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 2qjj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKITAARVII TCPGRNFVTL KIETDQGVYG IGDATLNGRE LSVVAYLQEH DATA SEQUENCE VAPCLIGMDP RRIEDIWQYV YRGAYWRRGP VTMRAIAAVD MALWDIKAKM DATA SEQUENCE AGMPLYQLLG GRSRDGIMVY GHANGSDIAE TVEAVGHYID MGYKAIRAQT DATA SEQUENCE GVPGIXXXXX XXXXXXXXXX XXXSLPSVTG WDTRKALNYV PKLFEELRKT DATA SEQUENCE YGFDHHLLHD GHHRYTPQEA ANLGKMLEPY QLFWLEDCTP AENQEAFRLV DATA SEQUENCE RQHTVTPLAV GEIFNTIWDA KDLIQNQLID YIRATVVGAG GLTHLRRIAD DATA SEQUENCE LASLYQVRTG CHGATDLSPV TMGCALHFDT WVPNFGIQEY MRHTEETDAV DATA SEQUENCE FPHDYWFEKG ELFVGETPGH GVDIDEELAA KYPYKPAYLP VARLEDGTMW DATA SEQUENCE NW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 K N 1.021 121.412 120.400 -0.015 0.000 2.482 2 K HA 0.724 5.044 4.320 0.000 0.000 0.257 2 K C -1.400 175.195 176.600 -0.009 0.000 0.969 2 K CA -0.808 55.469 56.287 -0.017 0.000 0.842 2 K CB 3.115 35.605 32.500 -0.016 0.000 1.359 2 K HN 0.648 nan 8.250 nan 0.000 0.441 3 I N 2.082 122.645 120.570 -0.012 0.000 2.471 3 I HA -0.020 4.150 4.170 0.000 0.000 0.286 3 I C 1.353 177.471 176.117 0.003 0.000 1.079 3 I CA 0.200 61.501 61.300 0.000 0.000 1.398 3 I CB 1.093 39.090 38.000 -0.004 0.000 1.403 3 I HN 0.857 nan 8.210 nan 0.000 0.530 4 T N 1.992 116.553 114.554 0.013 0.000 3.015 4 T HA 0.483 4.833 4.350 0.000 0.000 0.250 4 T C 0.412 175.119 174.700 0.011 0.000 1.057 4 T CA 0.044 62.150 62.100 0.010 0.000 1.066 4 T CB 0.487 69.363 68.868 0.014 0.000 0.959 4 T HN 0.655 nan 8.240 nan 0.000 0.488 5 A N 0.112 122.943 122.820 0.018 0.000 2.605 5 A HA 0.815 5.135 4.320 0.000 0.000 0.294 5 A C -1.460 176.141 177.584 0.028 0.000 1.062 5 A CA -0.584 51.463 52.037 0.018 0.000 0.682 5 A CB 0.910 19.917 19.000 0.011 0.000 1.278 5 A HN 0.930 nan 8.150 nan 0.000 0.410 6 A N 1.935 124.773 122.820 0.030 0.000 2.815 6 A HA 0.649 4.969 4.320 0.000 0.000 0.318 6 A C -0.258 177.351 177.584 0.042 0.000 1.186 6 A CA -0.436 51.629 52.037 0.045 0.000 0.754 6 A CB 0.389 19.420 19.000 0.052 0.000 1.151 6 A HN 0.699 nan 8.150 nan 0.000 0.452 7 R N 0.711 121.233 120.500 0.037 0.000 2.428 7 R HA 0.583 4.923 4.340 0.000 0.000 0.294 7 R C -0.772 175.557 176.300 0.048 0.000 1.000 7 R CA -0.610 55.508 56.100 0.031 0.000 0.960 7 R CB 1.975 32.282 30.300 0.012 0.000 1.076 7 R HN 0.351 nan 8.270 nan 0.000 0.475 8 V N 5.032 124.973 119.914 0.046 0.000 2.394 8 V HA 0.368 4.488 4.120 0.000 0.000 0.282 8 V C 0.139 176.268 176.094 0.058 0.000 1.031 8 V CA -0.481 61.856 62.300 0.062 0.000 0.881 8 V CB 1.300 33.155 31.823 0.054 0.000 0.982 8 V HN 0.585 nan 8.190 nan 0.000 0.451 9 I N 6.019 126.641 120.570 0.086 0.000 2.406 9 I HA 0.524 4.694 4.170 0.000 0.000 0.290 9 I C -0.541 175.654 176.117 0.130 0.000 0.999 9 I CA -0.345 61.009 61.300 0.090 0.000 1.124 9 I CB 1.795 39.848 38.000 0.088 0.000 1.289 9 I HN 0.419 nan 8.210 nan 0.000 0.441 10 I N 4.844 125.484 120.570 0.116 0.000 2.433 10 I HA 0.549 4.719 4.170 0.000 0.000 0.292 10 I C -0.095 176.139 176.117 0.194 0.000 1.001 10 I CA -0.334 61.059 61.300 0.156 0.000 1.119 10 I CB 2.164 40.215 38.000 0.084 0.000 1.289 10 I HN 0.500 nan 8.210 nan 0.000 0.438 11 T N 3.945 118.657 114.554 0.264 0.000 2.853 11 T HA 0.324 4.674 4.350 0.000 0.000 0.311 11 T C -1.646 173.217 174.700 0.271 0.000 1.307 11 T CA -0.382 61.876 62.100 0.264 0.000 1.019 11 T CB 1.644 70.651 68.868 0.231 0.000 1.264 11 T HN 0.723 nan 8.240 nan 0.000 0.497 12 C N 6.383 125.820 119.300 0.228 0.000 3.414 12 C HA 0.550 5.010 4.460 0.000 0.000 0.208 12 C C -2.364 172.656 174.990 0.050 0.000 1.422 12 C CA -1.505 57.577 59.018 0.106 0.000 1.437 12 C CB -0.014 27.745 27.740 0.032 0.000 1.850 12 C HN 0.641 nan 8.230 nan 0.000 0.481 13 P HA 0.304 nan 4.420 nan 0.000 0.220 13 P C 0.909 178.120 177.300 -0.150 0.000 1.806 13 P CA 1.340 64.163 63.100 -0.462 0.000 0.976 13 P CB -0.158 31.219 31.700 -0.539 0.000 1.952 14 G N 1.435 110.190 108.800 -0.075 0.000 2.391 14 G HA2 -0.165 3.795 3.960 0.000 0.000 0.204 14 G HA3 -0.165 3.795 3.960 0.000 0.000 0.204 14 G C 0.096 174.961 174.900 -0.058 0.000 1.012 14 G CA -0.026 45.060 45.100 -0.023 0.000 0.651 14 G HN 0.718 nan 8.290 nan 0.000 0.494 15 R N -0.745 119.677 120.500 -0.130 0.000 2.741 15 R HA 0.555 4.895 4.340 0.000 0.000 0.276 15 R C -1.374 174.658 176.300 -0.447 0.000 1.028 15 R CA -0.915 55.019 56.100 -0.278 0.000 0.865 15 R CB -0.084 30.028 30.300 -0.314 0.000 1.268 15 R HN 0.029 nan 8.270 nan 0.000 0.475 16 N N 0.484 118.931 118.700 -0.422 0.000 2.513 16 N HA 0.302 5.042 4.740 0.000 0.000 0.268 16 N C -1.227 173.993 175.510 -0.485 0.000 1.180 16 N CA 0.463 53.344 53.050 -0.283 0.000 0.948 16 N CB 0.289 38.726 38.487 -0.084 0.000 1.083 16 N HN 0.283 nan 8.380 nan 0.000 0.455 17 F N 0.083 120.139 119.950 0.177 0.000 2.581 17 F HA 0.359 4.886 4.527 0.000 0.000 0.311 17 F C -0.180 175.737 175.800 0.196 0.000 1.113 17 F CA -0.860 57.242 58.000 0.170 0.000 0.935 17 F CB 1.457 40.596 39.000 0.232 0.000 1.232 17 F HN -0.013 nan 8.300 nan 0.000 0.445 18 V N 2.217 122.340 119.914 0.348 0.000 2.495 18 V HA 0.722 4.842 4.120 0.000 0.000 0.298 18 V C -0.460 175.770 176.094 0.226 0.000 1.031 18 V CA -0.498 61.947 62.300 0.241 0.000 0.871 18 V CB 2.058 33.974 31.823 0.156 0.000 0.988 18 V HN 0.830 nan 8.190 nan 0.000 0.432 19 T N 5.412 120.100 114.554 0.223 0.000 2.876 19 T HA 0.636 4.986 4.350 0.000 0.000 0.289 19 T C -0.979 173.819 174.700 0.163 0.000 1.014 19 T CA -0.416 61.809 62.100 0.210 0.000 0.986 19 T CB 1.870 70.924 68.868 0.309 0.000 1.021 19 T HN 0.435 nan 8.240 nan 0.000 0.458 20 L N 2.624 123.940 121.223 0.154 0.000 2.307 20 L HA 0.689 5.029 4.340 0.000 0.000 0.284 20 L C -0.414 176.541 176.870 0.142 0.000 1.023 20 L CA -0.392 54.528 54.840 0.133 0.000 0.810 20 L CB 1.138 43.275 42.059 0.130 0.000 1.231 20 L HN 0.557 nan 8.230 nan 0.000 0.423 21 K N 5.988 126.452 120.400 0.108 0.000 2.483 21 K HA 0.518 4.838 4.320 0.000 0.000 0.256 21 K C -1.383 175.270 176.600 0.088 0.000 0.961 21 K CA -0.444 55.903 56.287 0.100 0.000 0.873 21 K CB 0.856 33.370 32.500 0.023 0.000 1.107 21 K HN 0.681 nan 8.250 nan 0.000 0.432 22 I N 4.247 124.892 120.570 0.124 0.000 2.304 22 I HA 0.174 4.344 4.170 0.000 0.000 0.291 22 I C -0.061 176.131 176.117 0.125 0.000 1.018 22 I CA -0.449 60.913 61.300 0.103 0.000 1.260 22 I CB 1.370 39.428 38.000 0.097 0.000 1.390 22 I HN 0.566 nan 8.210 nan 0.000 0.475 23 E N 4.349 124.602 120.200 0.089 0.000 2.214 23 E HA 0.499 4.849 4.350 0.000 0.000 0.274 23 E C -0.354 176.289 176.600 0.071 0.000 0.977 23 E CA -0.656 55.805 56.400 0.101 0.000 0.827 23 E CB 2.080 31.813 29.700 0.056 0.000 1.130 23 E HN 0.629 nan 8.360 nan 0.000 0.394 24 T N -2.089 112.509 114.554 0.073 0.000 2.926 24 T HA 0.186 4.536 4.350 0.000 0.000 0.289 24 T C 0.345 175.065 174.700 0.033 0.000 1.054 24 T CA -0.865 61.258 62.100 0.040 0.000 1.015 24 T CB 1.221 70.105 68.868 0.027 0.000 1.167 24 T HN 0.468 nan 8.240 nan 0.000 0.526 25 D N -0.649 119.761 120.400 0.017 0.000 2.349 25 D HA 0.015 4.655 4.640 0.000 0.000 0.224 25 D C 1.357 177.664 176.300 0.012 0.000 1.029 25 D CA 0.294 54.303 54.000 0.014 0.000 0.879 25 D CB 0.091 40.894 40.800 0.006 0.000 0.906 25 D HN 0.491 nan 8.370 nan 0.000 0.528 26 Q N -0.293 119.514 119.800 0.012 0.000 2.396 26 Q HA 0.288 4.628 4.340 0.000 0.000 0.209 26 Q C 1.440 177.448 176.000 0.013 0.000 0.906 26 Q CA 1.189 56.995 55.803 0.006 0.000 0.927 26 Q CB 0.435 29.170 28.738 -0.004 0.000 1.069 26 Q HN 0.335 nan 8.270 nan 0.000 0.523 27 G N -0.689 108.130 108.800 0.032 0.000 2.493 27 G HA2 -0.248 3.713 3.960 0.000 0.000 0.206 27 G HA3 -0.248 3.713 3.960 0.000 0.000 0.206 27 G C -0.069 174.873 174.900 0.071 0.000 1.109 27 G CA -0.084 45.048 45.100 0.052 0.000 0.689 27 G HN 0.387 nan 8.290 nan 0.000 0.516 28 V N 2.893 122.813 119.914 0.010 0.000 2.763 28 V HA 0.537 4.657 4.120 0.000 0.000 0.306 28 V C 0.272 176.382 176.094 0.025 0.000 1.059 28 V CA 0.687 62.951 62.300 -0.060 0.000 1.138 28 V CB 0.304 32.076 31.823 -0.085 0.000 0.940 28 V HN 1.261 nan 8.190 nan 0.000 0.489 29 Y N 3.583 123.884 120.300 0.002 0.000 2.638 29 Y HA 0.951 5.501 4.550 0.000 0.000 0.339 29 Y C -0.102 175.803 175.900 0.009 0.000 1.084 29 Y CA -0.952 57.156 58.100 0.012 0.000 1.068 29 Y CB 1.567 40.042 38.460 0.025 0.000 1.294 29 Y HN 0.830 nan 8.280 nan 0.000 0.480 30 G N 0.904 109.883 108.800 0.298 0.000 2.660 30 G HA2 0.654 4.614 3.960 0.000 0.000 0.294 30 G HA3 0.654 4.614 3.960 0.000 0.000 0.294 30 G C -1.757 173.317 174.900 0.290 0.000 1.369 30 G CA -1.047 44.172 45.100 0.197 0.000 0.912 30 G HN 1.144 nan 8.290 nan 0.000 0.479 31 I N -1.301 119.463 120.570 0.324 0.000 2.785 31 I HA 0.985 5.155 4.170 0.000 0.000 0.302 31 I C -0.021 176.322 176.117 0.377 0.000 1.069 31 I CA -1.290 60.213 61.300 0.339 0.000 1.045 31 I CB 2.652 40.867 38.000 0.359 0.000 1.236 31 I HN 0.785 nan 8.210 nan 0.000 0.429 32 G N 1.878 110.830 108.800 0.253 0.000 2.659 32 G HA2 0.407 4.367 3.960 0.000 0.000 0.296 32 G HA3 0.407 4.367 3.960 0.000 0.000 0.296 32 G C -2.138 172.838 174.900 0.126 0.000 1.369 32 G CA -0.426 44.790 45.100 0.194 0.000 0.937 32 G HN 0.726 nan 8.290 nan 0.000 0.485 33 D N 0.143 120.581 120.400 0.063 0.000 2.302 33 D HA 0.558 5.198 4.640 0.000 0.000 0.248 33 D C 0.689 177.039 176.300 0.082 0.000 1.094 33 D CA 0.246 54.268 54.000 0.036 0.000 0.897 33 D CB 1.698 42.473 40.800 -0.040 0.000 1.200 33 D HN 0.507 nan 8.370 nan 0.000 0.429 34 A N 2.505 125.386 122.820 0.102 0.000 2.635 34 A HA 0.195 4.515 4.320 0.000 0.000 0.279 34 A C 0.429 178.077 177.584 0.107 0.000 1.122 34 A CA -0.362 51.735 52.037 0.101 0.000 0.965 34 A CB -0.065 18.998 19.000 0.105 0.000 1.221 34 A HN 0.471 nan 8.150 nan 0.000 0.566 35 T N 1.207 115.842 114.554 0.135 0.000 2.829 35 T HA 0.329 4.679 4.350 0.000 0.000 0.293 35 T C -0.481 174.289 174.700 0.117 0.000 0.970 35 T CA 0.725 62.916 62.100 0.153 0.000 1.168 35 T CB 0.570 69.586 68.868 0.247 0.000 0.911 35 T HN 0.292 nan 8.240 nan 0.000 0.535 36 L N 5.036 126.313 121.223 0.091 0.000 2.366 36 L HA 0.417 4.757 4.340 0.000 0.000 0.266 36 L C -0.173 176.734 176.870 0.062 0.000 1.010 36 L CA -0.739 54.146 54.840 0.075 0.000 0.879 36 L CB 0.815 42.905 42.059 0.053 0.000 1.228 36 L HN 0.424 nan 8.230 nan 0.000 0.439 37 N N 3.431 122.172 118.700 0.069 0.000 2.301 37 N HA 0.242 4.983 4.740 0.000 0.000 0.267 37 N C 1.311 176.832 175.510 0.018 0.000 1.304 37 N CA 1.769 54.842 53.050 0.038 0.000 0.851 37 N CB 0.558 39.088 38.487 0.072 0.000 1.070 37 N HN 0.903 nan 8.380 nan 0.000 0.483 38 G N 3.504 112.280 108.800 -0.040 0.000 2.199 38 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 38 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 38 G C 0.550 175.411 174.900 -0.066 0.000 0.982 38 G CA 0.133 45.182 45.100 -0.084 0.000 0.632 38 G HN 0.615 nan 8.290 nan 0.000 0.529 39 R N -0.312 120.182 120.500 -0.009 0.000 2.582 39 R HA 0.282 4.622 4.340 0.000 0.000 0.453 39 R C 1.213 177.527 176.300 0.025 0.000 0.969 39 R CA 0.353 56.462 56.100 0.015 0.000 1.113 39 R CB 0.153 30.474 30.300 0.036 0.000 1.507 39 R HN 0.390 nan 8.270 nan 0.000 0.587 40 E N 0.957 121.179 120.200 0.036 0.000 2.086 40 E HA -0.158 4.192 4.350 0.000 0.000 0.200 40 E C 1.571 178.173 176.600 0.004 0.000 1.012 40 E CA 1.377 57.809 56.400 0.052 0.000 0.812 40 E CB -0.105 29.671 29.700 0.128 0.000 0.743 40 E HN 0.236 nan 8.360 nan 0.000 0.453 41 L N 0.842 122.035 121.223 -0.049 0.000 2.376 41 L HA -0.085 4.255 4.340 0.000 0.000 0.219 41 L C 2.290 179.153 176.870 -0.011 0.000 1.133 41 L CA 0.992 55.775 54.840 -0.094 0.000 0.816 41 L CB -0.626 41.330 42.059 -0.173 0.000 0.933 41 L HN 0.216 nan 8.230 nan 0.000 0.449 42 S N -0.694 115.021 115.700 0.024 0.000 2.383 42 S HA -0.100 4.370 4.470 0.000 0.000 0.227 42 S C 1.844 176.509 174.600 0.107 0.000 1.026 42 S CA 0.873 59.112 58.200 0.065 0.000 0.981 42 S CB -0.562 62.673 63.200 0.059 0.000 0.818 42 S HN 0.186 nan 8.310 nan 0.000 0.472 43 V N 1.672 121.632 119.914 0.076 0.000 2.453 43 V HA -0.059 4.061 4.120 0.000 0.000 0.247 43 V C 2.635 178.804 176.094 0.124 0.000 1.048 43 V CA 1.192 63.549 62.300 0.094 0.000 1.049 43 V CB -0.778 31.076 31.823 0.051 0.000 0.672 43 V HN 0.422 nan 8.190 nan 0.000 0.457 44 V N 0.686 120.643 119.914 0.071 0.000 2.287 44 V HA -0.297 3.823 4.120 0.000 0.000 0.248 44 V C 2.741 178.876 176.094 0.068 0.000 1.053 44 V CA 2.292 64.622 62.300 0.050 0.000 1.027 44 V CB -1.100 30.712 31.823 -0.018 0.000 0.646 44 V HN 0.564 nan 8.190 nan 0.000 0.447 45 A N -1.408 121.456 122.820 0.074 0.000 1.898 45 A HA -0.247 4.073 4.320 0.000 0.000 0.216 45 A C 2.148 179.822 177.584 0.150 0.000 1.181 45 A CA 1.876 53.956 52.037 0.072 0.000 0.620 45 A CB -0.811 18.232 19.000 0.072 0.000 0.819 45 A HN 0.611 nan 8.150 nan 0.000 0.442 46 Y N 0.273 120.641 120.300 0.113 0.000 2.165 46 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 46 Y C 2.048 178.035 175.900 0.145 0.000 1.155 46 Y CA 2.065 60.269 58.100 0.173 0.000 1.164 46 Y CB -0.125 38.394 38.460 0.098 0.000 0.978 46 Y HN 0.246 nan 8.280 nan 0.000 0.513 47 L N -0.679 120.723 121.223 0.298 0.000 2.034 47 L HA -0.195 4.145 4.340 0.000 0.000 0.203 47 L C 2.595 179.518 176.870 0.089 0.000 1.074 47 L CA 1.599 56.559 54.840 0.199 0.000 0.748 47 L CB -0.682 41.475 42.059 0.164 0.000 0.905 47 L HN 0.182 nan 8.230 nan 0.000 0.439 48 Q N -0.213 119.615 119.800 0.048 0.000 2.084 48 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 48 Q C 1.910 177.861 176.000 -0.080 0.000 0.978 48 Q CA 1.501 57.300 55.803 -0.007 0.000 0.844 48 Q CB 0.267 28.998 28.738 -0.012 0.000 0.898 48 Q HN 0.371 nan 8.270 nan 0.000 0.426 49 E N -1.248 118.848 120.200 -0.175 0.000 2.318 49 E HA -0.046 4.304 4.350 0.000 0.000 0.193 49 E C 1.337 177.563 176.600 -0.624 0.000 0.998 49 E CA 0.716 56.868 56.400 -0.413 0.000 0.859 49 E CB 0.326 29.684 29.700 -0.571 0.000 0.812 49 E HN 0.528 nan 8.360 nan 0.000 0.492 50 H N -0.999 118.025 119.070 -0.077 0.000 2.179 50 H HA 0.197 4.753 4.556 0.000 0.000 0.246 50 H C 2.227 177.523 175.328 -0.055 0.000 0.904 50 H CA 0.400 56.380 56.048 -0.114 0.000 1.113 50 H CB 0.118 29.712 29.762 -0.280 0.000 1.396 50 H HN -0.111 nan 8.280 nan 0.000 0.484 51 V N 2.012 121.986 119.914 0.099 0.000 2.270 51 V HA -0.169 3.951 4.120 0.000 0.000 0.245 51 V C 2.858 179.021 176.094 0.115 0.000 1.043 51 V CA 1.814 64.196 62.300 0.137 0.000 1.014 51 V CB -1.045 30.903 31.823 0.209 0.000 0.645 51 V HN 0.442 nan 8.190 nan 0.000 0.447 52 A N 0.674 123.546 122.820 0.087 0.000 1.903 52 A HA -0.198 4.122 4.320 0.000 0.000 0.219 52 A C 0.578 178.188 177.584 0.043 0.000 1.191 52 A CA 2.478 54.552 52.037 0.061 0.000 0.638 52 A CB -2.070 16.957 19.000 0.044 0.000 0.823 52 A HN 0.535 nan 8.150 nan 0.000 0.451 53 P HA -0.104 nan 4.420 nan 0.000 0.218 53 P C 1.344 178.668 177.300 0.039 0.000 1.148 53 P CA 1.271 64.385 63.100 0.023 0.000 0.822 53 P CB -0.245 31.459 31.700 0.007 0.000 0.784 54 C N -1.817 117.528 119.300 0.075 0.000 2.464 54 C HA 0.040 4.500 4.460 0.000 0.000 0.278 54 C C 2.564 177.558 174.990 0.007 0.000 1.375 54 C CA 0.376 59.453 59.018 0.099 0.000 1.761 54 C CB -1.685 26.214 27.740 0.266 0.000 1.944 54 C HN 0.206 nan 8.230 nan 0.000 0.509 55 L N 0.710 121.942 121.223 0.015 0.000 2.217 55 L HA 0.016 4.356 4.340 0.000 0.000 0.211 55 L C 0.760 177.610 176.870 -0.033 0.000 1.107 55 L CA 0.511 55.336 54.840 -0.025 0.000 0.783 55 L CB -0.528 41.542 42.059 0.018 0.000 0.919 55 L HN 0.230 nan 8.230 nan 0.000 0.442 56 I N 1.447 122.009 120.570 -0.013 0.000 2.821 56 I HA -0.037 4.133 4.170 0.000 0.000 0.294 56 I C 1.524 177.624 176.117 -0.027 0.000 1.210 56 I CA 1.296 62.589 61.300 -0.013 0.000 1.430 56 I CB -0.631 37.367 38.000 -0.004 0.000 1.356 56 I HN 0.422 nan 8.210 nan 0.000 0.563 57 G N 5.551 114.335 108.800 -0.026 0.000 2.241 57 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 57 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 57 G C 0.444 175.316 174.900 -0.048 0.000 0.998 57 G CA -0.127 44.954 45.100 -0.032 0.000 0.621 57 G HN 0.493 nan 8.290 nan 0.000 0.519 58 M N 0.948 120.508 119.600 -0.068 0.000 2.226 58 M HA 0.315 4.795 4.480 0.000 0.000 0.324 58 M C 0.120 176.382 176.300 -0.064 0.000 1.112 58 M CA -0.257 54.989 55.300 -0.090 0.000 1.176 58 M CB 0.426 32.941 32.600 -0.141 0.000 1.430 58 M HN 0.139 nan 8.290 nan 0.000 0.462 59 D N 3.406 123.767 120.400 -0.065 0.000 2.352 59 D HA 0.145 4.785 4.640 0.000 0.000 0.245 59 D C -1.613 174.652 176.300 -0.060 0.000 1.224 59 D CA -2.037 51.931 54.000 -0.053 0.000 0.879 59 D CB 0.896 41.666 40.800 -0.050 0.000 1.057 59 D HN 0.242 nan 8.370 nan 0.000 0.491 60 P HA -0.116 nan 4.420 nan 0.000 0.225 60 P C 0.908 178.151 177.300 -0.095 0.000 1.148 60 P CA 0.590 63.654 63.100 -0.060 0.000 0.779 60 P CB 0.382 32.058 31.700 -0.039 0.000 0.780 61 R N 0.006 120.450 120.500 -0.093 0.000 2.189 61 R HA 0.050 4.390 4.340 0.000 0.000 0.218 61 R C 1.324 177.539 176.300 -0.141 0.000 1.074 61 R CA 0.439 56.467 56.100 -0.121 0.000 0.991 61 R CB -0.270 29.977 30.300 -0.088 0.000 0.883 61 R HN 0.214 nan 8.270 nan 0.000 0.457 62 R N 1.516 121.953 120.500 -0.105 0.000 4.138 62 R HA 0.150 4.490 4.340 0.000 0.000 0.206 62 R C 0.876 177.124 176.300 -0.087 0.000 1.667 62 R CA -0.125 55.925 56.100 -0.085 0.000 1.481 62 R CB -0.066 30.206 30.300 -0.047 0.000 1.388 62 R HN 0.218 nan 8.270 nan 0.000 0.776 63 I N 0.524 120.987 120.570 -0.179 0.000 2.127 63 I HA -0.330 3.840 4.170 0.000 0.000 0.241 63 I C 2.399 178.515 176.117 -0.001 0.000 1.075 63 I CA 1.435 62.618 61.300 -0.195 0.000 1.334 63 I CB -0.117 37.538 38.000 -0.575 0.000 1.040 63 I HN 0.373 nan 8.210 nan 0.000 0.405 64 E N 1.385 121.584 120.200 -0.001 0.000 2.051 64 E HA -0.290 4.060 4.350 0.000 0.000 0.192 64 E C 1.688 178.401 176.600 0.189 0.000 0.991 64 E CA 1.964 58.426 56.400 0.102 0.000 0.799 64 E CB -0.202 29.528 29.700 0.050 0.000 0.748 64 E HN 0.426 nan 8.360 nan 0.000 0.449 65 D N -0.623 119.850 120.400 0.121 0.000 2.117 65 D HA -0.134 4.506 4.640 0.000 0.000 0.197 65 D C 1.901 178.321 176.300 0.199 0.000 0.987 65 D CA 1.597 55.684 54.000 0.146 0.000 0.829 65 D CB -0.120 40.724 40.800 0.074 0.000 0.961 65 D HN 0.302 nan 8.370 nan 0.000 0.460 66 I N -0.673 119.986 120.570 0.150 0.000 2.286 66 I HA -0.167 4.004 4.170 0.000 0.000 0.248 66 I C 1.963 178.245 176.117 0.274 0.000 1.115 66 I CA 0.704 62.099 61.300 0.159 0.000 1.392 66 I CB -0.333 37.709 38.000 0.070 0.000 1.065 66 I HN 0.282 nan 8.210 nan 0.000 0.418 67 W N 1.733 123.112 121.300 0.131 0.000 2.355 67 W HA -0.239 4.421 4.660 0.001 0.000 0.309 67 W C 2.689 179.336 176.519 0.212 0.000 1.206 67 W CA 1.343 58.784 57.345 0.161 0.000 1.284 67 W CB -0.027 29.510 29.460 0.129 0.000 1.145 67 W HN 0.062 nan 8.180 nan 0.000 0.502 68 Q N -0.808 119.348 119.800 0.594 0.000 2.124 68 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 68 Q C 1.936 178.113 176.000 0.294 0.000 0.977 68 Q CA 1.865 57.963 55.803 0.491 0.000 0.850 68 Q CB -1.372 27.606 28.738 0.400 0.000 0.901 68 Q HN 0.585 nan 8.270 nan 0.000 0.429 69 Y N 1.027 121.411 120.300 0.139 0.000 2.145 69 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 69 Y C 2.185 178.102 175.900 0.029 0.000 1.145 69 Y CA 1.450 59.595 58.100 0.075 0.000 1.148 69 Y CB -0.065 38.433 38.460 0.064 0.000 0.981 69 Y HN -0.140 nan 8.280 nan 0.000 0.507 70 V N -0.517 119.489 119.914 0.153 0.000 2.548 70 V HA -0.235 3.885 4.120 0.000 0.000 0.249 70 V C 1.890 177.910 176.094 -0.123 0.000 1.055 70 V CA 1.877 64.185 62.300 0.014 0.000 1.065 70 V CB -0.993 30.867 31.823 0.061 0.000 0.681 70 V HN 0.553 nan 8.190 nan 0.000 0.462 71 Y N 1.530 121.624 120.300 -0.342 0.000 2.130 71 Y HA -0.141 4.409 4.550 0.000 0.000 0.287 71 Y C 2.733 178.526 175.900 -0.177 0.000 1.124 71 Y CA 1.718 59.573 58.100 -0.407 0.000 1.118 71 Y CB -0.148 37.845 38.460 -0.778 0.000 0.994 71 Y HN 0.047 nan 8.280 nan 0.000 0.497 72 R N -0.538 119.901 120.500 -0.101 0.000 2.073 72 R HA -0.023 4.317 4.340 0.000 0.000 0.229 72 R C 2.547 178.728 176.300 -0.198 0.000 1.120 72 R CA 1.001 57.017 56.100 -0.141 0.000 0.967 72 R CB -0.956 29.378 30.300 0.056 0.000 0.862 72 R HN 0.488 nan 8.270 nan 0.000 0.436 73 G N 1.149 109.813 108.800 -0.227 0.000 2.462 73 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 73 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 73 G C 1.523 176.285 174.900 -0.229 0.000 1.121 73 G CA 0.772 45.683 45.100 -0.315 0.000 0.758 73 G HN 0.398 nan 8.290 nan 0.000 0.559 74 A N -1.186 121.522 122.820 -0.186 0.000 2.070 74 A HA 0.125 4.445 4.320 0.000 0.000 0.220 74 A C 1.532 179.066 177.584 -0.082 0.000 1.159 74 A CA 1.789 53.780 52.037 -0.076 0.000 0.656 74 A CB -0.340 18.661 19.000 0.001 0.000 0.800 74 A HN 0.938 nan 8.150 nan 0.000 0.453 75 Y N -3.305 116.775 120.300 -0.368 0.000 2.760 75 Y HA -0.319 4.231 4.550 0.000 0.000 0.484 75 Y C -0.207 175.354 175.900 -0.564 0.000 1.172 75 Y CA 1.755 59.522 58.100 -0.555 0.000 2.808 75 Y CB -1.609 36.368 38.460 -0.806 0.000 0.948 75 Y HN 0.418 nan 8.280 nan 0.000 0.551 76 W N 5.016 126.220 121.300 -0.160 0.000 2.416 76 W HA 0.564 5.224 4.660 0.000 0.000 0.318 76 W C 0.448 176.833 176.519 -0.224 0.000 1.150 76 W CA -0.443 56.783 57.345 -0.198 0.000 1.392 76 W CB 0.308 29.726 29.460 -0.069 0.000 1.311 76 W HN -0.070 nan 8.180 nan 0.000 0.436 77 R N 3.010 123.415 120.500 -0.158 0.000 2.532 77 R HA 0.705 5.045 4.340 0.000 0.000 0.272 77 R C 0.355 176.599 176.300 -0.094 0.000 1.032 77 R CA -0.917 55.020 56.100 -0.271 0.000 1.089 77 R CB 0.847 30.891 30.300 -0.427 0.000 1.098 77 R HN 0.542 nan 8.270 nan 0.000 0.526 78 R N -0.562 119.912 120.500 -0.044 0.000 3.936 78 R HA -0.160 4.180 4.340 0.000 0.000 0.451 78 R C -0.222 176.100 176.300 0.037 0.000 0.241 78 R CA 0.623 56.787 56.100 0.108 0.000 1.423 78 R CB -1.351 29.044 30.300 0.158 0.000 1.085 78 R HN 1.088 nan 8.270 nan 0.000 0.524 79 G N -1.495 107.334 108.800 0.048 0.000 2.576 79 G HA2 0.030 3.990 3.960 0.000 0.000 0.686 79 G HA3 0.030 3.990 3.960 0.000 0.000 0.686 79 G C -2.511 172.386 174.900 -0.004 0.000 1.242 79 G CA -0.536 44.571 45.100 0.013 0.000 0.819 79 G HN 0.376 nan 8.290 nan 0.000 0.655 80 P HA -0.054 nan 4.420 nan 0.000 0.214 80 P C 2.177 179.450 177.300 -0.045 0.000 1.163 80 P CA 1.799 64.901 63.100 0.003 0.000 0.883 80 P CB 0.162 31.872 31.700 0.018 0.000 0.788 81 V N -0.674 119.189 119.914 -0.085 0.000 2.270 81 V HA -0.220 3.900 4.120 0.000 0.000 0.245 81 V C 2.332 178.183 176.094 -0.405 0.000 1.043 81 V CA 2.550 64.749 62.300 -0.169 0.000 1.014 81 V CB -1.914 29.839 31.823 -0.117 0.000 0.645 81 V HN 0.170 nan 8.190 nan 0.000 0.447 82 T N 0.372 114.650 114.554 -0.459 0.000 2.635 82 T HA -0.229 4.121 4.350 0.000 0.000 0.267 82 T C 1.894 176.386 174.700 -0.346 0.000 1.040 82 T CA 1.830 63.561 62.100 -0.615 0.000 1.156 82 T CB -0.328 68.391 68.868 -0.249 0.000 0.863 82 T HN 0.199 nan 8.240 nan 0.000 0.430 83 M N 0.437 119.945 119.600 -0.153 0.000 2.394 83 M HA 0.146 4.626 4.480 0.000 0.000 0.264 83 M C 2.231 178.515 176.300 -0.027 0.000 1.073 83 M CA 1.023 56.292 55.300 -0.052 0.000 1.111 83 M CB -1.024 31.596 32.600 0.032 0.000 1.401 83 M HN 0.035 nan 8.290 nan 0.000 0.448 84 R N 0.693 121.160 120.500 -0.054 0.000 2.092 84 R HA 0.061 4.401 4.340 0.000 0.000 0.231 84 R C 2.275 178.573 176.300 -0.003 0.000 1.119 84 R CA 1.656 57.754 56.100 -0.004 0.000 0.970 84 R CB -0.702 29.596 30.300 -0.004 0.000 0.864 84 R HN 0.374 nan 8.270 nan 0.000 0.440 85 A N 0.273 123.045 122.820 -0.079 0.000 1.898 85 A HA -0.109 4.211 4.320 0.000 0.000 0.216 85 A C 2.167 179.773 177.584 0.038 0.000 1.181 85 A CA 1.404 53.437 52.037 -0.006 0.000 0.620 85 A CB -0.555 18.423 19.000 -0.036 0.000 0.819 85 A HN 0.280 nan 8.150 nan 0.000 0.442 86 I N -0.278 120.281 120.570 -0.019 0.000 2.286 86 I HA -0.262 3.908 4.170 0.000 0.000 0.248 86 I C 2.951 179.121 176.117 0.088 0.000 1.115 86 I CA 0.974 62.259 61.300 -0.025 0.000 1.392 86 I CB -0.350 37.534 38.000 -0.193 0.000 1.065 86 I HN 0.367 nan 8.210 nan 0.000 0.418 87 A N 0.855 123.743 122.820 0.115 0.000 1.902 87 A HA -0.160 4.160 4.320 0.000 0.000 0.217 87 A C 2.562 180.249 177.584 0.172 0.000 1.181 87 A CA 1.829 53.972 52.037 0.177 0.000 0.623 87 A CB -0.766 18.317 19.000 0.139 0.000 0.818 87 A HN 0.427 nan 8.150 nan 0.000 0.443 88 A N -0.541 122.361 122.820 0.135 0.000 1.902 88 A HA -0.012 4.308 4.320 0.000 0.000 0.217 88 A C 2.241 179.924 177.584 0.165 0.000 1.181 88 A CA 1.843 53.965 52.037 0.142 0.000 0.623 88 A CB -0.954 18.120 19.000 0.123 0.000 0.818 88 A HN 0.392 nan 8.150 nan 0.000 0.443 89 V N 0.332 120.339 119.914 0.155 0.000 2.295 89 V HA -0.269 3.851 4.120 0.000 0.000 0.246 89 V C 2.329 178.537 176.094 0.190 0.000 1.049 89 V CA 2.518 64.910 62.300 0.154 0.000 1.024 89 V CB -0.868 31.035 31.823 0.133 0.000 0.648 89 V HN 0.700 nan 8.190 nan 0.000 0.447 90 D N -0.560 119.992 120.400 0.254 0.000 2.104 90 D HA -0.205 4.435 4.640 0.000 0.000 0.194 90 D C 2.223 178.757 176.300 0.391 0.000 0.994 90 D CA 1.651 55.863 54.000 0.353 0.000 0.830 90 D CB -0.129 40.973 40.800 0.503 0.000 0.959 90 D HN 0.318 nan 8.370 nan 0.000 0.452 91 M N -0.126 119.678 119.600 0.338 0.000 2.117 91 M HA -0.153 4.327 4.480 0.000 0.000 0.262 91 M C 2.325 178.844 176.300 0.365 0.000 1.065 91 M CA 1.546 57.060 55.300 0.357 0.000 1.114 91 M CB -0.245 32.507 32.600 0.253 0.000 1.361 91 M HN 0.127 nan 8.290 nan 0.000 0.408 92 A N 0.338 123.323 122.820 0.275 0.000 1.933 92 A HA -0.121 4.199 4.320 0.000 0.000 0.218 92 A C 2.057 179.729 177.584 0.146 0.000 1.175 92 A CA 1.329 53.499 52.037 0.223 0.000 0.628 92 A CB -0.863 18.249 19.000 0.186 0.000 0.814 92 A HN 0.466 nan 8.150 nan 0.000 0.444 93 L N -2.925 118.364 121.223 0.111 0.000 2.093 93 L HA -0.170 4.171 4.340 0.000 0.000 0.208 93 L C 2.538 179.367 176.870 -0.070 0.000 1.085 93 L CA 1.048 55.877 54.840 -0.020 0.000 0.755 93 L CB -0.465 41.536 42.059 -0.096 0.000 0.904 93 L HN 0.601 nan 8.230 nan 0.000 0.435 94 W N 0.529 121.864 121.300 0.059 0.000 2.436 94 W HA -0.180 4.479 4.660 -0.000 0.000 0.284 94 W C 2.350 178.851 176.519 -0.030 0.000 1.225 94 W CA 0.870 58.227 57.345 0.021 0.000 1.271 94 W CB -0.085 29.405 29.460 0.050 0.000 1.114 94 W HN 0.200 nan 8.180 nan 0.000 0.559 95 D N 0.453 120.960 120.400 0.179 0.000 2.097 95 D HA -0.187 4.453 4.640 0.000 0.000 0.195 95 D C 1.895 178.142 176.300 -0.087 0.000 0.989 95 D CA 1.569 55.516 54.000 -0.090 0.000 0.827 95 D CB -0.333 40.311 40.800 -0.260 0.000 0.966 95 D HN 0.091 nan 8.370 nan 0.000 0.456 96 I N 0.049 120.593 120.570 -0.043 0.000 2.179 96 I HA -0.228 3.942 4.170 0.000 0.000 0.242 96 I C 2.513 178.592 176.117 -0.064 0.000 1.088 96 I CA 1.014 62.275 61.300 -0.064 0.000 1.357 96 I CB -0.226 37.748 38.000 -0.042 0.000 1.051 96 I HN 0.025 nan 8.210 nan 0.000 0.409 97 K N 1.126 121.493 120.400 -0.056 0.000 2.057 97 K HA -0.180 4.140 4.320 0.000 0.000 0.207 97 K C 2.183 178.779 176.600 -0.008 0.000 1.049 97 K CA 1.467 57.721 56.287 -0.055 0.000 0.931 97 K CB -0.098 32.331 32.500 -0.120 0.000 0.714 97 K HN 0.297 nan 8.250 nan 0.000 0.440 98 A N 1.366 124.200 122.820 0.024 0.000 1.898 98 A HA -0.166 4.154 4.320 0.000 0.000 0.216 98 A C 1.873 179.423 177.584 -0.058 0.000 1.181 98 A CA 1.583 53.610 52.037 -0.017 0.000 0.620 98 A CB -0.326 18.645 19.000 -0.049 0.000 0.819 98 A HN 0.286 nan 8.150 nan 0.000 0.442 99 K N -0.864 119.489 120.400 -0.079 0.000 2.057 99 K HA -0.071 4.249 4.320 0.000 0.000 0.207 99 K C 2.056 178.613 176.600 -0.073 0.000 1.049 99 K CA 1.716 57.948 56.287 -0.093 0.000 0.931 99 K CB -0.292 32.126 32.500 -0.137 0.000 0.714 99 K HN 0.492 nan 8.250 nan 0.000 0.440 100 M N 0.098 119.658 119.600 -0.065 0.000 2.229 100 M HA -0.105 4.375 4.480 0.000 0.000 0.264 100 M C 2.169 178.443 176.300 -0.043 0.000 1.063 100 M CA 1.265 56.532 55.300 -0.054 0.000 1.114 100 M CB -0.118 32.450 32.600 -0.053 0.000 1.387 100 M HN 0.170 nan 8.290 nan 0.000 0.420 101 A N -0.243 122.553 122.820 -0.041 0.000 2.169 101 A HA 0.309 4.630 4.320 0.000 0.000 0.212 101 A C 1.658 179.219 177.584 -0.039 0.000 1.153 101 A CA 0.843 52.859 52.037 -0.035 0.000 0.756 101 A CB -0.757 18.226 19.000 -0.029 0.000 0.813 101 A HN 0.619 nan 8.150 nan 0.000 0.471 102 G N -1.161 107.613 108.800 -0.044 0.000 2.221 102 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 102 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 102 G C -0.026 174.848 174.900 -0.044 0.000 1.041 102 G CA 0.805 45.882 45.100 -0.039 0.000 0.807 102 G HN 0.520 nan 8.290 nan 0.000 0.502 103 M N 0.011 119.573 119.600 -0.063 0.000 2.572 103 M HA 0.508 4.988 4.480 0.000 0.000 0.299 103 M C -2.591 173.635 176.300 -0.123 0.000 1.205 103 M CA -2.371 52.872 55.300 -0.096 0.000 0.876 103 M CB 2.724 35.248 32.600 -0.127 0.000 1.728 103 M HN -0.091 nan 8.290 nan 0.000 0.458 104 P HA 0.050 nan 4.420 nan 0.000 0.275 104 P C 0.441 177.547 177.300 -0.323 0.000 1.228 104 P CA -0.393 62.636 63.100 -0.118 0.000 0.786 104 P CB 1.001 32.754 31.700 0.089 0.000 0.927 105 L N 4.389 125.301 121.223 -0.519 0.000 2.051 105 L HA -0.254 4.086 4.340 0.000 0.000 0.214 105 L C 2.548 179.286 176.870 -0.220 0.000 1.076 105 L CA 2.129 56.710 54.840 -0.431 0.000 0.758 105 L CB -2.063 39.656 42.059 -0.568 0.000 0.890 105 L HN 0.475 nan 8.230 nan 0.000 0.433 106 Y N -1.502 118.849 120.300 0.085 0.000 2.315 106 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 106 Y C 2.192 178.107 175.900 0.025 0.000 1.154 106 Y CA 1.397 59.583 58.100 0.144 0.000 1.229 106 Y CB -1.156 37.474 38.460 0.283 0.000 0.980 106 Y HN 0.287 nan 8.280 nan 0.000 0.540 107 Q N 0.465 119.928 119.800 -0.561 0.000 2.119 107 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 107 Q C 2.155 178.042 176.000 -0.189 0.000 0.972 107 Q CA 1.309 56.897 55.803 -0.358 0.000 0.847 107 Q CB -0.316 28.171 28.738 -0.419 0.000 0.903 107 Q HN 0.543 nan 8.270 nan 0.000 0.433 108 L N 0.063 121.168 121.223 -0.195 0.000 2.217 108 L HA -0.099 4.241 4.340 0.000 0.000 0.211 108 L C 2.167 178.876 176.870 -0.268 0.000 1.107 108 L CA 1.017 55.773 54.840 -0.141 0.000 0.783 108 L CB -0.510 41.536 42.059 -0.022 0.000 0.919 108 L HN 0.121 nan 8.230 nan 0.000 0.442 109 L N -1.242 119.719 121.223 -0.436 0.000 2.395 109 L HA 0.122 4.462 4.340 0.000 0.000 0.218 109 L C 1.485 177.737 176.870 -1.031 0.000 1.130 109 L CA 0.919 55.240 54.840 -0.865 0.000 0.826 109 L CB -0.372 41.075 42.059 -1.020 0.000 0.941 109 L HN 0.497 nan 8.230 nan 0.000 0.451 110 G N -1.433 107.091 108.800 -0.461 0.000 2.870 110 G HA2 0.189 4.149 3.960 0.000 0.000 0.216 110 G HA3 0.189 4.149 3.960 0.000 0.000 0.216 110 G C 0.469 175.475 174.900 0.176 0.000 0.973 110 G CA -0.319 44.707 45.100 -0.123 0.000 0.807 110 G HN 0.631 nan 8.290 nan 0.000 0.573 111 G N -0.471 108.446 108.800 0.195 0.000 2.757 111 G HA2 0.150 4.110 3.960 0.000 0.000 0.638 111 G HA3 0.150 4.110 3.960 0.000 0.000 0.638 111 G C -0.183 174.988 174.900 0.451 0.000 1.344 111 G CA 0.226 45.526 45.100 0.333 0.000 0.855 111 G HN 1.079 nan 8.290 nan 0.000 0.537 112 R N 0.014 120.729 120.500 0.359 0.000 2.401 112 R HA 0.501 4.841 4.340 0.000 0.000 0.299 112 R C 0.994 177.306 176.300 0.019 0.000 1.064 112 R CA 0.487 56.633 56.100 0.077 0.000 1.000 112 R CB 0.213 30.492 30.300 -0.035 0.000 0.973 112 R HN 0.447 nan 8.270 nan 0.000 0.438 113 S N 4.110 119.762 115.700 -0.080 0.000 2.512 113 S HA 0.116 4.586 4.470 0.000 0.000 0.216 113 S C -0.228 174.289 174.600 -0.138 0.000 1.006 113 S CA -0.197 57.931 58.200 -0.118 0.000 0.915 113 S CB 0.227 63.296 63.200 -0.219 0.000 0.824 113 S HN 0.753 nan 8.310 nan 0.000 0.497 114 R N -0.146 120.245 120.500 -0.182 0.000 2.747 114 R HA 0.509 4.849 4.340 0.000 0.000 0.272 114 R C -0.477 175.706 176.300 -0.196 0.000 1.032 114 R CA -0.649 55.341 56.100 -0.184 0.000 0.896 114 R CB 0.478 30.630 30.300 -0.247 0.000 1.253 114 R HN -0.075 nan 8.270 nan 0.000 0.461 115 D N 0.202 120.515 120.400 -0.146 0.000 2.306 115 D HA 0.150 4.790 4.640 0.000 0.000 0.239 115 D C 0.581 176.775 176.300 -0.176 0.000 1.105 115 D CA 1.434 55.389 54.000 -0.075 0.000 0.950 115 D CB -0.396 40.427 40.800 0.039 0.000 1.036 115 D HN 0.618 nan 8.370 nan 0.000 0.428 116 G N -0.317 108.318 108.800 -0.276 0.000 2.477 116 G HA2 0.511 4.471 3.960 0.000 0.000 0.304 116 G HA3 0.511 4.471 3.960 0.000 0.000 0.304 116 G C -0.467 174.005 174.900 -0.712 0.000 1.175 116 G CA -0.469 44.096 45.100 -0.891 0.000 0.907 116 G HN 0.281 nan 8.290 nan 0.000 0.509 117 I N 1.525 121.604 120.570 -0.818 0.000 2.354 117 I HA 0.214 4.384 4.170 0.000 0.000 0.286 117 I C 0.459 176.394 176.117 -0.303 0.000 1.007 117 I CA -0.659 60.274 61.300 -0.612 0.000 1.167 117 I CB 1.145 38.782 38.000 -0.604 0.000 1.320 117 I HN 0.503 nan 8.210 nan 0.000 0.458 118 M N 7.900 127.479 119.600 -0.036 0.000 2.252 118 M HA 0.271 4.751 4.480 0.000 0.000 0.348 118 M C -0.322 176.025 176.300 0.077 0.000 1.334 118 M CA 0.241 55.565 55.300 0.040 0.000 1.071 118 M CB 0.548 33.212 32.600 0.107 0.000 1.763 118 M HN 0.497 nan 8.290 nan 0.000 0.452 119 V N 3.573 123.498 119.914 0.018 0.000 3.158 119 V HA 0.788 4.908 4.120 0.000 0.000 0.315 119 V C -1.490 174.639 176.094 0.058 0.000 1.148 119 V CA -0.860 61.450 62.300 0.016 0.000 1.042 119 V CB 1.800 33.651 31.823 0.046 0.000 1.101 119 V HN 0.882 nan 8.190 nan 0.000 0.448 120 Y N -0.267 119.994 120.300 -0.066 0.000 2.477 120 Y HA 0.981 5.531 4.550 -0.000 0.000 0.347 120 Y C 0.063 175.876 175.900 -0.146 0.000 0.981 120 Y CA -0.552 57.453 58.100 -0.159 0.000 1.033 120 Y CB 1.458 39.635 38.460 -0.471 0.000 1.245 120 Y HN 1.040 nan 8.280 nan 0.000 0.455 121 G N 0.747 109.478 108.800 -0.116 0.000 2.552 121 G HA2 0.483 4.443 3.960 0.000 0.000 0.318 121 G HA3 0.483 4.443 3.960 0.000 0.000 0.318 121 G C -1.830 172.488 174.900 -0.971 0.000 1.240 121 G CA -1.078 43.652 45.100 -0.616 0.000 1.002 121 G HN 0.779 nan 8.290 nan 0.000 0.493 122 H N -0.539 118.028 119.070 -0.838 0.000 2.725 122 H HA 0.589 5.145 4.556 0.000 0.000 0.283 122 H C 0.233 175.328 175.328 -0.388 0.000 1.110 122 H CA -0.226 55.560 56.048 -0.437 0.000 1.289 122 H CB 1.159 30.836 29.762 -0.143 0.000 1.400 122 H HN 0.627 nan 8.280 nan 0.000 0.493 123 A N 4.223 126.859 122.820 -0.307 0.000 2.289 123 A HA 0.447 4.767 4.320 0.000 0.000 0.298 123 A C -0.056 177.557 177.584 0.048 0.000 1.208 123 A CA -0.706 51.323 52.037 -0.012 0.000 0.845 123 A CB 0.160 19.131 19.000 -0.048 0.000 1.125 123 A HN 0.862 nan 8.150 nan 0.000 0.517 124 N N 1.746 120.506 118.700 0.100 0.000 2.329 124 N HA 0.718 5.458 4.740 0.000 0.000 0.282 124 N C -0.570 174.985 175.510 0.076 0.000 1.198 124 N CA -0.143 52.959 53.050 0.087 0.000 0.790 124 N CB 2.131 40.677 38.487 0.098 0.000 1.579 124 N HN 0.740 nan 8.380 nan 0.000 0.475 125 G N -0.903 107.939 108.800 0.071 0.000 2.692 125 G HA2 0.375 4.335 3.960 0.000 0.000 0.291 125 G HA3 0.375 4.335 3.960 0.000 0.000 0.291 125 G C 0.378 175.320 174.900 0.070 0.000 1.423 125 G CA -0.274 44.862 45.100 0.060 0.000 0.843 125 G HN 0.595 nan 8.290 nan 0.000 0.486 126 S N -0.999 114.735 115.700 0.057 0.000 2.453 126 S HA 0.090 4.561 4.470 0.000 0.000 0.231 126 S C 0.587 175.228 174.600 0.067 0.000 1.005 126 S CA 1.575 59.808 58.200 0.054 0.000 0.949 126 S CB -0.348 62.872 63.200 0.034 0.000 0.774 126 S HN 0.881 nan 8.310 nan 0.000 0.510 127 D N -1.131 119.324 120.400 0.090 0.000 2.677 127 D HA 0.408 5.048 4.640 0.000 0.000 0.298 127 D C 0.714 177.099 176.300 0.142 0.000 1.250 127 D CA -0.890 53.207 54.000 0.161 0.000 0.888 127 D CB -0.112 40.767 40.800 0.131 0.000 1.397 127 D HN -0.003 nan 8.370 nan 0.000 0.461 128 I N 0.270 120.937 120.570 0.162 0.000 2.163 128 I HA -0.265 3.905 4.170 0.000 0.000 0.243 128 I C 2.470 178.562 176.117 -0.040 0.000 1.085 128 I CA 1.993 63.273 61.300 -0.035 0.000 1.347 128 I CB -0.489 37.394 38.000 -0.195 0.000 1.044 128 I HN 0.602 nan 8.210 nan 0.000 0.408 129 A N 0.381 123.195 122.820 -0.009 0.000 1.873 129 A HA -0.318 4.002 4.320 0.000 0.000 0.218 129 A C 2.310 179.892 177.584 -0.004 0.000 1.193 129 A CA 2.315 54.342 52.037 -0.017 0.000 0.629 129 A CB -0.783 18.214 19.000 -0.004 0.000 0.826 129 A HN 0.543 nan 8.150 nan 0.000 0.447 130 E N -1.077 119.132 120.200 0.014 0.000 2.106 130 E HA -0.135 4.215 4.350 0.000 0.000 0.192 130 E C 1.893 178.507 176.600 0.024 0.000 0.984 130 E CA 1.521 57.932 56.400 0.019 0.000 0.806 130 E CB -0.136 29.579 29.700 0.026 0.000 0.750 130 E HN 0.568 nan 8.360 nan 0.000 0.458 131 T N 0.148 114.712 114.554 0.016 0.000 2.821 131 T HA -0.093 4.257 4.350 0.000 0.000 0.267 131 T C 1.873 176.574 174.700 0.002 0.000 1.046 131 T CA 1.079 63.182 62.100 0.006 0.000 1.139 131 T CB -0.083 68.769 68.868 -0.025 0.000 0.871 131 T HN 0.026 nan 8.240 nan 0.000 0.454 132 V N 1.763 121.672 119.914 -0.008 0.000 2.407 132 V HA -0.136 3.984 4.120 0.000 0.000 0.248 132 V C 2.671 178.852 176.094 0.145 0.000 1.055 132 V CA 1.489 63.820 62.300 0.051 0.000 1.049 132 V CB -0.469 31.335 31.823 -0.032 0.000 0.662 132 V HN 0.436 nan 8.190 nan 0.000 0.455 133 E N 0.369 120.618 120.200 0.081 0.000 2.072 133 E HA -0.160 4.190 4.350 0.000 0.000 0.191 133 E C 2.401 179.056 176.600 0.091 0.000 0.985 133 E CA 1.459 57.913 56.400 0.089 0.000 0.801 133 E CB -0.502 29.221 29.700 0.039 0.000 0.750 133 E HN 0.570 nan 8.360 nan 0.000 0.452 134 A N 1.169 124.037 122.820 0.080 0.000 1.902 134 A HA -0.143 4.177 4.320 0.000 0.000 0.217 134 A C 2.617 180.303 177.584 0.169 0.000 1.181 134 A CA 1.466 53.577 52.037 0.124 0.000 0.623 134 A CB -0.692 18.381 19.000 0.122 0.000 0.818 134 A HN 0.133 nan 8.150 nan 0.000 0.443 135 V N -0.093 119.862 119.914 0.069 0.000 2.407 135 V HA -0.174 3.946 4.120 0.000 0.000 0.248 135 V C 2.793 178.757 176.094 -0.217 0.000 1.055 135 V CA 1.857 64.122 62.300 -0.059 0.000 1.049 135 V CB -1.395 30.348 31.823 -0.135 0.000 0.662 135 V HN 0.623 nan 8.190 nan 0.000 0.455 136 G N -0.877 107.819 108.800 -0.173 0.000 2.442 136 G HA2 -0.350 3.610 3.960 0.000 0.000 0.219 136 G HA3 -0.350 3.610 3.960 0.000 0.000 0.219 136 G C 1.440 176.292 174.900 -0.080 0.000 1.141 136 G CA 1.258 46.227 45.100 -0.219 0.000 0.763 136 G HN 0.641 nan 8.290 nan 0.000 0.554 137 H N -0.431 118.577 119.070 -0.104 0.000 2.353 137 H HA -0.071 4.485 4.556 0.000 0.000 0.300 137 H C 2.146 177.343 175.328 -0.219 0.000 1.090 137 H CA 1.447 57.403 56.048 -0.154 0.000 1.327 137 H CB -0.354 29.287 29.762 -0.201 0.000 1.383 137 H HN 0.418 nan 8.280 nan 0.000 0.508 138 Y N -0.189 119.928 120.300 -0.304 0.000 2.242 138 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 138 Y C 2.658 178.446 175.900 -0.186 0.000 1.137 138 Y CA 1.266 59.117 58.100 -0.415 0.000 1.181 138 Y CB -0.199 37.947 38.460 -0.523 0.000 0.989 138 Y HN 0.216 nan 8.280 nan 0.000 0.527 139 I N -0.225 120.269 120.570 -0.126 0.000 2.226 139 I HA -0.309 3.861 4.170 0.000 0.000 0.245 139 I C 1.716 177.811 176.117 -0.037 0.000 1.100 139 I CA 1.394 62.585 61.300 -0.181 0.000 1.374 139 I CB -0.326 37.358 38.000 -0.528 0.000 1.057 139 I HN 0.196 nan 8.210 nan 0.000 0.413 140 D N 0.649 121.010 120.400 -0.064 0.000 2.144 140 D HA -0.164 4.476 4.640 0.000 0.000 0.199 140 D C 2.144 178.451 176.300 0.011 0.000 0.984 140 D CA 1.356 55.349 54.000 -0.012 0.000 0.834 140 D CB -0.151 40.650 40.800 0.002 0.000 0.955 140 D HN 0.346 nan 8.370 nan 0.000 0.465 141 M N -0.808 118.786 119.600 -0.010 0.000 2.659 141 M HA 0.084 4.564 4.480 0.000 0.000 0.243 141 M C 1.068 177.484 176.300 0.193 0.000 1.111 141 M CA 0.745 56.100 55.300 0.092 0.000 1.070 141 M CB 0.437 33.097 32.600 0.099 0.000 1.525 141 M HN 0.132 nan 8.290 nan 0.000 0.517 142 G N -0.302 108.608 108.800 0.183 0.000 2.144 142 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 142 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 142 G C -0.325 174.674 174.900 0.166 0.000 0.988 142 G CA -0.613 44.567 45.100 0.134 0.000 0.659 142 G HN 0.384 nan 8.290 nan 0.000 0.522 143 Y N 0.804 121.193 120.300 0.149 0.000 2.425 143 Y HA 0.393 4.944 4.550 0.000 0.000 0.331 143 Y C 1.849 177.844 175.900 0.158 0.000 1.157 143 Y CA 0.606 58.817 58.100 0.185 0.000 1.372 143 Y CB 0.852 39.438 38.460 0.210 0.000 1.253 143 Y HN 0.119 nan 8.280 nan 0.000 0.536 144 K N 2.002 122.538 120.400 0.226 0.000 2.323 144 K HA 0.397 4.717 4.320 0.000 0.000 0.197 144 K C 0.046 176.756 176.600 0.183 0.000 1.043 144 K CA 0.596 56.987 56.287 0.173 0.000 0.997 144 K CB 0.460 33.027 32.500 0.111 0.000 0.807 144 K HN 0.547 nan 8.250 nan 0.000 0.497 145 A N 1.211 124.124 122.820 0.155 0.000 2.422 145 A HA 0.676 4.996 4.320 0.000 0.000 0.302 145 A C -1.398 176.169 177.584 -0.028 0.000 1.041 145 A CA -0.741 51.295 52.037 -0.003 0.000 0.708 145 A CB 1.003 19.840 19.000 -0.272 0.000 1.257 145 A HN 0.069 nan 8.150 nan 0.000 0.414 146 I N 0.819 121.294 120.570 -0.159 0.000 2.569 146 I HA 0.493 4.663 4.170 0.000 0.000 0.290 146 I C 0.035 175.977 176.117 -0.292 0.000 1.088 146 I CA -0.312 60.827 61.300 -0.268 0.000 1.047 146 I CB 2.161 39.998 38.000 -0.272 0.000 1.237 146 I HN 0.736 nan 8.210 nan 0.000 0.421 147 R N 4.132 124.428 120.500 -0.341 0.000 2.297 147 R HA 0.854 5.194 4.340 0.000 0.000 0.308 147 R C -0.946 175.292 176.300 -0.105 0.000 1.029 147 R CA -0.464 55.487 56.100 -0.248 0.000 0.929 147 R CB 1.131 31.272 30.300 -0.265 0.000 1.046 147 R HN 0.845 nan 8.270 nan 0.000 0.461 148 A N 4.855 127.717 122.820 0.069 0.000 2.287 148 A HA 0.391 4.711 4.320 0.000 0.000 0.317 148 A C -1.110 176.604 177.584 0.217 0.000 1.220 148 A CA -0.739 51.329 52.037 0.052 0.000 0.835 148 A CB 1.489 20.408 19.000 -0.135 0.000 1.180 148 A HN 0.641 nan 8.150 nan 0.000 0.500 149 Q N 0.991 120.880 119.800 0.149 0.000 2.337 149 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 149 Q C -0.811 175.288 176.000 0.165 0.000 1.043 149 Q CA -0.285 55.648 55.803 0.217 0.000 0.794 149 Q CB 2.143 30.971 28.738 0.150 0.000 1.281 149 Q HN 0.709 nan 8.270 nan 0.000 0.446 150 T N 0.141 114.824 114.554 0.215 0.000 2.887 150 T HA 0.719 5.069 4.350 0.000 0.000 0.288 150 T C -0.047 174.785 174.700 0.220 0.000 1.021 150 T CA -0.331 61.882 62.100 0.190 0.000 1.000 150 T CB 1.317 70.302 68.868 0.195 0.000 1.034 150 T HN 0.654 nan 8.240 nan 0.000 0.467 151 G N 1.459 110.355 108.800 0.160 0.000 2.569 151 G HA2 0.512 4.472 3.960 0.000 0.000 0.249 151 G HA3 0.512 4.472 3.960 0.000 0.000 0.249 151 G C -0.838 174.091 174.900 0.048 0.000 1.216 151 G CA -0.327 44.837 45.100 0.108 0.000 0.845 151 G HN 0.755 nan 8.290 nan 0.000 0.568 152 V N 2.673 122.553 119.914 -0.057 0.000 2.487 152 V HA 0.283 4.403 4.120 0.000 0.000 0.298 152 V C -2.092 173.792 176.094 -0.350 0.000 1.028 152 V CA -1.457 60.655 62.300 -0.314 0.000 0.860 152 V CB 2.141 33.864 31.823 -0.167 0.000 0.991 152 V HN 0.574 nan 8.190 nan 0.000 0.427 153 P HA 0.220 nan 4.420 nan 0.000 0.261 153 P C 0.939 178.100 177.300 -0.231 0.000 1.183 153 P CA 1.443 64.354 63.100 -0.315 0.000 0.761 153 P CB 0.467 31.964 31.700 -0.338 0.000 0.785 154 G N 2.268 110.975 108.800 -0.154 0.000 2.176 154 G HA2 -0.194 3.766 3.960 0.000 0.000 0.232 154 G HA3 -0.194 3.766 3.960 0.000 0.000 0.232 154 G C 0.121 174.947 174.900 -0.124 0.000 0.986 154 G CA -0.316 44.706 45.100 -0.130 0.000 0.643 154 G HN 0.468 nan 8.290 nan 0.000 0.522 175 L N 2.062 123.334 121.223 0.082 0.000 2.424 175 L HA 0.584 4.925 4.340 0.000 0.000 0.258 175 L C -2.735 174.030 176.870 -0.175 0.000 0.995 175 L CA -2.334 52.403 54.840 -0.172 0.000 0.821 175 L CB 1.992 43.947 42.059 -0.173 0.000 1.383 175 L HN 0.030 nan 8.230 nan 0.000 0.410 176 P HA 0.051 nan 4.420 nan 0.000 0.261 176 P C -0.801 176.406 177.300 -0.154 0.000 1.183 176 P CA 0.236 63.209 63.100 -0.212 0.000 0.761 176 P CB 0.488 32.031 31.700 -0.261 0.000 0.785 177 S N 1.608 117.226 115.700 -0.136 0.000 2.580 177 S HA 0.254 4.724 4.470 0.000 0.000 0.274 177 S C 0.131 174.671 174.600 -0.100 0.000 1.329 177 S CA -0.588 57.552 58.200 -0.100 0.000 1.036 177 S CB 0.550 63.698 63.200 -0.087 0.000 0.919 177 S HN 0.150 nan 8.310 nan 0.000 0.515 178 V N 3.289 123.174 119.914 -0.049 0.000 2.370 178 V HA 0.463 4.583 4.120 0.000 0.000 0.283 178 V C 0.626 176.739 176.094 0.032 0.000 1.023 178 V CA -0.710 61.583 62.300 -0.012 0.000 0.857 178 V CB 1.025 32.847 31.823 -0.001 0.000 0.985 178 V HN 1.048 nan 8.190 nan 0.000 0.443 179 T N 2.045 116.648 114.554 0.082 0.000 2.952 179 T HA 0.824 5.174 4.350 0.000 0.000 0.286 179 T C 0.233 175.037 174.700 0.174 0.000 1.024 179 T CA -0.316 61.870 62.100 0.144 0.000 1.029 179 T CB 1.978 70.991 68.868 0.240 0.000 1.094 179 T HN 0.824 nan 8.240 nan 0.000 0.515 180 G N -0.397 108.509 108.800 0.177 0.000 2.509 180 G HA2 0.612 4.572 3.960 0.000 0.000 0.328 180 G HA3 0.612 4.572 3.960 0.000 0.000 0.328 180 G C -1.810 173.269 174.900 0.299 0.000 1.194 180 G CA -1.019 44.185 45.100 0.174 0.000 0.967 180 G HN 0.835 nan 8.290 nan 0.000 0.488 181 W N 0.365 121.657 121.300 -0.015 0.000 3.419 181 W HA 0.479 5.139 4.660 0.000 0.000 0.298 181 W C -2.535 173.910 176.519 -0.124 0.000 1.260 181 W CA -0.582 56.734 57.345 -0.047 0.000 1.199 181 W CB 2.262 31.712 29.460 -0.017 0.000 1.349 181 W HN 0.625 nan 8.180 nan 0.000 0.557 182 D N 2.025 121.686 120.400 -1.233 0.000 2.764 182 D HA 0.266 4.906 4.640 0.000 0.000 0.227 182 D C 0.502 176.084 176.300 -1.198 0.000 1.347 182 D CA -0.120 53.328 54.000 -0.921 0.000 0.953 182 D CB 2.125 42.626 40.800 -0.498 0.000 1.476 182 D HN 0.138 nan 8.370 nan 0.000 0.585 183 T N 1.827 115.942 114.554 -0.731 0.000 2.708 183 T HA -0.170 4.180 4.350 0.000 0.000 0.266 183 T C 1.779 176.412 174.700 -0.112 0.000 1.037 183 T CA 1.110 63.070 62.100 -0.234 0.000 1.146 183 T CB -0.085 68.877 68.868 0.157 0.000 0.865 183 T HN 0.269 nan 8.240 nan 0.000 0.435 184 R N 1.730 122.153 120.500 -0.127 0.000 2.091 184 R HA -0.006 4.334 4.340 0.000 0.000 0.238 184 R C 2.112 178.362 176.300 -0.084 0.000 1.136 184 R CA 1.652 57.714 56.100 -0.064 0.000 0.959 184 R CB -0.465 29.793 30.300 -0.069 0.000 0.856 184 R HN 0.349 nan 8.270 nan 0.000 0.437 185 K N -0.397 119.892 120.400 -0.185 0.000 2.063 185 K HA -0.071 4.249 4.320 0.000 0.000 0.208 185 K C 2.041 178.579 176.600 -0.104 0.000 1.048 185 K CA 1.548 57.734 56.287 -0.168 0.000 0.928 185 K CB -0.222 32.124 32.500 -0.256 0.000 0.713 185 K HN 0.288 nan 8.250 nan 0.000 0.442 186 A N 1.305 124.020 122.820 -0.174 0.000 1.897 186 A HA -0.078 4.243 4.320 0.000 0.000 0.215 186 A C 2.091 179.801 177.584 0.211 0.000 1.181 186 A CA 1.015 53.079 52.037 0.045 0.000 0.620 186 A CB -0.550 18.470 19.000 0.033 0.000 0.821 186 A HN 0.146 nan 8.150 nan 0.000 0.443 187 L N -0.024 121.312 121.223 0.189 0.000 2.191 187 L HA -0.177 4.163 4.340 0.000 0.000 0.212 187 L C 1.642 178.577 176.870 0.108 0.000 1.103 187 L CA 0.976 55.910 54.840 0.158 0.000 0.769 187 L CB -0.505 41.632 42.059 0.130 0.000 0.908 187 L HN 0.370 nan 8.230 nan 0.000 0.438 188 N N -1.705 117.055 118.700 0.100 0.000 2.463 188 N HA -0.110 4.630 4.740 0.000 0.000 0.181 188 N C 1.278 176.882 175.510 0.157 0.000 1.078 188 N CA 0.710 53.818 53.050 0.096 0.000 0.902 188 N CB 0.236 38.764 38.487 0.068 0.000 0.970 188 N HN 0.350 nan 8.380 nan 0.000 0.451 189 Y N 0.049 120.361 120.300 0.020 0.000 2.609 189 Y HA 0.178 4.728 4.550 0.000 0.000 0.281 189 Y C 2.010 177.926 175.900 0.027 0.000 1.132 189 Y CA 0.200 58.309 58.100 0.015 0.000 1.264 189 Y CB -0.101 38.363 38.460 0.007 0.000 1.325 189 Y HN -0.266 nan 8.280 nan 0.000 0.514 190 V N 2.093 122.103 119.914 0.160 0.000 2.324 190 V HA -0.260 3.860 4.120 0.000 0.000 0.250 190 V C -0.695 175.413 176.094 0.022 0.000 1.060 190 V CA 2.541 64.888 62.300 0.079 0.000 1.042 190 V CB -1.769 30.145 31.823 0.151 0.000 0.650 190 V HN 0.268 nan 8.190 nan 0.000 0.450 191 P HA -0.153 nan 4.420 nan 0.000 0.216 191 P C 1.572 178.830 177.300 -0.071 0.000 1.150 191 P CA 1.378 64.527 63.100 0.081 0.000 0.837 191 P CB -0.078 31.689 31.700 0.111 0.000 0.786 192 K N -0.957 119.343 120.400 -0.168 0.000 2.147 192 K HA -0.136 4.184 4.320 0.000 0.000 0.205 192 K C 1.929 178.293 176.600 -0.393 0.000 1.049 192 K CA 0.914 57.032 56.287 -0.281 0.000 0.936 192 K CB -0.793 31.509 32.500 -0.330 0.000 0.722 192 K HN 0.094 nan 8.250 nan 0.000 0.446 193 L N 0.380 121.339 121.223 -0.439 0.000 2.017 193 L HA -0.123 4.217 4.340 0.000 0.000 0.208 193 L C 1.787 178.274 176.870 -0.639 0.000 1.073 193 L CA 1.764 56.284 54.840 -0.533 0.000 0.745 193 L CB -0.460 41.254 42.059 -0.576 0.000 0.894 193 L HN 0.009 nan 8.230 nan 0.000 0.432 194 F N 0.127 119.836 119.950 -0.402 0.000 2.325 194 F HA -0.072 4.456 4.527 0.000 0.000 0.299 194 F C 2.544 177.827 175.800 -0.863 0.000 1.090 194 F CA 1.326 59.037 58.000 -0.482 0.000 1.392 194 F CB -0.491 38.313 39.000 -0.326 0.000 1.053 194 F HN 0.309 nan 8.300 nan 0.000 0.521 195 E N 0.520 120.123 120.200 -0.994 0.000 2.072 195 E HA -0.197 4.153 4.350 0.000 0.000 0.191 195 E C 1.972 178.321 176.600 -0.418 0.000 0.985 195 E CA 1.346 57.174 56.400 -0.953 0.000 0.801 195 E CB 0.027 29.421 29.700 -0.510 0.000 0.750 195 E HN 0.230 nan 8.360 nan 0.000 0.452 196 E N 0.641 120.624 120.200 -0.362 0.000 2.106 196 E HA -0.140 4.210 4.350 0.000 0.000 0.192 196 E C 2.315 178.752 176.600 -0.272 0.000 0.984 196 E CA 0.619 56.857 56.400 -0.271 0.000 0.806 196 E CB -0.179 29.366 29.700 -0.257 0.000 0.750 196 E HN 0.405 nan 8.360 nan 0.000 0.458 197 L N 0.554 121.605 121.223 -0.287 0.000 2.046 197 L HA -0.162 4.178 4.340 0.000 0.000 0.208 197 L C 2.506 179.285 176.870 -0.152 0.000 1.077 197 L CA 0.994 55.731 54.840 -0.172 0.000 0.747 197 L CB -0.248 41.711 42.059 -0.168 0.000 0.896 197 L HN -0.008 nan 8.230 nan 0.000 0.432 198 R N 0.134 120.497 120.500 -0.228 0.000 2.115 198 R HA -0.117 4.223 4.340 0.000 0.000 0.226 198 R C 2.098 178.295 176.300 -0.172 0.000 1.100 198 R CA 0.942 56.852 56.100 -0.317 0.000 0.980 198 R CB -0.441 29.582 30.300 -0.461 0.000 0.875 198 R HN 0.357 nan 8.270 nan 0.000 0.445 199 K N 0.123 120.442 120.400 -0.135 0.000 2.097 199 K HA -0.069 4.251 4.320 0.000 0.000 0.205 199 K C 1.403 177.913 176.600 -0.149 0.000 1.050 199 K CA 1.604 57.840 56.287 -0.086 0.000 0.938 199 K CB 0.161 32.607 32.500 -0.091 0.000 0.718 199 K HN 0.025 nan 8.250 nan 0.000 0.442 200 T N -0.486 113.898 114.554 -0.285 0.000 2.894 200 T HA -0.036 4.314 4.350 0.000 0.000 0.258 200 T C 0.809 175.185 174.700 -0.541 0.000 1.043 200 T CA 0.974 62.776 62.100 -0.497 0.000 1.141 200 T CB -0.102 68.271 68.868 -0.824 0.000 0.873 200 T HN 0.240 nan 8.240 nan 0.000 0.449 201 Y N 0.742 121.003 120.300 -0.065 0.000 2.481 201 Y HA 0.486 5.036 4.550 0.000 0.000 0.247 201 Y C 1.563 177.473 175.900 0.017 0.000 1.151 201 Y CA -0.441 57.642 58.100 -0.029 0.000 1.238 201 Y CB -0.051 38.366 38.460 -0.073 0.000 1.179 201 Y HN 0.358 nan 8.280 nan 0.000 0.524 202 G N 0.470 109.315 108.800 0.076 0.000 2.693 202 G HA2 -0.294 3.666 3.960 0.000 0.000 0.226 202 G HA3 -0.294 3.666 3.960 0.000 0.000 0.226 202 G C -0.093 174.800 174.900 -0.012 0.000 1.354 202 G CA -0.132 45.038 45.100 0.116 0.000 0.873 202 G HN 0.186 nan 8.290 nan 0.000 0.562 203 F N 0.548 120.569 119.950 0.118 0.000 2.639 203 F HA 0.261 4.788 4.527 0.000 0.000 0.302 203 F C 1.910 177.736 175.800 0.043 0.000 1.097 203 F CA 0.294 58.354 58.000 0.101 0.000 1.294 203 F CB 0.633 39.681 39.000 0.080 0.000 1.027 203 F HN 0.320 nan 8.300 nan 0.000 0.550 204 D N -0.781 119.697 120.400 0.130 0.000 2.183 204 D HA -0.074 4.566 4.640 0.000 0.000 0.203 204 D C 0.458 176.588 176.300 -0.283 0.000 0.969 204 D CA 1.224 55.173 54.000 -0.084 0.000 0.842 204 D CB -0.185 40.507 40.800 -0.180 0.000 0.957 204 D HN 0.284 nan 8.370 nan 0.000 0.484 205 H N -0.208 118.812 119.070 -0.083 0.000 2.481 205 H HA 0.197 4.753 4.556 0.000 0.000 0.339 205 H C 0.292 175.535 175.328 -0.142 0.000 1.131 205 H CA -0.373 55.579 56.048 -0.161 0.000 1.301 205 H CB 0.570 30.271 29.762 -0.101 0.000 1.476 205 H HN 0.020 nan 8.280 nan 0.000 0.529 206 H N 2.849 121.970 119.070 0.085 0.000 2.767 206 H HA 0.146 4.702 4.556 0.000 0.000 0.316 206 H C -0.172 175.122 175.328 -0.056 0.000 1.059 206 H CA 0.057 56.114 56.048 0.016 0.000 1.461 206 H CB 0.296 29.937 29.762 -0.202 0.000 1.475 206 H HN 0.357 nan 8.280 nan 0.000 0.531 207 L N 4.940 126.238 121.223 0.126 0.000 2.341 207 L HA 0.313 4.653 4.340 0.000 0.000 0.278 207 L C -0.618 176.254 176.870 0.003 0.000 1.005 207 L CA -0.838 54.050 54.840 0.080 0.000 0.818 207 L CB 1.401 43.594 42.059 0.224 0.000 1.259 207 L HN 0.212 nan 8.230 nan 0.000 0.418 208 L N 2.252 123.400 121.223 -0.125 0.000 2.319 208 L HA 0.596 4.936 4.340 0.000 0.000 0.267 208 L C -0.647 176.264 176.870 0.069 0.000 1.011 208 L CA -0.561 54.121 54.840 -0.264 0.000 0.818 208 L CB 1.651 43.164 42.059 -0.909 0.000 1.316 208 L HN 0.401 nan 8.230 nan 0.000 0.432 209 H N -0.066 119.018 119.070 0.023 0.000 2.865 209 H HA 0.448 5.004 4.556 0.000 0.000 0.362 209 H C -1.708 173.727 175.328 0.179 0.000 1.114 209 H CA -0.641 55.499 56.048 0.154 0.000 1.208 209 H CB 1.601 31.402 29.762 0.064 0.000 1.727 209 H HN 0.526 nan 8.280 nan 0.000 0.534 210 D N 2.502 122.656 120.400 -0.409 0.000 2.373 210 D HA 0.226 4.866 4.640 0.000 0.000 0.227 210 D C 1.091 177.163 176.300 -0.381 0.000 1.091 210 D CA 0.063 53.903 54.000 -0.266 0.000 0.840 210 D CB 1.240 41.973 40.800 -0.111 0.000 1.060 210 D HN 0.894 nan 8.370 nan 0.000 0.502 211 G N 2.216 110.914 108.800 -0.171 0.000 2.650 211 G HA2 -0.188 3.772 3.960 0.000 0.000 0.214 211 G HA3 -0.188 3.772 3.960 0.000 0.000 0.214 211 G C 0.861 175.696 174.900 -0.109 0.000 1.136 211 G CA -0.002 45.134 45.100 0.061 0.000 0.789 211 G HN 0.817 nan 8.290 nan 0.000 0.536 212 H N 1.021 119.838 119.070 -0.421 0.000 2.557 212 H HA -0.184 4.372 4.556 0.000 0.000 0.319 212 H C 0.608 175.595 175.328 -0.569 0.000 1.102 212 H CA 1.288 56.960 56.048 -0.626 0.000 1.126 212 H CB -1.532 27.885 29.762 -0.574 0.000 1.498 212 H HN 0.783 nan 8.280 nan 0.000 0.411 213 H N -2.120 116.832 119.070 -0.197 0.000 3.141 213 H HA -0.202 4.354 4.556 0.000 0.000 0.260 213 H C 1.555 176.713 175.328 -0.284 0.000 1.132 213 H CA 1.162 57.093 56.048 -0.194 0.000 1.171 213 H CB -0.743 28.896 29.762 -0.206 0.000 1.274 213 H HN 0.438 nan 8.280 nan 0.000 0.329 214 R N 0.230 120.530 120.500 -0.333 0.000 2.193 214 R HA 0.071 4.411 4.340 0.000 0.000 0.213 214 R C 0.506 176.695 176.300 -0.186 0.000 1.055 214 R CA 0.695 56.481 56.100 -0.524 0.000 0.995 214 R CB -0.034 29.399 30.300 -1.444 0.000 0.893 214 R HN 0.331 nan 8.270 nan 0.000 0.459 215 Y N 0.130 120.534 120.300 0.174 0.000 2.453 215 Y HA 0.244 4.794 4.550 0.000 0.000 0.326 215 Y C 1.240 177.235 175.900 0.157 0.000 1.186 215 Y CA -1.043 57.197 58.100 0.234 0.000 1.200 215 Y CB 0.710 39.263 38.460 0.156 0.000 1.247 215 Y HN -0.134 nan 8.280 nan 0.000 0.482 216 T N -1.981 112.782 114.554 0.349 0.000 2.847 216 T HA 0.233 4.583 4.350 0.000 0.000 0.279 216 T C -2.131 172.649 174.700 0.134 0.000 0.984 216 T CA -1.862 60.365 62.100 0.211 0.000 0.988 216 T CB 1.278 70.269 68.868 0.205 0.000 1.040 216 T HN 0.308 nan 8.240 nan 0.000 0.528 217 P HA -0.159 nan 4.420 nan 0.000 0.215 217 P C 1.872 179.176 177.300 0.006 0.000 1.157 217 P CA 0.876 63.982 63.100 0.011 0.000 0.868 217 P CB 0.010 31.729 31.700 0.031 0.000 0.788 218 Q N 0.535 120.354 119.800 0.031 0.000 2.124 218 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 218 Q C 1.809 177.804 176.000 -0.009 0.000 0.977 218 Q CA 1.841 57.642 55.803 -0.003 0.000 0.850 218 Q CB -0.455 28.287 28.738 0.007 0.000 0.901 218 Q HN 0.350 nan 8.270 nan 0.000 0.429 219 E N 0.061 120.296 120.200 0.059 0.000 2.106 219 E HA -0.102 4.248 4.350 0.000 0.000 0.192 219 E C 1.917 178.483 176.600 -0.056 0.000 0.984 219 E CA 0.890 57.335 56.400 0.076 0.000 0.806 219 E CB -0.084 29.780 29.700 0.272 0.000 0.750 219 E HN 0.464 nan 8.360 nan 0.000 0.458 220 A N 1.431 124.216 122.820 -0.058 0.000 1.930 220 A HA -0.036 4.284 4.320 0.000 0.000 0.217 220 A C 2.364 179.850 177.584 -0.164 0.000 1.175 220 A CA 1.428 53.355 52.037 -0.184 0.000 0.627 220 A CB -0.475 18.424 19.000 -0.168 0.000 0.815 220 A HN 0.280 nan 8.150 nan 0.000 0.443 221 A N 0.540 123.296 122.820 -0.107 0.000 1.898 221 A HA -0.205 4.116 4.320 0.000 0.000 0.216 221 A C 2.017 179.546 177.584 -0.092 0.000 1.181 221 A CA 2.031 54.023 52.037 -0.075 0.000 0.620 221 A CB -0.675 18.290 19.000 -0.059 0.000 0.819 221 A HN 0.587 nan 8.150 nan 0.000 0.442 222 N N 0.155 118.791 118.700 -0.106 0.000 2.043 222 N HA -0.160 4.580 4.740 0.000 0.000 0.193 222 N C 1.602 177.057 175.510 -0.091 0.000 1.037 222 N CA 1.896 54.892 53.050 -0.090 0.000 0.851 222 N CB -0.552 37.896 38.487 -0.065 0.000 1.027 222 N HN 0.302 nan 8.380 nan 0.000 0.422 223 L N 0.532 121.668 121.223 -0.145 0.000 2.046 223 L HA 0.078 4.418 4.340 0.000 0.000 0.208 223 L C 2.161 178.957 176.870 -0.124 0.000 1.077 223 L CA 2.225 56.965 54.840 -0.167 0.000 0.747 223 L CB -1.294 40.551 42.059 -0.356 0.000 0.896 223 L HN 0.278 nan 8.230 nan 0.000 0.432 224 G N -0.693 108.031 108.800 -0.126 0.000 2.446 224 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 224 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 224 G C 1.692 176.555 174.900 -0.062 0.000 1.168 224 G CA 0.984 46.029 45.100 -0.090 0.000 0.771 224 G HN 0.438 nan 8.290 nan 0.000 0.551 225 K N -0.358 120.011 120.400 -0.051 0.000 2.057 225 K HA 0.087 4.407 4.320 0.000 0.000 0.207 225 K C 2.624 179.197 176.600 -0.045 0.000 1.049 225 K CA 1.092 57.355 56.287 -0.039 0.000 0.931 225 K CB -0.222 32.261 32.500 -0.027 0.000 0.714 225 K HN 0.279 nan 8.250 nan 0.000 0.440 226 M N 0.556 120.136 119.600 -0.033 0.000 2.374 226 M HA -0.117 4.364 4.480 0.000 0.000 0.264 226 M C 1.677 177.995 176.300 0.029 0.000 1.067 226 M CA 1.283 56.584 55.300 0.000 0.000 1.103 226 M CB -0.078 32.536 32.600 0.023 0.000 1.402 226 M HN 0.133 nan 8.290 nan 0.000 0.444 227 L N -0.978 120.245 121.223 0.000 0.000 2.529 227 L HA -0.013 4.328 4.340 0.000 0.000 0.223 227 L C 1.915 178.747 176.870 -0.063 0.000 1.113 227 L CA 0.155 55.020 54.840 0.043 0.000 0.861 227 L CB -0.323 41.696 42.059 -0.067 0.000 1.012 227 L HN 0.267 nan 8.230 nan 0.000 0.461 228 E N 0.831 120.965 120.200 -0.109 0.000 2.097 228 E HA -0.232 4.118 4.350 0.000 0.000 0.196 228 E C -0.645 175.844 176.600 -0.186 0.000 1.000 228 E CA 1.415 57.746 56.400 -0.114 0.000 0.804 228 E CB -0.785 28.861 29.700 -0.090 0.000 0.740 228 E HN 0.445 nan 8.360 nan 0.000 0.454 229 P HA -0.149 nan 4.420 nan 0.000 0.222 229 P C 0.216 177.307 177.300 -0.349 0.000 1.147 229 P CA 1.126 63.938 63.100 -0.480 0.000 0.790 229 P CB -0.010 31.244 31.700 -0.743 0.000 0.780 230 Y N -1.260 119.159 120.300 0.198 0.000 2.457 230 Y HA 0.173 4.723 4.550 0.000 0.000 0.263 230 Y C 0.772 176.834 175.900 0.271 0.000 1.164 230 Y CA -0.614 57.633 58.100 0.245 0.000 1.274 230 Y CB -0.952 37.583 38.460 0.126 0.000 1.097 230 Y HN -0.136 nan 8.280 nan 0.000 0.523 231 Q N 0.334 120.304 119.800 0.283 0.000 2.447 231 Q HA -0.204 4.136 4.340 0.000 0.000 0.348 231 Q C -0.789 175.331 176.000 0.200 0.000 1.421 231 Q CA 0.388 56.335 55.803 0.241 0.000 0.978 231 Q CB -1.638 27.322 28.738 0.369 0.000 1.191 231 Q HN 0.401 nan 8.270 nan 0.000 0.371 232 L N -0.199 121.085 121.223 0.101 0.000 2.452 232 L HA 0.137 4.477 4.340 0.000 0.000 0.267 232 L C 1.606 178.547 176.870 0.118 0.000 1.188 232 L CA 0.436 55.312 54.840 0.061 0.000 0.821 232 L CB -0.032 41.968 42.059 -0.098 0.000 1.102 232 L HN 0.372 nan 8.230 nan 0.000 0.470 233 F N 1.683 121.604 119.950 -0.048 0.000 2.146 233 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 233 F C 0.086 175.902 175.800 0.026 0.000 1.096 233 F CA 0.935 58.874 58.000 -0.101 0.000 1.275 233 F CB 0.265 39.038 39.000 -0.379 0.000 1.008 233 F HN 0.521 nan 8.300 nan 0.000 0.480 234 W N -0.216 121.096 121.300 0.020 0.000 3.173 234 W HA 0.466 5.126 4.660 -0.000 0.000 0.313 234 W C -2.722 173.760 176.519 -0.062 0.000 1.228 234 W CA -2.387 54.930 57.345 -0.047 0.000 1.185 234 W CB -0.082 29.332 29.460 -0.077 0.000 1.390 234 W HN -0.090 nan 8.180 nan 0.000 0.568 235 L N 3.069 124.472 121.223 0.300 0.000 2.319 235 L HA 0.573 4.914 4.340 0.000 0.000 0.281 235 L C -0.128 176.746 176.870 0.005 0.000 1.005 235 L CA -0.618 54.316 54.840 0.155 0.000 0.828 235 L CB 1.238 43.315 42.059 0.029 0.000 1.227 235 L HN 0.603 nan 8.230 nan 0.000 0.415 236 E N 3.241 123.410 120.200 -0.053 0.000 2.242 236 E HA 0.226 4.576 4.350 0.000 0.000 0.275 236 E C -0.631 175.818 176.600 -0.252 0.000 1.002 236 E CA -0.488 55.725 56.400 -0.312 0.000 0.841 236 E CB 0.922 30.407 29.700 -0.358 0.000 1.109 236 E HN 0.710 nan 8.360 nan 0.000 0.394 237 D N 2.400 122.648 120.400 -0.253 0.000 2.706 237 D HA -0.228 4.412 4.640 0.000 0.000 0.230 237 D C 1.190 177.371 176.300 -0.198 0.000 1.184 237 D CA 0.987 54.833 54.000 -0.258 0.000 0.628 237 D CB -1.835 38.526 40.800 -0.733 0.000 1.019 237 D HN 0.579 nan 8.370 nan 0.000 0.415 238 C N -2.616 116.619 119.300 -0.109 0.000 2.411 238 C HA 0.040 4.500 4.460 0.000 0.000 0.279 238 C C 1.263 176.260 174.990 0.011 0.000 1.288 238 C CA 0.813 59.788 59.018 -0.072 0.000 1.764 238 C CB -0.433 27.175 27.740 -0.219 0.000 1.974 238 C HN 0.558 nan 8.230 nan 0.000 0.498 239 T N -0.402 114.133 114.554 -0.031 0.000 2.894 239 T HA 0.551 4.901 4.350 0.000 0.000 0.309 239 T C -3.173 171.647 174.700 0.199 0.000 1.208 239 T CA -0.741 61.396 62.100 0.062 0.000 1.016 239 T CB 1.532 70.396 68.868 -0.007 0.000 1.192 239 T HN -0.027 nan 8.240 nan 0.000 0.491 240 P HA 0.280 nan 4.420 nan 0.000 0.264 240 P C -0.772 176.650 177.300 0.203 0.000 1.183 240 P CA 0.080 63.256 63.100 0.127 0.000 0.763 240 P CB 0.469 32.150 31.700 -0.031 0.000 0.807 241 A N 2.904 125.859 122.820 0.225 0.000 2.594 241 A HA 0.141 4.461 4.320 0.000 0.000 0.287 241 A C 1.339 178.994 177.584 0.118 0.000 1.227 241 A CA -0.099 52.072 52.037 0.223 0.000 0.952 241 A CB -0.446 18.707 19.000 0.255 0.000 1.161 241 A HN 0.427 nan 8.150 nan 0.000 0.524 242 E N 0.710 120.952 120.200 0.070 0.000 2.153 242 E HA -0.130 4.220 4.350 0.000 0.000 0.194 242 E C 0.849 177.447 176.600 -0.005 0.000 0.988 242 E CA 0.844 57.250 56.400 0.010 0.000 0.811 242 E CB 0.007 29.707 29.700 -0.000 0.000 0.746 242 E HN 0.558 nan 8.360 nan 0.000 0.466 243 N N 1.048 119.764 118.700 0.025 0.000 2.462 243 N HA 0.015 4.755 4.740 0.000 0.000 0.242 243 N C -0.098 175.436 175.510 0.040 0.000 1.010 243 N CA 0.109 53.174 53.050 0.025 0.000 0.939 243 N CB 0.733 39.244 38.487 0.040 0.000 1.127 243 N HN 0.069 nan 8.380 nan 0.000 0.509 244 Q N 1.644 121.444 119.800 -0.000 0.000 2.500 244 Q HA -0.066 4.274 4.340 0.000 0.000 0.213 244 Q C 0.326 176.344 176.000 0.030 0.000 0.974 244 Q CA 0.926 56.719 55.803 -0.016 0.000 0.918 244 Q CB 0.310 29.008 28.738 -0.067 0.000 0.980 244 Q HN 0.698 nan 8.270 nan 0.000 0.505 245 E N 0.114 120.345 120.200 0.051 0.000 2.481 245 E HA -0.008 4.342 4.350 0.000 0.000 0.195 245 E C 1.719 178.391 176.600 0.121 0.000 1.047 245 E CA 0.323 56.764 56.400 0.068 0.000 0.867 245 E CB 0.131 29.859 29.700 0.046 0.000 0.858 245 E HN 0.308 nan 8.360 nan 0.000 0.513 246 A N 0.744 123.663 122.820 0.166 0.000 2.024 246 A HA -0.163 4.157 4.320 0.000 0.000 0.220 246 A C 1.513 179.260 177.584 0.271 0.000 1.164 246 A CA 1.059 53.223 52.037 0.212 0.000 0.643 246 A CB -0.431 18.716 19.000 0.245 0.000 0.806 246 A HN 0.171 nan 8.150 nan 0.000 0.451 247 F N -0.646 119.318 119.950 0.024 0.000 2.789 247 F HA 0.168 4.695 4.527 0.000 0.000 0.300 247 F C 2.044 177.850 175.800 0.010 0.000 1.132 247 F CA 0.187 58.196 58.000 0.015 0.000 1.404 247 F CB -0.324 38.678 39.000 0.002 0.000 1.114 247 F HN 0.232 nan 8.300 nan 0.000 0.584 248 R N 0.493 121.092 120.500 0.165 0.000 2.080 248 R HA -0.169 4.171 4.340 0.000 0.000 0.236 248 R C 2.040 178.378 176.300 0.064 0.000 1.137 248 R CA 1.630 57.783 56.100 0.089 0.000 0.943 248 R CB -0.492 29.846 30.300 0.063 0.000 0.846 248 R HN 0.283 nan 8.270 nan 0.000 0.431 249 L N 0.201 121.468 121.223 0.073 0.000 2.083 249 L HA -0.155 4.185 4.340 0.000 0.000 0.209 249 L C 2.374 179.317 176.870 0.122 0.000 1.083 249 L CA 0.846 55.754 54.840 0.112 0.000 0.752 249 L CB -0.266 41.859 42.059 0.110 0.000 0.899 249 L HN 0.128 nan 8.230 nan 0.000 0.433 250 V N -0.384 119.545 119.914 0.025 0.000 2.261 250 V HA -0.264 3.856 4.120 0.000 0.000 0.246 250 V C 2.608 178.705 176.094 0.005 0.000 1.047 250 V CA 1.779 64.060 62.300 -0.031 0.000 1.015 250 V CB -0.636 31.061 31.823 -0.209 0.000 0.642 250 V HN 0.370 nan 8.190 nan 0.000 0.446 251 R N 0.438 120.947 120.500 0.015 0.000 2.120 251 R HA -0.178 4.162 4.340 0.000 0.000 0.234 251 R C 2.323 178.613 176.300 -0.016 0.000 1.123 251 R CA 1.827 57.937 56.100 0.016 0.000 0.975 251 R CB -0.671 29.654 30.300 0.042 0.000 0.866 251 R HN 0.687 nan 8.270 nan 0.000 0.446 252 Q N -1.347 118.430 119.800 -0.038 0.000 2.230 252 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 252 Q C 0.796 176.643 176.000 -0.255 0.000 0.963 252 Q CA 1.600 57.314 55.803 -0.149 0.000 0.866 252 Q CB 0.077 28.697 28.738 -0.197 0.000 0.931 252 Q HN 0.602 nan 8.270 nan 0.000 0.452 253 H N -1.527 117.528 119.070 -0.024 0.000 2.740 253 H HA 0.232 4.788 4.556 0.000 0.000 0.265 253 H C -0.359 174.948 175.328 -0.035 0.000 0.978 253 H CA 0.620 56.651 56.048 -0.028 0.000 1.198 253 H CB 1.296 31.041 29.762 -0.029 0.000 1.467 253 H HN 0.003 nan 8.280 nan 0.000 0.511 254 T N -0.262 114.324 114.554 0.055 0.000 2.903 254 T HA 0.314 4.664 4.350 0.000 0.000 0.299 254 T C 0.505 175.201 174.700 -0.008 0.000 1.093 254 T CA -0.616 61.492 62.100 0.014 0.000 1.002 254 T CB 1.457 70.323 68.868 -0.005 0.000 1.127 254 T HN 0.011 nan 8.240 nan 0.000 0.488 255 V N 0.757 120.662 119.914 -0.015 0.000 3.483 255 V HA 0.399 4.519 4.120 0.000 0.000 0.301 255 V C 0.851 176.936 176.094 -0.015 0.000 1.389 255 V CA -0.204 62.085 62.300 -0.018 0.000 1.101 255 V CB -0.489 31.320 31.823 -0.023 0.000 0.971 255 V HN 0.798 nan 8.190 nan 0.000 0.434 256 T N 4.375 118.919 114.554 -0.016 0.000 2.870 256 T HA 0.305 4.655 4.350 0.000 0.000 0.300 256 T C -2.315 172.391 174.700 0.011 0.000 0.989 256 T CA -0.139 61.956 62.100 -0.008 0.000 1.139 256 T CB 0.951 69.803 68.868 -0.027 0.000 0.920 256 T HN 0.358 nan 8.240 nan 0.000 0.537 257 P HA 0.210 nan 4.420 nan 0.000 0.268 257 P C -0.746 176.623 177.300 0.115 0.000 1.205 257 P CA -0.103 63.042 63.100 0.075 0.000 0.771 257 P CB 0.444 32.212 31.700 0.112 0.000 0.858 258 L N 1.770 123.052 121.223 0.099 0.000 2.346 258 L HA 0.829 5.169 4.340 0.000 0.000 0.274 258 L C 0.082 176.973 176.870 0.034 0.000 1.007 258 L CA -0.861 54.029 54.840 0.084 0.000 0.818 258 L CB 2.024 44.169 42.059 0.143 0.000 1.284 258 L HN 0.347 nan 8.230 nan 0.000 0.424 259 A N 2.252 124.971 122.820 -0.169 0.000 2.498 259 A HA 0.931 5.251 4.320 0.000 0.000 0.298 259 A C -1.364 175.991 177.584 -0.382 0.000 1.075 259 A CA -0.634 51.128 52.037 -0.459 0.000 0.714 259 A CB 2.398 20.544 19.000 -1.422 0.000 1.299 259 A HN 0.485 nan 8.150 nan 0.000 0.407 260 V N -0.114 119.545 119.914 -0.425 0.000 3.236 260 V HA 0.684 4.804 4.120 0.000 0.000 0.287 260 V C 0.438 176.139 176.094 -0.655 0.000 1.491 260 V CA 0.780 62.799 62.300 -0.467 0.000 1.037 260 V CB 1.955 33.518 31.823 -0.434 0.000 1.160 260 V HN 2.602 nan 8.190 nan 0.000 0.453 261 G N 2.701 110.904 108.800 -0.995 0.000 2.318 261 G HA2 -0.150 3.810 3.960 0.000 0.000 0.172 261 G HA3 -0.150 3.810 3.960 0.000 0.000 0.172 261 G C 0.580 175.081 174.900 -0.666 0.000 1.002 261 G CA 0.919 45.246 45.100 -1.289 0.000 0.697 261 G HN 1.370 nan 8.290 nan 0.000 0.483 262 E N 1.004 120.917 120.200 -0.479 0.000 2.160 262 E HA -0.113 4.238 4.350 0.000 0.000 0.195 262 E C 2.341 178.787 176.600 -0.257 0.000 0.991 262 E CA 1.472 57.648 56.400 -0.373 0.000 0.810 262 E CB -0.423 28.879 29.700 -0.662 0.000 0.742 262 E HN 0.957 nan 8.360 nan 0.000 0.466 263 I N -2.092 118.344 120.570 -0.224 0.000 3.812 263 I HA 0.230 4.400 4.170 0.000 0.000 0.320 263 I C -0.174 176.049 176.117 0.175 0.000 1.276 263 I CA -0.655 60.626 61.300 -0.032 0.000 1.164 263 I CB -0.111 37.875 38.000 -0.023 0.000 1.009 263 I HN -0.225 nan 8.210 nan 0.000 0.431 264 F N 3.618 123.552 119.950 -0.028 0.000 2.410 264 F HA 0.222 4.749 4.527 -0.000 0.000 0.334 264 F C 1.186 177.004 175.800 0.030 0.000 1.134 264 F CA -1.119 56.879 58.000 -0.003 0.000 1.227 264 F CB 0.498 39.486 39.000 -0.019 0.000 1.194 264 F HN 0.262 nan 8.300 nan 0.000 0.571 265 N N -2.070 116.769 118.700 0.231 0.000 2.145 265 N HA 0.110 4.850 4.740 0.000 0.000 0.219 265 N C -0.383 175.239 175.510 0.187 0.000 1.266 265 N CA 0.086 53.241 53.050 0.175 0.000 0.902 265 N CB 0.621 39.181 38.487 0.122 0.000 1.078 265 N HN 0.484 nan 8.380 nan 0.000 0.513 266 T N -3.702 110.964 114.554 0.186 0.000 2.843 266 T HA 0.335 4.685 4.350 0.000 0.000 0.302 266 T C 0.377 175.149 174.700 0.120 0.000 1.232 266 T CA -0.942 61.301 62.100 0.238 0.000 1.009 266 T CB 1.004 70.029 68.868 0.262 0.000 1.254 266 T HN 0.007 nan 8.240 nan 0.000 0.504 267 I N -0.108 120.496 120.570 0.057 0.000 2.567 267 I HA 0.025 4.195 4.170 0.000 0.000 0.257 267 I C 1.317 177.221 176.117 -0.354 0.000 1.184 267 I CA 0.949 62.050 61.300 -0.332 0.000 1.451 267 I CB -0.016 37.594 38.000 -0.650 0.000 1.089 267 I HN 0.768 nan 8.210 nan 0.000 0.441 268 W N 0.694 122.020 121.300 0.043 0.000 2.525 268 W HA -0.131 4.529 4.660 0.000 0.000 0.259 268 W C 1.814 178.243 176.519 -0.150 0.000 1.253 268 W CA 0.021 57.350 57.345 -0.028 0.000 1.262 268 W CB -0.302 29.170 29.460 0.019 0.000 1.122 268 W HN 0.142 nan 8.180 nan 0.000 0.607 269 D N -0.328 120.002 120.400 -0.118 0.000 2.323 269 D HA 0.021 4.661 4.640 0.000 0.000 0.209 269 D C 1.782 177.644 176.300 -0.730 0.000 0.973 269 D CA 1.093 54.776 54.000 -0.529 0.000 0.874 269 D CB 0.037 40.277 40.800 -0.934 0.000 0.930 269 D HN 0.205 nan 8.370 nan 0.000 0.521 270 A N 0.461 123.056 122.820 -0.374 0.000 2.498 270 A HA 0.040 4.360 4.320 0.000 0.000 0.238 270 A C 1.821 179.330 177.584 -0.126 0.000 1.225 270 A CA -0.076 51.836 52.037 -0.208 0.000 0.978 270 A CB 0.153 19.151 19.000 -0.003 0.000 1.142 270 A HN 0.127 nan 8.150 nan 0.000 0.552 271 K N 0.435 120.773 120.400 -0.104 0.000 2.074 271 K HA -0.220 4.100 4.320 0.000 0.000 0.209 271 K C 0.646 177.200 176.600 -0.077 0.000 1.048 271 K CA 1.993 58.238 56.287 -0.070 0.000 0.926 271 K CB -0.355 32.148 32.500 0.004 0.000 0.713 271 K HN 0.187 nan 8.250 nan 0.000 0.444 272 D N 1.085 121.442 120.400 -0.073 0.000 2.162 272 D HA -0.015 4.625 4.640 0.000 0.000 0.203 272 D C 2.113 178.337 176.300 -0.126 0.000 0.967 272 D CA 0.778 54.726 54.000 -0.086 0.000 0.840 272 D CB -0.157 40.610 40.800 -0.055 0.000 0.972 272 D HN 0.173 nan 8.370 nan 0.000 0.482 273 L N 0.387 121.529 121.223 -0.135 0.000 2.083 273 L HA -0.129 4.211 4.340 0.000 0.000 0.209 273 L C 2.348 179.114 176.870 -0.173 0.000 1.083 273 L CA 0.796 55.537 54.840 -0.164 0.000 0.752 273 L CB -0.190 41.745 42.059 -0.208 0.000 0.899 273 L HN 0.029 nan 8.230 nan 0.000 0.433 274 I N -1.097 119.369 120.570 -0.173 0.000 2.206 274 I HA -0.230 3.940 4.170 0.000 0.000 0.239 274 I C 2.519 178.368 176.117 -0.446 0.000 1.078 274 I CA 1.013 62.190 61.300 -0.204 0.000 1.367 274 I CB -0.270 37.664 38.000 -0.109 0.000 1.078 274 I HN 0.240 nan 8.210 nan 0.000 0.413 275 Q N 0.666 120.195 119.800 -0.453 0.000 2.170 275 Q HA -0.154 4.186 4.340 0.000 0.000 0.203 275 Q C 1.212 176.812 176.000 -0.666 0.000 0.976 275 Q CA 1.076 56.426 55.803 -0.755 0.000 0.858 275 Q CB -0.170 28.397 28.738 -0.285 0.000 0.907 275 Q HN 0.462 nan 8.270 nan 0.000 0.433 276 N N 0.776 119.259 118.700 -0.361 0.000 2.383 276 N HA -0.007 4.733 4.740 0.000 0.000 0.192 276 N C -0.636 174.752 175.510 -0.204 0.000 1.141 276 N CA 0.225 53.140 53.050 -0.226 0.000 0.851 276 N CB 0.464 38.879 38.487 -0.120 0.000 0.976 276 N HN 0.218 nan 8.380 nan 0.000 0.465 277 Q N 0.042 119.665 119.800 -0.294 0.000 2.443 277 Q HA -0.172 4.168 4.340 0.000 0.000 0.337 277 Q C 0.220 176.168 176.000 -0.086 0.000 1.401 277 Q CA 0.259 55.956 55.803 -0.176 0.000 0.943 277 Q CB -1.662 27.014 28.738 -0.104 0.000 1.177 277 Q HN 0.436 nan 8.270 nan 0.000 0.394 278 L N -0.273 120.907 121.223 -0.072 0.000 2.616 278 L HA 0.323 4.663 4.340 0.000 0.000 0.229 278 L C 0.968 177.881 176.870 0.072 0.000 1.110 278 L CA 0.267 55.121 54.840 0.025 0.000 0.884 278 L CB 0.198 42.291 42.059 0.056 0.000 1.115 278 L HN 0.404 nan 8.230 nan 0.000 0.481 279 I N -5.714 114.840 120.570 -0.027 0.000 2.969 279 I HA 0.427 4.597 4.170 0.000 0.000 0.307 279 I C -0.479 175.581 176.117 -0.095 0.000 1.149 279 I CA -0.748 60.534 61.300 -0.030 0.000 1.008 279 I CB 2.291 40.226 38.000 -0.108 0.000 1.232 279 I HN -0.222 nan 8.210 nan 0.000 0.435 280 D N 1.306 121.632 120.400 -0.124 0.000 2.422 280 D HA 0.135 4.775 4.640 0.000 0.000 0.218 280 D C -0.764 175.186 176.300 -0.583 0.000 1.047 280 D CA 1.244 55.043 54.000 -0.335 0.000 0.885 280 D CB 0.612 41.209 40.800 -0.338 0.000 1.035 280 D HN 0.456 nan 8.370 nan 0.000 0.502 281 Y N 0.317 120.543 120.300 -0.125 0.000 2.406 281 Y HA 0.370 4.920 4.550 0.000 0.000 0.340 281 Y C -0.510 175.266 175.900 -0.207 0.000 0.975 281 Y CA -1.139 56.881 58.100 -0.133 0.000 1.056 281 Y CB 2.029 40.427 38.460 -0.104 0.000 1.210 281 Y HN -0.264 nan 8.280 nan 0.000 0.448 282 I N 4.150 124.724 120.570 0.007 0.000 2.315 282 I HA 0.405 4.575 4.170 0.000 0.000 0.291 282 I C 0.529 176.624 176.117 -0.037 0.000 1.006 282 I CA -0.416 60.856 61.300 -0.047 0.000 1.265 282 I CB 0.775 38.774 38.000 -0.002 0.000 1.387 282 I HN 0.611 nan 8.210 nan 0.000 0.475 283 R N 5.815 126.228 120.500 -0.144 0.000 2.317 283 R HA 0.349 4.689 4.340 0.000 0.000 0.208 283 R C 0.469 176.745 176.300 -0.040 0.000 0.914 283 R CA 0.056 56.093 56.100 -0.105 0.000 1.060 283 R CB -0.363 29.794 30.300 -0.238 0.000 1.015 283 R HN 0.703 nan 8.270 nan 0.000 0.498 284 A N 1.904 124.706 122.820 -0.029 0.000 2.555 284 A HA 0.151 4.471 4.320 0.000 0.000 0.233 284 A C 0.760 178.358 177.584 0.023 0.000 1.060 284 A CA 0.384 52.434 52.037 0.023 0.000 0.759 284 A CB 0.165 19.208 19.000 0.072 0.000 0.995 284 A HN 0.343 nan 8.150 nan 0.000 0.506 285 T N -1.531 113.046 114.554 0.038 0.000 2.926 285 T HA 0.480 4.830 4.350 0.000 0.000 0.289 285 T C 0.914 175.595 174.700 -0.032 0.000 1.054 285 T CA -0.121 61.983 62.100 0.007 0.000 1.015 285 T CB 0.986 69.904 68.868 0.082 0.000 1.167 285 T HN 0.435 nan 8.240 nan 0.000 0.526 286 V N 0.889 120.755 119.914 -0.080 0.000 2.407 286 V HA -0.094 4.026 4.120 0.000 0.000 0.248 286 V C 2.585 178.702 176.094 0.038 0.000 1.055 286 V CA 1.716 63.980 62.300 -0.060 0.000 1.049 286 V CB -0.587 31.193 31.823 -0.072 0.000 0.662 286 V HN 0.755 nan 8.190 nan 0.000 0.455 287 V N 0.486 120.429 119.914 0.048 0.000 2.649 287 V HA 0.045 4.165 4.120 0.000 0.000 0.248 287 V C 2.295 178.445 176.094 0.092 0.000 1.054 287 V CA 1.970 64.316 62.300 0.076 0.000 1.073 287 V CB 0.006 31.871 31.823 0.070 0.000 0.699 287 V HN 0.535 nan 8.190 nan 0.000 0.463 288 G N -0.657 108.202 108.800 0.099 0.000 2.430 288 G HA2 0.110 4.070 3.960 0.000 0.000 0.216 288 G HA3 0.110 4.070 3.960 0.000 0.000 0.216 288 G C 1.008 175.981 174.900 0.122 0.000 1.146 288 G CA 0.672 45.837 45.100 0.107 0.000 0.793 288 G HN 0.759 nan 8.290 nan 0.000 0.537 289 A N -0.204 122.698 122.820 0.137 0.000 3.041 289 A HA 0.574 4.894 4.320 0.000 0.000 0.307 289 A C 1.309 179.059 177.584 0.277 0.000 1.116 289 A CA 0.598 52.757 52.037 0.202 0.000 1.001 289 A CB -0.625 18.500 19.000 0.208 0.000 1.112 289 A HN 1.493 nan 8.150 nan 0.000 0.556 290 G N -0.714 108.228 108.800 0.236 0.000 2.182 290 G HA2 0.222 4.182 3.960 0.000 0.000 0.248 290 G HA3 0.222 4.182 3.960 0.000 0.000 0.248 290 G C 1.394 176.570 174.900 0.460 0.000 1.042 290 G CA 0.518 45.835 45.100 0.363 0.000 0.775 290 G HN 2.574 nan 8.290 nan 0.000 0.501 291 G N -1.656 107.311 108.800 0.277 0.000 2.741 291 G HA2 -0.012 3.948 3.960 0.000 0.000 0.222 291 G HA3 -0.012 3.948 3.960 0.000 0.000 0.222 291 G C 0.685 175.667 174.900 0.138 0.000 1.364 291 G CA -0.153 45.093 45.100 0.244 0.000 0.866 291 G HN 0.997 nan 8.290 nan 0.000 0.555 292 L N 0.330 121.613 121.223 0.100 0.000 2.046 292 L HA -0.059 4.281 4.340 0.000 0.000 0.208 292 L C 3.280 180.127 176.870 -0.037 0.000 1.077 292 L CA 2.958 57.747 54.840 -0.085 0.000 0.747 292 L CB -2.169 39.634 42.059 -0.427 0.000 0.896 292 L HN 0.819 nan 8.230 nan 0.000 0.432 293 T N -1.636 113.000 114.554 0.136 0.000 2.665 293 T HA -0.260 4.090 4.350 0.000 0.000 0.268 293 T C 1.926 176.509 174.700 -0.194 0.000 1.035 293 T CA 2.000 64.107 62.100 0.013 0.000 1.151 293 T CB -0.247 68.562 68.868 -0.100 0.000 0.862 293 T HN 0.373 nan 8.240 nan 0.000 0.438 294 H N -0.119 118.798 119.070 -0.255 0.000 2.431 294 H HA 0.240 4.796 4.556 0.000 0.000 0.295 294 H C 1.896 177.153 175.328 -0.119 0.000 1.038 294 H CA 0.552 56.452 56.048 -0.247 0.000 1.360 294 H CB -0.383 29.374 29.762 -0.008 0.000 1.433 294 H HN 0.119 nan 8.280 nan 0.000 0.536 295 L N 0.842 122.024 121.223 -0.069 0.000 2.131 295 L HA -0.103 4.237 4.340 0.000 0.000 0.210 295 L C 2.491 179.345 176.870 -0.027 0.000 1.092 295 L CA 1.605 56.352 54.840 -0.155 0.000 0.759 295 L CB -0.588 41.249 42.059 -0.370 0.000 0.903 295 L HN 0.199 nan 8.230 nan 0.000 0.435 296 R N -0.769 119.780 120.500 0.082 0.000 2.091 296 R HA -0.182 4.158 4.340 0.000 0.000 0.238 296 R C 2.396 178.749 176.300 0.089 0.000 1.136 296 R CA 1.648 57.910 56.100 0.270 0.000 0.959 296 R CB -0.129 30.257 30.300 0.143 0.000 0.856 296 R HN 0.313 nan 8.270 nan 0.000 0.437 297 R N -0.062 120.368 120.500 -0.117 0.000 2.092 297 R HA -0.021 4.319 4.340 0.000 0.000 0.231 297 R C 2.295 178.471 176.300 -0.206 0.000 1.119 297 R CA 1.534 57.513 56.100 -0.201 0.000 0.970 297 R CB -0.213 29.867 30.300 -0.366 0.000 0.864 297 R HN 0.288 nan 8.270 nan 0.000 0.440 298 I N 0.312 120.732 120.570 -0.251 0.000 2.202 298 I HA -0.246 3.924 4.170 0.000 0.000 0.242 298 I C 2.513 178.608 176.117 -0.037 0.000 1.091 298 I CA 1.234 62.429 61.300 -0.175 0.000 1.368 298 I CB -0.393 37.514 38.000 -0.156 0.000 1.058 298 I HN 0.203 nan 8.210 nan 0.000 0.410 299 A N 0.395 123.253 122.820 0.065 0.000 1.933 299 A HA -0.227 4.093 4.320 0.000 0.000 0.218 299 A C 1.959 179.565 177.584 0.037 0.000 1.175 299 A CA 1.943 54.050 52.037 0.118 0.000 0.628 299 A CB -0.526 18.655 19.000 0.302 0.000 0.814 299 A HN 0.341 nan 8.150 nan 0.000 0.444 300 D N -0.500 119.921 120.400 0.034 0.000 2.117 300 D HA -0.110 4.530 4.640 0.000 0.000 0.198 300 D C 1.858 178.150 176.300 -0.014 0.000 0.982 300 D CA 1.187 55.191 54.000 0.007 0.000 0.828 300 D CB -0.337 40.476 40.800 0.023 0.000 0.967 300 D HN 0.353 nan 8.370 nan 0.000 0.464 301 L N 1.091 122.300 121.223 -0.023 0.000 2.046 301 L HA -0.073 4.267 4.340 0.000 0.000 0.208 301 L C 2.147 179.049 176.870 0.054 0.000 1.077 301 L CA 1.770 56.611 54.840 0.002 0.000 0.747 301 L CB -0.788 41.249 42.059 -0.036 0.000 0.896 301 L HN -0.042 nan 8.230 nan 0.000 0.432 302 A N -0.691 122.144 122.820 0.025 0.000 1.908 302 A HA -0.258 4.062 4.320 0.000 0.000 0.218 302 A C 2.504 180.102 177.584 0.024 0.000 1.181 302 A CA 2.294 54.351 52.037 0.034 0.000 0.627 302 A CB -1.286 17.715 19.000 0.001 0.000 0.818 302 A HN 0.692 nan 8.150 nan 0.000 0.445 303 S N 0.229 115.917 115.700 -0.020 0.000 2.400 303 S HA -0.153 4.317 4.470 0.000 0.000 0.232 303 S C 1.823 176.371 174.600 -0.086 0.000 1.025 303 S CA 1.545 59.709 58.200 -0.061 0.000 0.993 303 S CB -0.858 62.294 63.200 -0.079 0.000 0.808 303 S HN 0.477 nan 8.310 nan 0.000 0.478 304 L N -1.102 120.059 121.223 -0.103 0.000 2.187 304 L HA -0.052 4.289 4.340 0.000 0.000 0.213 304 L C 1.452 178.041 176.870 -0.468 0.000 1.100 304 L CA 1.319 55.993 54.840 -0.277 0.000 0.765 304 L CB -0.479 41.383 42.059 -0.327 0.000 0.904 304 L HN 0.382 nan 8.230 nan 0.000 0.437 305 Y N -0.986 119.274 120.300 -0.067 0.000 2.636 305 Y HA 0.167 4.717 4.550 0.001 0.000 0.260 305 Y C 0.731 176.576 175.900 -0.092 0.000 1.177 305 Y CA -0.581 57.476 58.100 -0.072 0.000 1.209 305 Y CB 0.100 38.519 38.460 -0.068 0.000 1.166 305 Y HN 0.114 nan 8.280 nan 0.000 0.531 306 Q N -0.957 118.829 119.800 -0.024 0.000 2.481 306 Q HA -0.175 4.165 4.340 0.000 0.000 0.258 306 Q C -0.422 175.514 176.000 -0.107 0.000 0.961 306 Q CA 0.480 56.241 55.803 -0.071 0.000 1.121 306 Q CB -1.876 26.818 28.738 -0.074 0.000 1.503 306 Q HN 0.177 nan 8.270 nan 0.000 0.544 307 V N 0.941 120.809 119.914 -0.077 0.000 2.583 307 V HA 0.251 4.371 4.120 0.000 0.000 0.287 307 V C 0.795 176.797 176.094 -0.153 0.000 1.051 307 V CA 0.205 62.418 62.300 -0.145 0.000 1.010 307 V CB 1.391 33.166 31.823 -0.080 0.000 0.988 307 V HN 0.176 nan 8.190 nan 0.000 0.478 308 R N 1.659 122.013 120.500 -0.243 0.000 2.758 308 R HA 0.579 4.919 4.340 0.000 0.000 0.265 308 R C -0.011 176.314 176.300 0.041 0.000 1.016 308 R CA -0.614 55.412 56.100 -0.123 0.000 1.040 308 R CB 1.571 31.775 30.300 -0.161 0.000 1.152 308 R HN 0.836 nan 8.270 nan 0.000 0.503 309 T N -1.853 112.750 114.554 0.082 0.000 2.897 309 T HA 0.459 4.809 4.350 0.000 0.000 0.294 309 T C 0.591 175.406 174.700 0.191 0.000 1.004 309 T CA -0.577 61.621 62.100 0.163 0.000 1.106 309 T CB 1.399 70.427 68.868 0.266 0.000 0.949 309 T HN 0.702 nan 8.240 nan 0.000 0.520 310 G N 1.638 110.583 108.800 0.242 0.000 4.632 310 G HA2 0.402 4.362 3.960 0.000 0.000 0.244 310 G HA3 0.402 4.362 3.960 0.000 0.000 0.244 310 G C 0.114 175.192 174.900 0.296 0.000 1.070 310 G CA -0.724 44.578 45.100 0.337 0.000 0.791 310 G HN 1.028 nan 8.290 nan 0.000 0.544 311 C N 1.500 120.943 119.300 0.238 0.000 2.378 311 C HA 0.050 4.511 4.460 0.000 0.000 0.395 311 C C 1.263 176.386 174.990 0.223 0.000 1.476 311 C CA -0.000 59.135 59.018 0.195 0.000 1.541 311 C CB -1.083 26.757 27.740 0.166 0.000 2.524 311 C HN 0.756 nan 8.230 nan 0.000 0.595 312 H N 1.208 120.334 119.070 0.093 0.000 2.871 312 H HA 0.391 4.947 4.556 0.000 0.000 0.355 312 H C 0.779 176.145 175.328 0.064 0.000 1.092 312 H CA 0.895 57.001 56.048 0.096 0.000 1.420 312 H CB 0.483 30.274 29.762 0.049 0.000 1.400 312 H HN 0.766 nan 8.280 nan 0.000 0.604 313 G N 3.065 111.642 108.800 -0.372 0.000 5.252 313 G HA2 0.494 4.454 3.960 0.000 0.000 0.214 313 G HA3 0.494 4.454 3.960 0.000 0.000 0.214 313 G C -0.198 174.482 174.900 -0.367 0.000 0.817 313 G CA 0.158 45.065 45.100 -0.322 0.000 0.715 313 G HN 0.860 nan 8.290 nan 0.000 0.480 314 A N 0.103 122.563 122.820 -0.599 0.000 2.327 314 A HA 0.577 4.897 4.320 0.000 0.000 0.255 314 A C 1.997 179.467 177.584 -0.189 0.000 1.099 314 A CA 0.767 52.616 52.037 -0.312 0.000 0.801 314 A CB 0.175 19.108 19.000 -0.112 0.000 1.062 314 A HN 0.843 nan 8.150 nan 0.000 0.496 315 T N -1.298 113.179 114.554 -0.128 0.000 2.929 315 T HA -0.152 4.198 4.350 0.000 0.000 0.271 315 T C 0.837 175.722 174.700 0.308 0.000 1.085 315 T CA 1.557 63.663 62.100 0.011 0.000 1.125 315 T CB -0.525 68.357 68.868 0.023 0.000 0.874 315 T HN 0.751 nan 8.240 nan 0.000 0.494 316 D N 0.522 121.031 120.400 0.181 0.000 2.378 316 D HA 0.006 4.646 4.640 0.000 0.000 0.227 316 D C 0.002 176.494 176.300 0.320 0.000 1.012 316 D CA -0.034 54.091 54.000 0.208 0.000 0.905 316 D CB -0.157 40.715 40.800 0.120 0.000 0.895 316 D HN 0.333 nan 8.370 nan 0.000 0.532 317 L N 1.905 123.297 121.223 0.283 0.000 2.265 317 L HA 0.171 4.511 4.340 0.000 0.000 0.289 317 L C 0.704 177.675 176.870 0.169 0.000 1.033 317 L CA -0.762 54.183 54.840 0.176 0.000 0.814 317 L CB 1.444 43.527 42.059 0.040 0.000 1.203 317 L HN -0.020 nan 8.230 nan 0.000 0.423 318 S N 4.240 119.882 115.700 -0.097 0.000 2.596 318 S HA 0.272 4.742 4.470 0.000 0.000 0.260 318 S C -1.698 172.502 174.600 -0.665 0.000 1.336 318 S CA -0.693 56.997 58.200 -0.850 0.000 0.993 318 S CB 0.478 62.912 63.200 -1.277 0.000 0.923 318 S HN 0.512 nan 8.310 nan 0.000 0.567 319 P HA -0.045 nan 4.420 nan 0.000 0.221 319 P C 1.424 178.561 177.300 -0.271 0.000 1.145 319 P CA 0.571 63.410 63.100 -0.435 0.000 0.795 319 P CB -0.118 31.323 31.700 -0.430 0.000 0.775 320 V N -0.813 118.827 119.914 -0.458 0.000 2.343 320 V HA -0.237 3.883 4.120 0.000 0.000 0.247 320 V C 2.298 178.228 176.094 -0.272 0.000 1.051 320 V CA 2.444 64.548 62.300 -0.327 0.000 1.036 320 V CB -1.710 29.941 31.823 -0.288 0.000 0.654 320 V HN 0.182 nan 8.190 nan 0.000 0.451 321 T N -0.243 114.179 114.554 -0.221 0.000 2.777 321 T HA -0.222 4.128 4.350 0.000 0.000 0.266 321 T C 1.898 176.523 174.700 -0.124 0.000 1.040 321 T CA 2.046 64.070 62.100 -0.128 0.000 1.141 321 T CB -0.308 68.515 68.868 -0.076 0.000 0.868 321 T HN 0.330 nan 8.240 nan 0.000 0.444 322 M N 1.595 121.101 119.600 -0.157 0.000 2.159 322 M HA 0.063 4.543 4.480 0.000 0.000 0.263 322 M C 2.205 178.322 176.300 -0.304 0.000 1.063 322 M CA 1.556 56.700 55.300 -0.261 0.000 1.110 322 M CB -1.059 31.317 32.600 -0.373 0.000 1.374 322 M HN 0.223 nan 8.290 nan 0.000 0.411 323 G N -0.905 107.818 108.800 -0.129 0.000 2.421 323 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 323 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 323 G C 1.563 176.545 174.900 0.136 0.000 1.171 323 G CA 1.095 46.237 45.100 0.070 0.000 0.775 323 G HN 0.573 nan 8.290 nan 0.000 0.543 324 C N 0.910 120.245 119.300 0.058 0.000 2.425 324 C HA 0.192 4.652 4.460 0.000 0.000 0.277 324 C C 3.541 178.622 174.990 0.151 0.000 1.280 324 C CA 0.783 59.888 59.018 0.146 0.000 1.744 324 C CB -0.922 26.847 27.740 0.050 0.000 1.989 324 C HN 0.567 nan 8.230 nan 0.000 0.491 325 A N 0.265 123.111 122.820 0.043 0.000 1.933 325 A HA -0.084 4.236 4.320 0.000 0.000 0.218 325 A C 2.098 179.745 177.584 0.105 0.000 1.175 325 A CA 1.391 53.471 52.037 0.071 0.000 0.628 325 A CB -0.543 18.448 19.000 -0.015 0.000 0.814 325 A HN 0.626 nan 8.150 nan 0.000 0.444 326 L N -1.618 119.573 121.223 -0.055 0.000 2.156 326 L HA -0.122 4.218 4.340 0.000 0.000 0.208 326 L C 2.594 179.398 176.870 -0.109 0.000 1.095 326 L CA 0.928 55.665 54.840 -0.172 0.000 0.770 326 L CB -0.681 41.170 42.059 -0.346 0.000 0.914 326 L HN 0.460 nan 8.230 nan 0.000 0.439 327 H N -0.977 118.152 119.070 0.098 0.000 2.357 327 H HA -0.180 4.376 4.556 -0.000 0.000 0.301 327 H C 2.089 177.547 175.328 0.217 0.000 1.082 327 H CA 1.805 57.965 56.048 0.186 0.000 1.342 327 H CB -0.182 29.715 29.762 0.225 0.000 1.389 327 H HN 0.267 nan 8.280 nan 0.000 0.511 328 F N 2.307 122.379 119.950 0.203 0.000 2.075 328 F HA -0.192 4.335 4.527 0.001 0.000 0.297 328 F C 1.961 177.867 175.800 0.177 0.000 1.113 328 F CA 1.482 59.622 58.000 0.233 0.000 1.218 328 F CB -0.160 38.935 39.000 0.159 0.000 0.984 328 F HN -0.029 nan 8.300 nan 0.000 0.472 329 D N -0.411 120.061 120.400 0.121 0.000 2.182 329 D HA -0.154 4.486 4.640 0.000 0.000 0.201 329 D C 2.251 178.293 176.300 -0.431 0.000 0.986 329 D CA 1.883 55.791 54.000 -0.153 0.000 0.847 329 D CB -0.651 40.031 40.800 -0.197 0.000 0.942 329 D HN 0.320 nan 8.370 nan 0.000 0.467 330 T N -0.413 113.959 114.554 -0.302 0.000 2.915 330 T HA -0.123 4.227 4.350 0.000 0.000 0.269 330 T C 1.510 176.082 174.700 -0.214 0.000 1.071 330 T CA 0.909 62.798 62.100 -0.352 0.000 1.132 330 T CB -0.023 68.598 68.868 -0.411 0.000 0.878 330 T HN 0.377 nan 8.240 nan 0.000 0.479 331 W N 1.407 122.566 121.300 -0.234 0.000 2.644 331 W HA 0.395 5.054 4.660 -0.001 0.000 0.279 331 W C 0.426 176.806 176.519 -0.232 0.000 1.164 331 W CA -0.482 56.761 57.345 -0.170 0.000 1.457 331 W CB -0.444 28.962 29.460 -0.091 0.000 1.087 331 W HN -0.161 nan 8.180 nan 0.000 0.573 332 V N 5.915 125.102 119.914 -1.213 0.000 2.583 332 V HA -0.110 4.010 4.120 0.000 0.000 0.302 332 V C -0.579 174.950 176.094 -0.940 0.000 1.033 332 V CA -0.086 61.211 62.300 -1.672 0.000 1.194 332 V CB 0.988 32.033 31.823 -1.297 0.000 0.879 332 V HN 0.128 nan 8.190 nan 0.000 0.482 333 P HA -0.136 nan 4.420 nan 0.000 0.216 333 P C 0.609 177.756 177.300 -0.254 0.000 1.153 333 P CA 1.255 64.090 63.100 -0.442 0.000 0.848 333 P CB -0.119 31.368 31.700 -0.355 0.000 0.787 334 N N 0.008 118.564 118.700 -0.241 0.000 2.843 334 N HA -0.016 4.724 4.740 0.000 0.000 0.284 334 N C -0.303 175.176 175.510 -0.053 0.000 1.274 334 N CA -0.685 52.290 53.050 -0.126 0.000 1.045 334 N CB -1.300 37.115 38.487 -0.120 0.000 1.370 334 N HN 0.070 nan 8.380 nan 0.000 0.525 335 F N 0.786 120.635 119.950 -0.168 0.000 2.518 335 F HA 0.472 4.999 4.527 -0.000 0.000 0.359 335 F C 1.189 177.016 175.800 0.045 0.000 1.118 335 F CA 0.057 58.008 58.000 -0.081 0.000 1.287 335 F CB 1.026 39.941 39.000 -0.143 0.000 1.132 335 F HN 0.132 nan 8.300 nan 0.000 0.587 336 G N 5.415 113.726 108.800 -0.815 0.000 2.865 336 G HA2 0.287 4.247 3.960 0.000 0.000 0.204 336 G HA3 0.287 4.247 3.960 0.000 0.000 0.204 336 G C -0.426 174.030 174.900 -0.741 0.000 1.140 336 G CA 0.374 45.257 45.100 -0.361 0.000 0.842 336 G HN 0.689 nan 8.290 nan 0.000 0.631 337 I N -1.131 118.875 120.570 -0.940 0.000 2.961 337 I HA 0.433 4.603 4.170 0.000 0.000 0.303 337 I C -2.260 173.789 176.117 -0.113 0.000 1.505 337 I CA -0.915 60.084 61.300 -0.501 0.000 0.964 337 I CB 2.412 40.238 38.000 -0.291 0.000 1.348 337 I HN 0.146 nan 8.210 nan 0.000 0.508 338 Q N 4.118 123.999 119.800 0.135 0.000 2.310 338 Q HA 0.350 4.690 4.340 0.000 0.000 0.270 338 Q C -1.202 174.747 176.000 -0.085 0.000 1.025 338 Q CA -0.427 55.457 55.803 0.135 0.000 0.772 338 Q CB 1.649 30.489 28.738 0.170 0.000 1.253 338 Q HN 0.517 nan 8.270 nan 0.000 0.450 339 E N 3.250 123.343 120.200 -0.179 0.000 2.360 339 E HA 0.097 4.447 4.350 0.000 0.000 0.269 339 E C -1.454 174.985 176.600 -0.269 0.000 1.022 339 E CA -0.208 55.789 56.400 -0.671 0.000 0.887 339 E CB 0.524 29.986 29.700 -0.397 0.000 0.990 339 E HN 0.621 nan 8.360 nan 0.000 0.426 340 Y N 5.536 125.588 120.300 -0.414 0.000 2.373 340 Y HA 0.314 4.864 4.550 0.000 0.000 0.327 340 Y C -1.433 174.399 175.900 -0.114 0.000 1.036 340 Y CA -1.072 56.883 58.100 -0.242 0.000 1.265 340 Y CB 0.845 39.153 38.460 -0.253 0.000 1.108 340 Y HN 0.584 nan 8.280 nan 0.000 0.471 341 M N 6.534 125.920 119.600 -0.356 0.000 2.205 341 M HA 0.529 5.009 4.480 0.000 0.000 0.344 341 M C -0.528 175.354 176.300 -0.696 0.000 1.085 341 M CA -0.615 54.348 55.300 -0.561 0.000 1.001 341 M CB 0.869 33.139 32.600 -0.550 0.000 1.626 341 M HN 0.627 nan 8.290 nan 0.000 0.442 342 R N 3.291 123.383 120.500 -0.680 0.000 2.438 342 R HA 0.230 4.570 4.340 0.000 0.000 0.287 342 R C -0.380 175.776 176.300 -0.239 0.000 1.077 342 R CA -0.413 55.400 56.100 -0.479 0.000 1.034 342 R CB 0.383 30.486 30.300 -0.328 0.000 0.993 342 R HN 0.613 nan 8.270 nan 0.000 0.459 343 H N 0.706 119.798 119.070 0.036 0.000 2.546 343 H HA 0.062 4.618 4.556 0.000 0.000 0.365 343 H C 0.657 176.040 175.328 0.091 0.000 1.220 343 H CA 0.007 56.110 56.048 0.091 0.000 1.386 343 H CB 1.096 30.933 29.762 0.125 0.000 1.510 343 H HN 0.604 nan 8.280 nan 0.000 0.591 344 T N -1.497 113.205 114.554 0.247 0.000 2.813 344 T HA 0.045 4.395 4.350 0.000 0.000 0.297 344 T C 1.206 175.996 174.700 0.149 0.000 1.036 344 T CA -0.644 61.545 62.100 0.149 0.000 1.044 344 T CB 0.853 69.784 68.868 0.105 0.000 0.993 344 T HN 0.564 nan 8.240 nan 0.000 0.535 345 E N 0.577 120.843 120.200 0.110 0.000 2.110 345 E HA -0.167 4.183 4.350 0.000 0.000 0.193 345 E C 2.050 178.699 176.600 0.082 0.000 0.988 345 E CA 1.340 57.804 56.400 0.106 0.000 0.804 345 E CB -0.088 29.665 29.700 0.087 0.000 0.745 345 E HN 0.715 nan 8.360 nan 0.000 0.458 346 E N 0.185 120.406 120.200 0.035 0.000 2.077 346 E HA -0.128 4.222 4.350 0.000 0.000 0.193 346 E C 2.119 178.679 176.600 -0.067 0.000 0.989 346 E CA 1.369 57.731 56.400 -0.064 0.000 0.800 346 E CB -0.422 29.133 29.700 -0.242 0.000 0.746 346 E HN 0.101 nan 8.360 nan 0.000 0.452 347 T N 1.071 115.645 114.554 0.033 0.000 2.746 347 T HA -0.129 4.221 4.350 0.000 0.000 0.267 347 T C 1.133 175.926 174.700 0.155 0.000 1.039 347 T CA 1.455 63.632 62.100 0.128 0.000 1.142 347 T CB -0.340 68.653 68.868 0.210 0.000 0.866 347 T HN 0.105 nan 8.240 nan 0.000 0.444 348 D N 1.146 121.650 120.400 0.174 0.000 2.178 348 D HA -0.001 4.639 4.640 0.000 0.000 0.201 348 D C 2.238 178.643 176.300 0.176 0.000 0.980 348 D CA 1.059 55.216 54.000 0.263 0.000 0.842 348 D CB -0.300 40.677 40.800 0.296 0.000 0.948 348 D HN 0.415 nan 8.370 nan 0.000 0.472 349 A N 0.327 123.204 122.820 0.095 0.000 1.929 349 A HA -0.072 4.248 4.320 0.000 0.000 0.216 349 A C 2.448 180.038 177.584 0.010 0.000 1.176 349 A CA 0.756 52.824 52.037 0.052 0.000 0.628 349 A CB -0.463 18.573 19.000 0.059 0.000 0.816 349 A HN 0.139 nan 8.150 nan 0.000 0.444 350 V N -1.616 118.266 119.914 -0.053 0.000 2.548 350 V HA -0.078 4.043 4.120 0.000 0.000 0.249 350 V C 0.432 176.259 176.094 -0.444 0.000 1.055 350 V CA 1.049 63.191 62.300 -0.262 0.000 1.065 350 V CB -0.694 30.884 31.823 -0.409 0.000 0.681 350 V HN 0.491 nan 8.190 nan 0.000 0.462 351 F N 0.303 120.267 119.950 0.024 0.000 2.389 351 F HA 0.449 4.976 4.527 0.000 0.000 0.327 351 F C -2.453 173.438 175.800 0.152 0.000 1.204 351 F CA -3.103 54.925 58.000 0.047 0.000 1.209 351 F CB 0.151 39.110 39.000 -0.068 0.000 1.460 351 F HN 0.027 nan 8.300 nan 0.000 0.537 352 P HA 0.003 nan 4.420 nan 0.000 0.262 352 P C -0.594 176.790 177.300 0.141 0.000 1.182 352 P CA 0.718 63.864 63.100 0.076 0.000 0.761 352 P CB 0.333 32.061 31.700 0.047 0.000 0.795 353 H N 0.865 119.927 119.070 -0.014 0.000 2.980 353 H HA 0.324 4.880 4.556 0.000 0.000 0.367 353 H C -0.373 174.916 175.328 -0.065 0.000 1.206 353 H CA -0.946 55.071 56.048 -0.051 0.000 1.126 353 H CB 1.293 30.878 29.762 -0.294 0.000 1.838 353 H HN 0.277 nan 8.280 nan 0.000 0.552 354 D N 0.230 120.728 120.400 0.165 0.000 2.340 354 D HA 0.004 4.644 4.640 0.000 0.000 0.217 354 D C 0.206 176.740 176.300 0.389 0.000 1.081 354 D CA -0.312 53.812 54.000 0.207 0.000 0.842 354 D CB -0.481 40.474 40.800 0.259 0.000 0.934 354 D HN 0.451 nan 8.370 nan 0.000 0.511 355 Y N -0.175 120.379 120.300 0.423 0.000 2.354 355 Y HA 0.617 5.167 4.550 0.000 0.000 0.322 355 Y C -0.379 175.827 175.900 0.509 0.000 1.253 355 Y CA -1.978 56.326 58.100 0.340 0.000 1.272 355 Y CB 0.477 38.993 38.460 0.094 0.000 1.255 355 Y HN 0.044 nan 8.280 nan 0.000 0.500 356 W N 2.386 123.936 121.300 0.417 0.000 3.118 356 W HA 0.668 5.328 4.660 -0.000 0.000 0.328 356 W C -2.694 174.067 176.519 0.405 0.000 1.239 356 W CA -1.955 55.599 57.345 0.348 0.000 1.176 356 W CB 0.872 30.448 29.460 0.192 0.000 1.433 356 W HN 0.614 nan 8.180 nan 0.000 0.562 357 F N 2.768 122.921 119.950 0.338 0.000 2.443 357 F HA 0.662 5.189 4.527 0.000 0.000 0.335 357 F C -0.584 175.397 175.800 0.302 0.000 1.104 357 F CA -0.949 57.158 58.000 0.179 0.000 1.013 357 F CB 1.653 40.770 39.000 0.195 0.000 1.136 357 F HN 0.585 nan 8.300 nan 0.000 0.470 358 E N 4.479 124.375 120.200 -0.506 0.000 2.343 358 E HA 0.235 4.585 4.350 0.000 0.000 0.286 358 E C -1.017 175.305 176.600 -0.465 0.000 0.915 358 E CA -0.833 55.373 56.400 -0.323 0.000 0.784 358 E CB 1.275 31.052 29.700 0.128 0.000 1.251 358 E HN 0.537 nan 8.360 nan 0.000 0.407 359 K N 3.109 123.239 120.400 -0.449 0.000 3.451 359 K HA -0.247 4.073 4.320 0.000 0.000 0.273 359 K C 0.418 176.811 176.600 -0.344 0.000 0.944 359 K CA 1.629 57.745 56.287 -0.286 0.000 0.734 359 K CB -1.836 30.601 32.500 -0.105 0.000 1.437 359 K HN 1.022 nan 8.250 nan 0.000 0.454 360 G N -0.647 107.800 108.800 -0.588 0.000 2.162 360 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 360 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 360 G C -0.208 174.564 174.900 -0.214 0.000 0.976 360 G CA 0.673 45.569 45.100 -0.340 0.000 0.655 360 G HN 0.555 nan 8.290 nan 0.000 0.533 361 E N -0.875 119.087 120.200 -0.397 0.000 2.317 361 E HA 0.684 5.034 4.350 0.000 0.000 0.270 361 E C -0.344 175.981 176.600 -0.458 0.000 0.885 361 E CA -0.935 55.221 56.400 -0.407 0.000 0.760 361 E CB 2.074 31.408 29.700 -0.611 0.000 1.227 361 E HN 0.159 nan 8.360 nan 0.000 0.434 362 L N 2.103 123.011 121.223 -0.525 0.000 2.334 362 L HA 0.558 4.899 4.340 0.000 0.000 0.275 362 L C -1.026 175.273 176.870 -0.952 0.000 1.036 362 L CA -0.627 53.911 54.840 -0.504 0.000 0.807 362 L CB 0.686 42.456 42.059 -0.481 0.000 1.231 362 L HN 0.463 nan 8.230 nan 0.000 0.438 363 F N 1.341 120.857 119.950 -0.722 0.000 2.547 363 F HA 0.433 4.960 4.527 -0.000 0.000 0.316 363 F C -0.065 175.279 175.800 -0.760 0.000 1.121 363 F CA -0.696 56.740 58.000 -0.939 0.000 0.911 363 F CB 1.973 39.957 39.000 -1.694 0.000 1.179 363 F HN 0.004 nan 8.300 nan 0.000 0.443 364 V N 2.890 122.598 119.914 -0.344 0.000 2.644 364 V HA 0.780 4.900 4.120 0.000 0.000 0.295 364 V C 0.372 176.497 176.094 0.052 0.000 1.053 364 V CA -0.116 62.081 62.300 -0.171 0.000 0.987 364 V CB 1.450 33.034 31.823 -0.399 0.000 1.006 364 V HN 0.858 nan 8.190 nan 0.000 0.472 365 G N 3.366 112.334 108.800 0.281 0.000 2.563 365 G HA2 0.340 4.300 3.960 0.000 0.000 0.283 365 G HA3 0.340 4.300 3.960 0.000 0.000 0.283 365 G C 0.144 175.281 174.900 0.395 0.000 1.309 365 G CA -0.229 45.127 45.100 0.427 0.000 1.022 365 G HN 0.702 nan 8.290 nan 0.000 0.501 366 E N -0.234 120.167 120.200 0.336 0.000 2.476 366 E HA 0.084 4.434 4.350 0.000 0.000 0.196 366 E C 0.578 177.302 176.600 0.206 0.000 1.029 366 E CA 0.026 56.601 56.400 0.291 0.000 0.896 366 E CB 0.048 29.881 29.700 0.222 0.000 1.012 366 E HN 0.279 nan 8.360 nan 0.000 0.475 367 T N 3.802 118.487 114.554 0.219 0.000 2.902 367 T HA 0.111 4.461 4.350 0.000 0.000 0.301 367 T C -2.399 172.369 174.700 0.114 0.000 1.012 367 T CA -0.894 61.297 62.100 0.151 0.000 1.151 367 T CB 0.581 69.548 68.868 0.166 0.000 0.946 367 T HN -0.079 nan 8.240 nan 0.000 0.542 368 P HA 0.337 nan 4.420 nan 0.000 0.265 368 P C 0.702 177.978 177.300 -0.041 0.000 1.193 368 P CA 0.917 64.007 63.100 -0.015 0.000 0.765 368 P CB 0.327 32.007 31.700 -0.032 0.000 0.823 369 G N 3.045 111.791 108.800 -0.090 0.000 2.500 369 G HA2 -0.166 3.794 3.960 0.000 0.000 0.209 369 G HA3 -0.166 3.794 3.960 0.000 0.000 0.209 369 G C 0.149 174.965 174.900 -0.139 0.000 1.283 369 G CA 0.082 45.089 45.100 -0.155 0.000 0.960 369 G HN 0.677 nan 8.290 nan 0.000 0.528 370 H N -0.117 118.960 119.070 0.012 0.000 2.539 370 H HA 0.467 5.023 4.556 0.000 0.000 0.267 370 H C 1.994 177.541 175.328 0.365 0.000 0.982 370 H CA 0.871 56.953 56.048 0.056 0.000 1.146 370 H CB -0.103 29.754 29.762 0.158 0.000 1.382 370 H HN 2.371 nan 8.280 nan 0.000 0.577 371 G N -0.223 108.856 108.800 0.465 0.000 2.179 371 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 371 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 371 G C -0.083 175.081 174.900 0.440 0.000 0.977 371 G CA 0.360 45.722 45.100 0.436 0.000 0.641 371 G HN 0.457 nan 8.290 nan 0.000 0.533 372 V N 0.171 120.450 119.914 0.609 0.000 2.769 372 V HA 0.856 4.976 4.120 0.000 0.000 0.312 372 V C -0.078 176.296 176.094 0.467 0.000 1.058 372 V CA -0.614 61.967 62.300 0.469 0.000 0.952 372 V CB 2.020 34.035 31.823 0.321 0.000 1.019 372 V HN 0.286 nan 8.190 nan 0.000 0.445 373 D N 0.880 121.506 120.400 0.376 0.000 2.652 373 D HA 0.558 5.198 4.640 0.000 0.000 0.285 373 D C -1.527 174.962 176.300 0.315 0.000 1.173 373 D CA -0.454 53.756 54.000 0.350 0.000 0.981 373 D CB 2.721 43.687 40.800 0.276 0.000 1.440 373 D HN 0.541 nan 8.370 nan 0.000 0.485 374 I N 1.017 121.714 120.570 0.212 0.000 2.499 374 I HA 0.237 4.407 4.170 0.000 0.000 0.288 374 I C -1.267 174.829 176.117 -0.035 0.000 1.048 374 I CA -0.615 60.705 61.300 0.033 0.000 1.062 374 I CB 1.715 39.743 38.000 0.048 0.000 1.238 374 I HN 0.119 nan 8.210 nan 0.000 0.426 375 D N 7.068 127.405 120.400 -0.105 0.000 2.422 375 D HA 0.094 4.734 4.640 0.000 0.000 0.227 375 D C 0.897 177.151 176.300 -0.077 0.000 1.190 375 D CA 0.176 54.140 54.000 -0.060 0.000 0.905 375 D CB 0.917 41.691 40.800 -0.044 0.000 1.034 375 D HN 0.598 nan 8.370 nan 0.000 0.507 376 E N 2.218 122.383 120.200 -0.058 0.000 2.118 376 E HA -0.217 4.133 4.350 0.000 0.000 0.195 376 E C 1.374 177.956 176.600 -0.029 0.000 0.992 376 E CA 0.779 57.150 56.400 -0.047 0.000 0.804 376 E CB 0.290 29.962 29.700 -0.047 0.000 0.741 376 E HN 0.635 nan 8.360 nan 0.000 0.458 377 E N 0.670 120.855 120.200 -0.025 0.000 2.077 377 E HA -0.207 4.143 4.350 0.000 0.000 0.193 377 E C 2.132 178.722 176.600 -0.016 0.000 0.989 377 E CA 0.663 57.052 56.400 -0.019 0.000 0.800 377 E CB 0.052 29.742 29.700 -0.016 0.000 0.746 377 E HN 0.095 nan 8.360 nan 0.000 0.452 378 L N 0.678 121.899 121.223 -0.003 0.000 2.109 378 L HA 0.009 4.349 4.340 0.000 0.000 0.207 378 L C 2.219 179.145 176.870 0.093 0.000 1.086 378 L CA 1.961 56.822 54.840 0.035 0.000 0.760 378 L CB -0.655 41.442 42.059 0.064 0.000 0.910 378 L HN 0.156 nan 8.230 nan 0.000 0.437 379 A N -0.346 122.504 122.820 0.051 0.000 1.940 379 A HA -0.129 4.191 4.320 0.000 0.000 0.219 379 A C 2.372 180.025 177.584 0.116 0.000 1.176 379 A CA 1.615 53.707 52.037 0.091 0.000 0.631 379 A CB -1.090 17.890 19.000 -0.034 0.000 0.814 379 A HN 0.540 nan 8.150 nan 0.000 0.446 380 A N -0.506 122.335 122.820 0.035 0.000 2.172 380 A HA -0.060 4.260 4.320 0.000 0.000 0.216 380 A C 1.875 179.434 177.584 -0.041 0.000 1.154 380 A CA 1.406 53.449 52.037 0.011 0.000 0.701 380 A CB -0.340 18.656 19.000 -0.008 0.000 0.789 380 A HN 0.568 nan 8.150 nan 0.000 0.465 381 K N -1.416 118.902 120.400 -0.136 0.000 2.426 381 K HA 0.057 4.377 4.320 0.000 0.000 0.193 381 K C -0.929 175.363 176.600 -0.513 0.000 1.028 381 K CA 0.338 56.413 56.287 -0.354 0.000 1.047 381 K CB 0.112 32.303 32.500 -0.516 0.000 0.821 381 K HN 0.584 nan 8.250 nan 0.000 0.513 382 Y N 1.876 122.194 120.300 0.029 0.000 2.686 382 Y HA 0.227 4.777 4.550 0.000 0.000 0.331 382 Y C -2.353 173.580 175.900 0.055 0.000 0.996 382 Y CA -3.325 54.799 58.100 0.040 0.000 1.293 382 Y CB 0.640 39.132 38.460 0.054 0.000 1.092 382 Y HN -0.040 nan 8.280 nan 0.000 0.524 383 P HA -0.070 nan 4.420 nan 0.000 0.271 383 P C -0.363 177.028 177.300 0.151 0.000 1.216 383 P CA -0.110 63.070 63.100 0.133 0.000 0.776 383 P CB 1.060 32.810 31.700 0.083 0.000 0.881 384 Y N 3.146 123.478 120.300 0.053 0.000 2.805 384 Y HA 0.024 4.574 4.550 0.000 0.000 0.337 384 Y C 0.506 176.413 175.900 0.012 0.000 1.252 384 Y CA 0.705 58.823 58.100 0.030 0.000 1.515 384 Y CB 0.440 38.913 38.460 0.021 0.000 1.305 384 Y HN 0.352 nan 8.280 nan 0.000 0.600 385 K N 8.079 128.002 120.400 -0.794 0.000 2.601 385 K HA 0.416 4.736 4.320 0.000 0.000 0.249 385 K C -3.053 173.065 176.600 -0.803 0.000 0.966 385 K CA -2.128 53.813 56.287 -0.577 0.000 0.827 385 K CB 1.623 33.965 32.500 -0.263 0.000 1.178 385 K HN 0.354 nan 8.250 nan 0.000 0.437 386 P HA 0.002 nan 4.420 nan 0.000 0.262 386 P C -1.536 175.569 177.300 -0.325 0.000 1.182 386 P CA 0.165 63.014 63.100 -0.419 0.000 0.761 386 P CB 0.860 32.479 31.700 -0.136 0.000 0.795 387 A N 3.594 126.182 122.820 -0.386 0.000 2.465 387 A HA 0.609 4.929 4.320 0.000 0.000 0.292 387 A C -1.679 175.733 177.584 -0.287 0.000 1.041 387 A CA -0.449 51.447 52.037 -0.235 0.000 0.718 387 A CB 0.806 19.686 19.000 -0.200 0.000 1.266 387 A HN 0.380 nan 8.150 nan 0.000 0.403 388 Y N 1.182 121.423 120.300 -0.097 0.000 2.487 388 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 388 Y C 0.440 176.237 175.900 -0.172 0.000 1.076 388 Y CA -0.682 57.353 58.100 -0.107 0.000 1.115 388 Y CB 1.621 40.022 38.460 -0.098 0.000 1.235 388 Y HN 0.608 nan 8.280 nan 0.000 0.468 389 L N 3.913 125.118 121.223 -0.029 0.000 2.436 389 L HA 0.338 4.678 4.340 0.000 0.000 0.265 389 L C -2.156 174.448 176.870 -0.443 0.000 1.168 389 L CA -1.757 52.901 54.840 -0.302 0.000 0.815 389 L CB 0.619 42.519 42.059 -0.264 0.000 1.109 389 L HN 0.379 nan 8.230 nan 0.000 0.462 390 P HA 0.169 nan 4.420 nan 0.000 0.274 390 P C -1.219 175.685 177.300 -0.660 0.000 1.256 390 P CA -0.361 62.293 63.100 -0.743 0.000 0.795 390 P CB 0.855 32.030 31.700 -0.875 0.000 1.038 391 V N -3.049 116.687 119.914 -0.297 0.000 2.960 391 V HA 0.937 5.057 4.120 0.000 0.000 0.315 391 V C -0.711 175.435 176.094 0.087 0.000 1.087 391 V CA -1.380 60.886 62.300 -0.056 0.000 0.982 391 V CB 1.458 33.268 31.823 -0.022 0.000 1.039 391 V HN 0.631 nan 8.190 nan 0.000 0.437 392 A N 3.268 126.231 122.820 0.238 0.000 2.350 392 A HA 0.944 5.264 4.320 0.000 0.000 0.324 392 A C -0.248 177.503 177.584 0.279 0.000 1.118 392 A CA -0.941 51.277 52.037 0.301 0.000 0.783 392 A CB 1.473 20.708 19.000 0.391 0.000 1.236 392 A HN 0.930 nan 8.150 nan 0.000 0.457 393 R N 1.404 122.045 120.500 0.235 0.000 2.686 393 R HA 0.548 4.888 4.340 0.000 0.000 0.283 393 R C -0.789 175.596 176.300 0.142 0.000 0.978 393 R CA -0.734 55.480 56.100 0.190 0.000 0.897 393 R CB 1.827 32.196 30.300 0.115 0.000 1.192 393 R HN 0.715 nan 8.270 nan 0.000 0.457 394 L N 1.758 123.017 121.223 0.061 0.000 2.475 394 L HA 0.089 4.429 4.340 0.000 0.000 0.250 394 L C 1.644 178.492 176.870 -0.037 0.000 1.224 394 L CA 0.040 54.843 54.840 -0.062 0.000 0.821 394 L CB 0.389 42.316 42.059 -0.220 0.000 1.141 394 L HN 0.675 nan 8.230 nan 0.000 0.494 395 E N 0.578 120.731 120.200 -0.078 0.000 2.209 395 E HA -0.226 4.124 4.350 0.000 0.000 0.196 395 E C 0.894 177.470 176.600 -0.042 0.000 0.993 395 E CA 1.406 57.770 56.400 -0.059 0.000 0.819 395 E CB -0.110 29.539 29.700 -0.086 0.000 0.745 395 E HN 0.695 nan 8.360 nan 0.000 0.477 396 D N -0.866 119.506 120.400 -0.046 0.000 2.340 396 D HA 0.022 4.662 4.640 0.000 0.000 0.220 396 D C 1.286 177.582 176.300 -0.007 0.000 1.039 396 D CA 0.757 54.740 54.000 -0.028 0.000 0.866 396 D CB 0.442 41.223 40.800 -0.032 0.000 0.913 396 D HN 0.221 nan 8.370 nan 0.000 0.523 397 G N -0.495 108.307 108.800 0.003 0.000 2.195 397 G HA2 -0.244 3.716 3.960 0.000 0.000 0.224 397 G HA3 -0.244 3.716 3.960 0.000 0.000 0.224 397 G C 0.384 175.314 174.900 0.050 0.000 0.990 397 G CA 0.070 45.185 45.100 0.025 0.000 0.639 397 G HN 0.407 nan 8.290 nan 0.000 0.514 398 T N 3.733 118.318 114.554 0.050 0.000 2.871 398 T HA 0.391 4.741 4.350 0.000 0.000 0.296 398 T C 0.978 175.789 174.700 0.186 0.000 0.998 398 T CA 0.200 62.362 62.100 0.104 0.000 1.162 398 T CB 0.602 69.523 68.868 0.088 0.000 0.947 398 T HN 0.191 nan 8.240 nan 0.000 0.536 399 M N 3.702 123.418 119.600 0.193 0.000 2.269 399 M HA 0.119 4.599 4.480 0.000 0.000 0.350 399 M C 0.045 176.574 176.300 0.383 0.000 1.429 399 M CA 0.400 55.830 55.300 0.216 0.000 1.063 399 M CB 0.011 32.692 32.600 0.136 0.000 1.841 399 M HN 0.724 nan 8.290 nan 0.000 0.455 400 W N 3.322 124.661 121.300 0.065 0.000 3.459 400 W HA 0.341 5.001 4.660 0.000 0.000 0.340 400 W C -0.607 175.941 176.519 0.049 0.000 1.275 400 W CA -0.653 56.727 57.345 0.058 0.000 0.985 400 W CB 1.542 31.048 29.460 0.077 0.000 1.745 400 W HN 0.408 nan 8.180 nan 0.000 0.627 401 N N 2.061 120.564 118.700 -0.329 0.000 2.457 401 N HA 0.083 4.824 4.740 0.000 0.000 0.250 401 N C -0.609 174.904 175.510 0.004 0.000 0.982 401 N CA -0.260 52.652 53.050 -0.230 0.000 0.941 401 N CB 1.036 39.258 38.487 -0.443 0.000 1.120 401 N HN 0.331 nan 8.380 nan 0.000 0.505 402 W N 0.000 121.289 121.300 -0.019 0.000 2.388 402 W HA 0.000 4.660 4.660 0.000 0.000 0.303 402 W CA 0.000 57.350 57.345 0.008 0.000 1.226 402 W CB 0.000 29.464 29.460 0.006 0.000 1.126 402 W HN 0.000 nan 8.180 nan 0.000 0.535