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 1gzg_1_A DATA FIRST_RESID 7 DATA SEQUENCE NRAYPYTRLR RNRRDDFSRR LVRENVLTVD DLILPVFVLD GVNQRESIPS DATA SEQUENCE MPGVERLSID QLLIEAEEWV ALGIPALALF PVTPVEKKSL DAAEAYNPEG DATA SEQUENCE IAQRATRALR ERFPELGIIT DVALDPFTTH GQNGILDDDG YVLNDVSIDV DATA SEQUENCE LVRQALSHAE AGAQVVAPSD MMDGRIGAIR EALESAGHTN VRVMAYSAKY DATA SEQUENCE ASAYYGPFRD AVGSASNLGK GNKATYQMDP ANSDEALHEV AADLAEGADM DATA SEQUENCE VMVKPGMPYL DIVRRVKDEF RAPTFVYQVS GEYAMHMGAI QNGWLAESVI DATA SEQUENCE LESLTAFKRA GADGILTYFA KQAAEQLRR 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.505 175.510 -0.008 0.000 1.280 7 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 7 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 8 R N 1.182 121.687 120.500 0.007 0.000 2.513 8 R HA 0.306 4.646 4.340 -0.000 0.000 0.333 8 R C -0.496 175.839 176.300 0.059 0.000 0.925 8 R CA 0.344 56.463 56.100 0.032 0.000 1.072 8 R CB -0.151 30.170 30.300 0.034 0.000 0.914 8 R HN 0.406 nan 8.270 nan 0.000 0.408 9 A N 3.437 126.313 122.820 0.092 0.000 2.435 9 A HA 0.317 4.637 4.320 -0.000 0.000 0.304 9 A C -1.325 176.379 177.584 0.200 0.000 1.064 9 A CA -0.847 51.272 52.037 0.136 0.000 0.727 9 A CB 0.950 20.022 19.000 0.120 0.000 1.284 9 A HN 0.690 nan 8.150 nan 0.000 0.415 10 Y N 3.612 123.954 120.300 0.070 0.000 2.497 10 Y HA 0.444 4.994 4.550 0.000 0.000 0.334 10 Y C -1.254 174.679 175.900 0.055 0.000 1.199 10 Y CA -0.812 57.317 58.100 0.049 0.000 1.425 10 Y CB 0.995 39.467 38.460 0.019 0.000 1.291 10 Y HN 0.499 nan 8.280 nan 0.000 0.562 11 P HA 0.065 nan 4.420 nan 0.000 0.266 11 P C 0.251 177.303 177.300 -0.413 0.000 1.381 11 P CA 0.395 62.928 63.100 -0.945 0.000 0.940 11 P CB 0.003 30.946 31.700 -1.262 0.000 1.435 12 Y N 0.878 121.076 120.300 -0.171 0.000 2.224 12 Y HA -0.057 4.493 4.550 -0.000 0.000 0.289 12 Y C 1.105 176.972 175.900 -0.054 0.000 1.146 12 Y CA 1.298 59.344 58.100 -0.090 0.000 1.182 12 Y CB -0.607 37.821 38.460 -0.053 0.000 0.983 12 Y HN -0.105 nan 8.280 nan 0.000 0.524 13 T N 2.143 116.772 114.554 0.125 0.000 2.756 13 T HA 0.456 4.806 4.350 -0.000 0.000 0.290 13 T C -0.363 174.399 174.700 0.102 0.000 0.985 13 T CA -0.666 61.491 62.100 0.096 0.000 0.955 13 T CB 0.625 69.553 68.868 0.100 0.000 0.930 13 T HN 0.017 nan 8.240 nan 0.000 0.451 14 R N 3.203 123.747 120.500 0.074 0.000 2.371 14 R HA 0.303 4.643 4.340 -0.000 0.000 0.312 14 R C 0.236 176.573 176.300 0.061 0.000 0.980 14 R CA -0.686 55.474 56.100 0.102 0.000 0.867 14 R CB 1.010 31.352 30.300 0.070 0.000 1.163 14 R HN 0.379 nan 8.270 nan 0.000 0.492 15 L N 2.216 123.473 121.223 0.057 0.000 2.362 15 L HA -0.029 4.311 4.340 -0.000 0.000 0.219 15 L C 1.985 178.860 176.870 0.008 0.000 1.134 15 L CA 1.491 56.346 54.840 0.025 0.000 0.807 15 L CB -0.334 41.736 42.059 0.018 0.000 0.927 15 L HN 0.424 nan 8.230 nan 0.000 0.447 16 R N -0.983 119.527 120.500 0.017 0.000 2.280 16 R HA -0.033 4.307 4.340 -0.000 0.000 0.207 16 R C 2.172 178.466 176.300 -0.010 0.000 1.043 16 R CA 0.322 56.423 56.100 0.002 0.000 1.006 16 R CB -0.149 30.159 30.300 0.012 0.000 0.885 16 R HN 0.386 nan 8.270 nan 0.000 0.467 17 R N 0.595 121.093 120.500 -0.005 0.000 2.070 17 R HA -0.077 4.263 4.340 -0.000 0.000 0.233 17 R C 1.648 177.918 176.300 -0.050 0.000 1.137 17 R CA 1.316 57.407 56.100 -0.015 0.000 0.945 17 R CB -0.343 29.955 30.300 -0.003 0.000 0.845 17 R HN 0.227 nan 8.270 nan 0.000 0.430 18 N N 0.788 119.452 118.700 -0.060 0.000 2.364 18 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 18 N C 1.521 176.952 175.510 -0.132 0.000 1.022 18 N CA 0.971 53.954 53.050 -0.112 0.000 0.883 18 N CB -0.119 38.315 38.487 -0.088 0.000 0.965 18 N HN 0.264 nan 8.380 nan 0.000 0.438 19 R N 0.271 120.721 120.500 -0.084 0.000 2.275 19 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 19 R C 1.834 178.090 176.300 -0.073 0.000 0.989 19 R CA 0.091 56.145 56.100 -0.076 0.000 1.016 19 R CB 0.067 30.340 30.300 -0.046 0.000 0.918 19 R HN 0.025 nan 8.270 nan 0.000 0.473 20 R N 1.373 121.831 120.500 -0.071 0.000 2.105 20 R HA -0.071 4.269 4.340 -0.000 0.000 0.239 20 R C -0.197 176.081 176.300 -0.037 0.000 1.135 20 R CA 1.493 57.569 56.100 -0.040 0.000 0.967 20 R CB 0.026 30.315 30.300 -0.018 0.000 0.861 20 R HN 0.083 nan 8.270 nan 0.000 0.442 21 D N -1.638 118.705 120.400 -0.094 0.000 2.601 21 D HA 0.055 4.695 4.640 -0.000 0.000 0.230 21 D C -0.278 175.950 176.300 -0.119 0.000 1.106 21 D CA -0.440 53.527 54.000 -0.054 0.000 0.873 21 D CB 1.632 42.470 40.800 0.065 0.000 1.515 21 D HN -0.074 nan 8.370 nan 0.000 0.468 22 D N 0.402 120.796 120.400 -0.009 0.000 2.123 22 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 22 D C 1.917 178.205 176.300 -0.020 0.000 0.992 22 D CA 1.405 55.401 54.000 -0.007 0.000 0.833 22 D CB -0.081 40.746 40.800 0.045 0.000 0.954 22 D HN 0.462 nan 8.370 nan 0.000 0.455 23 F N 0.663 120.613 119.950 0.000 0.000 2.171 23 F HA -0.094 4.433 4.527 0.000 0.000 0.300 23 F C 2.279 178.079 175.800 0.000 0.000 1.090 23 F CA 1.642 59.642 58.000 0.000 0.000 1.293 23 F CB -1.096 37.904 39.000 0.001 0.000 1.013 23 F HN 0.011 nan 8.300 nan 0.000 0.486 24 S N 0.538 115.469 115.700 -1.281 0.000 2.414 24 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 24 S C 1.977 176.358 174.600 -0.364 0.000 1.022 24 S CA 0.403 58.062 58.200 -0.903 0.000 0.958 24 S CB -0.663 61.956 63.200 -0.968 0.000 0.797 24 S HN 0.482 nan 8.310 nan 0.000 0.493 25 R N 1.340 121.673 120.500 -0.280 0.000 2.081 25 R HA 0.063 4.403 4.340 -0.000 0.000 0.235 25 R C 2.727 178.970 176.300 -0.095 0.000 1.131 25 R CA 1.467 57.481 56.100 -0.144 0.000 0.960 25 R CB -0.286 29.952 30.300 -0.104 0.000 0.856 25 R HN 0.443 nan 8.270 nan 0.000 0.436 26 R N 0.520 120.974 120.500 -0.077 0.000 2.081 26 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 26 R C 2.385 178.674 176.300 -0.019 0.000 1.131 26 R CA 1.154 57.238 56.100 -0.026 0.000 0.960 26 R CB -0.374 29.934 30.300 0.014 0.000 0.856 26 R HN 0.192 nan 8.270 nan 0.000 0.436 27 L N 0.548 121.755 121.223 -0.027 0.000 2.083 27 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 27 L C 2.240 179.098 176.870 -0.020 0.000 1.083 27 L CA 1.045 55.882 54.840 -0.004 0.000 0.752 27 L CB -0.304 41.764 42.059 0.016 0.000 0.899 27 L HN 0.188 nan 8.230 nan 0.000 0.433 28 V N -3.114 116.772 119.914 -0.046 0.000 3.650 28 V HA 0.090 4.210 4.120 -0.000 0.000 0.271 28 V C 1.281 177.356 176.094 -0.032 0.000 1.281 28 V CA -0.334 61.944 62.300 -0.038 0.000 1.120 28 V CB -0.580 31.214 31.823 -0.050 0.000 0.856 28 V HN 0.251 nan 8.190 nan 0.000 0.443 29 R N 1.514 121.995 120.500 -0.032 0.000 2.486 29 R HA 0.001 4.341 4.340 -0.000 0.000 0.303 29 R C 1.019 177.307 176.300 -0.020 0.000 0.958 29 R CA 0.640 56.724 56.100 -0.027 0.000 1.077 29 R CB 0.267 30.553 30.300 -0.024 0.000 0.921 29 R HN 0.595 nan 8.270 nan 0.000 0.406 30 E N 2.517 122.704 120.200 -0.020 0.000 2.230 30 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 30 E C -0.127 176.464 176.600 -0.015 0.000 0.987 30 E CA 0.575 56.965 56.400 -0.017 0.000 0.841 30 E CB 0.246 29.935 29.700 -0.018 0.000 0.783 30 E HN 0.570 nan 8.360 nan 0.000 0.481 31 N N 0.031 118.721 118.700 -0.017 0.000 2.277 31 N HA 0.314 5.054 4.740 -0.000 0.000 0.286 31 N C -1.765 173.736 175.510 -0.015 0.000 1.140 31 N CA -0.355 52.685 53.050 -0.016 0.000 0.799 31 N CB 3.093 41.570 38.487 -0.016 0.000 1.596 31 N HN -0.141 nan 8.380 nan 0.000 0.473 32 V N 1.636 121.542 119.914 -0.013 0.000 2.760 32 V HA 0.480 4.600 4.120 -0.000 0.000 0.309 32 V C -1.250 174.838 176.094 -0.010 0.000 1.077 32 V CA -0.772 61.521 62.300 -0.011 0.000 0.910 32 V CB 2.126 33.944 31.823 -0.008 0.000 1.008 32 V HN 0.552 nan 8.190 nan 0.000 0.424 33 L N 6.532 127.751 121.223 -0.008 0.000 2.326 33 L HA 0.860 5.200 4.340 -0.000 0.000 0.278 33 L C 0.285 177.152 176.870 -0.005 0.000 1.092 33 L CA 1.094 55.931 54.840 -0.004 0.000 0.810 33 L CB 1.582 43.642 42.059 0.002 0.000 1.153 33 L HN 1.013 nan 8.230 nan 0.000 0.439 34 T N 0.924 115.473 114.554 -0.008 0.000 2.887 34 T HA 0.270 4.620 4.350 -0.000 0.000 0.292 34 T C 0.686 175.382 174.700 -0.007 0.000 1.087 34 T CA -0.093 62.004 62.100 -0.006 0.000 1.009 34 T CB 1.146 70.010 68.868 -0.006 0.000 1.203 34 T HN 0.395 nan 8.240 nan 0.000 0.518 35 V N 0.782 120.695 119.914 -0.003 0.000 2.720 35 V HA -0.066 4.054 4.120 -0.000 0.000 0.256 35 V C 1.636 177.723 176.094 -0.012 0.000 1.082 35 V CA 2.126 64.423 62.300 -0.005 0.000 1.101 35 V CB -1.033 30.792 31.823 0.004 0.000 0.693 35 V HN 0.888 nan 8.190 nan 0.000 0.479 36 D N 0.334 120.728 120.400 -0.011 0.000 2.351 36 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 36 D C 1.382 177.668 176.300 -0.023 0.000 0.968 36 D CA 1.110 55.103 54.000 -0.012 0.000 0.899 36 D CB -0.173 40.621 40.800 -0.010 0.000 0.907 36 D HN 0.561 nan 8.370 nan 0.000 0.514 37 D N -0.259 120.120 120.400 -0.035 0.000 2.349 37 D HA 0.080 4.720 4.640 -0.000 0.000 0.214 37 D C 0.477 176.741 176.300 -0.061 0.000 1.063 37 D CA 0.046 54.010 54.000 -0.060 0.000 0.847 37 D CB 0.814 41.580 40.800 -0.057 0.000 0.933 37 D HN 0.220 nan 8.370 nan 0.000 0.513 38 L N 1.012 122.204 121.223 -0.051 0.000 2.317 38 L HA 0.509 4.849 4.340 -0.000 0.000 0.281 38 L C -0.122 176.685 176.870 -0.105 0.000 1.024 38 L CA -0.637 54.157 54.840 -0.077 0.000 0.810 38 L CB 2.151 44.172 42.059 -0.064 0.000 1.240 38 L HN -0.324 nan 8.230 nan 0.000 0.427 39 I N 3.793 124.265 120.570 -0.163 0.000 2.466 39 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 39 I C -0.892 175.033 176.117 -0.321 0.000 1.026 39 I CA -0.668 60.501 61.300 -0.217 0.000 1.078 39 I CB 2.443 40.314 38.000 -0.215 0.000 1.249 39 I HN 0.349 nan 8.210 nan 0.000 0.429 40 L N 9.844 130.850 121.223 -0.362 0.000 2.265 40 L HA 0.608 4.948 4.340 -0.000 0.000 0.289 40 L C -2.562 174.028 176.870 -0.467 0.000 1.033 40 L CA -1.817 52.737 54.840 -0.476 0.000 0.814 40 L CB 0.720 42.384 42.059 -0.659 0.000 1.203 40 L HN 0.229 nan 8.230 nan 0.000 0.423 41 P HA 0.333 nan 4.420 nan 0.000 0.279 41 P C -1.439 175.673 177.300 -0.313 0.000 1.239 41 P CA -0.296 62.615 63.100 -0.314 0.000 0.789 41 P CB 1.319 32.785 31.700 -0.390 0.000 0.933 42 V N -0.108 119.665 119.914 -0.234 0.000 2.760 42 V HA 0.618 4.738 4.120 -0.000 0.000 0.309 42 V C -1.216 174.755 176.094 -0.204 0.000 1.077 42 V CA -0.944 61.232 62.300 -0.206 0.000 0.910 42 V CB 1.572 33.347 31.823 -0.081 0.000 1.008 42 V HN 0.151 nan 8.190 nan 0.000 0.424 43 F N 3.129 123.179 119.950 0.168 0.000 2.405 43 F HA 0.734 5.261 4.527 0.000 0.000 0.355 43 F C 0.281 176.134 175.800 0.088 0.000 1.121 43 F CA -0.708 57.362 58.000 0.116 0.000 1.112 43 F CB 1.859 40.871 39.000 0.020 0.000 1.126 43 F HN 0.408 nan 8.300 nan 0.000 0.481 44 V N 5.368 125.419 119.914 0.229 0.000 2.417 44 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 44 V C 0.056 176.217 176.094 0.112 0.000 1.024 44 V CA -0.853 61.535 62.300 0.147 0.000 0.861 44 V CB 1.524 33.410 31.823 0.104 0.000 0.985 44 V HN 0.580 nan 8.190 nan 0.000 0.436 45 L N 2.658 123.935 121.223 0.089 0.000 2.375 45 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 45 L C 0.336 177.235 176.870 0.049 0.000 1.058 45 L CA -0.491 54.384 54.840 0.058 0.000 0.803 45 L CB 1.267 43.354 42.059 0.046 0.000 1.212 45 L HN 0.577 nan 8.230 nan 0.000 0.451 46 D N -0.078 120.344 120.400 0.037 0.000 2.398 46 D HA 0.492 5.132 4.640 -0.000 0.000 0.247 46 D C 0.347 176.662 176.300 0.026 0.000 1.227 46 D CA 1.083 55.102 54.000 0.032 0.000 0.980 46 D CB 1.374 42.190 40.800 0.026 0.000 1.106 46 D HN 0.701 nan 8.370 nan 0.000 0.493 47 G N -0.897 107.916 108.800 0.022 0.000 2.681 47 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.220 47 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.220 47 G C -1.109 173.802 174.900 0.018 0.000 1.353 47 G CA -0.168 44.942 45.100 0.017 0.000 0.872 47 G HN 0.671 nan 8.290 nan 0.000 0.557 48 V N 0.860 120.782 119.914 0.014 0.000 2.709 48 V HA 0.703 4.823 4.120 -0.000 0.000 0.308 48 V C 0.701 176.802 176.094 0.012 0.000 1.062 48 V CA 0.141 62.449 62.300 0.013 0.000 0.901 48 V CB 1.686 33.515 31.823 0.009 0.000 1.003 48 V HN 1.424 nan 8.190 nan 0.000 0.425 49 N N 2.748 121.456 118.700 0.013 0.000 2.740 49 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 49 N C -0.290 175.229 175.510 0.014 0.000 1.062 49 N CA 0.636 53.693 53.050 0.012 0.000 0.704 49 N CB -0.108 38.384 38.487 0.007 0.000 0.968 49 N HN 0.749 nan 8.380 nan 0.000 0.547 50 Q N 0.680 120.492 119.800 0.020 0.000 2.316 50 Q HA 0.491 4.831 4.340 -0.000 0.000 0.264 50 Q C 0.022 176.040 176.000 0.029 0.000 0.987 50 Q CA -0.093 55.723 55.803 0.021 0.000 0.852 50 Q CB 1.746 30.497 28.738 0.021 0.000 1.287 50 Q HN 0.223 nan 8.270 nan 0.000 0.448 51 R N 1.498 122.013 120.500 0.026 0.000 2.522 51 R HA 0.452 4.792 4.340 -0.000 0.000 0.283 51 R C -0.852 175.462 176.300 0.024 0.000 1.074 51 R CA -0.440 55.681 56.100 0.035 0.000 0.925 51 R CB 2.068 32.389 30.300 0.035 0.000 1.205 51 R HN 0.516 nan 8.270 nan 0.000 0.436 52 E N 1.482 121.695 120.200 0.023 0.000 2.241 52 E HA 0.172 4.522 4.350 -0.000 0.000 0.263 52 E C -0.768 175.831 176.600 -0.003 0.000 0.882 52 E CA -0.654 55.747 56.400 0.002 0.000 0.769 52 E CB 2.313 32.003 29.700 -0.017 0.000 1.185 52 E HN 0.590 nan 8.360 nan 0.000 0.415 53 S N 2.975 118.672 115.700 -0.005 0.000 2.576 53 S HA 0.338 4.808 4.470 -0.000 0.000 0.276 53 S C 0.127 174.702 174.600 -0.042 0.000 1.339 53 S CA -0.430 57.766 58.200 -0.007 0.000 1.039 53 S CB 0.355 63.556 63.200 0.001 0.000 0.902 53 S HN 0.443 nan 8.310 nan 0.000 0.516 54 I N 3.714 124.253 120.570 -0.053 0.000 2.359 54 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 54 I C -1.864 174.217 176.117 -0.060 0.000 1.018 54 I CA -2.416 58.824 61.300 -0.100 0.000 1.173 54 I CB 1.899 39.792 38.000 -0.178 0.000 1.326 54 I HN 0.481 nan 8.210 nan 0.000 0.462 55 P HA -0.175 nan 4.420 nan 0.000 0.216 55 P C 1.332 178.618 177.300 -0.025 0.000 1.150 55 P CA 1.226 64.307 63.100 -0.032 0.000 0.837 55 P CB 0.159 31.838 31.700 -0.035 0.000 0.786 56 S N -2.712 112.966 115.700 -0.037 0.000 2.603 56 S HA 0.146 4.616 4.470 -0.000 0.000 0.220 56 S C 0.913 175.519 174.600 0.010 0.000 0.967 56 S CA 0.208 58.397 58.200 -0.018 0.000 0.920 56 S CB -0.717 62.467 63.200 -0.027 0.000 0.773 56 S HN 0.043 nan 8.310 nan 0.000 0.529 57 M N 2.057 121.663 119.600 0.010 0.000 2.389 57 M HA 0.365 4.845 4.480 -0.000 0.000 0.206 57 M C -3.101 173.293 176.300 0.157 0.000 0.976 57 M CA -1.772 53.586 55.300 0.097 0.000 0.648 57 M CB 1.649 34.208 32.600 -0.068 0.000 1.474 57 M HN -0.145 nan 8.290 nan 0.000 0.398 58 P HA 0.089 nan 4.420 nan 0.000 0.261 58 P C 1.008 178.427 177.300 0.198 0.000 1.183 58 P CA 1.348 64.514 63.100 0.110 0.000 0.761 58 P CB 0.590 32.315 31.700 0.042 0.000 0.785 59 G N 1.386 110.275 108.800 0.149 0.000 2.213 59 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 59 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 59 G C -0.052 174.940 174.900 0.154 0.000 0.991 59 G CA -0.142 45.063 45.100 0.175 0.000 0.629 59 G HN 0.528 nan 8.290 nan 0.000 0.517 60 V N 1.087 121.066 119.914 0.109 0.000 2.472 60 V HA 0.669 4.789 4.120 -0.000 0.000 0.290 60 V C 0.099 176.239 176.094 0.077 0.000 1.037 60 V CA -0.541 61.796 62.300 0.061 0.000 0.908 60 V CB 1.676 33.466 31.823 -0.056 0.000 0.985 60 V HN 0.370 nan 8.190 nan 0.000 0.454 61 E N 3.145 123.420 120.200 0.126 0.000 2.266 61 E HA 0.527 4.877 4.350 -0.000 0.000 0.268 61 E C -0.916 175.783 176.600 0.165 0.000 0.879 61 E CA -0.988 55.477 56.400 0.110 0.000 0.762 61 E CB 2.506 32.270 29.700 0.107 0.000 1.199 61 E HN 0.551 nan 8.360 nan 0.000 0.422 62 R N 1.838 122.403 120.500 0.109 0.000 2.490 62 R HA 0.435 4.775 4.340 -0.000 0.000 0.280 62 R C -0.385 175.989 176.300 0.123 0.000 1.077 62 R CA -0.057 56.128 56.100 0.141 0.000 1.065 62 R CB 0.441 30.770 30.300 0.048 0.000 1.003 62 R HN 0.316 nan 8.270 nan 0.000 0.470 63 L N 1.234 122.543 121.223 0.144 0.000 2.408 63 L HA 0.336 4.676 4.340 -0.000 0.000 0.268 63 L C 0.160 177.087 176.870 0.095 0.000 0.986 63 L CA -0.936 53.973 54.840 0.115 0.000 0.820 63 L CB 2.279 44.425 42.059 0.144 0.000 1.303 63 L HN 0.752 nan 8.230 nan 0.000 0.411 64 S N 1.144 116.884 115.700 0.066 0.000 2.608 64 S HA 0.346 4.816 4.470 -0.000 0.000 0.261 64 S C 1.206 175.842 174.600 0.059 0.000 1.314 64 S CA -0.642 57.592 58.200 0.056 0.000 0.992 64 S CB 1.084 64.306 63.200 0.038 0.000 0.935 64 S HN 0.548 nan 8.310 nan 0.000 0.564 65 I N 1.503 122.105 120.570 0.053 0.000 2.208 65 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 65 I C 2.453 178.598 176.117 0.046 0.000 1.097 65 I CA 1.820 63.153 61.300 0.055 0.000 1.363 65 I CB -0.608 37.419 38.000 0.045 0.000 1.051 65 I HN 0.836 nan 8.210 nan 0.000 0.413 66 D N 0.502 120.920 120.400 0.030 0.000 2.149 66 D HA -0.246 4.394 4.640 -0.000 0.000 0.198 66 D C 1.837 178.146 176.300 0.014 0.000 0.990 66 D CA 1.252 55.263 54.000 0.018 0.000 0.839 66 D CB -0.478 40.328 40.800 0.010 0.000 0.948 66 D HN 0.369 nan 8.370 nan 0.000 0.460 67 Q N 0.009 119.820 119.800 0.019 0.000 2.137 67 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 67 Q C 2.461 178.455 176.000 -0.010 0.000 0.960 67 Q CA 0.218 56.024 55.803 0.006 0.000 0.847 67 Q CB -0.542 28.209 28.738 0.022 0.000 0.915 67 Q HN 0.322 nan 8.270 nan 0.000 0.448 68 L N 0.683 121.927 121.223 0.035 0.000 2.042 68 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 68 L C 2.078 178.945 176.870 -0.004 0.000 1.076 68 L CA 1.530 56.404 54.840 0.057 0.000 0.749 68 L CB -0.675 41.464 42.059 0.134 0.000 0.893 68 L HN 0.140 nan 8.230 nan 0.000 0.432 69 L N -1.164 120.091 121.223 0.054 0.000 2.083 69 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 69 L C 2.472 179.387 176.870 0.075 0.000 1.083 69 L CA 1.382 56.300 54.840 0.131 0.000 0.752 69 L CB -0.429 41.680 42.059 0.083 0.000 0.899 69 L HN 0.300 nan 8.230 nan 0.000 0.433 70 I N -0.728 119.823 120.570 -0.032 0.000 2.202 70 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 70 I C 2.532 178.512 176.117 -0.228 0.000 1.091 70 I CA 0.979 62.233 61.300 -0.077 0.000 1.368 70 I CB -0.261 37.699 38.000 -0.066 0.000 1.058 70 I HN 0.222 nan 8.210 nan 0.000 0.410 71 E N 0.997 120.957 120.200 -0.400 0.000 2.150 71 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 71 E C 2.290 178.062 176.600 -1.380 0.000 0.985 71 E CA 1.291 57.201 56.400 -0.817 0.000 0.814 71 E CB -0.293 28.878 29.700 -0.881 0.000 0.752 71 E HN 0.483 nan 8.360 nan 0.000 0.466 72 A N 1.391 123.576 122.820 -1.057 0.000 2.019 72 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 72 A C 2.027 179.204 177.584 -0.679 0.000 1.164 72 A CA 1.216 52.782 52.037 -0.785 0.000 0.644 72 A CB -0.388 18.382 19.000 -0.384 0.000 0.805 72 A HN 0.198 nan 8.150 nan 0.000 0.449 73 E N -0.565 119.415 120.200 -0.367 0.000 2.070 73 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 73 E C 2.010 178.500 176.600 -0.183 0.000 1.004 73 E CA 1.599 57.919 56.400 -0.133 0.000 0.805 73 E CB -0.110 29.598 29.700 0.013 0.000 0.744 73 E HN 0.789 nan 8.360 nan 0.000 0.451 74 E N -0.476 119.564 120.200 -0.268 0.000 2.072 74 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 74 E C 1.866 178.448 176.600 -0.029 0.000 0.982 74 E CA 0.709 57.017 56.400 -0.152 0.000 0.803 74 E CB 0.032 29.630 29.700 -0.170 0.000 0.755 74 E HN 0.325 nan 8.360 nan 0.000 0.453 75 W N 0.181 121.416 121.300 -0.109 0.000 2.338 75 W HA -0.154 4.506 4.660 -0.000 0.000 0.304 75 W C 2.114 178.547 176.519 -0.142 0.000 1.212 75 W CA 0.434 57.708 57.345 -0.119 0.000 1.264 75 W CB -1.238 28.133 29.460 -0.148 0.000 1.142 75 W HN 0.019 nan 8.180 nan 0.000 0.512 76 V N 0.921 120.825 119.914 -0.017 0.000 2.358 76 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 76 V C 2.571 178.660 176.094 -0.009 0.000 1.047 76 V CA 2.216 64.469 62.300 -0.078 0.000 1.035 76 V CB -1.541 30.134 31.823 -0.247 0.000 0.658 76 V HN 0.135 nan 8.190 nan 0.000 0.452 77 A N -0.408 122.409 122.820 -0.005 0.000 1.972 77 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 77 A C 2.137 179.740 177.584 0.031 0.000 1.169 77 A CA 1.607 53.655 52.037 0.019 0.000 0.635 77 A CB -0.504 18.505 19.000 0.014 0.000 0.810 77 A HN 0.534 nan 8.150 nan 0.000 0.446 78 L N -1.699 119.553 121.223 0.049 0.000 2.478 78 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 78 L C 1.779 178.673 176.870 0.040 0.000 1.140 78 L CA 0.675 55.548 54.840 0.055 0.000 0.842 78 L CB -0.112 42.000 42.059 0.089 0.000 0.953 78 L HN 0.597 nan 8.230 nan 0.000 0.452 79 G N 0.253 109.072 108.800 0.032 0.000 2.159 79 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.227 79 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.227 79 G C 0.296 175.202 174.900 0.009 0.000 0.986 79 G CA -0.418 44.694 45.100 0.020 0.000 0.651 79 G HN 0.226 nan 8.290 nan 0.000 0.523 80 I N 2.344 122.920 120.570 0.011 0.000 2.664 80 I HA 0.069 4.238 4.170 -0.000 0.000 0.284 80 I C 0.068 176.168 176.117 -0.028 0.000 1.154 80 I CA -1.048 60.239 61.300 -0.021 0.000 1.402 80 I CB 0.924 38.897 38.000 -0.045 0.000 1.395 80 I HN 0.007 nan 8.210 nan 0.000 0.545 81 P HA -0.006 nan 4.420 nan 0.000 0.222 81 P C 0.092 177.370 177.300 -0.038 0.000 1.153 81 P CA 0.841 63.928 63.100 -0.022 0.000 0.798 81 P CB 0.452 32.146 31.700 -0.010 0.000 0.796 82 A N -0.941 121.837 122.820 -0.070 0.000 2.612 82 A HA 0.664 4.984 4.320 -0.000 0.000 0.293 82 A C -1.394 176.101 177.584 -0.149 0.000 1.075 82 A CA -0.675 51.307 52.037 -0.092 0.000 0.680 82 A CB 0.659 19.603 19.000 -0.094 0.000 1.279 82 A HN -0.030 nan 8.150 nan 0.000 0.411 83 L N 0.561 121.695 121.223 -0.149 0.000 2.330 83 L HA 0.824 5.164 4.340 -0.000 0.000 0.271 83 L C 0.325 177.071 176.870 -0.207 0.000 1.013 83 L CA -0.889 53.828 54.840 -0.205 0.000 0.816 83 L CB 2.068 44.033 42.059 -0.157 0.000 1.287 83 L HN 0.857 nan 8.230 nan 0.000 0.435 84 A N 3.417 126.092 122.820 -0.241 0.000 2.273 84 A HA 0.694 5.014 4.320 -0.000 0.000 0.315 84 A C -0.618 176.753 177.584 -0.355 0.000 1.256 84 A CA -0.468 51.406 52.037 -0.273 0.000 0.851 84 A CB 0.467 19.361 19.000 -0.177 0.000 1.172 84 A HN 0.633 nan 8.150 nan 0.000 0.508 85 L N 2.146 123.097 121.223 -0.454 0.000 2.305 85 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 85 L C -1.137 175.324 176.870 -0.682 0.000 1.085 85 L CA -0.108 54.500 54.840 -0.387 0.000 0.813 85 L CB 0.713 42.626 42.059 -0.243 0.000 1.157 85 L HN 0.640 nan 8.230 nan 0.000 0.436 86 F N 3.879 123.810 119.950 -0.031 0.000 2.500 86 F HA 0.375 4.902 4.527 0.000 0.000 0.349 86 F C -2.073 173.774 175.800 0.079 0.000 1.127 86 F CA -2.264 55.770 58.000 0.057 0.000 0.998 86 F CB 1.439 40.501 39.000 0.103 0.000 1.237 86 F HN 0.260 nan 8.300 nan 0.000 0.439 87 P HA 0.124 nan 4.420 nan 0.000 0.275 87 P C -0.510 176.830 177.300 0.066 0.000 1.227 87 P CA -0.154 63.017 63.100 0.119 0.000 0.781 87 P CB 1.986 33.763 31.700 0.129 0.000 0.906 88 V N 3.694 123.638 119.914 0.049 0.000 2.270 88 V HA 0.105 4.225 4.120 -0.000 0.000 0.263 88 V C 0.746 176.817 176.094 -0.038 0.000 1.066 88 V CA -0.106 62.181 62.300 -0.022 0.000 0.857 88 V CB -0.119 31.696 31.823 -0.013 0.000 1.099 88 V HN 0.533 nan 8.190 nan 0.000 0.476 89 T N 7.480 121.978 114.554 -0.093 0.000 2.853 89 T HA 0.202 4.552 4.350 -0.000 0.000 0.298 89 T C -2.132 172.543 174.700 -0.041 0.000 0.978 89 T CA -0.517 61.547 62.100 -0.060 0.000 1.152 89 T CB 0.748 69.520 68.868 -0.161 0.000 0.914 89 T HN 0.391 nan 8.240 nan 0.000 0.539 90 P HA 0.069 nan 4.420 nan 0.000 0.266 90 P C 1.056 178.346 177.300 -0.017 0.000 1.195 90 P CA -0.237 62.856 63.100 -0.011 0.000 0.768 90 P CB 0.449 32.152 31.700 0.004 0.000 0.838 91 V N 3.019 122.918 119.914 -0.025 0.000 2.324 91 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 91 V C 2.179 178.263 176.094 -0.016 0.000 1.060 91 V CA 2.282 64.565 62.300 -0.027 0.000 1.042 91 V CB -1.111 30.696 31.823 -0.027 0.000 0.650 91 V HN 0.717 nan 8.190 nan 0.000 0.450 92 E N 0.748 120.943 120.200 -0.009 0.000 2.472 92 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 92 E C 1.594 178.194 176.600 0.000 0.000 1.046 92 E CA 0.985 57.382 56.400 -0.005 0.000 0.871 92 E CB -0.246 29.451 29.700 -0.004 0.000 0.806 92 E HN 0.585 nan 8.360 nan 0.000 0.533 93 K N 0.768 121.174 120.400 0.009 0.000 2.374 93 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 93 K C 0.298 176.921 176.600 0.038 0.000 1.023 93 K CA -0.049 56.253 56.287 0.024 0.000 1.103 93 K CB 0.498 33.027 32.500 0.048 0.000 0.848 93 K HN -0.001 nan 8.250 nan 0.000 0.528 94 K N 1.592 122.002 120.400 0.017 0.000 2.218 94 K HA 0.162 4.482 4.320 -0.000 0.000 0.276 94 K C 0.112 176.705 176.600 -0.012 0.000 1.022 94 K CA -0.165 56.126 56.287 0.005 0.000 0.946 94 K CB 1.347 33.825 32.500 -0.036 0.000 1.000 94 K HN 0.021 nan 8.250 nan 0.000 0.468 95 S N 1.031 116.718 115.700 -0.021 0.000 2.643 95 S HA 0.275 4.745 4.470 -0.000 0.000 0.270 95 S C 0.576 175.158 174.600 -0.031 0.000 1.166 95 S CA -0.995 57.192 58.200 -0.021 0.000 0.815 95 S CB 0.504 63.695 63.200 -0.015 0.000 1.139 95 S HN 0.500 nan 8.310 nan 0.000 0.472 96 L N 0.880 122.107 121.223 0.007 0.000 2.093 96 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 96 L C 1.871 178.776 176.870 0.058 0.000 1.085 96 L CA 2.069 56.941 54.840 0.053 0.000 0.755 96 L CB -0.577 41.527 42.059 0.075 0.000 0.904 96 L HN 0.926 nan 8.230 nan 0.000 0.435 97 D N -0.365 120.055 120.400 0.034 0.000 2.340 97 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 97 D C 1.127 177.441 176.300 0.022 0.000 1.039 97 D CA 0.654 54.679 54.000 0.041 0.000 0.866 97 D CB 0.063 40.889 40.800 0.045 0.000 0.913 97 D HN 0.119 nan 8.370 nan 0.000 0.523 98 A N -0.378 122.440 122.820 -0.004 0.000 2.799 98 A HA -0.184 4.136 4.320 -0.000 0.000 0.287 98 A C 1.898 179.352 177.584 -0.218 0.000 1.484 98 A CA 1.209 53.233 52.037 -0.022 0.000 0.813 98 A CB -2.194 16.835 19.000 0.048 0.000 1.009 98 A HN 0.820 nan 8.150 nan 0.000 0.545 99 A N -0.741 121.914 122.820 -0.275 0.000 1.978 99 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 99 A C 1.710 178.731 177.584 -0.939 0.000 1.170 99 A CA 2.162 53.794 52.037 -0.674 0.000 0.636 99 A CB -0.303 18.486 19.000 -0.350 0.000 0.810 99 A HN 1.020 nan 8.150 nan 0.000 0.448 100 E N 0.404 120.278 120.200 -0.542 0.000 2.267 100 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 100 E C 1.875 177.944 176.600 -0.885 0.000 0.998 100 E CA 1.222 57.324 56.400 -0.497 0.000 0.830 100 E CB -0.473 29.148 29.700 -0.132 0.000 0.751 100 E HN 0.517 nan 8.360 nan 0.000 0.491 101 A N 0.068 122.128 122.820 -1.267 0.000 1.986 101 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 101 A C 1.636 178.866 177.584 -0.590 0.000 1.171 101 A CA 1.798 53.040 52.037 -1.325 0.000 0.640 101 A CB -0.837 17.703 19.000 -0.767 0.000 0.811 101 A HN 0.594 nan 8.150 nan 0.000 0.451 102 Y N -2.353 117.731 120.300 -0.359 0.000 2.584 102 Y HA 0.434 4.984 4.550 -0.000 0.000 0.254 102 Y C 0.192 176.001 175.900 -0.152 0.000 1.177 102 Y CA -1.431 56.529 58.100 -0.234 0.000 1.216 102 Y CB -0.940 37.403 38.460 -0.194 0.000 1.172 102 Y HN 0.141 nan 8.280 nan 0.000 0.529 103 N N 3.834 122.397 118.700 -0.229 0.000 2.438 103 N HA 0.063 4.803 4.740 -0.000 0.000 0.267 103 N C -1.875 173.621 175.510 -0.024 0.000 1.222 103 N CA -1.987 50.995 53.050 -0.112 0.000 0.930 103 N CB 1.298 39.692 38.487 -0.155 0.000 1.083 103 N HN 0.070 nan 8.380 nan 0.000 0.476 104 P HA -0.070 nan 4.420 nan 0.000 0.223 104 P C 0.085 177.397 177.300 0.020 0.000 1.144 104 P CA 1.153 64.269 63.100 0.027 0.000 0.783 104 P CB 0.372 32.089 31.700 0.029 0.000 0.771 105 E N -0.795 119.409 120.200 0.008 0.000 2.501 105 E HA 0.199 4.549 4.350 -0.000 0.000 0.200 105 E C 1.129 177.737 176.600 0.013 0.000 1.016 105 E CA -0.084 56.322 56.400 0.010 0.000 0.921 105 E CB -0.010 29.694 29.700 0.006 0.000 1.034 105 E HN 0.120 nan 8.360 nan 0.000 0.468 106 G N 0.923 109.729 108.800 0.010 0.000 2.636 106 G HA2 0.129 4.089 3.960 -0.000 0.000 0.246 106 G HA3 0.129 4.089 3.960 -0.000 0.000 0.246 106 G C 1.233 176.170 174.900 0.061 0.000 1.216 106 G CA -0.518 44.603 45.100 0.034 0.000 0.854 106 G HN 0.060 nan 8.290 nan 0.000 0.572 107 I N 1.250 121.874 120.570 0.090 0.000 2.151 107 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 107 I C 3.117 179.272 176.117 0.063 0.000 1.080 107 I CA 1.848 63.195 61.300 0.078 0.000 1.339 107 I CB -0.230 37.825 38.000 0.092 0.000 1.039 107 I HN 0.547 nan 8.210 nan 0.000 0.409 108 A N -0.015 122.853 122.820 0.081 0.000 1.902 108 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 108 A C 2.201 179.767 177.584 -0.029 0.000 1.181 108 A CA 1.731 53.770 52.037 0.003 0.000 0.623 108 A CB -0.571 18.424 19.000 -0.008 0.000 0.818 108 A HN 0.400 nan 8.150 nan 0.000 0.443 109 Q N -0.348 119.471 119.800 0.031 0.000 2.050 109 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 109 Q C 2.276 178.287 176.000 0.020 0.000 0.980 109 Q CA 1.787 57.613 55.803 0.039 0.000 0.840 109 Q CB -0.249 28.530 28.738 0.068 0.000 0.898 109 Q HN 0.658 nan 8.270 nan 0.000 0.424 110 R N -0.108 120.407 120.500 0.025 0.000 2.081 110 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 110 R C 2.244 178.556 176.300 0.020 0.000 1.131 110 R CA 1.175 57.288 56.100 0.022 0.000 0.960 110 R CB -0.476 29.840 30.300 0.025 0.000 0.856 110 R HN 0.257 nan 8.270 nan 0.000 0.436 111 A N 0.542 123.374 122.820 0.020 0.000 1.902 111 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 111 A C 2.181 179.775 177.584 0.016 0.000 1.181 111 A CA 1.868 53.919 52.037 0.025 0.000 0.623 111 A CB -0.793 18.222 19.000 0.025 0.000 0.818 111 A HN 0.259 nan 8.150 nan 0.000 0.443 112 T N -0.247 114.300 114.554 -0.012 0.000 2.684 112 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 112 T C 2.070 176.773 174.700 0.005 0.000 1.036 112 T CA 1.582 63.670 62.100 -0.020 0.000 1.148 112 T CB -0.261 68.573 68.868 -0.057 0.000 0.863 112 T HN 0.494 nan 8.240 nan 0.000 0.436 113 R N 0.826 121.331 120.500 0.007 0.000 2.091 113 R HA -0.011 4.329 4.340 -0.000 0.000 0.238 113 R C 2.804 179.110 176.300 0.010 0.000 1.136 113 R CA 1.323 57.429 56.100 0.010 0.000 0.959 113 R CB -0.490 29.816 30.300 0.010 0.000 0.856 113 R HN 0.379 nan 8.270 nan 0.000 0.437 114 A N 1.130 123.959 122.820 0.015 0.000 1.873 114 A HA -0.112 4.207 4.320 -0.000 0.000 0.215 114 A C 2.183 179.780 177.584 0.022 0.000 1.186 114 A CA 1.097 53.140 52.037 0.011 0.000 0.616 114 A CB -0.463 18.550 19.000 0.021 0.000 0.823 114 A HN 0.165 nan 8.150 nan 0.000 0.442 115 L N -1.048 120.218 121.223 0.072 0.000 2.093 115 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 115 L C 2.780 179.724 176.870 0.124 0.000 1.085 115 L CA 0.800 55.735 54.840 0.159 0.000 0.755 115 L CB -0.401 41.765 42.059 0.178 0.000 0.904 115 L HN 0.232 nan 8.230 nan 0.000 0.435 116 R N 0.046 120.584 120.500 0.063 0.000 2.096 116 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 116 R C 2.021 178.330 176.300 0.016 0.000 1.127 116 R CA 1.227 57.354 56.100 0.045 0.000 0.968 116 R CB -0.485 29.830 30.300 0.025 0.000 0.861 116 R HN 0.506 nan 8.270 nan 0.000 0.440 117 E N 0.359 120.550 120.200 -0.014 0.000 2.072 117 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 117 E C 1.986 178.515 176.600 -0.118 0.000 0.982 117 E CA 0.785 57.155 56.400 -0.050 0.000 0.803 117 E CB 0.107 29.777 29.700 -0.050 0.000 0.755 117 E HN -0.030 nan 8.360 nan 0.000 0.453 118 R N -0.409 119.967 120.500 -0.206 0.000 2.093 118 R HA -0.005 4.335 4.340 -0.000 0.000 0.224 118 R C -0.063 175.821 176.300 -0.693 0.000 1.101 118 R CA 1.093 56.883 56.100 -0.516 0.000 0.979 118 R CB 0.045 29.903 30.300 -0.736 0.000 0.877 118 R HN 0.065 nan 8.270 nan 0.000 0.441 119 F N -0.096 119.858 119.950 0.007 0.000 2.622 119 F HA 0.414 4.941 4.527 -0.000 0.000 0.338 119 F C -1.894 173.913 175.800 0.011 0.000 1.334 119 F CA -2.579 55.428 58.000 0.012 0.000 1.179 119 F CB 1.889 40.903 39.000 0.023 0.000 1.471 119 F HN -0.050 nan 8.300 nan 0.000 0.576 120 P HA -0.162 nan 4.420 nan 0.000 0.220 120 P C 1.233 178.581 177.300 0.080 0.000 1.144 120 P CA 1.398 64.543 63.100 0.075 0.000 0.800 120 P CB 0.389 32.113 31.700 0.040 0.000 0.772 121 E N -1.259 119.000 120.200 0.099 0.000 2.474 121 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 121 E C 0.586 177.224 176.600 0.064 0.000 1.041 121 E CA -0.147 56.295 56.400 0.070 0.000 0.874 121 E CB -0.218 29.521 29.700 0.065 0.000 0.914 121 E HN 0.212 nan 8.360 nan 0.000 0.498 122 L N 1.297 122.575 121.223 0.092 0.000 2.367 122 L HA 0.316 4.656 4.340 -0.000 0.000 0.275 122 L C 0.449 177.337 176.870 0.030 0.000 1.129 122 L CA -0.086 54.785 54.840 0.053 0.000 0.839 122 L CB 1.100 43.197 42.059 0.064 0.000 1.133 122 L HN -0.072 nan 8.230 nan 0.000 0.453 123 G N 6.275 115.073 108.800 -0.003 0.000 2.403 123 G HA2 0.456 4.416 3.960 -0.000 0.000 0.259 123 G HA3 0.456 4.416 3.960 -0.000 0.000 0.259 123 G C -0.533 174.340 174.900 -0.044 0.000 1.244 123 G CA -0.498 44.586 45.100 -0.025 0.000 0.849 123 G HN 0.519 nan 8.290 nan 0.000 0.532 124 I N 3.115 123.654 120.570 -0.051 0.000 2.382 124 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 124 I C -0.148 175.900 176.117 -0.114 0.000 1.002 124 I CA -0.867 60.387 61.300 -0.077 0.000 1.135 124 I CB 1.454 39.422 38.000 -0.053 0.000 1.288 124 I HN 0.310 nan 8.210 nan 0.000 0.448 125 I N 6.107 126.585 120.570 -0.154 0.000 2.328 125 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 125 I C 0.710 176.689 176.117 -0.230 0.000 1.012 125 I CA -0.376 60.821 61.300 -0.173 0.000 1.195 125 I CB 1.621 39.510 38.000 -0.185 0.000 1.350 125 I HN 0.573 nan 8.210 nan 0.000 0.464 126 T N 0.517 114.936 114.554 -0.226 0.000 2.918 126 T HA 0.314 4.664 4.350 -0.000 0.000 0.283 126 T C -0.443 174.133 174.700 -0.206 0.000 1.001 126 T CA -0.808 61.086 62.100 -0.343 0.000 1.041 126 T CB 1.935 70.412 68.868 -0.651 0.000 1.028 126 T HN 0.426 nan 8.240 nan 0.000 0.511 127 D N 0.728 120.997 120.400 -0.218 0.000 2.274 127 D HA 0.379 5.019 4.640 -0.000 0.000 0.239 127 D C -0.876 175.532 176.300 0.180 0.000 1.104 127 D CA -0.511 53.461 54.000 -0.047 0.000 0.840 127 D CB 0.881 41.603 40.800 -0.130 0.000 1.100 127 D HN 0.391 nan 8.370 nan 0.000 0.477 128 V N 3.384 123.386 119.914 0.147 0.000 2.318 128 V HA 0.801 4.921 4.120 -0.000 0.000 0.271 128 V C 0.112 176.248 176.094 0.069 0.000 1.030 128 V CA -0.130 62.247 62.300 0.129 0.000 0.844 128 V CB 0.062 31.925 31.823 0.067 0.000 1.015 128 V HN 0.810 nan 8.190 nan 0.000 0.460 129 A N 4.456 127.348 122.820 0.121 0.000 2.581 129 A HA 0.631 4.951 4.320 -0.000 0.000 0.294 129 A C -0.468 177.241 177.584 0.207 0.000 1.035 129 A CA -0.547 51.547 52.037 0.095 0.000 0.684 129 A CB 0.872 19.903 19.000 0.052 0.000 1.282 129 A HN 0.574 nan 8.150 nan 0.000 0.417 130 L N 1.073 122.390 121.223 0.156 0.000 2.640 130 L HA 0.124 4.464 4.340 -0.000 0.000 0.230 130 L C 1.849 178.822 176.870 0.171 0.000 1.123 130 L CA 0.617 55.606 54.840 0.249 0.000 0.900 130 L CB -0.173 41.968 42.059 0.135 0.000 1.146 130 L HN 0.973 nan 8.230 nan 0.000 0.484 131 D N 1.250 121.699 120.400 0.081 0.000 2.158 131 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 131 D C -0.894 175.344 176.300 -0.104 0.000 0.995 131 D CA 1.118 55.131 54.000 0.021 0.000 0.846 131 D CB -1.438 39.397 40.800 0.057 0.000 0.941 131 D HN 0.262 nan 8.370 nan 0.000 0.456 132 P HA 0.040 nan 4.420 nan 0.000 0.237 132 P C 0.573 177.393 177.300 -0.801 0.000 1.178 132 P CA 0.651 63.385 63.100 -0.610 0.000 0.766 132 P CB -0.238 30.916 31.700 -0.911 0.000 0.876 133 F N -1.693 118.233 119.950 -0.039 0.000 2.728 133 F HA 0.168 4.695 4.527 -0.000 0.000 0.314 133 F C 1.149 176.874 175.800 -0.124 0.000 1.094 133 F CA -0.164 57.792 58.000 -0.073 0.000 1.217 133 F CB -0.759 38.198 39.000 -0.071 0.000 1.056 133 F HN -0.248 nan 8.300 nan 0.000 0.577 134 T N -2.461 112.048 114.554 -0.074 0.000 2.907 134 T HA 0.264 4.614 4.350 -0.000 0.000 0.284 134 T C 1.327 175.831 174.700 -0.326 0.000 1.004 134 T CA 0.000 61.919 62.100 -0.302 0.000 1.063 134 T CB 1.660 70.143 68.868 -0.641 0.000 0.992 134 T HN 0.191 nan 8.240 nan 0.000 0.483 135 T N -1.013 113.350 114.554 -0.319 0.000 2.915 135 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 135 T C 1.530 176.156 174.700 -0.123 0.000 1.071 135 T CA 1.268 63.272 62.100 -0.159 0.000 1.132 135 T CB -0.754 68.077 68.868 -0.062 0.000 0.878 135 T HN 0.940 nan 8.240 nan 0.000 0.479 136 H N 0.033 119.114 119.070 0.017 0.000 2.553 136 H HA 0.413 4.969 4.556 -0.000 0.000 0.265 136 H C 1.944 177.287 175.328 0.025 0.000 0.964 136 H CA 0.231 56.292 56.048 0.021 0.000 1.156 136 H CB -0.315 29.462 29.762 0.025 0.000 1.411 136 H HN 0.513 nan 8.280 nan 0.000 0.558 137 G N 1.245 110.036 108.800 -0.014 0.000 2.162 137 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 137 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 137 G C 0.175 175.175 174.900 0.168 0.000 0.976 137 G CA 0.215 45.349 45.100 0.056 0.000 0.655 137 G HN 0.420 nan 8.290 nan 0.000 0.533 138 Q N -0.361 119.662 119.800 0.372 0.000 2.312 138 Q HA 0.344 4.684 4.340 -0.000 0.000 0.236 138 Q C 1.014 177.118 176.000 0.173 0.000 0.965 138 Q CA -0.408 55.577 55.803 0.303 0.000 0.894 138 Q CB 0.412 29.294 28.738 0.240 0.000 1.225 138 Q HN 0.270 nan 8.270 nan 0.000 0.478 139 N N -0.405 118.343 118.700 0.080 0.000 2.521 139 N HA 0.066 4.806 4.740 -0.000 0.000 0.188 139 N C 0.348 175.796 175.510 -0.103 0.000 1.146 139 N CA 0.527 53.565 53.050 -0.019 0.000 0.893 139 N CB 0.395 38.872 38.487 -0.017 0.000 0.975 139 N HN 0.580 nan 8.380 nan 0.000 0.451 140 G N -0.968 107.753 108.800 -0.133 0.000 3.086 140 G HA2 0.532 4.492 3.960 -0.000 0.000 0.282 140 G HA3 0.532 4.492 3.960 -0.000 0.000 0.282 140 G C -1.141 173.772 174.900 0.020 0.000 1.343 140 G CA -0.549 44.486 45.100 -0.108 0.000 0.895 140 G HN -0.112 nan 8.290 nan 0.000 0.557 141 I N 1.139 121.702 120.570 -0.011 0.000 2.428 141 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 141 I C 0.225 176.312 176.117 -0.051 0.000 1.019 141 I CA -0.284 61.038 61.300 0.036 0.000 1.351 141 I CB 0.985 39.000 38.000 0.024 0.000 1.412 141 I HN 0.196 nan 8.210 nan 0.000 0.513 142 L N 5.154 126.337 121.223 -0.065 0.000 2.357 142 L HA 0.261 4.601 4.340 -0.000 0.000 0.273 142 L C 0.315 177.166 176.870 -0.031 0.000 1.080 142 L CA -0.848 53.914 54.840 -0.129 0.000 0.803 142 L CB 1.166 43.068 42.059 -0.262 0.000 1.174 142 L HN 0.600 nan 8.230 nan 0.000 0.443 143 D N -0.070 120.336 120.400 0.009 0.000 2.478 143 D HA 0.030 4.670 4.640 -0.000 0.000 0.269 143 D C 0.273 176.593 176.300 0.033 0.000 1.232 143 D CA -0.509 53.517 54.000 0.044 0.000 1.059 143 D CB 0.586 41.441 40.800 0.092 0.000 1.104 143 D HN 0.344 nan 8.370 nan 0.000 0.566 144 D N -1.174 119.246 120.400 0.033 0.000 2.350 144 D HA -0.054 4.586 4.640 -0.000 0.000 0.216 144 D C 0.324 176.640 176.300 0.027 0.000 0.968 144 D CA 0.701 54.716 54.000 0.025 0.000 0.894 144 D CB -0.049 40.764 40.800 0.021 0.000 0.909 144 D HN 0.355 nan 8.370 nan 0.000 0.520 145 D N -0.925 119.499 120.400 0.041 0.000 2.349 145 D HA 0.162 4.802 4.640 -0.000 0.000 0.214 145 D C 1.417 177.751 176.300 0.058 0.000 1.063 145 D CA 0.323 54.349 54.000 0.043 0.000 0.847 145 D CB 0.792 41.615 40.800 0.037 0.000 0.933 145 D HN 0.207 nan 8.370 nan 0.000 0.513 146 G N 1.238 110.065 108.800 0.046 0.000 2.132 146 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.234 146 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.234 146 G C -0.058 174.872 174.900 0.049 0.000 0.989 146 G CA -0.049 45.058 45.100 0.013 0.000 0.676 146 G HN 0.394 nan 8.290 nan 0.000 0.522 147 Y N 0.838 121.115 120.300 -0.038 0.000 2.308 147 Y HA 0.537 5.087 4.550 -0.000 0.000 0.329 147 Y C 0.575 176.450 175.900 -0.042 0.000 1.111 147 Y CA -0.905 57.184 58.100 -0.018 0.000 1.179 147 Y CB 1.522 39.979 38.460 -0.004 0.000 1.201 147 Y HN 0.155 nan 8.280 nan 0.000 0.483 148 V N 8.513 128.002 119.914 -0.709 0.000 2.381 148 V HA 0.021 4.141 4.120 -0.000 0.000 0.257 148 V C 0.211 175.889 176.094 -0.694 0.000 1.057 148 V CA -0.264 61.672 62.300 -0.607 0.000 1.013 148 V CB -0.647 30.822 31.823 -0.590 0.000 1.069 148 V HN 0.622 nan 8.190 nan 0.000 0.484 149 L N 4.480 125.532 121.223 -0.284 0.000 2.499 149 L HA 0.056 4.396 4.340 -0.000 0.000 0.273 149 L C 1.570 178.372 176.870 -0.114 0.000 1.195 149 L CA 0.242 55.032 54.840 -0.084 0.000 0.882 149 L CB -0.036 42.020 42.059 -0.004 0.000 1.133 149 L HN 0.599 nan 8.230 nan 0.000 0.483 150 N N 1.470 120.148 118.700 -0.037 0.000 2.083 150 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 150 N C 1.183 176.670 175.510 -0.039 0.000 1.047 150 N CA 1.557 54.577 53.050 -0.050 0.000 0.845 150 N CB 0.217 38.710 38.487 0.011 0.000 1.025 150 N HN 0.635 nan 8.380 nan 0.000 0.428 151 D N -0.525 119.870 120.400 -0.009 0.000 2.149 151 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 151 D C 2.009 178.298 176.300 -0.019 0.000 0.972 151 D CA 0.534 54.527 54.000 -0.012 0.000 0.835 151 D CB -0.407 40.393 40.800 -0.000 0.000 0.966 151 D HN 0.082 nan 8.370 nan 0.000 0.476 152 V N 0.767 120.672 119.914 -0.014 0.000 2.407 152 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 152 V C 2.398 178.479 176.094 -0.023 0.000 1.055 152 V CA 1.571 63.862 62.300 -0.014 0.000 1.049 152 V CB -0.424 31.397 31.823 -0.003 0.000 0.662 152 V HN 0.145 nan 8.190 nan 0.000 0.455 153 S N -0.171 115.504 115.700 -0.041 0.000 2.368 153 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 153 S C 1.892 176.466 174.600 -0.044 0.000 1.029 153 S CA 1.462 59.632 58.200 -0.050 0.000 0.988 153 S CB -0.306 62.834 63.200 -0.101 0.000 0.838 153 S HN 0.506 nan 8.310 nan 0.000 0.462 154 I N 1.932 122.474 120.570 -0.047 0.000 2.208 154 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 154 I C 1.998 178.089 176.117 -0.044 0.000 1.097 154 I CA 1.197 62.471 61.300 -0.043 0.000 1.363 154 I CB -0.505 37.474 38.000 -0.036 0.000 1.051 154 I HN 0.196 nan 8.210 nan 0.000 0.413 155 D N 0.473 120.847 120.400 -0.042 0.000 2.123 155 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 155 D C 2.299 178.556 176.300 -0.071 0.000 0.992 155 D CA 1.265 55.231 54.000 -0.056 0.000 0.833 155 D CB -0.261 40.509 40.800 -0.049 0.000 0.954 155 D HN 0.196 nan 8.370 nan 0.000 0.455 156 V N 0.877 120.768 119.914 -0.037 0.000 2.379 156 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 156 V C 2.647 178.733 176.094 -0.014 0.000 1.044 156 V CA 0.869 63.168 62.300 -0.001 0.000 1.036 156 V CB -0.478 31.386 31.823 0.068 0.000 0.664 156 V HN 0.164 nan 8.190 nan 0.000 0.453 157 L N -0.265 120.941 121.223 -0.029 0.000 2.079 157 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 157 L C 2.482 179.306 176.870 -0.078 0.000 1.081 157 L CA 1.040 55.853 54.840 -0.044 0.000 0.752 157 L CB -0.702 41.335 42.059 -0.037 0.000 0.896 157 L HN 0.193 nan 8.230 nan 0.000 0.433 158 V N -0.185 119.682 119.914 -0.079 0.000 2.307 158 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 158 V C 2.628 178.646 176.094 -0.126 0.000 1.045 158 V CA 1.710 63.956 62.300 -0.090 0.000 1.024 158 V CB -0.538 31.239 31.823 -0.077 0.000 0.651 158 V HN 0.405 nan 8.190 nan 0.000 0.449 159 R N -0.341 120.062 120.500 -0.163 0.000 2.091 159 R HA -0.234 4.106 4.340 -0.000 0.000 0.238 159 R C 2.422 178.624 176.300 -0.165 0.000 1.136 159 R CA 1.906 57.866 56.100 -0.234 0.000 0.959 159 R CB -0.391 29.605 30.300 -0.507 0.000 0.856 159 R HN 0.610 nan 8.270 nan 0.000 0.437 160 Q N 0.506 120.223 119.800 -0.138 0.000 2.020 160 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 160 Q C 2.096 177.767 176.000 -0.549 0.000 0.982 160 Q CA 1.797 57.428 55.803 -0.286 0.000 0.838 160 Q CB -0.130 28.459 28.738 -0.248 0.000 0.899 160 Q HN 0.380 nan 8.270 nan 0.000 0.423 161 A N 0.807 123.415 122.820 -0.354 0.000 1.908 161 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 161 A C 2.083 179.537 177.584 -0.217 0.000 1.181 161 A CA 1.350 53.224 52.037 -0.271 0.000 0.627 161 A CB -0.771 18.154 19.000 -0.125 0.000 0.818 161 A HN 0.473 nan 8.150 nan 0.000 0.445 162 L N 0.399 121.518 121.223 -0.175 0.000 2.083 162 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 162 L C 3.040 179.833 176.870 -0.128 0.000 1.083 162 L CA 1.623 56.384 54.840 -0.132 0.000 0.752 162 L CB -0.483 41.537 42.059 -0.065 0.000 0.899 162 L HN 0.636 nan 8.230 nan 0.000 0.433 163 S N -1.525 114.098 115.700 -0.128 0.000 2.402 163 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 163 S C 1.747 176.363 174.600 0.027 0.000 1.021 163 S CA 1.028 59.198 58.200 -0.049 0.000 0.974 163 S CB -0.718 62.466 63.200 -0.026 0.000 0.800 163 S HN 0.543 nan 8.310 nan 0.000 0.484 164 H N 1.312 120.334 119.070 -0.080 0.000 2.357 164 H HA 0.163 4.719 4.556 -0.000 0.000 0.301 164 H C 2.672 177.918 175.328 -0.136 0.000 1.082 164 H CA 0.767 56.762 56.048 -0.088 0.000 1.342 164 H CB -0.232 29.481 29.762 -0.082 0.000 1.389 164 H HN 0.596 nan 8.280 nan 0.000 0.511 165 A N 1.363 124.111 122.820 -0.120 0.000 1.902 165 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 165 A C 2.073 179.507 177.584 -0.250 0.000 1.181 165 A CA 1.711 53.530 52.037 -0.363 0.000 0.623 165 A CB -0.335 18.082 19.000 -0.972 0.000 0.818 165 A HN 0.452 nan 8.150 nan 0.000 0.443 166 E N -0.327 119.790 120.200 -0.139 0.000 2.153 166 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 166 E C 2.074 178.693 176.600 0.033 0.000 0.988 166 E CA 0.875 57.295 56.400 0.034 0.000 0.811 166 E CB -0.246 29.488 29.700 0.057 0.000 0.746 166 E HN 0.624 nan 8.360 nan 0.000 0.466 167 A N 0.049 122.881 122.820 0.020 0.000 2.168 167 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 167 A C 1.797 179.388 177.584 0.011 0.000 1.152 167 A CA 1.078 53.128 52.037 0.023 0.000 0.716 167 A CB -0.199 18.820 19.000 0.032 0.000 0.794 167 A HN 0.369 nan 8.150 nan 0.000 0.465 168 G N -2.459 106.342 108.800 0.003 0.000 2.184 168 G HA2 0.166 4.125 3.960 -0.000 0.000 0.206 168 G HA3 0.166 4.125 3.960 -0.000 0.000 0.206 168 G C 0.388 175.281 174.900 -0.012 0.000 0.995 168 G CA 0.088 45.191 45.100 0.005 0.000 0.651 168 G HN 1.537 nan 8.290 nan 0.000 0.511 169 A N -0.056 122.745 122.820 -0.030 0.000 2.546 169 A HA 0.542 4.862 4.320 -0.000 0.000 0.243 169 A C 1.264 178.823 177.584 -0.041 0.000 1.063 169 A CA 1.384 53.392 52.037 -0.047 0.000 0.757 169 A CB 0.260 19.219 19.000 -0.068 0.000 0.991 169 A HN 0.519 nan 8.150 nan 0.000 0.503 170 Q N 0.776 120.553 119.800 -0.038 0.000 2.331 170 Q HA 0.180 4.520 4.340 -0.000 0.000 0.203 170 Q C -0.285 175.687 176.000 -0.047 0.000 0.944 170 Q CA 0.837 56.621 55.803 -0.031 0.000 0.892 170 Q CB 0.257 28.981 28.738 -0.024 0.000 0.983 170 Q HN 0.507 nan 8.270 nan 0.000 0.482 171 V N 0.686 120.561 119.914 -0.065 0.000 2.686 171 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 171 V C -0.804 175.251 176.094 -0.065 0.000 1.065 171 V CA -1.199 61.053 62.300 -0.078 0.000 0.894 171 V CB 1.997 33.749 31.823 -0.119 0.000 1.004 171 V HN 0.002 nan 8.190 nan 0.000 0.424 172 V N 1.335 121.227 119.914 -0.036 0.000 2.513 172 V HA 1.008 5.128 4.120 -0.000 0.000 0.299 172 V C 0.136 176.240 176.094 0.016 0.000 1.035 172 V CA -0.610 61.700 62.300 0.016 0.000 0.889 172 V CB 1.606 33.463 31.823 0.056 0.000 0.988 172 V HN 1.230 nan 8.190 nan 0.000 0.440 173 A N 5.341 128.198 122.820 0.062 0.000 2.483 173 A HA 0.823 5.143 4.320 -0.000 0.000 0.308 173 A C -2.850 174.862 177.584 0.212 0.000 1.291 173 A CA -1.737 50.391 52.037 0.151 0.000 0.774 173 A CB 0.898 20.018 19.000 0.200 0.000 1.134 173 A HN 0.744 nan 8.150 nan 0.000 0.471 174 P HA 0.101 nan 4.420 nan 0.000 0.269 174 P C 0.713 178.025 177.300 0.021 0.000 1.252 174 P CA 0.288 63.431 63.100 0.073 0.000 0.780 174 P CB 0.956 32.686 31.700 0.050 0.000 0.829 175 S N 1.142 116.654 115.700 -0.313 0.000 2.575 175 S HA 0.008 4.478 4.470 -0.000 0.000 0.237 175 S C 1.045 175.451 174.600 -0.323 0.000 0.975 175 S CA -0.302 57.415 58.200 -0.804 0.000 0.960 175 S CB -0.447 61.930 63.200 -1.372 0.000 0.822 175 S HN 0.398 nan 8.310 nan 0.000 0.472 176 D N 1.046 121.363 120.400 -0.140 0.000 2.249 176 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 176 D C 0.843 177.136 176.300 -0.011 0.000 0.962 176 D CA 0.274 54.229 54.000 -0.076 0.000 0.860 176 D CB -0.400 40.352 40.800 -0.080 0.000 0.955 176 D HN 0.260 nan 8.370 nan 0.000 0.505 177 M N -0.097 119.514 119.600 0.017 0.000 2.576 177 M HA -0.152 4.328 4.480 -0.000 0.000 0.200 177 M C -0.510 175.809 176.300 0.032 0.000 0.487 177 M CA 0.639 55.980 55.300 0.068 0.000 0.553 177 M CB -1.590 31.104 32.600 0.158 0.000 2.042 177 M HN 0.216 nan 8.290 nan 0.000 0.758 178 M N 0.101 119.678 119.600 -0.038 0.000 2.250 178 M HA 0.245 4.725 4.480 -0.000 0.000 0.344 178 M C 0.653 176.946 176.300 -0.011 0.000 1.150 178 M CA -0.020 55.246 55.300 -0.056 0.000 1.147 178 M CB 0.413 32.962 32.600 -0.086 0.000 1.498 178 M HN 0.043 nan 8.290 nan 0.000 0.461 179 D N 1.333 121.735 120.400 0.002 0.000 2.414 179 D HA 0.312 4.952 4.640 -0.000 0.000 0.242 179 D C 1.275 177.576 176.300 0.003 0.000 1.129 179 D CA 0.965 54.972 54.000 0.012 0.000 0.885 179 D CB 0.688 41.503 40.800 0.024 0.000 1.198 179 D HN 0.906 nan 8.370 nan 0.000 0.437 180 G N 2.413 111.215 108.800 0.004 0.000 2.189 180 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 180 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 180 G C 1.359 176.255 174.900 -0.007 0.000 0.975 180 G CA 0.801 45.901 45.100 -0.001 0.000 0.644 180 G HN 0.576 nan 8.290 nan 0.000 0.537 181 R N 0.633 121.128 120.500 -0.010 0.000 2.148 181 R HA 0.054 4.394 4.340 -0.000 0.000 0.227 181 R C 2.179 178.472 176.300 -0.011 0.000 1.103 181 R CA 1.725 57.816 56.100 -0.015 0.000 0.983 181 R CB -0.561 29.727 30.300 -0.020 0.000 0.874 181 R HN 0.427 nan 8.270 nan 0.000 0.451 182 I N 1.769 122.335 120.570 -0.006 0.000 2.179 182 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 182 I C 2.562 178.673 176.117 -0.010 0.000 1.088 182 I CA 1.601 62.897 61.300 -0.007 0.000 1.357 182 I CB -1.785 36.210 38.000 -0.008 0.000 1.051 182 I HN 0.353 nan 8.210 nan 0.000 0.409 183 G N 0.520 109.315 108.800 -0.009 0.000 2.418 183 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 183 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 183 G C 1.869 176.763 174.900 -0.010 0.000 1.158 183 G CA 0.999 46.094 45.100 -0.008 0.000 0.771 183 G HN 0.491 nan 8.290 nan 0.000 0.545 184 A N 0.740 123.552 122.820 -0.013 0.000 1.902 184 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 184 A C 2.408 179.980 177.584 -0.019 0.000 1.181 184 A CA 1.335 53.361 52.037 -0.017 0.000 0.623 184 A CB -0.360 18.627 19.000 -0.022 0.000 0.818 184 A HN 0.375 nan 8.150 nan 0.000 0.443 185 I N -1.139 119.419 120.570 -0.020 0.000 2.252 185 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 185 I C 2.667 178.777 176.117 -0.012 0.000 1.102 185 I CA 1.612 62.898 61.300 -0.022 0.000 1.385 185 I CB -0.234 37.753 38.000 -0.023 0.000 1.064 185 I HN 0.300 nan 8.210 nan 0.000 0.414 186 R N 1.452 121.947 120.500 -0.008 0.000 2.083 186 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 186 R C 2.064 178.365 176.300 0.003 0.000 1.137 186 R CA 1.917 58.016 56.100 -0.002 0.000 0.951 186 R CB -0.566 29.732 30.300 -0.004 0.000 0.851 186 R HN 0.351 nan 8.270 nan 0.000 0.434 187 E N -0.779 119.420 120.200 -0.002 0.000 2.085 187 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 187 E C 1.760 178.359 176.600 -0.000 0.000 0.994 187 E CA 1.413 57.811 56.400 -0.003 0.000 0.801 187 E CB -0.214 29.482 29.700 -0.007 0.000 0.743 187 E HN 0.486 nan 8.360 nan 0.000 0.453 188 A N 0.601 123.419 122.820 -0.003 0.000 1.902 188 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 188 A C 2.155 179.759 177.584 0.033 0.000 1.181 188 A CA 1.050 53.087 52.037 0.002 0.000 0.623 188 A CB -0.610 18.381 19.000 -0.015 0.000 0.818 188 A HN 0.261 nan 8.150 nan 0.000 0.443 189 L N -0.656 120.594 121.223 0.044 0.000 2.017 189 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 189 L C 2.732 179.654 176.870 0.085 0.000 1.073 189 L CA 1.351 56.252 54.840 0.102 0.000 0.745 189 L CB -0.556 41.544 42.059 0.068 0.000 0.894 189 L HN 0.359 nan 8.230 nan 0.000 0.432 190 E N -0.443 119.780 120.200 0.038 0.000 2.051 190 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 190 E C 2.360 178.958 176.600 -0.004 0.000 0.991 190 E CA 1.531 57.940 56.400 0.015 0.000 0.799 190 E CB -0.285 29.419 29.700 0.007 0.000 0.748 190 E HN 0.291 nan 8.360 nan 0.000 0.449 191 S N 0.143 115.841 115.700 -0.003 0.000 2.382 191 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 191 S C 1.871 176.451 174.600 -0.034 0.000 1.027 191 S CA 1.157 59.347 58.200 -0.017 0.000 0.991 191 S CB -0.021 63.170 63.200 -0.013 0.000 0.823 191 S HN 0.308 nan 8.310 nan 0.000 0.469 192 A N -0.450 122.354 122.820 -0.028 0.000 2.238 192 A HA 0.480 4.800 4.320 -0.000 0.000 0.208 192 A C 1.627 179.067 177.584 -0.239 0.000 1.177 192 A CA 0.950 52.937 52.037 -0.084 0.000 0.804 192 A CB -0.883 18.129 19.000 0.020 0.000 0.823 192 A HN 1.285 nan 8.150 nan 0.000 0.482 193 G N -1.373 107.325 108.800 -0.170 0.000 2.157 193 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.248 193 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.248 193 G C 0.119 174.890 174.900 -0.215 0.000 0.979 193 G CA 0.243 45.229 45.100 -0.190 0.000 0.650 193 G HN 0.635 nan 8.290 nan 0.000 0.529 194 H N 1.569 120.633 119.070 -0.011 0.000 2.768 194 H HA 0.283 4.839 4.556 -0.000 0.000 0.219 194 H C 1.875 177.198 175.328 -0.008 0.000 1.898 194 H CA 0.753 56.796 56.048 -0.008 0.000 1.313 194 H CB -0.153 29.604 29.762 -0.009 0.000 1.701 194 H HN 0.295 nan 8.280 nan 0.000 0.534 195 T N 0.213 114.804 114.554 0.061 0.000 2.759 195 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 195 T C 1.594 176.316 174.700 0.038 0.000 1.042 195 T CA 1.173 63.294 62.100 0.035 0.000 1.140 195 T CB 0.216 69.091 68.868 0.012 0.000 0.864 195 T HN 0.488 nan 8.240 nan 0.000 0.455 196 N N 0.724 119.451 118.700 0.046 0.000 2.203 196 N HA 0.157 4.897 4.740 -0.000 0.000 0.207 196 N C -0.393 175.132 175.510 0.025 0.000 1.130 196 N CA 0.003 53.071 53.050 0.030 0.000 0.861 196 N CB 0.591 39.093 38.487 0.025 0.000 1.005 196 N HN 0.210 nan 8.380 nan 0.000 0.507 197 V N 2.368 122.304 119.914 0.037 0.000 2.479 197 V HA 0.059 4.179 4.120 -0.000 0.000 0.281 197 V C 0.843 176.931 176.094 -0.009 0.000 1.031 197 V CA -0.117 62.187 62.300 0.007 0.000 1.038 197 V CB 0.086 31.903 31.823 -0.010 0.000 0.981 197 V HN 0.052 nan 8.190 nan 0.000 0.478 198 R N 3.336 123.820 120.500 -0.028 0.000 2.582 198 R HA 0.485 4.825 4.340 -0.000 0.000 0.271 198 R C -0.695 175.574 176.300 -0.052 0.000 1.078 198 R CA -0.222 55.852 56.100 -0.044 0.000 1.127 198 R CB 0.988 31.248 30.300 -0.067 0.000 1.038 198 R HN 0.528 nan 8.270 nan 0.000 0.500 199 V N 3.927 123.809 119.914 -0.054 0.000 2.350 199 V HA 0.247 4.367 4.120 -0.000 0.000 0.285 199 V C -0.295 175.750 176.094 -0.082 0.000 1.014 199 V CA -0.507 61.763 62.300 -0.049 0.000 0.831 199 V CB 1.351 33.158 31.823 -0.027 0.000 1.000 199 V HN 0.715 nan 8.190 nan 0.000 0.433 200 M N 5.544 125.079 119.600 -0.109 0.000 2.206 200 M HA 0.620 5.100 4.480 -0.000 0.000 0.353 200 M C 0.310 176.562 176.300 -0.081 0.000 1.242 200 M CA -0.377 54.812 55.300 -0.185 0.000 1.179 200 M CB 0.467 32.876 32.600 -0.317 0.000 1.374 200 M HN 0.709 nan 8.290 nan 0.000 0.427 201 A N 4.469 127.257 122.820 -0.054 0.000 2.409 201 A HA 0.253 4.573 4.320 -0.000 0.000 0.262 201 A C -1.191 176.420 177.584 0.045 0.000 1.113 201 A CA -0.167 51.888 52.037 0.031 0.000 0.790 201 A CB -0.069 18.934 19.000 0.005 0.000 1.046 201 A HN 0.787 nan 8.150 nan 0.000 0.496 202 Y N 3.063 123.357 120.300 -0.010 0.000 2.640 202 Y HA 0.141 4.691 4.550 -0.000 0.000 0.355 202 Y C 1.538 177.434 175.900 -0.007 0.000 1.088 202 Y CA 0.397 58.502 58.100 0.009 0.000 1.443 202 Y CB 0.518 38.986 38.460 0.013 0.000 1.224 202 Y HN 0.747 nan 8.280 nan 0.000 0.516 203 S N 1.998 117.747 115.700 0.082 0.000 2.371 203 S HA 0.126 4.596 4.470 -0.000 0.000 0.219 203 S C 1.068 175.672 174.600 0.007 0.000 1.040 203 S CA 0.629 58.847 58.200 0.030 0.000 0.958 203 S CB 0.122 63.316 63.200 -0.010 0.000 0.860 203 S HN 0.563 nan 8.310 nan 0.000 0.487 204 A N 1.813 124.638 122.820 0.009 0.000 2.923 204 A HA 0.441 4.761 4.320 -0.000 0.000 0.343 204 A C -0.163 177.363 177.584 -0.096 0.000 1.199 204 A CA -0.446 51.542 52.037 -0.081 0.000 0.878 204 A CB -0.038 18.979 19.000 0.027 0.000 1.104 204 A HN 0.233 nan 8.150 nan 0.000 0.483 205 K N 2.375 122.701 120.400 -0.124 0.000 2.250 205 K HA 0.372 4.692 4.320 -0.000 0.000 0.280 205 K C -1.408 175.122 176.600 -0.118 0.000 1.098 205 K CA -0.174 56.100 56.287 -0.022 0.000 0.916 205 K CB 0.152 32.721 32.500 0.116 0.000 1.209 205 K HN 0.556 nan 8.250 nan 0.000 0.461 206 Y N 1.318 121.584 120.300 -0.056 0.000 2.310 206 Y HA 0.253 4.803 4.550 -0.000 0.000 0.326 206 Y C 0.713 176.625 175.900 0.020 0.000 1.151 206 Y CA -0.712 57.330 58.100 -0.097 0.000 1.195 206 Y CB 1.569 39.807 38.460 -0.369 0.000 1.210 206 Y HN 0.611 nan 8.280 nan 0.000 0.483 207 A N 2.799 125.700 122.820 0.135 0.000 2.993 207 A HA 0.249 4.569 4.320 -0.000 0.000 0.281 207 A C 0.429 178.050 177.584 0.062 0.000 1.847 207 A CA 0.230 52.317 52.037 0.084 0.000 1.470 207 A CB -0.958 18.049 19.000 0.012 0.000 1.028 207 A HN 0.513 nan 8.150 nan 0.000 0.604 208 S N 0.897 116.562 115.700 -0.057 0.000 2.638 208 S HA 0.609 5.079 4.470 -0.000 0.000 0.298 208 S C 1.088 175.518 174.600 -0.284 0.000 1.111 208 S CA 0.013 58.087 58.200 -0.210 0.000 1.027 208 S CB 1.463 64.412 63.200 -0.418 0.000 1.064 208 S HN 1.094 nan 8.310 nan 0.000 0.525 209 A N 2.522 125.210 122.820 -0.221 0.000 2.218 209 A HA 0.219 4.539 4.320 -0.000 0.000 0.209 209 A C 0.831 178.251 177.584 -0.274 0.000 1.168 209 A CA 0.396 52.292 52.037 -0.235 0.000 0.804 209 A CB -0.577 18.264 19.000 -0.265 0.000 0.834 209 A HN 0.865 nan 8.150 nan 0.000 0.482 210 Y N -1.660 118.500 120.300 -0.234 0.000 2.578 210 Y HA -0.039 4.511 4.550 0.000 0.000 0.297 210 Y C 1.061 176.936 175.900 -0.042 0.000 1.176 210 Y CA 0.604 58.630 58.100 -0.122 0.000 1.315 210 Y CB -0.258 38.158 38.460 -0.073 0.000 1.031 210 Y HN 0.470 nan 8.280 nan 0.000 0.524 211 Y N -1.520 118.860 120.300 0.134 0.000 2.490 211 Y HA 0.193 4.743 4.550 -0.000 0.000 0.281 211 Y C 2.218 178.178 175.900 0.100 0.000 1.174 211 Y CA -0.362 57.782 58.100 0.073 0.000 1.295 211 Y CB -0.953 37.504 38.460 -0.005 0.000 1.062 211 Y HN 0.085 nan 8.280 nan 0.000 0.522 212 G N 1.993 110.906 108.800 0.188 0.000 2.599 212 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 212 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 212 G C -0.459 174.499 174.900 0.096 0.000 1.193 212 G CA 1.074 46.243 45.100 0.114 0.000 0.778 212 G HN 0.285 nan 8.290 nan 0.000 0.589 213 P HA -0.074 nan 4.420 nan 0.000 0.218 213 P C 1.575 178.856 177.300 -0.032 0.000 1.149 213 P CA 0.654 63.763 63.100 0.014 0.000 0.817 213 P CB -0.135 31.583 31.700 0.030 0.000 0.785 214 F N 1.006 120.907 119.950 -0.081 0.000 2.134 214 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 214 F C 2.164 177.869 175.800 -0.157 0.000 1.097 214 F CA 1.454 59.385 58.000 -0.115 0.000 1.264 214 F CB -0.330 38.651 39.000 -0.031 0.000 1.001 214 F HN -0.289 nan 8.300 nan 0.000 0.479 215 R N 0.337 120.908 120.500 0.119 0.000 2.105 215 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 215 R C 1.829 178.031 176.300 -0.164 0.000 1.135 215 R CA 1.637 57.738 56.100 0.002 0.000 0.967 215 R CB -0.584 29.770 30.300 0.089 0.000 0.861 215 R HN 0.364 nan 8.270 nan 0.000 0.442 216 D N 0.536 120.833 120.400 -0.171 0.000 2.097 216 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 216 D C 1.885 177.970 176.300 -0.358 0.000 0.984 216 D CA 1.477 55.350 54.000 -0.211 0.000 0.826 216 D CB -0.352 40.349 40.800 -0.165 0.000 0.973 216 D HN 0.217 nan 8.370 nan 0.000 0.460 217 A N 1.003 123.482 122.820 -0.569 0.000 1.883 217 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 217 A C 2.426 179.514 177.584 -0.826 0.000 1.186 217 A CA 2.449 53.921 52.037 -0.941 0.000 0.624 217 A CB -0.805 17.081 19.000 -1.857 0.000 0.822 217 A HN 0.257 nan 8.150 nan 0.000 0.444 218 V N -3.823 115.630 119.914 -0.770 0.000 3.406 218 V HA 0.478 4.598 4.120 -0.000 0.000 0.263 218 V C 1.479 177.396 176.094 -0.295 0.000 1.172 218 V CA 0.963 62.977 62.300 -0.476 0.000 1.140 218 V CB -0.827 30.672 31.823 -0.541 0.000 0.784 218 V HN 1.700 nan 8.190 nan 0.000 0.467 219 G N 1.237 109.873 108.800 -0.272 0.000 2.137 219 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.237 219 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.237 219 G C 0.780 175.597 174.900 -0.138 0.000 1.002 219 G CA 0.975 45.968 45.100 -0.177 0.000 0.702 219 G HN 1.314 nan 8.290 nan 0.000 0.515 220 S N -1.296 114.324 115.700 -0.134 0.000 2.524 220 S HA 0.539 5.009 4.470 -0.000 0.000 0.216 220 S C 2.496 177.073 174.600 -0.039 0.000 0.987 220 S CA 1.093 59.247 58.200 -0.078 0.000 0.909 220 S CB 0.288 63.462 63.200 -0.043 0.000 0.781 220 S HN 1.640 nan 8.310 nan 0.000 0.521 221 A N 3.042 125.833 122.820 -0.048 0.000 1.892 221 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 221 A C 2.545 180.120 177.584 -0.016 0.000 1.188 221 A CA 2.367 54.391 52.037 -0.022 0.000 0.631 221 A CB -1.484 17.493 19.000 -0.038 0.000 0.822 221 A HN 0.858 nan 8.150 nan 0.000 0.447 222 S N 0.371 116.053 115.700 -0.030 0.000 2.383 222 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 222 S C 1.574 176.169 174.600 -0.008 0.000 1.026 222 S CA 1.543 59.731 58.200 -0.020 0.000 0.981 222 S CB -0.806 62.377 63.200 -0.029 0.000 0.818 222 S HN 0.650 nan 8.310 nan 0.000 0.472 223 N N 1.638 120.329 118.700 -0.014 0.000 2.106 223 N HA 0.082 4.822 4.740 -0.000 0.000 0.188 223 N C 1.633 177.162 175.510 0.033 0.000 1.029 223 N CA 1.087 54.136 53.050 -0.002 0.000 0.848 223 N CB -0.447 38.022 38.487 -0.031 0.000 1.007 223 N HN 0.292 nan 8.380 nan 0.000 0.423 224 L N 0.200 121.445 121.223 0.036 0.000 2.093 224 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 224 L C 1.336 178.236 176.870 0.050 0.000 1.085 224 L CA 1.455 56.332 54.840 0.061 0.000 0.755 224 L CB -0.986 41.111 42.059 0.062 0.000 0.904 224 L HN 0.324 nan 8.230 nan 0.000 0.435 225 G N -0.244 108.575 108.800 0.032 0.000 2.622 225 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.307 225 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.307 225 G C 0.961 175.876 174.900 0.026 0.000 1.226 225 G CA 0.626 45.741 45.100 0.025 0.000 0.997 225 G HN 0.373 nan 8.290 nan 0.000 0.551 226 K N 1.716 122.131 120.400 0.025 0.000 2.404 226 K HA 0.314 4.634 4.320 -0.000 0.000 0.194 226 K C 1.516 178.133 176.600 0.027 0.000 1.023 226 K CA 0.346 56.646 56.287 0.022 0.000 1.094 226 K CB 0.207 32.717 32.500 0.016 0.000 0.841 226 K HN 0.693 nan 8.250 nan 0.000 0.523 227 G N 2.089 110.911 108.800 0.037 0.000 2.559 227 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.235 227 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.235 227 G C -0.180 174.741 174.900 0.036 0.000 1.266 227 G CA -0.310 44.816 45.100 0.043 0.000 0.847 227 G HN 0.390 nan 8.290 nan 0.000 0.583 228 N N -1.352 117.363 118.700 0.025 0.000 2.619 228 N HA 0.543 5.283 4.740 -0.000 0.000 0.294 228 N C -0.207 175.269 175.510 -0.057 0.000 1.279 228 N CA -1.032 52.014 53.050 -0.007 0.000 0.867 228 N CB 1.820 40.301 38.487 -0.010 0.000 1.329 228 N HN 0.353 nan 8.380 nan 0.000 0.557 229 K N -0.824 119.468 120.400 -0.180 0.000 2.706 229 K HA 0.348 4.668 4.320 -0.000 0.000 0.203 229 K C 0.179 176.484 176.600 -0.492 0.000 1.102 229 K CA -0.255 55.700 56.287 -0.553 0.000 1.058 229 K CB 0.966 33.009 32.500 -0.762 0.000 0.779 229 K HN 0.569 nan 8.250 nan 0.000 0.483 230 A N 1.283 123.990 122.820 -0.188 0.000 2.125 230 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 230 A C 2.101 179.664 177.584 -0.035 0.000 1.156 230 A CA 1.857 53.841 52.037 -0.089 0.000 0.671 230 A CB -0.667 18.322 19.000 -0.018 0.000 0.794 230 A HN 0.376 nan 8.150 nan 0.000 0.459 231 T N -3.902 110.658 114.554 0.010 0.000 3.148 231 T HA 0.101 4.451 4.350 -0.000 0.000 0.253 231 T C 1.127 175.967 174.700 0.233 0.000 1.134 231 T CA 1.068 63.273 62.100 0.174 0.000 1.051 231 T CB -0.423 68.653 68.868 0.346 0.000 0.959 231 T HN 0.780 nan 8.240 nan 0.000 0.525 232 Y N -0.822 119.486 120.300 0.014 0.000 2.728 232 Y HA 0.506 5.056 4.550 -0.000 0.000 0.267 232 Y C 0.751 176.641 175.900 -0.017 0.000 1.169 232 Y CA -1.166 56.927 58.100 -0.011 0.000 1.168 232 Y CB 0.002 38.432 38.460 -0.050 0.000 1.370 232 Y HN 0.063 nan 8.280 nan 0.000 0.482 233 Q N 2.017 121.676 119.800 -0.236 0.000 2.373 233 Q HA 0.338 4.678 4.340 -0.000 0.000 0.255 233 Q C -0.534 175.405 176.000 -0.101 0.000 0.980 233 Q CA -0.194 55.526 55.803 -0.138 0.000 0.882 233 Q CB 1.210 29.853 28.738 -0.160 0.000 1.249 233 Q HN 0.306 nan 8.270 nan 0.000 0.438 234 M N 1.564 121.070 119.600 -0.158 0.000 2.242 234 M HA 0.024 4.504 4.480 -0.000 0.000 0.344 234 M C 0.072 176.386 176.300 0.024 0.000 1.140 234 M CA -0.327 54.864 55.300 -0.180 0.000 1.160 234 M CB 0.415 32.662 32.600 -0.588 0.000 1.491 234 M HN 0.533 nan 8.290 nan 0.000 0.459 235 D N 3.909 124.364 120.400 0.091 0.000 2.401 235 D HA 0.065 4.705 4.640 -0.000 0.000 0.254 235 D C -1.852 174.673 176.300 0.375 0.000 1.192 235 D CA -1.631 52.478 54.000 0.181 0.000 0.885 235 D CB 1.052 41.928 40.800 0.126 0.000 1.147 235 D HN 0.220 nan 8.370 nan 0.000 0.478 236 P HA -0.123 nan 4.420 nan 0.000 0.220 236 P C 0.764 178.225 177.300 0.269 0.000 1.144 236 P CA 1.284 64.622 63.100 0.398 0.000 0.800 236 P CB 0.152 32.017 31.700 0.276 0.000 0.772 237 A N -1.796 121.150 122.820 0.209 0.000 2.168 237 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 237 A C 0.801 178.490 177.584 0.175 0.000 1.152 237 A CA 0.706 52.830 52.037 0.146 0.000 0.716 237 A CB -0.720 18.343 19.000 0.106 0.000 0.794 237 A HN 0.180 nan 8.150 nan 0.000 0.465 238 N N -0.727 118.132 118.700 0.266 0.000 2.419 238 N HA 0.380 5.120 4.740 -0.000 0.000 0.277 238 N C 0.431 176.133 175.510 0.319 0.000 1.006 238 N CA 0.163 53.361 53.050 0.248 0.000 0.923 238 N CB 1.714 40.324 38.487 0.204 0.000 1.140 238 N HN 0.120 nan 8.380 nan 0.000 0.488 239 S N 1.313 117.151 115.700 0.230 0.000 2.748 239 S HA 0.032 4.502 4.470 -0.000 0.000 0.241 239 S C 0.814 175.530 174.600 0.193 0.000 1.064 239 S CA 0.213 58.547 58.200 0.224 0.000 0.892 239 S CB -0.026 63.268 63.200 0.157 0.000 0.810 239 S HN 0.417 nan 8.310 nan 0.000 0.555 240 D N 1.862 122.360 120.400 0.163 0.000 2.133 240 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 240 D C 1.791 178.239 176.300 0.245 0.000 0.997 240 D CA 1.261 55.364 54.000 0.170 0.000 0.840 240 D CB -0.457 40.446 40.800 0.172 0.000 0.947 240 D HN 0.633 nan 8.370 nan 0.000 0.452 241 E N 0.315 120.656 120.200 0.235 0.000 2.160 241 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 241 E C 1.950 178.666 176.600 0.193 0.000 0.991 241 E CA 1.047 57.584 56.400 0.229 0.000 0.810 241 E CB 0.001 29.780 29.700 0.132 0.000 0.742 241 E HN 0.212 nan 8.360 nan 0.000 0.466 242 A N 0.884 123.807 122.820 0.170 0.000 1.940 242 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 242 A C 2.156 179.835 177.584 0.158 0.000 1.176 242 A CA 1.174 53.296 52.037 0.143 0.000 0.631 242 A CB -0.588 18.546 19.000 0.222 0.000 0.814 242 A HN 0.302 nan 8.150 nan 0.000 0.446 243 L N -1.446 119.883 121.223 0.176 0.000 2.093 243 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 243 L C 2.593 179.543 176.870 0.134 0.000 1.085 243 L CA 1.207 56.178 54.840 0.219 0.000 0.755 243 L CB -0.853 41.258 42.059 0.086 0.000 0.904 243 L HN 0.479 nan 8.230 nan 0.000 0.435 244 H N -0.172 118.992 119.070 0.155 0.000 2.389 244 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 244 H C 2.183 177.537 175.328 0.044 0.000 1.081 244 H CA 1.022 57.133 56.048 0.105 0.000 1.345 244 H CB 0.196 30.005 29.762 0.077 0.000 1.393 244 H HN 0.344 nan 8.280 nan 0.000 0.520 245 E N 0.631 120.912 120.200 0.135 0.000 2.051 245 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 245 E C 2.536 179.115 176.600 -0.035 0.000 0.991 245 E CA 0.612 57.038 56.400 0.042 0.000 0.799 245 E CB -0.200 29.510 29.700 0.017 0.000 0.748 245 E HN 0.203 nan 8.360 nan 0.000 0.449 246 V N 1.523 121.381 119.914 -0.092 0.000 2.358 246 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 246 V C 2.459 178.259 176.094 -0.490 0.000 1.047 246 V CA 1.632 63.756 62.300 -0.293 0.000 1.035 246 V CB -0.830 30.765 31.823 -0.381 0.000 0.658 246 V HN 0.237 nan 8.190 nan 0.000 0.452 247 A N 0.190 122.738 122.820 -0.454 0.000 1.908 247 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 247 A C 2.439 179.945 177.584 -0.130 0.000 1.181 247 A CA 2.317 54.174 52.037 -0.301 0.000 0.627 247 A CB -0.840 18.201 19.000 0.068 0.000 0.818 247 A HN 0.576 nan 8.150 nan 0.000 0.445 248 A N -0.100 122.686 122.820 -0.057 0.000 1.877 248 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 248 A C 1.774 179.329 177.584 -0.048 0.000 1.186 248 A CA 1.941 53.965 52.037 -0.021 0.000 0.620 248 A CB -0.616 18.390 19.000 0.011 0.000 0.822 248 A HN 0.460 nan 8.150 nan 0.000 0.443 249 D N -0.038 120.316 120.400 -0.078 0.000 2.144 249 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 249 D C 1.929 178.181 176.300 -0.080 0.000 0.978 249 D CA 0.849 54.808 54.000 -0.068 0.000 0.833 249 D CB -0.300 40.459 40.800 -0.067 0.000 0.961 249 D HN 0.458 nan 8.370 nan 0.000 0.470 250 L N 0.585 121.729 121.223 -0.130 0.000 2.027 250 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 250 L C 2.509 179.348 176.870 -0.051 0.000 1.074 250 L CA 1.139 55.916 54.840 -0.104 0.000 0.745 250 L CB -0.429 41.534 42.059 -0.161 0.000 0.898 250 L HN -0.023 nan 8.230 nan 0.000 0.433 251 A N -0.194 122.601 122.820 -0.042 0.000 1.933 251 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 251 A C 2.073 179.651 177.584 -0.010 0.000 1.175 251 A CA 1.602 53.632 52.037 -0.011 0.000 0.628 251 A CB -0.420 18.582 19.000 0.002 0.000 0.814 251 A HN 0.472 nan 8.150 nan 0.000 0.444 252 E N -1.828 118.362 120.200 -0.017 0.000 2.482 252 E HA 0.221 4.571 4.350 -0.000 0.000 0.196 252 E C 1.064 177.657 176.600 -0.013 0.000 1.047 252 E CA 0.328 56.721 56.400 -0.012 0.000 0.869 252 E CB -0.061 29.632 29.700 -0.013 0.000 0.836 252 E HN 0.762 nan 8.360 nan 0.000 0.520 253 G N 0.722 109.513 108.800 -0.016 0.000 2.175 253 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.182 253 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.182 253 G C 0.300 175.189 174.900 -0.018 0.000 1.003 253 G CA -0.215 44.878 45.100 -0.013 0.000 0.666 253 G HN 0.406 nan 8.290 nan 0.000 0.506 254 A N 0.403 123.207 122.820 -0.028 0.000 2.511 254 A HA 0.502 4.822 4.320 -0.000 0.000 0.242 254 A C 1.184 178.749 177.584 -0.031 0.000 1.069 254 A CA 0.924 52.941 52.037 -0.034 0.000 0.763 254 A CB 0.277 19.250 19.000 -0.045 0.000 1.001 254 A HN 0.256 nan 8.150 nan 0.000 0.498 255 D N 1.031 121.409 120.400 -0.037 0.000 2.305 255 D HA 0.099 4.739 4.640 -0.000 0.000 0.206 255 D C -0.102 176.186 176.300 -0.019 0.000 0.974 255 D CA 1.282 55.266 54.000 -0.026 0.000 0.871 255 D CB 0.115 40.894 40.800 -0.034 0.000 0.947 255 D HN 0.601 nan 8.370 nan 0.000 0.516 256 M N -0.012 119.552 119.600 -0.060 0.000 2.470 256 M HA 0.261 4.741 4.480 -0.000 0.000 0.285 256 M C -0.915 175.355 176.300 -0.051 0.000 1.213 256 M CA -0.923 54.350 55.300 -0.044 0.000 0.901 256 M CB 3.528 35.920 32.600 -0.347 0.000 1.718 256 M HN -0.271 nan 8.290 nan 0.000 0.469 257 V N -0.402 119.540 119.914 0.047 0.000 2.823 257 V HA 0.855 4.975 4.120 -0.000 0.000 0.312 257 V C -0.964 175.171 176.094 0.069 0.000 1.072 257 V CA -0.646 61.661 62.300 0.011 0.000 0.937 257 V CB 2.111 33.921 31.823 -0.021 0.000 1.013 257 V HN 1.024 nan 8.190 nan 0.000 0.430 258 M N 3.490 123.091 119.600 0.001 0.000 2.530 258 M HA 0.769 5.249 4.480 -0.000 0.000 0.307 258 M C -1.840 174.481 176.300 0.035 0.000 1.161 258 M CA -0.677 54.623 55.300 -0.001 0.000 0.903 258 M CB 2.394 34.866 32.600 -0.213 0.000 1.711 258 M HN 0.672 nan 8.290 nan 0.000 0.451 259 V N 3.726 123.686 119.914 0.077 0.000 2.513 259 V HA 0.574 4.694 4.120 -0.000 0.000 0.299 259 V C -0.678 175.500 176.094 0.140 0.000 1.035 259 V CA -0.658 61.723 62.300 0.135 0.000 0.889 259 V CB 1.864 33.796 31.823 0.181 0.000 0.988 259 V HN 0.785 nan 8.190 nan 0.000 0.440 260 K N 5.803 126.306 120.400 0.170 0.000 2.565 260 K HA 0.507 4.827 4.320 -0.000 0.000 0.249 260 K C -2.903 173.777 176.600 0.134 0.000 0.958 260 K CA -1.741 54.659 56.287 0.189 0.000 0.806 260 K CB 2.819 35.458 32.500 0.231 0.000 1.194 260 K HN 0.335 nan 8.250 nan 0.000 0.434 261 P HA -0.021 nan 4.420 nan 0.000 0.276 261 P C 0.099 177.566 177.300 0.279 0.000 1.264 261 P CA 0.056 63.276 63.100 0.200 0.000 0.815 261 P CB 0.585 32.392 31.700 0.177 0.000 1.121 262 G N -1.040 107.945 108.800 0.308 0.000 2.680 262 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.224 262 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.224 262 G C 1.391 176.594 174.900 0.505 0.000 1.454 262 G CA 0.291 45.648 45.100 0.427 0.000 0.900 262 G HN 0.397 nan 8.290 nan 0.000 0.570 263 M N 1.228 121.079 119.600 0.418 0.000 2.106 263 M HA -0.040 4.440 4.480 -0.000 0.000 0.259 263 M C -0.610 175.664 176.300 -0.044 0.000 1.068 263 M CA 1.674 57.030 55.300 0.093 0.000 1.100 263 M CB -0.449 32.157 32.600 0.010 0.000 1.351 263 M HN 0.134 nan 8.290 nan 0.000 0.404 264 P HA -0.074 nan 4.420 nan 0.000 0.239 264 P C -0.472 176.360 177.300 -0.780 0.000 1.184 264 P CA 1.219 64.061 63.100 -0.430 0.000 0.760 264 P CB -0.168 31.212 31.700 -0.533 0.000 0.884 265 Y N -2.068 118.195 120.300 -0.061 0.000 2.721 265 Y HA 0.279 4.829 4.550 -0.000 0.000 0.251 265 Y C 1.606 177.525 175.900 0.032 0.000 1.136 265 Y CA -0.320 57.741 58.100 -0.064 0.000 1.142 265 Y CB -0.433 37.957 38.460 -0.116 0.000 1.212 265 Y HN -0.221 nan 8.280 nan 0.000 0.565 266 L N 0.550 121.829 121.223 0.092 0.000 2.127 266 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 266 L C 2.114 179.032 176.870 0.081 0.000 1.089 266 L CA 1.716 56.617 54.840 0.102 0.000 0.757 266 L CB -0.249 41.820 42.059 0.017 0.000 0.899 266 L HN 0.429 nan 8.230 nan 0.000 0.434 267 D N 0.461 120.889 120.400 0.047 0.000 2.144 267 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 267 D C 2.016 178.375 176.300 0.097 0.000 0.984 267 D CA 1.221 55.251 54.000 0.050 0.000 0.834 267 D CB -0.207 40.607 40.800 0.023 0.000 0.955 267 D HN 0.256 nan 8.370 nan 0.000 0.465 268 I N 1.094 121.754 120.570 0.150 0.000 2.286 268 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 268 I C 2.781 179.005 176.117 0.179 0.000 1.104 268 I CA 0.361 61.781 61.300 0.200 0.000 1.397 268 I CB -1.056 37.126 38.000 0.303 0.000 1.072 268 I HN -0.038 nan 8.210 nan 0.000 0.417 269 V N 1.334 121.353 119.914 0.175 0.000 2.287 269 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 269 V C 2.799 178.961 176.094 0.113 0.000 1.053 269 V CA 2.129 64.518 62.300 0.149 0.000 1.027 269 V CB -0.848 31.073 31.823 0.164 0.000 0.646 269 V HN 0.327 nan 8.190 nan 0.000 0.447 270 R N 0.482 121.038 120.500 0.093 0.000 2.073 270 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 270 R C 2.411 178.746 176.300 0.058 0.000 1.134 270 R CA 1.721 57.858 56.100 0.062 0.000 0.952 270 R CB -0.487 29.839 30.300 0.043 0.000 0.850 270 R HN 0.446 nan 8.270 nan 0.000 0.433 271 R N -0.544 119.999 120.500 0.071 0.000 2.081 271 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 271 R C 2.268 178.612 176.300 0.073 0.000 1.131 271 R CA 1.591 57.725 56.100 0.057 0.000 0.960 271 R CB -0.553 29.791 30.300 0.073 0.000 0.856 271 R HN 0.106 nan 8.270 nan 0.000 0.436 272 V N 1.580 121.582 119.914 0.146 0.000 2.295 272 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 272 V C 2.341 178.567 176.094 0.220 0.000 1.049 272 V CA 1.867 64.317 62.300 0.249 0.000 1.024 272 V CB -0.383 31.581 31.823 0.234 0.000 0.648 272 V HN 0.201 nan 8.190 nan 0.000 0.447 273 K N 0.661 121.138 120.400 0.130 0.000 2.057 273 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 273 K C 1.706 178.337 176.600 0.052 0.000 1.049 273 K CA 1.948 58.290 56.287 0.092 0.000 0.931 273 K CB -0.700 31.831 32.500 0.052 0.000 0.714 273 K HN 0.433 nan 8.250 nan 0.000 0.440 274 D N 0.180 120.591 120.400 0.017 0.000 2.117 274 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 274 D C 1.826 178.069 176.300 -0.096 0.000 0.987 274 D CA 1.288 55.271 54.000 -0.028 0.000 0.829 274 D CB -0.175 40.607 40.800 -0.031 0.000 0.961 274 D HN 0.362 nan 8.370 nan 0.000 0.460 275 E N -0.802 119.285 120.200 -0.188 0.000 2.107 275 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 275 E C 1.339 177.576 176.600 -0.605 0.000 0.982 275 E CA 0.925 57.035 56.400 -0.484 0.000 0.809 275 E CB -0.078 29.144 29.700 -0.797 0.000 0.756 275 E HN 0.250 nan 8.360 nan 0.000 0.459 276 F N -0.362 119.592 119.950 0.007 0.000 2.712 276 F HA 0.334 4.861 4.527 -0.000 0.000 0.297 276 F C 0.406 176.213 175.800 0.012 0.000 1.114 276 F CA -0.223 57.782 58.000 0.009 0.000 1.305 276 F CB 0.468 39.476 39.000 0.014 0.000 1.086 276 F HN -0.250 nan 8.300 nan 0.000 0.599 277 R N 0.255 120.842 120.500 0.144 0.000 3.416 277 R HA -0.169 4.171 4.340 -0.000 0.000 0.263 277 R C -0.226 176.136 176.300 0.103 0.000 1.053 277 R CA 0.683 56.836 56.100 0.090 0.000 0.705 277 R CB -2.533 27.799 30.300 0.053 0.000 1.124 277 R HN 0.293 nan 8.270 nan 0.000 0.444 278 A N 0.148 123.048 122.820 0.133 0.000 2.313 278 A HA 0.793 5.113 4.320 -0.000 0.000 0.323 278 A C -2.370 175.270 177.584 0.094 0.000 1.133 278 A CA -1.813 50.288 52.037 0.107 0.000 0.847 278 A CB 1.134 20.197 19.000 0.105 0.000 1.308 278 A HN -0.097 nan 8.150 nan 0.000 0.475 279 P HA 0.210 nan 4.420 nan 0.000 0.265 279 P C -0.670 176.767 177.300 0.229 0.000 1.222 279 P CA 0.718 63.912 63.100 0.157 0.000 0.767 279 P CB 0.434 32.290 31.700 0.259 0.000 0.801 280 T N 4.467 119.045 114.554 0.040 0.000 2.807 280 T HA 0.540 4.890 4.350 -0.000 0.000 0.279 280 T C -0.143 174.450 174.700 -0.178 0.000 0.993 280 T CA -0.083 62.053 62.100 0.060 0.000 0.970 280 T CB 0.398 69.278 68.868 0.020 0.000 0.950 280 T HN 0.028 nan 8.240 nan 0.000 0.441 281 F N 1.427 121.336 119.950 -0.068 0.000 2.544 281 F HA 0.850 5.377 4.527 -0.000 0.000 0.378 281 F C 0.265 175.992 175.800 -0.121 0.000 1.112 281 F CA -1.112 56.816 58.000 -0.119 0.000 1.115 281 F CB 1.073 39.971 39.000 -0.170 0.000 1.436 281 F HN 0.290 nan 8.300 nan 0.000 0.496 282 V N 0.526 120.400 119.914 -0.066 0.000 2.871 282 V HA 0.265 4.385 4.120 -0.000 0.000 0.283 282 V C -2.261 173.666 176.094 -0.277 0.000 1.422 282 V CA -0.644 61.567 62.300 -0.148 0.000 0.943 282 V CB 1.413 33.104 31.823 -0.220 0.000 1.125 282 V HN 0.533 nan 8.190 nan 0.000 0.440 283 Y N 5.289 125.460 120.300 -0.215 0.000 2.425 283 Y HA 0.480 5.030 4.550 0.000 0.000 0.347 283 Y C 0.449 176.276 175.900 -0.122 0.000 0.976 283 Y CA -0.012 57.986 58.100 -0.169 0.000 1.190 283 Y CB 1.455 39.882 38.460 -0.055 0.000 1.136 283 Y HN 0.750 nan 8.280 nan 0.000 0.517 284 Q N 6.646 126.509 119.800 0.104 0.000 2.402 284 Q HA 0.402 4.742 4.340 -0.000 0.000 0.238 284 Q C -0.509 175.792 176.000 0.501 0.000 1.126 284 Q CA -0.595 55.377 55.803 0.281 0.000 0.904 284 Q CB 0.244 29.156 28.738 0.289 0.000 1.357 284 Q HN 0.669 nan 8.270 nan 0.000 0.491 285 V N 1.339 121.528 119.914 0.458 0.000 3.264 285 V HA 0.150 4.270 4.120 -0.000 0.000 0.304 285 V C 1.427 177.832 176.094 0.518 0.000 1.086 285 V CA 0.444 63.014 62.300 0.450 0.000 1.090 285 V CB 1.104 33.095 31.823 0.281 0.000 1.112 285 V HN 0.916 nan 8.190 nan 0.000 0.472 286 S N 1.629 117.604 115.700 0.459 0.000 2.372 286 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 286 S C 1.921 176.686 174.600 0.275 0.000 1.044 286 S CA 1.660 59.988 58.200 0.213 0.000 1.050 286 S CB -1.603 61.688 63.200 0.152 0.000 0.901 286 S HN 1.603 nan 8.310 nan 0.000 0.447 287 G N 1.381 110.369 108.800 0.314 0.000 2.422 287 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 287 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 287 G C 1.372 176.500 174.900 0.379 0.000 1.146 287 G CA 0.795 46.097 45.100 0.337 0.000 0.769 287 G HN 0.678 nan 8.290 nan 0.000 0.547 288 E N -0.722 119.707 120.200 0.381 0.000 2.072 288 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 288 E C 2.065 178.976 176.600 0.518 0.000 0.985 288 E CA 0.955 57.600 56.400 0.407 0.000 0.801 288 E CB -0.277 29.640 29.700 0.361 0.000 0.750 288 E HN 0.564 nan 8.360 nan 0.000 0.452 289 Y N 1.409 121.891 120.300 0.303 0.000 2.145 289 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 289 Y C 2.252 178.239 175.900 0.145 0.000 1.145 289 Y CA 1.622 59.797 58.100 0.126 0.000 1.148 289 Y CB -0.414 37.997 38.460 -0.082 0.000 0.981 289 Y HN -0.004 nan 8.280 nan 0.000 0.507 290 A N 0.590 123.512 122.820 0.169 0.000 1.877 290 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 290 A C 2.362 179.974 177.584 0.047 0.000 1.186 290 A CA 2.094 54.169 52.037 0.064 0.000 0.620 290 A CB -0.874 18.200 19.000 0.123 0.000 0.822 290 A HN 0.616 nan 8.150 nan 0.000 0.443 291 M N -1.635 118.043 119.600 0.131 0.000 2.080 291 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 291 M C 2.215 178.535 176.300 0.033 0.000 1.068 291 M CA 2.150 57.501 55.300 0.084 0.000 1.109 291 M CB -0.615 32.041 32.600 0.093 0.000 1.342 291 M HN 0.604 nan 8.290 nan 0.000 0.405 292 H N -0.822 118.307 119.070 0.098 0.000 2.326 292 H HA -0.068 4.488 4.556 0.000 0.000 0.301 292 H C 2.071 177.427 175.328 0.048 0.000 1.081 292 H CA 1.582 57.696 56.048 0.110 0.000 1.334 292 H CB -0.010 29.890 29.762 0.231 0.000 1.385 292 H HN 0.202 nan 8.280 nan 0.000 0.504 293 M N -0.088 119.558 119.600 0.076 0.000 2.117 293 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 293 M C 2.590 178.849 176.300 -0.069 0.000 1.065 293 M CA 1.443 56.708 55.300 -0.059 0.000 1.114 293 M CB -1.243 31.148 32.600 -0.347 0.000 1.361 293 M HN 0.486 nan 8.290 nan 0.000 0.408 294 G N -0.316 108.435 108.800 -0.082 0.000 2.446 294 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 294 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 294 G C 1.621 176.378 174.900 -0.238 0.000 1.168 294 G CA 1.379 46.395 45.100 -0.140 0.000 0.771 294 G HN 0.560 nan 8.290 nan 0.000 0.551 295 A N 0.502 123.245 122.820 -0.127 0.000 1.930 295 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 295 A C 2.411 179.929 177.584 -0.111 0.000 1.175 295 A CA 1.217 53.199 52.037 -0.092 0.000 0.627 295 A CB -0.306 18.762 19.000 0.115 0.000 0.815 295 A HN 0.385 nan 8.150 nan 0.000 0.443 296 I N -0.539 120.001 120.570 -0.049 0.000 2.252 296 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 296 I C 2.707 178.772 176.117 -0.087 0.000 1.102 296 I CA 1.421 62.704 61.300 -0.029 0.000 1.385 296 I CB -0.355 37.654 38.000 0.015 0.000 1.064 296 I HN 0.419 nan 8.210 nan 0.000 0.414 297 Q N 0.299 120.022 119.800 -0.129 0.000 2.230 297 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 297 Q C 1.516 177.380 176.000 -0.227 0.000 0.963 297 Q CA 0.895 56.615 55.803 -0.138 0.000 0.866 297 Q CB -0.116 28.553 28.738 -0.115 0.000 0.931 297 Q HN 0.487 nan 8.270 nan 0.000 0.452 298 N N -0.324 118.118 118.700 -0.430 0.000 2.515 298 N HA -0.006 4.734 4.740 -0.000 0.000 0.185 298 N C 0.851 176.098 175.510 -0.438 0.000 1.109 298 N CA 1.009 53.657 53.050 -0.671 0.000 0.903 298 N CB 0.587 38.065 38.487 -1.682 0.000 0.969 298 N HN 0.389 nan 8.380 nan 0.000 0.450 299 G N -0.459 108.216 108.800 -0.208 0.000 2.143 299 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 299 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 299 G C 0.556 175.577 174.900 0.201 0.000 0.991 299 G CA 0.272 45.377 45.100 0.008 0.000 0.689 299 G HN 0.275 nan 8.290 nan 0.000 0.522 300 W N -0.337 120.961 121.300 -0.003 0.000 2.523 300 W HA 0.521 5.181 4.660 -0.000 0.000 0.278 300 W C 1.348 177.859 176.519 -0.012 0.000 1.236 300 W CA 0.232 57.571 57.345 -0.010 0.000 1.306 300 W CB -0.187 29.265 29.460 -0.015 0.000 1.101 300 W HN 0.225 nan 8.180 nan 0.000 0.577 301 L N -0.331 121.013 121.223 0.201 0.000 2.401 301 L HA 0.640 4.980 4.340 -0.000 0.000 0.266 301 L C 0.285 177.195 176.870 0.067 0.000 0.991 301 L CA -1.172 53.735 54.840 0.112 0.000 0.818 301 L CB 1.482 43.599 42.059 0.098 0.000 1.321 301 L HN -0.339 nan 8.230 nan 0.000 0.413 302 A N 1.393 124.240 122.820 0.046 0.000 2.386 302 A HA 0.182 4.502 4.320 -0.000 0.000 0.248 302 A C 0.953 178.542 177.584 0.008 0.000 1.082 302 A CA -0.107 51.945 52.037 0.024 0.000 0.789 302 A CB 0.257 19.267 19.000 0.016 0.000 1.025 302 A HN 0.932 nan 8.150 nan 0.000 0.490 303 E N 0.819 121.017 120.200 -0.003 0.000 2.267 303 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 303 E C 2.070 178.635 176.600 -0.059 0.000 0.998 303 E CA 1.402 57.785 56.400 -0.029 0.000 0.830 303 E CB -0.133 29.558 29.700 -0.015 0.000 0.751 303 E HN 0.897 nan 8.360 nan 0.000 0.491 304 S N 0.473 116.151 115.700 -0.037 0.000 2.440 304 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 304 S C 2.071 176.632 174.600 -0.064 0.000 1.010 304 S CA 0.888 59.061 58.200 -0.045 0.000 0.972 304 S CB -0.334 62.851 63.200 -0.025 0.000 0.774 304 S HN 0.158 nan 8.310 nan 0.000 0.501 305 V N 1.652 121.534 119.914 -0.052 0.000 2.594 305 V HA -0.093 4.027 4.120 -0.000 0.000 0.253 305 V C 2.035 178.042 176.094 -0.145 0.000 1.069 305 V CA 1.522 63.800 62.300 -0.037 0.000 1.082 305 V CB -0.612 31.249 31.823 0.062 0.000 0.680 305 V HN 0.612 nan 8.190 nan 0.000 0.469 306 I N -0.572 119.837 120.570 -0.268 0.000 2.099 306 I HA -0.283 3.887 4.170 -0.000 0.000 0.239 306 I C 2.301 178.243 176.117 -0.293 0.000 1.066 306 I CA 1.932 62.929 61.300 -0.506 0.000 1.324 306 I CB -0.361 37.247 38.000 -0.653 0.000 1.037 306 I HN 0.253 nan 8.210 nan 0.000 0.401 307 L N 0.220 121.336 121.223 -0.178 0.000 2.141 307 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 307 L C 2.574 179.388 176.870 -0.093 0.000 1.094 307 L CA 1.222 56.000 54.840 -0.103 0.000 0.763 307 L CB -0.536 41.482 42.059 -0.067 0.000 0.908 307 L HN 0.349 nan 8.230 nan 0.000 0.437 308 E N 0.246 120.386 120.200 -0.100 0.000 2.072 308 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 308 E C 2.302 178.825 176.600 -0.129 0.000 0.985 308 E CA 1.513 57.859 56.400 -0.090 0.000 0.801 308 E CB 0.096 29.758 29.700 -0.064 0.000 0.750 308 E HN 0.489 nan 8.360 nan 0.000 0.452 309 S N 0.428 116.031 115.700 -0.161 0.000 2.382 309 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 309 S C 2.063 176.499 174.600 -0.273 0.000 1.027 309 S CA 0.984 59.040 58.200 -0.239 0.000 0.991 309 S CB -0.493 62.519 63.200 -0.313 0.000 0.823 309 S HN 0.310 nan 8.310 nan 0.000 0.469 310 L N 0.887 122.059 121.223 -0.085 0.000 2.131 310 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 310 L C 2.957 179.857 176.870 0.049 0.000 1.087 310 L CA 1.370 56.276 54.840 0.111 0.000 0.767 310 L CB -1.179 40.944 42.059 0.107 0.000 0.917 310 L HN 0.341 nan 8.230 nan 0.000 0.441 311 T N 0.222 114.752 114.554 -0.040 0.000 2.759 311 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 311 T C 2.048 176.703 174.700 -0.075 0.000 1.042 311 T CA 1.299 63.374 62.100 -0.041 0.000 1.140 311 T CB -0.197 68.640 68.868 -0.052 0.000 0.864 311 T HN 0.443 nan 8.240 nan 0.000 0.455 312 A N 1.129 123.840 122.820 -0.181 0.000 1.917 312 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 312 A C 1.918 179.386 177.584 -0.192 0.000 1.182 312 A CA 1.509 53.402 52.037 -0.241 0.000 0.633 312 A CB -1.002 17.766 19.000 -0.387 0.000 0.819 312 A HN 0.460 nan 8.150 nan 0.000 0.448 313 F N 0.388 120.327 119.950 -0.019 0.000 2.134 313 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 313 F C 2.353 178.129 175.800 -0.040 0.000 1.097 313 F CA 1.548 59.535 58.000 -0.022 0.000 1.264 313 F CB -0.343 38.644 39.000 -0.023 0.000 1.001 313 F HN 0.070 nan 8.300 nan 0.000 0.479 314 K N 0.193 120.666 120.400 0.122 0.000 2.057 314 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 314 K C 2.215 178.825 176.600 0.016 0.000 1.050 314 K CA 1.028 57.339 56.287 0.040 0.000 0.935 314 K CB -0.704 31.804 32.500 0.014 0.000 0.715 314 K HN 0.224 nan 8.250 nan 0.000 0.439 315 R N 0.759 121.260 120.500 0.002 0.000 2.096 315 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 315 R C 1.991 178.291 176.300 0.001 0.000 1.127 315 R CA 1.411 57.505 56.100 -0.010 0.000 0.968 315 R CB -0.157 30.125 30.300 -0.030 0.000 0.861 315 R HN 0.155 nan 8.270 nan 0.000 0.440 316 A N -0.664 122.166 122.820 0.017 0.000 2.121 316 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 316 A C 1.447 179.058 177.584 0.045 0.000 1.154 316 A CA 1.324 53.383 52.037 0.037 0.000 0.679 316 A CB -0.120 18.921 19.000 0.068 0.000 0.795 316 A HN 0.620 nan 8.150 nan 0.000 0.458 317 G N -2.955 105.866 108.800 0.034 0.000 2.198 317 G HA2 0.246 4.206 3.960 -0.000 0.000 0.156 317 G HA3 0.246 4.206 3.960 -0.000 0.000 0.156 317 G C 0.254 175.146 174.900 -0.013 0.000 1.012 317 G CA 0.027 45.136 45.100 0.014 0.000 0.692 317 G HN 1.386 nan 8.290 nan 0.000 0.492 318 A N 0.310 123.124 122.820 -0.009 0.000 2.388 318 A HA 0.595 4.915 4.320 -0.000 0.000 0.257 318 A C 1.048 178.509 177.584 -0.205 0.000 1.095 318 A CA 0.614 52.589 52.037 -0.104 0.000 0.791 318 A CB 0.399 19.360 19.000 -0.066 0.000 1.029 318 A HN 0.158 nan 8.150 nan 0.000 0.489 319 D N 1.472 121.626 120.400 -0.410 0.000 2.240 319 D HA 0.132 4.772 4.640 -0.000 0.000 0.206 319 D C 0.869 176.824 176.300 -0.574 0.000 0.963 319 D CA 1.540 55.258 54.000 -0.470 0.000 0.863 319 D CB 0.421 40.895 40.800 -0.542 0.000 0.973 319 D HN 0.674 nan 8.370 nan 0.000 0.501 320 G N 0.223 108.495 108.800 -0.880 0.000 2.659 320 G HA2 0.603 4.563 3.960 -0.000 0.000 0.296 320 G HA3 0.603 4.563 3.960 -0.000 0.000 0.296 320 G C -1.334 173.402 174.900 -0.274 0.000 1.369 320 G CA -0.565 44.232 45.100 -0.505 0.000 0.937 320 G HN -0.029 nan 8.290 nan 0.000 0.485 321 I N 0.869 121.336 120.570 -0.172 0.000 2.466 321 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 321 I C -0.853 175.093 176.117 -0.284 0.000 1.026 321 I CA -0.728 60.411 61.300 -0.269 0.000 1.078 321 I CB 2.219 40.062 38.000 -0.263 0.000 1.249 321 I HN 0.127 nan 8.210 nan 0.000 0.429 322 L N 5.465 126.432 121.223 -0.426 0.000 2.315 322 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 322 L C 0.356 176.883 176.870 -0.571 0.000 1.089 322 L CA 0.419 54.858 54.840 -0.667 0.000 0.833 322 L CB 0.930 42.256 42.059 -1.222 0.000 1.170 322 L HN 0.631 nan 8.230 nan 0.000 0.442 323 T N 1.362 115.638 114.554 -0.463 0.000 3.172 323 T HA 0.329 4.679 4.350 -0.000 0.000 0.320 323 T C 0.531 175.048 174.700 -0.306 0.000 1.085 323 T CA -0.427 61.517 62.100 -0.260 0.000 1.052 323 T CB 0.399 69.272 68.868 0.009 0.000 1.107 323 T HN 0.377 nan 8.240 nan 0.000 0.458 324 Y N 3.050 123.253 120.300 -0.160 0.000 2.639 324 Y HA 0.154 4.704 4.550 0.000 0.000 0.297 324 Y C 1.248 176.981 175.900 -0.277 0.000 1.151 324 Y CA 0.443 58.308 58.100 -0.391 0.000 1.335 324 Y CB -0.339 37.613 38.460 -0.846 0.000 0.994 324 Y HN 0.640 nan 8.280 nan 0.000 0.548 325 F N -1.029 119.034 119.950 0.189 0.000 2.773 325 F HA 0.245 4.772 4.527 -0.000 0.000 0.304 325 F C 2.060 177.893 175.800 0.055 0.000 1.129 325 F CA -0.151 57.971 58.000 0.202 0.000 1.378 325 F CB -0.619 38.505 39.000 0.207 0.000 1.095 325 F HN 0.027 nan 8.300 nan 0.000 0.565 326 A N 0.252 123.124 122.820 0.087 0.000 1.908 326 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 326 A C 2.426 180.017 177.584 0.012 0.000 1.181 326 A CA 1.912 53.943 52.037 -0.011 0.000 0.627 326 A CB -0.530 18.372 19.000 -0.164 0.000 0.818 326 A HN 0.344 nan 8.150 nan 0.000 0.445 327 K N -0.667 119.739 120.400 0.012 0.000 2.025 327 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 327 K C 2.310 178.992 176.600 0.137 0.000 1.049 327 K CA 1.609 57.951 56.287 0.093 0.000 0.933 327 K CB -0.223 32.384 32.500 0.179 0.000 0.714 327 K HN 0.648 nan 8.250 nan 0.000 0.438 328 Q N -0.153 119.756 119.800 0.182 0.000 2.061 328 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 328 Q C 2.129 178.196 176.000 0.113 0.000 0.984 328 Q CA 1.706 57.615 55.803 0.176 0.000 0.846 328 Q CB -0.203 28.696 28.738 0.267 0.000 0.902 328 Q HN 0.406 nan 8.270 nan 0.000 0.421 329 A N 1.108 123.995 122.820 0.111 0.000 1.877 329 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 329 A C 2.313 179.924 177.584 0.044 0.000 1.186 329 A CA 1.696 53.766 52.037 0.056 0.000 0.620 329 A CB -0.893 18.143 19.000 0.060 0.000 0.822 329 A HN 0.414 nan 8.150 nan 0.000 0.443 330 A N -0.414 122.436 122.820 0.051 0.000 1.933 330 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 330 A C 1.923 179.536 177.584 0.049 0.000 1.175 330 A CA 1.683 53.746 52.037 0.043 0.000 0.628 330 A CB -0.486 18.542 19.000 0.046 0.000 0.814 330 A HN 0.657 nan 8.150 nan 0.000 0.444 331 E N -0.435 119.803 120.200 0.063 0.000 2.047 331 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 331 E C 2.320 178.945 176.600 0.043 0.000 0.987 331 E CA 1.370 57.806 56.400 0.060 0.000 0.799 331 E CB -0.200 29.544 29.700 0.075 0.000 0.752 331 E HN 0.727 nan 8.360 nan 0.000 0.449 332 Q N 0.362 120.185 119.800 0.038 0.000 2.124 332 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 332 Q C 2.342 178.352 176.000 0.017 0.000 0.977 332 Q CA 0.954 56.770 55.803 0.023 0.000 0.850 332 Q CB -0.072 28.672 28.738 0.010 0.000 0.901 332 Q HN 0.314 nan 8.270 nan 0.000 0.429 333 L N 0.153 121.387 121.223 0.018 0.000 2.141 333 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 333 L C 2.365 179.245 176.870 0.017 0.000 1.094 333 L CA 0.794 55.642 54.840 0.014 0.000 0.763 333 L CB -0.314 41.753 42.059 0.013 0.000 0.908 333 L HN 0.148 nan 8.230 nan 0.000 0.437 334 R N -0.074 120.440 120.500 0.022 0.000 2.328 334 R HA -0.028 4.312 4.340 -0.000 0.000 0.207 334 R C 0.414 176.726 176.300 0.020 0.000 1.056 334 R CA 0.506 56.620 56.100 0.022 0.000 1.016 334 R CB 0.076 30.392 30.300 0.028 0.000 0.872 334 R HN 0.269 nan 8.270 nan 0.000 0.471 335 R N 0.000 120.511 120.500 0.018 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.110 56.100 0.016 0.000 0.921 335 R CB 0.000 30.310 30.300 0.017 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535