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 2qjn_1_D 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 XXASLPSVTG 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 K N 0.953 121.343 120.400 -0.017 0.000 2.512 2 K HA 0.758 5.078 4.320 0.001 0.000 0.263 2 K C -1.619 174.975 176.600 -0.011 0.000 0.966 2 K CA -0.931 55.345 56.287 -0.019 0.000 0.851 2 K CB 2.533 35.022 32.500 -0.019 0.000 1.395 2 K HN 0.777 nan 8.250 nan 0.000 0.440 3 I N 2.665 123.227 120.570 -0.014 0.000 2.471 3 I HA -0.014 4.157 4.170 0.001 0.000 0.286 3 I C 1.111 177.228 176.117 0.000 0.000 1.079 3 I CA -0.137 61.162 61.300 -0.002 0.000 1.398 3 I CB 1.310 39.306 38.000 -0.007 0.000 1.403 3 I HN 0.961 nan 8.210 nan 0.000 0.530 4 T N 1.968 116.528 114.554 0.010 0.000 3.015 4 T HA 0.498 4.849 4.350 0.001 0.000 0.250 4 T C 0.386 175.092 174.700 0.009 0.000 1.057 4 T CA 0.031 62.136 62.100 0.008 0.000 1.066 4 T CB 0.498 69.373 68.868 0.013 0.000 0.959 4 T HN 0.664 nan 8.240 nan 0.000 0.488 5 A N 0.148 122.977 122.820 0.015 0.000 2.594 5 A HA 0.801 5.121 4.320 0.001 0.000 0.296 5 A C -1.447 176.151 177.584 0.023 0.000 1.061 5 A CA -0.568 51.478 52.037 0.014 0.000 0.689 5 A CB 0.846 19.851 19.000 0.008 0.000 1.280 5 A HN 0.916 nan 8.150 nan 0.000 0.406 6 A N 2.106 124.941 122.820 0.024 0.000 2.702 6 A HA 0.668 4.988 4.320 0.001 0.000 0.305 6 A C -0.248 177.356 177.584 0.034 0.000 1.213 6 A CA -0.435 51.625 52.037 0.038 0.000 0.745 6 A CB 0.420 19.447 19.000 0.045 0.000 1.161 6 A HN 0.705 nan 8.150 nan 0.000 0.445 7 R N 0.805 121.322 120.500 0.029 0.000 2.428 7 R HA 0.595 4.936 4.340 0.001 0.000 0.294 7 R C -0.847 175.477 176.300 0.040 0.000 1.000 7 R CA -0.643 55.471 56.100 0.023 0.000 0.960 7 R CB 2.076 32.378 30.300 0.004 0.000 1.076 7 R HN 0.358 nan 8.270 nan 0.000 0.475 8 V N 5.073 125.011 119.914 0.039 0.000 2.394 8 V HA 0.370 4.491 4.120 0.001 0.000 0.282 8 V C 0.118 176.243 176.094 0.051 0.000 1.031 8 V CA -0.486 61.847 62.300 0.055 0.000 0.881 8 V CB 1.309 33.162 31.823 0.050 0.000 0.982 8 V HN 0.588 nan 8.190 nan 0.000 0.451 9 I N 6.101 126.717 120.570 0.077 0.000 2.378 9 I HA 0.522 4.692 4.170 0.001 0.000 0.291 9 I C -0.508 175.682 176.117 0.120 0.000 0.992 9 I CA -0.363 60.985 61.300 0.080 0.000 1.154 9 I CB 1.765 39.810 38.000 0.076 0.000 1.315 9 I HN 0.419 nan 8.210 nan 0.000 0.448 10 I N 4.781 125.415 120.570 0.107 0.000 2.441 10 I HA 0.563 4.734 4.170 0.001 0.000 0.295 10 I C -0.062 176.166 176.117 0.184 0.000 0.994 10 I CA -0.354 61.033 61.300 0.145 0.000 1.144 10 I CB 2.180 40.224 38.000 0.073 0.000 1.314 10 I HN 0.504 nan 8.210 nan 0.000 0.445 11 T N 3.781 118.488 114.554 0.256 0.000 2.885 11 T HA 0.305 4.655 4.350 0.001 0.000 0.322 11 T C -1.701 173.164 174.700 0.274 0.000 1.387 11 T CA -0.399 61.858 62.100 0.263 0.000 1.041 11 T CB 1.594 70.605 68.868 0.238 0.000 1.287 11 T HN 0.736 nan 8.240 nan 0.000 0.491 12 C N 6.541 125.980 119.300 0.231 0.000 3.414 12 C HA 0.559 5.020 4.460 0.001 0.000 0.208 12 C C -2.352 172.666 174.990 0.046 0.000 1.422 12 C CA -1.505 57.577 59.018 0.106 0.000 1.437 12 C CB -0.018 27.744 27.740 0.037 0.000 1.850 12 C HN 0.648 nan 8.230 nan 0.000 0.481 13 P HA 0.306 nan 4.420 nan 0.000 0.220 13 P C 0.904 178.102 177.300 -0.171 0.000 1.806 13 P CA 1.304 64.137 63.100 -0.444 0.000 0.976 13 P CB -0.162 31.251 31.700 -0.478 0.000 1.952 14 G N 1.346 110.083 108.800 -0.104 0.000 2.481 14 G HA2 -0.155 3.805 3.960 0.001 0.000 0.200 14 G HA3 -0.155 3.805 3.960 0.001 0.000 0.200 14 G C 0.076 174.925 174.900 -0.084 0.000 1.012 14 G CA -0.060 45.009 45.100 -0.051 0.000 0.676 14 G HN 0.706 nan 8.290 nan 0.000 0.488 15 R N -0.669 119.733 120.500 -0.163 0.000 2.728 15 R HA 0.541 4.882 4.340 0.001 0.000 0.274 15 R C -1.354 174.666 176.300 -0.466 0.000 1.032 15 R CA -0.913 55.008 56.100 -0.299 0.000 0.866 15 R CB -0.082 30.017 30.300 -0.334 0.000 1.263 15 R HN 0.027 nan 8.270 nan 0.000 0.475 16 N N 0.683 119.147 118.700 -0.393 0.000 2.513 16 N HA 0.270 5.011 4.740 0.001 0.000 0.268 16 N C -1.182 174.075 175.510 -0.422 0.000 1.180 16 N CA 0.488 53.392 53.050 -0.244 0.000 0.948 16 N CB 0.241 38.715 38.487 -0.022 0.000 1.083 16 N HN 0.283 nan 8.380 nan 0.000 0.455 17 F N 0.055 120.113 119.950 0.180 0.000 2.569 17 F HA 0.369 4.897 4.527 0.001 0.000 0.312 17 F C -0.153 175.762 175.800 0.191 0.000 1.109 17 F CA -0.888 57.214 58.000 0.170 0.000 0.919 17 F CB 1.485 40.621 39.000 0.227 0.000 1.211 17 F HN -0.010 nan 8.300 nan 0.000 0.446 18 V N 2.210 122.332 119.914 0.347 0.000 2.448 18 V HA 0.692 4.812 4.120 0.001 0.000 0.295 18 V C -0.450 175.778 176.094 0.224 0.000 1.025 18 V CA -0.499 61.943 62.300 0.236 0.000 0.859 18 V CB 1.986 33.901 31.823 0.152 0.000 0.988 18 V HN 0.830 nan 8.190 nan 0.000 0.431 19 T N 5.521 120.207 114.554 0.220 0.000 2.876 19 T HA 0.642 4.992 4.350 0.001 0.000 0.289 19 T C -0.951 173.843 174.700 0.158 0.000 1.014 19 T CA -0.413 61.812 62.100 0.208 0.000 0.986 19 T CB 1.849 70.900 68.868 0.304 0.000 1.021 19 T HN 0.436 nan 8.240 nan 0.000 0.458 20 L N 2.735 124.048 121.223 0.149 0.000 2.296 20 L HA 0.674 5.015 4.340 0.001 0.000 0.286 20 L C -0.408 176.542 176.870 0.132 0.000 1.023 20 L CA -0.396 54.520 54.840 0.127 0.000 0.812 20 L CB 1.087 43.222 42.059 0.127 0.000 1.223 20 L HN 0.538 nan 8.230 nan 0.000 0.421 21 K N 5.959 126.416 120.400 0.095 0.000 2.394 21 K HA 0.532 4.853 4.320 0.001 0.000 0.260 21 K C -1.337 175.308 176.600 0.074 0.000 0.967 21 K CA -0.441 55.894 56.287 0.080 0.000 0.855 21 K CB 0.860 33.357 32.500 -0.005 0.000 1.101 21 K HN 0.688 nan 8.250 nan 0.000 0.433 22 I N 4.349 124.988 120.570 0.114 0.000 2.312 22 I HA 0.177 4.348 4.170 0.001 0.000 0.290 22 I C -0.068 176.122 176.117 0.122 0.000 1.008 22 I CA -0.482 60.877 61.300 0.098 0.000 1.226 22 I CB 1.396 39.452 38.000 0.094 0.000 1.371 22 I HN 0.568 nan 8.210 nan 0.000 0.468 23 E N 4.420 124.672 120.200 0.085 0.000 2.222 23 E HA 0.504 4.854 4.350 0.001 0.000 0.272 23 E C -0.319 176.323 176.600 0.071 0.000 0.982 23 E CA -0.644 55.817 56.400 0.102 0.000 0.842 23 E CB 2.079 31.813 29.700 0.058 0.000 1.144 23 E HN 0.629 nan 8.360 nan 0.000 0.397 24 T N -2.168 112.429 114.554 0.073 0.000 2.888 24 T HA 0.210 4.561 4.350 0.001 0.000 0.288 24 T C 0.193 174.911 174.700 0.032 0.000 1.063 24 T CA -0.867 61.256 62.100 0.038 0.000 1.010 24 T CB 1.181 70.064 68.868 0.025 0.000 1.214 24 T HN 0.464 nan 8.240 nan 0.000 0.533 25 D N -0.946 119.463 120.400 0.016 0.000 2.325 25 D HA 0.103 4.744 4.640 0.001 0.000 0.225 25 D C 0.984 177.289 176.300 0.009 0.000 1.096 25 D CA 0.038 54.045 54.000 0.012 0.000 0.844 25 D CB 0.162 40.964 40.800 0.004 0.000 0.925 25 D HN 0.443 nan 8.370 nan 0.000 0.513 26 Q N -0.424 119.381 119.800 0.009 0.000 2.172 26 Q HA 0.378 4.718 4.340 0.001 0.000 0.217 26 Q C 1.342 177.345 176.000 0.005 0.000 0.832 26 Q CA 0.399 56.203 55.803 0.001 0.000 1.010 26 Q CB 0.360 29.092 28.738 -0.009 0.000 1.133 26 Q HN 0.269 nan 8.270 nan 0.000 0.489 27 G N -0.439 108.375 108.800 0.023 0.000 2.708 27 G HA2 -0.334 3.627 3.960 0.001 0.000 0.229 27 G HA3 -0.334 3.627 3.960 0.001 0.000 0.229 27 G C 0.258 175.187 174.900 0.048 0.000 1.236 27 G CA 0.220 45.342 45.100 0.037 0.000 0.749 27 G HN 0.487 nan 8.290 nan 0.000 0.515 28 V N 2.549 122.459 119.914 -0.006 0.000 2.872 28 V HA 0.536 4.657 4.120 0.001 0.000 0.307 28 V C 0.300 176.403 176.094 0.014 0.000 1.072 28 V CA 0.704 62.960 62.300 -0.074 0.000 1.148 28 V CB 0.468 32.234 31.823 -0.094 0.000 0.954 28 V HN 1.363 nan 8.190 nan 0.000 0.490 29 Y N 3.356 123.655 120.300 -0.001 0.000 2.638 29 Y HA 0.941 5.492 4.550 0.001 0.000 0.339 29 Y C -0.160 175.744 175.900 0.007 0.000 1.084 29 Y CA -1.024 57.082 58.100 0.009 0.000 1.068 29 Y CB 1.499 39.972 38.460 0.021 0.000 1.294 29 Y HN 0.838 nan 8.280 nan 0.000 0.480 30 G N 0.915 109.913 108.800 0.330 0.000 2.660 30 G HA2 0.654 4.615 3.960 0.001 0.000 0.294 30 G HA3 0.654 4.615 3.960 0.001 0.000 0.294 30 G C -1.779 173.301 174.900 0.301 0.000 1.369 30 G CA -1.022 44.214 45.100 0.227 0.000 0.912 30 G HN 1.156 nan 8.290 nan 0.000 0.479 31 I N -1.230 119.540 120.570 0.334 0.000 2.785 31 I HA 0.976 5.147 4.170 0.001 0.000 0.302 31 I C 0.001 176.340 176.117 0.369 0.000 1.069 31 I CA -1.249 60.253 61.300 0.336 0.000 1.045 31 I CB 2.641 40.850 38.000 0.348 0.000 1.236 31 I HN 0.766 nan 8.210 nan 0.000 0.429 32 G N 2.031 110.979 108.800 0.246 0.000 2.659 32 G HA2 0.417 4.377 3.960 0.001 0.000 0.296 32 G HA3 0.417 4.377 3.960 0.001 0.000 0.296 32 G C -2.102 172.873 174.900 0.126 0.000 1.369 32 G CA -0.422 44.792 45.100 0.189 0.000 0.937 32 G HN 0.719 nan 8.290 nan 0.000 0.485 33 D N 0.048 120.488 120.400 0.067 0.000 2.302 33 D HA 0.566 5.206 4.640 0.001 0.000 0.248 33 D C 0.641 176.992 176.300 0.085 0.000 1.094 33 D CA 0.192 54.218 54.000 0.042 0.000 0.897 33 D CB 1.707 42.487 40.800 -0.033 0.000 1.200 33 D HN 0.507 nan 8.370 nan 0.000 0.429 34 A N 2.429 125.311 122.820 0.104 0.000 2.630 34 A HA 0.197 4.518 4.320 0.001 0.000 0.287 34 A C 0.354 178.004 177.584 0.109 0.000 1.040 34 A CA -0.375 51.723 52.037 0.102 0.000 0.971 34 A CB -0.079 18.984 19.000 0.106 0.000 1.241 34 A HN 0.459 nan 8.150 nan 0.000 0.558 35 T N 1.215 115.850 114.554 0.136 0.000 2.817 35 T HA 0.344 4.694 4.350 0.001 0.000 0.295 35 T C -0.462 174.312 174.700 0.123 0.000 0.958 35 T CA 0.652 62.845 62.100 0.156 0.000 1.157 35 T CB 0.669 69.687 68.868 0.251 0.000 0.898 35 T HN 0.301 nan 8.240 nan 0.000 0.536 36 L N 5.027 126.308 121.223 0.096 0.000 2.384 36 L HA 0.414 4.754 4.340 0.001 0.000 0.261 36 L C -0.142 176.770 176.870 0.070 0.000 1.024 36 L CA -0.748 54.141 54.840 0.081 0.000 0.899 36 L CB 0.695 42.788 42.059 0.057 0.000 1.243 36 L HN 0.428 nan 8.230 nan 0.000 0.449 37 N N 3.387 122.135 118.700 0.080 0.000 2.301 37 N HA 0.195 4.935 4.740 0.001 0.000 0.267 37 N C 1.345 176.873 175.510 0.031 0.000 1.304 37 N CA 1.762 54.843 53.050 0.053 0.000 0.851 37 N CB 0.555 39.094 38.487 0.086 0.000 1.070 37 N HN 0.908 nan 8.380 nan 0.000 0.483 38 G N 3.551 112.337 108.800 -0.024 0.000 2.205 38 G HA2 -0.253 3.708 3.960 0.001 0.000 0.261 38 G HA3 -0.253 3.708 3.960 0.001 0.000 0.261 38 G C 0.592 175.459 174.900 -0.055 0.000 0.980 38 G CA 0.205 45.264 45.100 -0.069 0.000 0.632 38 G HN 0.623 nan 8.290 nan 0.000 0.533 39 R N -0.330 120.169 120.500 -0.002 0.000 2.582 39 R HA 0.276 4.616 4.340 0.001 0.000 0.453 39 R C 1.243 177.557 176.300 0.025 0.000 0.969 39 R CA 0.377 56.488 56.100 0.018 0.000 1.113 39 R CB 0.218 30.542 30.300 0.040 0.000 1.507 39 R HN 0.394 nan 8.270 nan 0.000 0.587 40 E N 0.988 121.208 120.200 0.033 0.000 2.086 40 E HA -0.165 4.186 4.350 0.001 0.000 0.200 40 E C 1.618 178.215 176.600 -0.006 0.000 1.012 40 E CA 1.366 57.791 56.400 0.042 0.000 0.812 40 E CB -0.131 29.630 29.700 0.101 0.000 0.743 40 E HN 0.234 nan 8.360 nan 0.000 0.453 41 L N 0.889 122.077 121.223 -0.059 0.000 2.362 41 L HA -0.118 4.223 4.340 0.001 0.000 0.219 41 L C 2.325 179.188 176.870 -0.013 0.000 1.134 41 L CA 1.084 55.865 54.840 -0.097 0.000 0.807 41 L CB -0.672 41.288 42.059 -0.165 0.000 0.927 41 L HN 0.223 nan 8.230 nan 0.000 0.447 42 S N -0.644 115.069 115.700 0.023 0.000 2.383 42 S HA -0.112 4.359 4.470 0.001 0.000 0.227 42 S C 1.873 176.538 174.600 0.108 0.000 1.026 42 S CA 0.981 59.219 58.200 0.064 0.000 0.981 42 S CB -0.670 62.565 63.200 0.059 0.000 0.818 42 S HN 0.189 nan 8.310 nan 0.000 0.472 43 V N 1.764 121.724 119.914 0.077 0.000 2.453 43 V HA -0.082 4.039 4.120 0.001 0.000 0.247 43 V C 2.647 178.819 176.094 0.130 0.000 1.048 43 V CA 1.290 63.649 62.300 0.098 0.000 1.049 43 V CB -0.873 30.983 31.823 0.055 0.000 0.672 43 V HN 0.424 nan 8.190 nan 0.000 0.457 44 V N 0.650 120.607 119.914 0.072 0.000 2.287 44 V HA -0.303 3.818 4.120 0.001 0.000 0.248 44 V C 2.734 178.867 176.094 0.065 0.000 1.053 44 V CA 2.302 64.632 62.300 0.050 0.000 1.027 44 V CB -1.111 30.701 31.823 -0.019 0.000 0.646 44 V HN 0.568 nan 8.190 nan 0.000 0.447 45 A N -1.476 121.387 122.820 0.071 0.000 1.898 45 A HA -0.232 4.088 4.320 0.001 0.000 0.216 45 A C 2.136 179.800 177.584 0.134 0.000 1.181 45 A CA 1.783 53.858 52.037 0.063 0.000 0.620 45 A CB -0.767 18.272 19.000 0.065 0.000 0.819 45 A HN 0.608 nan 8.150 nan 0.000 0.442 46 Y N 0.283 120.649 120.300 0.111 0.000 2.128 46 Y HA -0.222 4.329 4.550 0.001 0.000 0.284 46 Y C 2.050 178.038 175.900 0.146 0.000 1.154 46 Y CA 2.136 60.342 58.100 0.176 0.000 1.149 46 Y CB -0.148 38.374 38.460 0.103 0.000 0.976 46 Y HN 0.243 nan 8.280 nan 0.000 0.505 47 L N -0.634 120.762 121.223 0.289 0.000 2.034 47 L HA -0.195 4.146 4.340 0.001 0.000 0.203 47 L C 2.611 179.528 176.870 0.078 0.000 1.074 47 L CA 1.636 56.590 54.840 0.191 0.000 0.748 47 L CB -0.671 41.489 42.059 0.167 0.000 0.905 47 L HN 0.196 nan 8.230 nan 0.000 0.439 48 Q N -0.231 119.593 119.800 0.041 0.000 2.084 48 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 48 Q C 1.946 177.897 176.000 -0.083 0.000 0.978 48 Q CA 1.536 57.332 55.803 -0.012 0.000 0.844 48 Q CB 0.257 28.986 28.738 -0.015 0.000 0.898 48 Q HN 0.372 nan 8.270 nan 0.000 0.426 49 E N -1.150 118.945 120.200 -0.175 0.000 2.250 49 E HA -0.056 4.295 4.350 0.001 0.000 0.192 49 E C 1.545 177.805 176.600 -0.566 0.000 0.986 49 E CA 0.787 56.950 56.400 -0.395 0.000 0.849 49 E CB 0.244 29.607 29.700 -0.562 0.000 0.797 49 E HN 0.537 nan 8.360 nan 0.000 0.482 50 H N -0.822 118.193 119.070 -0.091 0.000 2.274 50 H HA 0.191 4.748 4.556 0.001 0.000 0.271 50 H C 2.281 177.565 175.328 -0.072 0.000 0.945 50 H CA 0.521 56.492 56.048 -0.129 0.000 1.200 50 H CB 0.082 29.666 29.762 -0.296 0.000 1.456 50 H HN -0.102 nan 8.280 nan 0.000 0.536 51 V N 1.962 121.919 119.914 0.072 0.000 2.270 51 V HA -0.167 3.954 4.120 0.001 0.000 0.245 51 V C 2.889 179.041 176.094 0.097 0.000 1.043 51 V CA 1.735 64.103 62.300 0.114 0.000 1.014 51 V CB -1.122 30.810 31.823 0.181 0.000 0.645 51 V HN 0.427 nan 8.190 nan 0.000 0.447 52 A N 0.846 123.710 122.820 0.072 0.000 1.896 52 A HA -0.230 4.091 4.320 0.001 0.000 0.220 52 A C 0.615 178.219 177.584 0.033 0.000 1.206 52 A CA 2.688 54.755 52.037 0.050 0.000 0.647 52 A CB -2.162 16.858 19.000 0.034 0.000 0.828 52 A HN 0.544 nan 8.150 nan 0.000 0.455 53 P HA -0.094 nan 4.420 nan 0.000 0.219 53 P C 1.316 178.634 177.300 0.030 0.000 1.146 53 P CA 1.285 64.394 63.100 0.016 0.000 0.808 53 P CB -0.249 31.453 31.700 0.004 0.000 0.779 54 C N -1.894 117.442 119.300 0.061 0.000 2.468 54 C HA 0.070 4.531 4.460 0.001 0.000 0.277 54 C C 2.518 177.500 174.990 -0.012 0.000 1.400 54 C CA 0.317 59.381 59.018 0.077 0.000 1.770 54 C CB -1.670 26.207 27.740 0.229 0.000 1.905 54 C HN 0.206 nan 8.230 nan 0.000 0.519 55 L N 0.585 121.807 121.223 -0.001 0.000 2.240 55 L HA 0.044 4.385 4.340 0.001 0.000 0.211 55 L C 0.718 177.563 176.870 -0.040 0.000 1.106 55 L CA 0.472 55.289 54.840 -0.037 0.000 0.793 55 L CB -0.442 41.621 42.059 0.006 0.000 0.927 55 L HN 0.214 nan 8.230 nan 0.000 0.446 56 I N 1.466 122.024 120.570 -0.020 0.000 2.742 56 I HA -0.003 4.168 4.170 0.001 0.000 0.287 56 I C 1.479 177.578 176.117 -0.030 0.000 1.186 56 I CA 1.193 62.482 61.300 -0.017 0.000 1.417 56 I CB -0.515 37.481 38.000 -0.008 0.000 1.377 56 I HN 0.404 nan 8.210 nan 0.000 0.556 57 G N 5.599 114.382 108.800 -0.029 0.000 2.213 57 G HA2 -0.248 3.713 3.960 0.001 0.000 0.236 57 G HA3 -0.248 3.713 3.960 0.001 0.000 0.236 57 G C 0.422 175.292 174.900 -0.049 0.000 0.991 57 G CA -0.236 44.844 45.100 -0.033 0.000 0.629 57 G HN 0.480 nan 8.290 nan 0.000 0.517 58 M N 0.934 120.494 119.600 -0.068 0.000 2.228 58 M HA 0.334 4.814 4.480 0.001 0.000 0.326 58 M C 0.034 176.295 176.300 -0.064 0.000 1.122 58 M CA -0.327 54.920 55.300 -0.089 0.000 1.161 58 M CB 0.524 33.042 32.600 -0.136 0.000 1.437 58 M HN 0.130 nan 8.290 nan 0.000 0.465 59 D N 3.460 123.822 120.400 -0.064 0.000 2.352 59 D HA 0.152 4.792 4.640 0.001 0.000 0.245 59 D C -1.632 174.632 176.300 -0.060 0.000 1.224 59 D CA -2.033 51.935 54.000 -0.053 0.000 0.879 59 D CB 0.905 41.676 40.800 -0.049 0.000 1.057 59 D HN 0.237 nan 8.370 nan 0.000 0.491 60 P HA -0.105 nan 4.420 nan 0.000 0.228 60 P C 0.875 178.117 177.300 -0.096 0.000 1.151 60 P CA 0.536 63.599 63.100 -0.062 0.000 0.770 60 P CB 0.370 32.046 31.700 -0.041 0.000 0.786 61 R N -0.056 120.389 120.500 -0.092 0.000 2.236 61 R HA 0.073 4.414 4.340 0.001 0.000 0.208 61 R C 1.277 177.495 176.300 -0.138 0.000 1.036 61 R CA 0.354 56.383 56.100 -0.118 0.000 1.001 61 R CB -0.185 30.064 30.300 -0.085 0.000 0.896 61 R HN 0.197 nan 8.270 nan 0.000 0.464 62 R N 1.436 121.873 120.500 -0.104 0.000 4.138 62 R HA 0.163 4.503 4.340 0.001 0.000 0.206 62 R C 0.843 177.090 176.300 -0.088 0.000 1.667 62 R CA -0.133 55.917 56.100 -0.084 0.000 1.481 62 R CB -0.015 30.258 30.300 -0.047 0.000 1.388 62 R HN 0.205 nan 8.270 nan 0.000 0.776 63 I N 0.505 120.965 120.570 -0.183 0.000 2.127 63 I HA -0.325 3.846 4.170 0.001 0.000 0.241 63 I C 2.405 178.518 176.117 -0.005 0.000 1.075 63 I CA 1.404 62.582 61.300 -0.204 0.000 1.334 63 I CB -0.104 37.532 38.000 -0.606 0.000 1.040 63 I HN 0.364 nan 8.210 nan 0.000 0.405 64 E N 1.397 121.595 120.200 -0.004 0.000 2.058 64 E HA -0.294 4.056 4.350 0.001 0.000 0.194 64 E C 1.681 178.396 176.600 0.192 0.000 0.997 64 E CA 2.012 58.474 56.400 0.104 0.000 0.801 64 E CB -0.227 29.505 29.700 0.053 0.000 0.746 64 E HN 0.430 nan 8.360 nan 0.000 0.450 65 D N -0.615 119.858 120.400 0.122 0.000 2.104 65 D HA -0.144 4.496 4.640 0.001 0.000 0.194 65 D C 1.918 178.338 176.300 0.200 0.000 0.994 65 D CA 1.708 55.795 54.000 0.146 0.000 0.830 65 D CB -0.147 40.698 40.800 0.075 0.000 0.959 65 D HN 0.310 nan 8.370 nan 0.000 0.452 66 I N -0.685 119.973 120.570 0.147 0.000 2.286 66 I HA -0.165 4.006 4.170 0.001 0.000 0.248 66 I C 1.975 178.250 176.117 0.264 0.000 1.115 66 I CA 0.709 62.100 61.300 0.151 0.000 1.392 66 I CB -0.339 37.697 38.000 0.060 0.000 1.065 66 I HN 0.285 nan 8.210 nan 0.000 0.418 67 W N 1.754 123.130 121.300 0.127 0.000 2.335 67 W HA -0.246 4.415 4.660 0.001 0.000 0.311 67 W C 2.691 179.336 176.519 0.209 0.000 1.213 67 W CA 1.390 58.829 57.345 0.157 0.000 1.274 67 W CB -0.042 29.493 29.460 0.126 0.000 1.148 67 W HN 0.064 nan 8.180 nan 0.000 0.498 68 Q N -0.836 119.321 119.800 0.596 0.000 2.124 68 Q HA -0.264 4.077 4.340 0.001 0.000 0.202 68 Q C 1.941 178.115 176.000 0.290 0.000 0.977 68 Q CA 1.871 57.970 55.803 0.493 0.000 0.850 68 Q CB -1.354 27.626 28.738 0.404 0.000 0.901 68 Q HN 0.597 nan 8.270 nan 0.000 0.429 69 Y N 0.990 121.372 120.300 0.137 0.000 2.145 69 Y HA -0.217 4.333 4.550 0.001 0.000 0.286 69 Y C 2.166 178.082 175.900 0.027 0.000 1.145 69 Y CA 1.352 59.496 58.100 0.072 0.000 1.148 69 Y CB 0.004 38.501 38.460 0.061 0.000 0.981 69 Y HN -0.144 nan 8.280 nan 0.000 0.507 70 V N -0.556 119.460 119.914 0.169 0.000 2.488 70 V HA -0.227 3.893 4.120 0.001 0.000 0.246 70 V C 1.887 177.918 176.094 -0.104 0.000 1.046 70 V CA 1.845 64.166 62.300 0.036 0.000 1.053 70 V CB -0.956 30.907 31.823 0.067 0.000 0.679 70 V HN 0.548 nan 8.190 nan 0.000 0.458 71 Y N 1.587 121.687 120.300 -0.334 0.000 2.130 71 Y HA -0.154 4.396 4.550 0.001 0.000 0.287 71 Y C 2.726 178.521 175.900 -0.176 0.000 1.124 71 Y CA 1.740 59.602 58.100 -0.396 0.000 1.118 71 Y CB -0.178 37.831 38.460 -0.752 0.000 0.994 71 Y HN 0.055 nan 8.280 nan 0.000 0.497 72 R N -0.543 119.886 120.500 -0.119 0.000 2.073 72 R HA -0.032 4.309 4.340 0.001 0.000 0.229 72 R C 2.549 178.720 176.300 -0.214 0.000 1.120 72 R CA 1.033 57.034 56.100 -0.164 0.000 0.967 72 R CB -0.973 29.347 30.300 0.033 0.000 0.862 72 R HN 0.489 nan 8.270 nan 0.000 0.436 73 G N 1.061 109.714 108.800 -0.246 0.000 2.479 73 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 73 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 73 G C 1.497 176.259 174.900 -0.230 0.000 1.115 73 G CA 0.734 45.636 45.100 -0.330 0.000 0.757 73 G HN 0.397 nan 8.290 nan 0.000 0.560 74 A N -1.190 121.522 122.820 -0.181 0.000 2.067 74 A HA 0.158 4.479 4.320 0.001 0.000 0.219 74 A C 1.495 179.028 177.584 -0.085 0.000 1.158 74 A CA 1.688 53.683 52.037 -0.070 0.000 0.661 74 A CB -0.330 18.682 19.000 0.021 0.000 0.801 74 A HN 0.905 nan 8.150 nan 0.000 0.452 75 Y N -3.161 116.916 120.300 -0.372 0.000 2.760 75 Y HA -0.326 4.225 4.550 0.001 0.000 0.484 75 Y C -0.201 175.364 175.900 -0.558 0.000 1.172 75 Y CA 1.799 59.564 58.100 -0.557 0.000 2.808 75 Y CB -1.592 36.377 38.460 -0.819 0.000 0.948 75 Y HN 0.421 nan 8.280 nan 0.000 0.551 76 W N 4.930 126.151 121.300 -0.133 0.000 2.416 76 W HA 0.568 5.229 4.660 0.001 0.000 0.318 76 W C 0.432 176.825 176.519 -0.209 0.000 1.150 76 W CA -0.459 56.781 57.345 -0.175 0.000 1.392 76 W CB 0.314 29.745 29.460 -0.049 0.000 1.311 76 W HN -0.060 nan 8.180 nan 0.000 0.436 77 R N 2.776 123.190 120.500 -0.144 0.000 2.549 77 R HA 0.735 5.076 4.340 0.001 0.000 0.267 77 R C 0.325 176.579 176.300 -0.076 0.000 1.045 77 R CA -0.961 54.986 56.100 -0.256 0.000 1.115 77 R CB 0.818 30.848 30.300 -0.450 0.000 1.121 77 R HN 0.514 nan 8.270 nan 0.000 0.543 78 R N -0.680 119.813 120.500 -0.011 0.000 3.917 78 R HA -0.151 4.190 4.340 0.001 0.000 0.464 78 R C -0.274 176.053 176.300 0.045 0.000 0.241 78 R CA 0.662 56.832 56.100 0.117 0.000 1.459 78 R CB -1.298 29.091 30.300 0.149 0.000 1.084 78 R HN 1.095 nan 8.270 nan 0.000 0.525 79 G N -1.346 107.486 108.800 0.053 0.000 2.674 79 G HA2 0.013 3.974 3.960 0.001 0.000 0.686 79 G HA3 0.013 3.974 3.960 0.001 0.000 0.686 79 G C -2.456 172.444 174.900 0.000 0.000 1.195 79 G CA -0.520 44.590 45.100 0.017 0.000 0.776 79 G HN 0.374 nan 8.290 nan 0.000 0.654 80 P HA -0.059 nan 4.420 nan 0.000 0.215 80 P C 2.184 179.460 177.300 -0.040 0.000 1.157 80 P CA 1.764 64.868 63.100 0.008 0.000 0.868 80 P CB 0.161 31.873 31.700 0.021 0.000 0.788 81 V N -0.590 119.275 119.914 -0.082 0.000 2.270 81 V HA -0.235 3.886 4.120 0.001 0.000 0.245 81 V C 2.344 178.204 176.094 -0.389 0.000 1.043 81 V CA 2.626 64.826 62.300 -0.167 0.000 1.014 81 V CB -1.944 29.803 31.823 -0.127 0.000 0.645 81 V HN 0.163 nan 8.190 nan 0.000 0.447 82 T N 0.381 114.660 114.554 -0.459 0.000 2.635 82 T HA -0.246 4.105 4.350 0.001 0.000 0.267 82 T C 1.918 176.424 174.700 -0.324 0.000 1.040 82 T CA 1.935 63.674 62.100 -0.602 0.000 1.156 82 T CB -0.344 68.373 68.868 -0.252 0.000 0.863 82 T HN 0.194 nan 8.240 nan 0.000 0.430 83 M N 0.449 119.966 119.600 -0.139 0.000 2.296 83 M HA 0.109 4.589 4.480 0.001 0.000 0.265 83 M C 2.276 178.566 176.300 -0.017 0.000 1.064 83 M CA 1.130 56.407 55.300 -0.039 0.000 1.109 83 M CB -1.051 31.574 32.600 0.041 0.000 1.396 83 M HN 0.040 nan 8.290 nan 0.000 0.430 84 R N 0.657 121.132 120.500 -0.042 0.000 2.075 84 R HA 0.035 4.376 4.340 0.001 0.000 0.232 84 R C 2.276 178.580 176.300 0.006 0.000 1.126 84 R CA 1.729 57.831 56.100 0.005 0.000 0.963 84 R CB -0.756 29.546 30.300 0.002 0.000 0.858 84 R HN 0.384 nan 8.270 nan 0.000 0.435 85 A N 0.299 123.080 122.820 -0.065 0.000 1.877 85 A HA -0.116 4.205 4.320 0.001 0.000 0.216 85 A C 2.188 179.802 177.584 0.049 0.000 1.186 85 A CA 1.473 53.516 52.037 0.010 0.000 0.620 85 A CB -0.589 18.408 19.000 -0.005 0.000 0.822 85 A HN 0.287 nan 8.150 nan 0.000 0.443 86 I N -0.207 120.358 120.570 -0.008 0.000 2.226 86 I HA -0.290 3.881 4.170 0.001 0.000 0.245 86 I C 2.953 179.121 176.117 0.085 0.000 1.100 86 I CA 1.039 62.322 61.300 -0.028 0.000 1.374 86 I CB -0.368 37.510 38.000 -0.203 0.000 1.057 86 I HN 0.373 nan 8.210 nan 0.000 0.413 87 A N 0.811 123.701 122.820 0.117 0.000 1.902 87 A HA -0.155 4.166 4.320 0.001 0.000 0.217 87 A C 2.560 180.249 177.584 0.175 0.000 1.181 87 A CA 1.824 53.969 52.037 0.180 0.000 0.623 87 A CB -0.761 18.325 19.000 0.144 0.000 0.818 87 A HN 0.432 nan 8.150 nan 0.000 0.443 88 A N -0.593 122.310 122.820 0.138 0.000 1.902 88 A HA 0.004 4.325 4.320 0.001 0.000 0.217 88 A C 2.235 179.918 177.584 0.164 0.000 1.181 88 A CA 1.801 53.924 52.037 0.143 0.000 0.623 88 A CB -0.890 18.185 19.000 0.125 0.000 0.818 88 A HN 0.379 nan 8.150 nan 0.000 0.443 89 V N 0.296 120.302 119.914 0.154 0.000 2.307 89 V HA -0.251 3.869 4.120 0.001 0.000 0.245 89 V C 2.324 178.529 176.094 0.184 0.000 1.045 89 V CA 2.481 64.871 62.300 0.150 0.000 1.024 89 V CB -0.808 31.091 31.823 0.127 0.000 0.651 89 V HN 0.707 nan 8.190 nan 0.000 0.449 90 D N -0.553 119.997 120.400 0.250 0.000 2.117 90 D HA -0.197 4.444 4.640 0.001 0.000 0.197 90 D C 2.219 178.759 176.300 0.400 0.000 0.987 90 D CA 1.597 55.809 54.000 0.353 0.000 0.829 90 D CB -0.117 40.994 40.800 0.519 0.000 0.961 90 D HN 0.315 nan 8.370 nan 0.000 0.460 91 M N -0.113 119.695 119.600 0.346 0.000 2.117 91 M HA -0.133 4.348 4.480 0.001 0.000 0.262 91 M C 2.319 178.837 176.300 0.364 0.000 1.065 91 M CA 1.515 57.031 55.300 0.361 0.000 1.114 91 M CB -0.221 32.529 32.600 0.251 0.000 1.361 91 M HN 0.127 nan 8.290 nan 0.000 0.408 92 A N 0.343 123.327 122.820 0.274 0.000 1.933 92 A HA -0.118 4.203 4.320 0.001 0.000 0.218 92 A C 2.056 179.729 177.584 0.149 0.000 1.175 92 A CA 1.324 53.496 52.037 0.226 0.000 0.628 92 A CB -0.849 18.262 19.000 0.186 0.000 0.814 92 A HN 0.463 nan 8.150 nan 0.000 0.444 93 L N -2.908 118.380 121.223 0.108 0.000 2.109 93 L HA -0.169 4.172 4.340 0.001 0.000 0.207 93 L C 2.557 179.384 176.870 -0.072 0.000 1.086 93 L CA 1.086 55.911 54.840 -0.025 0.000 0.760 93 L CB -0.501 41.493 42.059 -0.108 0.000 0.910 93 L HN 0.592 nan 8.230 nan 0.000 0.437 94 W N 0.589 121.924 121.300 0.060 0.000 2.402 94 W HA -0.194 4.467 4.660 0.001 0.000 0.286 94 W C 2.375 178.877 176.519 -0.028 0.000 1.221 94 W CA 0.979 58.336 57.345 0.020 0.000 1.257 94 W CB -0.142 29.343 29.460 0.043 0.000 1.120 94 W HN 0.209 nan 8.180 nan 0.000 0.551 95 D N 0.474 120.986 120.400 0.187 0.000 2.097 95 D HA -0.192 4.448 4.640 0.001 0.000 0.195 95 D C 1.897 178.150 176.300 -0.078 0.000 0.989 95 D CA 1.628 55.585 54.000 -0.072 0.000 0.827 95 D CB -0.380 40.288 40.800 -0.219 0.000 0.966 95 D HN 0.092 nan 8.370 nan 0.000 0.456 96 I N 0.090 120.638 120.570 -0.036 0.000 2.226 96 I HA -0.243 3.928 4.170 0.001 0.000 0.245 96 I C 2.537 178.616 176.117 -0.063 0.000 1.100 96 I CA 1.070 62.335 61.300 -0.059 0.000 1.374 96 I CB -0.253 37.724 38.000 -0.038 0.000 1.057 96 I HN 0.041 nan 8.210 nan 0.000 0.413 97 K N 1.149 121.516 120.400 -0.055 0.000 2.057 97 K HA -0.185 4.136 4.320 0.001 0.000 0.207 97 K C 2.195 178.787 176.600 -0.013 0.000 1.049 97 K CA 1.499 57.753 56.287 -0.055 0.000 0.931 97 K CB -0.110 32.325 32.500 -0.108 0.000 0.714 97 K HN 0.298 nan 8.250 nan 0.000 0.440 98 A N 1.334 124.163 122.820 0.016 0.000 1.902 98 A HA -0.165 4.156 4.320 0.001 0.000 0.217 98 A C 1.876 179.425 177.584 -0.058 0.000 1.181 98 A CA 1.585 53.610 52.037 -0.020 0.000 0.623 98 A CB -0.324 18.647 19.000 -0.049 0.000 0.818 98 A HN 0.293 nan 8.150 nan 0.000 0.443 99 K N -0.892 119.461 120.400 -0.078 0.000 2.057 99 K HA -0.057 4.263 4.320 0.001 0.000 0.207 99 K C 2.019 178.575 176.600 -0.073 0.000 1.049 99 K CA 1.698 57.930 56.287 -0.092 0.000 0.931 99 K CB -0.275 32.144 32.500 -0.135 0.000 0.714 99 K HN 0.496 nan 8.250 nan 0.000 0.440 100 M N -0.016 119.545 119.600 -0.065 0.000 2.296 100 M HA -0.085 4.395 4.480 0.001 0.000 0.265 100 M C 2.083 178.357 176.300 -0.043 0.000 1.064 100 M CA 1.153 56.421 55.300 -0.053 0.000 1.109 100 M CB -0.025 32.544 32.600 -0.052 0.000 1.396 100 M HN 0.154 nan 8.290 nan 0.000 0.430 101 A N -0.227 122.569 122.820 -0.040 0.000 2.178 101 A HA 0.349 4.670 4.320 0.001 0.000 0.211 101 A C 1.611 179.173 177.584 -0.037 0.000 1.157 101 A CA 0.739 52.756 52.037 -0.034 0.000 0.780 101 A CB -0.699 18.284 19.000 -0.028 0.000 0.828 101 A HN 0.601 nan 8.150 nan 0.000 0.476 102 G N -1.061 107.714 108.800 -0.042 0.000 2.221 102 G HA2 -0.252 3.709 3.960 0.001 0.000 0.265 102 G HA3 -0.252 3.709 3.960 0.001 0.000 0.265 102 G C -0.055 174.820 174.900 -0.042 0.000 1.041 102 G CA 0.835 45.912 45.100 -0.038 0.000 0.807 102 G HN 0.480 nan 8.290 nan 0.000 0.502 103 M N 0.088 119.653 119.600 -0.059 0.000 2.550 103 M HA 0.481 4.961 4.480 0.001 0.000 0.292 103 M C -2.534 173.698 176.300 -0.114 0.000 1.221 103 M CA -2.297 52.950 55.300 -0.088 0.000 0.873 103 M CB 2.991 35.522 32.600 -0.114 0.000 1.727 103 M HN -0.076 nan 8.290 nan 0.000 0.459 104 P HA 0.044 nan 4.420 nan 0.000 0.275 104 P C 0.422 177.545 177.300 -0.296 0.000 1.228 104 P CA -0.373 62.666 63.100 -0.101 0.000 0.786 104 P CB 0.993 32.733 31.700 0.067 0.000 0.927 105 L N 4.646 125.593 121.223 -0.460 0.000 2.021 105 L HA -0.261 4.080 4.340 0.001 0.000 0.215 105 L C 2.571 179.315 176.870 -0.210 0.000 1.074 105 L CA 2.173 56.768 54.840 -0.408 0.000 0.760 105 L CB -2.093 39.617 42.059 -0.582 0.000 0.889 105 L HN 0.480 nan 8.230 nan 0.000 0.433 106 Y N -1.391 118.990 120.300 0.136 0.000 2.298 106 Y HA -0.232 4.319 4.550 0.001 0.000 0.287 106 Y C 2.200 178.118 175.900 0.031 0.000 1.164 106 Y CA 1.474 59.668 58.100 0.157 0.000 1.229 106 Y CB -1.232 37.401 38.460 0.289 0.000 0.977 106 Y HN 0.301 nan 8.280 nan 0.000 0.538 107 Q N 0.428 119.906 119.800 -0.537 0.000 2.119 107 Q HA -0.084 4.257 4.340 0.001 0.000 0.201 107 Q C 2.167 178.069 176.000 -0.163 0.000 0.972 107 Q CA 1.381 56.993 55.803 -0.319 0.000 0.847 107 Q CB -0.324 28.184 28.738 -0.384 0.000 0.903 107 Q HN 0.541 nan 8.270 nan 0.000 0.433 108 L N 0.029 121.147 121.223 -0.175 0.000 2.156 108 L HA -0.105 4.236 4.340 0.001 0.000 0.208 108 L C 2.215 178.942 176.870 -0.238 0.000 1.095 108 L CA 1.060 55.828 54.840 -0.120 0.000 0.770 108 L CB -0.613 41.443 42.059 -0.005 0.000 0.914 108 L HN 0.124 nan 8.230 nan 0.000 0.439 109 L N -1.057 119.917 121.223 -0.415 0.000 2.376 109 L HA 0.059 4.400 4.340 0.001 0.000 0.219 109 L C 1.475 177.793 176.870 -0.920 0.000 1.133 109 L CA 0.982 55.326 54.840 -0.826 0.000 0.816 109 L CB -0.438 40.992 42.059 -1.047 0.000 0.933 109 L HN 0.531 nan 8.230 nan 0.000 0.449 110 G N -1.508 107.054 108.800 -0.396 0.000 2.559 110 G HA2 0.191 4.151 3.960 0.001 0.000 0.202 110 G HA3 0.191 4.151 3.960 0.001 0.000 0.202 110 G C 0.446 175.461 174.900 0.193 0.000 0.992 110 G CA -0.340 44.716 45.100 -0.075 0.000 0.764 110 G HN 0.654 nan 8.290 nan 0.000 0.525 111 G N -0.566 108.366 108.800 0.220 0.000 2.712 111 G HA2 0.191 4.152 3.960 0.001 0.000 0.683 111 G HA3 0.191 4.152 3.960 0.001 0.000 0.683 111 G C -0.229 174.933 174.900 0.436 0.000 1.320 111 G CA 0.210 45.516 45.100 0.344 0.000 0.847 111 G HN 1.072 nan 8.290 nan 0.000 0.553 112 R N 0.027 120.723 120.500 0.327 0.000 2.401 112 R HA 0.527 4.867 4.340 0.001 0.000 0.299 112 R C 0.956 177.260 176.300 0.007 0.000 1.064 112 R CA 0.438 56.566 56.100 0.047 0.000 1.000 112 R CB 0.286 30.549 30.300 -0.061 0.000 0.973 112 R HN 0.445 nan 8.270 nan 0.000 0.438 113 S N 4.015 119.663 115.700 -0.087 0.000 2.512 113 S HA 0.121 4.591 4.470 0.001 0.000 0.216 113 S C -0.255 174.262 174.600 -0.139 0.000 1.006 113 S CA -0.215 57.912 58.200 -0.121 0.000 0.915 113 S CB 0.239 63.307 63.200 -0.219 0.000 0.824 113 S HN 0.756 nan 8.310 nan 0.000 0.497 114 R N -0.164 120.228 120.500 -0.181 0.000 2.733 114 R HA 0.467 4.808 4.340 0.001 0.000 0.272 114 R C -1.170 175.017 176.300 -0.188 0.000 1.029 114 R CA -0.738 55.256 56.100 -0.177 0.000 0.888 114 R CB 0.404 30.566 30.300 -0.230 0.000 1.251 114 R HN -0.193 nan 8.270 nan 0.000 0.464 115 D N 0.567 120.888 120.400 -0.132 0.000 2.306 115 D HA 0.070 4.710 4.640 0.001 0.000 0.239 115 D C 0.825 177.045 176.300 -0.134 0.000 1.105 115 D CA 1.117 55.086 54.000 -0.053 0.000 0.950 115 D CB -0.483 40.348 40.800 0.053 0.000 1.036 115 D HN 0.589 nan 8.370 nan 0.000 0.428 116 G N 0.341 109.004 108.800 -0.228 0.000 2.504 116 G HA2 0.466 4.426 3.960 0.001 0.000 0.288 116 G HA3 0.466 4.426 3.960 0.001 0.000 0.288 116 G C -0.297 174.187 174.900 -0.692 0.000 1.182 116 G CA -0.338 44.276 45.100 -0.809 0.000 0.894 116 G HN 0.073 nan 8.290 nan 0.000 0.521 117 I N 1.745 121.816 120.570 -0.833 0.000 2.359 117 I HA 0.206 4.377 4.170 0.001 0.000 0.284 117 I C 0.474 176.399 176.117 -0.322 0.000 1.018 117 I CA -0.695 60.229 61.300 -0.627 0.000 1.173 117 I CB 1.077 38.699 38.000 -0.630 0.000 1.326 117 I HN 0.520 nan 8.210 nan 0.000 0.462 118 M N 8.011 127.594 119.600 -0.028 0.000 2.252 118 M HA 0.290 4.771 4.480 0.001 0.000 0.348 118 M C -0.334 176.004 176.300 0.064 0.000 1.334 118 M CA 0.270 55.581 55.300 0.019 0.000 1.071 118 M CB 0.559 33.206 32.600 0.079 0.000 1.763 118 M HN 0.493 nan 8.290 nan 0.000 0.452 119 V N 3.490 123.410 119.914 0.010 0.000 3.164 119 V HA 0.801 4.922 4.120 0.001 0.000 0.313 119 V C -1.482 174.677 176.094 0.108 0.000 1.188 119 V CA -0.856 61.466 62.300 0.036 0.000 1.058 119 V CB 1.786 33.660 31.823 0.085 0.000 1.110 119 V HN 0.900 nan 8.190 nan 0.000 0.453 120 Y N -0.628 119.690 120.300 0.030 0.000 2.512 120 Y HA 0.979 5.529 4.550 0.001 0.000 0.348 120 Y C 0.008 175.923 175.900 0.026 0.000 0.990 120 Y CA -0.594 57.482 58.100 -0.040 0.000 1.033 120 Y CB 1.415 39.651 38.460 -0.375 0.000 1.259 120 Y HN 1.041 nan 8.280 nan 0.000 0.461 121 G N 0.648 109.473 108.800 0.041 0.000 2.552 121 G HA2 0.480 4.441 3.960 0.001 0.000 0.318 121 G HA3 0.480 4.441 3.960 0.001 0.000 0.318 121 G C -1.843 172.664 174.900 -0.656 0.000 1.240 121 G CA -1.058 43.824 45.100 -0.364 0.000 1.002 121 G HN 0.762 nan 8.290 nan 0.000 0.493 122 H N -0.421 118.228 119.070 -0.702 0.000 2.638 122 H HA 0.577 5.134 4.556 0.001 0.000 0.303 122 H C 0.236 175.269 175.328 -0.490 0.000 1.034 122 H CA -0.212 55.581 56.048 -0.425 0.000 1.225 122 H CB 1.281 30.959 29.762 -0.141 0.000 1.394 122 H HN 0.609 nan 8.280 nan 0.000 0.477 123 A N 4.384 126.979 122.820 -0.374 0.000 2.260 123 A HA 0.397 4.717 4.320 0.001 0.000 0.312 123 A C -0.260 177.323 177.584 -0.000 0.000 1.321 123 A CA -0.752 51.211 52.037 -0.124 0.000 0.928 123 A CB 0.004 18.920 19.000 -0.139 0.000 1.158 123 A HN 0.700 nan 8.150 nan 0.000 0.542 124 N N 1.139 119.881 118.700 0.069 0.000 2.335 124 N HA 0.755 5.496 4.740 0.001 0.000 0.304 124 N C -0.248 175.304 175.510 0.069 0.000 1.135 124 N CA -0.206 52.888 53.050 0.074 0.000 0.817 124 N CB 2.386 40.927 38.487 0.089 0.000 1.294 124 N HN 0.792 nan 8.380 nan 0.000 0.497 125 G N -1.187 107.653 108.800 0.067 0.000 2.720 125 G HA2 0.274 4.235 3.960 0.001 0.000 0.295 125 G HA3 0.274 4.235 3.960 0.001 0.000 0.295 125 G C 0.374 175.316 174.900 0.069 0.000 1.437 125 G CA -0.507 44.629 45.100 0.059 0.000 0.886 125 G HN 0.404 nan 8.290 nan 0.000 0.509 126 S N -0.774 114.959 115.700 0.057 0.000 2.453 126 S HA 0.111 4.582 4.470 0.001 0.000 0.231 126 S C 0.586 175.224 174.600 0.063 0.000 1.005 126 S CA 1.532 59.763 58.200 0.052 0.000 0.949 126 S CB -0.359 62.860 63.200 0.032 0.000 0.774 126 S HN 0.914 nan 8.310 nan 0.000 0.510 127 D N -1.383 119.070 120.400 0.088 0.000 2.643 127 D HA 0.423 5.064 4.640 0.001 0.000 0.283 127 D C 0.675 177.057 176.300 0.137 0.000 1.242 127 D CA -0.867 53.228 54.000 0.159 0.000 0.863 127 D CB -0.068 40.809 40.800 0.127 0.000 1.382 127 D HN -0.026 nan 8.370 nan 0.000 0.444 128 I N 0.289 120.954 120.570 0.158 0.000 2.118 128 I HA -0.291 3.880 4.170 0.001 0.000 0.241 128 I C 2.525 178.619 176.117 -0.040 0.000 1.070 128 I CA 2.116 63.395 61.300 -0.035 0.000 1.327 128 I CB -0.564 37.325 38.000 -0.185 0.000 1.034 128 I HN 0.625 nan 8.210 nan 0.000 0.405 129 A N 0.175 122.988 122.820 -0.012 0.000 1.892 129 A HA -0.324 3.996 4.320 0.001 0.000 0.218 129 A C 2.319 179.901 177.584 -0.003 0.000 1.188 129 A CA 2.356 54.382 52.037 -0.019 0.000 0.631 129 A CB -0.805 18.192 19.000 -0.006 0.000 0.822 129 A HN 0.550 nan 8.150 nan 0.000 0.447 130 E N -1.210 118.999 120.200 0.014 0.000 2.106 130 E HA -0.137 4.214 4.350 0.001 0.000 0.192 130 E C 1.975 178.590 176.600 0.026 0.000 0.984 130 E CA 1.503 57.916 56.400 0.021 0.000 0.806 130 E CB -0.093 29.624 29.700 0.028 0.000 0.750 130 E HN 0.596 nan 8.360 nan 0.000 0.458 131 T N 0.241 114.804 114.554 0.015 0.000 2.821 131 T HA -0.103 4.247 4.350 0.001 0.000 0.267 131 T C 1.899 176.602 174.700 0.004 0.000 1.046 131 T CA 1.075 63.176 62.100 0.002 0.000 1.139 131 T CB -0.101 68.745 68.868 -0.036 0.000 0.871 131 T HN 0.019 nan 8.240 nan 0.000 0.454 132 V N 1.561 121.471 119.914 -0.006 0.000 2.343 132 V HA -0.185 3.935 4.120 0.001 0.000 0.247 132 V C 2.551 178.736 176.094 0.151 0.000 1.051 132 V CA 1.865 64.196 62.300 0.052 0.000 1.036 132 V CB -0.543 31.257 31.823 -0.037 0.000 0.654 132 V HN 0.568 nan 8.190 nan 0.000 0.451 133 E N 0.260 120.513 120.200 0.089 0.000 2.077 133 E HA -0.219 4.131 4.350 0.001 0.000 0.193 133 E C 2.250 178.919 176.600 0.115 0.000 0.989 133 E CA 1.332 57.794 56.400 0.103 0.000 0.800 133 E CB -0.195 29.534 29.700 0.049 0.000 0.746 133 E HN 0.559 nan 8.360 nan 0.000 0.452 134 A N 0.664 123.546 122.820 0.102 0.000 1.902 134 A HA -0.147 4.174 4.320 0.001 0.000 0.217 134 A C 2.417 180.123 177.584 0.203 0.000 1.181 134 A CA 1.539 53.671 52.037 0.159 0.000 0.623 134 A CB -0.736 18.347 19.000 0.139 0.000 0.818 134 A HN 0.231 nan 8.150 nan 0.000 0.443 135 V N -0.009 119.952 119.914 0.079 0.000 2.343 135 V HA -0.200 3.921 4.120 0.001 0.000 0.247 135 V C 2.821 178.788 176.094 -0.213 0.000 1.051 135 V CA 1.967 64.230 62.300 -0.061 0.000 1.036 135 V CB -1.509 30.240 31.823 -0.123 0.000 0.654 135 V HN 0.622 nan 8.190 nan 0.000 0.451 136 G N -0.874 107.815 108.800 -0.185 0.000 2.442 136 G HA2 -0.357 3.604 3.960 0.001 0.000 0.219 136 G HA3 -0.357 3.604 3.960 0.001 0.000 0.219 136 G C 1.444 176.300 174.900 -0.074 0.000 1.141 136 G CA 1.308 46.263 45.100 -0.242 0.000 0.763 136 G HN 0.666 nan 8.290 nan 0.000 0.554 137 H N -0.629 118.396 119.070 -0.076 0.000 2.353 137 H HA -0.039 4.518 4.556 0.001 0.000 0.300 137 H C 2.106 177.321 175.328 -0.188 0.000 1.090 137 H CA 1.340 57.317 56.048 -0.118 0.000 1.327 137 H CB -0.302 29.372 29.762 -0.147 0.000 1.383 137 H HN 0.424 nan 8.280 nan 0.000 0.508 138 Y N -0.180 119.932 120.300 -0.313 0.000 2.263 138 Y HA -0.067 4.484 4.550 0.001 0.000 0.292 138 Y C 2.610 178.415 175.900 -0.159 0.000 1.130 138 Y CA 1.237 59.097 58.100 -0.400 0.000 1.179 138 Y CB -0.137 38.025 38.460 -0.497 0.000 0.998 138 Y HN 0.204 nan 8.280 nan 0.000 0.532 139 I N -0.127 120.379 120.570 -0.106 0.000 2.226 139 I HA -0.314 3.857 4.170 0.001 0.000 0.245 139 I C 1.584 177.686 176.117 -0.025 0.000 1.100 139 I CA 1.428 62.632 61.300 -0.161 0.000 1.374 139 I CB -0.320 37.369 38.000 -0.519 0.000 1.057 139 I HN 0.222 nan 8.210 nan 0.000 0.413 140 D N 0.476 120.840 120.400 -0.059 0.000 2.264 140 D HA -0.118 4.523 4.640 0.001 0.000 0.208 140 D C 2.084 178.392 176.300 0.014 0.000 0.966 140 D CA 1.169 55.164 54.000 -0.007 0.000 0.864 140 D CB -0.040 40.765 40.800 0.008 0.000 0.933 140 D HN 0.382 nan 8.370 nan 0.000 0.499 141 M N -0.865 118.734 119.600 -0.001 0.000 2.561 141 M HA 0.125 4.606 4.480 0.001 0.000 0.238 141 M C 1.032 177.466 176.300 0.224 0.000 1.131 141 M CA 0.479 55.842 55.300 0.104 0.000 1.046 141 M CB 0.701 33.352 32.600 0.084 0.000 1.532 141 M HN 0.082 nan 8.290 nan 0.000 0.497 142 G N -0.035 108.886 108.800 0.203 0.000 2.144 142 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 142 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 142 G C -0.362 174.638 174.900 0.168 0.000 0.988 142 G CA -0.585 44.602 45.100 0.146 0.000 0.659 142 G HN 0.392 nan 8.290 nan 0.000 0.522 143 Y N 0.800 121.204 120.300 0.172 0.000 2.425 143 Y HA 0.421 4.972 4.550 0.001 0.000 0.331 143 Y C 1.812 177.825 175.900 0.189 0.000 1.157 143 Y CA 0.481 58.705 58.100 0.207 0.000 1.372 143 Y CB 0.941 39.547 38.460 0.242 0.000 1.253 143 Y HN 0.110 nan 8.280 nan 0.000 0.536 144 K N 2.080 122.627 120.400 0.244 0.000 2.323 144 K HA 0.393 4.714 4.320 0.001 0.000 0.197 144 K C 0.053 176.773 176.600 0.200 0.000 1.043 144 K CA 0.568 56.959 56.287 0.173 0.000 0.997 144 K CB 0.468 33.023 32.500 0.092 0.000 0.807 144 K HN 0.547 nan 8.250 nan 0.000 0.497 145 A N 1.229 124.164 122.820 0.191 0.000 2.422 145 A HA 0.671 4.992 4.320 0.001 0.000 0.302 145 A C -1.392 176.206 177.584 0.024 0.000 1.041 145 A CA -0.743 51.320 52.037 0.044 0.000 0.708 145 A CB 0.976 19.844 19.000 -0.220 0.000 1.257 145 A HN 0.074 nan 8.150 nan 0.000 0.414 146 I N 0.941 121.446 120.570 -0.109 0.000 2.569 146 I HA 0.476 4.646 4.170 0.001 0.000 0.290 146 I C 0.077 176.034 176.117 -0.266 0.000 1.088 146 I CA -0.306 60.867 61.300 -0.212 0.000 1.047 146 I CB 2.118 39.979 38.000 -0.231 0.000 1.237 146 I HN 0.733 nan 8.210 nan 0.000 0.421 147 R N 4.212 124.511 120.500 -0.334 0.000 2.265 147 R HA 0.828 5.169 4.340 0.001 0.000 0.314 147 R C -0.859 175.356 176.300 -0.142 0.000 1.053 147 R CA -0.422 55.507 56.100 -0.285 0.000 0.931 147 R CB 1.026 31.106 30.300 -0.367 0.000 1.024 147 R HN 0.840 nan 8.270 nan 0.000 0.457 148 A N 5.077 127.921 122.820 0.041 0.000 2.287 148 A HA 0.373 4.694 4.320 0.001 0.000 0.317 148 A C -1.083 176.611 177.584 0.184 0.000 1.220 148 A CA -0.751 51.301 52.037 0.024 0.000 0.835 148 A CB 1.433 20.348 19.000 -0.142 0.000 1.180 148 A HN 0.642 nan 8.150 nan 0.000 0.500 149 Q N 0.940 120.813 119.800 0.121 0.000 2.337 149 Q HA 0.589 4.930 4.340 0.001 0.000 0.270 149 Q C -0.814 175.273 176.000 0.145 0.000 1.043 149 Q CA -0.316 55.605 55.803 0.198 0.000 0.794 149 Q CB 2.192 31.015 28.738 0.141 0.000 1.281 149 Q HN 0.686 nan 8.270 nan 0.000 0.446 150 T N 0.052 114.724 114.554 0.197 0.000 2.893 150 T HA 0.712 5.062 4.350 0.001 0.000 0.291 150 T C -0.215 174.613 174.700 0.212 0.000 1.028 150 T CA -0.371 61.834 62.100 0.176 0.000 0.995 150 T CB 1.382 70.358 68.868 0.179 0.000 1.051 150 T HN 0.661 nan 8.240 nan 0.000 0.470 151 G N 1.393 110.286 108.800 0.155 0.000 2.539 151 G HA2 0.515 4.476 3.960 0.001 0.000 0.258 151 G HA3 0.515 4.476 3.960 0.001 0.000 0.258 151 G C -0.765 174.159 174.900 0.039 0.000 1.202 151 G CA -0.340 44.824 45.100 0.106 0.000 0.851 151 G HN 0.735 nan 8.290 nan 0.000 0.556 152 V N 3.240 123.123 119.914 -0.052 0.000 2.357 152 V HA 0.253 4.374 4.120 0.001 0.000 0.284 152 V C -1.981 173.903 176.094 -0.350 0.000 1.018 152 V CA -1.392 60.723 62.300 -0.309 0.000 0.841 152 V CB 1.746 33.467 31.823 -0.171 0.000 0.991 152 V HN 0.573 nan 8.190 nan 0.000 0.437 153 P HA 0.283 nan 4.420 nan 0.000 0.264 153 P C 0.996 178.149 177.300 -0.244 0.000 1.193 153 P CA 1.256 64.166 63.100 -0.315 0.000 0.763 153 P CB 0.702 32.202 31.700 -0.333 0.000 0.810 154 G N 2.173 110.877 108.800 -0.160 0.000 2.232 154 G HA2 -0.193 3.768 3.960 0.001 0.000 0.226 154 G HA3 -0.193 3.768 3.960 0.001 0.000 0.226 154 G C 0.228 175.051 174.900 -0.128 0.000 0.996 154 G CA -0.328 44.691 45.100 -0.135 0.000 0.626 154 G HN 0.458 nan 8.290 nan 0.000 0.509 174 S N 0.066 115.802 115.700 0.060 0.000 2.419 174 S HA 0.170 4.640 4.470 0.001 0.000 0.235 174 S C 0.531 175.262 174.600 0.217 0.000 1.019 174 S CA 1.408 59.671 58.200 0.104 0.000 0.982 174 S CB -0.376 62.851 63.200 0.045 0.000 0.789 174 S HN 0.386 nan 8.310 nan 0.000 0.490 175 L N 0.047 121.324 121.223 0.089 0.000 2.415 175 L HA 0.417 4.758 4.340 0.001 0.000 0.256 175 L C -2.932 173.839 176.870 -0.165 0.000 1.010 175 L CA -2.682 52.072 54.840 -0.143 0.000 0.826 175 L CB 1.901 43.868 42.059 -0.153 0.000 1.405 175 L HN -0.237 nan 8.230 nan 0.000 0.410 176 P HA -0.000 nan 4.420 nan 0.000 0.262 176 P C -0.550 176.656 177.300 -0.157 0.000 1.199 176 P CA 0.273 63.242 63.100 -0.218 0.000 0.763 176 P CB 0.748 32.288 31.700 -0.267 0.000 0.790 177 S N 2.923 118.537 115.700 -0.143 0.000 2.580 177 S HA 0.262 4.733 4.470 0.001 0.000 0.274 177 S C -0.226 174.310 174.600 -0.106 0.000 1.329 177 S CA -0.563 57.572 58.200 -0.108 0.000 1.036 177 S CB 0.181 63.320 63.200 -0.101 0.000 0.919 177 S HN 0.136 nan 8.310 nan 0.000 0.515 178 V N 4.881 124.764 119.914 -0.052 0.000 2.328 178 V HA 0.414 4.534 4.120 0.001 0.000 0.278 178 V C 0.542 176.656 176.094 0.033 0.000 1.021 178 V CA -0.672 61.621 62.300 -0.012 0.000 0.838 178 V CB 0.842 32.664 31.823 -0.002 0.000 0.999 178 V HN 1.037 nan 8.190 nan 0.000 0.447 179 T N 2.042 116.647 114.554 0.084 0.000 2.902 179 T HA 0.759 5.109 4.350 0.001 0.000 0.283 179 T C 0.339 175.148 174.700 0.181 0.000 1.009 179 T CA -0.331 61.858 62.100 0.149 0.000 1.051 179 T CB 1.853 70.869 68.868 0.246 0.000 0.999 179 T HN 0.783 nan 8.240 nan 0.000 0.474 180 G N 0.906 109.807 108.800 0.168 0.000 2.462 180 G HA2 0.564 4.525 3.960 0.001 0.000 0.319 180 G HA3 0.564 4.525 3.960 0.001 0.000 0.319 180 G C -1.592 173.475 174.900 0.279 0.000 1.171 180 G CA -0.979 44.219 45.100 0.164 0.000 0.920 180 G HN 0.837 nan 8.290 nan 0.000 0.499 181 W N 0.670 121.953 121.300 -0.028 0.000 3.363 181 W HA 0.495 5.155 4.660 0.001 0.000 0.306 181 W C -2.422 174.010 176.519 -0.145 0.000 1.253 181 W CA -0.627 56.677 57.345 -0.067 0.000 1.195 181 W CB 2.354 31.787 29.460 -0.046 0.000 1.366 181 W HN 0.606 nan 8.180 nan 0.000 0.551 182 D N 2.001 121.661 120.400 -1.232 0.000 2.763 182 D HA 0.271 4.912 4.640 0.001 0.000 0.235 182 D C 0.463 176.041 176.300 -1.204 0.000 1.334 182 D CA -0.135 53.310 54.000 -0.925 0.000 0.950 182 D CB 2.216 42.714 40.800 -0.505 0.000 1.433 182 D HN 0.137 nan 8.370 nan 0.000 0.580 183 T N 1.832 115.945 114.554 -0.735 0.000 2.777 183 T HA -0.146 4.205 4.350 0.001 0.000 0.266 183 T C 1.773 176.391 174.700 -0.136 0.000 1.040 183 T CA 0.974 62.909 62.100 -0.274 0.000 1.141 183 T CB -0.075 68.857 68.868 0.107 0.000 0.868 183 T HN 0.255 nan 8.240 nan 0.000 0.444 184 R N 1.806 122.220 120.500 -0.144 0.000 2.083 184 R HA -0.013 4.328 4.340 0.001 0.000 0.237 184 R C 2.096 178.341 176.300 -0.091 0.000 1.137 184 R CA 1.662 57.717 56.100 -0.075 0.000 0.951 184 R CB -0.473 29.780 30.300 -0.078 0.000 0.851 184 R HN 0.351 nan 8.270 nan 0.000 0.434 185 K N -0.361 119.927 120.400 -0.187 0.000 2.057 185 K HA -0.065 4.256 4.320 0.001 0.000 0.207 185 K C 2.073 178.611 176.600 -0.103 0.000 1.049 185 K CA 1.527 57.715 56.287 -0.166 0.000 0.931 185 K CB -0.254 32.096 32.500 -0.251 0.000 0.714 185 K HN 0.277 nan 8.250 nan 0.000 0.440 186 A N 1.515 124.228 122.820 -0.180 0.000 1.877 186 A HA -0.125 4.196 4.320 0.001 0.000 0.216 186 A C 2.133 179.836 177.584 0.198 0.000 1.186 186 A CA 1.206 53.262 52.037 0.031 0.000 0.620 186 A CB -0.682 18.328 19.000 0.015 0.000 0.822 186 A HN 0.161 nan 8.150 nan 0.000 0.443 187 L N -0.100 121.230 121.223 0.179 0.000 2.127 187 L HA -0.201 4.140 4.340 0.001 0.000 0.211 187 L C 1.806 178.740 176.870 0.107 0.000 1.089 187 L CA 1.133 56.065 54.840 0.153 0.000 0.757 187 L CB -0.562 41.572 42.059 0.126 0.000 0.899 187 L HN 0.389 nan 8.230 nan 0.000 0.434 188 N N -1.626 117.132 118.700 0.096 0.000 2.446 188 N HA -0.131 4.609 4.740 0.001 0.000 0.179 188 N C 1.376 176.976 175.510 0.149 0.000 1.054 188 N CA 0.818 53.924 53.050 0.093 0.000 0.905 188 N CB 0.129 38.656 38.487 0.066 0.000 0.973 188 N HN 0.357 nan 8.380 nan 0.000 0.448 189 Y N 0.308 120.618 120.300 0.016 0.000 2.594 189 Y HA 0.153 4.703 4.550 0.001 0.000 0.283 189 Y C 2.077 177.990 175.900 0.022 0.000 1.140 189 Y CA 0.239 58.345 58.100 0.010 0.000 1.261 189 Y CB -0.211 38.250 38.460 0.002 0.000 1.358 189 Y HN -0.270 nan 8.280 nan 0.000 0.513 190 V N 2.070 122.084 119.914 0.165 0.000 2.317 190 V HA -0.289 3.831 4.120 0.001 0.000 0.251 190 V C -0.694 175.411 176.094 0.018 0.000 1.065 190 V CA 2.614 64.962 62.300 0.080 0.000 1.049 190 V CB -1.834 30.082 31.823 0.155 0.000 0.651 190 V HN 0.291 nan 8.190 nan 0.000 0.450 191 P HA -0.141 nan 4.420 nan 0.000 0.216 191 P C 1.552 178.810 177.300 -0.069 0.000 1.150 191 P CA 1.343 64.494 63.100 0.085 0.000 0.837 191 P CB -0.089 31.679 31.700 0.114 0.000 0.786 192 K N -0.931 119.365 120.400 -0.174 0.000 2.209 192 K HA -0.118 4.202 4.320 0.001 0.000 0.204 192 K C 1.929 178.292 176.600 -0.395 0.000 1.048 192 K CA 0.849 56.967 56.287 -0.281 0.000 0.940 192 K CB -0.790 31.515 32.500 -0.325 0.000 0.729 192 K HN 0.106 nan 8.250 nan 0.000 0.451 193 L N 0.510 121.466 121.223 -0.445 0.000 1.994 193 L HA -0.130 4.210 4.340 0.001 0.000 0.208 193 L C 1.843 178.334 176.870 -0.631 0.000 1.071 193 L CA 1.779 56.295 54.840 -0.541 0.000 0.745 193 L CB -0.497 41.204 42.059 -0.597 0.000 0.892 193 L HN -0.004 nan 8.230 nan 0.000 0.431 194 F N 0.141 119.848 119.950 -0.404 0.000 2.325 194 F HA -0.077 4.451 4.527 0.001 0.000 0.299 194 F C 2.557 177.840 175.800 -0.860 0.000 1.090 194 F CA 1.352 59.061 58.000 -0.484 0.000 1.392 194 F CB -0.523 38.278 39.000 -0.331 0.000 1.053 194 F HN 0.313 nan 8.300 nan 0.000 0.521 195 E N 0.503 120.110 120.200 -0.988 0.000 2.077 195 E HA -0.199 4.151 4.350 0.001 0.000 0.193 195 E C 2.020 178.366 176.600 -0.423 0.000 0.989 195 E CA 1.307 57.135 56.400 -0.953 0.000 0.800 195 E CB 0.014 29.401 29.700 -0.521 0.000 0.746 195 E HN 0.259 nan 8.360 nan 0.000 0.452 196 E N 0.574 120.555 120.200 -0.365 0.000 2.106 196 E HA -0.148 4.203 4.350 0.001 0.000 0.192 196 E C 2.326 178.763 176.600 -0.273 0.000 0.984 196 E CA 0.661 56.897 56.400 -0.274 0.000 0.806 196 E CB -0.144 29.398 29.700 -0.263 0.000 0.750 196 E HN 0.403 nan 8.360 nan 0.000 0.458 197 L N 0.557 121.608 121.223 -0.286 0.000 2.046 197 L HA -0.166 4.175 4.340 0.001 0.000 0.208 197 L C 2.539 179.317 176.870 -0.154 0.000 1.077 197 L CA 0.976 55.710 54.840 -0.176 0.000 0.747 197 L CB -0.284 41.681 42.059 -0.156 0.000 0.896 197 L HN -0.017 nan 8.230 nan 0.000 0.432 198 R N 0.905 121.269 120.500 -0.226 0.000 2.115 198 R HA -0.123 4.218 4.340 0.001 0.000 0.226 198 R C 2.166 178.370 176.300 -0.160 0.000 1.100 198 R CA 1.303 57.220 56.100 -0.305 0.000 0.980 198 R CB -0.442 29.587 30.300 -0.452 0.000 0.875 198 R HN 0.536 nan 8.270 nan 0.000 0.445 199 K N -0.673 119.653 120.400 -0.124 0.000 2.217 199 K HA 0.038 4.358 4.320 0.001 0.000 0.202 199 K C 1.528 178.046 176.600 -0.137 0.000 1.051 199 K CA 1.434 57.678 56.287 -0.071 0.000 0.952 199 K CB -0.125 32.337 32.500 -0.064 0.000 0.736 199 K HN -0.146 nan 8.250 nan 0.000 0.453 200 T N 0.066 114.459 114.554 -0.268 0.000 2.852 200 T HA -0.015 4.335 4.350 0.001 0.000 0.256 200 T C 0.698 175.103 174.700 -0.492 0.000 1.038 200 T CA 0.954 62.771 62.100 -0.473 0.000 1.141 200 T CB -0.153 68.230 68.868 -0.809 0.000 0.869 200 T HN 0.269 nan 8.240 nan 0.000 0.439 201 Y N 0.756 121.017 120.300 -0.065 0.000 2.481 201 Y HA 0.485 5.036 4.550 0.001 0.000 0.247 201 Y C 1.567 177.473 175.900 0.010 0.000 1.151 201 Y CA -0.409 57.669 58.100 -0.037 0.000 1.238 201 Y CB -0.097 38.312 38.460 -0.086 0.000 1.179 201 Y HN 0.375 nan 8.280 nan 0.000 0.524 202 G N 0.489 109.339 108.800 0.083 0.000 2.693 202 G HA2 -0.292 3.668 3.960 0.001 0.000 0.226 202 G HA3 -0.292 3.668 3.960 0.001 0.000 0.226 202 G C -0.135 174.768 174.900 0.005 0.000 1.354 202 G CA -0.173 45.004 45.100 0.128 0.000 0.873 202 G HN 0.191 nan 8.290 nan 0.000 0.562 203 F N 0.650 120.670 119.950 0.117 0.000 2.647 203 F HA 0.270 4.797 4.527 0.001 0.000 0.300 203 F C 1.852 177.681 175.800 0.048 0.000 1.106 203 F CA 0.182 58.241 58.000 0.099 0.000 1.313 203 F CB 0.650 39.697 39.000 0.077 0.000 1.007 203 F HN 0.325 nan 8.300 nan 0.000 0.536 204 D N -0.810 119.685 120.400 0.159 0.000 2.183 204 D HA -0.058 4.583 4.640 0.001 0.000 0.203 204 D C 0.466 176.615 176.300 -0.250 0.000 0.969 204 D CA 1.190 55.167 54.000 -0.039 0.000 0.842 204 D CB -0.080 40.665 40.800 -0.092 0.000 0.957 204 D HN 0.283 nan 8.370 nan 0.000 0.484 205 H N -0.253 118.769 119.070 -0.081 0.000 2.472 205 H HA 0.206 4.763 4.556 0.001 0.000 0.335 205 H C 0.282 175.525 175.328 -0.142 0.000 1.136 205 H CA -0.369 55.588 56.048 -0.153 0.000 1.264 205 H CB 0.619 30.327 29.762 -0.091 0.000 1.486 205 H HN 0.004 nan 8.280 nan 0.000 0.517 206 H N 2.630 121.750 119.070 0.084 0.000 2.767 206 H HA 0.165 4.721 4.556 0.001 0.000 0.316 206 H C -0.170 175.130 175.328 -0.047 0.000 1.059 206 H CA 0.043 56.104 56.048 0.022 0.000 1.461 206 H CB 0.407 30.068 29.762 -0.168 0.000 1.475 206 H HN 0.342 nan 8.280 nan 0.000 0.531 207 L N 4.822 126.117 121.223 0.121 0.000 2.341 207 L HA 0.315 4.656 4.340 0.001 0.000 0.278 207 L C -0.652 176.208 176.870 -0.016 0.000 1.005 207 L CA -0.864 54.020 54.840 0.072 0.000 0.818 207 L CB 1.445 43.632 42.059 0.212 0.000 1.259 207 L HN 0.206 nan 8.230 nan 0.000 0.418 208 L N 2.201 123.343 121.223 -0.136 0.000 2.333 208 L HA 0.588 4.929 4.340 0.001 0.000 0.269 208 L C -0.646 176.260 176.870 0.059 0.000 1.010 208 L CA -0.543 54.134 54.840 -0.271 0.000 0.818 208 L CB 1.666 43.187 42.059 -0.896 0.000 1.306 208 L HN 0.402 nan 8.230 nan 0.000 0.430 209 H N 0.063 119.147 119.070 0.023 0.000 2.771 209 H HA 0.462 5.018 4.556 0.001 0.000 0.361 209 H C -1.687 173.741 175.328 0.167 0.000 1.108 209 H CA -0.627 55.508 56.048 0.145 0.000 1.201 209 H CB 1.627 31.427 29.762 0.064 0.000 1.681 209 H HN 0.524 nan 8.280 nan 0.000 0.534 210 D N 2.520 122.652 120.400 -0.447 0.000 2.373 210 D HA 0.222 4.862 4.640 0.001 0.000 0.227 210 D C 1.107 177.180 176.300 -0.380 0.000 1.091 210 D CA 0.060 53.892 54.000 -0.280 0.000 0.840 210 D CB 1.248 41.980 40.800 -0.113 0.000 1.060 210 D HN 0.900 nan 8.370 nan 0.000 0.502 211 G N 2.175 110.877 108.800 -0.163 0.000 2.534 211 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 211 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 211 G C 0.885 175.755 174.900 -0.050 0.000 1.128 211 G CA 0.080 45.232 45.100 0.087 0.000 0.784 211 G HN 0.837 nan 8.290 nan 0.000 0.542 212 H N 0.830 119.673 119.070 -0.379 0.000 2.626 212 H HA -0.181 4.375 4.556 0.001 0.000 0.317 212 H C 0.531 175.573 175.328 -0.476 0.000 1.140 212 H CA 1.261 56.983 56.048 -0.544 0.000 1.134 212 H CB -1.629 27.825 29.762 -0.513 0.000 1.486 212 H HN 0.788 nan 8.280 nan 0.000 0.417 213 H N -2.098 116.861 119.070 -0.184 0.000 3.047 213 H HA -0.194 4.363 4.556 0.001 0.000 0.263 213 H C 1.491 176.668 175.328 -0.253 0.000 1.168 213 H CA 1.165 57.104 56.048 -0.182 0.000 1.152 213 H CB -0.751 28.887 29.762 -0.208 0.000 1.278 213 H HN 0.451 nan 8.280 nan 0.000 0.339 214 R N 0.156 120.490 120.500 -0.277 0.000 2.200 214 R HA 0.091 4.432 4.340 0.001 0.000 0.208 214 R C 0.485 176.701 176.300 -0.141 0.000 1.033 214 R CA 0.607 56.428 56.100 -0.465 0.000 1.000 214 R CB 0.030 29.465 30.300 -1.441 0.000 0.906 214 R HN 0.309 nan 8.270 nan 0.000 0.462 215 Y N 0.379 120.792 120.300 0.189 0.000 2.453 215 Y HA 0.236 4.787 4.550 0.001 0.000 0.326 215 Y C 1.261 177.262 175.900 0.168 0.000 1.186 215 Y CA -0.990 57.256 58.100 0.243 0.000 1.200 215 Y CB 0.776 39.332 38.460 0.160 0.000 1.247 215 Y HN -0.128 nan 8.280 nan 0.000 0.482 216 T N -1.809 112.956 114.554 0.353 0.000 2.816 216 T HA 0.224 4.574 4.350 0.001 0.000 0.282 216 T C -2.114 172.668 174.700 0.137 0.000 0.993 216 T CA -1.877 60.353 62.100 0.217 0.000 0.994 216 T CB 1.252 70.248 68.868 0.213 0.000 1.025 216 T HN 0.319 nan 8.240 nan 0.000 0.529 217 P HA -0.140 nan 4.420 nan 0.000 0.216 217 P C 1.838 179.144 177.300 0.011 0.000 1.150 217 P CA 0.788 63.893 63.100 0.008 0.000 0.837 217 P CB 0.032 31.747 31.700 0.025 0.000 0.786 218 Q N 0.565 120.388 119.800 0.037 0.000 2.079 218 Q HA -0.205 4.136 4.340 0.001 0.000 0.200 218 Q C 1.818 177.822 176.000 0.007 0.000 0.974 218 Q CA 1.831 57.638 55.803 0.007 0.000 0.840 218 Q CB -0.438 28.309 28.738 0.014 0.000 0.898 218 Q HN 0.338 nan 8.270 nan 0.000 0.430 219 E N 0.130 120.375 120.200 0.075 0.000 2.150 219 E HA -0.105 4.246 4.350 0.001 0.000 0.193 219 E C 1.903 178.496 176.600 -0.011 0.000 0.985 219 E CA 0.884 57.346 56.400 0.103 0.000 0.814 219 E CB -0.088 29.787 29.700 0.291 0.000 0.752 219 E HN 0.447 nan 8.360 nan 0.000 0.466 220 A N 1.503 124.308 122.820 -0.025 0.000 1.898 220 A HA -0.038 4.283 4.320 0.001 0.000 0.216 220 A C 2.394 179.889 177.584 -0.147 0.000 1.181 220 A CA 1.453 53.393 52.037 -0.161 0.000 0.620 220 A CB -0.556 18.353 19.000 -0.151 0.000 0.819 220 A HN 0.283 nan 8.150 nan 0.000 0.442 221 A N 0.414 123.181 122.820 -0.089 0.000 1.902 221 A HA -0.214 4.106 4.320 0.001 0.000 0.217 221 A C 2.022 179.564 177.584 -0.070 0.000 1.181 221 A CA 2.077 54.080 52.037 -0.057 0.000 0.623 221 A CB -0.689 18.295 19.000 -0.028 0.000 0.818 221 A HN 0.580 nan 8.150 nan 0.000 0.443 222 N N 0.108 118.760 118.700 -0.080 0.000 2.058 222 N HA -0.156 4.585 4.740 0.001 0.000 0.191 222 N C 1.620 177.086 175.510 -0.073 0.000 1.037 222 N CA 1.845 54.854 53.050 -0.068 0.000 0.848 222 N CB -0.552 37.910 38.487 -0.042 0.000 1.021 222 N HN 0.308 nan 8.380 nan 0.000 0.422 223 L N 0.605 121.755 121.223 -0.122 0.000 1.989 223 L HA 0.030 4.371 4.340 0.001 0.000 0.211 223 L C 2.189 178.988 176.870 -0.118 0.000 1.071 223 L CA 2.363 57.111 54.840 -0.153 0.000 0.749 223 L CB -1.342 40.510 42.059 -0.345 0.000 0.890 223 L HN 0.278 nan 8.230 nan 0.000 0.431 224 G N -0.943 107.783 108.800 -0.124 0.000 2.469 224 G HA2 -0.362 3.599 3.960 0.001 0.000 0.219 224 G HA3 -0.362 3.599 3.960 0.001 0.000 0.219 224 G C 1.764 176.625 174.900 -0.065 0.000 1.150 224 G CA 1.021 46.066 45.100 -0.092 0.000 0.763 224 G HN 0.437 nan 8.290 nan 0.000 0.561 225 K N -0.437 119.933 120.400 -0.051 0.000 2.057 225 K HA 0.056 4.377 4.320 0.001 0.000 0.207 225 K C 2.622 179.192 176.600 -0.051 0.000 1.049 225 K CA 1.142 57.405 56.287 -0.040 0.000 0.931 225 K CB -0.193 32.291 32.500 -0.025 0.000 0.714 225 K HN 0.289 nan 8.250 nan 0.000 0.440 226 M N 0.383 119.961 119.600 -0.036 0.000 2.460 226 M HA -0.107 4.373 4.480 0.001 0.000 0.263 226 M C 1.517 177.825 176.300 0.013 0.000 1.071 226 M CA 1.088 56.383 55.300 -0.007 0.000 1.096 226 M CB 0.092 32.708 32.600 0.027 0.000 1.408 226 M HN 0.159 nan 8.290 nan 0.000 0.463 227 L N -1.008 120.206 121.223 -0.015 0.000 2.529 227 L HA 0.005 4.346 4.340 0.001 0.000 0.223 227 L C 1.924 178.735 176.870 -0.098 0.000 1.113 227 L CA 0.135 54.989 54.840 0.024 0.000 0.861 227 L CB -0.292 41.717 42.059 -0.083 0.000 1.012 227 L HN 0.266 nan 8.230 nan 0.000 0.461 228 E N 0.880 120.997 120.200 -0.138 0.000 2.097 228 E HA -0.232 4.118 4.350 0.001 0.000 0.196 228 E C -0.639 175.842 176.600 -0.198 0.000 1.000 228 E CA 1.473 57.794 56.400 -0.131 0.000 0.804 228 E CB -0.713 28.927 29.700 -0.100 0.000 0.740 228 E HN 0.428 nan 8.360 nan 0.000 0.454 229 P HA -0.148 nan 4.420 nan 0.000 0.222 229 P C 0.211 177.329 177.300 -0.303 0.000 1.147 229 P CA 1.118 63.942 63.100 -0.460 0.000 0.790 229 P CB -0.007 31.264 31.700 -0.715 0.000 0.780 230 Y N -1.199 119.205 120.300 0.175 0.000 2.466 230 Y HA 0.167 4.717 4.550 0.001 0.000 0.272 230 Y C 0.777 176.809 175.900 0.219 0.000 1.169 230 Y CA -0.599 57.620 58.100 0.197 0.000 1.285 230 Y CB -1.010 37.505 38.460 0.091 0.000 1.078 230 Y HN -0.120 nan 8.280 nan 0.000 0.523 231 Q N 0.278 120.232 119.800 0.257 0.000 2.447 231 Q HA -0.204 4.137 4.340 0.001 0.000 0.348 231 Q C -0.814 175.290 176.000 0.173 0.000 1.421 231 Q CA 0.369 56.306 55.803 0.223 0.000 0.978 231 Q CB -1.662 27.298 28.738 0.371 0.000 1.191 231 Q HN 0.397 nan 8.270 nan 0.000 0.371 232 L N -0.187 121.082 121.223 0.076 0.000 2.452 232 L HA 0.141 4.482 4.340 0.001 0.000 0.267 232 L C 1.606 178.533 176.870 0.094 0.000 1.188 232 L CA 0.436 55.299 54.840 0.039 0.000 0.821 232 L CB -0.025 41.967 42.059 -0.111 0.000 1.102 232 L HN 0.371 nan 8.230 nan 0.000 0.470 233 F N 1.750 121.658 119.950 -0.071 0.000 2.146 233 F HA -0.012 4.515 4.527 0.001 0.000 0.298 233 F C 0.093 175.879 175.800 -0.023 0.000 1.096 233 F CA 0.999 58.916 58.000 -0.138 0.000 1.275 233 F CB 0.259 39.002 39.000 -0.428 0.000 1.008 233 F HN 0.523 nan 8.300 nan 0.000 0.480 234 W N -0.265 121.033 121.300 -0.003 0.000 3.173 234 W HA 0.462 5.123 4.660 0.001 0.000 0.313 234 W C -2.724 173.750 176.519 -0.076 0.000 1.228 234 W CA -2.389 54.915 57.345 -0.069 0.000 1.185 234 W CB -0.103 29.286 29.460 -0.119 0.000 1.390 234 W HN -0.098 nan 8.180 nan 0.000 0.568 235 L N 3.084 124.479 121.223 0.286 0.000 2.319 235 L HA 0.565 4.906 4.340 0.001 0.000 0.281 235 L C -0.117 176.743 176.870 -0.017 0.000 1.005 235 L CA -0.670 54.254 54.840 0.140 0.000 0.828 235 L CB 1.197 43.269 42.059 0.020 0.000 1.227 235 L HN 0.601 nan 8.230 nan 0.000 0.415 236 E N 3.299 123.449 120.200 -0.083 0.000 2.231 236 E HA 0.218 4.568 4.350 0.001 0.000 0.277 236 E C -0.627 175.813 176.600 -0.266 0.000 0.999 236 E CA -0.476 55.725 56.400 -0.332 0.000 0.827 236 E CB 0.851 30.326 29.700 -0.377 0.000 1.101 236 E HN 0.704 nan 8.360 nan 0.000 0.393 237 D N 2.598 122.835 120.400 -0.272 0.000 2.720 237 D HA -0.232 4.408 4.640 0.001 0.000 0.229 237 D C 1.213 177.382 176.300 -0.218 0.000 1.198 237 D CA 0.972 54.799 54.000 -0.288 0.000 0.639 237 D CB -1.863 38.473 40.800 -0.774 0.000 1.003 237 D HN 0.583 nan 8.370 nan 0.000 0.411 238 C N -2.627 116.597 119.300 -0.126 0.000 2.413 238 C HA -0.002 4.458 4.460 0.001 0.000 0.277 238 C C 1.301 176.292 174.990 0.002 0.000 1.265 238 C CA 0.902 59.870 59.018 -0.084 0.000 1.752 238 C CB -0.456 27.148 27.740 -0.228 0.000 1.998 238 C HN 0.554 nan 8.230 nan 0.000 0.489 239 T N -0.138 114.373 114.554 -0.072 0.000 2.900 239 T HA 0.580 4.931 4.350 0.001 0.000 0.303 239 T C -3.121 171.688 174.700 0.182 0.000 1.142 239 T CA -0.864 61.259 62.100 0.038 0.000 1.007 239 T CB 1.536 70.383 68.868 -0.034 0.000 1.156 239 T HN 0.005 nan 8.240 nan 0.000 0.490 240 P HA 0.264 nan 4.420 nan 0.000 0.264 240 P C -0.833 176.604 177.300 0.228 0.000 1.183 240 P CA 0.064 63.257 63.100 0.154 0.000 0.763 240 P CB 0.447 32.139 31.700 -0.013 0.000 0.807 241 A N 2.853 125.827 122.820 0.257 0.000 2.637 241 A HA 0.147 4.467 4.320 0.001 0.000 0.293 241 A C 1.348 179.009 177.584 0.128 0.000 1.216 241 A CA -0.106 52.080 52.037 0.247 0.000 0.956 241 A CB -0.478 18.680 19.000 0.264 0.000 1.174 241 A HN 0.425 nan 8.150 nan 0.000 0.525 242 E N 0.679 120.928 120.200 0.082 0.000 2.110 242 E HA -0.128 4.223 4.350 0.001 0.000 0.193 242 E C 0.857 177.457 176.600 0.001 0.000 0.988 242 E CA 0.829 57.240 56.400 0.018 0.000 0.804 242 E CB 0.015 29.719 29.700 0.007 0.000 0.745 242 E HN 0.559 nan 8.360 nan 0.000 0.458 243 N N 1.054 119.772 118.700 0.031 0.000 2.437 243 N HA 0.014 4.754 4.740 0.001 0.000 0.243 243 N C -0.101 175.436 175.510 0.046 0.000 1.041 243 N CA 0.134 53.202 53.050 0.030 0.000 0.940 243 N CB 0.728 39.242 38.487 0.044 0.000 1.133 243 N HN 0.081 nan 8.380 nan 0.000 0.506 244 Q N 1.624 121.425 119.800 0.000 0.000 2.500 244 Q HA -0.071 4.269 4.340 0.001 0.000 0.213 244 Q C 0.410 176.430 176.000 0.034 0.000 0.974 244 Q CA 0.958 56.749 55.803 -0.019 0.000 0.918 244 Q CB 0.307 28.998 28.738 -0.079 0.000 0.980 244 Q HN 0.692 nan 8.270 nan 0.000 0.505 245 E N 0.109 120.342 120.200 0.055 0.000 2.435 245 E HA -0.030 4.321 4.350 0.001 0.000 0.195 245 E C 1.774 178.450 176.600 0.126 0.000 1.029 245 E CA 0.359 56.802 56.400 0.071 0.000 0.865 245 E CB 0.097 29.826 29.700 0.048 0.000 0.833 245 E HN 0.319 nan 8.360 nan 0.000 0.510 246 A N 0.793 123.716 122.820 0.172 0.000 1.978 246 A HA -0.179 4.142 4.320 0.001 0.000 0.220 246 A C 1.552 179.286 177.584 0.252 0.000 1.170 246 A CA 1.133 53.296 52.037 0.209 0.000 0.636 246 A CB -0.495 18.653 19.000 0.247 0.000 0.810 246 A HN 0.183 nan 8.150 nan 0.000 0.448 247 F N -0.584 119.380 119.950 0.024 0.000 2.780 247 F HA 0.136 4.664 4.527 0.001 0.000 0.299 247 F C 2.092 177.900 175.800 0.013 0.000 1.146 247 F CA 0.282 58.292 58.000 0.017 0.000 1.428 247 F CB -0.334 38.668 39.000 0.004 0.000 1.115 247 F HN 0.226 nan 8.300 nan 0.000 0.583 248 R N 0.170 120.770 120.500 0.166 0.000 2.080 248 R HA -0.210 4.131 4.340 0.001 0.000 0.236 248 R C 2.184 178.524 176.300 0.067 0.000 1.137 248 R CA 1.621 57.776 56.100 0.092 0.000 0.943 248 R CB -0.666 29.674 30.300 0.067 0.000 0.846 248 R HN 0.280 nan 8.270 nan 0.000 0.431 249 L N 0.574 121.842 121.223 0.076 0.000 2.083 249 L HA -0.129 4.211 4.340 0.001 0.000 0.209 249 L C 2.129 179.074 176.870 0.124 0.000 1.083 249 L CA 1.391 56.300 54.840 0.114 0.000 0.752 249 L CB -0.224 41.898 42.059 0.106 0.000 0.899 249 L HN 0.037 nan 8.230 nan 0.000 0.433 250 V N -0.585 119.346 119.914 0.029 0.000 2.261 250 V HA -0.266 3.855 4.120 0.001 0.000 0.246 250 V C 2.714 178.814 176.094 0.011 0.000 1.047 250 V CA 1.890 64.177 62.300 -0.022 0.000 1.015 250 V CB -0.776 30.932 31.823 -0.191 0.000 0.642 250 V HN 0.406 nan 8.190 nan 0.000 0.446 251 R N 0.341 120.854 120.500 0.020 0.000 2.127 251 R HA -0.183 4.158 4.340 0.001 0.000 0.238 251 R C 2.313 178.601 176.300 -0.021 0.000 1.134 251 R CA 1.809 57.920 56.100 0.018 0.000 0.975 251 R CB -0.631 29.695 30.300 0.045 0.000 0.865 251 R HN 0.685 nan 8.270 nan 0.000 0.447 252 Q N -1.400 118.371 119.800 -0.049 0.000 2.230 252 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 252 Q C 0.777 176.595 176.000 -0.304 0.000 0.963 252 Q CA 1.532 57.230 55.803 -0.175 0.000 0.866 252 Q CB 0.111 28.712 28.738 -0.228 0.000 0.931 252 Q HN 0.596 nan 8.270 nan 0.000 0.452 253 H N -1.588 117.470 119.070 -0.020 0.000 2.648 253 H HA 0.236 4.793 4.556 0.001 0.000 0.265 253 H C -0.416 174.893 175.328 -0.032 0.000 0.961 253 H CA 0.596 56.630 56.048 -0.024 0.000 1.185 253 H CB 1.297 31.044 29.762 -0.025 0.000 1.449 253 H HN -0.014 nan 8.280 nan 0.000 0.523 254 T N -0.194 114.390 114.554 0.050 0.000 2.900 254 T HA 0.292 4.643 4.350 0.001 0.000 0.303 254 T C 0.578 175.273 174.700 -0.008 0.000 1.142 254 T CA -0.627 61.480 62.100 0.013 0.000 1.007 254 T CB 1.412 70.278 68.868 -0.004 0.000 1.156 254 T HN 0.013 nan 8.240 nan 0.000 0.490 255 V N 1.014 120.919 119.914 -0.015 0.000 3.542 255 V HA 0.374 4.495 4.120 0.001 0.000 0.296 255 V C 0.911 176.997 176.094 -0.013 0.000 1.364 255 V CA -0.117 62.173 62.300 -0.017 0.000 1.118 255 V CB -0.674 31.135 31.823 -0.022 0.000 0.972 255 V HN 0.819 nan 8.190 nan 0.000 0.430 256 T N 4.358 118.903 114.554 -0.015 0.000 2.888 256 T HA 0.266 4.617 4.350 0.001 0.000 0.301 256 T C -2.274 172.435 174.700 0.015 0.000 1.001 256 T CA -0.064 62.031 62.100 -0.008 0.000 1.147 256 T CB 0.804 69.655 68.868 -0.029 0.000 0.931 256 T HN 0.368 nan 8.240 nan 0.000 0.541 257 P HA 0.189 nan 4.420 nan 0.000 0.266 257 P C -0.725 176.650 177.300 0.124 0.000 1.195 257 P CA -0.054 63.099 63.100 0.089 0.000 0.768 257 P CB 0.427 32.205 31.700 0.131 0.000 0.838 258 L N 1.849 123.142 121.223 0.117 0.000 2.346 258 L HA 0.818 5.158 4.340 0.001 0.000 0.274 258 L C 0.094 176.994 176.870 0.050 0.000 1.007 258 L CA -0.824 54.074 54.840 0.098 0.000 0.818 258 L CB 2.013 44.170 42.059 0.162 0.000 1.284 258 L HN 0.345 nan 8.230 nan 0.000 0.424 259 A N 2.388 125.112 122.820 -0.160 0.000 2.454 259 A HA 0.937 5.257 4.320 0.001 0.000 0.302 259 A C -1.330 176.025 177.584 -0.382 0.000 1.079 259 A CA -0.640 51.132 52.037 -0.443 0.000 0.731 259 A CB 2.395 20.566 19.000 -1.382 0.000 1.299 259 A HN 0.498 nan 8.150 nan 0.000 0.413 260 V N -0.107 119.556 119.914 -0.418 0.000 3.234 260 V HA 0.680 4.801 4.120 0.001 0.000 0.280 260 V C 0.413 176.118 176.094 -0.648 0.000 1.580 260 V CA 0.758 62.783 62.300 -0.458 0.000 1.032 260 V CB 1.889 33.478 31.823 -0.389 0.000 1.203 260 V HN 2.612 nan 8.190 nan 0.000 0.459 261 G N 2.657 110.855 108.800 -1.002 0.000 2.318 261 G HA2 -0.150 3.811 3.960 0.001 0.000 0.172 261 G HA3 -0.150 3.811 3.960 0.001 0.000 0.172 261 G C 0.586 175.070 174.900 -0.694 0.000 1.002 261 G CA 0.928 45.236 45.100 -1.319 0.000 0.697 261 G HN 1.436 nan 8.290 nan 0.000 0.483 262 E N 1.029 120.931 120.200 -0.496 0.000 2.209 262 E HA -0.095 4.256 4.350 0.001 0.000 0.196 262 E C 2.323 178.756 176.600 -0.278 0.000 0.993 262 E CA 1.456 57.624 56.400 -0.386 0.000 0.819 262 E CB -0.399 28.896 29.700 -0.675 0.000 0.745 262 E HN 0.940 nan 8.360 nan 0.000 0.477 263 I N -2.343 118.075 120.570 -0.253 0.000 3.883 263 I HA 0.230 4.401 4.170 0.001 0.000 0.326 263 I C -0.106 176.103 176.117 0.152 0.000 1.283 263 I CA -0.682 60.587 61.300 -0.052 0.000 1.161 263 I CB -0.076 37.902 38.000 -0.037 0.000 1.012 263 I HN -0.234 nan 8.210 nan 0.000 0.421 264 F N 3.717 123.652 119.950 -0.025 0.000 2.444 264 F HA 0.196 4.724 4.527 0.001 0.000 0.331 264 F C 1.216 177.035 175.800 0.032 0.000 1.167 264 F CA -1.001 56.999 58.000 -0.001 0.000 1.262 264 F CB 0.240 39.230 39.000 -0.017 0.000 1.196 264 F HN 0.260 nan 8.300 nan 0.000 0.583 265 N N -2.307 116.541 118.700 0.246 0.000 2.113 265 N HA 0.114 4.855 4.740 0.001 0.000 0.223 265 N C -0.380 175.246 175.510 0.194 0.000 1.310 265 N CA 0.124 53.284 53.050 0.183 0.000 0.896 265 N CB 0.632 39.197 38.487 0.129 0.000 1.097 265 N HN 0.507 nan 8.380 nan 0.000 0.507 266 T N -3.610 111.061 114.554 0.194 0.000 2.843 266 T HA 0.341 4.691 4.350 0.001 0.000 0.302 266 T C 0.391 175.167 174.700 0.127 0.000 1.232 266 T CA -0.950 61.293 62.100 0.239 0.000 1.009 266 T CB 1.065 70.088 68.868 0.259 0.000 1.254 266 T HN 0.016 nan 8.240 nan 0.000 0.504 267 I N -0.088 120.526 120.570 0.073 0.000 2.567 267 I HA 0.025 4.196 4.170 0.001 0.000 0.257 267 I C 1.326 177.208 176.117 -0.393 0.000 1.184 267 I CA 0.962 62.057 61.300 -0.341 0.000 1.451 267 I CB -0.018 37.591 38.000 -0.653 0.000 1.089 267 I HN 0.773 nan 8.210 nan 0.000 0.441 268 W N 0.774 122.094 121.300 0.034 0.000 2.465 268 W HA -0.134 4.527 4.660 0.001 0.000 0.268 268 W C 1.851 178.271 176.519 -0.165 0.000 1.242 268 W CA 0.092 57.413 57.345 -0.039 0.000 1.248 268 W CB -0.309 29.155 29.460 0.008 0.000 1.118 268 W HN 0.142 nan 8.180 nan 0.000 0.587 269 D N -0.299 120.020 120.400 -0.135 0.000 2.347 269 D HA 0.015 4.656 4.640 0.001 0.000 0.215 269 D C 1.756 177.585 176.300 -0.785 0.000 0.976 269 D CA 1.111 54.778 54.000 -0.555 0.000 0.884 269 D CB 0.051 40.289 40.800 -0.936 0.000 0.915 269 D HN 0.225 nan 8.370 nan 0.000 0.526 270 A N 0.461 123.034 122.820 -0.412 0.000 2.498 270 A HA 0.041 4.362 4.320 0.001 0.000 0.238 270 A C 1.835 179.326 177.584 -0.155 0.000 1.225 270 A CA -0.073 51.819 52.037 -0.243 0.000 0.978 270 A CB 0.195 19.181 19.000 -0.024 0.000 1.142 270 A HN 0.127 nan 8.150 nan 0.000 0.552 271 K N 0.456 120.775 120.400 -0.134 0.000 2.074 271 K HA -0.205 4.115 4.320 0.001 0.000 0.209 271 K C 0.759 177.292 176.600 -0.111 0.000 1.048 271 K CA 1.972 58.197 56.287 -0.104 0.000 0.926 271 K CB -0.363 32.118 32.500 -0.032 0.000 0.713 271 K HN 0.161 nan 8.250 nan 0.000 0.444 272 D N 1.134 121.478 120.400 -0.092 0.000 2.123 272 D HA -0.045 4.596 4.640 0.001 0.000 0.200 272 D C 2.093 178.307 176.300 -0.143 0.000 0.976 272 D CA 0.893 54.832 54.000 -0.101 0.000 0.831 272 D CB -0.191 40.571 40.800 -0.064 0.000 0.974 272 D HN 0.171 nan 8.370 nan 0.000 0.469 273 L N 0.368 121.498 121.223 -0.155 0.000 2.079 273 L HA -0.143 4.197 4.340 0.001 0.000 0.210 273 L C 2.375 179.130 176.870 -0.192 0.000 1.081 273 L CA 0.792 55.525 54.840 -0.178 0.000 0.752 273 L CB -0.219 41.705 42.059 -0.226 0.000 0.896 273 L HN 0.048 nan 8.230 nan 0.000 0.433 274 I N -1.029 119.416 120.570 -0.209 0.000 2.235 274 I HA -0.231 3.940 4.170 0.001 0.000 0.241 274 I C 2.490 178.275 176.117 -0.554 0.000 1.085 274 I CA 1.032 62.173 61.300 -0.265 0.000 1.378 274 I CB -0.260 37.632 38.000 -0.180 0.000 1.076 274 I HN 0.260 nan 8.210 nan 0.000 0.415 275 Q N 0.611 120.058 119.800 -0.587 0.000 2.226 275 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 275 Q C 1.251 176.867 176.000 -0.639 0.000 0.975 275 Q CA 0.955 56.202 55.803 -0.926 0.000 0.866 275 Q CB -0.132 28.370 28.738 -0.393 0.000 0.915 275 Q HN 0.463 nan 8.270 nan 0.000 0.440 276 N N 0.730 119.221 118.700 -0.349 0.000 2.336 276 N HA -0.010 4.731 4.740 0.001 0.000 0.189 276 N C -0.575 174.840 175.510 -0.157 0.000 1.113 276 N CA 0.241 53.177 53.050 -0.190 0.000 0.858 276 N CB 0.494 38.917 38.487 -0.107 0.000 0.970 276 N HN 0.219 nan 8.380 nan 0.000 0.471 277 Q N -0.003 119.658 119.800 -0.233 0.000 2.452 277 Q HA -0.170 4.171 4.340 0.001 0.000 0.318 277 Q C 0.286 176.249 176.000 -0.062 0.000 1.386 277 Q CA 0.259 55.986 55.803 -0.125 0.000 0.872 277 Q CB -1.804 26.911 28.738 -0.040 0.000 1.151 277 Q HN 0.428 nan 8.270 nan 0.000 0.417 278 L N -0.365 120.822 121.223 -0.060 0.000 2.554 278 L HA 0.292 4.633 4.340 0.001 0.000 0.225 278 L C 1.080 177.990 176.870 0.067 0.000 1.104 278 L CA 0.379 55.235 54.840 0.028 0.000 0.866 278 L CB 0.123 42.215 42.059 0.055 0.000 1.047 278 L HN 0.390 nan 8.230 nan 0.000 0.468 279 I N -5.481 115.074 120.570 -0.026 0.000 2.969 279 I HA 0.415 4.585 4.170 0.001 0.000 0.307 279 I C -0.441 175.628 176.117 -0.080 0.000 1.149 279 I CA -0.742 60.544 61.300 -0.024 0.000 1.008 279 I CB 2.262 40.201 38.000 -0.102 0.000 1.232 279 I HN -0.206 nan 8.210 nan 0.000 0.435 280 D N 1.439 121.784 120.400 -0.093 0.000 2.423 280 D HA 0.144 4.785 4.640 0.001 0.000 0.212 280 D C -0.806 175.155 176.300 -0.565 0.000 1.060 280 D CA 1.086 54.910 54.000 -0.295 0.000 0.872 280 D CB 0.658 41.295 40.800 -0.271 0.000 1.012 280 D HN 0.462 nan 8.370 nan 0.000 0.503 281 Y N 0.258 120.496 120.300 -0.103 0.000 2.421 281 Y HA 0.371 4.922 4.550 0.001 0.000 0.339 281 Y C -0.630 175.160 175.900 -0.182 0.000 0.996 281 Y CA -1.169 56.868 58.100 -0.105 0.000 1.046 281 Y CB 2.096 40.519 38.460 -0.062 0.000 1.226 281 Y HN -0.271 nan 8.280 nan 0.000 0.445 282 I N 3.963 124.547 120.570 0.023 0.000 2.321 282 I HA 0.428 4.599 4.170 0.001 0.000 0.291 282 I C 0.407 176.509 176.117 -0.025 0.000 0.998 282 I CA -0.561 60.718 61.300 -0.035 0.000 1.227 282 I CB 0.867 38.870 38.000 0.005 0.000 1.368 282 I HN 0.628 nan 8.210 nan 0.000 0.466 283 R N 5.863 126.280 120.500 -0.138 0.000 2.317 283 R HA 0.370 4.711 4.340 0.001 0.000 0.208 283 R C 0.458 176.733 176.300 -0.041 0.000 0.914 283 R CA -0.005 56.036 56.100 -0.098 0.000 1.060 283 R CB -0.265 29.898 30.300 -0.229 0.000 1.015 283 R HN 0.694 nan 8.270 nan 0.000 0.498 284 A N 1.972 124.771 122.820 -0.035 0.000 2.520 284 A HA 0.153 4.474 4.320 0.001 0.000 0.235 284 A C 0.771 178.366 177.584 0.019 0.000 1.065 284 A CA 0.354 52.400 52.037 0.015 0.000 0.764 284 A CB 0.178 19.218 19.000 0.066 0.000 1.002 284 A HN 0.343 nan 8.150 nan 0.000 0.502 285 T N -1.419 113.158 114.554 0.038 0.000 2.940 285 T HA 0.479 4.830 4.350 0.001 0.000 0.288 285 T C 0.964 175.648 174.700 -0.027 0.000 1.045 285 T CA -0.127 61.979 62.100 0.011 0.000 1.018 285 T CB 0.967 69.887 68.868 0.087 0.000 1.151 285 T HN 0.430 nan 8.240 nan 0.000 0.529 286 V N 0.919 120.791 119.914 -0.071 0.000 2.343 286 V HA -0.107 4.013 4.120 0.001 0.000 0.247 286 V C 2.618 178.738 176.094 0.043 0.000 1.051 286 V CA 1.845 64.115 62.300 -0.051 0.000 1.036 286 V CB -0.661 31.128 31.823 -0.056 0.000 0.654 286 V HN 0.758 nan 8.190 nan 0.000 0.451 287 V N 0.493 120.439 119.914 0.053 0.000 2.649 287 V HA 0.033 4.153 4.120 0.001 0.000 0.248 287 V C 2.305 178.457 176.094 0.097 0.000 1.054 287 V CA 1.993 64.341 62.300 0.080 0.000 1.073 287 V CB -0.064 31.802 31.823 0.072 0.000 0.699 287 V HN 0.537 nan 8.190 nan 0.000 0.463 288 G N -0.586 108.276 108.800 0.103 0.000 2.430 288 G HA2 0.077 4.038 3.960 0.001 0.000 0.216 288 G HA3 0.077 4.038 3.960 0.001 0.000 0.216 288 G C 1.048 176.024 174.900 0.127 0.000 1.146 288 G CA 0.664 45.831 45.100 0.111 0.000 0.793 288 G HN 0.773 nan 8.290 nan 0.000 0.537 289 A N -0.172 122.732 122.820 0.140 0.000 2.965 289 A HA 0.569 4.890 4.320 0.001 0.000 0.304 289 A C 1.375 179.130 177.584 0.285 0.000 1.214 289 A CA 0.625 52.787 52.037 0.208 0.000 0.977 289 A CB -0.668 18.456 19.000 0.206 0.000 1.127 289 A HN 1.490 nan 8.150 nan 0.000 0.572 290 G N -0.798 108.148 108.800 0.244 0.000 2.176 290 G HA2 0.209 4.170 3.960 0.001 0.000 0.252 290 G HA3 0.209 4.170 3.960 0.001 0.000 0.252 290 G C 1.394 176.575 174.900 0.467 0.000 1.024 290 G CA 0.529 45.850 45.100 0.369 0.000 0.755 290 G HN 2.561 nan 8.290 nan 0.000 0.507 291 G N -1.700 107.268 108.800 0.281 0.000 2.741 291 G HA2 -0.005 3.956 3.960 0.001 0.000 0.222 291 G HA3 -0.005 3.956 3.960 0.001 0.000 0.222 291 G C 0.674 175.657 174.900 0.139 0.000 1.364 291 G CA -0.172 45.075 45.100 0.246 0.000 0.866 291 G HN 0.997 nan 8.290 nan 0.000 0.555 292 L N 0.304 121.576 121.223 0.081 0.000 2.083 292 L HA -0.071 4.269 4.340 0.001 0.000 0.209 292 L C 3.264 180.089 176.870 -0.076 0.000 1.083 292 L CA 2.962 57.731 54.840 -0.118 0.000 0.752 292 L CB -2.212 39.562 42.059 -0.475 0.000 0.899 292 L HN 0.818 nan 8.230 nan 0.000 0.433 293 T N -1.601 113.020 114.554 0.112 0.000 2.665 293 T HA -0.260 4.091 4.350 0.001 0.000 0.268 293 T C 1.933 176.507 174.700 -0.211 0.000 1.035 293 T CA 2.028 64.129 62.100 0.001 0.000 1.151 293 T CB -0.248 68.577 68.868 -0.072 0.000 0.862 293 T HN 0.383 nan 8.240 nan 0.000 0.438 294 H N -0.035 118.870 119.070 -0.275 0.000 2.384 294 H HA 0.226 4.783 4.556 0.001 0.000 0.300 294 H C 1.917 177.164 175.328 -0.134 0.000 1.057 294 H CA 0.609 56.497 56.048 -0.266 0.000 1.370 294 H CB -0.449 29.293 29.762 -0.034 0.000 1.417 294 H HN 0.122 nan 8.280 nan 0.000 0.527 295 L N 0.941 122.106 121.223 -0.097 0.000 2.127 295 L HA -0.118 4.222 4.340 0.001 0.000 0.211 295 L C 2.498 179.321 176.870 -0.077 0.000 1.089 295 L CA 1.607 56.336 54.840 -0.186 0.000 0.757 295 L CB -0.626 41.218 42.059 -0.359 0.000 0.899 295 L HN 0.222 nan 8.230 nan 0.000 0.434 296 R N -0.691 119.822 120.500 0.021 0.000 2.096 296 R HA -0.162 4.179 4.340 0.001 0.000 0.235 296 R C 2.366 178.711 176.300 0.076 0.000 1.127 296 R CA 1.535 57.767 56.100 0.219 0.000 0.968 296 R CB -0.127 30.223 30.300 0.083 0.000 0.861 296 R HN 0.378 nan 8.270 nan 0.000 0.440 297 R N 0.002 120.424 120.500 -0.130 0.000 2.092 297 R HA -0.048 4.293 4.340 0.001 0.000 0.231 297 R C 2.369 178.544 176.300 -0.207 0.000 1.119 297 R CA 1.421 57.400 56.100 -0.200 0.000 0.970 297 R CB -0.272 29.815 30.300 -0.355 0.000 0.864 297 R HN 0.299 nan 8.270 nan 0.000 0.440 298 I N 0.715 121.124 120.570 -0.268 0.000 2.179 298 I HA -0.253 3.917 4.170 0.001 0.000 0.242 298 I C 2.632 178.723 176.117 -0.044 0.000 1.088 298 I CA 1.268 62.452 61.300 -0.192 0.000 1.357 298 I CB -0.435 37.454 38.000 -0.184 0.000 1.051 298 I HN 0.174 nan 8.210 nan 0.000 0.409 299 A N 0.497 123.354 122.820 0.063 0.000 1.902 299 A HA -0.233 4.088 4.320 0.001 0.000 0.217 299 A C 1.956 179.568 177.584 0.047 0.000 1.181 299 A CA 1.998 54.113 52.037 0.130 0.000 0.623 299 A CB -0.565 18.633 19.000 0.329 0.000 0.818 299 A HN 0.359 nan 8.150 nan 0.000 0.443 300 D N -0.437 119.991 120.400 0.046 0.000 2.117 300 D HA -0.125 4.516 4.640 0.001 0.000 0.197 300 D C 1.862 178.161 176.300 -0.002 0.000 0.987 300 D CA 1.308 55.319 54.000 0.018 0.000 0.829 300 D CB -0.382 40.438 40.800 0.034 0.000 0.961 300 D HN 0.369 nan 8.370 nan 0.000 0.460 301 L N 1.138 122.353 121.223 -0.013 0.000 2.017 301 L HA -0.066 4.275 4.340 0.001 0.000 0.208 301 L C 2.180 179.092 176.870 0.070 0.000 1.073 301 L CA 1.809 56.658 54.840 0.014 0.000 0.745 301 L CB -0.795 41.242 42.059 -0.037 0.000 0.894 301 L HN -0.037 nan 8.230 nan 0.000 0.432 302 A N -0.726 122.113 122.820 0.031 0.000 1.940 302 A HA -0.252 4.069 4.320 0.001 0.000 0.219 302 A C 2.504 180.110 177.584 0.036 0.000 1.176 302 A CA 2.213 54.274 52.037 0.040 0.000 0.631 302 A CB -1.246 17.756 19.000 0.003 0.000 0.814 302 A HN 0.698 nan 8.150 nan 0.000 0.446 303 S N 0.184 115.880 115.700 -0.008 0.000 2.400 303 S HA -0.132 4.338 4.470 0.001 0.000 0.232 303 S C 1.822 176.379 174.600 -0.071 0.000 1.025 303 S CA 1.483 59.652 58.200 -0.051 0.000 0.993 303 S CB -0.823 62.332 63.200 -0.074 0.000 0.808 303 S HN 0.479 nan 8.310 nan 0.000 0.478 304 L N -1.049 120.130 121.223 -0.074 0.000 2.187 304 L HA -0.040 4.301 4.340 0.001 0.000 0.213 304 L C 1.408 178.016 176.870 -0.436 0.000 1.100 304 L CA 1.273 55.971 54.840 -0.236 0.000 0.765 304 L CB -0.489 41.416 42.059 -0.258 0.000 0.904 304 L HN 0.381 nan 8.230 nan 0.000 0.437 305 Y N -0.955 119.304 120.300 -0.069 0.000 2.681 305 Y HA 0.169 4.720 4.550 0.001 0.000 0.267 305 Y C 0.679 176.522 175.900 -0.094 0.000 1.166 305 Y CA -0.570 57.486 58.100 -0.073 0.000 1.209 305 Y CB 0.075 38.493 38.460 -0.070 0.000 1.161 305 Y HN 0.111 nan 8.280 nan 0.000 0.534 306 Q N -0.764 119.019 119.800 -0.029 0.000 2.480 306 Q HA -0.180 4.160 4.340 0.001 0.000 0.265 306 Q C -0.468 175.465 176.000 -0.111 0.000 1.072 306 Q CA 0.453 56.211 55.803 -0.075 0.000 1.018 306 Q CB -1.841 26.848 28.738 -0.081 0.000 1.433 306 Q HN 0.187 nan 8.270 nan 0.000 0.513 307 V N 0.865 120.731 119.914 -0.080 0.000 2.546 307 V HA 0.278 4.399 4.120 0.001 0.000 0.284 307 V C 0.757 176.753 176.094 -0.163 0.000 1.050 307 V CA 0.096 62.305 62.300 -0.151 0.000 0.981 307 V CB 1.474 33.247 31.823 -0.083 0.000 0.990 307 V HN 0.181 nan 8.190 nan 0.000 0.474 308 R N 1.714 122.051 120.500 -0.271 0.000 2.720 308 R HA 0.569 4.909 4.340 0.001 0.000 0.272 308 R C -0.011 176.315 176.300 0.043 0.000 0.991 308 R CA -0.611 55.403 56.100 -0.143 0.000 1.010 308 R CB 1.603 31.787 30.300 -0.194 0.000 1.141 308 R HN 0.833 nan 8.270 nan 0.000 0.494 309 T N -1.779 112.836 114.554 0.102 0.000 2.907 309 T HA 0.426 4.776 4.350 0.001 0.000 0.298 309 T C 0.646 175.494 174.700 0.247 0.000 1.017 309 T CA -0.532 61.690 62.100 0.204 0.000 1.118 309 T CB 1.357 70.420 68.868 0.325 0.000 0.948 309 T HN 0.713 nan 8.240 nan 0.000 0.531 310 G N 1.603 110.579 108.800 0.294 0.000 4.831 310 G HA2 0.391 4.351 3.960 0.001 0.000 0.231 310 G HA3 0.391 4.351 3.960 0.001 0.000 0.231 310 G C 0.144 175.246 174.900 0.337 0.000 1.006 310 G CA -0.727 44.613 45.100 0.399 0.000 0.792 310 G HN 1.026 nan 8.290 nan 0.000 0.546 311 C N 1.587 121.053 119.300 0.277 0.000 2.334 311 C HA 0.014 4.475 4.460 0.001 0.000 0.395 311 C C 1.266 176.399 174.990 0.238 0.000 1.507 311 C CA 0.009 59.159 59.018 0.219 0.000 1.494 311 C CB -1.158 26.699 27.740 0.195 0.000 2.509 311 C HN 0.743 nan 8.230 nan 0.000 0.599 312 H N 1.343 120.474 119.070 0.100 0.000 2.897 312 H HA 0.379 4.935 4.556 0.001 0.000 0.347 312 H C 0.777 176.151 175.328 0.076 0.000 1.068 312 H CA 0.941 57.049 56.048 0.099 0.000 1.426 312 H CB 0.453 30.243 29.762 0.047 0.000 1.410 312 H HN 0.774 nan 8.280 nan 0.000 0.597 313 G N 3.245 111.841 108.800 -0.341 0.000 5.252 313 G HA2 0.499 4.460 3.960 0.001 0.000 0.214 313 G HA3 0.499 4.460 3.960 0.001 0.000 0.214 313 G C -0.208 174.488 174.900 -0.340 0.000 0.817 313 G CA 0.148 45.063 45.100 -0.309 0.000 0.715 313 G HN 0.861 nan 8.290 nan 0.000 0.480 314 A N 0.097 122.594 122.820 -0.538 0.000 2.310 314 A HA 0.592 4.913 4.320 0.001 0.000 0.260 314 A C 1.980 179.446 177.584 -0.197 0.000 1.112 314 A CA 0.751 52.628 52.037 -0.266 0.000 0.804 314 A CB 0.191 19.165 19.000 -0.043 0.000 1.081 314 A HN 0.858 nan 8.150 nan 0.000 0.499 315 T N -1.325 113.136 114.554 -0.155 0.000 2.929 315 T HA -0.145 4.206 4.350 0.001 0.000 0.271 315 T C 0.850 175.701 174.700 0.251 0.000 1.085 315 T CA 1.500 63.561 62.100 -0.065 0.000 1.125 315 T CB -0.521 68.318 68.868 -0.049 0.000 0.874 315 T HN 0.752 nan 8.240 nan 0.000 0.494 316 D N 0.572 121.067 120.400 0.158 0.000 2.378 316 D HA -0.011 4.629 4.640 0.001 0.000 0.227 316 D C 0.017 176.505 176.300 0.314 0.000 1.012 316 D CA 0.014 54.135 54.000 0.202 0.000 0.905 316 D CB -0.180 40.698 40.800 0.129 0.000 0.895 316 D HN 0.332 nan 8.370 nan 0.000 0.532 317 L N 1.887 123.274 121.223 0.273 0.000 2.276 317 L HA 0.172 4.513 4.340 0.001 0.000 0.286 317 L C 0.625 177.592 176.870 0.162 0.000 1.024 317 L CA -0.810 54.132 54.840 0.169 0.000 0.826 317 L CB 1.430 43.503 42.059 0.024 0.000 1.211 317 L HN -0.016 nan 8.230 nan 0.000 0.422 318 S N 4.120 119.750 115.700 -0.117 0.000 2.580 318 S HA 0.242 4.712 4.470 0.001 0.000 0.266 318 S C -1.675 172.495 174.600 -0.717 0.000 1.354 318 S CA -0.676 56.978 58.200 -0.910 0.000 1.008 318 S CB 0.437 62.831 63.200 -1.344 0.000 0.898 318 S HN 0.517 nan 8.310 nan 0.000 0.555 319 P HA -0.067 nan 4.420 nan 0.000 0.220 319 P C 1.385 178.516 177.300 -0.282 0.000 1.144 319 P CA 0.615 63.418 63.100 -0.494 0.000 0.800 319 P CB -0.120 31.274 31.700 -0.510 0.000 0.772 320 V N -0.938 118.706 119.914 -0.450 0.000 2.358 320 V HA -0.222 3.899 4.120 0.001 0.000 0.246 320 V C 2.295 178.232 176.094 -0.262 0.000 1.047 320 V CA 2.396 64.508 62.300 -0.313 0.000 1.035 320 V CB -1.680 29.984 31.823 -0.265 0.000 0.658 320 V HN 0.182 nan 8.190 nan 0.000 0.452 321 T N -0.212 114.214 114.554 -0.212 0.000 2.777 321 T HA -0.214 4.137 4.350 0.001 0.000 0.266 321 T C 1.908 176.540 174.700 -0.113 0.000 1.040 321 T CA 2.003 64.031 62.100 -0.120 0.000 1.141 321 T CB -0.303 68.521 68.868 -0.073 0.000 0.868 321 T HN 0.325 nan 8.240 nan 0.000 0.444 322 M N 1.675 121.187 119.600 -0.146 0.000 2.108 322 M HA 0.037 4.518 4.480 0.001 0.000 0.261 322 M C 2.228 178.360 176.300 -0.280 0.000 1.066 322 M CA 1.677 56.830 55.300 -0.244 0.000 1.107 322 M CB -1.147 31.245 32.600 -0.347 0.000 1.356 322 M HN 0.229 nan 8.290 nan 0.000 0.406 323 G N -0.839 107.898 108.800 -0.104 0.000 2.459 323 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 323 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 323 G C 1.569 176.575 174.900 0.177 0.000 1.183 323 G CA 1.167 46.332 45.100 0.109 0.000 0.776 323 G HN 0.584 nan 8.290 nan 0.000 0.552 324 C N 0.950 120.300 119.300 0.084 0.000 2.425 324 C HA 0.190 4.651 4.460 0.001 0.000 0.277 324 C C 3.542 178.632 174.990 0.168 0.000 1.280 324 C CA 0.735 59.849 59.018 0.160 0.000 1.744 324 C CB -0.990 26.784 27.740 0.057 0.000 1.989 324 C HN 0.574 nan 8.230 nan 0.000 0.491 325 A N 0.472 123.331 122.820 0.064 0.000 1.902 325 A HA -0.101 4.220 4.320 0.001 0.000 0.217 325 A C 2.105 179.766 177.584 0.129 0.000 1.181 325 A CA 1.450 53.544 52.037 0.094 0.000 0.623 325 A CB -0.598 18.405 19.000 0.005 0.000 0.818 325 A HN 0.617 nan 8.150 nan 0.000 0.443 326 L N -1.503 119.699 121.223 -0.036 0.000 2.141 326 L HA -0.157 4.184 4.340 0.001 0.000 0.209 326 L C 2.632 179.438 176.870 -0.107 0.000 1.094 326 L CA 1.043 55.787 54.840 -0.160 0.000 0.763 326 L CB -0.692 41.173 42.059 -0.324 0.000 0.908 326 L HN 0.473 nan 8.230 nan 0.000 0.437 327 H N -0.994 118.135 119.070 0.099 0.000 2.357 327 H HA -0.179 4.378 4.556 0.001 0.000 0.301 327 H C 2.100 177.554 175.328 0.211 0.000 1.082 327 H CA 1.876 58.036 56.048 0.187 0.000 1.342 327 H CB -0.219 29.677 29.762 0.223 0.000 1.389 327 H HN 0.273 nan 8.280 nan 0.000 0.511 328 F N 2.419 122.494 119.950 0.207 0.000 2.069 328 F HA -0.214 4.313 4.527 0.001 0.000 0.298 328 F C 1.972 177.888 175.800 0.193 0.000 1.113 328 F CA 1.611 59.755 58.000 0.241 0.000 1.214 328 F CB -0.249 38.849 39.000 0.164 0.000 0.978 328 F HN -0.022 nan 8.300 nan 0.000 0.474 329 D N -0.327 120.103 120.400 0.050 0.000 2.149 329 D HA -0.162 4.479 4.640 0.001 0.000 0.198 329 D C 2.272 178.286 176.300 -0.476 0.000 0.990 329 D CA 1.954 55.804 54.000 -0.250 0.000 0.839 329 D CB -0.716 39.919 40.800 -0.276 0.000 0.948 329 D HN 0.334 nan 8.370 nan 0.000 0.460 330 T N -0.387 113.972 114.554 -0.326 0.000 2.867 330 T HA -0.135 4.216 4.350 0.001 0.000 0.268 330 T C 1.529 176.093 174.700 -0.226 0.000 1.057 330 T CA 1.029 62.910 62.100 -0.366 0.000 1.136 330 T CB -0.069 68.543 68.868 -0.428 0.000 0.874 330 T HN 0.393 nan 8.240 nan 0.000 0.466 331 W N 1.390 122.534 121.300 -0.259 0.000 2.644 331 W HA 0.390 5.050 4.660 0.001 0.000 0.279 331 W C 0.442 176.815 176.519 -0.243 0.000 1.164 331 W CA -0.457 56.779 57.345 -0.183 0.000 1.457 331 W CB -0.420 28.989 29.460 -0.085 0.000 1.087 331 W HN -0.154 nan 8.180 nan 0.000 0.573 332 V N 5.191 124.403 119.914 -1.170 0.000 2.583 332 V HA -0.108 4.012 4.120 0.001 0.000 0.302 332 V C -1.107 174.434 176.094 -0.922 0.000 1.033 332 V CA -0.124 61.188 62.300 -1.647 0.000 1.194 332 V CB 0.963 31.986 31.823 -1.332 0.000 0.879 332 V HN 0.025 nan 8.190 nan 0.000 0.482 333 P HA -0.120 nan 4.420 nan 0.000 0.215 333 P C 0.633 177.779 177.300 -0.258 0.000 1.157 333 P CA 1.322 64.159 63.100 -0.439 0.000 0.868 333 P CB -0.074 31.410 31.700 -0.360 0.000 0.788 334 N N -0.146 118.407 118.700 -0.245 0.000 2.843 334 N HA -0.022 4.718 4.740 0.001 0.000 0.284 334 N C -0.453 175.025 175.510 -0.054 0.000 1.274 334 N CA -0.408 52.565 53.050 -0.130 0.000 1.045 334 N CB -1.073 37.342 38.487 -0.121 0.000 1.370 334 N HN 0.075 nan 8.380 nan 0.000 0.525 335 F N 0.783 120.630 119.950 -0.173 0.000 2.471 335 F HA 0.495 5.022 4.527 0.001 0.000 0.353 335 F C 1.156 176.981 175.800 0.043 0.000 1.113 335 F CA -0.040 57.908 58.000 -0.086 0.000 1.262 335 F CB 1.080 39.989 39.000 -0.152 0.000 1.146 335 F HN 0.128 nan 8.300 nan 0.000 0.578 336 G N 5.414 113.728 108.800 -0.809 0.000 2.850 336 G HA2 0.283 4.244 3.960 0.001 0.000 0.207 336 G HA3 0.283 4.244 3.960 0.001 0.000 0.207 336 G C -0.434 173.971 174.900 -0.825 0.000 1.174 336 G CA 0.371 45.241 45.100 -0.383 0.000 0.844 336 G HN 0.694 nan 8.290 nan 0.000 0.635 337 I N -1.128 118.899 120.570 -0.905 0.000 3.021 337 I HA 0.476 4.647 4.170 0.001 0.000 0.305 337 I C -2.245 173.839 176.117 -0.054 0.000 1.434 337 I CA -0.945 60.051 61.300 -0.506 0.000 0.969 337 I CB 2.412 40.213 38.000 -0.331 0.000 1.328 337 I HN 0.177 nan 8.210 nan 0.000 0.486 338 Q N 3.885 123.789 119.800 0.173 0.000 2.321 338 Q HA 0.355 4.696 4.340 0.001 0.000 0.270 338 Q C -1.266 174.700 176.000 -0.058 0.000 1.032 338 Q CA -0.442 55.467 55.803 0.177 0.000 0.784 338 Q CB 1.706 30.565 28.738 0.203 0.000 1.264 338 Q HN 0.528 nan 8.270 nan 0.000 0.448 339 E N 3.162 123.276 120.200 -0.142 0.000 2.360 339 E HA 0.148 4.498 4.350 0.001 0.000 0.269 339 E C -1.489 174.973 176.600 -0.231 0.000 1.022 339 E CA -0.287 55.743 56.400 -0.617 0.000 0.887 339 E CB 0.549 30.064 29.700 -0.309 0.000 0.990 339 E HN 0.626 nan 8.360 nan 0.000 0.426 340 Y N 5.245 125.315 120.300 -0.383 0.000 2.333 340 Y HA 0.333 4.883 4.550 0.001 0.000 0.324 340 Y C -1.462 174.364 175.900 -0.123 0.000 1.033 340 Y CA -1.020 56.961 58.100 -0.199 0.000 1.224 340 Y CB 0.968 39.346 38.460 -0.138 0.000 1.120 340 Y HN 0.578 nan 8.280 nan 0.000 0.457 341 M N 6.695 126.021 119.600 -0.456 0.000 2.167 341 M HA 0.502 4.982 4.480 0.001 0.000 0.333 341 M C -0.467 175.376 176.300 -0.761 0.000 1.030 341 M CA -0.656 54.279 55.300 -0.609 0.000 0.963 341 M CB 0.892 33.172 32.600 -0.533 0.000 1.589 341 M HN 0.626 nan 8.290 nan 0.000 0.431 342 R N 3.193 123.231 120.500 -0.770 0.000 2.489 342 R HA 0.130 4.470 4.340 0.001 0.000 0.287 342 R C -0.216 175.922 176.300 -0.270 0.000 1.053 342 R CA -0.018 55.767 56.100 -0.525 0.000 1.036 342 R CB 0.306 30.402 30.300 -0.340 0.000 0.966 342 R HN 0.598 nan 8.270 nan 0.000 0.432 343 H N 0.608 119.682 119.070 0.007 0.000 2.544 343 H HA 0.048 4.605 4.556 0.001 0.000 0.365 343 H C 0.699 176.074 175.328 0.079 0.000 1.268 343 H CA 0.117 56.210 56.048 0.075 0.000 1.400 343 H CB 1.020 30.851 29.762 0.114 0.000 1.538 343 H HN 0.594 nan 8.280 nan 0.000 0.597 344 T N -2.163 112.535 114.554 0.240 0.000 2.828 344 T HA 0.003 4.353 4.350 0.001 0.000 0.290 344 T C 1.309 176.097 174.700 0.145 0.000 1.019 344 T CA -0.601 61.584 62.100 0.142 0.000 1.031 344 T CB 1.118 70.044 68.868 0.097 0.000 1.001 344 T HN 0.707 nan 8.240 nan 0.000 0.531 345 E N 0.157 120.419 120.200 0.103 0.000 2.110 345 E HA -0.187 4.164 4.350 0.001 0.000 0.193 345 E C 1.784 178.433 176.600 0.082 0.000 0.988 345 E CA 1.271 57.732 56.400 0.100 0.000 0.804 345 E CB -0.037 29.711 29.700 0.080 0.000 0.745 345 E HN 0.770 nan 8.360 nan 0.000 0.458 346 E N -0.303 119.916 120.200 0.033 0.000 2.110 346 E HA -0.126 4.225 4.350 0.001 0.000 0.193 346 E C 2.021 178.599 176.600 -0.036 0.000 0.988 346 E CA 1.547 57.914 56.400 -0.056 0.000 0.804 346 E CB -0.371 29.169 29.700 -0.267 0.000 0.745 346 E HN 0.166 nan 8.360 nan 0.000 0.458 347 T N 1.064 115.657 114.554 0.065 0.000 2.777 347 T HA -0.120 4.230 4.350 0.001 0.000 0.266 347 T C 1.094 175.914 174.700 0.200 0.000 1.040 347 T CA 1.416 63.625 62.100 0.181 0.000 1.141 347 T CB -0.315 68.713 68.868 0.267 0.000 0.868 347 T HN 0.109 nan 8.240 nan 0.000 0.444 348 D N 1.236 121.753 120.400 0.195 0.000 2.178 348 D HA 0.003 4.644 4.640 0.001 0.000 0.201 348 D C 2.236 178.648 176.300 0.186 0.000 0.980 348 D CA 1.017 55.178 54.000 0.268 0.000 0.842 348 D CB -0.300 40.679 40.800 0.297 0.000 0.948 348 D HN 0.413 nan 8.370 nan 0.000 0.472 349 A N 0.409 123.297 122.820 0.113 0.000 1.897 349 A HA -0.080 4.241 4.320 0.001 0.000 0.215 349 A C 2.456 180.059 177.584 0.032 0.000 1.181 349 A CA 0.811 52.890 52.037 0.070 0.000 0.620 349 A CB -0.503 18.543 19.000 0.077 0.000 0.821 349 A HN 0.141 nan 8.150 nan 0.000 0.443 350 V N -1.646 118.257 119.914 -0.018 0.000 2.515 350 V HA -0.082 4.038 4.120 0.001 0.000 0.250 350 V C 0.440 176.279 176.094 -0.424 0.000 1.058 350 V CA 1.048 63.210 62.300 -0.230 0.000 1.064 350 V CB -0.723 30.886 31.823 -0.357 0.000 0.675 350 V HN 0.488 nan 8.190 nan 0.000 0.461 351 F N 0.312 120.283 119.950 0.036 0.000 2.449 351 F HA 0.455 4.982 4.527 0.001 0.000 0.329 351 F C -2.477 173.417 175.800 0.157 0.000 1.245 351 F CA -2.968 55.063 58.000 0.051 0.000 1.193 351 F CB 0.233 39.192 39.000 -0.069 0.000 1.425 351 F HN 0.019 nan 8.300 nan 0.000 0.544 352 P HA 0.020 nan 4.420 nan 0.000 0.264 352 P C -0.613 176.787 177.300 0.168 0.000 1.183 352 P CA 0.661 63.822 63.100 0.101 0.000 0.763 352 P CB 0.377 32.112 31.700 0.059 0.000 0.807 353 H N 0.725 119.789 119.070 -0.010 0.000 3.008 353 H HA 0.319 4.875 4.556 0.001 0.000 0.354 353 H C -0.426 174.866 175.328 -0.060 0.000 1.252 353 H CA -0.910 55.108 56.048 -0.050 0.000 1.117 353 H CB 1.213 30.795 29.762 -0.299 0.000 1.857 353 H HN 0.287 nan 8.280 nan 0.000 0.547 354 D N 0.186 120.683 120.400 0.161 0.000 2.363 354 D HA 0.001 4.642 4.640 0.001 0.000 0.214 354 D C 0.200 176.745 176.300 0.408 0.000 1.093 354 D CA -0.297 53.827 54.000 0.206 0.000 0.837 354 D CB -0.423 40.529 40.800 0.252 0.000 0.948 354 D HN 0.447 nan 8.370 nan 0.000 0.507 355 Y N -0.000 120.566 120.300 0.444 0.000 2.307 355 Y HA 0.592 5.143 4.550 0.001 0.000 0.324 355 Y C -0.306 175.902 175.900 0.513 0.000 1.238 355 Y CA -1.978 56.340 58.100 0.363 0.000 1.280 355 Y CB 0.417 38.941 38.460 0.106 0.000 1.248 355 Y HN 0.051 nan 8.280 nan 0.000 0.508 356 W N 2.640 124.186 121.300 0.409 0.000 3.062 356 W HA 0.697 5.358 4.660 0.001 0.000 0.336 356 W C -2.585 174.164 176.519 0.382 0.000 1.224 356 W CA -1.971 55.576 57.345 0.335 0.000 1.159 356 W CB 0.924 30.493 29.460 0.182 0.000 1.454 356 W HN 0.617 nan 8.180 nan 0.000 0.569 357 F N 2.427 122.560 119.950 0.305 0.000 2.469 357 F HA 0.628 5.155 4.527 0.001 0.000 0.332 357 F C -0.639 175.330 175.800 0.282 0.000 1.103 357 F CA -0.910 57.171 58.000 0.135 0.000 0.979 357 F CB 1.753 40.827 39.000 0.124 0.000 1.137 357 F HN 0.580 nan 8.300 nan 0.000 0.463 358 E N 5.663 125.499 120.200 -0.607 0.000 2.367 358 E HA 0.168 4.519 4.350 0.001 0.000 0.292 358 E C -1.060 175.233 176.600 -0.511 0.000 0.900 358 E CA -0.646 55.557 56.400 -0.329 0.000 0.807 358 E CB 1.000 30.793 29.700 0.155 0.000 1.337 358 E HN 0.738 nan 8.360 nan 0.000 0.394 359 K N 3.429 123.515 120.400 -0.522 0.000 3.419 359 K HA -0.251 4.070 4.320 0.001 0.000 0.272 359 K C 0.424 176.777 176.600 -0.411 0.000 0.973 359 K CA 1.149 57.242 56.287 -0.322 0.000 0.749 359 K CB -1.823 30.603 32.500 -0.124 0.000 1.403 359 K HN 1.080 nan 8.250 nan 0.000 0.456 360 G N -0.158 108.236 108.800 -0.677 0.000 2.153 360 G HA2 -0.302 3.658 3.960 0.001 0.000 0.252 360 G HA3 -0.302 3.658 3.960 0.001 0.000 0.252 360 G C -0.307 174.380 174.900 -0.354 0.000 0.994 360 G CA 0.874 45.715 45.100 -0.433 0.000 0.698 360 G HN 0.575 nan 8.290 nan 0.000 0.521 361 E N -0.948 118.882 120.200 -0.617 0.000 2.314 361 E HA 0.653 5.003 4.350 0.001 0.000 0.272 361 E C -0.237 175.947 176.600 -0.693 0.000 0.884 361 E CA -0.891 55.153 56.400 -0.593 0.000 0.753 361 E CB 2.031 31.291 29.700 -0.733 0.000 1.213 361 E HN 0.165 nan 8.360 nan 0.000 0.432 362 L N 2.077 122.901 121.223 -0.666 0.000 2.352 362 L HA 0.600 4.941 4.340 0.001 0.000 0.269 362 L C -0.963 175.291 176.870 -1.027 0.000 1.034 362 L CA -0.644 53.836 54.840 -0.599 0.000 0.806 362 L CB 0.732 42.480 42.059 -0.520 0.000 1.244 362 L HN 0.476 nan 8.230 nan 0.000 0.447 363 F N 0.546 119.984 119.950 -0.854 0.000 2.581 363 F HA 0.438 4.965 4.527 0.001 0.000 0.311 363 F C -0.169 175.091 175.800 -0.899 0.000 1.113 363 F CA -0.684 56.664 58.000 -1.087 0.000 0.935 363 F CB 1.959 39.797 39.000 -1.937 0.000 1.232 363 F HN -0.014 nan 8.300 nan 0.000 0.445 364 V N 2.482 122.158 119.914 -0.397 0.000 2.617 364 V HA 0.811 4.931 4.120 0.001 0.000 0.298 364 V C 0.330 176.478 176.094 0.089 0.000 1.048 364 V CA -0.089 62.099 62.300 -0.186 0.000 0.964 364 V CB 1.526 33.107 31.823 -0.403 0.000 1.004 364 V HN 0.861 nan 8.190 nan 0.000 0.466 365 G N 3.086 112.079 108.800 0.322 0.000 2.525 365 G HA2 0.343 4.303 3.960 0.001 0.000 0.287 365 G HA3 0.343 4.303 3.960 0.001 0.000 0.287 365 G C 0.144 175.292 174.900 0.412 0.000 1.350 365 G CA -0.187 45.195 45.100 0.469 0.000 1.039 365 G HN 0.693 nan 8.290 nan 0.000 0.513 366 E N -0.383 120.017 120.200 0.333 0.000 2.501 366 E HA 0.091 4.442 4.350 0.001 0.000 0.201 366 E C 0.499 177.215 176.600 0.192 0.000 1.016 366 E CA 0.043 56.609 56.400 0.276 0.000 0.920 366 E CB 0.255 30.079 29.700 0.206 0.000 1.023 366 E HN 0.299 nan 8.360 nan 0.000 0.474 367 T N 3.711 118.388 114.554 0.206 0.000 2.902 367 T HA 0.118 4.469 4.350 0.001 0.000 0.301 367 T C -2.421 172.344 174.700 0.108 0.000 1.012 367 T CA -0.942 61.243 62.100 0.141 0.000 1.151 367 T CB 0.625 69.586 68.868 0.156 0.000 0.946 367 T HN -0.089 nan 8.240 nan 0.000 0.542 368 P HA 0.309 nan 4.420 nan 0.000 0.264 368 P C 0.766 178.041 177.300 -0.042 0.000 1.183 368 P CA 1.006 64.096 63.100 -0.016 0.000 0.763 368 P CB 0.261 31.940 31.700 -0.034 0.000 0.807 369 G N 3.129 111.876 108.800 -0.089 0.000 2.512 369 G HA2 -0.178 3.782 3.960 0.001 0.000 0.210 369 G HA3 -0.178 3.782 3.960 0.001 0.000 0.210 369 G C 0.140 174.951 174.900 -0.148 0.000 1.295 369 G CA 0.143 45.148 45.100 -0.158 0.000 0.934 369 G HN 0.690 nan 8.290 nan 0.000 0.554 370 H N -0.072 119.000 119.070 0.003 0.000 2.526 370 H HA 0.482 5.038 4.556 0.001 0.000 0.274 370 H C 1.961 177.498 175.328 0.348 0.000 0.999 370 H CA 0.801 56.869 56.048 0.033 0.000 1.157 370 H CB -0.049 29.788 29.762 0.125 0.000 1.407 370 H HN 2.364 nan 8.280 nan 0.000 0.568 371 G N -0.151 108.917 108.800 0.447 0.000 2.184 371 G HA2 -0.283 3.677 3.960 0.001 0.000 0.264 371 G HA3 -0.283 3.677 3.960 0.001 0.000 0.264 371 G C -0.084 175.078 174.900 0.437 0.000 0.975 371 G CA 0.403 45.759 45.100 0.427 0.000 0.642 371 G HN 0.454 nan 8.290 nan 0.000 0.536 372 V N 0.081 120.361 119.914 0.610 0.000 2.815 372 V HA 0.865 4.985 4.120 0.001 0.000 0.314 372 V C -0.115 176.260 176.094 0.468 0.000 1.064 372 V CA -0.598 61.987 62.300 0.475 0.000 0.952 372 V CB 2.036 34.061 31.823 0.336 0.000 1.020 372 V HN 0.288 nan 8.190 nan 0.000 0.439 373 D N 0.809 121.434 120.400 0.376 0.000 2.626 373 D HA 0.554 5.195 4.640 0.001 0.000 0.278 373 D C -1.545 174.934 176.300 0.299 0.000 1.211 373 D CA -0.436 53.770 54.000 0.343 0.000 0.903 373 D CB 2.704 43.667 40.800 0.271 0.000 1.408 373 D HN 0.548 nan 8.370 nan 0.000 0.454 374 I N 0.861 121.546 120.570 0.192 0.000 2.498 374 I HA 0.262 4.432 4.170 0.001 0.000 0.290 374 I C -1.250 174.836 176.117 -0.052 0.000 1.032 374 I CA -0.621 60.679 61.300 -0.000 0.000 1.073 374 I CB 1.785 39.781 38.000 -0.006 0.000 1.251 374 I HN 0.127 nan 8.210 nan 0.000 0.426 375 D N 6.991 127.319 120.400 -0.121 0.000 2.468 375 D HA 0.109 4.749 4.640 0.001 0.000 0.218 375 D C 0.882 177.132 176.300 -0.082 0.000 1.155 375 D CA 0.113 54.072 54.000 -0.067 0.000 0.924 375 D CB 0.924 41.696 40.800 -0.046 0.000 1.029 375 D HN 0.595 nan 8.370 nan 0.000 0.515 376 E N 2.166 122.327 120.200 -0.065 0.000 2.118 376 E HA -0.232 4.118 4.350 0.001 0.000 0.195 376 E C 1.391 177.970 176.600 -0.036 0.000 0.992 376 E CA 0.882 57.249 56.400 -0.054 0.000 0.804 376 E CB 0.292 29.959 29.700 -0.054 0.000 0.741 376 E HN 0.630 nan 8.360 nan 0.000 0.458 377 E N 0.753 120.935 120.200 -0.030 0.000 2.051 377 E HA -0.214 4.137 4.350 0.001 0.000 0.192 377 E C 2.154 178.738 176.600 -0.027 0.000 0.991 377 E CA 0.762 57.147 56.400 -0.026 0.000 0.799 377 E CB -0.002 29.686 29.700 -0.020 0.000 0.748 377 E HN 0.100 nan 8.360 nan 0.000 0.449 378 L N 0.739 121.953 121.223 -0.015 0.000 2.093 378 L HA -0.029 4.312 4.340 0.001 0.000 0.208 378 L C 2.227 179.130 176.870 0.055 0.000 1.085 378 L CA 2.040 56.887 54.840 0.012 0.000 0.755 378 L CB -0.696 41.394 42.059 0.051 0.000 0.904 378 L HN 0.200 nan 8.230 nan 0.000 0.435 379 A N -0.334 122.505 122.820 0.033 0.000 1.940 379 A HA -0.148 4.173 4.320 0.001 0.000 0.219 379 A C 2.401 180.040 177.584 0.091 0.000 1.176 379 A CA 1.705 53.788 52.037 0.075 0.000 0.631 379 A CB -1.143 17.837 19.000 -0.033 0.000 0.814 379 A HN 0.555 nan 8.150 nan 0.000 0.446 380 A N -0.703 122.129 122.820 0.019 0.000 2.121 380 A HA -0.069 4.252 4.320 0.001 0.000 0.218 380 A C 1.828 179.382 177.584 -0.051 0.000 1.154 380 A CA 1.414 53.452 52.037 0.001 0.000 0.679 380 A CB -0.233 18.758 19.000 -0.015 0.000 0.795 380 A HN 0.357 nan 8.150 nan 0.000 0.458 381 K N -0.975 119.335 120.400 -0.150 0.000 2.432 381 K HA 0.018 4.338 4.320 0.001 0.000 0.196 381 K C -0.775 175.532 176.600 -0.489 0.000 1.038 381 K CA 0.489 56.562 56.287 -0.356 0.000 0.986 381 K CB -0.147 32.028 32.500 -0.542 0.000 0.782 381 K HN 0.615 nan 8.250 nan 0.000 0.485 382 Y N 2.234 122.552 120.300 0.030 0.000 2.842 382 Y HA 0.237 4.788 4.550 0.001 0.000 0.334 382 Y C -2.216 173.718 175.900 0.056 0.000 1.019 382 Y CA -3.241 54.884 58.100 0.042 0.000 1.258 382 Y CB 0.759 39.253 38.460 0.056 0.000 1.106 382 Y HN -0.044 nan 8.280 nan 0.000 0.545 383 P HA -0.092 nan 4.420 nan 0.000 0.269 383 P C -0.309 177.084 177.300 0.155 0.000 1.209 383 P CA -0.098 63.083 63.100 0.135 0.000 0.776 383 P CB 1.067 32.818 31.700 0.085 0.000 0.876 384 Y N 2.822 123.153 120.300 0.052 0.000 2.811 384 Y HA 0.018 4.569 4.550 0.001 0.000 0.334 384 Y C 0.489 176.395 175.900 0.011 0.000 1.247 384 Y CA 0.694 58.811 58.100 0.029 0.000 1.526 384 Y CB 0.370 38.842 38.460 0.019 0.000 1.284 384 Y HN 0.330 nan 8.280 nan 0.000 0.586 385 K N 8.326 128.267 120.400 -0.764 0.000 2.578 385 K HA 0.419 4.739 4.320 0.001 0.000 0.250 385 K C -2.994 173.098 176.600 -0.846 0.000 0.955 385 K CA -2.199 53.725 56.287 -0.605 0.000 0.825 385 K CB 1.569 33.906 32.500 -0.272 0.000 1.151 385 K HN 0.365 nan 8.250 nan 0.000 0.432 386 P HA -0.000 nan 4.420 nan 0.000 0.262 386 P C -1.550 175.547 177.300 -0.339 0.000 1.182 386 P CA 0.161 62.976 63.100 -0.476 0.000 0.761 386 P CB 0.870 32.458 31.700 -0.186 0.000 0.795 387 A N 3.538 126.131 122.820 -0.379 0.000 2.488 387 A HA 0.609 4.929 4.320 0.001 0.000 0.295 387 A C -1.706 175.708 177.584 -0.283 0.000 1.045 387 A CA -0.447 51.449 52.037 -0.234 0.000 0.703 387 A CB 0.809 19.695 19.000 -0.191 0.000 1.271 387 A HN 0.376 nan 8.150 nan 0.000 0.400 388 Y N 1.143 121.388 120.300 -0.092 0.000 2.487 388 Y HA 0.620 5.171 4.550 0.001 0.000 0.337 388 Y C 0.455 176.256 175.900 -0.164 0.000 1.076 388 Y CA -0.686 57.354 58.100 -0.100 0.000 1.115 388 Y CB 1.602 40.006 38.460 -0.092 0.000 1.235 388 Y HN 0.613 nan 8.280 nan 0.000 0.468 389 L N 4.883 126.098 121.223 -0.015 0.000 2.436 389 L HA 0.326 4.667 4.340 0.001 0.000 0.265 389 L C -1.962 174.652 176.870 -0.427 0.000 1.168 389 L CA -1.782 52.891 54.840 -0.278 0.000 0.815 389 L CB 0.741 42.661 42.059 -0.230 0.000 1.109 389 L HN 0.397 nan 8.230 nan 0.000 0.462 390 P HA 0.195 nan 4.420 nan 0.000 0.276 390 P C -1.018 175.891 177.300 -0.652 0.000 1.261 390 P CA -0.257 62.413 63.100 -0.716 0.000 0.800 390 P CB 1.319 32.540 31.700 -0.798 0.000 1.066 391 V N -3.622 116.118 119.914 -0.291 0.000 3.113 391 V HA 0.964 5.084 4.120 0.001 0.000 0.316 391 V C -0.706 175.449 176.094 0.101 0.000 1.125 391 V CA -1.350 60.927 62.300 -0.039 0.000 1.026 391 V CB 1.232 33.046 31.823 -0.015 0.000 1.080 391 V HN 0.791 nan 8.190 nan 0.000 0.444 392 A N 1.989 124.948 122.820 0.231 0.000 2.414 392 A HA 0.950 5.271 4.320 0.001 0.000 0.306 392 A C -0.461 177.288 177.584 0.274 0.000 1.054 392 A CA -0.967 51.242 52.037 0.286 0.000 0.724 392 A CB 1.741 20.970 19.000 0.382 0.000 1.267 392 A HN 0.923 nan 8.150 nan 0.000 0.418 393 R N 1.177 121.817 120.500 0.234 0.000 2.744 393 R HA 0.590 4.931 4.340 0.001 0.000 0.279 393 R C -0.782 175.606 176.300 0.147 0.000 0.977 393 R CA -0.776 55.441 56.100 0.195 0.000 0.906 393 R CB 1.832 32.203 30.300 0.118 0.000 1.197 393 R HN 0.694 nan 8.270 nan 0.000 0.463 394 L N 1.430 122.691 121.223 0.064 0.000 2.475 394 L HA 0.119 4.459 4.340 0.001 0.000 0.250 394 L C 1.593 178.441 176.870 -0.038 0.000 1.224 394 L CA 0.023 54.825 54.840 -0.064 0.000 0.821 394 L CB 0.370 42.296 42.059 -0.221 0.000 1.141 394 L HN 0.680 nan 8.230 nan 0.000 0.494 395 E N 0.413 120.564 120.200 -0.082 0.000 2.204 395 E HA -0.219 4.131 4.350 0.001 0.000 0.195 395 E C 0.861 177.435 176.600 -0.043 0.000 0.990 395 E CA 1.311 57.674 56.400 -0.062 0.000 0.821 395 E CB -0.025 29.621 29.700 -0.090 0.000 0.750 395 E HN 0.668 nan 8.360 nan 0.000 0.477 396 D N -1.185 119.187 120.400 -0.047 0.000 2.339 396 D HA 0.027 4.668 4.640 0.001 0.000 0.217 396 D C 1.240 177.537 176.300 -0.005 0.000 1.050 396 D CA 0.729 54.713 54.000 -0.027 0.000 0.856 396 D CB 0.464 41.245 40.800 -0.031 0.000 0.922 396 D HN 0.185 nan 8.370 nan 0.000 0.518 397 G N -0.461 108.342 108.800 0.005 0.000 2.179 397 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 397 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 397 G C 0.338 175.270 174.900 0.054 0.000 0.990 397 G CA 0.074 45.191 45.100 0.027 0.000 0.646 397 G HN 0.401 nan 8.290 nan 0.000 0.517 398 T N 3.712 118.300 114.554 0.057 0.000 2.829 398 T HA 0.421 4.772 4.350 0.001 0.000 0.293 398 T C 1.000 175.819 174.700 0.197 0.000 0.970 398 T CA 0.095 62.263 62.100 0.114 0.000 1.168 398 T CB 0.665 69.599 68.868 0.109 0.000 0.911 398 T HN 0.191 nan 8.240 nan 0.000 0.535 399 M N 3.717 123.434 119.600 0.194 0.000 2.260 399 M HA 0.091 4.572 4.480 0.001 0.000 0.348 399 M C 0.041 176.567 176.300 0.377 0.000 1.342 399 M CA 0.480 55.908 55.300 0.214 0.000 1.040 399 M CB -0.075 32.605 32.600 0.132 0.000 1.810 399 M HN 0.722 nan 8.290 nan 0.000 0.453 400 W N 3.288 124.625 121.300 0.062 0.000 3.518 400 W HA 0.342 5.003 4.660 0.001 0.000 0.331 400 W C -0.683 175.862 176.519 0.044 0.000 1.205 400 W CA -0.625 56.752 57.345 0.054 0.000 0.956 400 W CB 1.574 31.078 29.460 0.072 0.000 1.645 400 W HN 0.405 nan 8.180 nan 0.000 0.615 401 N N 1.965 120.492 118.700 -0.288 0.000 2.437 401 N HA 0.093 4.833 4.740 0.001 0.000 0.259 401 N C -0.620 174.908 175.510 0.030 0.000 0.983 401 N CA -0.284 52.648 53.050 -0.197 0.000 0.937 401 N CB 1.160 39.405 38.487 -0.404 0.000 1.122 401 N HN 0.340 nan 8.380 nan 0.000 0.499 402 W N 0.000 121.296 121.300 -0.006 0.000 2.388 402 W HA 0.000 4.661 4.660 0.001 0.000 0.303 402 W CA 0.000 57.364 57.345 0.032 0.000 1.226 402 W CB 0.000 29.476 29.460 0.027 0.000 1.126 402 W HN 0.000 nan 8.180 nan 0.000 0.535