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 1ar6_1_2 DATA FIRST_RESID 5 DATA SEQUENCE EACGYSDRVL QLTLGNSTIT TQEAANSVVA YGRWPEYLRD SEANPVDQPT DATA SEQUENCE EPDVAACRFY TLDTVSWTKE SRGWWWKLPD ALRDMGLFGQ NMYYHYLGRS DATA SEQUENCE GYTVHVQCNA SKFHQGALGV FAVPEMCLAG DSNTTTMHTS YQNANPGEKG DATA SEQUENCE GTFTGTFTPD NNQTSPARRF CPVDYLLGNG TLLGNAFVFP HQIINLRTNN DATA SEQUENCE CATLVLPYVN SLSIDSMVKH NNWGIAILPL APLNFASESS PEIPITLTIA DATA SEQUENCE PMCCEFNGLR NITLPRLQ 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.618 176.600 0.030 0.000 1.382 5 E CA 0.000 56.462 56.400 0.104 0.000 0.976 5 E CB 0.000 29.862 29.700 0.270 0.000 0.812 6 A N 2.548 125.381 122.820 0.022 0.000 2.234 6 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 6 A C 1.567 179.126 177.584 -0.042 0.000 1.167 6 A CA 1.215 53.246 52.037 -0.008 0.000 0.698 6 A CB -0.537 18.465 19.000 0.004 0.000 0.779 6 A HN 0.614 nan 8.150 nan 0.000 0.475 7 C N -0.612 118.649 119.300 -0.065 0.000 2.492 7 C HA 0.496 4.956 4.460 -0.000 0.000 0.317 7 C C 1.890 176.632 174.990 -0.414 0.000 1.347 7 C CA 0.366 59.279 59.018 -0.175 0.000 1.759 7 C CB -1.985 25.700 27.740 -0.092 0.000 2.127 7 C HN 1.167 nan 8.230 nan 0.000 0.579 8 G N 0.634 109.268 108.800 -0.276 0.000 2.245 8 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.264 8 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.264 8 G C -0.024 174.724 174.900 -0.253 0.000 0.985 8 G CA 0.439 45.374 45.100 -0.274 0.000 0.625 8 G HN 0.586 nan 8.290 nan 0.000 0.536 9 Y N 1.641 121.938 120.300 -0.006 0.000 2.632 9 Y HA 0.473 5.023 4.550 -0.000 0.000 0.329 9 Y C 0.952 176.849 175.900 -0.005 0.000 1.174 9 Y CA 0.401 58.497 58.100 -0.006 0.000 1.469 9 Y CB 0.967 39.423 38.460 -0.007 0.000 1.242 9 Y HN 0.228 nan 8.280 nan 0.000 0.540 10 S N 1.277 117.068 115.700 0.152 0.000 2.526 10 S HA 0.244 4.714 4.470 -0.000 0.000 0.293 10 S C 0.549 175.190 174.600 0.068 0.000 1.092 10 S CA -0.827 57.422 58.200 0.081 0.000 0.980 10 S CB 1.227 64.453 63.200 0.044 0.000 1.048 10 S HN 0.707 nan 8.310 nan 0.000 0.483 11 D N 2.068 122.496 120.400 0.048 0.000 2.265 11 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 11 D C 1.693 178.011 176.300 0.029 0.000 0.977 11 D CA 1.258 55.279 54.000 0.034 0.000 0.871 11 D CB 0.230 41.046 40.800 0.026 0.000 0.925 11 D HN 0.561 nan 8.370 nan 0.000 0.485 12 R N -1.063 119.454 120.500 0.028 0.000 2.254 12 R HA 0.173 4.513 4.340 -0.000 0.000 0.195 12 R C -0.071 176.244 176.300 0.024 0.000 0.957 12 R CA 0.137 56.250 56.100 0.023 0.000 1.024 12 R CB 1.113 31.423 30.300 0.017 0.000 0.952 12 R HN -0.020 nan 8.270 nan 0.000 0.484 13 V N 2.934 122.867 119.914 0.032 0.000 2.350 13 V HA 0.385 4.505 4.120 -0.000 0.000 0.285 13 V C -0.457 175.660 176.094 0.038 0.000 1.014 13 V CA -0.536 61.783 62.300 0.031 0.000 0.831 13 V CB 1.406 33.249 31.823 0.033 0.000 1.000 13 V HN 0.094 nan 8.190 nan 0.000 0.433 14 L N 3.920 125.154 121.223 0.017 0.000 2.354 14 L HA 0.713 5.053 4.340 -0.000 0.000 0.264 14 L C -0.586 176.272 176.870 -0.021 0.000 1.008 14 L CA -0.647 54.196 54.840 0.005 0.000 0.819 14 L CB 2.437 44.493 42.059 -0.004 0.000 1.339 14 L HN 0.575 nan 8.230 nan 0.000 0.420 15 Q N 2.191 121.981 119.800 -0.016 0.000 2.321 15 Q HA 0.644 4.984 4.340 -0.000 0.000 0.270 15 Q C -1.955 174.035 176.000 -0.016 0.000 1.032 15 Q CA -0.587 55.198 55.803 -0.030 0.000 0.784 15 Q CB 2.171 30.905 28.738 -0.007 0.000 1.264 15 Q HN 0.574 nan 8.270 nan 0.000 0.448 16 L N 2.884 124.089 121.223 -0.030 0.000 2.333 16 L HA 0.632 4.972 4.340 -0.000 0.000 0.280 16 L C -0.680 176.288 176.870 0.164 0.000 1.004 16 L CA -0.724 54.160 54.840 0.073 0.000 0.820 16 L CB 2.146 44.264 42.059 0.099 0.000 1.247 16 L HN 0.605 nan 8.230 nan 0.000 0.416 17 T N 4.461 119.108 114.554 0.154 0.000 2.881 17 T HA 0.644 4.994 4.350 -0.000 0.000 0.291 17 T C -0.521 174.214 174.700 0.058 0.000 0.990 17 T CA -0.370 61.806 62.100 0.128 0.000 0.976 17 T CB 1.490 70.393 68.868 0.058 0.000 0.970 17 T HN 0.304 nan 8.240 nan 0.000 0.438 18 L N 2.789 124.010 121.223 -0.002 0.000 2.406 18 L HA 0.638 4.978 4.340 -0.000 0.000 0.272 18 L C 1.036 177.829 176.870 -0.128 0.000 0.980 18 L CA -0.379 54.366 54.840 -0.159 0.000 0.831 18 L CB 1.594 43.364 42.059 -0.481 0.000 1.253 18 L HN 0.940 nan 8.230 nan 0.000 0.406 19 G N 3.342 112.092 108.800 -0.083 0.000 2.622 19 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.307 19 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.307 19 G C 0.415 175.296 174.900 -0.032 0.000 1.226 19 G CA 0.674 45.738 45.100 -0.059 0.000 0.997 19 G HN 0.944 nan 8.290 nan 0.000 0.551 20 N N 1.069 119.751 118.700 -0.031 0.000 2.322 20 N HA 0.344 5.084 4.740 -0.000 0.000 0.216 20 N C 0.327 175.839 175.510 0.003 0.000 1.144 20 N CA 0.905 53.949 53.050 -0.010 0.000 0.830 20 N CB 0.143 38.625 38.487 -0.008 0.000 1.034 20 N HN 1.235 nan 8.380 nan 0.000 0.484 21 S N -1.721 113.993 115.700 0.023 0.000 2.521 21 S HA 0.659 5.129 4.470 -0.000 0.000 0.295 21 S C -0.642 174.056 174.600 0.164 0.000 1.098 21 S CA -0.633 57.622 58.200 0.092 0.000 0.999 21 S CB 1.891 65.182 63.200 0.151 0.000 1.034 21 S HN 0.031 nan 8.310 nan 0.000 0.483 22 T N 3.122 117.729 114.554 0.089 0.000 2.841 22 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 22 T C -0.577 174.062 174.700 -0.101 0.000 1.000 22 T CA -0.476 61.646 62.100 0.036 0.000 0.977 22 T CB 0.698 69.570 68.868 0.006 0.000 0.979 22 T HN 0.664 nan 8.240 nan 0.000 0.446 23 I N 3.252 123.687 120.570 -0.225 0.000 2.404 23 I HA 0.451 4.621 4.170 -0.000 0.000 0.293 23 I C 0.601 176.576 176.117 -0.236 0.000 0.992 23 I CA -0.731 60.349 61.300 -0.367 0.000 1.149 23 I CB 2.011 39.549 38.000 -0.770 0.000 1.315 23 I HN 0.657 nan 8.210 nan 0.000 0.446 24 T N 0.986 115.440 114.554 -0.168 0.000 2.918 24 T HA 0.646 4.996 4.350 -0.000 0.000 0.286 24 T C -0.433 174.217 174.700 -0.084 0.000 1.026 24 T CA -0.706 61.331 62.100 -0.105 0.000 1.031 24 T CB 2.132 70.966 68.868 -0.057 0.000 1.046 24 T HN 0.582 nan 8.240 nan 0.000 0.479 25 T N 0.690 115.215 114.554 -0.048 0.000 2.956 25 T HA 0.390 4.740 4.350 -0.000 0.000 0.312 25 T C -0.249 174.452 174.700 0.001 0.000 1.151 25 T CA -0.600 61.498 62.100 -0.004 0.000 1.024 25 T CB 1.976 70.870 68.868 0.044 0.000 1.140 25 T HN 0.720 nan 8.240 nan 0.000 0.473 26 Q N 1.572 121.374 119.800 0.003 0.000 2.217 26 Q HA 0.257 4.597 4.340 -0.000 0.000 0.217 26 Q C -0.158 175.845 176.000 0.006 0.000 0.844 26 Q CA 0.109 55.914 55.803 0.003 0.000 0.957 26 Q CB 1.112 29.848 28.738 -0.002 0.000 1.127 26 Q HN 0.672 nan 8.270 nan 0.000 0.503 27 E N 0.810 121.015 120.200 0.008 0.000 4.170 27 E HA 0.347 4.697 4.350 -0.000 0.000 0.215 27 E C -1.021 175.584 176.600 0.010 0.000 1.119 27 E CA -0.301 56.103 56.400 0.006 0.000 1.396 27 E CB 1.264 30.963 29.700 -0.000 0.000 1.182 27 E HN 0.146 nan 8.360 nan 0.000 0.438 28 A N 0.785 123.616 122.820 0.018 0.000 2.287 28 A HA 0.705 5.025 4.320 -0.000 0.000 0.273 28 A C 0.406 177.997 177.584 0.013 0.000 1.091 28 A CA -0.202 51.848 52.037 0.021 0.000 0.817 28 A CB 0.708 19.729 19.000 0.034 0.000 1.069 28 A HN 0.351 nan 8.150 nan 0.000 0.492 29 A N 2.170 124.994 122.820 0.007 0.000 3.215 29 A HA 0.538 4.858 4.320 -0.000 0.000 0.320 29 A C 0.464 178.049 177.584 0.003 0.000 1.084 29 A CA -0.237 51.803 52.037 0.005 0.000 0.969 29 A CB -0.891 18.109 19.000 0.001 0.000 1.064 29 A HN 1.164 nan 8.150 nan 0.000 0.513 30 N N 0.112 118.818 118.700 0.011 0.000 6.260 30 N HA -0.199 4.541 4.740 -0.000 0.000 0.382 30 N C -0.102 175.416 175.510 0.012 0.000 0.928 30 N CA 1.433 54.491 53.050 0.013 0.000 1.195 30 N CB -0.727 37.765 38.487 0.009 0.000 0.819 30 N HN 1.223 nan 8.380 nan 0.000 0.400 31 S N -1.457 114.252 115.700 0.015 0.000 2.595 31 S HA 0.755 5.225 4.470 -0.000 0.000 0.281 31 S C -0.730 173.866 174.600 -0.006 0.000 1.117 31 S CA -0.773 57.432 58.200 0.009 0.000 0.873 31 S CB 2.226 65.449 63.200 0.038 0.000 1.108 31 S HN 0.497 nan 8.310 nan 0.000 0.477 32 V N 1.518 121.405 119.914 -0.046 0.000 2.483 32 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 32 V C -0.707 175.337 176.094 -0.083 0.000 1.035 32 V CA -0.620 61.636 62.300 -0.073 0.000 0.896 32 V CB 1.758 33.501 31.823 -0.134 0.000 0.986 32 V HN 0.815 nan 8.190 nan 0.000 0.447 33 V N 4.379 124.265 119.914 -0.046 0.000 2.313 33 V HA 0.528 4.648 4.120 -0.000 0.000 0.278 33 V C 0.589 176.637 176.094 -0.076 0.000 1.017 33 V CA -0.825 61.437 62.300 -0.063 0.000 0.823 33 V CB 1.385 33.267 31.823 0.097 0.000 1.010 33 V HN 1.002 nan 8.190 nan 0.000 0.443 34 A N 4.420 127.142 122.820 -0.164 0.000 2.561 34 A HA 0.340 4.660 4.320 -0.000 0.000 0.251 34 A C 0.410 177.967 177.584 -0.044 0.000 1.062 34 A CA 0.322 52.221 52.037 -0.229 0.000 0.761 34 A CB -0.809 18.032 19.000 -0.265 0.000 0.986 34 A HN 1.112 nan 8.150 nan 0.000 0.510 35 Y N 0.465 120.841 120.300 0.126 0.000 4.324 35 Y HA -0.288 4.262 4.550 -0.000 0.000 0.224 35 Y C 1.723 177.682 175.900 0.098 0.000 1.113 35 Y CA 1.433 59.604 58.100 0.119 0.000 1.887 35 Y CB -1.862 36.681 38.460 0.139 0.000 1.602 35 Y HN 2.112 nan 8.280 nan 0.000 0.654 36 G N -0.758 108.148 108.800 0.176 0.000 2.175 36 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.265 36 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.265 36 G C 0.332 175.343 174.900 0.184 0.000 0.979 36 G CA 0.333 45.527 45.100 0.158 0.000 0.663 36 G HN 0.350 nan 8.290 nan 0.000 0.533 37 R N -0.348 120.271 120.500 0.199 0.000 2.229 37 R HA 0.231 4.571 4.340 -0.000 0.000 0.332 37 R C 0.094 176.499 176.300 0.175 0.000 0.989 37 R CA -0.827 55.392 56.100 0.198 0.000 0.842 37 R CB 0.776 31.195 30.300 0.199 0.000 1.119 37 R HN 0.358 nan 8.270 nan 0.000 0.456 38 W N 5.670 126.997 121.300 0.044 0.000 2.202 38 W HA 0.187 4.847 4.660 0.000 0.000 0.332 38 W C -2.036 174.488 176.519 0.008 0.000 1.263 38 W CA -1.651 55.702 57.345 0.014 0.000 1.223 38 W CB 0.808 30.268 29.460 0.000 0.000 1.128 38 W HN 0.330 nan 8.180 nan 0.000 0.573 39 P HA -0.056 nan 4.420 nan 0.000 0.265 39 P C -0.998 176.316 177.300 0.023 0.000 1.187 39 P CA 0.810 63.833 63.100 -0.128 0.000 0.766 39 P CB 0.550 32.077 31.700 -0.289 0.000 0.820 40 E N 0.900 121.076 120.200 -0.041 0.000 2.408 40 E HA 0.366 4.716 4.350 -0.000 0.000 0.275 40 E C -1.111 175.397 176.600 -0.153 0.000 0.935 40 E CA -0.958 55.431 56.400 -0.018 0.000 0.775 40 E CB 0.750 30.495 29.700 0.075 0.000 1.277 40 E HN 0.209 nan 8.360 nan 0.000 0.455 41 Y N 0.537 120.833 120.300 -0.007 0.000 2.314 41 Y HA 0.156 4.706 4.550 -0.000 0.000 0.334 41 Y C 0.564 176.439 175.900 -0.042 0.000 1.266 41 Y CA -0.614 57.457 58.100 -0.048 0.000 1.391 41 Y CB 0.585 39.018 38.460 -0.045 0.000 1.306 41 Y HN 0.451 nan 8.280 nan 0.000 0.558 42 L N 3.935 125.220 121.223 0.104 0.000 2.562 42 L HA 0.102 4.442 4.340 -0.000 0.000 0.271 42 L C -0.111 176.795 176.870 0.061 0.000 1.167 42 L CA -0.020 54.848 54.840 0.046 0.000 0.917 42 L CB -0.229 41.824 42.059 -0.012 0.000 1.187 42 L HN 0.529 nan 8.230 nan 0.000 0.482 43 R N 3.776 124.308 120.500 0.053 0.000 2.594 43 R HA 0.070 4.410 4.340 -0.000 0.000 0.272 43 R C 0.738 177.054 176.300 0.027 0.000 1.074 43 R CA -0.462 55.663 56.100 0.042 0.000 1.105 43 R CB 0.332 30.657 30.300 0.041 0.000 1.008 43 R HN 0.610 nan 8.270 nan 0.000 0.472 44 D N 0.670 121.081 120.400 0.019 0.000 2.149 44 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 44 D C 1.706 178.015 176.300 0.015 0.000 0.990 44 D CA 1.994 56.002 54.000 0.013 0.000 0.839 44 D CB -0.202 40.603 40.800 0.009 0.000 0.948 44 D HN 0.570 nan 8.370 nan 0.000 0.460 45 S N -0.095 115.616 115.700 0.018 0.000 2.474 45 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 45 S C 1.466 176.078 174.600 0.020 0.000 0.997 45 S CA 0.601 58.812 58.200 0.018 0.000 0.949 45 S CB -0.136 63.075 63.200 0.018 0.000 0.766 45 S HN 0.302 nan 8.310 nan 0.000 0.517 46 E N 0.834 121.048 120.200 0.023 0.000 2.526 46 E HA 0.439 4.789 4.350 -0.000 0.000 0.208 46 E C 0.577 177.190 176.600 0.022 0.000 0.997 46 E CA -0.054 56.361 56.400 0.025 0.000 0.961 46 E CB 0.633 30.353 29.700 0.033 0.000 1.030 46 E HN 0.618 nan 8.360 nan 0.000 0.483 47 A N 1.412 124.242 122.820 0.017 0.000 2.448 47 A HA 0.025 4.345 4.320 -0.000 0.000 0.239 47 A C 0.645 178.237 177.584 0.014 0.000 1.080 47 A CA 0.383 52.427 52.037 0.011 0.000 0.779 47 A CB 0.335 19.340 19.000 0.009 0.000 1.026 47 A HN 0.288 nan 8.150 nan 0.000 0.499 48 N N -0.380 118.326 118.700 0.010 0.000 2.995 48 N HA 0.114 4.854 4.740 -0.000 0.000 0.254 48 N C -2.071 173.453 175.510 0.024 0.000 0.967 48 N CA -0.163 52.898 53.050 0.018 0.000 1.054 48 N CB 0.139 38.637 38.487 0.018 0.000 1.615 48 N HN 0.521 nan 8.380 nan 0.000 0.766 49 P HA 0.052 nan 4.420 nan 0.000 0.267 49 P C 0.898 178.220 177.300 0.037 0.000 1.205 49 P CA 0.104 63.229 63.100 0.041 0.000 0.765 49 P CB 1.283 33.006 31.700 0.039 0.000 0.828 50 V N -0.399 119.541 119.914 0.044 0.000 3.235 50 V HA -0.006 4.114 4.120 -0.000 0.000 0.259 50 V C 0.672 176.787 176.094 0.036 0.000 1.133 50 V CA 0.350 62.671 62.300 0.035 0.000 1.128 50 V CB -1.070 30.772 31.823 0.033 0.000 0.757 50 V HN 0.537 nan 8.190 nan 0.000 0.469 51 D N 0.634 121.064 120.400 0.050 0.000 2.423 51 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 51 D C 0.165 176.492 176.300 0.045 0.000 1.142 51 D CA -0.259 53.773 54.000 0.053 0.000 0.884 51 D CB 0.560 41.407 40.800 0.077 0.000 1.199 51 D HN 0.220 nan 8.370 nan 0.000 0.438 52 Q N 1.586 121.409 119.800 0.039 0.000 2.339 52 Q HA 0.058 4.398 4.340 -0.000 0.000 0.308 52 Q C -2.003 174.022 176.000 0.041 0.000 1.097 52 Q CA -0.701 55.120 55.803 0.030 0.000 1.007 52 Q CB 0.193 28.947 28.738 0.027 0.000 1.051 52 Q HN 0.405 nan 8.270 nan 0.000 0.381 53 P HA 0.086 nan 4.420 nan 0.000 0.272 53 P C -0.683 176.637 177.300 0.033 0.000 1.230 53 P CA -0.148 62.962 63.100 0.016 0.000 0.788 53 P CB 0.548 32.238 31.700 -0.017 0.000 0.949 54 T N 1.955 116.537 114.554 0.046 0.000 2.767 54 T HA 0.259 4.609 4.350 -0.000 0.000 0.288 54 T C -0.136 174.638 174.700 0.123 0.000 0.963 54 T CA -0.330 61.823 62.100 0.089 0.000 1.019 54 T CB 0.174 69.112 68.868 0.117 0.000 0.923 54 T HN 0.320 nan 8.240 nan 0.000 0.468 55 E N 3.900 124.161 120.200 0.102 0.000 2.255 55 E HA 0.214 4.564 4.350 -0.000 0.000 0.245 55 E C -1.755 174.940 176.600 0.157 0.000 0.909 55 E CA -1.906 54.583 56.400 0.147 0.000 0.747 55 E CB 1.320 31.039 29.700 0.032 0.000 1.215 55 E HN 0.351 nan 8.360 nan 0.000 0.424 56 P HA -0.105 nan 4.420 nan 0.000 0.230 56 P C 0.301 177.686 177.300 0.142 0.000 1.158 56 P CA 0.660 63.860 63.100 0.165 0.000 0.769 56 P CB 0.250 32.066 31.700 0.193 0.000 0.807 57 D N -0.303 120.195 120.400 0.163 0.000 3.740 57 D HA -0.277 4.363 4.640 -0.000 0.000 0.147 57 D C 1.225 177.580 176.300 0.091 0.000 0.885 57 D CA 2.947 57.025 54.000 0.130 0.000 1.051 57 D CB -1.080 39.773 40.800 0.088 0.000 0.480 57 D HN -0.027 nan 8.370 nan 0.000 0.469 58 V N -2.037 117.910 119.914 0.055 0.000 2.759 58 V HA 0.147 4.267 4.120 -0.000 0.000 0.256 58 V C 2.424 178.541 176.094 0.038 0.000 1.080 58 V CA 2.520 64.835 62.300 0.025 0.000 1.101 58 V CB -1.476 30.354 31.823 0.010 0.000 0.698 58 V HN 0.689 nan 8.190 nan 0.000 0.477 59 A N 0.407 123.271 122.820 0.072 0.000 1.978 59 A HA 0.165 4.485 4.320 -0.000 0.000 0.220 59 A C 2.312 179.998 177.584 0.169 0.000 1.170 59 A CA 2.403 54.500 52.037 0.100 0.000 0.636 59 A CB -0.554 18.505 19.000 0.099 0.000 0.810 59 A HN 1.021 nan 8.150 nan 0.000 0.448 60 A N -2.545 120.397 122.820 0.204 0.000 2.138 60 A HA 0.281 4.601 4.320 -0.000 0.000 0.203 60 A C 0.836 178.559 177.584 0.232 0.000 1.286 60 A CA 0.485 52.730 52.037 0.348 0.000 0.929 60 A CB -0.087 19.193 19.000 0.466 0.000 0.975 60 A HN 0.441 nan 8.150 nan 0.000 0.480 61 C N 2.801 122.150 119.300 0.082 0.000 2.298 61 C HA 0.616 5.076 4.460 -0.000 0.000 0.451 61 C C 0.620 175.495 174.990 -0.192 0.000 1.028 61 C CA -0.635 58.348 59.018 -0.059 0.000 1.324 61 C CB -2.356 25.357 27.740 -0.045 0.000 1.534 61 C HN 0.580 nan 8.230 nan 0.000 0.528 62 R N -0.430 119.881 120.500 -0.314 0.000 2.734 62 R HA 0.578 4.918 4.340 -0.000 0.000 0.271 62 R C -1.451 174.473 176.300 -0.627 0.000 1.021 62 R CA -0.818 55.003 56.100 -0.465 0.000 0.893 62 R CB 0.599 30.673 30.300 -0.376 0.000 1.244 62 R HN 0.072 nan 8.270 nan 0.000 0.464 63 F N 1.967 121.718 119.950 -0.332 0.000 2.494 63 F HA 0.236 4.763 4.527 -0.000 0.000 0.369 63 F C -0.382 175.207 175.800 -0.353 0.000 1.098 63 F CA 0.196 58.032 58.000 -0.274 0.000 1.154 63 F CB 0.133 39.035 39.000 -0.163 0.000 1.103 63 F HN 0.288 nan 8.300 nan 0.000 0.549 64 Y N 1.295 121.673 120.300 0.130 0.000 2.328 64 Y HA 0.333 4.883 4.550 -0.000 0.000 0.337 64 Y C 0.608 176.525 175.900 0.028 0.000 1.008 64 Y CA -0.933 57.203 58.100 0.061 0.000 1.129 64 Y CB 1.059 39.531 38.460 0.019 0.000 1.185 64 Y HN 0.361 nan 8.280 nan 0.000 0.476 65 T N 5.671 120.317 114.554 0.152 0.000 2.728 65 T HA 0.416 4.766 4.350 -0.000 0.000 0.296 65 T C 0.334 175.049 174.700 0.025 0.000 0.940 65 T CA -0.634 61.493 62.100 0.045 0.000 1.013 65 T CB -0.045 68.831 68.868 0.012 0.000 0.912 65 T HN 0.368 nan 8.240 nan 0.000 0.484 66 L N 1.921 123.118 121.223 -0.042 0.000 2.479 66 L HA 0.366 4.706 4.340 -0.000 0.000 0.248 66 L C 0.635 177.492 176.870 -0.022 0.000 1.205 66 L CA -1.067 53.746 54.840 -0.045 0.000 0.817 66 L CB 0.245 42.222 42.059 -0.137 0.000 1.162 66 L HN 0.451 nan 8.230 nan 0.000 0.486 67 D N 0.646 121.060 120.400 0.023 0.000 2.458 67 D HA 0.054 4.694 4.640 -0.000 0.000 0.243 67 D C -0.053 176.260 176.300 0.021 0.000 1.146 67 D CA 0.281 54.301 54.000 0.032 0.000 0.877 67 D CB 0.807 41.642 40.800 0.058 0.000 1.176 67 D HN 0.427 nan 8.370 nan 0.000 0.461 68 T N 1.617 116.169 114.554 -0.003 0.000 2.888 68 T HA 0.274 4.624 4.350 -0.000 0.000 0.301 68 T C 0.699 175.396 174.700 -0.006 0.000 1.001 68 T CA -0.575 61.508 62.100 -0.028 0.000 1.147 68 T CB 0.649 69.499 68.868 -0.031 0.000 0.931 68 T HN 0.219 nan 8.240 nan 0.000 0.541 69 V N 1.035 120.920 119.914 -0.048 0.000 3.211 69 V HA 0.855 4.975 4.120 -0.000 0.000 0.319 69 V C 0.138 176.226 176.094 -0.010 0.000 1.096 69 V CA -0.957 61.327 62.300 -0.027 0.000 1.029 69 V CB 1.920 33.654 31.823 -0.150 0.000 1.137 69 V HN 0.731 nan 8.190 nan 0.000 0.453 70 S N 1.305 117.086 115.700 0.134 0.000 2.498 70 S HA 0.465 4.935 4.470 -0.000 0.000 0.317 70 S C -1.272 173.599 174.600 0.452 0.000 1.090 70 S CA -0.487 57.841 58.200 0.212 0.000 1.089 70 S CB 0.772 64.082 63.200 0.183 0.000 0.997 70 S HN 0.945 nan 8.310 nan 0.000 0.470 71 W N 6.196 127.623 121.300 0.211 0.000 2.331 71 W HA 0.564 5.224 4.660 -0.000 0.000 0.306 71 W C 0.067 176.736 176.519 0.250 0.000 1.162 71 W CA -0.669 56.897 57.345 0.368 0.000 1.232 71 W CB 0.556 30.179 29.460 0.271 0.000 1.235 71 W HN 0.763 nan 8.180 nan 0.000 0.479 72 T N 2.366 117.223 114.554 0.505 0.000 2.831 72 T HA 0.360 4.710 4.350 -0.000 0.000 0.287 72 T C 0.830 175.633 174.700 0.171 0.000 1.070 72 T CA -0.758 61.455 62.100 0.189 0.000 1.010 72 T CB 1.852 70.822 68.868 0.169 0.000 1.264 72 T HN 0.352 nan 8.240 nan 0.000 0.532 73 K N 0.449 120.897 120.400 0.080 0.000 2.211 73 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 73 K C 1.308 177.979 176.600 0.119 0.000 1.047 73 K CA 1.242 57.581 56.287 0.086 0.000 0.935 73 K CB -0.031 32.499 32.500 0.050 0.000 0.728 73 K HN 0.649 nan 8.250 nan 0.000 0.452 74 E N 0.207 120.478 120.200 0.118 0.000 2.474 74 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 74 E C 0.047 176.697 176.600 0.084 0.000 1.039 74 E CA -0.021 56.434 56.400 0.092 0.000 0.881 74 E CB 0.081 29.821 29.700 0.068 0.000 0.970 74 E HN -0.097 nan 8.360 nan 0.000 0.486 75 S N 2.435 118.221 115.700 0.142 0.000 2.498 75 S HA 0.128 4.598 4.470 -0.000 0.000 0.281 75 S C 1.101 175.635 174.600 -0.110 0.000 1.265 75 S CA -0.324 57.877 58.200 0.003 0.000 1.071 75 S CB 0.848 64.129 63.200 0.135 0.000 0.894 75 S HN 0.097 nan 8.310 nan 0.000 0.491 76 R N 1.836 122.203 120.500 -0.222 0.000 2.254 76 R HA 0.303 4.643 4.340 -0.000 0.000 0.195 76 R C 1.132 177.282 176.300 -0.251 0.000 0.957 76 R CA 0.362 56.372 56.100 -0.150 0.000 1.024 76 R CB -0.459 29.819 30.300 -0.037 0.000 0.952 76 R HN 0.847 nan 8.270 nan 0.000 0.484 77 G N -0.351 108.083 108.800 -0.610 0.000 2.326 77 G HA2 0.088 4.048 3.960 -0.000 0.000 0.413 77 G HA3 0.088 4.048 3.960 -0.000 0.000 0.413 77 G C -1.664 173.010 174.900 -0.376 0.000 1.444 77 G CA -1.021 43.819 45.100 -0.433 0.000 1.002 77 G HN 0.020 nan 8.290 nan 0.000 0.649 78 W N 0.100 121.571 121.300 0.286 0.000 2.950 78 W HA 0.750 5.410 4.660 -0.000 0.000 0.340 78 W C -0.390 176.154 176.519 0.041 0.000 1.139 78 W CA -1.224 56.082 57.345 -0.065 0.000 1.188 78 W CB 2.181 31.469 29.460 -0.286 0.000 1.426 78 W HN 0.887 nan 8.180 nan 0.000 0.531 79 W N 1.014 122.135 121.300 -0.297 0.000 3.107 79 W HA 0.681 5.341 4.660 -0.000 0.000 0.331 79 W C -1.776 174.475 176.519 -0.447 0.000 1.204 79 W CA -1.652 55.586 57.345 -0.178 0.000 1.184 79 W CB 1.201 30.524 29.460 -0.229 0.000 1.421 79 W HN 0.420 nan 8.180 nan 0.000 0.544 80 W N 1.508 123.030 121.300 0.370 0.000 3.083 80 W HA 0.389 5.049 4.660 0.000 0.000 0.333 80 W C -0.588 176.091 176.519 0.266 0.000 1.217 80 W CA -0.992 56.484 57.345 0.218 0.000 1.170 80 W CB 2.602 32.093 29.460 0.052 0.000 1.437 80 W HN 0.032 nan 8.180 nan 0.000 0.557 81 K N 2.048 122.705 120.400 0.429 0.000 2.259 81 K HA 0.704 5.024 4.320 -0.000 0.000 0.249 81 K C -0.911 175.776 176.600 0.145 0.000 0.942 81 K CA -1.052 55.392 56.287 0.262 0.000 0.816 81 K CB 2.286 34.929 32.500 0.238 0.000 1.155 81 K HN 0.395 nan 8.250 nan 0.000 0.428 82 L N 3.446 124.711 121.223 0.071 0.000 2.362 82 L HA 0.373 4.713 4.340 -0.000 0.000 0.275 82 L C -1.490 175.450 176.870 0.117 0.000 0.998 82 L CA -1.791 53.019 54.840 -0.051 0.000 0.820 82 L CB 2.571 44.359 42.059 -0.451 0.000 1.270 82 L HN 0.366 nan 8.230 nan 0.000 0.415 83 P HA -0.087 nan 4.420 nan 0.000 0.245 83 P C 0.688 178.106 177.300 0.198 0.000 1.212 83 P CA 0.506 63.766 63.100 0.266 0.000 0.774 83 P CB 0.438 32.457 31.700 0.532 0.000 0.999 84 D N 1.912 122.403 120.400 0.152 0.000 2.154 84 D HA -0.230 4.410 4.640 -0.000 0.000 0.190 84 D C 2.056 178.443 176.300 0.145 0.000 1.003 84 D CA 2.132 56.218 54.000 0.144 0.000 0.849 84 D CB -0.690 40.190 40.800 0.133 0.000 0.942 84 D HN 0.072 nan 8.370 nan 0.000 0.446 85 A N -0.421 122.482 122.820 0.138 0.000 2.076 85 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 85 A C 2.179 179.798 177.584 0.059 0.000 1.160 85 A CA 1.125 53.239 52.037 0.128 0.000 0.653 85 A CB -0.533 18.530 19.000 0.106 0.000 0.801 85 A HN 0.451 nan 8.150 nan 0.000 0.455 86 L N -0.789 120.470 121.223 0.059 0.000 2.640 86 L HA 0.059 4.399 4.340 -0.000 0.000 0.230 86 L C 2.301 179.285 176.870 0.191 0.000 1.123 86 L CA 0.395 55.257 54.840 0.036 0.000 0.900 86 L CB -0.252 41.731 42.059 -0.127 0.000 1.146 86 L HN 0.545 nan 8.230 nan 0.000 0.484 87 R N -0.143 120.475 120.500 0.196 0.000 2.170 87 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 87 R C 0.262 176.694 176.300 0.221 0.000 1.145 87 R CA 1.621 57.823 56.100 0.170 0.000 0.984 87 R CB -0.347 30.077 30.300 0.208 0.000 0.869 87 R HN 0.300 nan 8.270 nan 0.000 0.455 88 D N 0.206 120.698 120.400 0.153 0.000 2.463 88 D HA 0.137 4.777 4.640 -0.000 0.000 0.224 88 D C -0.199 176.115 176.300 0.023 0.000 1.174 88 D CA 0.016 54.085 54.000 0.115 0.000 0.829 88 D CB 0.465 41.325 40.800 0.100 0.000 0.993 88 D HN 0.152 nan 8.370 nan 0.000 0.497 89 M N 0.956 120.510 119.600 -0.075 0.000 2.094 89 M HA 0.255 4.735 4.480 -0.000 0.000 0.348 89 M C 1.383 177.503 176.300 -0.300 0.000 1.267 89 M CA -0.169 54.907 55.300 -0.374 0.000 1.125 89 M CB 0.321 32.363 32.600 -0.930 0.000 1.527 89 M HN 0.081 nan 8.290 nan 0.000 0.447 90 G N 3.726 112.510 108.800 -0.026 0.000 2.660 90 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.338 90 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.338 90 G C 0.838 175.827 174.900 0.148 0.000 1.336 90 G CA 0.364 45.556 45.100 0.153 0.000 0.990 90 G HN 0.700 nan 8.290 nan 0.000 0.537 91 L N 0.074 121.423 121.223 0.210 0.000 2.465 91 L HA 0.162 4.502 4.340 -0.000 0.000 0.224 91 L C 2.479 179.433 176.870 0.141 0.000 1.145 91 L CA 0.901 55.832 54.840 0.150 0.000 0.834 91 L CB -0.333 41.810 42.059 0.140 0.000 0.944 91 L HN 0.478 nan 8.230 nan 0.000 0.451 92 F N 0.814 120.817 119.950 0.088 0.000 2.084 92 F HA -0.081 4.446 4.527 -0.000 0.000 0.296 92 F C 2.253 178.036 175.800 -0.028 0.000 1.111 92 F CA 1.621 59.660 58.000 0.065 0.000 1.224 92 F CB -0.603 38.449 39.000 0.087 0.000 0.991 92 F HN -0.012 nan 8.300 nan 0.000 0.471 93 G N -0.056 108.740 108.800 -0.008 0.000 2.440 93 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 93 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 93 G C 1.486 176.354 174.900 -0.052 0.000 1.154 93 G CA 0.765 45.821 45.100 -0.072 0.000 0.767 93 G HN 0.346 nan 8.290 nan 0.000 0.552 94 Q N 0.662 120.476 119.800 0.025 0.000 2.061 94 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 94 Q C 2.494 178.522 176.000 0.048 0.000 0.984 94 Q CA 0.995 56.866 55.803 0.114 0.000 0.846 94 Q CB -0.601 28.213 28.738 0.126 0.000 0.902 94 Q HN 0.438 nan 8.270 nan 0.000 0.421 95 N N 0.416 118.982 118.700 -0.224 0.000 2.166 95 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 95 N C 1.781 176.810 175.510 -0.801 0.000 1.019 95 N CA 0.976 53.711 53.050 -0.525 0.000 0.856 95 N CB -0.189 37.781 38.487 -0.862 0.000 0.993 95 N HN 0.289 nan 8.380 nan 0.000 0.426 96 M N -0.285 118.819 119.600 -0.828 0.000 2.067 96 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 96 M C 1.385 177.536 176.300 -0.248 0.000 1.069 96 M CA 1.657 56.628 55.300 -0.549 0.000 1.117 96 M CB -0.190 31.995 32.600 -0.692 0.000 1.334 96 M HN 0.011 nan 8.290 nan 0.000 0.407 97 Y N -1.085 119.154 120.300 -0.102 0.000 2.509 97 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 97 Y C 1.627 177.439 175.900 -0.146 0.000 1.133 97 Y CA 0.979 59.025 58.100 -0.090 0.000 1.283 97 Y CB -0.587 37.793 38.460 -0.134 0.000 1.001 97 Y HN 0.317 nan 8.280 nan 0.000 0.555 98 Y N -1.338 118.972 120.300 0.017 0.000 2.561 98 Y HA -0.015 4.535 4.550 0.000 0.000 0.291 98 Y C 0.266 176.049 175.900 -0.194 0.000 1.141 98 Y CA 0.474 58.505 58.100 -0.114 0.000 1.303 98 Y CB -0.176 38.141 38.460 -0.238 0.000 1.015 98 Y HN 0.074 nan 8.280 nan 0.000 0.547 99 H N -2.997 116.161 119.070 0.147 0.000 2.569 99 H HA 0.132 4.688 4.556 -0.000 0.000 0.357 99 H C 0.313 175.777 175.328 0.226 0.000 1.153 99 H CA -0.932 55.227 56.048 0.185 0.000 1.193 99 H CB 0.857 30.741 29.762 0.202 0.000 1.602 99 H HN -0.093 nan 8.280 nan 0.000 0.523 100 Y N 2.251 122.688 120.300 0.229 0.000 2.145 100 Y HA 0.003 4.553 4.550 -0.000 0.000 0.286 100 Y C -0.354 175.648 175.900 0.169 0.000 1.145 100 Y CA 1.425 59.622 58.100 0.161 0.000 1.148 100 Y CB -0.088 38.446 38.460 0.123 0.000 0.981 100 Y HN 0.408 nan 8.280 nan 0.000 0.507 101 L N -0.055 121.158 121.223 -0.018 0.000 2.334 101 L HA 0.716 5.056 4.340 -0.000 0.000 0.273 101 L C 0.062 176.928 176.870 -0.007 0.000 1.013 101 L CA -0.505 54.231 54.840 -0.173 0.000 0.816 101 L CB 2.044 43.908 42.059 -0.324 0.000 1.278 101 L HN 0.155 nan 8.230 nan 0.000 0.431 102 G N 1.294 110.025 108.800 -0.114 0.000 2.742 102 G HA2 0.696 4.656 3.960 -0.000 0.000 0.296 102 G HA3 0.696 4.656 3.960 -0.000 0.000 0.296 102 G C -1.807 172.818 174.900 -0.457 0.000 1.436 102 G CA -0.739 44.152 45.100 -0.349 0.000 0.928 102 G HN 0.664 nan 8.290 nan 0.000 0.520 103 R N -0.772 119.292 120.500 -0.727 0.000 2.771 103 R HA 0.893 5.233 4.340 -0.000 0.000 0.274 103 R C -1.201 174.695 176.300 -0.672 0.000 0.987 103 R CA -0.994 54.566 56.100 -0.898 0.000 0.908 103 R CB 2.234 31.697 30.300 -1.395 0.000 1.213 103 R HN 0.678 nan 8.270 nan 0.000 0.468 104 S N -0.009 115.427 115.700 -0.441 0.000 2.543 104 S HA 0.621 5.091 4.470 -0.000 0.000 0.274 104 S C -0.952 173.418 174.600 -0.383 0.000 1.149 104 S CA -0.305 57.671 58.200 -0.373 0.000 0.866 104 S CB 1.673 64.709 63.200 -0.273 0.000 1.111 104 S HN 0.945 nan 8.310 nan 0.000 0.457 105 G N 1.346 109.830 108.800 -0.527 0.000 2.552 105 G HA2 0.760 4.720 3.960 -0.000 0.000 0.318 105 G HA3 0.760 4.720 3.960 -0.000 0.000 0.318 105 G C -1.944 172.400 174.900 -0.926 0.000 1.240 105 G CA -0.473 44.327 45.100 -0.499 0.000 1.002 105 G HN 0.591 nan 8.290 nan 0.000 0.493 106 Y N -1.857 118.296 120.300 -0.246 0.000 2.544 106 Y HA 0.439 4.989 4.550 0.000 0.000 0.342 106 Y C 0.041 175.753 175.900 -0.314 0.000 1.062 106 Y CA -0.829 57.105 58.100 -0.276 0.000 1.023 106 Y CB 2.301 40.598 38.460 -0.272 0.000 1.308 106 Y HN 0.420 nan 8.280 nan 0.000 0.457 107 T N 2.972 117.468 114.554 -0.097 0.000 2.743 107 T HA 0.477 4.827 4.350 -0.000 0.000 0.292 107 T C -0.658 174.074 174.700 0.055 0.000 0.972 107 T CA -0.533 61.531 62.100 -0.059 0.000 0.967 107 T CB 0.375 69.255 68.868 0.020 0.000 0.926 107 T HN 0.322 nan 8.240 nan 0.000 0.459 108 V N 4.613 124.508 119.914 -0.031 0.000 2.350 108 V HA 0.293 4.413 4.120 -0.000 0.000 0.276 108 V C -0.298 175.797 176.094 0.001 0.000 1.028 108 V CA -0.688 61.580 62.300 -0.053 0.000 0.860 108 V CB 0.654 32.372 31.823 -0.175 0.000 0.990 108 V HN 0.827 nan 8.190 nan 0.000 0.453 109 H N 3.882 122.882 119.070 -0.116 0.000 2.792 109 H HA 0.573 5.129 4.556 0.000 0.000 0.298 109 H C -0.807 174.400 175.328 -0.202 0.000 1.042 109 H CA -0.375 55.574 56.048 -0.165 0.000 1.300 109 H CB 1.367 30.993 29.762 -0.228 0.000 1.431 109 H HN 0.433 nan 8.280 nan 0.000 0.496 110 V N 5.758 125.400 119.914 -0.453 0.000 2.461 110 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 110 V C -0.089 175.694 176.094 -0.518 0.000 1.047 110 V CA -0.414 61.631 62.300 -0.426 0.000 0.955 110 V CB 1.243 32.874 31.823 -0.321 0.000 0.988 110 V HN 0.774 nan 8.190 nan 0.000 0.471 111 Q N 3.122 122.689 119.800 -0.387 0.000 2.331 111 Q HA 0.669 5.009 4.340 -0.000 0.000 0.267 111 Q C -0.869 175.020 176.000 -0.185 0.000 1.006 111 Q CA -0.293 55.332 55.803 -0.296 0.000 0.818 111 Q CB 2.213 30.819 28.738 -0.220 0.000 1.276 111 Q HN 0.778 nan 8.270 nan 0.000 0.450 112 C N 4.430 123.654 119.300 -0.126 0.000 3.140 112 C HA 0.365 4.825 4.460 -0.000 0.000 0.374 112 C C -1.394 173.583 174.990 -0.022 0.000 1.055 112 C CA -0.712 58.280 59.018 -0.044 0.000 1.315 112 C CB -0.232 27.518 27.740 0.016 0.000 1.732 112 C HN 1.008 nan 8.230 nan 0.000 0.532 113 N N 3.776 122.447 118.700 -0.049 0.000 2.477 113 N HA 0.841 5.581 4.740 -0.000 0.000 0.284 113 N C 0.015 175.443 175.510 -0.138 0.000 1.182 113 N CA 0.107 53.115 53.050 -0.070 0.000 0.949 113 N CB 2.349 40.793 38.487 -0.072 0.000 1.204 113 N HN 0.714 nan 8.380 nan 0.000 0.526 114 A N 0.514 123.218 122.820 -0.195 0.000 2.098 114 A HA 0.639 4.959 4.320 -0.000 0.000 0.179 114 A C -0.544 176.821 177.584 -0.364 0.000 1.358 114 A CA 0.514 52.284 52.037 -0.445 0.000 1.998 114 A CB -0.169 18.503 19.000 -0.546 0.000 2.323 114 A HN 1.123 nan 8.150 nan 0.000 0.955 115 S N -1.497 114.070 115.700 -0.222 0.000 2.595 115 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 115 S C -0.422 174.278 174.600 0.167 0.000 1.145 115 S CA 0.068 58.304 58.200 0.060 0.000 0.825 115 S CB 1.025 64.364 63.200 0.232 0.000 1.107 115 S HN 0.439 nan 8.310 nan 0.000 0.461 116 K N -0.132 120.359 120.400 0.152 0.000 2.519 116 K HA 0.113 4.433 4.320 -0.000 0.000 0.196 116 K C 0.123 176.595 176.600 -0.213 0.000 1.041 116 K CA 1.395 57.656 56.287 -0.044 0.000 0.954 116 K CB -0.453 31.953 32.500 -0.157 0.000 0.774 116 K HN 0.581 nan 8.250 nan 0.000 0.480 117 F N -1.022 119.053 119.950 0.209 0.000 2.695 117 F HA 0.155 4.682 4.527 0.000 0.000 0.303 117 F C 0.462 176.462 175.800 0.334 0.000 1.091 117 F CA -0.407 57.739 58.000 0.243 0.000 1.300 117 F CB 0.087 39.264 39.000 0.294 0.000 1.071 117 F HN -0.076 nan 8.300 nan 0.000 0.578 118 H N 0.550 119.814 119.070 0.324 0.000 2.495 118 H HA 0.546 5.102 4.556 -0.000 0.000 0.350 118 H C -0.035 175.356 175.328 0.106 0.000 1.202 118 H CA -0.703 55.484 56.048 0.232 0.000 1.322 118 H CB 0.784 30.565 29.762 0.033 0.000 1.544 118 H HN 0.118 nan 8.280 nan 0.000 0.565 119 Q N 0.103 120.018 119.800 0.192 0.000 2.462 119 Q HA 0.701 5.041 4.340 -0.000 0.000 0.285 119 Q C -0.998 175.057 176.000 0.091 0.000 1.035 119 Q CA -1.291 54.585 55.803 0.122 0.000 0.799 119 Q CB 3.071 31.865 28.738 0.094 0.000 1.452 119 Q HN 0.909 nan 8.270 nan 0.000 0.404 120 G N -0.499 108.397 108.800 0.161 0.000 2.352 120 G HA2 0.506 4.466 3.960 -0.000 0.000 0.305 120 G HA3 0.506 4.466 3.960 -0.000 0.000 0.305 120 G C -1.970 173.190 174.900 0.434 0.000 1.537 120 G CA -0.292 44.986 45.100 0.297 0.000 0.959 120 G HN 1.065 nan 8.290 nan 0.000 0.668 121 A N 0.465 123.574 122.820 0.482 0.000 2.429 121 A HA 0.761 5.081 4.320 -0.000 0.000 0.289 121 A C -0.682 176.997 177.584 0.157 0.000 1.043 121 A CA -0.507 51.705 52.037 0.292 0.000 0.722 121 A CB 1.020 20.138 19.000 0.197 0.000 1.243 121 A HN 1.117 nan 8.150 nan 0.000 0.415 122 L N 2.606 123.822 121.223 -0.013 0.000 2.264 122 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 122 L C 0.988 177.797 176.870 -0.102 0.000 1.044 122 L CA -0.590 54.154 54.840 -0.160 0.000 0.807 122 L CB 1.718 43.576 42.059 -0.336 0.000 1.192 122 L HN 0.830 nan 8.230 nan 0.000 0.425 123 G N 3.221 111.970 108.800 -0.085 0.000 2.349 123 G HA2 0.442 4.402 3.960 -0.000 0.000 0.281 123 G HA3 0.442 4.402 3.960 -0.000 0.000 0.281 123 G C -0.418 174.128 174.900 -0.591 0.000 1.182 123 G CA -0.233 44.662 45.100 -0.341 0.000 0.899 123 G HN 0.338 nan 8.290 nan 0.000 0.455 124 V N 3.602 123.095 119.914 -0.702 0.000 2.334 124 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 124 V C -0.777 174.976 176.094 -0.568 0.000 1.016 124 V CA -0.626 61.403 62.300 -0.451 0.000 0.832 124 V CB 0.314 31.988 31.823 -0.249 0.000 0.999 124 V HN 0.547 nan 8.190 nan 0.000 0.439 125 F N 2.811 122.765 119.950 0.007 0.000 2.458 125 F HA 0.767 5.294 4.527 -0.000 0.000 0.336 125 F C 0.528 176.340 175.800 0.020 0.000 1.114 125 F CA -0.742 57.272 58.000 0.024 0.000 0.987 125 F CB 1.754 40.740 39.000 -0.022 0.000 1.130 125 F HN 0.489 nan 8.300 nan 0.000 0.458 126 A N 3.302 126.230 122.820 0.179 0.000 2.249 126 A HA 0.720 5.040 4.320 -0.000 0.000 0.314 126 A C -0.974 176.773 177.584 0.272 0.000 1.290 126 A CA -0.606 51.507 52.037 0.127 0.000 0.893 126 A CB 0.405 19.297 19.000 -0.180 0.000 1.165 126 A HN 0.568 nan 8.150 nan 0.000 0.530 127 V N 5.644 125.649 119.914 0.152 0.000 2.384 127 V HA 0.372 4.492 4.120 -0.000 0.000 0.287 127 V C -2.293 173.730 176.094 -0.119 0.000 1.020 127 V CA -1.780 60.330 62.300 -0.316 0.000 0.850 127 V CB 1.499 32.903 31.823 -0.697 0.000 0.987 127 V HN 0.783 nan 8.190 nan 0.000 0.436 128 P HA 0.154 nan 4.420 nan 0.000 0.271 128 P C -0.047 177.054 177.300 -0.332 0.000 1.216 128 P CA 0.168 62.887 63.100 -0.635 0.000 0.776 128 P CB 0.385 31.738 31.700 -0.578 0.000 0.881 129 E N 0.472 120.509 120.200 -0.273 0.000 2.210 129 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 129 E C -0.051 176.467 176.600 -0.136 0.000 1.339 129 E CA 0.646 56.971 56.400 -0.126 0.000 0.699 129 E CB -1.775 27.874 29.700 -0.086 0.000 1.126 129 E HN 0.624 nan 8.360 nan 0.000 0.355 130 M N 1.070 120.578 119.600 -0.154 0.000 3.442 130 M HA 0.029 4.509 4.480 -0.000 0.000 0.232 130 M C -0.258 175.893 176.300 -0.247 0.000 1.508 130 M CA 0.006 55.180 55.300 -0.209 0.000 1.647 130 M CB -0.183 32.304 32.600 -0.188 0.000 1.126 130 M HN 0.216 nan 8.290 nan 0.000 0.557 131 C N 3.864 123.044 119.300 -0.199 0.000 2.651 131 C HA 0.223 4.683 4.460 -0.000 0.000 0.410 131 C C 0.482 175.255 174.990 -0.361 0.000 1.372 131 C CA -0.552 58.339 59.018 -0.213 0.000 1.707 131 C CB -1.202 26.470 27.740 -0.114 0.000 2.501 131 C HN 0.652 nan 8.230 nan 0.000 0.598 132 L N 3.500 124.344 121.223 -0.632 0.000 2.334 132 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 132 L C 0.693 177.265 176.870 -0.498 0.000 1.020 132 L CA -0.361 53.952 54.840 -0.879 0.000 0.812 132 L CB 0.965 41.914 42.059 -1.850 0.000 1.264 132 L HN 0.733 nan 8.230 nan 0.000 0.439 133 A N 1.225 123.868 122.820 -0.295 0.000 2.371 133 A HA 0.576 4.896 4.320 -0.000 0.000 0.257 133 A C 0.424 178.114 177.584 0.177 0.000 1.089 133 A CA 0.114 52.120 52.037 -0.052 0.000 0.794 133 A CB 0.438 19.369 19.000 -0.114 0.000 1.029 133 A HN 0.797 nan 8.150 nan 0.000 0.488 134 G N 0.018 108.944 108.800 0.209 0.000 2.562 134 G HA2 0.392 4.352 3.960 -0.000 0.000 0.275 134 G HA3 0.392 4.352 3.960 -0.000 0.000 0.275 134 G C 0.251 175.319 174.900 0.279 0.000 1.196 134 G CA 0.313 45.558 45.100 0.242 0.000 0.908 134 G HN 0.783 nan 8.290 nan 0.000 0.524 135 D N -1.669 118.871 120.400 0.233 0.000 2.355 135 D HA 0.014 4.654 4.640 -0.000 0.000 0.218 135 D C 1.060 177.492 176.300 0.220 0.000 1.004 135 D CA 0.110 54.250 54.000 0.232 0.000 0.880 135 D CB 0.182 41.028 40.800 0.076 0.000 0.911 135 D HN 0.201 nan 8.370 nan 0.000 0.528 136 S N -0.480 115.351 115.700 0.219 0.000 2.541 136 S HA 0.314 4.784 4.470 -0.000 0.000 0.283 136 S C 0.143 174.868 174.600 0.209 0.000 1.196 136 S CA -0.766 57.541 58.200 0.179 0.000 1.062 136 S CB 0.674 63.954 63.200 0.134 0.000 1.009 136 S HN 0.156 nan 8.310 nan 0.000 0.502 137 N N 1.688 120.495 118.700 0.178 0.000 2.238 137 N HA 0.090 4.830 4.740 -0.000 0.000 0.222 137 N C 0.620 176.177 175.510 0.079 0.000 1.133 137 N CA 0.245 53.381 53.050 0.144 0.000 0.854 137 N CB 0.531 39.126 38.487 0.180 0.000 1.041 137 N HN 0.763 nan 8.380 nan 0.000 0.510 138 T N -3.847 110.745 114.554 0.063 0.000 2.975 138 T HA 0.151 4.501 4.350 -0.000 0.000 0.257 138 T C 0.470 175.178 174.700 0.012 0.000 1.003 138 T CA 0.096 62.215 62.100 0.031 0.000 0.932 138 T CB 0.559 69.441 68.868 0.023 0.000 1.087 138 T HN -0.170 nan 8.240 nan 0.000 0.512 139 T N 1.992 116.561 114.554 0.024 0.000 2.894 139 T HA 0.630 4.980 4.350 -0.000 0.000 0.309 139 T C -0.795 173.926 174.700 0.034 0.000 1.208 139 T CA -0.777 61.318 62.100 -0.007 0.000 1.016 139 T CB 1.999 70.826 68.868 -0.069 0.000 1.192 139 T HN 0.397 nan 8.240 nan 0.000 0.491 140 T N -1.075 113.491 114.554 0.020 0.000 2.932 140 T HA 0.618 4.968 4.350 -0.000 0.000 0.289 140 T C 0.575 175.315 174.700 0.067 0.000 1.039 140 T CA -1.120 61.006 62.100 0.043 0.000 1.024 140 T CB 0.928 69.807 68.868 0.018 0.000 1.090 140 T HN 0.801 nan 8.240 nan 0.000 0.496 141 M N 0.453 120.104 119.600 0.084 0.000 2.576 141 M HA -0.221 4.259 4.480 -0.000 0.000 0.200 141 M C 0.446 176.834 176.300 0.147 0.000 0.487 141 M CA 0.819 56.176 55.300 0.095 0.000 0.553 141 M CB -1.941 30.697 32.600 0.063 0.000 2.042 141 M HN 0.930 nan 8.290 nan 0.000 0.758 142 H N -0.802 118.275 119.070 0.012 0.000 2.542 142 H HA 0.180 4.736 4.556 -0.000 0.000 0.283 142 H C -0.064 175.240 175.328 -0.040 0.000 1.059 142 H CA 0.029 56.075 56.048 -0.004 0.000 1.162 142 H CB 0.610 30.374 29.762 0.003 0.000 1.539 142 H HN 0.268 nan 8.280 nan 0.000 0.543 143 T N 1.773 116.270 114.554 -0.095 0.000 2.853 143 T HA -0.016 4.334 4.350 -0.000 0.000 0.298 143 T C 0.584 175.122 174.700 -0.270 0.000 0.978 143 T CA -0.011 61.911 62.100 -0.296 0.000 1.152 143 T CB 0.761 69.263 68.868 -0.608 0.000 0.914 143 T HN 0.397 nan 8.240 nan 0.000 0.539 144 S N 3.585 119.121 115.700 -0.273 0.000 2.576 144 S HA 0.047 4.517 4.470 -0.000 0.000 0.272 144 S C 1.109 175.668 174.600 -0.068 0.000 1.352 144 S CA -0.674 57.436 58.200 -0.149 0.000 1.021 144 S CB 0.184 63.309 63.200 -0.125 0.000 0.887 144 S HN 0.692 nan 8.310 nan 0.000 0.542 145 Y N 2.213 122.464 120.300 -0.081 0.000 2.151 145 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 145 Y C 2.438 178.328 175.900 -0.016 0.000 1.166 145 Y CA 2.446 60.531 58.100 -0.026 0.000 1.163 145 Y CB -0.548 37.917 38.460 0.008 0.000 0.974 145 Y HN 0.756 nan 8.280 nan 0.000 0.511 146 Q N 0.300 120.170 119.800 0.118 0.000 2.050 146 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 146 Q C 1.934 177.900 176.000 -0.056 0.000 0.980 146 Q CA 1.942 57.771 55.803 0.043 0.000 0.840 146 Q CB -0.410 28.362 28.738 0.057 0.000 0.898 146 Q HN 0.473 nan 8.270 nan 0.000 0.424 147 N N -0.181 118.458 118.700 -0.102 0.000 2.331 147 N HA -0.024 4.716 4.740 -0.000 0.000 0.180 147 N C 1.437 176.848 175.510 -0.164 0.000 1.019 147 N CA 1.118 54.086 53.050 -0.136 0.000 0.881 147 N CB -0.164 38.200 38.487 -0.205 0.000 0.972 147 N HN 0.278 nan 8.380 nan 0.000 0.435 148 A N 0.890 123.551 122.820 -0.265 0.000 1.969 148 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 148 A C 0.854 178.509 177.584 0.119 0.000 1.169 148 A CA 0.862 52.812 52.037 -0.145 0.000 0.635 148 A CB -0.052 18.856 19.000 -0.153 0.000 0.810 148 A HN 0.173 nan 8.150 nan 0.000 0.445 149 N N 0.304 118.959 118.700 -0.074 0.000 2.936 149 N HA 0.228 4.968 4.740 -0.000 0.000 0.243 149 N C -2.443 173.064 175.510 -0.004 0.000 1.149 149 N CA -1.145 51.868 53.050 -0.061 0.000 0.914 149 N CB 1.117 39.402 38.487 -0.337 0.000 1.179 149 N HN 0.201 nan 8.380 nan 0.000 0.502 150 P HA 0.026 nan 4.420 nan 0.000 0.237 150 P C 1.060 178.361 177.300 0.002 0.000 1.178 150 P CA 0.635 63.711 63.100 -0.040 0.000 0.766 150 P CB 0.445 32.027 31.700 -0.197 0.000 0.876 151 G N 2.040 110.875 108.800 0.058 0.000 2.564 151 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.273 151 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.273 151 G C 1.007 175.989 174.900 0.136 0.000 1.242 151 G CA 0.521 45.680 45.100 0.099 0.000 0.951 151 G HN 0.395 nan 8.290 nan 0.000 0.564 152 E N 1.023 121.306 120.200 0.137 0.000 2.268 152 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 152 E C 2.188 178.959 176.600 0.284 0.000 0.995 152 E CA 1.645 58.161 56.400 0.193 0.000 0.836 152 E CB -0.303 29.462 29.700 0.108 0.000 0.763 152 E HN 0.796 nan 8.360 nan 0.000 0.491 153 K N 0.879 121.357 120.400 0.131 0.000 2.283 153 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 153 K C 1.211 177.725 176.600 -0.143 0.000 1.048 153 K CA 0.721 57.043 56.287 0.058 0.000 0.948 153 K CB -0.471 32.012 32.500 -0.029 0.000 0.742 153 K HN 0.218 nan 8.250 nan 0.000 0.458 154 G N 0.338 108.939 108.800 -0.332 0.000 2.692 154 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.248 154 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.248 154 G C 0.056 174.256 174.900 -1.167 0.000 1.340 154 G CA -0.500 43.967 45.100 -1.056 0.000 0.896 154 G HN 0.691 nan 8.290 nan 0.000 0.570 155 G N -2.112 105.505 108.800 -1.972 0.000 3.140 155 G HA2 1.081 5.041 3.960 -0.000 0.000 0.271 155 G HA3 1.081 5.041 3.960 -0.000 0.000 0.271 155 G C -0.127 173.974 174.900 -1.331 0.000 1.370 155 G CA 0.964 45.021 45.100 -1.740 0.000 1.014 155 G HN 2.073 nan 8.290 nan 0.000 0.541 156 T N -2.540 111.619 114.554 -0.659 0.000 2.883 156 T HA 0.709 5.059 4.350 -0.000 0.000 0.296 156 T C -1.038 173.598 174.700 -0.106 0.000 1.117 156 T CA -0.686 61.209 62.100 -0.342 0.000 1.006 156 T CB 1.723 70.422 68.868 -0.280 0.000 1.191 156 T HN 0.211 nan 8.240 nan 0.000 0.508 157 F N 0.669 120.610 119.950 -0.015 0.000 2.378 157 F HA 0.669 5.196 4.527 -0.000 0.000 0.325 157 F C 1.225 177.001 175.800 -0.040 0.000 1.097 157 F CA -0.326 57.682 58.000 0.015 0.000 1.079 157 F CB 1.920 40.904 39.000 -0.026 0.000 1.240 157 F HN 0.772 nan 8.300 nan 0.000 0.519 158 T N -0.286 114.395 114.554 0.212 0.000 2.907 158 T HA 0.490 4.840 4.350 -0.000 0.000 0.292 158 T C 0.796 175.586 174.700 0.151 0.000 1.043 158 T CA -0.281 61.897 62.100 0.130 0.000 1.003 158 T CB 1.472 70.399 68.868 0.098 0.000 1.084 158 T HN 0.706 nan 8.240 nan 0.000 0.483 159 G N 1.539 110.416 108.800 0.128 0.000 2.813 159 G HA2 0.232 4.192 3.960 -0.000 0.000 0.209 159 G HA3 0.232 4.192 3.960 -0.000 0.000 0.209 159 G C 0.304 175.324 174.900 0.201 0.000 1.150 159 G CA 0.195 45.396 45.100 0.169 0.000 0.785 159 G HN 0.699 nan 8.290 nan 0.000 0.535 160 T N 0.459 115.109 114.554 0.161 0.000 2.841 160 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 160 T C -1.422 173.391 174.700 0.188 0.000 0.991 160 T CA -0.604 61.594 62.100 0.165 0.000 0.966 160 T CB 1.948 70.873 68.868 0.094 0.000 0.962 160 T HN 0.043 nan 8.240 nan 0.000 0.438 161 F N 3.596 123.584 119.950 0.063 0.000 2.472 161 F HA 0.474 5.001 4.527 0.000 0.000 0.364 161 F C 0.561 176.383 175.800 0.036 0.000 1.090 161 F CA -0.222 57.801 58.000 0.037 0.000 1.188 161 F CB 0.619 39.635 39.000 0.027 0.000 1.105 161 F HN 0.434 nan 8.300 nan 0.000 0.536 162 T N 8.396 122.539 114.554 -0.685 0.000 2.963 162 T HA 0.452 4.802 4.350 -0.000 0.000 0.328 162 T C -2.849 171.379 174.700 -0.787 0.000 1.048 162 T CA -1.939 59.797 62.100 -0.606 0.000 1.033 162 T CB 0.392 69.116 68.868 -0.241 0.000 1.010 162 T HN 0.380 nan 8.240 nan 0.000 0.469 163 P HA 0.221 nan 4.420 nan 0.000 0.271 163 P C -0.470 176.699 177.300 -0.219 0.000 1.220 163 P CA -0.226 62.567 63.100 -0.512 0.000 0.768 163 P CB 0.418 31.985 31.700 -0.223 0.000 0.848 164 D N 2.114 122.443 120.400 -0.118 0.000 2.363 164 D HA -0.001 4.639 4.640 -0.000 0.000 0.263 164 D C 0.528 176.814 176.300 -0.025 0.000 1.258 164 D CA 0.354 54.322 54.000 -0.054 0.000 0.907 164 D CB -0.319 40.471 40.800 -0.017 0.000 1.107 164 D HN 0.212 nan 8.370 nan 0.000 0.495 165 N N 2.683 121.365 118.700 -0.030 0.000 2.353 165 N HA -0.050 4.690 4.740 -0.000 0.000 0.185 165 N C -0.065 175.443 175.510 -0.003 0.000 1.098 165 N CA -0.276 52.766 53.050 -0.013 0.000 0.872 165 N CB 0.117 38.593 38.487 -0.018 0.000 0.970 165 N HN 0.288 nan 8.380 nan 0.000 0.467 166 N N 2.008 120.706 118.700 -0.004 0.000 2.406 166 N HA -0.003 4.737 4.740 -0.000 0.000 0.269 166 N C 0.360 175.877 175.510 0.012 0.000 1.210 166 N CA 0.445 53.496 53.050 0.002 0.000 0.966 166 N CB 0.524 39.010 38.487 -0.002 0.000 1.293 166 N HN 0.248 nan 8.380 nan 0.000 0.491 167 Q N 1.328 121.136 119.800 0.013 0.000 2.432 167 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 167 Q C 0.921 176.932 176.000 0.019 0.000 0.945 167 Q CA 0.738 56.552 55.803 0.018 0.000 0.924 167 Q CB 0.398 29.144 28.738 0.013 0.000 1.016 167 Q HN 0.575 nan 8.270 nan 0.000 0.503 168 T N 0.398 114.961 114.554 0.014 0.000 2.770 168 T HA -0.041 4.309 4.350 -0.000 0.000 0.258 168 T C 0.737 175.447 174.700 0.017 0.000 1.039 168 T CA 1.091 63.198 62.100 0.013 0.000 1.143 168 T CB 0.170 69.042 68.868 0.007 0.000 0.866 168 T HN 0.204 nan 8.240 nan 0.000 0.428 169 S N 2.018 117.727 115.700 0.015 0.000 2.259 169 S HA 0.443 4.913 4.470 -0.000 0.000 0.181 169 S C -3.072 171.536 174.600 0.013 0.000 1.589 169 S CA -1.480 56.729 58.200 0.014 0.000 1.234 169 S CB 1.143 64.347 63.200 0.005 0.000 1.119 169 S HN 0.116 nan 8.310 nan 0.000 0.458 170 P HA 0.167 nan 4.420 nan 0.000 0.265 170 P C 1.047 178.344 177.300 -0.006 0.000 1.193 170 P CA -0.035 63.083 63.100 0.030 0.000 0.765 170 P CB 0.555 32.307 31.700 0.086 0.000 0.823 171 A N 4.505 127.317 122.820 -0.014 0.000 1.940 171 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 171 A C 1.149 178.691 177.584 -0.070 0.000 1.176 171 A CA 1.150 53.166 52.037 -0.035 0.000 0.631 171 A CB -0.924 18.058 19.000 -0.029 0.000 0.814 171 A HN 0.640 nan 8.150 nan 0.000 0.446 172 R N -1.395 119.055 120.500 -0.084 0.000 3.525 172 R HA -0.196 4.144 4.340 -0.000 0.000 0.276 172 R C -0.165 176.017 176.300 -0.196 0.000 1.116 172 R CA 1.169 57.166 56.100 -0.172 0.000 0.745 172 R CB -1.697 28.436 30.300 -0.278 0.000 1.185 172 R HN 0.909 nan 8.270 nan 0.000 0.454 173 R N -1.135 119.284 120.500 -0.136 0.000 2.923 173 R HA 0.549 4.889 4.340 -0.000 0.000 0.252 173 R C -0.401 175.844 176.300 -0.092 0.000 1.130 173 R CA -0.992 55.002 56.100 -0.177 0.000 1.043 173 R CB 0.589 30.843 30.300 -0.077 0.000 1.205 173 R HN -0.169 nan 8.270 nan 0.000 0.495 174 F N -0.250 119.707 119.950 0.013 0.000 2.450 174 F HA 0.259 4.786 4.527 -0.000 0.000 0.339 174 F C 0.646 176.460 175.800 0.023 0.000 1.146 174 F CA -1.002 56.987 58.000 -0.019 0.000 1.267 174 F CB 0.911 39.837 39.000 -0.124 0.000 1.178 174 F HN 0.459 nan 8.300 nan 0.000 0.585 175 C N 5.390 124.855 119.300 0.275 0.000 3.003 175 C HA 0.445 4.905 4.460 -0.000 0.000 0.241 175 C C -2.547 172.539 174.990 0.160 0.000 1.224 175 C CA -1.902 57.254 59.018 0.229 0.000 1.560 175 C CB -1.049 26.898 27.740 0.345 0.000 1.768 175 C HN 0.453 nan 8.230 nan 0.000 0.440 176 P HA 0.207 nan 4.420 nan 0.000 0.284 176 P C -0.283 177.085 177.300 0.113 0.000 1.343 176 P CA 0.259 63.301 63.100 -0.097 0.000 0.826 176 P CB 0.875 32.265 31.700 -0.517 0.000 0.956 177 V N 4.780 124.745 119.914 0.085 0.000 2.439 177 V HA -0.025 4.095 4.120 -0.000 0.000 0.271 177 V C 1.632 177.748 176.094 0.036 0.000 1.040 177 V CA 0.150 62.485 62.300 0.057 0.000 1.002 177 V CB 0.274 32.029 31.823 -0.112 0.000 1.000 177 V HN 0.549 nan 8.190 nan 0.000 0.477 178 D N 5.013 125.483 120.400 0.116 0.000 2.127 178 D HA -0.341 4.299 4.640 -0.000 0.000 0.190 178 D C 1.614 177.830 176.300 -0.140 0.000 1.000 178 D CA 2.439 56.386 54.000 -0.088 0.000 0.839 178 D CB -0.681 40.090 40.800 -0.048 0.000 0.955 178 D HN 0.763 nan 8.370 nan 0.000 0.446 179 Y N -0.260 120.005 120.300 -0.058 0.000 2.574 179 Y HA 0.246 4.796 4.550 -0.000 0.000 0.294 179 Y C 1.568 177.431 175.900 -0.062 0.000 1.142 179 Y CA 0.193 58.256 58.100 -0.062 0.000 1.314 179 Y CB -0.516 37.928 38.460 -0.026 0.000 0.991 179 Y HN 0.016 nan 8.280 nan 0.000 0.555 180 L N 1.121 122.004 121.223 -0.568 0.000 2.741 180 L HA 0.190 4.530 4.340 -0.000 0.000 0.237 180 L C 0.705 177.442 176.870 -0.221 0.000 1.178 180 L CA -0.388 54.216 54.840 -0.393 0.000 0.973 180 L CB 0.055 41.810 42.059 -0.506 0.000 1.255 180 L HN 0.300 nan 8.230 nan 0.000 0.498 181 L N 1.820 122.922 121.223 -0.201 0.000 3.970 181 L HA -0.298 4.042 4.340 -0.000 0.000 0.425 181 L C 1.136 178.032 176.870 0.044 0.000 1.162 181 L CA 1.058 55.803 54.840 -0.159 0.000 0.968 181 L CB -1.519 40.435 42.059 -0.175 0.000 1.896 181 L HN 0.594 nan 8.230 nan 0.000 1.006 182 G N -0.295 108.553 108.800 0.080 0.000 2.175 182 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.265 182 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.265 182 G C 0.515 175.303 174.900 -0.187 0.000 0.979 182 G CA 0.958 46.043 45.100 -0.026 0.000 0.663 182 G HN 1.414 nan 8.290 nan 0.000 0.533 183 N N -1.472 117.131 118.700 -0.161 0.000 2.232 183 N HA 0.430 5.170 4.740 -0.000 0.000 0.240 183 N C 1.229 176.656 175.510 -0.139 0.000 1.307 183 N CA 0.660 53.610 53.050 -0.166 0.000 0.859 183 N CB -0.041 38.354 38.487 -0.154 0.000 1.260 183 N HN 1.509 nan 8.380 nan 0.000 0.501 184 G N -0.005 108.700 108.800 -0.157 0.000 2.136 184 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 184 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 184 G C -0.055 174.782 174.900 -0.104 0.000 0.989 184 G CA 0.583 45.597 45.100 -0.143 0.000 0.682 184 G HN 0.972 nan 8.290 nan 0.000 0.522 185 T N -1.819 112.676 114.554 -0.098 0.000 2.907 185 T HA 0.731 5.081 4.350 -0.000 0.000 0.292 185 T C 0.136 174.792 174.700 -0.074 0.000 1.043 185 T CA -1.021 61.039 62.100 -0.067 0.000 1.003 185 T CB 2.226 71.069 68.868 -0.042 0.000 1.084 185 T HN 0.534 nan 8.240 nan 0.000 0.483 186 L N 3.223 124.420 121.223 -0.043 0.000 2.410 186 L HA 0.238 4.578 4.340 -0.000 0.000 0.273 186 L C 1.844 178.682 176.870 -0.053 0.000 1.144 186 L CA -0.651 54.177 54.840 -0.019 0.000 0.863 186 L CB 0.719 42.792 42.059 0.023 0.000 1.140 186 L HN 0.733 nan 8.230 nan 0.000 0.463 187 L N 3.823 125.004 121.223 -0.070 0.000 2.089 187 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 187 L C 2.202 179.015 176.870 -0.096 0.000 1.079 187 L CA 2.236 56.982 54.840 -0.158 0.000 0.758 187 L CB -0.398 41.577 42.059 -0.139 0.000 0.891 187 L HN 0.832 nan 8.230 nan 0.000 0.433 188 G N -0.823 108.009 108.800 0.052 0.000 2.499 188 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.221 188 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.221 188 G C 1.250 176.285 174.900 0.226 0.000 1.109 188 G CA 0.973 46.185 45.100 0.188 0.000 0.749 188 G HN 0.509 nan 8.290 nan 0.000 0.568 189 N N 0.550 119.285 118.700 0.059 0.000 2.336 189 N HA 0.130 4.870 4.740 -0.000 0.000 0.189 189 N C 2.189 177.638 175.510 -0.102 0.000 1.113 189 N CA 0.625 53.686 53.050 0.019 0.000 0.858 189 N CB 0.100 38.562 38.487 -0.042 0.000 0.970 189 N HN 0.286 nan 8.380 nan 0.000 0.471 190 A N 0.338 122.990 122.820 -0.280 0.000 2.076 190 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 190 A C 1.424 178.778 177.584 -0.382 0.000 1.160 190 A CA 0.758 52.493 52.037 -0.503 0.000 0.653 190 A CB -0.907 17.305 19.000 -1.313 0.000 0.801 190 A HN 0.185 nan 8.150 nan 0.000 0.455 191 F N -0.065 119.812 119.950 -0.121 0.000 2.494 191 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 191 F C 2.207 178.020 175.800 0.022 0.000 1.106 191 F CA 1.179 59.056 58.000 -0.204 0.000 1.452 191 F CB -0.506 38.352 39.000 -0.236 0.000 1.085 191 F HN 0.204 nan 8.300 nan 0.000 0.569 192 V N -3.331 116.601 119.914 0.030 0.000 3.041 192 V HA -0.059 4.061 4.120 -0.000 0.000 0.260 192 V C 0.828 176.920 176.094 -0.004 0.000 1.105 192 V CA 0.379 62.666 62.300 -0.023 0.000 1.125 192 V CB -1.161 30.543 31.823 -0.199 0.000 0.730 192 V HN -0.062 nan 8.190 nan 0.000 0.479 193 F N 1.897 121.979 119.950 0.219 0.000 2.382 193 F HA 0.566 5.093 4.527 -0.000 0.000 0.331 193 F C -1.974 174.005 175.800 0.299 0.000 1.121 193 F CA -3.137 55.010 58.000 0.245 0.000 1.183 193 F CB -0.349 38.782 39.000 0.219 0.000 1.207 193 F HN -0.038 nan 8.300 nan 0.000 0.555 194 P HA 0.039 nan 4.420 nan 0.000 0.261 194 P C -0.805 176.582 177.300 0.145 0.000 1.183 194 P CA 0.706 63.845 63.100 0.065 0.000 0.761 194 P CB 0.062 31.650 31.700 -0.187 0.000 0.785 195 H N 1.109 120.189 119.070 0.017 0.000 2.990 195 H HA 0.541 5.097 4.556 0.000 0.000 0.336 195 H C -1.309 173.954 175.328 -0.108 0.000 1.306 195 H CA -0.907 55.086 56.048 -0.092 0.000 1.118 195 H CB 1.395 31.078 29.762 -0.131 0.000 1.856 195 H HN 0.353 nan 8.280 nan 0.000 0.538 196 Q N 0.599 120.317 119.800 -0.137 0.000 2.495 196 Q HA 0.558 4.898 4.340 -0.000 0.000 0.287 196 Q C -0.774 175.195 176.000 -0.050 0.000 1.078 196 Q CA -1.065 54.687 55.803 -0.085 0.000 0.793 196 Q CB 3.550 32.222 28.738 -0.109 0.000 1.459 196 Q HN 0.525 nan 8.270 nan 0.000 0.422 197 I N 1.758 122.337 120.570 0.015 0.000 2.406 197 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 197 I C -0.396 175.717 176.117 -0.008 0.000 0.999 197 I CA -0.681 60.625 61.300 0.009 0.000 1.124 197 I CB 1.572 39.638 38.000 0.109 0.000 1.289 197 I HN 0.419 nan 8.210 nan 0.000 0.441 198 I N 5.503 126.054 120.570 -0.032 0.000 2.269 198 I HA 0.127 4.297 4.170 -0.000 0.000 0.293 198 I C -0.031 176.128 176.117 0.070 0.000 1.106 198 I CA -0.114 61.183 61.300 -0.004 0.000 1.248 198 I CB -0.003 37.972 38.000 -0.041 0.000 1.444 198 I HN 0.500 nan 8.210 nan 0.000 0.497 199 N N 6.449 125.196 118.700 0.078 0.000 2.439 199 N HA 0.269 5.009 4.740 -0.000 0.000 0.249 199 N C 0.802 176.373 175.510 0.101 0.000 1.003 199 N CA -0.312 52.804 53.050 0.111 0.000 0.942 199 N CB 1.111 39.648 38.487 0.085 0.000 1.115 199 N HN 0.489 nan 8.380 nan 0.000 0.505 200 L N 3.103 124.410 121.223 0.140 0.000 2.081 200 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 200 L C 2.349 179.256 176.870 0.060 0.000 1.080 200 L CA 1.343 56.245 54.840 0.103 0.000 0.754 200 L CB -0.353 41.779 42.059 0.121 0.000 0.893 200 L HN 0.645 nan 8.230 nan 0.000 0.433 201 R N -0.809 119.725 120.500 0.057 0.000 2.152 201 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 201 R C 1.738 178.048 176.300 0.018 0.000 1.117 201 R CA 1.734 57.850 56.100 0.026 0.000 0.981 201 R CB -0.840 29.471 30.300 0.018 0.000 0.870 201 R HN 0.206 nan 8.270 nan 0.000 0.451 202 T N 0.600 115.170 114.554 0.027 0.000 2.925 202 T HA 0.041 4.391 4.350 -0.000 0.000 0.245 202 T C 0.406 175.115 174.700 0.015 0.000 1.025 202 T CA 0.725 62.837 62.100 0.019 0.000 1.149 202 T CB -0.062 68.820 68.868 0.024 0.000 0.866 202 T HN 0.463 nan 8.240 nan 0.000 0.437 203 N N 1.690 120.400 118.700 0.018 0.000 2.416 203 N HA 0.226 4.966 4.740 -0.000 0.000 0.276 203 N C -1.152 174.359 175.510 0.001 0.000 1.261 203 N CA -0.706 52.347 53.050 0.006 0.000 0.790 203 N CB 1.130 39.617 38.487 0.001 0.000 1.554 203 N HN 0.143 nan 8.380 nan 0.000 0.481 204 N N -1.326 117.365 118.700 -0.016 0.000 2.204 204 N HA 0.206 4.946 4.740 -0.000 0.000 0.219 204 N C -0.381 175.080 175.510 -0.081 0.000 1.151 204 N CA -0.364 52.666 53.050 -0.032 0.000 0.867 204 N CB -0.475 37.992 38.487 -0.032 0.000 1.043 204 N HN 0.775 nan 8.380 nan 0.000 0.516 205 C N -2.781 116.461 119.300 -0.098 0.000 3.311 205 C HA 0.961 5.421 4.460 -0.000 0.000 0.325 205 C C -1.157 173.729 174.990 -0.174 0.000 1.352 205 C CA -1.249 57.644 59.018 -0.210 0.000 1.308 205 C CB 1.234 28.806 27.740 -0.280 0.000 1.619 205 C HN 0.369 nan 8.230 nan 0.000 0.469 206 A N 0.761 123.425 122.820 -0.260 0.000 2.371 206 A HA 0.913 5.233 4.320 -0.000 0.000 0.311 206 A C -0.473 177.030 177.584 -0.136 0.000 1.068 206 A CA -0.220 51.715 52.037 -0.170 0.000 0.744 206 A CB 1.360 20.253 19.000 -0.179 0.000 1.239 206 A HN 1.106 nan 8.150 nan 0.000 0.435 207 T N 2.731 117.262 114.554 -0.038 0.000 2.906 207 T HA 0.521 4.871 4.350 -0.000 0.000 0.302 207 T C -1.122 173.544 174.700 -0.057 0.000 1.002 207 T CA -0.145 61.972 62.100 0.028 0.000 0.988 207 T CB 0.502 69.441 68.868 0.118 0.000 0.972 207 T HN 0.353 nan 8.240 nan 0.000 0.447 208 L N 3.760 124.921 121.223 -0.105 0.000 2.319 208 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 208 L C -0.245 176.486 176.870 -0.232 0.000 1.005 208 L CA -0.618 54.113 54.840 -0.182 0.000 0.828 208 L CB 1.776 43.697 42.059 -0.229 0.000 1.227 208 L HN 0.414 nan 8.230 nan 0.000 0.415 209 V N 5.383 125.129 119.914 -0.280 0.000 2.348 209 V HA 0.357 4.477 4.120 -0.000 0.000 0.270 209 V C 0.116 175.949 176.094 -0.437 0.000 1.037 209 V CA -0.453 61.598 62.300 -0.416 0.000 0.872 209 V CB 0.886 32.324 31.823 -0.642 0.000 1.002 209 V HN 0.464 nan 8.190 nan 0.000 0.464 210 L N 8.231 129.188 121.223 -0.443 0.000 2.272 210 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 210 L C -2.285 174.462 176.870 -0.204 0.000 1.032 210 L CA -1.892 52.663 54.840 -0.474 0.000 0.810 210 L CB 1.666 43.157 42.059 -0.946 0.000 1.205 210 L HN 0.377 nan 8.230 nan 0.000 0.422 211 P HA -0.030 nan 4.420 nan 0.000 0.272 211 P C -0.937 176.584 177.300 0.367 0.000 1.240 211 P CA -0.310 62.873 63.100 0.138 0.000 0.791 211 P CB 0.411 32.234 31.700 0.206 0.000 0.978 212 Y N 1.663 122.033 120.300 0.116 0.000 2.569 212 Y HA 0.231 4.781 4.550 -0.000 0.000 0.332 212 Y C -0.565 175.420 175.900 0.142 0.000 1.120 212 Y CA 0.400 58.587 58.100 0.144 0.000 1.416 212 Y CB 0.048 38.500 38.460 -0.013 0.000 1.210 212 Y HN 0.016 nan 8.280 nan 0.000 0.528 213 V N 7.489 127.149 119.914 -0.424 0.000 2.540 213 V HA 0.479 4.599 4.120 -0.000 0.000 0.302 213 V C -0.597 175.045 176.094 -0.754 0.000 1.035 213 V CA -0.756 61.255 62.300 -0.482 0.000 0.873 213 V CB 1.645 33.207 31.823 -0.435 0.000 0.992 213 V HN 0.900 nan 8.190 nan 0.000 0.428 214 N N 1.416 119.810 118.700 -0.510 0.000 3.348 214 N HA 0.138 4.878 4.740 -0.000 0.000 0.233 214 N C 0.411 175.836 175.510 -0.142 0.000 1.440 214 N CA 0.184 53.033 53.050 -0.333 0.000 0.887 214 N CB 1.870 40.121 38.487 -0.393 0.000 1.410 214 N HN 0.492 nan 8.380 nan 0.000 0.502 215 S N -0.272 115.391 115.700 -0.061 0.000 2.650 215 S HA 0.357 4.827 4.470 -0.000 0.000 0.219 215 S C 0.465 175.068 174.600 0.006 0.000 0.960 215 S CA -0.026 58.154 58.200 -0.033 0.000 0.925 215 S CB -0.381 62.800 63.200 -0.033 0.000 0.775 215 S HN 0.361 nan 8.310 nan 0.000 0.525 216 L N -0.042 121.204 121.223 0.040 0.000 2.350 216 L HA 0.463 4.803 4.340 -0.000 0.000 0.260 216 L C 0.928 177.889 176.870 0.153 0.000 1.015 216 L CA -0.704 54.184 54.840 0.081 0.000 0.821 216 L CB 1.945 44.059 42.059 0.092 0.000 1.370 216 L HN -0.044 nan 8.230 nan 0.000 0.416 217 S N 0.829 116.602 115.700 0.122 0.000 2.402 217 S HA 0.156 4.626 4.470 -0.000 0.000 0.229 217 S C 0.330 174.996 174.600 0.110 0.000 1.021 217 S CA 0.966 59.247 58.200 0.135 0.000 0.974 217 S CB 0.115 63.346 63.200 0.051 0.000 0.800 217 S HN 0.433 nan 8.310 nan 0.000 0.484 218 I N -0.185 120.420 120.570 0.058 0.000 3.004 218 I HA 0.400 4.570 4.170 -0.000 0.000 0.305 218 I C -2.043 174.081 176.117 0.012 0.000 1.312 218 I CA -0.589 60.676 61.300 -0.058 0.000 0.992 218 I CB 2.402 40.303 38.000 -0.165 0.000 1.282 218 I HN -0.059 nan 8.210 nan 0.000 0.449 219 D N 1.835 122.236 120.400 0.002 0.000 2.677 219 D HA 0.241 4.881 4.640 -0.000 0.000 0.298 219 D C -1.347 174.942 176.300 -0.019 0.000 1.250 219 D CA -0.187 53.833 54.000 0.032 0.000 0.888 219 D CB 2.430 43.360 40.800 0.217 0.000 1.397 219 D HN 0.297 nan 8.370 nan 0.000 0.461 220 S N 0.985 116.704 115.700 0.031 0.000 2.429 220 S HA 0.105 4.575 4.470 -0.000 0.000 0.292 220 S C 1.719 176.411 174.600 0.154 0.000 1.183 220 S CA -0.110 58.143 58.200 0.089 0.000 1.088 220 S CB -0.198 63.109 63.200 0.178 0.000 1.018 220 S HN 0.379 nan 8.310 nan 0.000 0.511 221 M N 4.346 124.021 119.600 0.124 0.000 2.213 221 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 221 M C 1.834 178.223 176.300 0.148 0.000 1.062 221 M CA 1.240 56.620 55.300 0.134 0.000 1.105 221 M CB -0.286 32.384 32.600 0.117 0.000 1.385 221 M HN 0.594 nan 8.290 nan 0.000 0.417 222 V N 0.343 120.353 119.914 0.160 0.000 2.453 222 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 222 V C 2.072 178.378 176.094 0.352 0.000 1.048 222 V CA 1.663 64.107 62.300 0.241 0.000 1.049 222 V CB -0.551 31.425 31.823 0.256 0.000 0.672 222 V HN 0.447 nan 8.190 nan 0.000 0.457 223 K N -1.282 119.298 120.400 0.301 0.000 2.186 223 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 223 K C 0.959 177.763 176.600 0.340 0.000 1.052 223 K CA 0.538 57.021 56.287 0.326 0.000 0.965 223 K CB 0.072 32.716 32.500 0.239 0.000 0.746 223 K HN 0.561 nan 8.250 nan 0.000 0.457 224 H N 0.737 119.910 119.070 0.171 0.000 2.609 224 H HA 0.235 4.791 4.556 -0.000 0.000 0.344 224 H C -1.122 174.281 175.328 0.126 0.000 1.040 224 H CA -0.867 55.258 56.048 0.128 0.000 1.216 224 H CB 1.045 30.866 29.762 0.099 0.000 1.529 224 H HN -0.058 nan 8.280 nan 0.000 0.519 225 N N 3.829 122.583 118.700 0.090 0.000 2.434 225 N HA 0.029 4.769 4.740 -0.000 0.000 0.272 225 N C 0.353 175.710 175.510 -0.254 0.000 1.040 225 N CA -0.360 52.667 53.050 -0.039 0.000 0.956 225 N CB 1.335 39.867 38.487 0.076 0.000 1.108 225 N HN 0.704 nan 8.380 nan 0.000 0.481 226 N N 0.892 119.451 118.700 -0.235 0.000 2.290 226 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 226 N C -0.202 175.110 175.510 -0.331 0.000 1.016 226 N CA 0.903 53.739 53.050 -0.357 0.000 0.871 226 N CB 0.332 38.657 38.487 -0.270 0.000 0.987 226 N HN 0.519 nan 8.380 nan 0.000 0.431 227 W N 0.152 121.419 121.300 -0.055 0.000 2.844 227 W HA 0.605 5.265 4.660 -0.000 0.000 0.340 227 W C 0.038 176.525 176.519 -0.055 0.000 1.093 227 W CA -0.858 56.455 57.345 -0.055 0.000 1.212 227 W CB 1.791 31.224 29.460 -0.045 0.000 1.422 227 W HN -0.173 nan 8.180 nan 0.000 0.515 228 G N 3.051 111.999 108.800 0.247 0.000 2.461 228 G HA2 0.681 4.641 3.960 -0.000 0.000 0.323 228 G HA3 0.681 4.641 3.960 -0.000 0.000 0.323 228 G C -1.472 173.552 174.900 0.207 0.000 1.229 228 G CA -0.674 44.529 45.100 0.171 0.000 0.941 228 G HN 0.296 nan 8.290 nan 0.000 0.477 229 I N 1.807 122.537 120.570 0.266 0.000 2.330 229 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 229 I C 0.321 176.703 176.117 0.443 0.000 1.001 229 I CA -1.088 60.379 61.300 0.278 0.000 1.193 229 I CB 1.011 39.140 38.000 0.214 0.000 1.345 229 I HN 0.512 nan 8.210 nan 0.000 0.461 230 A N 8.220 131.278 122.820 0.397 0.000 2.304 230 A HA 0.815 5.135 4.320 -0.000 0.000 0.314 230 A C -0.477 177.378 177.584 0.452 0.000 1.187 230 A CA -0.470 51.873 52.037 0.509 0.000 0.810 230 A CB 0.772 20.021 19.000 0.415 0.000 1.183 230 A HN 0.630 nan 8.150 nan 0.000 0.487 231 I N 3.412 124.278 120.570 0.493 0.000 2.382 231 I HA 0.368 4.538 4.170 -0.000 0.000 0.285 231 I C -1.233 175.072 176.117 0.314 0.000 1.007 231 I CA -0.384 61.129 61.300 0.355 0.000 1.142 231 I CB 1.433 39.663 38.000 0.383 0.000 1.289 231 I HN 0.458 nan 8.210 nan 0.000 0.453 232 L N 8.427 129.735 121.223 0.142 0.000 2.386 232 L HA 0.533 4.873 4.340 -0.000 0.000 0.271 232 L C -2.456 174.418 176.870 0.007 0.000 0.993 232 L CA -1.632 53.214 54.840 0.011 0.000 0.819 232 L CB 1.720 43.701 42.059 -0.130 0.000 1.294 232 L HN 0.301 nan 8.230 nan 0.000 0.414 233 P HA 0.165 nan 4.420 nan 0.000 0.268 233 P C 0.602 177.977 177.300 0.124 0.000 1.282 233 P CA 0.029 63.161 63.100 0.054 0.000 0.880 233 P CB 0.395 32.208 31.700 0.188 0.000 0.971 234 L N 1.839 123.150 121.223 0.146 0.000 2.109 234 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 234 L C 1.183 178.158 176.870 0.175 0.000 1.086 234 L CA 1.005 55.950 54.840 0.175 0.000 0.760 234 L CB -0.236 41.957 42.059 0.224 0.000 0.910 234 L HN 0.293 nan 8.230 nan 0.000 0.437 235 A N -0.237 122.709 122.820 0.211 0.000 2.374 235 A HA 0.666 4.986 4.320 -0.000 0.000 0.305 235 A C -2.562 175.200 177.584 0.297 0.000 1.053 235 A CA -1.399 50.762 52.037 0.206 0.000 0.726 235 A CB 0.936 20.042 19.000 0.177 0.000 1.229 235 A HN -0.189 nan 8.150 nan 0.000 0.431 236 P HA 0.292 nan 4.420 nan 0.000 0.274 236 P C -0.206 177.221 177.300 0.212 0.000 1.237 236 P CA -0.438 62.843 63.100 0.301 0.000 0.793 236 P CB 0.509 32.323 31.700 0.189 0.000 0.977 237 L N 2.776 124.045 121.223 0.077 0.000 2.453 237 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 237 L C 0.007 176.806 176.870 -0.119 0.000 1.182 237 L CA 0.987 55.626 54.840 -0.336 0.000 0.858 237 L CB -0.736 40.766 42.059 -0.928 0.000 1.120 237 L HN 0.352 nan 8.230 nan 0.000 0.474 238 N N 3.875 122.530 118.700 -0.073 0.000 2.367 238 N HA 0.429 5.169 4.740 -0.000 0.000 0.278 238 N C -2.074 173.467 175.510 0.053 0.000 1.117 238 N CA -0.358 52.691 53.050 -0.003 0.000 0.867 238 N CB 1.999 40.493 38.487 0.013 0.000 1.649 238 N HN 0.445 nan 8.380 nan 0.000 0.479 239 F N 2.234 122.076 119.950 -0.180 0.000 2.588 239 F HA 0.611 5.138 4.527 -0.000 0.000 0.318 239 F C 0.593 176.279 175.800 -0.190 0.000 1.155 239 F CA 0.441 58.253 58.000 -0.312 0.000 0.967 239 F CB 0.709 39.318 39.000 -0.652 0.000 1.236 239 F HN 0.798 nan 8.300 nan 0.000 0.455 240 A N 3.441 125.737 122.820 -0.874 0.000 5.213 240 A HA -0.321 3.999 4.320 -0.000 0.000 0.347 240 A C 1.060 178.399 177.584 -0.408 0.000 1.682 240 A CA 2.005 53.600 52.037 -0.737 0.000 0.701 240 A CB -2.026 16.233 19.000 -1.235 0.000 1.474 240 A HN 1.317 nan 8.150 nan 0.000 0.405 241 S N 0.852 116.327 115.700 -0.375 0.000 2.843 241 S HA 0.309 4.779 4.470 -0.000 0.000 0.249 241 S C -0.665 173.831 174.600 -0.174 0.000 1.047 241 S CA -0.133 57.942 58.200 -0.208 0.000 1.042 241 S CB 0.170 63.284 63.200 -0.144 0.000 0.936 241 S HN 0.544 nan 8.310 nan 0.000 0.531 242 E N 1.877 121.949 120.200 -0.213 0.000 2.344 242 E HA 0.130 4.480 4.350 -0.000 0.000 0.270 242 E C 1.152 177.729 176.600 -0.039 0.000 1.021 242 E CA -0.124 56.223 56.400 -0.088 0.000 0.887 242 E CB 0.863 30.566 29.700 0.004 0.000 0.997 242 E HN 0.354 nan 8.360 nan 0.000 0.429 243 S N 1.552 117.239 115.700 -0.021 0.000 2.402 243 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 243 S C 0.912 175.520 174.600 0.013 0.000 1.021 243 S CA 0.485 58.682 58.200 -0.005 0.000 0.974 243 S CB 0.178 63.376 63.200 -0.002 0.000 0.800 243 S HN 0.202 nan 8.310 nan 0.000 0.484 244 S N 3.179 118.895 115.700 0.025 0.000 2.143 244 S HA 0.434 4.904 4.470 -0.000 0.000 0.188 244 S C -2.631 172.002 174.600 0.055 0.000 1.431 244 S CA -1.126 57.097 58.200 0.039 0.000 1.253 244 S CB 0.733 63.956 63.200 0.038 0.000 1.137 244 S HN 0.457 nan 8.310 nan 0.000 0.457 245 P HA 0.391 nan 4.420 nan 0.000 0.274 245 P C -0.328 176.992 177.300 0.034 0.000 1.237 245 P CA -0.188 62.959 63.100 0.079 0.000 0.793 245 P CB 0.605 32.361 31.700 0.095 0.000 0.977 246 E N 1.694 121.913 120.200 0.033 0.000 2.321 246 E HA 0.447 4.797 4.350 -0.000 0.000 0.278 246 E C -1.450 175.153 176.600 0.005 0.000 0.902 246 E CA -0.637 55.781 56.400 0.030 0.000 0.758 246 E CB 1.637 31.373 29.700 0.059 0.000 1.213 246 E HN 0.495 nan 8.360 nan 0.000 0.426 247 I N 0.126 120.703 120.570 0.012 0.000 2.769 247 I HA 0.663 4.833 4.170 -0.000 0.000 0.298 247 I C -2.726 173.453 176.117 0.105 0.000 1.128 247 I CA -2.802 58.504 61.300 0.010 0.000 1.031 247 I CB 2.460 40.423 38.000 -0.062 0.000 1.235 247 I HN 0.137 nan 8.210 nan 0.000 0.423 248 P HA 0.480 nan 4.420 nan 0.000 0.277 248 P C -0.918 176.382 177.300 -0.000 0.000 1.240 248 P CA -0.164 62.953 63.100 0.028 0.000 0.798 248 P CB 1.159 32.854 31.700 -0.009 0.000 0.979 249 I N 1.090 121.606 120.570 -0.090 0.000 2.436 249 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 249 I C -0.075 175.919 176.117 -0.205 0.000 1.010 249 I CA -0.280 60.906 61.300 -0.190 0.000 1.098 249 I CB 1.995 39.764 38.000 -0.386 0.000 1.266 249 I HN 0.101 nan 8.210 nan 0.000 0.434 250 T N 6.804 121.240 114.554 -0.197 0.000 2.807 250 T HA 0.560 4.910 4.350 -0.000 0.000 0.279 250 T C -0.469 174.071 174.700 -0.267 0.000 0.993 250 T CA -0.481 61.500 62.100 -0.198 0.000 0.970 250 T CB 1.388 70.174 68.868 -0.137 0.000 0.950 250 T HN 0.112 nan 8.240 nan 0.000 0.441 251 L N 3.471 124.500 121.223 -0.323 0.000 2.272 251 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 251 L C 0.489 177.216 176.870 -0.237 0.000 1.032 251 L CA -0.017 54.597 54.840 -0.376 0.000 0.810 251 L CB 1.326 42.999 42.059 -0.643 0.000 1.205 251 L HN 0.649 nan 8.230 nan 0.000 0.422 252 T N 4.980 119.439 114.554 -0.158 0.000 2.792 252 T HA 0.716 5.066 4.350 -0.000 0.000 0.280 252 T C -0.213 174.516 174.700 0.048 0.000 0.990 252 T CA -0.258 61.813 62.100 -0.047 0.000 0.960 252 T CB 0.903 69.723 68.868 -0.081 0.000 0.939 252 T HN 0.240 nan 8.240 nan 0.000 0.439 253 I N 2.170 122.811 120.570 0.118 0.000 2.545 253 I HA 0.699 4.869 4.170 -0.000 0.000 0.292 253 I C -0.294 175.935 176.117 0.188 0.000 1.040 253 I CA -1.227 60.148 61.300 0.126 0.000 1.068 253 I CB 1.982 39.946 38.000 -0.060 0.000 1.251 253 I HN 0.660 nan 8.210 nan 0.000 0.424 254 A N 7.409 130.268 122.820 0.065 0.000 2.304 254 A HA 0.807 5.127 4.320 -0.000 0.000 0.314 254 A C -2.691 174.813 177.584 -0.133 0.000 1.187 254 A CA -1.729 50.187 52.037 -0.203 0.000 0.810 254 A CB 0.749 19.246 19.000 -0.838 0.000 1.183 254 A HN 0.321 nan 8.150 nan 0.000 0.487 255 P HA 0.250 nan 4.420 nan 0.000 0.267 255 P C -0.608 176.525 177.300 -0.279 0.000 1.200 255 P CA 0.536 63.463 63.100 -0.289 0.000 0.772 255 P CB 0.409 31.923 31.700 -0.309 0.000 0.855 256 M N 1.361 120.741 119.600 -0.366 0.000 2.393 256 M HA 0.256 4.736 4.480 -0.000 0.000 0.299 256 M C -0.204 175.880 176.300 -0.359 0.000 1.103 256 M CA -0.576 54.543 55.300 -0.301 0.000 0.910 256 M CB 1.819 34.233 32.600 -0.310 0.000 1.659 256 M HN 0.327 nan 8.290 nan 0.000 0.445 257 C N 1.356 120.430 119.300 -0.376 0.000 4.114 257 C HA -0.144 4.316 4.460 -0.000 0.000 0.300 257 C C 0.864 175.404 174.990 -0.751 0.000 1.423 257 C CA -0.227 58.272 59.018 -0.865 0.000 2.034 257 C CB -3.699 23.436 27.740 -1.009 0.000 1.299 257 C HN 1.010 nan 8.230 nan 0.000 0.727 258 C N 0.618 119.722 119.300 -0.327 0.000 2.452 258 C HA 0.769 5.229 4.460 -0.000 0.000 0.379 258 C C 0.205 175.050 174.990 -0.242 0.000 1.275 258 C CA -0.295 58.540 59.018 -0.305 0.000 2.056 258 C CB 0.531 28.229 27.740 -0.069 0.000 2.506 258 C HN 0.806 nan 8.230 nan 0.000 0.560 259 E N 1.781 121.655 120.200 -0.543 0.000 2.340 259 E HA 0.749 5.099 4.350 -0.000 0.000 0.273 259 E C -1.840 174.241 176.600 -0.866 0.000 0.891 259 E CA -0.639 55.520 56.400 -0.402 0.000 0.757 259 E CB 1.516 31.177 29.700 -0.064 0.000 1.231 259 E HN 0.608 nan 8.360 nan 0.000 0.439 260 F N 0.957 120.756 119.950 -0.253 0.000 2.540 260 F HA 0.483 5.010 4.527 0.000 0.000 0.317 260 F C -0.239 175.347 175.800 -0.357 0.000 1.104 260 F CA -0.703 57.038 58.000 -0.433 0.000 0.913 260 F CB 2.250 40.705 39.000 -0.909 0.000 1.170 260 F HN 0.455 nan 8.300 nan 0.000 0.450 261 N N -0.341 118.345 118.700 -0.024 0.000 2.312 261 N HA 0.646 5.386 4.740 -0.000 0.000 0.296 261 N C -0.282 175.395 175.510 0.279 0.000 1.193 261 N CA -0.385 52.727 53.050 0.104 0.000 0.773 261 N CB 2.023 40.532 38.487 0.036 0.000 1.435 261 N HN 0.908 nan 8.380 nan 0.000 0.484 262 G N 0.585 109.572 108.800 0.311 0.000 2.401 262 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.283 262 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.283 262 G C -0.676 174.412 174.900 0.314 0.000 1.117 262 G CA -0.437 44.865 45.100 0.338 0.000 1.051 262 G HN 0.441 nan 8.290 nan 0.000 0.510 263 L N 0.354 121.723 121.223 0.244 0.000 2.455 263 L HA 0.776 5.116 4.340 -0.000 0.000 0.272 263 L C 0.770 177.657 176.870 0.027 0.000 1.174 263 L CA 0.386 55.224 54.840 -0.003 0.000 0.869 263 L CB 0.300 42.320 42.059 -0.064 0.000 1.130 263 L HN 0.711 nan 8.230 nan 0.000 0.474 264 R N 2.368 122.884 120.500 0.027 0.000 3.519 264 R HA 0.502 4.842 4.340 -0.000 0.000 0.258 264 R C -0.748 175.617 176.300 0.108 0.000 1.147 264 R CA -0.830 55.303 56.100 0.054 0.000 0.950 264 R CB -0.084 30.239 30.300 0.039 0.000 1.538 264 R HN 0.595 nan 8.270 nan 0.000 0.427 265 N N 1.152 119.888 118.700 0.059 0.000 2.399 265 N HA 0.075 4.815 4.740 -0.000 0.000 0.250 265 N C -0.257 175.166 175.510 -0.145 0.000 1.272 265 N CA -0.397 52.673 53.050 0.033 0.000 0.928 265 N CB 0.916 39.398 38.487 -0.009 0.000 1.158 265 N HN 0.492 nan 8.380 nan 0.000 0.463 266 I N 0.325 120.623 120.570 -0.453 0.000 2.588 266 I HA -0.038 4.132 4.170 -0.000 0.000 0.283 266 I C 0.038 175.961 176.117 -0.324 0.000 1.119 266 I CA -0.077 60.793 61.300 -0.716 0.000 1.419 266 I CB 0.479 37.788 38.000 -1.151 0.000 1.394 266 I HN 0.467 nan 8.210 nan 0.000 0.562 267 T N 8.624 123.058 114.554 -0.199 0.000 2.853 267 T HA 0.246 4.596 4.350 -0.000 0.000 0.298 267 T C -0.009 174.528 174.700 -0.272 0.000 0.978 267 T CA 0.055 62.088 62.100 -0.112 0.000 1.152 267 T CB -0.030 68.906 68.868 0.112 0.000 0.914 267 T HN 0.346 nan 8.240 nan 0.000 0.539 268 L N 6.648 127.740 121.223 -0.219 0.000 2.387 268 L HA 0.347 4.687 4.340 -0.000 0.000 0.259 268 L C -1.818 174.945 176.870 -0.179 0.000 1.050 268 L CA -1.841 52.851 54.840 -0.246 0.000 0.922 268 L CB 0.576 42.528 42.059 -0.178 0.000 1.280 268 L HN 0.450 nan 8.230 nan 0.000 0.449 269 P HA 0.170 nan 4.420 nan 0.000 0.274 269 P C -0.594 176.677 177.300 -0.048 0.000 1.237 269 P CA -0.666 62.385 63.100 -0.082 0.000 0.793 269 P CB 0.819 32.550 31.700 0.052 0.000 0.977 270 R N 2.324 122.801 120.500 -0.039 0.000 2.248 270 R HA 0.217 4.557 4.340 -0.000 0.000 0.337 270 R C 0.311 176.668 176.300 0.095 0.000 1.106 270 R CA -0.149 55.951 56.100 0.000 0.000 0.959 270 R CB -0.518 29.767 30.300 -0.026 0.000 1.075 270 R HN 0.510 nan 8.270 nan 0.000 0.480 271 L N 2.410 123.686 121.223 0.089 0.000 2.513 271 L HA 0.125 4.465 4.340 -0.000 0.000 0.222 271 L C 0.439 177.352 176.870 0.072 0.000 1.096 271 L CA 0.342 55.256 54.840 0.123 0.000 0.857 271 L CB 0.241 42.361 42.059 0.103 0.000 1.026 271 L HN 0.594 nan 8.230 nan 0.000 0.469 272 Q N 0.000 119.826 119.800 0.043 0.000 2.315 272 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 272 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 272 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 272 Q HN 0.000 nan 8.270 nan 0.000 0.481