1.339 nan 8.310 nan 0.000 0.502 208 S N -0.131 115.214 115.700 -0.592 0.000 3.477 208 S HA -0.168 4.305 4.470 0.004 0.000 0.371 208 S C -0.055 173.774 174.600 -1.286 0.000 0.965 208 S CA 0.754 58.125 58.200 -1.382 0.000 1.239 208 S CB -2.774 59.854 63.200 -0.954 0.000 0.918 208 S HN 0.613 nan 8.310 nan 0.000 0.498 209 T N 1.402 115.472 114.554 -0.806 0.000 2.879 209 T HA 0.749 5.102 4.350 0.004 0.000 0.290 209 T C 0.127 174.737 174.700 -0.149 0.000 0.993 209 T CA 0.068 61.902 62.100 -0.444 0.000 0.975 209 T CB 1.755 70.378 68.868 -0.410 0.000 0.981 209 T HN 1.024 nan 8.240 nan 0.000 0.439 210 A N 3.128 125.969 122.820 0.035 0.000 2.295 210 A HA 0.879 5.201 4.320 0.004 0.000 0.318 210 A C -1.411 176.242 177.584 0.116 0.000 1.134 210 A CA -0.485 51.718 52.037 0.277 0.000 0.827 210 A CB 0.574 19.825 19.000 0.418 0.000 1.136 210 A HN 0.809 nan 8.150 nan 0.000 0.493 211 Y N -0.506 119.982 120.300 0.313 0.000 2.576 211 Y HA 0.679 5.231 4.550 0.003 0.000 0.346 211 Y C -0.087 175.662 175.900 -0.251 0.000 1.018 211 Y CA -0.681 57.481 58.100 0.104 0.000 1.050 211 Y CB 2.454 40.920 38.460 0.010 0.000 1.280 211 Y HN 0.714 nan 8.280 nan 0.000 0.474 212 M N 2.735 122.088 119.600 -0.412 0.000 2.183 212 M HA 0.354 4.836 4.480 0.004 0.000 0.277 212 M C -1.885 174.154 176.300 -0.434 0.000 0.995 212 M CA -0.480 54.377 55.300 -0.738 0.000 0.969 212 M CB 1.697 33.315 32.600 -1.636 0.000 1.659 212 M HN 0.786 nan 8.290 nan 0.000 0.462 213 Q N 5.599 125.224 119.800 -0.291 0.000 2.347 213 Q HA 0.587 4.929 4.340 0.004 0.000 0.262 213 Q C -1.972 173.895 176.000 -0.222 0.000 0.980 213 Q CA -0.624 55.047 55.803 -0.220 0.000 0.867 213 Q CB 1.270 29.916 28.738 -0.154 0.000 1.242 213 Q HN 0.843 nan 8.270 nan 0.000 0.453 214 L N 3.262 124.347 121.223 -0.230 0.000 2.289 214 L HA 0.478 4.820 4.340 0.004 0.000 0.285 214 L C -0.020 176.775 176.870 -0.124 0.000 1.049 214 L CA -0.649 54.078 54.840 -0.188 0.000 0.804 214 L CB 1.552 43.468 42.059 -0.238 0.000 1.195 214 L HN 0.718 nan 8.230 nan 0.000 0.428 215 S N 0.197 115.841 115.700 -0.094 0.000 2.549 215 S HA 0.502 4.974 4.470 0.004 0.000 0.297 215 S C 0.163 174.731 174.600 -0.052 0.000 1.115 215 S CA -0.650 57.506 58.200 -0.073 0.000 1.059 215 S CB 1.686 64.841 63.200 -0.075 0.000 1.046 215 S HN 0.629 nan 8.310 nan 0.000 0.506 216 S N 0.739 116.412 115.700 -0.044 0.000 3.608 216 S HA -0.130 4.342 4.470 0.004 0.000 0.382 216 S C 0.223 174.810 174.600 -0.022 0.000 0.945 216 S CA 0.146 58.326 58.200 -0.032 0.000 1.256 216 S CB -2.097 61.083 63.200 -0.033 0.000 0.913 216 S HN 0.726 nan 8.310 nan 0.000 0.518 217 L N 1.580 122.791 121.223 -0.019 0.000 2.525 217 L HA 0.214 4.557 4.340 0.004 0.000 0.278 217 L C 1.298 178.171 176.870 0.005 0.000 1.218 217 L CA 0.629 55.468 54.840 -0.003 0.000 0.878 217 L CB 0.122 42.179 42.059 -0.004 0.000 1.127 217 L HN 0.615 nan 8.230 nan 0.000 0.492 218 T N -2.293 112.272 114.554 0.018 0.000 2.910 218 T HA 0.252 4.605 4.350 0.004 0.000 0.287 218 T C 0.953 175.671 174.700 0.030 0.000 1.050 218 T CA -0.191 61.919 62.100 0.017 0.000 1.011 218 T CB 1.636 70.512 68.868 0.012 0.000 1.195 218 T HN 0.573 nan 8.240 nan 0.000 0.540 219 S N -0.278 115.437 115.700 0.024 0.000 2.442 219 S HA -0.138 4.335 4.470 0.004 0.000 0.236 219 S C 1.303 175.927 174.600 0.040 0.000 1.007 219 S CA 1.107 59.325 58.200 0.029 0.000 0.965 219 S CB -0.857 62.355 63.200 0.021 0.000 0.773 219 S HN 0.808 nan 8.310 nan 0.000 0.504 220 E N 1.133 121.358 120.200 0.042 0.000 2.338 220 E HA -0.059 4.293 4.350 0.004 0.000 0.197 220 E C 0.885 177.542 176.600 0.096 0.000 1.007 220 E CA 0.907 57.339 56.400 0.053 0.000 0.849 220 E CB -0.113 29.610 29.700 0.037 0.000 0.774 220 E HN 0.597 nan 8.360 nan 0.000 0.506 221 D N 0.523 120.993 120.400 0.115 0.000 2.340 221 D HA 0.025 4.668 4.640 0.004 0.000 0.220 221 D C -0.045 176.389 176.300 0.223 0.000 1.039 221 D CA 0.285 54.408 54.000 0.205 0.000 0.866 221 D CB 0.277 41.171 40.800 0.158 0.000 0.913 221 D HN -0.090 nan 8.370 nan 0.000 0.523 222 S N 0.788 116.561 115.700 0.120 0.000 2.481 222 S HA 0.463 4.935 4.470 0.004 0.000 0.282 222 S C 0.304 174.919 174.600 0.025 0.000 1.243 222 S CA -0.262 57.989 58.200 0.085 0.000 1.078 222 S CB 0.901 64.127 63.200 0.045 0.000 0.916 222 S HN 0.351 nan 8.310 nan 0.000 0.495 223 A N 3.274 126.081 122.820 -0.022 0.000 2.456 223 A HA 0.584 4.906 4.320 0.004 0.000 0.294 223 A C -1.378 176.016 177.584 -0.317 0.000 1.057 223 A CA -0.726 51.178 52.037 -0.221 0.000 0.623 223 A CB 0.519 19.285 19.000 -0.390 0.000 1.338 223 A HN 0.490 nan 8.150 nan 0.000 0.464 224 V N 0.916 120.592 119.914 -0.396 0.000 2.407 224 V HA 0.452 4.574 4.120 0.004 0.000 0.278 224 V C -1.198 174.534 176.094 -0.603 0.000 1.037 224 V CA 0.048 62.095 62.300 -0.421 0.000 0.900 224 V CB 0.607 32.157 31.823 -0.455 0.000 0.983 224 V HN 0.632 nan 8.190 nan 0.000 0.459 225 Y N 4.740 124.905 120.300 -0.225 0.000 2.331 225 Y HA 0.600 5.152 4.550 0.004 0.000 0.338 225 Y C -0.171 175.682 175.900 -0.079 0.000 0.976 225 Y CA -0.435 57.636 58.100 -0.050 0.000 1.137 225 Y CB 1.196 39.709 38.460 0.089 0.000 1.172 225 Y HN 0.493 nan 8.280 nan 0.000 0.478 226 F N 2.390 122.484 119.950 0.239 0.000 2.470 226 F HA 0.639 5.168 4.527 0.003 0.000 0.329 226 F C 0.177 175.874 175.800 -0.171 0.000 1.072 226 F CA -1.126 56.926 58.000 0.088 0.000 0.989 226 F CB 1.202 40.310 39.000 0.180 0.000 1.193 226 F HN 0.493 nan 8.300 nan 0.000 0.481 227 c N 0.908 119.335 118.600 -0.288 0.000 2.561 227 c HA 1.011 5.583 4.570 0.004 0.000 0.319 227 c C -0.555 173.220 174.090 -0.526 0.000 1.198 227 c CA -0.885 54.913 56.329 -0.886 0.000 1.665 227 c CB 0.507 42.138 42.510 -1.465 0.000 2.258 227 c HN 1.124 nan 8.230 nan 0.000 0.493 228 A N 2.889 125.367 122.820 -0.570 0.000 2.547 228 A HA 0.866 5.189 4.320 0.004 0.000 0.297 228 A C -0.948 176.444 177.584 -0.320 0.000 1.056 228 A CA -0.480 51.223 52.037 -0.558 0.000 0.688 228 A CB 1.457 19.693 19.000 -1.274 0.000 1.282 228 A HN 0.979 nan 8.150 nan 0.000 0.400 229 R N 1.595 121.974 120.500 -0.203 0.000 2.668 229 R HA 0.216 4.558 4.340 0.004 0.000 0.279 229 R C -0.737 175.563 176.300 -0.000 0.000 0.976 229 R CA -0.725 55.342 56.100 -0.055 0.000 0.978 229 R CB 1.031 31.225 30.300 -0.178 0.000 1.133 229 R HN 0.894 nan 8.270 nan 0.000 0.484 230 W N 4.199 125.490 121.300 -0.015 0.000 2.607 230 W HA 0.037 4.699 4.660 0.004 0.000 0.336 230 W C 0.322 176.816 176.519 -0.043 0.000 1.439 230 W CA 1.774 59.099 57.345 -0.033 0.000 1.346 230 W CB -0.082 29.368 29.460 -0.017 0.000 1.425 230 W HN 0.943 nan 8.180 nan 0.000 0.565 231 G N 4.714 113.192 108.800 -0.538 0.000 2.175 231 G HA2 -0.328 3.634 3.960 0.004 0.000 0.244 231 G HA3 -0.328 3.634 3.960 0.004 0.000 0.244 231 G C -0.888 173.665 174.900 -0.578 0.000 0.982 231 G CA 0.176 44.948 45.100 -0.547 0.000 0.641 231 G HN 0.610 nan 8.290 nan 0.000 0.527 232 Y N -1.222 119.023 120.300 -0.092 0.000 2.301 232 Y HA 0.549 5.101 4.550 0.004 0.000 0.325 232 Y C -0.465 175.434 175.900 -0.003 0.000 1.103 232 Y CA -1.392 56.681 58.100 -0.045 0.000 1.182 232 Y CB 0.758 39.131 38.460 -0.146 0.000 1.139 232 Y HN 0.171 nan 8.280 nan 0.000 0.443 233 W N 2.008 123.275 121.300 -0.055 0.000 2.438 233 W HA 0.663 5.326 4.660 0.005 0.000 0.324 233 W C 0.815 177.322 176.519 -0.019 0.000 1.119 233 W CA -0.529 56.752 57.345 -0.106 0.000 1.221 233 W CB 1.321 30.617 29.460 -0.273 0.000 1.253 233 W HN 0.652 nan 8.180 nan 0.000 0.555 234 G N 0.764 109.697 108.800 0.223 0.000 2.653 234 G HA2 0.056 4.018 3.960 0.004 0.000 0.265 234 G HA3 0.056 4.018 3.960 0.004 0.000 0.265 234 G C 0.318 175.424 174.900 0.343 0.000 1.237 234 G CA -0.389 44.832 45.100 0.202 0.000 0.946 234 G HN 0.625 nan 8.290 nan 0.000 0.522 235 Q N -0.557 119.384 119.800 0.235 0.000 2.311 235 Q HA 0.239 4.581 4.340 0.004 0.000 0.203 235 Q C 1.335 177.465 176.000 0.217 0.000 0.954 235 Q CA 0.631 56.577 55.803 0.239 0.000 0.885 235 Q CB 0.074 28.881 28.738 0.116 0.000 0.963 235 Q HN 1.015 nan 8.270 nan 0.000 0.471 236 G N 0.290 109.147 108.800 0.095 0.000 2.707 236 G HA2 -0.169 3.793 3.960 0.004 0.000 0.686 236 G HA3 -0.169 3.793 3.960 0.004 0.000 0.686 236 G C -0.654 174.139 174.900 -0.178 0.000 1.315 236 G CA -0.495 44.397 45.100 -0.346 0.000 0.832 236 G HN 0.077 nan 8.290 nan 0.000 0.573 237 T N 0.357 114.812 114.554 -0.166 0.000 2.991 237 T HA 0.502 4.854 4.350 0.004 0.000 0.303 237 T C -0.450 174.238 174.700 -0.020 0.000 1.015 237 T CA -0.529 61.552 62.100 -0.032 0.000 1.007 237 T CB 1.847 70.758 68.868 0.072 0.000 1.034 237 T HN 1.177 nan 8.240 nan 0.000 0.446 238 L N 4.494 125.702 121.223 -0.025 0.000 2.315 238 L HA 0.520 4.862 4.340 0.004 0.000 0.283 238 L C -0.693 176.206 176.870 0.049 0.000 1.089 238 L CA -0.041 54.792 54.840 -0.012 0.000 0.833 238 L CB 0.288 42.332 42.059 -0.025 0.000 1.170 238 L HN 0.499 nan 8.230 nan 0.000 0.442 239 V N 4.904 124.885 119.914 0.110 0.000 2.347 239 V HA 0.434 4.557 4.120 0.004 0.000 0.280 239 V C 0.188 176.336 176.094 0.090 0.000 1.021 239 V CA -0.406 61.971 62.300 0.127 0.000 0.847 239 V CB 1.417 33.376 31.823 0.227 0.000 0.990 239 V HN 0.835 nan 8.190 nan 0.000 0.444 240 T N 4.797 119.382 114.554 0.052 0.000 2.779 240 T HA 0.508 4.860 4.350 0.004 0.000 0.280 240 T C -0.300 174.421 174.700 0.034 0.000 0.987 240 T CA -0.368 61.755 62.100 0.038 0.000 0.966 240 T CB 1.577 70.458 68.868 0.022 0.000 0.933 240 T HN 0.304 nan 8.240 nan 0.000 0.442 241 V N 3.588 123.524 119.914 0.035 0.000 2.313 241 V HA 0.463 4.585 4.120 0.004 0.000 0.278 241 V C -0.077 176.028 176.094 0.019 0.000 1.017 241 V CA -0.571 61.745 62.300 0.027 0.000 0.823 241 V CB 1.057 32.900 31.823 0.033 0.000 1.010 241 V HN 0.937 nan 8.190 nan 0.000 0.443 242 S N 3.769 119.477 115.700 0.013 0.000 2.659 242 S HA 0.927 5.399 4.470 0.004 0.000 0.312 242 S C -0.035 174.568 174.600 0.006 0.000 1.114 242 S CA -0.075 58.131 58.200 0.009 0.000 1.063 242 S CB 1.714 64.919 63.200 0.009 0.000 0.996 242 S HN 1.174 nan 8.310 nan 0.000 0.478 243 A N 0.000 122.823 122.820 0.005 0.000 2.254 243 A HA 0.000 4.322 4.320 0.004 0.000 0.244 243 A CA 0.000 nan 52.037 nan 0.000 0.836 243 A CB 0.000 19.002 19.000 0.004 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486