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 1asj_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 0.000 176.623 176.600 0.038 0.000 1.382 5 E CA 0.000 56.466 56.400 0.111 0.000 0.976 5 E CB 0.000 29.870 29.700 0.284 0.000 0.812 6 A N 2.409 125.246 122.820 0.028 0.000 2.225 6 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 6 A C 1.710 179.276 177.584 -0.031 0.000 1.164 6 A CA 1.164 53.200 52.037 -0.002 0.000 0.710 6 A CB -0.609 18.395 19.000 0.006 0.000 0.780 6 A HN 0.649 nan 8.150 nan 0.000 0.473 7 C N -0.765 118.511 119.300 -0.039 0.000 2.559 7 C HA 0.464 4.924 4.460 -0.000 0.000 0.300 7 C C 1.934 176.716 174.990 -0.348 0.000 1.288 7 C CA 0.572 59.508 59.018 -0.137 0.000 1.699 7 C CB -1.929 25.776 27.740 -0.058 0.000 1.819 7 C HN 1.164 nan 8.230 nan 0.000 0.600 8 G N 0.047 108.697 108.800 -0.252 0.000 2.217 8 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 8 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 8 G C -0.063 174.677 174.900 -0.267 0.000 0.990 8 G CA 0.216 45.153 45.100 -0.272 0.000 0.627 8 G HN 0.542 nan 8.290 nan 0.000 0.522 9 Y N 1.796 122.093 120.300 -0.005 0.000 2.632 9 Y HA 0.500 5.050 4.550 -0.000 0.000 0.329 9 Y C 0.946 176.844 175.900 -0.004 0.000 1.174 9 Y CA 0.453 58.550 58.100 -0.005 0.000 1.469 9 Y CB 1.113 39.569 38.460 -0.006 0.000 1.242 9 Y HN 0.230 nan 8.280 nan 0.000 0.540 10 S N 1.297 117.090 115.700 0.154 0.000 2.542 10 S HA 0.248 4.718 4.470 -0.000 0.000 0.293 10 S C 0.605 175.248 174.600 0.072 0.000 1.089 10 S CA -0.809 57.441 58.200 0.083 0.000 0.961 10 S CB 1.275 64.500 63.200 0.043 0.000 1.062 10 S HN 0.717 nan 8.310 nan 0.000 0.483 11 D N 1.981 122.411 120.400 0.050 0.000 2.182 11 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 11 D C 1.796 178.114 176.300 0.031 0.000 0.986 11 D CA 1.441 55.463 54.000 0.036 0.000 0.847 11 D CB 0.200 41.017 40.800 0.028 0.000 0.942 11 D HN 0.569 nan 8.370 nan 0.000 0.467 12 R N -1.019 119.498 120.500 0.029 0.000 2.210 12 R HA 0.154 4.494 4.340 -0.000 0.000 0.203 12 R C 0.011 176.326 176.300 0.024 0.000 1.010 12 R CA 0.203 56.317 56.100 0.023 0.000 1.008 12 R CB 0.857 31.167 30.300 0.017 0.000 0.923 12 R HN -0.009 nan 8.270 nan 0.000 0.469 13 V N 2.988 122.922 119.914 0.033 0.000 2.313 13 V HA 0.347 4.467 4.120 -0.000 0.000 0.278 13 V C -0.424 175.694 176.094 0.040 0.000 1.017 13 V CA -0.435 61.884 62.300 0.032 0.000 0.823 13 V CB 1.209 33.051 31.823 0.032 0.000 1.010 13 V HN 0.109 nan 8.190 nan 0.000 0.443 14 L N 3.985 125.220 121.223 0.020 0.000 2.341 14 L HA 0.707 5.047 4.340 -0.000 0.000 0.267 14 L C -0.493 176.366 176.870 -0.018 0.000 1.009 14 L CA -0.630 54.216 54.840 0.011 0.000 0.819 14 L CB 2.396 44.458 42.059 0.006 0.000 1.323 14 L HN 0.561 nan 8.230 nan 0.000 0.425 15 Q N 2.569 122.361 119.800 -0.014 0.000 2.292 15 Q HA 0.612 4.952 4.340 -0.000 0.000 0.270 15 Q C -1.928 174.064 176.000 -0.014 0.000 1.024 15 Q CA -0.572 55.213 55.803 -0.031 0.000 0.768 15 Q CB 2.027 30.760 28.738 -0.007 0.000 1.250 15 Q HN 0.566 nan 8.270 nan 0.000 0.447 16 L N 2.580 123.784 121.223 -0.032 0.000 2.322 16 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 16 L C -0.539 176.421 176.870 0.150 0.000 1.014 16 L CA -0.838 54.046 54.840 0.073 0.000 0.815 16 L CB 2.055 44.179 42.059 0.107 0.000 1.247 16 L HN 0.557 nan 8.230 nan 0.000 0.421 17 T N 4.370 119.017 114.554 0.156 0.000 2.890 17 T HA 0.624 4.974 4.350 -0.000 0.000 0.295 17 T C -0.480 174.265 174.700 0.075 0.000 0.993 17 T CA -0.322 61.858 62.100 0.132 0.000 0.979 17 T CB 1.238 70.141 68.868 0.059 0.000 0.967 17 T HN 0.311 nan 8.240 nan 0.000 0.441 18 L N 2.918 124.154 121.223 0.021 0.000 2.381 18 L HA 0.669 5.009 4.340 -0.000 0.000 0.274 18 L C 1.054 177.849 176.870 -0.125 0.000 0.988 18 L CA -0.307 54.443 54.840 -0.149 0.000 0.824 18 L CB 1.556 43.331 42.059 -0.473 0.000 1.263 18 L HN 0.919 nan 8.230 nan 0.000 0.410 19 G N 3.298 112.048 108.800 -0.083 0.000 2.583 19 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.292 19 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.292 19 G C 0.403 175.283 174.900 -0.033 0.000 1.203 19 G CA 0.593 45.656 45.100 -0.062 0.000 0.987 19 G HN 0.943 nan 8.290 nan 0.000 0.554 20 N N 1.043 119.723 118.700 -0.032 0.000 2.322 20 N HA 0.332 5.072 4.740 -0.000 0.000 0.216 20 N C 0.380 175.892 175.510 0.003 0.000 1.144 20 N CA 0.938 53.982 53.050 -0.010 0.000 0.830 20 N CB 0.073 38.555 38.487 -0.008 0.000 1.034 20 N HN 1.249 nan 8.380 nan 0.000 0.484 21 S N -1.900 113.813 115.700 0.021 0.000 2.526 21 S HA 0.675 5.145 4.470 -0.000 0.000 0.293 21 S C -0.655 174.035 174.600 0.150 0.000 1.092 21 S CA -0.676 57.575 58.200 0.084 0.000 0.980 21 S CB 1.937 65.222 63.200 0.140 0.000 1.048 21 S HN 0.028 nan 8.310 nan 0.000 0.483 22 T N 2.721 117.322 114.554 0.078 0.000 2.848 22 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 22 T C -0.695 173.938 174.700 -0.112 0.000 0.995 22 T CA -0.452 61.662 62.100 0.023 0.000 0.970 22 T CB 0.712 69.581 68.868 0.001 0.000 0.976 22 T HN 0.659 nan 8.240 nan 0.000 0.441 23 I N 3.362 123.793 120.570 -0.232 0.000 2.406 23 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 23 I C 0.501 176.466 176.117 -0.254 0.000 0.999 23 I CA -0.696 60.378 61.300 -0.378 0.000 1.124 23 I CB 1.968 39.487 38.000 -0.801 0.000 1.289 23 I HN 0.657 nan 8.210 nan 0.000 0.441 24 T N 1.078 115.524 114.554 -0.181 0.000 2.888 24 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 24 T C -0.428 174.217 174.700 -0.091 0.000 1.017 24 T CA -0.701 61.333 62.100 -0.110 0.000 1.022 24 T CB 2.085 70.916 68.868 -0.062 0.000 1.013 24 T HN 0.552 nan 8.240 nan 0.000 0.465 25 T N 1.118 115.640 114.554 -0.053 0.000 2.956 25 T HA 0.383 4.733 4.350 -0.000 0.000 0.312 25 T C -0.240 174.459 174.700 -0.001 0.000 1.151 25 T CA -0.609 61.485 62.100 -0.011 0.000 1.024 25 T CB 1.881 70.769 68.868 0.034 0.000 1.140 25 T HN 0.731 nan 8.240 nan 0.000 0.473 26 Q N 1.904 121.705 119.800 0.002 0.000 2.189 26 Q HA 0.267 4.607 4.340 -0.000 0.000 0.223 26 Q C -0.240 175.763 176.000 0.006 0.000 0.828 26 Q CA 0.048 55.853 55.803 0.003 0.000 0.967 26 Q CB 1.238 29.974 28.738 -0.003 0.000 1.139 26 Q HN 0.668 nan 8.270 nan 0.000 0.497 27 E N 0.952 121.156 120.200 0.007 0.000 4.139 27 E HA 0.371 4.721 4.350 -0.000 0.000 0.227 27 E C -1.115 175.490 176.600 0.008 0.000 1.187 27 E CA -0.286 56.117 56.400 0.006 0.000 1.324 27 E CB 1.306 31.007 29.700 0.001 0.000 1.207 27 E HN 0.155 nan 8.360 nan 0.000 0.422 28 A N 0.781 123.611 122.820 0.016 0.000 2.264 28 A HA 0.756 5.076 4.320 -0.000 0.000 0.304 28 A C 0.302 177.893 177.584 0.011 0.000 1.100 28 A CA -0.313 51.734 52.037 0.018 0.000 0.839 28 A CB 0.867 19.886 19.000 0.033 0.000 1.121 28 A HN 0.365 nan 8.150 nan 0.000 0.496 29 A N 2.259 125.082 122.820 0.004 0.000 3.218 29 A HA 0.541 4.861 4.320 -0.000 0.000 0.321 29 A C 0.484 178.068 177.584 0.001 0.000 1.012 29 A CA -0.231 51.808 52.037 0.003 0.000 0.948 29 A CB -0.878 18.121 19.000 -0.001 0.000 1.050 29 A HN 1.167 nan 8.150 nan 0.000 0.492 30 N N 0.161 118.867 118.700 0.011 0.000 3.057 30 N HA -0.207 4.533 4.740 -0.000 0.000 0.194 30 N C -0.085 175.433 175.510 0.013 0.000 0.872 30 N CA 1.511 54.569 53.050 0.014 0.000 0.916 30 N CB -0.809 37.684 38.487 0.009 0.000 0.864 30 N HN 1.313 nan 8.380 nan 0.000 0.641 31 S N -1.565 114.144 115.700 0.015 0.000 2.579 31 S HA 0.704 5.174 4.470 -0.000 0.000 0.272 31 S C -0.904 173.693 174.600 -0.006 0.000 1.141 31 S CA -0.758 57.447 58.200 0.008 0.000 0.843 31 S CB 2.126 65.351 63.200 0.041 0.000 1.122 31 S HN 0.497 nan 8.310 nan 0.000 0.468 32 V N 1.753 121.640 119.914 -0.045 0.000 2.435 32 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 32 V C -0.694 175.351 176.094 -0.081 0.000 1.030 32 V CA -0.568 61.688 62.300 -0.074 0.000 0.881 32 V CB 1.635 33.377 31.823 -0.135 0.000 0.983 32 V HN 0.812 nan 8.190 nan 0.000 0.445 33 V N 4.904 124.794 119.914 -0.040 0.000 2.313 33 V HA 0.513 4.633 4.120 -0.000 0.000 0.278 33 V C 0.643 176.700 176.094 -0.061 0.000 1.017 33 V CA -0.842 61.428 62.300 -0.049 0.000 0.823 33 V CB 1.301 33.190 31.823 0.111 0.000 1.010 33 V HN 0.985 nan 8.190 nan 0.000 0.443 34 A N 4.365 127.095 122.820 -0.149 0.000 2.561 34 A HA 0.324 4.644 4.320 -0.000 0.000 0.251 34 A C 0.419 177.981 177.584 -0.038 0.000 1.062 34 A CA 0.327 52.230 52.037 -0.223 0.000 0.761 34 A CB -0.813 18.031 19.000 -0.261 0.000 0.986 34 A HN 1.099 nan 8.150 nan 0.000 0.510 35 Y N 0.425 120.802 120.300 0.128 0.000 4.079 35 Y HA -0.281 4.269 4.550 -0.000 0.000 0.223 35 Y C 1.724 177.683 175.900 0.099 0.000 1.155 35 Y CA 1.415 59.587 58.100 0.120 0.000 1.805 35 Y CB -1.885 36.660 38.460 0.142 0.000 1.571 35 Y HN 2.105 nan 8.280 nan 0.000 0.654 36 G N -0.654 108.252 108.800 0.176 0.000 2.180 36 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.263 36 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.263 36 G C 0.355 175.367 174.900 0.186 0.000 0.989 36 G CA 0.419 45.614 45.100 0.158 0.000 0.692 36 G HN 0.339 nan 8.290 nan 0.000 0.526 37 R N -0.367 120.255 120.500 0.204 0.000 2.215 37 R HA 0.219 4.559 4.340 -0.000 0.000 0.336 37 R C 0.155 176.567 176.300 0.186 0.000 0.996 37 R CA -0.892 55.330 56.100 0.204 0.000 0.847 37 R CB 0.670 31.093 30.300 0.204 0.000 1.127 37 R HN 0.367 nan 8.270 nan 0.000 0.465 38 W N 5.651 126.979 121.300 0.047 0.000 2.170 38 W HA 0.166 4.826 4.660 0.000 0.000 0.336 38 W C -2.037 174.490 176.519 0.013 0.000 1.283 38 W CA -1.517 55.838 57.345 0.018 0.000 1.224 38 W CB 0.768 30.230 29.460 0.003 0.000 1.132 38 W HN 0.323 nan 8.180 nan 0.000 0.571 39 P HA -0.028 nan 4.420 nan 0.000 0.267 39 P C -1.100 176.215 177.300 0.026 0.000 1.200 39 P CA 0.719 63.749 63.100 -0.116 0.000 0.772 39 P CB 0.602 32.129 31.700 -0.288 0.000 0.855 40 E N 0.875 121.054 120.200 -0.035 0.000 2.383 40 E HA 0.352 4.702 4.350 -0.000 0.000 0.275 40 E C -1.124 175.398 176.600 -0.131 0.000 0.918 40 E CA -0.939 55.451 56.400 -0.017 0.000 0.764 40 E CB 0.696 30.444 29.700 0.079 0.000 1.252 40 E HN 0.194 nan 8.360 nan 0.000 0.449 41 Y N 0.712 121.008 120.300 -0.007 0.000 2.357 41 Y HA 0.137 4.687 4.550 -0.000 0.000 0.340 41 Y C 0.568 176.443 175.900 -0.042 0.000 1.260 41 Y CA -0.461 57.610 58.100 -0.048 0.000 1.425 41 Y CB 0.525 38.959 38.460 -0.043 0.000 1.326 41 Y HN 0.478 nan 8.280 nan 0.000 0.580 42 L N 3.698 124.990 121.223 0.116 0.000 2.477 42 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 42 L C -0.186 176.718 176.870 0.056 0.000 1.157 42 L CA -0.141 54.728 54.840 0.048 0.000 0.889 42 L CB -0.086 41.967 42.059 -0.010 0.000 1.158 42 L HN 0.512 nan 8.230 nan 0.000 0.473 43 R N 3.769 124.300 120.500 0.050 0.000 2.590 43 R HA 0.058 4.398 4.340 -0.000 0.000 0.274 43 R C 0.770 177.085 176.300 0.024 0.000 1.061 43 R CA -0.429 55.695 56.100 0.040 0.000 1.081 43 R CB 0.323 30.646 30.300 0.040 0.000 0.984 43 R HN 0.632 nan 8.270 nan 0.000 0.448 44 D N 0.917 121.326 120.400 0.016 0.000 2.172 44 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 44 D C 1.704 178.012 176.300 0.013 0.000 0.999 44 D CA 2.172 56.178 54.000 0.010 0.000 0.856 44 D CB -0.225 40.579 40.800 0.006 0.000 0.934 44 D HN 0.581 nan 8.370 nan 0.000 0.453 45 S N 0.130 115.839 115.700 0.016 0.000 2.419 45 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 45 S C 1.538 176.149 174.600 0.018 0.000 1.016 45 S CA 0.778 58.988 58.200 0.016 0.000 0.974 45 S CB -0.226 62.984 63.200 0.017 0.000 0.786 45 S HN 0.368 nan 8.310 nan 0.000 0.492 46 E N 1.092 121.305 120.200 0.021 0.000 2.498 46 E HA 0.429 4.779 4.350 -0.000 0.000 0.203 46 E C 0.652 177.264 176.600 0.019 0.000 1.013 46 E CA 0.010 56.424 56.400 0.023 0.000 0.927 46 E CB 0.375 30.094 29.700 0.031 0.000 1.012 46 E HN 0.613 nan 8.360 nan 0.000 0.482 47 A N 1.588 124.416 122.820 0.014 0.000 2.547 47 A HA -0.037 4.283 4.320 -0.000 0.000 0.233 47 A C 0.656 178.245 177.584 0.009 0.000 1.067 47 A CA 0.528 52.569 52.037 0.007 0.000 0.763 47 A CB 0.278 19.281 19.000 0.005 0.000 1.007 47 A HN 0.289 nan 8.150 nan 0.000 0.506 48 N N -0.096 118.606 118.700 0.004 0.000 3.225 48 N HA 0.122 4.862 4.740 -0.000 0.000 0.250 48 N C -2.043 173.476 175.510 0.015 0.000 0.980 48 N CA -0.175 52.882 53.050 0.011 0.000 1.117 48 N CB 0.071 38.565 38.487 0.011 0.000 1.488 48 N HN 0.526 nan 8.380 nan 0.000 0.833 49 P HA 0.023 nan 4.420 nan 0.000 0.264 49 P C 0.876 178.192 177.300 0.026 0.000 1.193 49 P CA 0.196 63.311 63.100 0.026 0.000 0.763 49 P CB 1.028 32.736 31.700 0.014 0.000 0.810 50 V N -0.433 119.502 119.914 0.036 0.000 3.406 50 V HA -0.006 4.114 4.120 -0.000 0.000 0.263 50 V C 0.644 176.755 176.094 0.029 0.000 1.172 50 V CA 0.278 62.595 62.300 0.028 0.000 1.140 50 V CB -1.082 30.758 31.823 0.028 0.000 0.784 50 V HN 0.522 nan 8.190 nan 0.000 0.467 51 D N 0.585 121.010 120.400 0.041 0.000 2.399 51 D HA -0.023 4.617 4.640 -0.000 0.000 0.241 51 D C 0.175 176.495 176.300 0.034 0.000 1.133 51 D CA -0.261 53.766 54.000 0.045 0.000 0.890 51 D CB 0.533 41.374 40.800 0.068 0.000 1.201 51 D HN 0.209 nan 8.370 nan 0.000 0.432 52 Q N 1.548 121.366 119.800 0.030 0.000 2.339 52 Q HA 0.049 4.389 4.340 -0.000 0.000 0.308 52 Q C -1.992 174.025 176.000 0.028 0.000 1.097 52 Q CA -0.626 55.189 55.803 0.020 0.000 1.007 52 Q CB 0.164 28.914 28.738 0.019 0.000 1.051 52 Q HN 0.406 nan 8.270 nan 0.000 0.381 53 P HA 0.100 nan 4.420 nan 0.000 0.272 53 P C -0.778 176.532 177.300 0.017 0.000 1.230 53 P CA -0.153 62.948 63.100 0.002 0.000 0.788 53 P CB 0.538 32.224 31.700 -0.024 0.000 0.949 54 T N 1.414 115.987 114.554 0.032 0.000 2.767 54 T HA 0.303 4.653 4.350 -0.000 0.000 0.288 54 T C -0.155 174.618 174.700 0.123 0.000 0.963 54 T CA -0.519 61.624 62.100 0.072 0.000 1.019 54 T CB 0.448 69.375 68.868 0.098 0.000 0.923 54 T HN 0.312 nan 8.240 nan 0.000 0.468 55 E N 3.567 123.822 120.200 0.091 0.000 2.183 55 E HA 0.216 4.566 4.350 -0.000 0.000 0.250 55 E C -1.724 174.967 176.600 0.153 0.000 0.901 55 E CA -1.979 54.510 56.400 0.149 0.000 0.741 55 E CB 1.280 30.995 29.700 0.025 0.000 1.182 55 E HN 0.375 nan 8.360 nan 0.000 0.425 56 P HA -0.100 nan 4.420 nan 0.000 0.233 56 P C 0.300 177.685 177.300 0.141 0.000 1.167 56 P CA 0.648 63.841 63.100 0.156 0.000 0.770 56 P CB 0.273 32.077 31.700 0.174 0.000 0.837 57 D N -0.383 120.119 120.400 0.171 0.000 3.740 57 D HA -0.280 4.360 4.640 -0.000 0.000 0.147 57 D C 1.240 177.598 176.300 0.096 0.000 0.885 57 D CA 2.993 57.077 54.000 0.140 0.000 1.051 57 D CB -1.100 39.760 40.800 0.101 0.000 0.480 57 D HN -0.041 nan 8.370 nan 0.000 0.469 58 V N -2.011 117.937 119.914 0.058 0.000 2.720 58 V HA 0.075 4.195 4.120 -0.000 0.000 0.256 58 V C 2.381 178.496 176.094 0.034 0.000 1.082 58 V CA 2.658 64.972 62.300 0.024 0.000 1.101 58 V CB -1.515 30.314 31.823 0.011 0.000 0.693 58 V HN 0.671 nan 8.190 nan 0.000 0.479 59 A N 0.164 123.028 122.820 0.073 0.000 2.015 59 A HA 0.350 4.670 4.320 -0.000 0.000 0.219 59 A C 2.278 179.967 177.584 0.173 0.000 1.163 59 A CA 1.839 53.936 52.037 0.100 0.000 0.646 59 A CB -0.465 18.595 19.000 0.099 0.000 0.806 59 A HN 0.929 nan 8.150 nan 0.000 0.448 60 A N -2.287 120.658 122.820 0.208 0.000 2.192 60 A HA 0.277 4.597 4.320 -0.000 0.000 0.208 60 A C 0.795 178.516 177.584 0.229 0.000 1.220 60 A CA 0.461 52.712 52.037 0.356 0.000 0.900 60 A CB -0.098 19.189 19.000 0.478 0.000 0.937 60 A HN 0.425 nan 8.150 nan 0.000 0.487 61 C N 2.483 121.824 119.300 0.070 0.000 2.203 61 C HA 0.647 5.107 4.460 -0.000 0.000 0.413 61 C C 0.521 175.378 174.990 -0.221 0.000 1.054 61 C CA -0.699 58.274 59.018 -0.076 0.000 1.496 61 C CB -2.187 25.523 27.740 -0.050 0.000 1.573 61 C HN 0.605 nan 8.230 nan 0.000 0.498 62 R N -0.545 119.736 120.500 -0.366 0.000 2.734 62 R HA 0.568 4.908 4.340 -0.000 0.000 0.271 62 R C -1.462 174.434 176.300 -0.673 0.000 1.021 62 R CA -0.809 54.986 56.100 -0.508 0.000 0.893 62 R CB 0.575 30.632 30.300 -0.405 0.000 1.244 62 R HN 0.057 nan 8.270 nan 0.000 0.464 63 F N 2.034 121.779 119.950 -0.342 0.000 2.487 63 F HA 0.234 4.761 4.527 -0.000 0.000 0.364 63 F C -0.392 175.222 175.800 -0.311 0.000 1.126 63 F CA 0.079 57.917 58.000 -0.270 0.000 1.135 63 F CB 0.084 38.985 39.000 -0.164 0.000 1.127 63 F HN 0.292 nan 8.300 nan 0.000 0.559 64 Y N 1.462 121.834 120.300 0.119 0.000 2.367 64 Y HA 0.274 4.824 4.550 0.000 0.000 0.342 64 Y C 0.747 176.662 175.900 0.026 0.000 0.979 64 Y CA -0.870 57.263 58.100 0.055 0.000 1.161 64 Y CB 0.674 39.142 38.460 0.013 0.000 1.155 64 Y HN 0.362 nan 8.280 nan 0.000 0.503 65 T N 5.701 120.347 114.554 0.153 0.000 2.749 65 T HA 0.366 4.716 4.350 -0.000 0.000 0.295 65 T C 0.516 175.230 174.700 0.023 0.000 0.936 65 T CA -0.549 61.579 62.100 0.047 0.000 1.060 65 T CB 0.018 68.893 68.868 0.013 0.000 0.904 65 T HN 0.374 nan 8.240 nan 0.000 0.500 66 L N 1.943 123.137 121.223 -0.050 0.000 2.482 66 L HA 0.368 4.708 4.340 -0.000 0.000 0.242 66 L C 0.712 177.560 176.870 -0.037 0.000 1.210 66 L CA -1.016 53.788 54.840 -0.060 0.000 0.819 66 L CB 0.247 42.207 42.059 -0.165 0.000 1.203 66 L HN 0.463 nan 8.230 nan 0.000 0.495 67 D N 0.418 120.822 120.400 0.007 0.000 2.424 67 D HA 0.087 4.727 4.640 -0.000 0.000 0.244 67 D C -0.136 176.167 176.300 0.005 0.000 1.134 67 D CA 0.229 54.242 54.000 0.021 0.000 0.881 67 D CB 0.973 41.805 40.800 0.053 0.000 1.191 67 D HN 0.396 nan 8.370 nan 0.000 0.445 68 T N 1.403 115.950 114.554 -0.011 0.000 2.851 68 T HA 0.329 4.679 4.350 -0.000 0.000 0.298 68 T C 0.562 175.254 174.700 -0.013 0.000 0.977 68 T CA -0.606 61.473 62.100 -0.036 0.000 1.126 68 T CB 0.801 69.648 68.868 -0.035 0.000 0.916 68 T HN 0.220 nan 8.240 nan 0.000 0.529 69 V N 0.908 120.787 119.914 -0.059 0.000 3.193 69 V HA 0.879 4.999 4.120 -0.000 0.000 0.320 69 V C 0.027 176.115 176.094 -0.011 0.000 1.112 69 V CA -0.944 61.339 62.300 -0.029 0.000 1.026 69 V CB 1.982 33.721 31.823 -0.141 0.000 1.128 69 V HN 0.734 nan 8.190 nan 0.000 0.452 70 S N 1.433 117.213 115.700 0.133 0.000 2.478 70 S HA 0.475 4.945 4.470 -0.000 0.000 0.312 70 S C -1.276 173.586 174.600 0.436 0.000 1.094 70 S CA -0.476 57.847 58.200 0.206 0.000 1.081 70 S CB 0.790 64.096 63.200 0.176 0.000 1.007 70 S HN 0.966 nan 8.310 nan 0.000 0.475 71 W N 6.266 127.683 121.300 0.195 0.000 2.331 71 W HA 0.554 5.214 4.660 -0.000 0.000 0.306 71 W C 0.061 176.725 176.519 0.241 0.000 1.162 71 W CA -0.697 56.858 57.345 0.349 0.000 1.232 71 W CB 0.510 30.123 29.460 0.256 0.000 1.235 71 W HN 0.756 nan 8.180 nan 0.000 0.479 72 T N 2.313 117.146 114.554 0.466 0.000 2.858 72 T HA 0.373 4.723 4.350 -0.000 0.000 0.285 72 T C 0.813 175.603 174.700 0.151 0.000 1.052 72 T CA -0.774 61.426 62.100 0.168 0.000 1.009 72 T CB 1.888 70.853 68.868 0.161 0.000 1.241 72 T HN 0.384 nan 8.240 nan 0.000 0.542 73 K N 0.410 120.853 120.400 0.072 0.000 2.280 73 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 73 K C 1.302 177.975 176.600 0.121 0.000 1.047 73 K CA 1.129 57.466 56.287 0.083 0.000 0.942 73 K CB 0.013 32.542 32.500 0.049 0.000 0.739 73 K HN 0.642 nan 8.250 nan 0.000 0.457 74 E N 0.284 120.556 120.200 0.120 0.000 2.474 74 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 74 E C 0.128 176.782 176.600 0.090 0.000 1.039 74 E CA -0.014 56.444 56.400 0.097 0.000 0.881 74 E CB 0.024 29.767 29.700 0.072 0.000 0.970 74 E HN -0.096 nan 8.360 nan 0.000 0.486 75 S N 2.259 118.049 115.700 0.151 0.000 2.537 75 S HA 0.106 4.576 4.470 -0.000 0.000 0.286 75 S C 1.080 175.620 174.600 -0.100 0.000 1.299 75 S CA -0.216 57.994 58.200 0.017 0.000 1.067 75 S CB 0.851 64.169 63.200 0.197 0.000 0.864 75 S HN 0.112 nan 8.310 nan 0.000 0.494 76 R N 1.577 121.936 120.500 -0.236 0.000 2.282 76 R HA 0.326 4.666 4.340 -0.000 0.000 0.195 76 R C 1.077 177.230 176.300 -0.247 0.000 0.909 76 R CA 0.401 56.411 56.100 -0.150 0.000 1.039 76 R CB -0.204 30.072 30.300 -0.040 0.000 1.015 76 R HN 0.856 nan 8.270 nan 0.000 0.513 77 G N -0.314 108.123 108.800 -0.605 0.000 2.339 77 G HA2 0.098 4.058 3.960 -0.000 0.000 0.381 77 G HA3 0.098 4.058 3.960 -0.000 0.000 0.381 77 G C -1.710 172.936 174.900 -0.424 0.000 1.400 77 G CA -1.013 43.815 45.100 -0.453 0.000 1.002 77 G HN 0.012 nan 8.290 nan 0.000 0.633 78 W N -0.080 121.393 121.300 0.288 0.000 3.033 78 W HA 0.739 5.399 4.660 -0.000 0.000 0.336 78 W C -0.490 176.047 176.519 0.030 0.000 1.173 78 W CA -1.202 56.114 57.345 -0.048 0.000 1.185 78 W CB 2.176 31.474 29.460 -0.269 0.000 1.425 78 W HN 0.915 nan 8.180 nan 0.000 0.536 79 W N 0.900 121.981 121.300 -0.365 0.000 3.107 79 W HA 0.685 5.345 4.660 -0.000 0.000 0.331 79 W C -1.804 174.357 176.519 -0.596 0.000 1.204 79 W CA -1.631 55.552 57.345 -0.270 0.000 1.184 79 W CB 1.215 30.541 29.460 -0.223 0.000 1.421 79 W HN 0.421 nan 8.180 nan 0.000 0.544 80 W N 1.504 123.047 121.300 0.405 0.000 3.083 80 W HA 0.386 5.046 4.660 0.000 0.000 0.333 80 W C -0.564 176.127 176.519 0.286 0.000 1.217 80 W CA -0.996 56.497 57.345 0.247 0.000 1.170 80 W CB 2.551 32.051 29.460 0.067 0.000 1.437 80 W HN 0.025 nan 8.180 nan 0.000 0.557 81 K N 1.905 122.563 120.400 0.430 0.000 2.267 81 K HA 0.723 5.043 4.320 -0.000 0.000 0.246 81 K C -0.849 175.846 176.600 0.158 0.000 0.954 81 K CA -1.072 55.374 56.287 0.265 0.000 0.824 81 K CB 2.131 34.768 32.500 0.229 0.000 1.167 81 K HN 0.391 nan 8.250 nan 0.000 0.431 82 L N 3.074 124.348 121.223 0.085 0.000 2.365 82 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 82 L C -1.555 175.393 176.870 0.131 0.000 1.000 82 L CA -1.767 53.059 54.840 -0.023 0.000 0.819 82 L CB 2.525 44.331 42.059 -0.422 0.000 1.284 82 L HN 0.378 nan 8.230 nan 0.000 0.418 83 P HA -0.058 nan 4.420 nan 0.000 0.245 83 P C 0.593 178.023 177.300 0.216 0.000 1.212 83 P CA 0.400 63.670 63.100 0.283 0.000 0.774 83 P CB 0.436 32.459 31.700 0.538 0.000 0.999 84 D N 1.888 122.385 120.400 0.161 0.000 2.126 84 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 84 D C 2.124 178.520 176.300 0.159 0.000 1.001 84 D CA 2.117 56.209 54.000 0.153 0.000 0.841 84 D CB -0.641 40.242 40.800 0.137 0.000 0.949 84 D HN 0.048 nan 8.370 nan 0.000 0.446 85 A N -0.259 122.654 122.820 0.156 0.000 1.997 85 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 85 A C 2.253 179.885 177.584 0.081 0.000 1.172 85 A CA 1.402 53.528 52.037 0.148 0.000 0.645 85 A CB -0.691 18.384 19.000 0.124 0.000 0.813 85 A HN 0.453 nan 8.150 nan 0.000 0.454 86 L N -0.602 120.669 121.223 0.080 0.000 2.607 86 L HA 0.036 4.376 4.340 -0.000 0.000 0.228 86 L C 2.326 179.321 176.870 0.209 0.000 1.123 86 L CA 0.428 55.306 54.840 0.063 0.000 0.890 86 L CB -0.288 41.727 42.059 -0.075 0.000 1.103 86 L HN 0.540 nan 8.230 nan 0.000 0.468 87 R N -0.209 120.427 120.500 0.226 0.000 2.226 87 R HA -0.182 4.158 4.340 -0.000 0.000 0.246 87 R C 0.243 176.702 176.300 0.266 0.000 1.161 87 R CA 1.628 57.864 56.100 0.227 0.000 0.997 87 R CB -0.409 30.050 30.300 0.265 0.000 0.870 87 R HN 0.321 nan 8.270 nan 0.000 0.465 88 D N 0.127 120.629 120.400 0.171 0.000 2.462 88 D HA 0.149 4.789 4.640 -0.000 0.000 0.221 88 D C -0.155 176.159 176.300 0.024 0.000 1.173 88 D CA 0.041 54.112 54.000 0.118 0.000 0.831 88 D CB 0.450 41.308 40.800 0.096 0.000 1.001 88 D HN 0.151 nan 8.370 nan 0.000 0.499 89 M N 0.926 120.485 119.600 -0.068 0.000 2.063 89 M HA 0.274 4.754 4.480 -0.000 0.000 0.348 89 M C 1.358 177.480 176.300 -0.297 0.000 1.180 89 M CA -0.164 54.918 55.300 -0.362 0.000 1.059 89 M CB 0.508 32.575 32.600 -0.888 0.000 1.544 89 M HN 0.058 nan 8.290 nan 0.000 0.447 90 G N 3.652 112.423 108.800 -0.048 0.000 2.629 90 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.335 90 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.335 90 G C 0.839 175.825 174.900 0.144 0.000 1.347 90 G CA 0.326 45.507 45.100 0.135 0.000 0.979 90 G HN 0.716 nan 8.290 nan 0.000 0.534 91 L N -0.200 121.146 121.223 0.205 0.000 2.376 91 L HA 0.108 4.448 4.340 -0.000 0.000 0.219 91 L C 2.553 179.515 176.870 0.153 0.000 1.133 91 L CA 1.103 56.035 54.840 0.154 0.000 0.816 91 L CB -0.384 41.761 42.059 0.144 0.000 0.933 91 L HN 0.484 nan 8.230 nan 0.000 0.449 92 F N 1.001 121.015 119.950 0.107 0.000 2.051 92 F HA -0.136 4.391 4.527 -0.000 0.000 0.296 92 F C 2.290 178.104 175.800 0.023 0.000 1.122 92 F CA 1.747 59.808 58.000 0.101 0.000 1.201 92 F CB -0.699 38.381 39.000 0.133 0.000 0.978 92 F HN -0.005 nan 8.300 nan 0.000 0.472 93 G N -0.199 108.635 108.800 0.057 0.000 2.442 93 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 93 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 93 G C 1.491 176.385 174.900 -0.009 0.000 1.141 93 G CA 0.782 45.873 45.100 -0.014 0.000 0.763 93 G HN 0.364 nan 8.290 nan 0.000 0.554 94 Q N 0.639 120.466 119.800 0.046 0.000 2.050 94 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 94 Q C 2.475 178.507 176.000 0.052 0.000 0.980 94 Q CA 0.895 56.776 55.803 0.130 0.000 0.840 94 Q CB -0.602 28.223 28.738 0.145 0.000 0.898 94 Q HN 0.478 nan 8.270 nan 0.000 0.424 95 N N 0.493 119.050 118.700 -0.238 0.000 2.166 95 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 95 N C 1.813 176.915 175.510 -0.681 0.000 1.019 95 N CA 1.051 53.752 53.050 -0.583 0.000 0.856 95 N CB -0.153 37.643 38.487 -1.152 0.000 0.993 95 N HN 0.284 nan 8.380 nan 0.000 0.426 96 M N -0.163 119.062 119.600 -0.625 0.000 2.067 96 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 96 M C 1.437 177.600 176.300 -0.228 0.000 1.069 96 M CA 1.664 56.741 55.300 -0.372 0.000 1.117 96 M CB -0.205 32.056 32.600 -0.565 0.000 1.334 96 M HN 0.009 nan 8.290 nan 0.000 0.407 97 Y N -1.026 119.233 120.300 -0.068 0.000 2.509 97 Y HA -0.130 4.420 4.550 0.000 0.000 0.293 97 Y C 1.673 177.478 175.900 -0.159 0.000 1.133 97 Y CA 1.072 59.117 58.100 -0.090 0.000 1.283 97 Y CB -0.573 37.797 38.460 -0.151 0.000 1.001 97 Y HN 0.319 nan 8.280 nan 0.000 0.555 98 Y N -1.415 118.889 120.300 0.005 0.000 2.516 98 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 98 Y C 0.335 176.091 175.900 -0.239 0.000 1.131 98 Y CA 0.438 58.454 58.100 -0.140 0.000 1.281 98 Y CB -0.215 38.081 38.460 -0.273 0.000 1.013 98 Y HN 0.074 nan 8.280 nan 0.000 0.554 99 H N -2.749 116.414 119.070 0.156 0.000 2.569 99 H HA 0.120 4.676 4.556 0.000 0.000 0.357 99 H C 0.339 175.799 175.328 0.221 0.000 1.153 99 H CA -0.797 55.359 56.048 0.181 0.000 1.193 99 H CB 0.946 30.819 29.762 0.185 0.000 1.602 99 H HN -0.095 nan 8.280 nan 0.000 0.523 100 Y N 2.306 122.734 120.300 0.214 0.000 2.181 100 Y HA 0.013 4.563 4.550 0.000 0.000 0.288 100 Y C -0.402 175.591 175.900 0.155 0.000 1.146 100 Y CA 1.405 59.595 58.100 0.149 0.000 1.164 100 Y CB -0.087 38.443 38.460 0.117 0.000 0.982 100 Y HN 0.396 nan 8.280 nan 0.000 0.515 101 L N -0.375 120.857 121.223 0.015 0.000 2.341 101 L HA 0.742 5.082 4.340 -0.000 0.000 0.267 101 L C 0.028 176.891 176.870 -0.010 0.000 1.009 101 L CA -0.502 54.244 54.840 -0.158 0.000 0.819 101 L CB 2.220 44.070 42.059 -0.349 0.000 1.323 101 L HN 0.112 nan 8.230 nan 0.000 0.425 102 G N 1.005 109.735 108.800 -0.116 0.000 2.703 102 G HA2 0.697 4.657 3.960 -0.000 0.000 0.294 102 G HA3 0.697 4.657 3.960 -0.000 0.000 0.294 102 G C -1.938 172.693 174.900 -0.450 0.000 1.451 102 G CA -0.762 44.136 45.100 -0.337 0.000 0.869 102 G HN 0.667 nan 8.290 nan 0.000 0.516 103 R N -0.975 119.100 120.500 -0.708 0.000 2.740 103 R HA 0.888 5.228 4.340 -0.000 0.000 0.273 103 R C -1.261 174.635 176.300 -0.673 0.000 0.998 103 R CA -0.980 54.595 56.100 -0.875 0.000 0.900 103 R CB 2.161 31.636 30.300 -1.375 0.000 1.223 103 R HN 0.746 nan 8.270 nan 0.000 0.466 104 S N 0.056 115.491 115.700 -0.443 0.000 2.543 104 S HA 0.619 5.089 4.470 -0.000 0.000 0.274 104 S C -0.841 173.529 174.600 -0.383 0.000 1.149 104 S CA -0.274 57.695 58.200 -0.385 0.000 0.866 104 S CB 1.660 64.670 63.200 -0.317 0.000 1.111 104 S HN 0.940 nan 8.310 nan 0.000 0.457 105 G N 1.334 109.834 108.800 -0.500 0.000 2.557 105 G HA2 0.750 4.710 3.960 -0.000 0.000 0.302 105 G HA3 0.750 4.710 3.960 -0.000 0.000 0.302 105 G C -1.876 172.475 174.900 -0.915 0.000 1.311 105 G CA -0.459 44.354 45.100 -0.479 0.000 1.030 105 G HN 0.618 nan 8.290 nan 0.000 0.509 106 Y N -2.117 118.045 120.300 -0.231 0.000 2.521 106 Y HA 0.404 4.954 4.550 0.000 0.000 0.332 106 Y C -0.026 175.692 175.900 -0.303 0.000 1.121 106 Y CA -0.859 57.084 58.100 -0.262 0.000 1.037 106 Y CB 2.046 40.357 38.460 -0.249 0.000 1.330 106 Y HN 0.435 nan 8.280 nan 0.000 0.452 107 T N 3.020 117.522 114.554 -0.087 0.000 2.743 107 T HA 0.498 4.848 4.350 -0.000 0.000 0.292 107 T C -0.635 174.101 174.700 0.060 0.000 0.972 107 T CA -0.522 61.548 62.100 -0.051 0.000 0.967 107 T CB 0.416 69.315 68.868 0.051 0.000 0.926 107 T HN 0.331 nan 8.240 nan 0.000 0.459 108 V N 4.593 124.492 119.914 -0.025 0.000 2.370 108 V HA 0.294 4.414 4.120 -0.000 0.000 0.279 108 V C -0.320 175.775 176.094 0.001 0.000 1.029 108 V CA -0.715 61.557 62.300 -0.047 0.000 0.870 108 V CB 0.790 32.512 31.823 -0.168 0.000 0.984 108 V HN 0.828 nan 8.190 nan 0.000 0.451 109 H N 3.846 122.849 119.070 -0.112 0.000 2.718 109 H HA 0.578 5.134 4.556 -0.000 0.000 0.295 109 H C -0.814 174.395 175.328 -0.199 0.000 1.051 109 H CA -0.336 55.613 56.048 -0.165 0.000 1.260 109 H CB 1.338 30.953 29.762 -0.245 0.000 1.403 109 H HN 0.434 nan 8.280 nan 0.000 0.488 110 V N 5.734 125.356 119.914 -0.486 0.000 2.432 110 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 110 V C -0.106 175.688 176.094 -0.499 0.000 1.043 110 V CA -0.458 61.586 62.300 -0.426 0.000 0.925 110 V CB 1.313 32.942 31.823 -0.323 0.000 0.985 110 V HN 0.775 nan 8.190 nan 0.000 0.466 111 Q N 3.142 122.726 119.800 -0.360 0.000 2.322 111 Q HA 0.657 4.997 4.340 -0.000 0.000 0.265 111 Q C -0.833 175.065 176.000 -0.169 0.000 0.985 111 Q CA -0.266 55.379 55.803 -0.264 0.000 0.849 111 Q CB 2.136 30.769 28.738 -0.176 0.000 1.274 111 Q HN 0.771 nan 8.270 nan 0.000 0.449 112 C N 4.542 123.772 119.300 -0.116 0.000 3.044 112 C HA 0.394 4.854 4.460 -0.000 0.000 0.382 112 C C -1.351 173.624 174.990 -0.025 0.000 1.071 112 C CA -0.706 58.285 59.018 -0.044 0.000 1.296 112 C CB -0.156 27.589 27.740 0.008 0.000 1.730 112 C HN 1.019 nan 8.230 nan 0.000 0.513 113 N N 3.992 122.663 118.700 -0.048 0.000 2.477 113 N HA 0.859 5.599 4.740 -0.000 0.000 0.284 113 N C -0.033 175.395 175.510 -0.138 0.000 1.182 113 N CA 0.093 53.101 53.050 -0.070 0.000 0.949 113 N CB 2.330 40.776 38.487 -0.069 0.000 1.204 113 N HN 0.756 nan 8.380 nan 0.000 0.526 114 A N 0.322 123.021 122.820 -0.201 0.000 2.196 114 A HA 0.647 4.967 4.320 -0.000 0.000 0.174 114 A C -0.728 176.624 177.584 -0.387 0.000 1.272 114 A CA 0.428 52.184 52.037 -0.468 0.000 2.185 114 A CB -0.130 18.547 19.000 -0.538 0.000 2.596 114 A HN 1.091 nan 8.150 nan 0.000 1.043 115 S N -1.444 114.106 115.700 -0.250 0.000 2.615 115 S HA 0.479 4.949 4.470 -0.000 0.000 0.269 115 S C -0.349 174.370 174.600 0.200 0.000 1.161 115 S CA 0.008 58.252 58.200 0.073 0.000 0.817 115 S CB 1.187 64.537 63.200 0.249 0.000 1.131 115 S HN 0.468 nan 8.310 nan 0.000 0.467 116 K N -0.327 120.200 120.400 0.211 0.000 2.519 116 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 116 K C 0.073 176.613 176.600 -0.099 0.000 1.041 116 K CA 1.296 57.612 56.287 0.048 0.000 0.954 116 K CB -0.449 32.027 32.500 -0.040 0.000 0.774 116 K HN 0.566 nan 8.250 nan 0.000 0.480 117 F N -1.138 118.944 119.950 0.221 0.000 2.704 117 F HA 0.156 4.683 4.527 0.000 0.000 0.304 117 F C 0.569 176.578 175.800 0.348 0.000 1.094 117 F CA -0.371 57.780 58.000 0.251 0.000 1.275 117 F CB 0.148 39.326 39.000 0.297 0.000 1.073 117 F HN -0.068 nan 8.300 nan 0.000 0.586 118 H N 0.354 119.632 119.070 0.347 0.000 2.523 118 H HA 0.577 5.133 4.556 0.000 0.000 0.345 118 H C -0.037 175.364 175.328 0.121 0.000 1.261 118 H CA -0.705 55.501 56.048 0.263 0.000 1.343 118 H CB 0.663 30.461 29.762 0.059 0.000 1.650 118 H HN 0.075 nan 8.280 nan 0.000 0.591 119 Q N -0.382 119.545 119.800 0.211 0.000 2.482 119 Q HA 0.644 4.984 4.340 -0.000 0.000 0.286 119 Q C -1.079 174.979 176.000 0.096 0.000 1.007 119 Q CA -1.168 54.714 55.803 0.132 0.000 0.801 119 Q CB 2.873 31.672 28.738 0.101 0.000 1.455 119 Q HN 0.945 nan 8.270 nan 0.000 0.398 120 G N -0.541 108.361 108.800 0.169 0.000 2.345 120 G HA2 0.509 4.469 3.960 -0.000 0.000 0.310 120 G HA3 0.509 4.469 3.960 -0.000 0.000 0.310 120 G C -1.953 173.208 174.900 0.435 0.000 1.476 120 G CA -0.293 44.992 45.100 0.310 0.000 0.978 120 G HN 1.089 nan 8.290 nan 0.000 0.656 121 A N 0.465 123.561 122.820 0.460 0.000 2.402 121 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 121 A C -0.548 177.114 177.584 0.129 0.000 1.051 121 A CA -0.517 51.682 52.037 0.269 0.000 0.716 121 A CB 0.987 20.095 19.000 0.181 0.000 1.223 121 A HN 1.117 nan 8.150 nan 0.000 0.425 122 L N 2.605 123.801 121.223 -0.044 0.000 2.265 122 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 122 L C 1.010 177.805 176.870 -0.124 0.000 1.058 122 L CA -0.532 54.194 54.840 -0.189 0.000 0.809 122 L CB 1.613 43.462 42.059 -0.349 0.000 1.179 122 L HN 0.818 nan 8.230 nan 0.000 0.429 123 G N 3.302 112.033 108.800 -0.116 0.000 2.351 123 G HA2 0.430 4.390 3.960 -0.000 0.000 0.287 123 G HA3 0.430 4.390 3.960 -0.000 0.000 0.287 123 G C -0.380 174.177 174.900 -0.572 0.000 1.159 123 G CA -0.246 44.627 45.100 -0.378 0.000 0.929 123 G HN 0.343 nan 8.290 nan 0.000 0.435 124 V N 3.817 123.353 119.914 -0.631 0.000 2.311 124 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 124 V C -0.751 175.053 176.094 -0.484 0.000 1.022 124 V CA -0.592 61.468 62.300 -0.399 0.000 0.830 124 V CB 0.183 31.867 31.823 -0.231 0.000 1.012 124 V HN 0.539 nan 8.190 nan 0.000 0.452 125 F N 2.940 122.891 119.950 0.002 0.000 2.427 125 F HA 0.737 5.264 4.527 -0.000 0.000 0.346 125 F C 0.563 176.373 175.800 0.016 0.000 1.120 125 F CA -0.719 57.291 58.000 0.016 0.000 1.033 125 F CB 1.671 40.646 39.000 -0.042 0.000 1.126 125 F HN 0.478 nan 8.300 nan 0.000 0.462 126 A N 3.635 126.562 122.820 0.179 0.000 2.260 126 A HA 0.697 5.017 4.320 -0.000 0.000 0.312 126 A C -0.877 176.884 177.584 0.296 0.000 1.321 126 A CA -0.571 51.537 52.037 0.118 0.000 0.928 126 A CB 0.227 19.104 19.000 -0.205 0.000 1.158 126 A HN 0.563 nan 8.150 nan 0.000 0.542 127 V N 5.730 125.757 119.914 0.190 0.000 2.384 127 V HA 0.374 4.494 4.120 -0.000 0.000 0.287 127 V C -2.303 173.741 176.094 -0.083 0.000 1.020 127 V CA -1.779 60.354 62.300 -0.279 0.000 0.850 127 V CB 1.557 32.968 31.823 -0.686 0.000 0.987 127 V HN 0.770 nan 8.190 nan 0.000 0.436 128 P HA 0.178 nan 4.420 nan 0.000 0.275 128 P C -0.101 177.004 177.300 -0.326 0.000 1.227 128 P CA 0.131 62.856 63.100 -0.625 0.000 0.781 128 P CB 0.400 31.730 31.700 -0.617 0.000 0.906 129 E N 0.561 120.602 120.200 -0.264 0.000 2.210 129 E HA -0.244 4.106 4.350 -0.000 0.000 0.201 129 E C -0.092 176.426 176.600 -0.136 0.000 1.339 129 E CA 0.623 56.950 56.400 -0.121 0.000 0.699 129 E CB -1.772 27.878 29.700 -0.083 0.000 1.126 129 E HN 0.622 nan 8.360 nan 0.000 0.355 130 M N 1.144 120.650 119.600 -0.157 0.000 3.442 130 M HA 0.047 4.527 4.480 -0.000 0.000 0.232 130 M C -0.304 175.842 176.300 -0.258 0.000 1.508 130 M CA -0.008 55.161 55.300 -0.217 0.000 1.647 130 M CB -0.159 32.322 32.600 -0.199 0.000 1.126 130 M HN 0.222 nan 8.290 nan 0.000 0.557 131 C N 4.503 123.677 119.300 -0.210 0.000 2.657 131 C HA 0.230 4.690 4.460 -0.000 0.000 0.404 131 C C 0.498 175.264 174.990 -0.374 0.000 1.369 131 C CA -0.683 58.201 59.018 -0.224 0.000 1.665 131 C CB -1.465 26.203 27.740 -0.119 0.000 2.453 131 C HN 0.665 nan 8.230 nan 0.000 0.599 132 L N 3.551 124.366 121.223 -0.680 0.000 2.343 132 L HA 0.588 4.928 4.340 -0.000 0.000 0.275 132 L C 0.792 177.335 176.870 -0.544 0.000 1.056 132 L CA -0.300 53.991 54.840 -0.915 0.000 0.804 132 L CB 0.753 41.713 42.059 -1.831 0.000 1.203 132 L HN 0.723 nan 8.230 nan 0.000 0.440 133 A N 1.382 124.015 122.820 -0.311 0.000 2.407 133 A HA 0.564 4.884 4.320 -0.000 0.000 0.248 133 A C 0.450 178.130 177.584 0.159 0.000 1.082 133 A CA 0.130 52.128 52.037 -0.066 0.000 0.785 133 A CB 0.408 19.331 19.000 -0.128 0.000 1.020 133 A HN 0.805 nan 8.150 nan 0.000 0.489 134 G N -0.056 108.866 108.800 0.204 0.000 2.580 134 G HA2 0.397 4.357 3.960 -0.000 0.000 0.278 134 G HA3 0.397 4.357 3.960 -0.000 0.000 0.278 134 G C 0.242 175.311 174.900 0.282 0.000 1.212 134 G CA 0.316 45.566 45.100 0.249 0.000 0.939 134 G HN 0.783 nan 8.290 nan 0.000 0.513 135 D N -1.784 118.754 120.400 0.230 0.000 2.340 135 D HA 0.028 4.668 4.640 -0.000 0.000 0.220 135 D C 0.976 177.389 176.300 0.189 0.000 1.039 135 D CA 0.054 54.188 54.000 0.222 0.000 0.866 135 D CB 0.221 41.066 40.800 0.074 0.000 0.913 135 D HN 0.199 nan 8.370 nan 0.000 0.523 136 S N -0.514 115.316 115.700 0.217 0.000 2.509 136 S HA 0.347 4.817 4.470 -0.000 0.000 0.297 136 S C 0.098 174.825 174.600 0.211 0.000 1.118 136 S CA -0.789 57.516 58.200 0.174 0.000 1.074 136 S CB 0.845 64.129 63.200 0.139 0.000 1.038 136 S HN 0.140 nan 8.310 nan 0.000 0.498 137 N N 1.458 120.257 118.700 0.165 0.000 2.238 137 N HA 0.087 4.827 4.740 -0.000 0.000 0.222 137 N C 0.745 176.301 175.510 0.076 0.000 1.133 137 N CA 0.321 53.454 53.050 0.138 0.000 0.854 137 N CB 0.551 39.133 38.487 0.160 0.000 1.041 137 N HN 0.773 nan 8.380 nan 0.000 0.510 138 T N -3.760 110.830 114.554 0.060 0.000 2.969 138 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 138 T C 0.469 175.173 174.700 0.008 0.000 1.021 138 T CA 0.228 62.345 62.100 0.028 0.000 1.003 138 T CB 0.582 69.461 68.868 0.019 0.000 1.040 138 T HN -0.216 nan 8.240 nan 0.000 0.492 139 T N 3.009 117.575 114.554 0.020 0.000 3.170 139 T HA 0.483 4.833 4.350 -0.000 0.000 0.315 139 T C -0.325 174.397 174.700 0.035 0.000 0.967 139 T CA -0.736 61.349 62.100 -0.024 0.000 1.024 139 T CB 1.584 70.366 68.868 -0.143 0.000 1.018 139 T HN 0.508 nan 8.240 nan 0.000 0.449 140 T N 0.951 115.520 114.554 0.026 0.000 2.860 140 T HA 0.465 4.815 4.350 -0.000 0.000 0.299 140 T C 1.076 175.820 174.700 0.073 0.000 1.045 140 T CA -0.745 61.385 62.100 0.050 0.000 1.071 140 T CB 0.092 68.975 68.868 0.025 0.000 0.985 140 T HN 0.797 nan 8.240 nan 0.000 0.537 141 M N 0.142 119.796 119.600 0.091 0.000 2.576 141 M HA -0.221 4.259 4.480 -0.000 0.000 0.200 141 M C 0.548 176.938 176.300 0.150 0.000 0.487 141 M CA 0.920 56.280 55.300 0.100 0.000 0.553 141 M CB -2.067 30.573 32.600 0.066 0.000 2.042 141 M HN 0.944 nan 8.290 nan 0.000 0.758 142 H N -0.755 118.325 119.070 0.017 0.000 2.542 142 H HA 0.178 4.734 4.556 -0.000 0.000 0.283 142 H C -0.077 175.230 175.328 -0.036 0.000 1.059 142 H CA 0.030 56.078 56.048 -0.001 0.000 1.162 142 H CB 0.614 30.380 29.762 0.006 0.000 1.539 142 H HN 0.270 nan 8.280 nan 0.000 0.543 143 T N 1.846 116.345 114.554 -0.092 0.000 2.829 143 T HA -0.023 4.327 4.350 -0.000 0.000 0.293 143 T C 0.603 175.141 174.700 -0.269 0.000 0.970 143 T CA 0.049 61.972 62.100 -0.296 0.000 1.168 143 T CB 0.644 69.151 68.868 -0.603 0.000 0.911 143 T HN 0.402 nan 8.240 nan 0.000 0.535 144 S N 3.666 119.206 115.700 -0.267 0.000 2.584 144 S HA 0.061 4.531 4.470 -0.000 0.000 0.270 144 S C 1.116 175.676 174.600 -0.066 0.000 1.346 144 S CA -0.694 57.420 58.200 -0.144 0.000 1.018 144 S CB 0.215 63.342 63.200 -0.122 0.000 0.899 144 S HN 0.691 nan 8.310 nan 0.000 0.542 145 Y N 2.115 122.368 120.300 -0.080 0.000 2.114 145 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 145 Y C 2.445 178.333 175.900 -0.020 0.000 1.165 145 Y CA 2.440 60.524 58.100 -0.027 0.000 1.148 145 Y CB -0.628 37.837 38.460 0.008 0.000 0.972 145 Y HN 0.746 nan 8.280 nan 0.000 0.504 146 Q N 0.421 120.307 119.800 0.143 0.000 2.061 146 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 146 Q C 1.914 177.883 176.000 -0.052 0.000 0.984 146 Q CA 1.985 57.825 55.803 0.062 0.000 0.846 146 Q CB -0.419 28.359 28.738 0.067 0.000 0.902 146 Q HN 0.491 nan 8.270 nan 0.000 0.421 147 N N -0.269 118.369 118.700 -0.104 0.000 2.270 147 N HA -0.010 4.730 4.740 -0.000 0.000 0.181 147 N C 1.432 176.835 175.510 -0.179 0.000 1.016 147 N CA 1.115 54.078 53.050 -0.144 0.000 0.870 147 N CB -0.204 38.153 38.487 -0.215 0.000 0.979 147 N HN 0.280 nan 8.380 nan 0.000 0.431 148 A N 0.825 123.471 122.820 -0.289 0.000 2.015 148 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 148 A C 0.824 178.476 177.584 0.114 0.000 1.163 148 A CA 0.896 52.839 52.037 -0.156 0.000 0.646 148 A CB -0.069 18.838 19.000 -0.155 0.000 0.806 148 A HN 0.172 nan 8.150 nan 0.000 0.448 149 N N 0.152 118.812 118.700 -0.068 0.000 3.044 149 N HA 0.216 4.956 4.740 -0.000 0.000 0.254 149 N C -2.407 173.104 175.510 0.002 0.000 1.253 149 N CA -1.167 51.850 53.050 -0.054 0.000 0.944 149 N CB 1.025 39.320 38.487 -0.319 0.000 1.217 149 N HN 0.202 nan 8.380 nan 0.000 0.498 150 P HA -0.011 nan 4.420 nan 0.000 0.230 150 P C 1.061 178.365 177.300 0.007 0.000 1.158 150 P CA 0.777 63.854 63.100 -0.038 0.000 0.769 150 P CB 0.453 32.037 31.700 -0.193 0.000 0.807 151 G N 1.845 110.683 108.800 0.063 0.000 2.552 151 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.265 151 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.265 151 G C 0.940 175.924 174.900 0.140 0.000 1.234 151 G CA 0.505 45.667 45.100 0.104 0.000 0.944 151 G HN 0.401 nan 8.290 nan 0.000 0.568 152 E N 0.948 121.232 120.200 0.139 0.000 2.338 152 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 152 E C 2.145 178.910 176.600 0.275 0.000 1.007 152 E CA 1.543 58.059 56.400 0.193 0.000 0.849 152 E CB -0.268 29.495 29.700 0.104 0.000 0.774 152 E HN 0.799 nan 8.360 nan 0.000 0.506 153 K N 0.871 121.354 120.400 0.137 0.000 2.283 153 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 153 K C 1.182 177.732 176.600 -0.083 0.000 1.048 153 K CA 0.673 57.007 56.287 0.078 0.000 0.948 153 K CB -0.385 32.109 32.500 -0.010 0.000 0.742 153 K HN 0.205 nan 8.250 nan 0.000 0.458 154 G N 0.278 108.914 108.800 -0.273 0.000 2.697 154 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.240 154 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.240 154 G C 0.025 174.237 174.900 -1.147 0.000 1.346 154 G CA -0.531 43.973 45.100 -0.993 0.000 0.887 154 G HN 0.699 nan 8.290 nan 0.000 0.569 155 G N -2.101 105.534 108.800 -1.942 0.000 3.105 155 G HA2 1.079 5.039 3.960 -0.000 0.000 0.277 155 G HA3 1.079 5.039 3.960 -0.000 0.000 0.277 155 G C -0.182 173.924 174.900 -1.323 0.000 1.375 155 G CA 0.969 44.997 45.100 -1.787 0.000 0.962 155 G HN 2.097 nan 8.290 nan 0.000 0.541 156 T N -2.403 111.753 114.554 -0.663 0.000 2.906 156 T HA 0.708 5.058 4.350 -0.000 0.000 0.295 156 T C -0.947 173.691 174.700 -0.104 0.000 1.075 156 T CA -0.673 61.222 62.100 -0.342 0.000 1.005 156 T CB 1.692 70.389 68.868 -0.286 0.000 1.136 156 T HN 0.210 nan 8.240 nan 0.000 0.498 157 F N 0.815 120.753 119.950 -0.020 0.000 2.370 157 F HA 0.649 5.176 4.527 -0.000 0.000 0.319 157 F C 1.309 177.084 175.800 -0.042 0.000 1.129 157 F CA -0.272 57.733 58.000 0.009 0.000 1.109 157 F CB 1.682 40.661 39.000 -0.035 0.000 1.262 157 F HN 0.768 nan 8.300 nan 0.000 0.534 158 T N -0.420 114.253 114.554 0.198 0.000 2.893 158 T HA 0.493 4.843 4.350 -0.000 0.000 0.291 158 T C 0.763 175.544 174.700 0.135 0.000 1.028 158 T CA -0.281 61.891 62.100 0.120 0.000 0.995 158 T CB 1.442 70.370 68.868 0.100 0.000 1.051 158 T HN 0.702 nan 8.240 nan 0.000 0.470 159 G N 1.769 110.640 108.800 0.118 0.000 2.813 159 G HA2 0.246 4.206 3.960 -0.000 0.000 0.209 159 G HA3 0.246 4.206 3.960 -0.000 0.000 0.209 159 G C 0.319 175.332 174.900 0.188 0.000 1.150 159 G CA 0.200 45.394 45.100 0.157 0.000 0.785 159 G HN 0.706 nan 8.290 nan 0.000 0.535 160 T N 0.196 114.843 114.554 0.155 0.000 2.881 160 T HA 0.362 4.712 4.350 -0.000 0.000 0.290 160 T C -1.527 173.294 174.700 0.201 0.000 1.000 160 T CA -0.591 61.610 62.100 0.167 0.000 0.978 160 T CB 2.034 70.964 68.868 0.104 0.000 0.997 160 T HN 0.008 nan 8.240 nan 0.000 0.443 161 F N 3.706 123.689 119.950 0.055 0.000 2.434 161 F HA 0.360 4.887 4.527 0.000 0.000 0.358 161 F C 0.312 176.132 175.800 0.032 0.000 1.136 161 F CA -0.464 57.556 58.000 0.033 0.000 1.157 161 F CB 0.077 39.093 39.000 0.026 0.000 1.167 161 F HN 0.360 nan 8.300 nan 0.000 0.539 162 T N 8.542 122.859 114.554 -0.395 0.000 2.832 162 T HA 0.286 4.636 4.350 -0.000 0.000 0.313 162 T C -2.440 171.846 174.700 -0.690 0.000 1.035 162 T CA -1.280 60.565 62.100 -0.424 0.000 0.950 162 T CB 0.497 69.252 68.868 -0.188 0.000 0.984 162 T HN 0.315 nan 8.240 nan 0.000 0.486 163 P HA 0.135 nan 4.420 nan 0.000 0.268 163 P C -0.285 176.858 177.300 -0.261 0.000 1.204 163 P CA -0.390 62.340 63.100 -0.618 0.000 0.768 163 P CB 0.458 31.945 31.700 -0.354 0.000 0.842 164 D N 2.101 122.412 120.400 -0.149 0.000 2.342 164 D HA -0.001 4.639 4.640 -0.000 0.000 0.260 164 D C 0.573 176.850 176.300 -0.039 0.000 1.278 164 D CA 0.335 54.292 54.000 -0.071 0.000 0.910 164 D CB -0.467 40.315 40.800 -0.029 0.000 1.079 164 D HN 0.194 nan 8.370 nan 0.000 0.496 165 N N 2.677 121.352 118.700 -0.042 0.000 2.412 165 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 165 N C 0.007 175.512 175.510 -0.009 0.000 1.101 165 N CA -0.201 52.836 53.050 -0.022 0.000 0.881 165 N CB 0.079 38.550 38.487 -0.027 0.000 0.969 165 N HN 0.274 nan 8.380 nan 0.000 0.459 166 N N 1.933 120.627 118.700 -0.009 0.000 2.434 166 N HA -0.008 4.732 4.740 -0.000 0.000 0.273 166 N C 0.389 175.904 175.510 0.009 0.000 1.210 166 N CA 0.403 53.452 53.050 -0.002 0.000 0.992 166 N CB 0.403 38.888 38.487 -0.004 0.000 1.355 166 N HN 0.259 nan 8.380 nan 0.000 0.495 167 Q N 1.146 120.952 119.800 0.010 0.000 2.435 167 Q HA -0.051 4.289 4.340 -0.000 0.000 0.207 167 Q C 0.964 176.975 176.000 0.018 0.000 0.956 167 Q CA 0.797 56.610 55.803 0.017 0.000 0.917 167 Q CB 0.320 29.064 28.738 0.011 0.000 0.997 167 Q HN 0.560 nan 8.270 nan 0.000 0.497 168 T N 0.529 115.091 114.554 0.013 0.000 2.809 168 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 168 T C 0.698 175.408 174.700 0.017 0.000 1.039 168 T CA 1.099 63.206 62.100 0.012 0.000 1.141 168 T CB 0.175 69.046 68.868 0.006 0.000 0.869 168 T HN 0.246 nan 8.240 nan 0.000 0.437 169 S N 1.930 117.639 115.700 0.014 0.000 2.279 169 S HA 0.457 4.927 4.470 -0.000 0.000 0.176 169 S C -3.109 171.497 174.600 0.010 0.000 1.554 169 S CA -1.451 56.757 58.200 0.013 0.000 1.242 169 S CB 1.306 64.508 63.200 0.004 0.000 1.163 169 S HN 0.108 nan 8.310 nan 0.000 0.449 170 P HA 0.205 nan 4.420 nan 0.000 0.265 170 P C 1.080 178.371 177.300 -0.015 0.000 1.193 170 P CA -0.106 63.008 63.100 0.023 0.000 0.765 170 P CB 0.590 32.336 31.700 0.077 0.000 0.823 171 A N 4.234 127.040 122.820 -0.022 0.000 1.948 171 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 171 A C 1.209 178.746 177.584 -0.077 0.000 1.177 171 A CA 1.225 53.237 52.037 -0.041 0.000 0.636 171 A CB -0.963 18.017 19.000 -0.034 0.000 0.815 171 A HN 0.635 nan 8.150 nan 0.000 0.449 172 R N -1.431 119.012 120.500 -0.094 0.000 3.525 172 R HA -0.192 4.147 4.340 -0.000 0.000 0.276 172 R C -0.188 175.990 176.300 -0.203 0.000 1.116 172 R CA 1.187 57.175 56.100 -0.187 0.000 0.745 172 R CB -1.513 28.615 30.300 -0.288 0.000 1.185 172 R HN 0.913 nan 8.270 nan 0.000 0.454 173 R N -1.473 118.942 120.500 -0.142 0.000 2.939 173 R HA 0.529 4.869 4.340 -0.000 0.000 0.254 173 R C -0.366 175.875 176.300 -0.098 0.000 1.123 173 R CA -1.012 54.977 56.100 -0.185 0.000 1.020 173 R CB 0.538 30.783 30.300 -0.091 0.000 1.206 173 R HN -0.173 nan 8.270 nan 0.000 0.491 174 F N -0.311 119.648 119.950 0.015 0.000 2.490 174 F HA 0.258 4.785 4.527 -0.000 0.000 0.336 174 F C 0.695 176.510 175.800 0.026 0.000 1.178 174 F CA -1.056 56.935 58.000 -0.014 0.000 1.301 174 F CB 0.839 39.778 39.000 -0.102 0.000 1.175 174 F HN 0.473 nan 8.300 nan 0.000 0.593 175 C N 4.455 123.919 119.300 0.273 0.000 3.495 175 C HA 0.425 4.885 4.460 -0.000 0.000 0.201 175 C C -2.609 172.467 174.990 0.142 0.000 1.408 175 C CA -1.805 57.350 59.018 0.228 0.000 1.367 175 C CB -1.067 26.894 27.740 0.369 0.000 1.845 175 C HN 0.428 nan 8.230 nan 0.000 0.500 176 P HA 0.194 nan 4.420 nan 0.000 0.279 176 P C -0.201 177.147 177.300 0.079 0.000 1.318 176 P CA 0.313 63.336 63.100 -0.129 0.000 0.819 176 P CB 0.671 32.028 31.700 -0.571 0.000 0.927 177 V N 4.570 124.508 119.914 0.040 0.000 2.455 177 V HA -0.007 4.113 4.120 -0.000 0.000 0.273 177 V C 1.606 177.689 176.094 -0.018 0.000 1.045 177 V CA 0.097 62.401 62.300 0.007 0.000 0.976 177 V CB 0.575 32.298 31.823 -0.166 0.000 0.993 177 V HN 0.557 nan 8.190 nan 0.000 0.475 178 D N 5.147 125.584 120.400 0.060 0.000 2.103 178 D HA -0.314 4.326 4.640 -0.000 0.000 0.190 178 D C 1.645 177.848 176.300 -0.162 0.000 0.997 178 D CA 2.277 56.231 54.000 -0.076 0.000 0.833 178 D CB -0.682 40.103 40.800 -0.024 0.000 0.961 178 D HN 0.746 nan 8.370 nan 0.000 0.447 179 Y N -0.171 120.098 120.300 -0.051 0.000 2.639 179 Y HA 0.217 4.767 4.550 -0.000 0.000 0.297 179 Y C 1.594 177.455 175.900 -0.065 0.000 1.151 179 Y CA 0.193 58.257 58.100 -0.059 0.000 1.335 179 Y CB -0.615 37.830 38.460 -0.025 0.000 0.994 179 Y HN 0.001 nan 8.280 nan 0.000 0.548 180 L N 1.113 121.995 121.223 -0.568 0.000 2.741 180 L HA 0.186 4.526 4.340 -0.000 0.000 0.237 180 L C 0.692 177.425 176.870 -0.228 0.000 1.178 180 L CA -0.423 54.185 54.840 -0.386 0.000 0.973 180 L CB 0.077 41.831 42.059 -0.508 0.000 1.255 180 L HN 0.293 nan 8.230 nan 0.000 0.498 181 L N 1.824 122.918 121.223 -0.216 0.000 3.970 181 L HA -0.298 4.042 4.340 -0.000 0.000 0.425 181 L C 1.175 178.057 176.870 0.021 0.000 1.162 181 L CA 1.085 55.815 54.840 -0.183 0.000 0.968 181 L CB -1.538 40.399 42.059 -0.203 0.000 1.896 181 L HN 0.604 nan 8.230 nan 0.000 1.006 182 G N -0.307 108.539 108.800 0.077 0.000 2.205 182 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.269 182 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.269 182 G C 0.525 175.305 174.900 -0.200 0.000 0.977 182 G CA 0.972 46.056 45.100 -0.027 0.000 0.652 182 G HN 1.376 nan 8.290 nan 0.000 0.539 183 N N -1.258 117.338 118.700 -0.174 0.000 2.232 183 N HA 0.440 5.180 4.740 -0.000 0.000 0.240 183 N C 1.207 176.629 175.510 -0.147 0.000 1.307 183 N CA 0.524 53.467 53.050 -0.178 0.000 0.859 183 N CB 0.002 38.388 38.487 -0.167 0.000 1.260 183 N HN 1.494 nan 8.380 nan 0.000 0.501 184 G N -0.022 108.680 108.800 -0.164 0.000 2.147 184 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 184 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 184 G C -0.069 174.768 174.900 -0.105 0.000 1.005 184 G CA 0.616 45.629 45.100 -0.146 0.000 0.713 184 G HN 0.991 nan 8.290 nan 0.000 0.515 185 T N -2.024 112.468 114.554 -0.102 0.000 2.906 185 T HA 0.720 5.070 4.350 -0.000 0.000 0.295 185 T C 0.095 174.751 174.700 -0.074 0.000 1.061 185 T CA -1.015 61.044 62.100 -0.068 0.000 1.000 185 T CB 2.186 71.027 68.868 -0.044 0.000 1.103 185 T HN 0.556 nan 8.240 nan 0.000 0.486 186 L N 3.295 124.494 121.223 -0.039 0.000 2.410 186 L HA 0.235 4.575 4.340 -0.000 0.000 0.273 186 L C 1.877 178.716 176.870 -0.052 0.000 1.152 186 L CA -0.642 54.188 54.840 -0.015 0.000 0.855 186 L CB 0.703 42.779 42.059 0.029 0.000 1.129 186 L HN 0.744 nan 8.230 nan 0.000 0.463 187 L N 3.684 124.866 121.223 -0.068 0.000 2.081 187 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 187 L C 2.179 178.993 176.870 -0.094 0.000 1.080 187 L CA 2.168 56.911 54.840 -0.161 0.000 0.754 187 L CB -0.416 41.561 42.059 -0.137 0.000 0.893 187 L HN 0.819 nan 8.230 nan 0.000 0.433 188 G N -0.657 108.180 108.800 0.062 0.000 2.499 188 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 188 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 188 G C 1.237 176.285 174.900 0.247 0.000 1.109 188 G CA 0.991 46.212 45.100 0.202 0.000 0.749 188 G HN 0.520 nan 8.290 nan 0.000 0.568 189 N N 0.450 119.195 118.700 0.076 0.000 2.299 189 N HA 0.123 4.863 4.740 -0.000 0.000 0.187 189 N C 2.189 177.651 175.510 -0.079 0.000 1.099 189 N CA 0.623 53.697 53.050 0.041 0.000 0.867 189 N CB 0.068 38.537 38.487 -0.029 0.000 0.974 189 N HN 0.273 nan 8.380 nan 0.000 0.477 190 A N 0.317 122.964 122.820 -0.288 0.000 2.186 190 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 190 A C 1.426 178.800 177.584 -0.351 0.000 1.159 190 A CA 0.711 52.456 52.037 -0.488 0.000 0.680 190 A CB -0.935 17.285 19.000 -1.299 0.000 0.787 190 A HN 0.173 nan 8.150 nan 0.000 0.467 191 F N -0.085 119.832 119.950 -0.054 0.000 2.408 191 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 191 F C 2.261 178.122 175.800 0.101 0.000 1.090 191 F CA 1.272 59.217 58.000 -0.092 0.000 1.427 191 F CB -0.543 38.360 39.000 -0.163 0.000 1.070 191 F HN 0.196 nan 8.300 nan 0.000 0.549 192 V N -3.146 116.817 119.914 0.082 0.000 2.913 192 V HA -0.108 4.012 4.120 -0.000 0.000 0.260 192 V C 0.742 176.819 176.094 -0.030 0.000 1.098 192 V CA 0.524 62.817 62.300 -0.012 0.000 1.121 192 V CB -1.324 30.383 31.823 -0.193 0.000 0.714 192 V HN -0.043 nan 8.190 nan 0.000 0.487 193 F N 1.598 121.684 119.950 0.226 0.000 2.375 193 F HA 0.584 5.111 4.527 -0.000 0.000 0.333 193 F C -1.981 173.993 175.800 0.290 0.000 1.104 193 F CA -3.222 54.925 58.000 0.245 0.000 1.149 193 F CB -0.198 38.933 39.000 0.220 0.000 1.190 193 F HN -0.069 nan 8.300 nan 0.000 0.533 194 P HA -0.007 nan 4.420 nan 0.000 0.258 194 P C -0.791 176.595 177.300 0.143 0.000 1.172 194 P CA 0.849 63.983 63.100 0.057 0.000 0.762 194 P CB -0.084 31.509 31.700 -0.178 0.000 0.764 195 H N 1.298 120.380 119.070 0.021 0.000 2.990 195 H HA 0.566 5.122 4.556 0.000 0.000 0.336 195 H C -1.275 173.993 175.328 -0.101 0.000 1.306 195 H CA -0.932 55.066 56.048 -0.083 0.000 1.118 195 H CB 1.431 31.103 29.762 -0.150 0.000 1.856 195 H HN 0.346 nan 8.280 nan 0.000 0.538 196 Q N 0.436 120.175 119.800 -0.102 0.000 2.495 196 Q HA 0.555 4.895 4.340 -0.000 0.000 0.287 196 Q C -0.845 175.137 176.000 -0.030 0.000 1.078 196 Q CA -1.039 54.725 55.803 -0.065 0.000 0.793 196 Q CB 3.536 32.212 28.738 -0.103 0.000 1.459 196 Q HN 0.518 nan 8.270 nan 0.000 0.422 197 I N 1.800 122.383 120.570 0.022 0.000 2.404 197 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 197 I C -0.457 175.649 176.117 -0.019 0.000 0.992 197 I CA -0.678 60.623 61.300 0.001 0.000 1.149 197 I CB 1.523 39.579 38.000 0.093 0.000 1.315 197 I HN 0.423 nan 8.210 nan 0.000 0.446 198 I N 5.600 126.144 120.570 -0.044 0.000 2.281 198 I HA 0.127 4.297 4.170 -0.000 0.000 0.293 198 I C -0.094 176.056 176.117 0.054 0.000 1.085 198 I CA -0.108 61.183 61.300 -0.016 0.000 1.257 198 I CB 0.166 38.135 38.000 -0.052 0.000 1.430 198 I HN 0.501 nan 8.210 nan 0.000 0.489 199 N N 6.648 125.388 118.700 0.068 0.000 2.457 199 N HA 0.284 5.024 4.740 -0.000 0.000 0.250 199 N C 0.772 176.341 175.510 0.098 0.000 0.982 199 N CA -0.377 52.735 53.050 0.103 0.000 0.941 199 N CB 1.127 39.661 38.487 0.079 0.000 1.120 199 N HN 0.507 nan 8.380 nan 0.000 0.505 200 L N 2.897 124.203 121.223 0.139 0.000 2.089 200 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 200 L C 2.363 179.272 176.870 0.064 0.000 1.079 200 L CA 1.416 56.319 54.840 0.105 0.000 0.758 200 L CB -0.334 41.800 42.059 0.125 0.000 0.891 200 L HN 0.667 nan 8.230 nan 0.000 0.433 201 R N -0.949 119.587 120.500 0.060 0.000 2.148 201 R HA -0.087 4.253 4.340 -0.000 0.000 0.227 201 R C 1.714 178.028 176.300 0.022 0.000 1.103 201 R CA 1.686 57.806 56.100 0.033 0.000 0.983 201 R CB -0.716 29.599 30.300 0.024 0.000 0.874 201 R HN 0.193 nan 8.270 nan 0.000 0.451 202 T N 0.544 115.114 114.554 0.028 0.000 2.988 202 T HA 0.048 4.398 4.350 -0.000 0.000 0.240 202 T C 0.335 175.044 174.700 0.015 0.000 1.014 202 T CA 0.690 62.801 62.100 0.020 0.000 1.155 202 T CB -0.045 68.836 68.868 0.023 0.000 0.872 202 T HN 0.460 nan 8.240 nan 0.000 0.440 203 N N 1.715 120.425 118.700 0.016 0.000 2.416 203 N HA 0.241 4.981 4.740 -0.000 0.000 0.276 203 N C -1.138 174.372 175.510 -0.000 0.000 1.261 203 N CA -0.758 52.295 53.050 0.005 0.000 0.790 203 N CB 1.007 39.493 38.487 -0.002 0.000 1.554 203 N HN 0.136 nan 8.380 nan 0.000 0.481 204 N N -1.437 117.253 118.700 -0.016 0.000 2.204 204 N HA 0.212 4.952 4.740 -0.000 0.000 0.219 204 N C -0.465 174.999 175.510 -0.077 0.000 1.151 204 N CA -0.377 52.655 53.050 -0.031 0.000 0.867 204 N CB -0.510 37.960 38.487 -0.029 0.000 1.043 204 N HN 0.779 nan 8.380 nan 0.000 0.516 205 C N -2.720 116.521 119.300 -0.098 0.000 3.311 205 C HA 0.967 5.427 4.460 -0.000 0.000 0.325 205 C C -1.016 173.860 174.990 -0.189 0.000 1.352 205 C CA -1.255 57.636 59.018 -0.213 0.000 1.308 205 C CB 1.233 28.799 27.740 -0.290 0.000 1.619 205 C HN 0.371 nan 8.230 nan 0.000 0.469 206 A N 0.664 123.315 122.820 -0.282 0.000 2.386 206 A HA 0.929 5.249 4.320 -0.000 0.000 0.311 206 A C -0.454 177.016 177.584 -0.190 0.000 1.068 206 A CA -0.251 51.667 52.037 -0.197 0.000 0.743 206 A CB 1.367 20.251 19.000 -0.193 0.000 1.258 206 A HN 1.105 nan 8.150 nan 0.000 0.429 207 T N 2.503 117.010 114.554 -0.078 0.000 2.965 207 T HA 0.516 4.866 4.350 -0.000 0.000 0.306 207 T C -1.219 173.441 174.700 -0.066 0.000 0.991 207 T CA -0.122 61.976 62.100 -0.004 0.000 1.001 207 T CB 0.477 69.410 68.868 0.108 0.000 0.984 207 T HN 0.365 nan 8.240 nan 0.000 0.446 208 L N 3.657 124.815 121.223 -0.108 0.000 2.319 208 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 208 L C -0.210 176.526 176.870 -0.223 0.000 1.005 208 L CA -0.657 54.077 54.840 -0.178 0.000 0.828 208 L CB 1.810 43.733 42.059 -0.226 0.000 1.227 208 L HN 0.401 nan 8.230 nan 0.000 0.415 209 V N 5.323 125.077 119.914 -0.267 0.000 2.368 209 V HA 0.343 4.463 4.120 -0.000 0.000 0.266 209 V C 0.106 175.948 176.094 -0.419 0.000 1.045 209 V CA -0.397 61.660 62.300 -0.405 0.000 0.899 209 V CB 0.853 32.293 31.823 -0.639 0.000 1.006 209 V HN 0.468 nan 8.190 nan 0.000 0.470 210 L N 8.377 129.346 121.223 -0.422 0.000 2.287 210 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 210 L C -2.302 174.459 176.870 -0.181 0.000 1.022 210 L CA -1.884 52.695 54.840 -0.436 0.000 0.814 210 L CB 1.686 43.233 42.059 -0.853 0.000 1.217 210 L HN 0.384 nan 8.230 nan 0.000 0.420 211 P HA -0.022 nan 4.420 nan 0.000 0.274 211 P C -0.959 176.555 177.300 0.356 0.000 1.246 211 P CA -0.326 62.857 63.100 0.139 0.000 0.795 211 P CB 0.429 32.255 31.700 0.209 0.000 1.006 212 Y N 1.609 121.974 120.300 0.109 0.000 2.569 212 Y HA 0.228 4.778 4.550 -0.000 0.000 0.332 212 Y C -0.528 175.456 175.900 0.140 0.000 1.120 212 Y CA 0.441 58.622 58.100 0.135 0.000 1.416 212 Y CB 0.047 38.500 38.460 -0.012 0.000 1.210 212 Y HN 0.011 nan 8.280 nan 0.000 0.528 213 V N 7.520 127.190 119.914 -0.406 0.000 2.487 213 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 213 V C -0.631 175.033 176.094 -0.717 0.000 1.028 213 V CA -0.772 61.256 62.300 -0.454 0.000 0.860 213 V CB 1.578 33.152 31.823 -0.415 0.000 0.991 213 V HN 0.885 nan 8.190 nan 0.000 0.427 214 N N 1.588 119.999 118.700 -0.481 0.000 3.322 214 N HA 0.124 4.864 4.740 -0.000 0.000 0.233 214 N C 0.554 175.985 175.510 -0.133 0.000 1.399 214 N CA 0.185 53.046 53.050 -0.316 0.000 0.894 214 N CB 1.998 40.258 38.487 -0.377 0.000 1.440 214 N HN 0.490 nan 8.380 nan 0.000 0.503 215 S N -0.042 115.621 115.700 -0.062 0.000 2.607 215 S HA 0.270 4.740 4.470 -0.000 0.000 0.224 215 S C 0.536 175.139 174.600 0.004 0.000 0.969 215 S CA 0.160 58.339 58.200 -0.035 0.000 0.927 215 S CB -0.435 62.744 63.200 -0.035 0.000 0.772 215 S HN 0.370 nan 8.310 nan 0.000 0.533 216 L N -0.153 121.094 121.223 0.041 0.000 2.333 216 L HA 0.468 4.808 4.340 -0.000 0.000 0.263 216 L C 1.051 178.012 176.870 0.151 0.000 1.014 216 L CA -0.738 54.150 54.840 0.080 0.000 0.820 216 L CB 1.816 43.929 42.059 0.090 0.000 1.352 216 L HN -0.070 nan 8.230 nan 0.000 0.421 217 S N 0.650 116.420 115.700 0.116 0.000 2.383 217 S HA 0.146 4.616 4.470 -0.000 0.000 0.227 217 S C 0.346 174.995 174.600 0.082 0.000 1.026 217 S CA 1.018 59.290 58.200 0.120 0.000 0.981 217 S CB 0.097 63.323 63.200 0.042 0.000 0.818 217 S HN 0.434 nan 8.310 nan 0.000 0.472 218 I N -0.089 120.504 120.570 0.039 0.000 2.913 218 I HA 0.397 4.567 4.170 -0.000 0.000 0.302 218 I C -2.061 174.056 176.117 0.001 0.000 1.246 218 I CA -0.592 60.665 61.300 -0.071 0.000 1.010 218 I CB 2.411 40.311 38.000 -0.166 0.000 1.259 218 I HN -0.040 nan 8.210 nan 0.000 0.434 219 D N 2.102 122.502 120.400 -0.000 0.000 2.643 219 D HA 0.234 4.874 4.640 -0.000 0.000 0.283 219 D C -1.274 175.022 176.300 -0.007 0.000 1.242 219 D CA -0.191 53.829 54.000 0.034 0.000 0.863 219 D CB 2.452 43.380 40.800 0.213 0.000 1.382 219 D HN 0.296 nan 8.370 nan 0.000 0.444 220 S N 1.097 116.825 115.700 0.047 0.000 2.457 220 S HA 0.074 4.544 4.470 -0.000 0.000 0.294 220 S C 1.752 176.446 174.600 0.156 0.000 1.201 220 S CA -0.046 58.224 58.200 0.116 0.000 1.112 220 S CB -0.271 63.056 63.200 0.212 0.000 1.018 220 S HN 0.375 nan 8.310 nan 0.000 0.511 221 M N 4.386 124.057 119.600 0.118 0.000 2.175 221 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 221 M C 1.944 178.319 176.300 0.126 0.000 1.063 221 M CA 1.203 56.573 55.300 0.116 0.000 1.119 221 M CB -0.371 32.283 32.600 0.090 0.000 1.377 221 M HN 0.573 nan 8.290 nan 0.000 0.415 222 V N 0.598 120.589 119.914 0.128 0.000 2.427 222 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 222 V C 2.108 178.397 176.094 0.326 0.000 1.051 222 V CA 1.747 64.165 62.300 0.198 0.000 1.048 222 V CB -0.521 31.421 31.823 0.199 0.000 0.666 222 V HN 0.453 nan 8.190 nan 0.000 0.456 223 K N -1.525 119.050 120.400 0.291 0.000 2.243 223 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 223 K C 0.857 177.655 176.600 0.330 0.000 1.051 223 K CA 0.421 56.903 56.287 0.324 0.000 0.970 223 K CB 0.111 32.760 32.500 0.248 0.000 0.755 223 K HN 0.574 nan 8.250 nan 0.000 0.465 224 H N 0.461 119.628 119.070 0.162 0.000 2.759 224 H HA 0.243 4.799 4.556 -0.000 0.000 0.354 224 H C -1.253 174.146 175.328 0.119 0.000 1.074 224 H CA -0.851 55.269 56.048 0.120 0.000 1.226 224 H CB 1.220 31.039 29.762 0.095 0.000 1.648 224 H HN -0.080 nan 8.280 nan 0.000 0.529 225 N N 3.594 122.315 118.700 0.034 0.000 2.438 225 N HA 0.045 4.785 4.740 -0.000 0.000 0.282 225 N C 0.381 175.719 175.510 -0.287 0.000 1.037 225 N CA -0.412 52.596 53.050 -0.069 0.000 0.942 225 N CB 1.411 39.934 38.487 0.061 0.000 1.136 225 N HN 0.688 nan 8.380 nan 0.000 0.481 226 N N 0.818 119.376 118.700 -0.237 0.000 2.290 226 N HA -0.016 4.724 4.740 -0.000 0.000 0.179 226 N C -0.139 175.193 175.510 -0.296 0.000 1.016 226 N CA 0.945 53.795 53.050 -0.334 0.000 0.871 226 N CB 0.306 38.653 38.487 -0.233 0.000 0.987 226 N HN 0.519 nan 8.380 nan 0.000 0.431 227 W N 0.037 121.306 121.300 -0.051 0.000 2.882 227 W HA 0.621 5.281 4.660 -0.000 0.000 0.345 227 W C 0.058 176.546 176.519 -0.051 0.000 1.125 227 W CA -0.847 56.468 57.345 -0.050 0.000 1.167 227 W CB 1.685 31.125 29.460 -0.034 0.000 1.431 227 W HN -0.173 nan 8.180 nan 0.000 0.543 228 G N 2.511 111.462 108.800 0.253 0.000 2.513 228 G HA2 0.660 4.620 3.960 -0.000 0.000 0.317 228 G HA3 0.660 4.620 3.960 -0.000 0.000 0.317 228 G C -1.569 173.456 174.900 0.208 0.000 1.277 228 G CA -0.669 44.531 45.100 0.167 0.000 0.955 228 G HN 0.274 nan 8.290 nan 0.000 0.484 229 I N 1.942 122.675 120.570 0.271 0.000 2.330 229 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 229 I C 0.357 176.740 176.117 0.444 0.000 1.001 229 I CA -1.037 60.431 61.300 0.281 0.000 1.193 229 I CB 0.987 39.119 38.000 0.220 0.000 1.345 229 I HN 0.514 nan 8.210 nan 0.000 0.461 230 A N 8.202 131.253 122.820 0.385 0.000 2.318 230 A HA 0.819 5.139 4.320 -0.000 0.000 0.317 230 A C -0.488 177.354 177.584 0.429 0.000 1.159 230 A CA -0.480 51.849 52.037 0.487 0.000 0.799 230 A CB 0.833 20.069 19.000 0.392 0.000 1.194 230 A HN 0.624 nan 8.150 nan 0.000 0.479 231 I N 3.376 124.233 120.570 0.478 0.000 2.382 231 I HA 0.374 4.544 4.170 -0.000 0.000 0.285 231 I C -1.205 175.087 176.117 0.293 0.000 1.007 231 I CA -0.355 61.152 61.300 0.346 0.000 1.142 231 I CB 1.380 39.613 38.000 0.388 0.000 1.289 231 I HN 0.461 nan 8.210 nan 0.000 0.453 232 L N 8.325 129.616 121.223 0.113 0.000 2.381 232 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 232 L C -2.487 174.374 176.870 -0.016 0.000 0.997 232 L CA -1.680 53.154 54.840 -0.010 0.000 0.818 232 L CB 1.649 43.619 42.059 -0.147 0.000 1.310 232 L HN 0.295 nan 8.230 nan 0.000 0.416 233 P HA 0.192 nan 4.420 nan 0.000 0.274 233 P C 0.521 177.888 177.300 0.112 0.000 1.291 233 P CA -0.017 63.102 63.100 0.032 0.000 0.815 233 P CB 0.475 32.280 31.700 0.176 0.000 0.897 234 L N 1.903 123.205 121.223 0.131 0.000 2.131 234 L HA 0.095 4.435 4.340 -0.000 0.000 0.206 234 L C 1.164 178.135 176.870 0.168 0.000 1.087 234 L CA 0.952 55.891 54.840 0.165 0.000 0.767 234 L CB -0.221 41.961 42.059 0.204 0.000 0.917 234 L HN 0.302 nan 8.230 nan 0.000 0.441 235 A N -0.157 122.786 122.820 0.204 0.000 2.359 235 A HA 0.650 4.970 4.320 -0.000 0.000 0.303 235 A C -2.542 175.226 177.584 0.307 0.000 1.066 235 A CA -1.460 50.701 52.037 0.207 0.000 0.730 235 A CB 0.823 19.929 19.000 0.176 0.000 1.211 235 A HN -0.187 nan 8.150 nan 0.000 0.439 236 P HA 0.186 nan 4.420 nan 0.000 0.269 236 P C -0.146 177.282 177.300 0.214 0.000 1.215 236 P CA -0.273 63.007 63.100 0.301 0.000 0.780 236 P CB 0.425 32.235 31.700 0.183 0.000 0.898 237 L N 3.260 124.525 121.223 0.069 0.000 2.499 237 L HA 0.232 4.572 4.340 -0.000 0.000 0.273 237 L C 0.017 176.809 176.870 -0.130 0.000 1.195 237 L CA 0.998 55.619 54.840 -0.365 0.000 0.882 237 L CB -0.768 40.716 42.059 -0.958 0.000 1.133 237 L HN 0.341 nan 8.230 nan 0.000 0.483 238 N N 4.222 122.879 118.700 -0.072 0.000 2.371 238 N HA 0.446 5.186 4.740 -0.000 0.000 0.280 238 N C -2.028 173.526 175.510 0.074 0.000 1.084 238 N CA -0.345 52.709 53.050 0.007 0.000 0.892 238 N CB 1.934 40.434 38.487 0.020 0.000 1.653 238 N HN 0.446 nan 8.380 nan 0.000 0.480 239 F N 2.247 122.099 119.950 -0.163 0.000 2.588 239 F HA 0.633 5.160 4.527 -0.000 0.000 0.314 239 F C 0.626 176.314 175.800 -0.186 0.000 1.134 239 F CA 0.471 58.295 58.000 -0.294 0.000 0.961 239 F CB 0.817 39.444 39.000 -0.623 0.000 1.239 239 F HN 0.779 nan 8.300 nan 0.000 0.448 240 A N 3.286 125.523 122.820 -0.971 0.000 5.213 240 A HA -0.331 3.989 4.320 -0.000 0.000 0.347 240 A C 1.117 178.449 177.584 -0.421 0.000 1.682 240 A CA 2.029 53.580 52.037 -0.811 0.000 0.701 240 A CB -2.066 16.117 19.000 -1.361 0.000 1.474 240 A HN 1.381 nan 8.150 nan 0.000 0.405 241 S N 0.609 116.081 115.700 -0.379 0.000 2.855 241 S HA 0.298 4.768 4.470 -0.000 0.000 0.249 241 S C -0.537 173.961 174.600 -0.170 0.000 1.033 241 S CA 0.029 58.106 58.200 -0.206 0.000 1.038 241 S CB -0.044 63.070 63.200 -0.142 0.000 0.960 241 S HN 0.556 nan 8.310 nan 0.000 0.548 242 E N 1.607 121.678 120.200 -0.216 0.000 2.373 242 E HA 0.146 4.496 4.350 -0.000 0.000 0.267 242 E C 1.080 177.655 176.600 -0.041 0.000 1.032 242 E CA -0.053 56.290 56.400 -0.094 0.000 0.889 242 E CB 0.891 30.585 29.700 -0.011 0.000 0.984 242 E HN 0.343 nan 8.360 nan 0.000 0.425 243 S N 0.747 116.437 115.700 -0.018 0.000 2.446 243 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 243 S C 0.801 175.410 174.600 0.015 0.000 1.016 243 S CA -0.039 58.159 58.200 -0.003 0.000 0.943 243 S CB 0.284 63.483 63.200 -0.002 0.000 0.786 243 S HN 0.194 nan 8.310 nan 0.000 0.508 244 S N 3.276 118.992 115.700 0.027 0.000 2.143 244 S HA 0.426 4.896 4.470 -0.000 0.000 0.188 244 S C -2.695 171.937 174.600 0.053 0.000 1.431 244 S CA -1.077 57.146 58.200 0.038 0.000 1.253 244 S CB 0.564 63.786 63.200 0.038 0.000 1.137 244 S HN 0.421 nan 8.310 nan 0.000 0.457 245 P HA 0.343 nan 4.420 nan 0.000 0.272 245 P C -0.290 177.023 177.300 0.021 0.000 1.230 245 P CA -0.075 63.068 63.100 0.071 0.000 0.788 245 P CB 0.569 32.321 31.700 0.086 0.000 0.949 246 E N 2.038 122.249 120.200 0.019 0.000 2.304 246 E HA 0.431 4.781 4.350 -0.000 0.000 0.277 246 E C -1.402 175.195 176.600 -0.006 0.000 0.898 246 E CA -0.633 55.778 56.400 0.018 0.000 0.764 246 E CB 1.509 31.239 29.700 0.050 0.000 1.216 246 E HN 0.484 nan 8.360 nan 0.000 0.419 247 I N 0.376 120.946 120.570 -0.001 0.000 2.828 247 I HA 0.669 4.839 4.170 -0.000 0.000 0.302 247 I C -2.699 173.471 176.117 0.088 0.000 1.101 247 I CA -2.814 58.485 61.300 -0.002 0.000 1.031 247 I CB 2.450 40.410 38.000 -0.067 0.000 1.231 247 I HN 0.138 nan 8.210 nan 0.000 0.427 248 P HA 0.490 nan 4.420 nan 0.000 0.281 248 P C -0.910 176.390 177.300 0.000 0.000 1.249 248 P CA -0.232 62.883 63.100 0.025 0.000 0.810 248 P CB 1.287 32.981 31.700 -0.010 0.000 1.008 249 I N 1.225 121.746 120.570 -0.082 0.000 2.418 249 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 249 I C -0.052 175.946 176.117 -0.198 0.000 1.008 249 I CA -0.261 60.932 61.300 -0.179 0.000 1.104 249 I CB 1.845 39.624 38.000 -0.368 0.000 1.264 249 I HN 0.101 nan 8.210 nan 0.000 0.438 250 T N 6.883 121.325 114.554 -0.187 0.000 2.779 250 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 250 T C -0.396 174.150 174.700 -0.257 0.000 0.987 250 T CA -0.449 61.537 62.100 -0.191 0.000 0.966 250 T CB 1.392 70.183 68.868 -0.130 0.000 0.933 250 T HN 0.150 nan 8.240 nan 0.000 0.442 251 L N 3.604 124.632 121.223 -0.325 0.000 2.276 251 L HA 0.439 4.779 4.340 -0.000 0.000 0.286 251 L C 0.333 177.060 176.870 -0.239 0.000 1.061 251 L CA 0.306 54.914 54.840 -0.387 0.000 0.807 251 L CB 1.089 42.748 42.059 -0.667 0.000 1.177 251 L HN 0.653 nan 8.230 nan 0.000 0.429 252 T N 5.625 120.087 114.554 -0.155 0.000 2.809 252 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 252 T C -0.317 174.416 174.700 0.055 0.000 0.992 252 T CA -0.258 61.820 62.100 -0.037 0.000 0.957 252 T CB 0.742 69.575 68.868 -0.058 0.000 0.942 252 T HN 0.246 nan 8.240 nan 0.000 0.439 253 I N 2.350 122.981 120.570 0.102 0.000 2.509 253 I HA 0.713 4.883 4.170 -0.000 0.000 0.293 253 I C -0.113 176.104 176.117 0.167 0.000 1.020 253 I CA -1.171 60.196 61.300 0.112 0.000 1.088 253 I CB 1.878 39.838 38.000 -0.067 0.000 1.267 253 I HN 0.645 nan 8.210 nan 0.000 0.430 254 A N 7.618 130.466 122.820 0.047 0.000 2.304 254 A HA 0.789 5.109 4.320 -0.000 0.000 0.314 254 A C -2.669 174.823 177.584 -0.153 0.000 1.187 254 A CA -1.714 50.177 52.037 -0.243 0.000 0.810 254 A CB 0.633 19.087 19.000 -0.910 0.000 1.183 254 A HN 0.318 nan 8.150 nan 0.000 0.487 255 P HA 0.315 nan 4.420 nan 0.000 0.269 255 P C -0.582 176.554 177.300 -0.273 0.000 1.209 255 P CA 0.385 63.320 63.100 -0.276 0.000 0.776 255 P CB 0.492 31.981 31.700 -0.352 0.000 0.876 256 M N 0.905 120.293 119.600 -0.354 0.000 2.446 256 M HA 0.256 4.736 4.480 -0.000 0.000 0.294 256 M C -0.237 175.846 176.300 -0.363 0.000 1.158 256 M CA -0.592 54.528 55.300 -0.299 0.000 0.899 256 M CB 1.902 34.317 32.600 -0.309 0.000 1.687 256 M HN 0.310 nan 8.290 nan 0.000 0.455 257 C N 1.371 120.427 119.300 -0.407 0.000 3.886 257 C HA -0.144 4.316 4.460 -0.000 0.000 0.295 257 C C 0.831 175.324 174.990 -0.828 0.000 1.411 257 C CA -0.167 58.276 59.018 -0.959 0.000 2.059 257 C CB -3.635 23.512 27.740 -0.988 0.000 1.329 257 C HN 0.990 nan 8.230 nan 0.000 0.670 258 C N 0.661 119.740 119.300 -0.369 0.000 2.388 258 C HA 0.815 5.275 4.460 -0.000 0.000 0.362 258 C C 0.118 174.973 174.990 -0.226 0.000 1.266 258 C CA -0.322 58.507 59.018 -0.317 0.000 2.028 258 C CB 0.720 28.391 27.740 -0.114 0.000 2.440 258 C HN 0.804 nan 8.230 nan 0.000 0.547 259 E N 2.113 122.005 120.200 -0.513 0.000 2.383 259 E HA 0.772 5.122 4.350 -0.000 0.000 0.275 259 E C -1.829 174.320 176.600 -0.751 0.000 0.918 259 E CA -0.638 55.554 56.400 -0.347 0.000 0.764 259 E CB 1.631 31.308 29.700 -0.037 0.000 1.252 259 E HN 0.607 nan 8.360 nan 0.000 0.449 260 F N 0.721 120.524 119.950 -0.245 0.000 2.565 260 F HA 0.498 5.025 4.527 -0.000 0.000 0.313 260 F C -0.305 175.255 175.800 -0.400 0.000 1.091 260 F CA -0.697 57.048 58.000 -0.424 0.000 0.915 260 F CB 2.309 40.820 39.000 -0.814 0.000 1.208 260 F HN 0.456 nan 8.300 nan 0.000 0.453 261 N N -0.604 118.063 118.700 -0.054 0.000 2.380 261 N HA 0.651 5.391 4.740 -0.000 0.000 0.290 261 N C -0.203 175.458 175.510 0.251 0.000 1.236 261 N CA -0.315 52.776 53.050 0.069 0.000 0.780 261 N CB 2.037 40.531 38.487 0.011 0.000 1.438 261 N HN 0.919 nan 8.380 nan 0.000 0.491 262 G N 0.372 109.344 108.800 0.288 0.000 2.291 262 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.271 262 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.271 262 G C -0.594 174.499 174.900 0.322 0.000 1.099 262 G CA -0.311 44.990 45.100 0.334 0.000 0.919 262 G HN 0.458 nan 8.290 nan 0.000 0.496 263 L N 0.139 121.527 121.223 0.275 0.000 2.455 263 L HA 0.725 5.065 4.340 -0.000 0.000 0.272 263 L C 0.741 177.635 176.870 0.040 0.000 1.174 263 L CA 0.440 55.297 54.840 0.030 0.000 0.869 263 L CB 0.256 42.298 42.059 -0.029 0.000 1.130 263 L HN 0.614 nan 8.230 nan 0.000 0.474 264 R N 2.349 122.869 120.500 0.033 0.000 3.444 264 R HA 0.505 4.845 4.340 -0.000 0.000 0.255 264 R C -0.715 175.648 176.300 0.105 0.000 1.246 264 R CA -0.858 55.275 56.100 0.055 0.000 0.990 264 R CB -0.082 30.244 30.300 0.045 0.000 1.503 264 R HN 0.645 nan 8.270 nan 0.000 0.449 265 N N 1.195 119.937 118.700 0.071 0.000 2.371 265 N HA 0.041 4.781 4.740 -0.000 0.000 0.243 265 N C -0.176 175.296 175.510 -0.064 0.000 1.287 265 N CA -0.345 52.744 53.050 0.065 0.000 0.911 265 N CB 0.771 39.264 38.487 0.011 0.000 1.142 265 N HN 0.502 nan 8.380 nan 0.000 0.451 266 I N 0.268 120.649 120.570 -0.315 0.000 2.648 266 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 266 I C 0.054 176.010 176.117 -0.269 0.000 1.153 266 I CA 0.010 60.944 61.300 -0.610 0.000 1.426 266 I CB 0.415 37.826 38.000 -0.982 0.000 1.381 266 I HN 0.470 nan 8.210 nan 0.000 0.571 267 T N 8.608 123.076 114.554 -0.143 0.000 2.853 267 T HA 0.246 4.596 4.350 -0.000 0.000 0.298 267 T C -0.023 174.565 174.700 -0.186 0.000 0.978 267 T CA 0.069 62.144 62.100 -0.042 0.000 1.152 267 T CB 0.012 68.993 68.868 0.188 0.000 0.914 267 T HN 0.348 nan 8.240 nan 0.000 0.539 268 L N 6.575 127.696 121.223 -0.169 0.000 2.384 268 L HA 0.349 4.689 4.340 -0.000 0.000 0.261 268 L C -1.864 174.913 176.870 -0.155 0.000 1.024 268 L CA -1.813 52.895 54.840 -0.219 0.000 0.899 268 L CB 0.820 42.778 42.059 -0.167 0.000 1.243 268 L HN 0.461 nan 8.230 nan 0.000 0.449 269 P HA 0.211 nan 4.420 nan 0.000 0.277 269 P C -0.680 176.595 177.300 -0.042 0.000 1.240 269 P CA -0.715 62.349 63.100 -0.060 0.000 0.798 269 P CB 0.881 32.628 31.700 0.079 0.000 0.979 270 R N 2.362 122.838 120.500 -0.040 0.000 2.248 270 R HA 0.227 4.567 4.340 -0.000 0.000 0.337 270 R C 0.177 176.530 176.300 0.088 0.000 1.106 270 R CA -0.128 55.969 56.100 -0.004 0.000 0.959 270 R CB -0.480 29.802 30.300 -0.031 0.000 1.075 270 R HN 0.513 nan 8.270 nan 0.000 0.480 271 L N 2.485 123.761 121.223 0.088 0.000 2.515 271 L HA 0.139 4.479 4.340 -0.000 0.000 0.223 271 L C 0.468 177.383 176.870 0.076 0.000 1.079 271 L CA 0.296 55.212 54.840 0.128 0.000 0.857 271 L CB 0.319 42.443 42.059 0.107 0.000 1.050 271 L HN 0.599 nan 8.230 nan 0.000 0.476 272 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