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_B 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 -0.020 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 K N 4.133 124.523 120.400 -0.016 0.000 2.508 2 K HA 0.653 4.973 4.320 -0.000 0.000 0.260 2 K C -1.299 175.295 176.600 -0.010 0.000 0.949 2 K CA -0.828 55.448 56.287 -0.018 0.000 0.834 2 K CB 2.727 35.217 32.500 -0.017 0.000 1.365 2 K HN 0.613 nan 8.250 nan 0.000 0.437 3 I N 2.182 122.744 120.570 -0.013 0.000 2.416 3 I HA -0.008 4.162 4.170 -0.000 0.000 0.288 3 I C 1.279 177.397 176.117 0.002 0.000 1.051 3 I CA 0.144 61.443 61.300 -0.001 0.000 1.375 3 I CB 1.126 39.124 38.000 -0.004 0.000 1.407 3 I HN 0.853 nan 8.210 nan 0.000 0.516 4 T N 2.032 116.592 114.554 0.011 0.000 3.037 4 T HA 0.499 4.848 4.350 -0.000 0.000 0.251 4 T C 0.394 175.099 174.700 0.009 0.000 1.079 4 T CA 0.006 62.111 62.100 0.009 0.000 1.067 4 T CB 0.459 69.335 68.868 0.012 0.000 0.948 4 T HN 0.657 nan 8.240 nan 0.000 0.496 5 A N 0.115 122.944 122.820 0.015 0.000 2.599 5 A HA 0.798 5.118 4.320 -0.000 0.000 0.294 5 A C -1.517 176.081 177.584 0.024 0.000 1.055 5 A CA -0.583 51.462 52.037 0.014 0.000 0.683 5 A CB 0.780 19.784 19.000 0.007 0.000 1.278 5 A HN 0.935 nan 8.150 nan 0.000 0.412 6 A N 1.952 124.787 122.820 0.025 0.000 2.702 6 A HA 0.679 4.998 4.320 -0.000 0.000 0.305 6 A C -0.305 177.300 177.584 0.035 0.000 1.213 6 A CA -0.431 51.630 52.037 0.040 0.000 0.745 6 A CB 0.494 19.522 19.000 0.048 0.000 1.161 6 A HN 0.713 nan 8.150 nan 0.000 0.445 7 R N 0.815 121.333 120.500 0.030 0.000 2.474 7 R HA 0.632 4.972 4.340 -0.000 0.000 0.295 7 R C -0.876 175.449 176.300 0.042 0.000 0.980 7 R CA -0.704 55.411 56.100 0.025 0.000 0.934 7 R CB 2.157 32.460 30.300 0.005 0.000 1.101 7 R HN 0.357 nan 8.270 nan 0.000 0.469 8 V N 4.768 124.707 119.914 0.042 0.000 2.394 8 V HA 0.389 4.509 4.120 -0.000 0.000 0.282 8 V C 0.085 176.212 176.094 0.054 0.000 1.031 8 V CA -0.513 61.822 62.300 0.059 0.000 0.881 8 V CB 1.362 33.217 31.823 0.054 0.000 0.982 8 V HN 0.588 nan 8.190 nan 0.000 0.451 9 I N 6.020 126.638 120.570 0.080 0.000 2.406 9 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 9 I C -0.556 175.636 176.117 0.124 0.000 0.999 9 I CA -0.370 60.980 61.300 0.083 0.000 1.124 9 I CB 1.804 39.850 38.000 0.076 0.000 1.289 9 I HN 0.426 nan 8.210 nan 0.000 0.441 10 I N 4.862 125.499 120.570 0.112 0.000 2.441 10 I HA 0.558 4.728 4.170 -0.000 0.000 0.295 10 I C -0.040 176.191 176.117 0.190 0.000 0.994 10 I CA -0.330 61.062 61.300 0.153 0.000 1.144 10 I CB 2.173 40.225 38.000 0.086 0.000 1.314 10 I HN 0.503 nan 8.210 nan 0.000 0.445 11 T N 3.743 118.453 114.554 0.261 0.000 2.821 11 T HA 0.351 4.701 4.350 -0.000 0.000 0.306 11 T C -1.773 173.091 174.700 0.273 0.000 1.313 11 T CA -0.398 61.859 62.100 0.263 0.000 1.012 11 T CB 1.679 70.684 68.868 0.228 0.000 1.298 11 T HN 0.723 nan 8.240 nan 0.000 0.502 12 C N 5.830 125.270 119.300 0.234 0.000 3.445 12 C HA 0.559 5.019 4.460 -0.000 0.000 0.213 12 C C -2.427 172.588 174.990 0.042 0.000 1.319 12 C CA -1.393 57.693 59.018 0.113 0.000 1.402 12 C CB 0.185 27.952 27.740 0.046 0.000 1.819 12 C HN 0.639 nan 8.230 nan 0.000 0.491 13 P HA 0.311 nan 4.420 nan 0.000 0.212 13 P C 0.885 178.091 177.300 -0.156 0.000 1.816 13 P CA 1.227 64.051 63.100 -0.460 0.000 0.944 13 P CB -0.133 31.277 31.700 -0.485 0.000 1.896 14 G N 1.215 109.965 108.800 -0.084 0.000 2.352 14 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.204 14 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.204 14 G C 0.093 174.955 174.900 -0.064 0.000 1.004 14 G CA -0.039 45.042 45.100 -0.031 0.000 0.648 14 G HN 0.712 nan 8.290 nan 0.000 0.491 15 R N -0.795 119.622 120.500 -0.138 0.000 2.741 15 R HA 0.545 4.884 4.340 -0.000 0.000 0.276 15 R C -1.432 174.600 176.300 -0.447 0.000 1.028 15 R CA -0.910 55.020 56.100 -0.284 0.000 0.865 15 R CB -0.115 29.989 30.300 -0.327 0.000 1.268 15 R HN 0.019 nan 8.270 nan 0.000 0.475 16 N N 0.467 118.920 118.700 -0.413 0.000 2.520 16 N HA 0.332 5.072 4.740 -0.000 0.000 0.273 16 N C -1.227 174.002 175.510 -0.468 0.000 1.155 16 N CA 0.432 53.321 53.050 -0.268 0.000 0.967 16 N CB 0.334 38.787 38.487 -0.057 0.000 1.092 16 N HN 0.287 nan 8.380 nan 0.000 0.457 17 F N 0.017 120.071 119.950 0.173 0.000 2.581 17 F HA 0.359 4.886 4.527 -0.000 0.000 0.311 17 F C -0.172 175.743 175.800 0.192 0.000 1.113 17 F CA -0.860 57.239 58.000 0.166 0.000 0.935 17 F CB 1.446 40.579 39.000 0.220 0.000 1.232 17 F HN -0.015 nan 8.300 nan 0.000 0.445 18 V N 2.125 122.247 119.914 0.348 0.000 2.495 18 V HA 0.722 4.842 4.120 -0.000 0.000 0.298 18 V C -0.471 175.762 176.094 0.233 0.000 1.031 18 V CA -0.482 61.963 62.300 0.241 0.000 0.871 18 V CB 2.094 34.011 31.823 0.156 0.000 0.988 18 V HN 0.832 nan 8.190 nan 0.000 0.432 19 T N 5.430 120.120 114.554 0.226 0.000 2.893 19 T HA 0.617 4.967 4.350 -0.000 0.000 0.293 19 T C -0.978 173.819 174.700 0.163 0.000 1.027 19 T CA -0.396 61.833 62.100 0.216 0.000 0.988 19 T CB 1.796 70.853 68.868 0.316 0.000 1.043 19 T HN 0.444 nan 8.240 nan 0.000 0.461 20 L N 2.835 124.150 121.223 0.154 0.000 2.307 20 L HA 0.690 5.030 4.340 -0.000 0.000 0.284 20 L C -0.387 176.566 176.870 0.137 0.000 1.023 20 L CA -0.384 54.535 54.840 0.131 0.000 0.810 20 L CB 1.068 43.205 42.059 0.129 0.000 1.231 20 L HN 0.558 nan 8.230 nan 0.000 0.423 21 K N 6.032 126.492 120.400 0.100 0.000 2.394 21 K HA 0.528 4.848 4.320 -0.000 0.000 0.260 21 K C -1.400 175.245 176.600 0.075 0.000 0.967 21 K CA -0.456 55.883 56.287 0.085 0.000 0.855 21 K CB 0.897 33.396 32.500 -0.002 0.000 1.101 21 K HN 0.700 nan 8.250 nan 0.000 0.433 22 I N 4.248 124.888 120.570 0.116 0.000 2.312 22 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 22 I C -0.112 176.079 176.117 0.122 0.000 1.008 22 I CA -0.496 60.864 61.300 0.099 0.000 1.226 22 I CB 1.456 39.514 38.000 0.096 0.000 1.371 22 I HN 0.590 nan 8.210 nan 0.000 0.468 23 E N 4.284 124.534 120.200 0.084 0.000 2.214 23 E HA 0.496 4.846 4.350 -0.000 0.000 0.274 23 E C -0.367 176.275 176.600 0.071 0.000 0.977 23 E CA -0.656 55.805 56.400 0.101 0.000 0.827 23 E CB 2.102 31.834 29.700 0.053 0.000 1.130 23 E HN 0.627 nan 8.360 nan 0.000 0.394 24 T N -2.061 112.538 114.554 0.075 0.000 2.926 24 T HA 0.183 4.533 4.350 -0.000 0.000 0.289 24 T C 0.324 175.044 174.700 0.033 0.000 1.054 24 T CA -0.885 61.239 62.100 0.040 0.000 1.015 24 T CB 1.197 70.081 68.868 0.027 0.000 1.167 24 T HN 0.462 nan 8.240 nan 0.000 0.526 25 D N -0.552 119.858 120.400 0.017 0.000 2.324 25 D HA -0.010 4.630 4.640 -0.000 0.000 0.235 25 D C 0.817 177.124 176.300 0.011 0.000 1.095 25 D CA 0.209 54.217 54.000 0.013 0.000 0.871 25 D CB -0.065 40.738 40.800 0.005 0.000 0.906 25 D HN 0.689 nan 8.370 nan 0.000 0.522 26 Q N -0.494 119.314 119.800 0.012 0.000 2.157 26 Q HA 0.356 4.695 4.340 -0.000 0.000 0.229 26 Q C 0.923 176.930 176.000 0.011 0.000 0.827 26 Q CA 0.057 55.863 55.803 0.006 0.000 1.055 26 Q CB 1.188 29.923 28.738 -0.005 0.000 1.157 26 Q HN 0.369 nan 8.270 nan 0.000 0.482 27 G N 0.995 109.813 108.800 0.031 0.000 2.990 27 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.225 27 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.225 27 G C 0.380 175.314 174.900 0.058 0.000 1.304 27 G CA 0.233 45.361 45.100 0.047 0.000 0.816 27 G HN 0.365 nan 8.290 nan 0.000 0.528 28 V N 2.626 122.539 119.914 -0.002 0.000 2.901 28 V HA 0.519 4.638 4.120 -0.000 0.000 0.307 28 V C 0.281 176.385 176.094 0.017 0.000 1.084 28 V CA 0.806 63.062 62.300 -0.073 0.000 1.184 28 V CB 0.368 32.139 31.823 -0.088 0.000 0.941 28 V HN 1.360 nan 8.190 nan 0.000 0.493 29 Y N 3.475 123.776 120.300 0.001 0.000 2.615 29 Y HA 0.925 5.475 4.550 -0.000 0.000 0.341 29 Y C -0.168 175.738 175.900 0.010 0.000 1.089 29 Y CA -0.989 57.117 58.100 0.011 0.000 1.049 29 Y CB 1.469 39.943 38.460 0.023 0.000 1.296 29 Y HN 0.818 nan 8.280 nan 0.000 0.470 30 G N 1.029 110.024 108.800 0.325 0.000 2.619 30 G HA2 0.675 4.635 3.960 -0.000 0.000 0.296 30 G HA3 0.675 4.635 3.960 -0.000 0.000 0.296 30 G C -1.739 173.345 174.900 0.307 0.000 1.334 30 G CA -1.037 44.200 45.100 0.228 0.000 0.934 30 G HN 1.185 nan 8.290 nan 0.000 0.476 31 I N -1.378 119.396 120.570 0.341 0.000 2.828 31 I HA 0.967 5.136 4.170 -0.000 0.000 0.302 31 I C -0.076 176.266 176.117 0.375 0.000 1.101 31 I CA -1.227 60.279 61.300 0.342 0.000 1.031 31 I CB 2.619 40.833 38.000 0.356 0.000 1.231 31 I HN 0.781 nan 8.210 nan 0.000 0.427 32 G N 2.133 111.084 108.800 0.252 0.000 2.659 32 G HA2 0.410 4.370 3.960 -0.000 0.000 0.296 32 G HA3 0.410 4.370 3.960 -0.000 0.000 0.296 32 G C -2.091 172.888 174.900 0.131 0.000 1.369 32 G CA -0.422 44.793 45.100 0.193 0.000 0.937 32 G HN 0.719 nan 8.290 nan 0.000 0.485 33 D N 0.132 120.574 120.400 0.071 0.000 2.304 33 D HA 0.552 5.192 4.640 -0.000 0.000 0.250 33 D C 0.645 176.999 176.300 0.089 0.000 1.107 33 D CA 0.177 54.205 54.000 0.047 0.000 0.885 33 D CB 1.690 42.474 40.800 -0.027 0.000 1.192 33 D HN 0.496 nan 8.370 nan 0.000 0.436 34 A N 2.581 125.466 122.820 0.108 0.000 2.624 34 A HA 0.198 4.518 4.320 -0.000 0.000 0.287 34 A C 0.384 178.034 177.584 0.110 0.000 1.087 34 A CA -0.381 51.718 52.037 0.104 0.000 0.964 34 A CB -0.049 19.015 19.000 0.107 0.000 1.231 34 A HN 0.459 nan 8.150 nan 0.000 0.551 35 T N 1.162 115.799 114.554 0.137 0.000 2.817 35 T HA 0.351 4.701 4.350 -0.000 0.000 0.295 35 T C -0.486 174.285 174.700 0.120 0.000 0.958 35 T CA 0.661 62.854 62.100 0.155 0.000 1.157 35 T CB 0.670 69.686 68.868 0.247 0.000 0.898 35 T HN 0.300 nan 8.240 nan 0.000 0.536 36 L N 4.987 126.265 121.223 0.092 0.000 2.417 36 L HA 0.418 4.757 4.340 -0.000 0.000 0.259 36 L C -0.179 176.728 176.870 0.062 0.000 1.023 36 L CA -0.731 54.154 54.840 0.075 0.000 0.901 36 L CB 0.779 42.869 42.059 0.052 0.000 1.227 36 L HN 0.430 nan 8.230 nan 0.000 0.454 37 N N 3.376 122.118 118.700 0.071 0.000 2.301 37 N HA 0.255 4.994 4.740 -0.000 0.000 0.267 37 N C 1.312 176.834 175.510 0.020 0.000 1.304 37 N CA 1.806 54.881 53.050 0.041 0.000 0.851 37 N CB 0.577 39.108 38.487 0.074 0.000 1.070 37 N HN 0.900 nan 8.380 nan 0.000 0.483 38 G N 3.583 112.362 108.800 -0.035 0.000 2.241 38 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 38 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 38 G C 0.537 175.395 174.900 -0.069 0.000 0.998 38 G CA 0.106 45.158 45.100 -0.079 0.000 0.621 38 G HN 0.610 nan 8.290 nan 0.000 0.519 39 R N -0.094 120.400 120.500 -0.010 0.000 2.599 39 R HA 0.306 4.645 4.340 -0.000 0.000 0.451 39 R C 1.153 177.466 176.300 0.021 0.000 0.988 39 R CA 0.326 56.433 56.100 0.011 0.000 1.085 39 R CB 0.269 30.589 30.300 0.032 0.000 1.452 39 R HN 0.409 nan 8.270 nan 0.000 0.596 40 E N 0.882 121.101 120.200 0.031 0.000 2.097 40 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 40 E C 1.599 178.198 176.600 -0.002 0.000 1.000 40 E CA 1.294 57.720 56.400 0.044 0.000 0.804 40 E CB -0.080 29.684 29.700 0.107 0.000 0.740 40 E HN 0.229 nan 8.360 nan 0.000 0.454 41 L N 0.892 122.080 121.223 -0.058 0.000 2.362 41 L HA -0.109 4.230 4.340 -0.000 0.000 0.219 41 L C 2.340 179.200 176.870 -0.017 0.000 1.134 41 L CA 1.060 55.840 54.840 -0.102 0.000 0.807 41 L CB -0.656 41.295 42.059 -0.179 0.000 0.927 41 L HN 0.223 nan 8.230 nan 0.000 0.447 42 S N -0.652 115.059 115.700 0.018 0.000 2.383 42 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 42 S C 1.853 176.515 174.600 0.103 0.000 1.026 42 S CA 0.956 59.192 58.200 0.060 0.000 0.981 42 S CB -0.622 62.611 63.200 0.055 0.000 0.818 42 S HN 0.188 nan 8.310 nan 0.000 0.472 43 V N 1.622 121.580 119.914 0.073 0.000 2.548 43 V HA -0.055 4.065 4.120 -0.000 0.000 0.249 43 V C 2.624 178.793 176.094 0.125 0.000 1.055 43 V CA 1.178 63.533 62.300 0.093 0.000 1.065 43 V CB -0.732 31.121 31.823 0.050 0.000 0.681 43 V HN 0.426 nan 8.190 nan 0.000 0.462 44 V N 0.584 120.540 119.914 0.071 0.000 2.332 44 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 44 V C 2.709 178.843 176.094 0.067 0.000 1.055 44 V CA 2.203 64.533 62.300 0.050 0.000 1.038 44 V CB -1.020 30.793 31.823 -0.017 0.000 0.651 44 V HN 0.564 nan 8.190 nan 0.000 0.450 45 A N -1.282 121.582 122.820 0.075 0.000 1.873 45 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 45 A C 2.144 179.815 177.584 0.146 0.000 1.186 45 A CA 1.849 53.929 52.037 0.072 0.000 0.616 45 A CB -0.844 18.200 19.000 0.073 0.000 0.823 45 A HN 0.591 nan 8.150 nan 0.000 0.442 46 Y N 0.353 120.718 120.300 0.109 0.000 2.102 46 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 46 Y C 2.075 178.061 175.900 0.143 0.000 1.178 46 Y CA 2.192 60.390 58.100 0.164 0.000 1.146 46 Y CB -0.174 38.342 38.460 0.093 0.000 0.968 46 Y HN 0.251 nan 8.280 nan 0.000 0.504 47 L N -0.679 120.725 121.223 0.301 0.000 2.034 47 L HA -0.213 4.127 4.340 -0.000 0.000 0.203 47 L C 2.621 179.543 176.870 0.087 0.000 1.074 47 L CA 1.675 56.635 54.840 0.201 0.000 0.748 47 L CB -0.733 41.426 42.059 0.168 0.000 0.905 47 L HN 0.196 nan 8.230 nan 0.000 0.439 48 Q N -0.242 119.587 119.800 0.049 0.000 2.061 48 Q HA -0.221 4.118 4.340 -0.000 0.000 0.204 48 Q C 1.970 177.923 176.000 -0.079 0.000 0.984 48 Q CA 1.625 57.424 55.803 -0.007 0.000 0.846 48 Q CB 0.229 28.960 28.738 -0.011 0.000 0.902 48 Q HN 0.365 nan 8.270 nan 0.000 0.421 49 E N -1.249 118.851 120.200 -0.166 0.000 2.318 49 E HA -0.060 4.289 4.350 -0.000 0.000 0.193 49 E C 1.410 177.639 176.600 -0.619 0.000 0.998 49 E CA 0.787 56.946 56.400 -0.402 0.000 0.859 49 E CB 0.283 29.657 29.700 -0.544 0.000 0.812 49 E HN 0.535 nan 8.360 nan 0.000 0.492 50 H N -1.080 117.942 119.070 -0.079 0.000 2.179 50 H HA 0.192 4.748 4.556 -0.000 0.000 0.246 50 H C 2.227 177.520 175.328 -0.058 0.000 0.904 50 H CA 0.450 56.430 56.048 -0.113 0.000 1.113 50 H CB 0.155 29.758 29.762 -0.266 0.000 1.396 50 H HN -0.103 nan 8.280 nan 0.000 0.484 51 V N 1.993 121.959 119.914 0.087 0.000 2.270 51 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 51 V C 2.868 179.027 176.094 0.107 0.000 1.043 51 V CA 1.762 64.137 62.300 0.125 0.000 1.014 51 V CB -1.067 30.870 31.823 0.190 0.000 0.645 51 V HN 0.428 nan 8.190 nan 0.000 0.447 52 A N 0.750 123.618 122.820 0.080 0.000 1.903 52 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 52 A C 0.586 178.192 177.584 0.038 0.000 1.191 52 A CA 2.507 54.578 52.037 0.056 0.000 0.638 52 A CB -2.062 16.962 19.000 0.040 0.000 0.823 52 A HN 0.542 nan 8.150 nan 0.000 0.451 53 P HA -0.083 nan 4.420 nan 0.000 0.219 53 P C 1.318 178.639 177.300 0.034 0.000 1.146 53 P CA 1.169 64.280 63.100 0.018 0.000 0.808 53 P CB -0.230 31.472 31.700 0.004 0.000 0.779 54 C N -1.749 117.591 119.300 0.067 0.000 2.464 54 C HA 0.053 4.513 4.460 -0.000 0.000 0.278 54 C C 2.558 177.548 174.990 -0.001 0.000 1.375 54 C CA 0.347 59.417 59.018 0.086 0.000 1.761 54 C CB -1.657 26.229 27.740 0.243 0.000 1.944 54 C HN 0.202 nan 8.230 nan 0.000 0.509 55 L N 0.706 121.935 121.223 0.010 0.000 2.217 55 L HA 0.009 4.348 4.340 -0.000 0.000 0.211 55 L C 0.777 177.625 176.870 -0.036 0.000 1.107 55 L CA 0.546 55.369 54.840 -0.028 0.000 0.783 55 L CB -0.548 41.520 42.059 0.015 0.000 0.919 55 L HN 0.234 nan 8.230 nan 0.000 0.442 56 I N 1.451 122.012 120.570 -0.016 0.000 2.821 56 I HA -0.046 4.124 4.170 -0.000 0.000 0.294 56 I C 1.520 177.619 176.117 -0.030 0.000 1.210 56 I CA 1.333 62.624 61.300 -0.015 0.000 1.430 56 I CB -0.553 37.444 38.000 -0.006 0.000 1.356 56 I HN 0.424 nan 8.210 nan 0.000 0.563 57 G N 5.607 114.390 108.800 -0.028 0.000 2.241 57 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 57 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 57 G C 0.444 175.314 174.900 -0.049 0.000 0.998 57 G CA -0.135 44.945 45.100 -0.033 0.000 0.621 57 G HN 0.490 nan 8.290 nan 0.000 0.519 58 M N 0.975 120.534 119.600 -0.069 0.000 2.228 58 M HA 0.324 4.804 4.480 -0.000 0.000 0.326 58 M C 0.126 176.388 176.300 -0.063 0.000 1.122 58 M CA -0.286 54.960 55.300 -0.089 0.000 1.161 58 M CB 0.442 32.960 32.600 -0.138 0.000 1.437 58 M HN 0.142 nan 8.290 nan 0.000 0.465 59 D N 3.404 123.766 120.400 -0.064 0.000 2.352 59 D HA 0.141 4.781 4.640 -0.000 0.000 0.245 59 D C -1.615 174.650 176.300 -0.059 0.000 1.224 59 D CA -2.035 51.934 54.000 -0.053 0.000 0.879 59 D CB 0.903 41.674 40.800 -0.048 0.000 1.057 59 D HN 0.242 nan 8.370 nan 0.000 0.491 60 P HA -0.112 nan 4.420 nan 0.000 0.225 60 P C 0.907 178.150 177.300 -0.095 0.000 1.148 60 P CA 0.590 63.654 63.100 -0.060 0.000 0.779 60 P CB 0.379 32.055 31.700 -0.039 0.000 0.780 61 R N -0.018 120.426 120.500 -0.092 0.000 2.189 61 R HA 0.053 4.393 4.340 -0.000 0.000 0.218 61 R C 1.317 177.534 176.300 -0.139 0.000 1.074 61 R CA 0.416 56.444 56.100 -0.120 0.000 0.991 61 R CB -0.269 29.978 30.300 -0.087 0.000 0.883 61 R HN 0.207 nan 8.270 nan 0.000 0.457 62 R N 1.500 121.938 120.500 -0.103 0.000 4.138 62 R HA 0.145 4.485 4.340 -0.000 0.000 0.206 62 R C 0.875 177.126 176.300 -0.083 0.000 1.667 62 R CA -0.128 55.923 56.100 -0.081 0.000 1.481 62 R CB -0.064 30.209 30.300 -0.045 0.000 1.388 62 R HN 0.217 nan 8.270 nan 0.000 0.776 63 I N 0.528 120.994 120.570 -0.174 0.000 2.127 63 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 63 I C 2.399 178.522 176.117 0.009 0.000 1.075 63 I CA 1.409 62.596 61.300 -0.188 0.000 1.334 63 I CB -0.112 37.549 38.000 -0.566 0.000 1.040 63 I HN 0.370 nan 8.210 nan 0.000 0.405 64 E N 1.374 121.580 120.200 0.010 0.000 2.058 64 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 64 E C 1.676 178.395 176.600 0.198 0.000 0.997 64 E CA 1.986 58.452 56.400 0.111 0.000 0.801 64 E CB -0.215 29.519 29.700 0.057 0.000 0.746 64 E HN 0.435 nan 8.360 nan 0.000 0.450 65 D N -1.068 119.409 120.400 0.128 0.000 2.117 65 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 65 D C 1.675 178.097 176.300 0.203 0.000 0.987 65 D CA 1.327 55.416 54.000 0.150 0.000 0.829 65 D CB -0.089 40.758 40.800 0.077 0.000 0.961 65 D HN 0.214 nan 8.370 nan 0.000 0.460 66 I N -0.358 120.305 120.570 0.155 0.000 2.315 66 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 66 I C 1.907 178.189 176.117 0.275 0.000 1.117 66 I CA 0.773 62.172 61.300 0.164 0.000 1.404 66 I CB -0.735 37.310 38.000 0.075 0.000 1.071 66 I HN 0.304 nan 8.210 nan 0.000 0.419 67 W N 1.311 122.690 121.300 0.132 0.000 2.335 67 W HA -0.243 4.417 4.660 -0.000 0.000 0.311 67 W C 2.520 179.162 176.519 0.205 0.000 1.213 67 W CA 1.486 58.925 57.345 0.158 0.000 1.274 67 W CB -0.094 29.441 29.460 0.125 0.000 1.148 67 W HN 0.072 nan 8.180 nan 0.000 0.498 68 Q N -0.841 119.315 119.800 0.593 0.000 2.167 68 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 68 Q C 1.915 178.082 176.000 0.280 0.000 0.970 68 Q CA 1.793 57.888 55.803 0.487 0.000 0.855 68 Q CB -1.304 27.676 28.738 0.404 0.000 0.911 68 Q HN 0.585 nan 8.270 nan 0.000 0.438 69 Y N 1.054 121.434 120.300 0.133 0.000 2.114 69 Y HA -0.219 4.330 4.550 -0.000 0.000 0.284 69 Y C 2.201 178.115 175.900 0.023 0.000 1.143 69 Y CA 1.403 59.545 58.100 0.070 0.000 1.135 69 Y CB -0.096 38.401 38.460 0.061 0.000 0.980 69 Y HN -0.148 nan 8.280 nan 0.000 0.499 70 V N -0.454 119.542 119.914 0.136 0.000 2.453 70 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 70 V C 1.932 177.949 176.094 -0.128 0.000 1.048 70 V CA 1.973 64.277 62.300 0.007 0.000 1.049 70 V CB -1.017 30.841 31.823 0.058 0.000 0.672 70 V HN 0.562 nan 8.190 nan 0.000 0.457 71 Y N 1.438 121.526 120.300 -0.354 0.000 2.153 71 Y HA -0.151 4.398 4.550 -0.000 0.000 0.289 71 Y C 2.717 178.503 175.900 -0.190 0.000 1.127 71 Y CA 1.747 59.598 58.100 -0.414 0.000 1.131 71 Y CB -0.120 37.860 38.460 -0.801 0.000 0.995 71 Y HN 0.063 nan 8.280 nan 0.000 0.505 72 R N -0.668 119.767 120.500 -0.108 0.000 2.075 72 R HA 0.004 4.343 4.340 -0.000 0.000 0.226 72 R C 2.557 178.734 176.300 -0.205 0.000 1.114 72 R CA 0.955 56.969 56.100 -0.144 0.000 0.972 72 R CB -0.937 29.391 30.300 0.046 0.000 0.869 72 R HN 0.464 nan 8.270 nan 0.000 0.437 73 G N 1.083 109.733 108.800 -0.249 0.000 2.479 73 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 73 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 73 G C 1.494 176.250 174.900 -0.241 0.000 1.115 73 G CA 0.791 45.689 45.100 -0.336 0.000 0.757 73 G HN 0.397 nan 8.290 nan 0.000 0.560 74 A N -1.218 121.484 122.820 -0.197 0.000 2.067 74 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 74 A C 1.528 179.048 177.584 -0.106 0.000 1.158 74 A CA 1.730 53.714 52.037 -0.089 0.000 0.661 74 A CB -0.319 18.675 19.000 -0.010 0.000 0.801 74 A HN 0.912 nan 8.150 nan 0.000 0.452 75 Y N -3.269 116.797 120.300 -0.391 0.000 2.802 75 Y HA -0.316 4.234 4.550 -0.000 0.000 0.485 75 Y C -0.233 175.311 175.900 -0.594 0.000 1.190 75 Y CA 1.746 59.498 58.100 -0.580 0.000 2.757 75 Y CB -1.605 36.352 38.460 -0.839 0.000 0.919 75 Y HN 0.426 nan 8.280 nan 0.000 0.540 76 W N 4.940 126.147 121.300 -0.155 0.000 2.433 76 W HA 0.573 5.233 4.660 -0.000 0.000 0.331 76 W C 0.405 176.790 176.519 -0.223 0.000 1.110 76 W CA -0.498 56.731 57.345 -0.192 0.000 1.450 76 W CB 0.316 29.735 29.460 -0.067 0.000 1.348 76 W HN -0.087 nan 8.180 nan 0.000 0.415 77 R N 2.974 123.376 120.500 -0.162 0.000 2.528 77 R HA 0.710 5.050 4.340 -0.000 0.000 0.271 77 R C 0.355 176.599 176.300 -0.093 0.000 1.056 77 R CA -0.894 55.039 56.100 -0.277 0.000 1.117 77 R CB 0.803 30.847 30.300 -0.426 0.000 1.085 77 R HN 0.533 nan 8.270 nan 0.000 0.530 78 R N -0.581 119.895 120.500 -0.040 0.000 3.917 78 R HA -0.147 4.192 4.340 -0.000 0.000 0.464 78 R C -0.284 176.039 176.300 0.039 0.000 0.241 78 R CA 0.614 56.777 56.100 0.105 0.000 1.459 78 R CB -1.273 29.114 30.300 0.146 0.000 1.084 78 R HN 1.097 nan 8.270 nan 0.000 0.525 79 G N -0.937 107.894 108.800 0.051 0.000 2.640 79 G HA2 -0.019 3.940 3.960 -0.000 0.000 0.686 79 G HA3 -0.019 3.940 3.960 -0.000 0.000 0.686 79 G C -2.089 172.810 174.900 -0.002 0.000 1.229 79 G CA -0.467 44.642 45.100 0.015 0.000 0.796 79 G HN 0.400 nan 8.290 nan 0.000 0.654 80 P HA -0.092 nan 4.420 nan 0.000 0.215 80 P C 2.033 179.306 177.300 -0.045 0.000 1.157 80 P CA 1.932 65.034 63.100 0.003 0.000 0.868 80 P CB 0.104 31.815 31.700 0.018 0.000 0.788 81 V N 0.425 120.288 119.914 -0.086 0.000 2.270 81 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 81 V C 2.719 178.573 176.094 -0.400 0.000 1.043 81 V CA 2.662 64.860 62.300 -0.169 0.000 1.014 81 V CB -2.034 29.716 31.823 -0.121 0.000 0.645 81 V HN 0.159 nan 8.190 nan 0.000 0.447 82 T N 0.271 114.554 114.554 -0.450 0.000 2.635 82 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 82 T C 1.889 176.391 174.700 -0.330 0.000 1.040 82 T CA 1.761 63.502 62.100 -0.600 0.000 1.156 82 T CB -0.321 68.397 68.868 -0.251 0.000 0.863 82 T HN 0.193 nan 8.240 nan 0.000 0.430 83 M N 0.449 119.964 119.600 -0.142 0.000 2.394 83 M HA 0.149 4.629 4.480 -0.000 0.000 0.264 83 M C 2.219 178.509 176.300 -0.017 0.000 1.073 83 M CA 1.010 56.287 55.300 -0.039 0.000 1.111 83 M CB -1.000 31.627 32.600 0.046 0.000 1.401 83 M HN 0.034 nan 8.290 nan 0.000 0.448 84 R N 0.608 121.079 120.500 -0.047 0.000 2.090 84 R HA 0.074 4.414 4.340 -0.000 0.000 0.228 84 R C 2.262 178.564 176.300 0.002 0.000 1.110 84 R CA 1.595 57.696 56.100 0.001 0.000 0.973 84 R CB -0.645 29.655 30.300 -0.000 0.000 0.869 84 R HN 0.369 nan 8.270 nan 0.000 0.440 85 A N 0.294 123.070 122.820 -0.074 0.000 1.873 85 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 85 A C 2.159 179.769 177.584 0.043 0.000 1.186 85 A CA 1.335 53.371 52.037 -0.001 0.000 0.616 85 A CB -0.546 18.434 19.000 -0.033 0.000 0.823 85 A HN 0.270 nan 8.150 nan 0.000 0.442 86 I N -0.219 120.344 120.570 -0.013 0.000 2.226 86 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 86 I C 2.980 179.151 176.117 0.090 0.000 1.100 86 I CA 1.055 62.341 61.300 -0.023 0.000 1.374 86 I CB -0.373 37.516 38.000 -0.185 0.000 1.057 86 I HN 0.374 nan 8.210 nan 0.000 0.413 87 A N 0.801 123.693 122.820 0.120 0.000 1.902 87 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 87 A C 2.550 180.240 177.584 0.176 0.000 1.181 87 A CA 1.916 54.062 52.037 0.182 0.000 0.623 87 A CB -0.798 18.289 19.000 0.145 0.000 0.818 87 A HN 0.443 nan 8.150 nan 0.000 0.443 88 A N -0.620 122.284 122.820 0.140 0.000 1.902 88 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 88 A C 2.242 179.926 177.584 0.167 0.000 1.181 88 A CA 1.801 53.925 52.037 0.146 0.000 0.623 88 A CB -0.920 18.156 19.000 0.127 0.000 0.818 88 A HN 0.386 nan 8.150 nan 0.000 0.443 89 V N 0.322 120.330 119.914 0.157 0.000 2.295 89 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 89 V C 2.330 178.537 176.094 0.187 0.000 1.049 89 V CA 2.516 64.909 62.300 0.154 0.000 1.024 89 V CB -0.827 31.076 31.823 0.133 0.000 0.648 89 V HN 0.700 nan 8.190 nan 0.000 0.447 90 D N -0.669 119.881 120.400 0.251 0.000 2.117 90 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 90 D C 2.213 178.746 176.300 0.388 0.000 0.987 90 D CA 1.535 55.744 54.000 0.348 0.000 0.829 90 D CB -0.112 40.992 40.800 0.506 0.000 0.961 90 D HN 0.317 nan 8.370 nan 0.000 0.460 91 M N -0.191 119.611 119.600 0.337 0.000 2.117 91 M HA -0.126 4.353 4.480 -0.000 0.000 0.262 91 M C 2.289 178.807 176.300 0.364 0.000 1.065 91 M CA 1.482 56.995 55.300 0.356 0.000 1.114 91 M CB -0.180 32.571 32.600 0.252 0.000 1.361 91 M HN 0.123 nan 8.290 nan 0.000 0.408 92 A N 0.295 123.280 122.820 0.275 0.000 1.933 92 A HA -0.115 4.204 4.320 -0.000 0.000 0.218 92 A C 2.039 179.712 177.584 0.148 0.000 1.175 92 A CA 1.283 53.457 52.037 0.228 0.000 0.628 92 A CB -0.842 18.271 19.000 0.189 0.000 0.814 92 A HN 0.464 nan 8.150 nan 0.000 0.444 93 L N -2.927 118.360 121.223 0.107 0.000 2.109 93 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 93 L C 2.522 179.337 176.870 -0.091 0.000 1.086 93 L CA 1.022 55.845 54.840 -0.029 0.000 0.760 93 L CB -0.468 41.529 42.059 -0.104 0.000 0.910 93 L HN 0.601 nan 8.230 nan 0.000 0.437 94 W N 0.537 121.874 121.300 0.062 0.000 2.467 94 W HA -0.172 4.487 4.660 -0.000 0.000 0.275 94 W C 2.325 178.827 176.519 -0.028 0.000 1.239 94 W CA 0.831 58.189 57.345 0.022 0.000 1.266 94 W CB -0.069 29.420 29.460 0.047 0.000 1.112 94 W HN 0.195 nan 8.180 nan 0.000 0.576 95 D N 0.413 120.919 120.400 0.177 0.000 2.097 95 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 95 D C 1.900 178.149 176.300 -0.084 0.000 0.989 95 D CA 1.519 55.471 54.000 -0.081 0.000 0.827 95 D CB -0.300 40.365 40.800 -0.225 0.000 0.966 95 D HN 0.088 nan 8.370 nan 0.000 0.456 96 I N 0.040 120.586 120.570 -0.040 0.000 2.226 96 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 96 I C 2.495 178.572 176.117 -0.067 0.000 1.100 96 I CA 0.960 62.222 61.300 -0.062 0.000 1.374 96 I CB -0.213 37.762 38.000 -0.042 0.000 1.057 96 I HN 0.013 nan 8.210 nan 0.000 0.413 97 K N 1.141 121.502 120.400 -0.064 0.000 2.057 97 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 97 K C 2.174 178.766 176.600 -0.014 0.000 1.049 97 K CA 1.469 57.718 56.287 -0.063 0.000 0.931 97 K CB -0.092 32.329 32.500 -0.133 0.000 0.714 97 K HN 0.299 nan 8.250 nan 0.000 0.440 98 A N 1.236 124.066 122.820 0.016 0.000 1.930 98 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 98 A C 1.848 179.395 177.584 -0.061 0.000 1.175 98 A CA 1.457 53.481 52.037 -0.021 0.000 0.627 98 A CB -0.272 18.698 19.000 -0.051 0.000 0.815 98 A HN 0.271 nan 8.150 nan 0.000 0.443 99 K N -0.834 119.517 120.400 -0.081 0.000 2.057 99 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 99 K C 2.037 178.593 176.600 -0.073 0.000 1.050 99 K CA 1.631 57.862 56.287 -0.093 0.000 0.935 99 K CB -0.277 32.143 32.500 -0.134 0.000 0.715 99 K HN 0.481 nan 8.250 nan 0.000 0.439 100 M N 0.128 119.688 119.600 -0.066 0.000 2.213 100 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 100 M C 2.151 178.424 176.300 -0.044 0.000 1.062 100 M CA 1.278 56.545 55.300 -0.054 0.000 1.105 100 M CB -0.127 32.441 32.600 -0.054 0.000 1.385 100 M HN 0.165 nan 8.290 nan 0.000 0.417 101 A N -0.279 122.516 122.820 -0.041 0.000 2.169 101 A HA 0.321 4.641 4.320 -0.000 0.000 0.212 101 A C 1.656 179.217 177.584 -0.039 0.000 1.153 101 A CA 0.829 52.845 52.037 -0.035 0.000 0.756 101 A CB -0.717 18.265 19.000 -0.029 0.000 0.813 101 A HN 0.618 nan 8.150 nan 0.000 0.471 102 G N -1.236 107.538 108.800 -0.044 0.000 2.176 102 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 102 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 102 G C -0.024 174.849 174.900 -0.045 0.000 1.024 102 G CA 0.811 45.887 45.100 -0.040 0.000 0.755 102 G HN 0.501 nan 8.290 nan 0.000 0.507 103 M N 0.113 119.675 119.600 -0.064 0.000 2.619 103 M HA 0.501 4.981 4.480 -0.000 0.000 0.297 103 M C -2.552 173.671 176.300 -0.128 0.000 1.229 103 M CA -2.365 52.877 55.300 -0.097 0.000 0.860 103 M CB 2.780 35.306 32.600 -0.124 0.000 1.741 103 M HN -0.092 nan 8.290 nan 0.000 0.462 104 P HA 0.036 nan 4.420 nan 0.000 0.271 104 P C 0.449 177.551 177.300 -0.330 0.000 1.218 104 P CA -0.350 62.669 63.100 -0.135 0.000 0.780 104 P CB 0.962 32.679 31.700 0.028 0.000 0.901 105 L N 4.633 125.565 121.223 -0.486 0.000 2.051 105 L HA -0.258 4.082 4.340 -0.000 0.000 0.214 105 L C 2.519 179.264 176.870 -0.207 0.000 1.076 105 L CA 2.135 56.731 54.840 -0.407 0.000 0.758 105 L CB -2.007 39.720 42.059 -0.553 0.000 0.890 105 L HN 0.472 nan 8.230 nan 0.000 0.433 106 Y N -1.539 118.823 120.300 0.104 0.000 2.315 106 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 106 Y C 2.191 178.109 175.900 0.030 0.000 1.154 106 Y CA 1.351 59.536 58.100 0.141 0.000 1.229 106 Y CB -1.181 37.440 38.460 0.268 0.000 0.980 106 Y HN 0.286 nan 8.280 nan 0.000 0.540 107 Q N 0.420 119.901 119.800 -0.531 0.000 2.119 107 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 107 Q C 2.162 178.064 176.000 -0.164 0.000 0.972 107 Q CA 1.296 56.907 55.803 -0.321 0.000 0.847 107 Q CB -0.306 28.196 28.738 -0.393 0.000 0.903 107 Q HN 0.541 nan 8.270 nan 0.000 0.433 108 L N 0.067 121.183 121.223 -0.178 0.000 2.217 108 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 108 L C 2.187 178.907 176.870 -0.250 0.000 1.107 108 L CA 0.994 55.758 54.840 -0.127 0.000 0.783 108 L CB -0.513 41.538 42.059 -0.013 0.000 0.919 108 L HN 0.126 nan 8.230 nan 0.000 0.442 109 L N -1.170 119.802 121.223 -0.418 0.000 2.376 109 L HA 0.066 4.405 4.340 -0.000 0.000 0.219 109 L C 1.488 177.778 176.870 -0.967 0.000 1.133 109 L CA 0.992 55.327 54.840 -0.842 0.000 0.816 109 L CB -0.465 40.982 42.059 -1.019 0.000 0.933 109 L HN 0.515 nan 8.230 nan 0.000 0.449 110 G N -1.470 107.083 108.800 -0.411 0.000 2.870 110 G HA2 0.195 4.154 3.960 -0.000 0.000 0.216 110 G HA3 0.195 4.154 3.960 -0.000 0.000 0.216 110 G C 0.448 175.470 174.900 0.204 0.000 0.973 110 G CA -0.323 44.732 45.100 -0.074 0.000 0.807 110 G HN 0.653 nan 8.290 nan 0.000 0.573 111 G N -0.544 108.394 108.800 0.229 0.000 2.712 111 G HA2 0.191 4.151 3.960 -0.000 0.000 0.683 111 G HA3 0.191 4.151 3.960 -0.000 0.000 0.683 111 G C -0.219 174.935 174.900 0.422 0.000 1.320 111 G CA 0.203 45.508 45.100 0.341 0.000 0.847 111 G HN 1.065 nan 8.290 nan 0.000 0.553 112 R N 0.078 120.765 120.500 0.311 0.000 2.442 112 R HA 0.503 4.843 4.340 -0.000 0.000 0.291 112 R C 0.956 177.249 176.300 -0.012 0.000 1.069 112 R CA 0.459 56.578 56.100 0.031 0.000 1.022 112 R CB 0.246 30.488 30.300 -0.097 0.000 0.976 112 R HN 0.448 nan 8.270 nan 0.000 0.443 113 S N 4.083 119.718 115.700 -0.109 0.000 2.512 113 S HA 0.113 4.583 4.470 -0.000 0.000 0.216 113 S C -0.199 174.309 174.600 -0.153 0.000 1.006 113 S CA -0.198 57.918 58.200 -0.139 0.000 0.915 113 S CB 0.225 63.282 63.200 -0.238 0.000 0.824 113 S HN 0.750 nan 8.310 nan 0.000 0.497 114 R N -0.170 120.212 120.500 -0.197 0.000 2.752 114 R HA 0.483 4.822 4.340 -0.000 0.000 0.271 114 R C -1.144 175.031 176.300 -0.209 0.000 1.026 114 R CA -0.726 55.258 56.100 -0.194 0.000 0.901 114 R CB 0.432 30.582 30.300 -0.250 0.000 1.243 114 R HN -0.202 nan 8.270 nan 0.000 0.463 115 D N 0.378 120.683 120.400 -0.158 0.000 2.429 115 D HA 0.086 4.726 4.640 -0.000 0.000 0.242 115 D C 0.792 176.981 176.300 -0.185 0.000 1.076 115 D CA 1.248 55.191 54.000 -0.095 0.000 0.955 115 D CB -0.324 40.485 40.800 0.015 0.000 1.076 115 D HN 0.596 nan 8.370 nan 0.000 0.448 116 G N 0.111 108.743 108.800 -0.281 0.000 2.437 116 G HA2 0.574 4.534 3.960 -0.000 0.000 0.319 116 G HA3 0.574 4.534 3.960 -0.000 0.000 0.319 116 G C -0.497 173.989 174.900 -0.690 0.000 1.158 116 G CA -0.519 44.106 45.100 -0.793 0.000 0.899 116 G HN 0.075 nan 8.290 nan 0.000 0.502 117 I N 1.620 121.691 120.570 -0.831 0.000 2.328 117 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 117 I C 0.463 176.379 176.117 -0.335 0.000 1.012 117 I CA -0.396 60.527 61.300 -0.627 0.000 1.195 117 I CB 1.675 39.292 38.000 -0.637 0.000 1.350 117 I HN 0.387 nan 8.210 nan 0.000 0.464 118 M N 8.398 127.974 119.600 -0.040 0.000 2.238 118 M HA 0.325 4.805 4.480 -0.000 0.000 0.350 118 M C -0.496 175.850 176.300 0.076 0.000 1.321 118 M CA 0.093 55.406 55.300 0.022 0.000 1.097 118 M CB 0.619 33.276 32.600 0.094 0.000 1.713 118 M HN 0.521 nan 8.290 nan 0.000 0.455 119 V N 3.442 123.374 119.914 0.030 0.000 3.155 119 V HA 0.794 4.914 4.120 -0.000 0.000 0.313 119 V C -1.464 174.736 176.094 0.177 0.000 1.162 119 V CA -0.857 61.490 62.300 0.079 0.000 1.048 119 V CB 1.755 33.647 31.823 0.115 0.000 1.092 119 V HN 0.903 nan 8.190 nan 0.000 0.447 120 Y N -0.481 119.886 120.300 0.111 0.000 2.512 120 Y HA 0.991 5.541 4.550 -0.000 0.000 0.348 120 Y C 0.013 176.002 175.900 0.149 0.000 0.990 120 Y CA -0.577 57.560 58.100 0.061 0.000 1.033 120 Y CB 1.501 39.790 38.460 -0.284 0.000 1.259 120 Y HN 1.048 nan 8.280 nan 0.000 0.461 121 G N 0.460 109.316 108.800 0.094 0.000 2.552 121 G HA2 0.474 4.434 3.960 -0.000 0.000 0.324 121 G HA3 0.474 4.434 3.960 -0.000 0.000 0.324 121 G C -1.896 172.722 174.900 -0.471 0.000 1.217 121 G CA -1.069 43.849 45.100 -0.302 0.000 0.989 121 G HN 0.747 nan 8.290 nan 0.000 0.490 122 H N -0.282 118.363 119.070 -0.707 0.000 2.661 122 H HA 0.580 5.135 4.556 -0.000 0.000 0.290 122 H C 0.256 175.261 175.328 -0.538 0.000 1.082 122 H CA -0.234 55.549 56.048 -0.441 0.000 1.234 122 H CB 1.224 30.886 29.762 -0.167 0.000 1.387 122 H HN 0.604 nan 8.280 nan 0.000 0.476 123 A N 4.453 127.025 122.820 -0.413 0.000 2.260 123 A HA 0.396 4.716 4.320 -0.000 0.000 0.312 123 A C -0.228 177.336 177.584 -0.034 0.000 1.321 123 A CA -0.747 51.190 52.037 -0.168 0.000 0.928 123 A CB -0.032 18.867 19.000 -0.168 0.000 1.158 123 A HN 0.671 nan 8.150 nan 0.000 0.542 124 N N 1.058 119.783 118.700 0.042 0.000 2.335 124 N HA 0.766 5.506 4.740 -0.000 0.000 0.304 124 N C -0.183 175.359 175.510 0.054 0.000 1.135 124 N CA -0.165 52.916 53.050 0.053 0.000 0.817 124 N CB 2.329 40.859 38.487 0.073 0.000 1.294 124 N HN 0.781 nan 8.380 nan 0.000 0.497 125 G N -1.290 107.543 108.800 0.055 0.000 2.698 125 G HA2 0.299 4.259 3.960 -0.000 0.000 0.293 125 G HA3 0.299 4.259 3.960 -0.000 0.000 0.293 125 G C 0.272 175.212 174.900 0.067 0.000 1.437 125 G CA -0.511 44.620 45.100 0.052 0.000 0.852 125 G HN 0.409 nan 8.290 nan 0.000 0.499 126 S N -0.995 114.740 115.700 0.057 0.000 2.489 126 S HA 0.172 4.642 4.470 -0.000 0.000 0.228 126 S C 0.518 175.162 174.600 0.074 0.000 0.995 126 S CA 1.342 59.577 58.200 0.057 0.000 0.934 126 S CB -0.268 62.954 63.200 0.036 0.000 0.771 126 S HN 0.892 nan 8.310 nan 0.000 0.522 127 D N -1.092 119.366 120.400 0.096 0.000 2.643 127 D HA 0.394 5.034 4.640 -0.000 0.000 0.283 127 D C 0.668 177.051 176.300 0.138 0.000 1.242 127 D CA -0.899 53.203 54.000 0.171 0.000 0.863 127 D CB -0.090 40.790 40.800 0.133 0.000 1.382 127 D HN -0.014 nan 8.370 nan 0.000 0.444 128 I N 0.275 120.932 120.570 0.145 0.000 2.163 128 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 128 I C 2.454 178.540 176.117 -0.053 0.000 1.085 128 I CA 1.963 63.225 61.300 -0.063 0.000 1.347 128 I CB -0.497 37.367 38.000 -0.227 0.000 1.044 128 I HN 0.607 nan 8.210 nan 0.000 0.408 129 A N 0.412 123.223 122.820 -0.014 0.000 1.883 129 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 129 A C 2.319 179.899 177.584 -0.006 0.000 1.186 129 A CA 2.253 54.278 52.037 -0.020 0.000 0.624 129 A CB -0.759 18.238 19.000 -0.005 0.000 0.822 129 A HN 0.536 nan 8.150 nan 0.000 0.444 130 E N -1.023 119.184 120.200 0.011 0.000 2.106 130 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 130 E C 1.888 178.498 176.600 0.017 0.000 0.984 130 E CA 1.544 57.953 56.400 0.016 0.000 0.806 130 E CB -0.132 29.583 29.700 0.024 0.000 0.750 130 E HN 0.568 nan 8.360 nan 0.000 0.458 131 T N 0.144 114.701 114.554 0.004 0.000 2.821 131 T HA -0.088 4.261 4.350 -0.000 0.000 0.267 131 T C 1.870 176.560 174.700 -0.016 0.000 1.046 131 T CA 1.042 63.134 62.100 -0.014 0.000 1.139 131 T CB -0.063 68.773 68.868 -0.054 0.000 0.871 131 T HN 0.025 nan 8.240 nan 0.000 0.454 132 V N 1.444 121.346 119.914 -0.020 0.000 2.407 132 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 132 V C 2.527 178.707 176.094 0.143 0.000 1.055 132 V CA 1.724 64.050 62.300 0.043 0.000 1.049 132 V CB -0.502 31.298 31.823 -0.039 0.000 0.662 132 V HN 0.547 nan 8.190 nan 0.000 0.455 133 E N 0.188 120.437 120.200 0.081 0.000 2.047 133 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 133 E C 2.287 178.947 176.600 0.101 0.000 0.987 133 E CA 1.264 57.720 56.400 0.094 0.000 0.799 133 E CB -0.218 29.508 29.700 0.044 0.000 0.752 133 E HN 0.556 nan 8.360 nan 0.000 0.449 134 A N 0.555 123.427 122.820 0.087 0.000 1.908 134 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 134 A C 2.395 180.089 177.584 0.184 0.000 1.181 134 A CA 1.556 53.680 52.037 0.145 0.000 0.627 134 A CB -0.713 18.362 19.000 0.125 0.000 0.818 134 A HN 0.235 nan 8.150 nan 0.000 0.445 135 V N -0.114 119.829 119.914 0.049 0.000 2.343 135 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 135 V C 2.808 178.740 176.094 -0.269 0.000 1.051 135 V CA 1.886 64.127 62.300 -0.099 0.000 1.036 135 V CB -1.447 30.273 31.823 -0.172 0.000 0.654 135 V HN 0.622 nan 8.190 nan 0.000 0.451 136 G N -0.774 107.883 108.800 -0.238 0.000 2.442 136 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.219 136 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.219 136 G C 1.430 176.269 174.900 -0.101 0.000 1.141 136 G CA 1.314 46.246 45.100 -0.280 0.000 0.763 136 G HN 0.664 nan 8.290 nan 0.000 0.554 137 H N -0.481 118.533 119.070 -0.095 0.000 2.321 137 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 137 H C 2.180 177.387 175.328 -0.202 0.000 1.087 137 H CA 1.531 57.501 56.048 -0.130 0.000 1.319 137 H CB -0.438 29.236 29.762 -0.148 0.000 1.379 137 H HN 0.395 nan 8.280 nan 0.000 0.501 138 Y N -0.084 120.017 120.300 -0.332 0.000 2.274 138 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 138 Y C 2.657 178.444 175.900 -0.188 0.000 1.145 138 Y CA 1.364 59.218 58.100 -0.409 0.000 1.203 138 Y CB -0.206 37.975 38.460 -0.464 0.000 0.984 138 Y HN 0.240 nan 8.280 nan 0.000 0.533 139 I N -0.272 120.212 120.570 -0.143 0.000 2.226 139 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 139 I C 1.616 177.709 176.117 -0.040 0.000 1.100 139 I CA 1.362 62.551 61.300 -0.186 0.000 1.374 139 I CB -0.278 37.401 38.000 -0.535 0.000 1.057 139 I HN 0.188 nan 8.210 nan 0.000 0.413 140 D N 0.463 120.816 120.400 -0.078 0.000 2.264 140 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 140 D C 2.087 178.387 176.300 -0.000 0.000 0.966 140 D CA 1.114 55.101 54.000 -0.022 0.000 0.864 140 D CB -0.039 40.753 40.800 -0.013 0.000 0.933 140 D HN 0.358 nan 8.370 nan 0.000 0.499 141 M N -0.819 118.764 119.600 -0.029 0.000 2.618 141 M HA 0.118 4.598 4.480 -0.000 0.000 0.240 141 M C 1.092 177.528 176.300 0.226 0.000 1.123 141 M CA 0.563 55.911 55.300 0.080 0.000 1.060 141 M CB 0.546 33.163 32.600 0.029 0.000 1.535 141 M HN 0.085 nan 8.290 nan 0.000 0.507 142 G N -0.091 108.829 108.800 0.200 0.000 2.157 142 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.239 142 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.239 142 G C -0.293 174.714 174.900 0.180 0.000 0.982 142 G CA -0.536 44.657 45.100 0.156 0.000 0.650 142 G HN 0.403 nan 8.290 nan 0.000 0.527 143 Y N 0.757 121.170 120.300 0.187 0.000 2.411 143 Y HA 0.417 4.967 4.550 -0.000 0.000 0.333 143 Y C 1.825 177.846 175.900 0.202 0.000 1.186 143 Y CA 0.582 58.817 58.100 0.224 0.000 1.381 143 Y CB 0.871 39.487 38.460 0.259 0.000 1.273 143 Y HN 0.108 nan 8.280 nan 0.000 0.546 144 K N 1.888 122.443 120.400 0.259 0.000 2.334 144 K HA 0.428 4.748 4.320 -0.000 0.000 0.195 144 K C -0.023 176.696 176.600 0.198 0.000 1.045 144 K CA 0.518 56.906 56.287 0.169 0.000 1.004 144 K CB 0.526 33.078 32.500 0.088 0.000 0.837 144 K HN 0.535 nan 8.250 nan 0.000 0.510 145 A N 1.271 124.220 122.820 0.214 0.000 2.422 145 A HA 0.667 4.987 4.320 -0.000 0.000 0.302 145 A C -1.408 176.213 177.584 0.062 0.000 1.041 145 A CA -0.722 51.356 52.037 0.069 0.000 0.708 145 A CB 0.963 19.846 19.000 -0.196 0.000 1.257 145 A HN 0.069 nan 8.150 nan 0.000 0.414 146 I N 1.057 121.581 120.570 -0.077 0.000 2.569 146 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 146 I C 0.123 176.096 176.117 -0.239 0.000 1.088 146 I CA -0.287 60.908 61.300 -0.176 0.000 1.047 146 I CB 2.125 40.005 38.000 -0.200 0.000 1.237 146 I HN 0.726 nan 8.210 nan 0.000 0.421 147 R N 4.248 124.568 120.500 -0.300 0.000 2.254 147 R HA 0.820 5.159 4.340 -0.000 0.000 0.318 147 R C -0.868 175.333 176.300 -0.165 0.000 1.031 147 R CA -0.441 55.487 56.100 -0.286 0.000 0.905 147 R CB 1.015 31.073 30.300 -0.404 0.000 1.050 147 R HN 0.828 nan 8.270 nan 0.000 0.456 148 A N 5.129 127.957 122.820 0.014 0.000 2.287 148 A HA 0.371 4.691 4.320 -0.000 0.000 0.317 148 A C -1.003 176.676 177.584 0.158 0.000 1.220 148 A CA -0.729 51.303 52.037 -0.007 0.000 0.835 148 A CB 1.350 20.236 19.000 -0.190 0.000 1.180 148 A HN 0.639 nan 8.150 nan 0.000 0.500 149 Q N 0.911 120.767 119.800 0.093 0.000 2.356 149 Q HA 0.594 4.933 4.340 -0.000 0.000 0.270 149 Q C -0.804 175.272 176.000 0.127 0.000 1.058 149 Q CA -0.334 55.575 55.803 0.176 0.000 0.802 149 Q CB 2.207 31.010 28.738 0.108 0.000 1.303 149 Q HN 0.692 nan 8.270 nan 0.000 0.444 150 T N -0.023 114.642 114.554 0.184 0.000 2.893 150 T HA 0.704 5.054 4.350 -0.000 0.000 0.291 150 T C -0.181 174.648 174.700 0.215 0.000 1.028 150 T CA -0.348 61.852 62.100 0.167 0.000 0.995 150 T CB 1.385 70.348 68.868 0.159 0.000 1.051 150 T HN 0.661 nan 8.240 nan 0.000 0.470 151 G N 1.393 110.292 108.800 0.165 0.000 2.569 151 G HA2 0.512 4.472 3.960 -0.000 0.000 0.249 151 G HA3 0.512 4.472 3.960 -0.000 0.000 0.249 151 G C -0.778 174.171 174.900 0.081 0.000 1.216 151 G CA -0.342 44.831 45.100 0.123 0.000 0.845 151 G HN 0.752 nan 8.290 nan 0.000 0.568 152 V N 2.937 122.838 119.914 -0.022 0.000 2.378 152 V HA 0.258 4.378 4.120 -0.000 0.000 0.288 152 V C -2.043 173.852 176.094 -0.331 0.000 1.016 152 V CA -1.443 60.702 62.300 -0.258 0.000 0.840 152 V CB 1.844 33.575 31.823 -0.153 0.000 0.994 152 V HN 0.572 nan 8.190 nan 0.000 0.431 153 P HA 0.228 nan 4.420 nan 0.000 0.261 153 P C 0.982 178.133 177.300 -0.249 0.000 1.183 153 P CA 1.360 64.263 63.100 -0.328 0.000 0.761 153 P CB 0.506 31.982 31.700 -0.373 0.000 0.785 154 G N 2.215 110.917 108.800 -0.164 0.000 2.179 154 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 154 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 154 G C 0.127 174.948 174.900 -0.132 0.000 0.990 154 G CA -0.314 44.703 45.100 -0.138 0.000 0.646 154 G HN 0.465 nan 8.290 nan 0.000 0.517 174 S N -0.070 115.665 115.700 0.059 0.000 2.374 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.227 174 S C 0.830 175.551 174.600 0.202 0.000 1.037 174 S CA 1.725 59.983 58.200 0.097 0.000 1.024 174 S CB -0.272 62.953 63.200 0.043 0.000 0.861 174 S HN 0.604 nan 8.310 nan 0.000 0.456 175 L N 0.377 121.640 121.223 0.065 0.000 2.350 175 L HA 0.487 4.827 4.340 -0.000 0.000 0.260 175 L C -2.680 174.088 176.870 -0.169 0.000 1.015 175 L CA -2.743 52.000 54.840 -0.160 0.000 0.821 175 L CB 1.916 43.873 42.059 -0.169 0.000 1.370 175 L HN -0.072 nan 8.230 nan 0.000 0.416 176 P HA 0.066 nan 4.420 nan 0.000 0.263 176 P C -0.884 176.327 177.300 -0.149 0.000 1.195 176 P CA 0.142 63.117 63.100 -0.209 0.000 0.762 176 P CB 0.576 32.121 31.700 -0.259 0.000 0.799 177 S N 1.683 117.305 115.700 -0.130 0.000 2.580 177 S HA 0.242 4.712 4.470 -0.000 0.000 0.274 177 S C 0.135 174.682 174.600 -0.088 0.000 1.329 177 S CA -0.546 57.599 58.200 -0.091 0.000 1.036 177 S CB 0.484 63.638 63.200 -0.075 0.000 0.919 177 S HN 0.146 nan 8.310 nan 0.000 0.515 178 V N 3.474 123.366 119.914 -0.037 0.000 2.350 178 V HA 0.424 4.544 4.120 -0.000 0.000 0.276 178 V C 0.604 176.727 176.094 0.049 0.000 1.028 178 V CA -0.705 61.597 62.300 0.003 0.000 0.860 178 V CB 0.987 32.817 31.823 0.011 0.000 0.990 178 V HN 1.031 nan 8.190 nan 0.000 0.453 179 T N 2.116 116.733 114.554 0.106 0.000 2.929 179 T HA 0.767 5.117 4.350 -0.000 0.000 0.284 179 T C 0.287 175.105 174.700 0.197 0.000 1.014 179 T CA -0.332 61.869 62.100 0.169 0.000 1.051 179 T CB 1.847 70.881 68.868 0.276 0.000 1.028 179 T HN 0.798 nan 8.240 nan 0.000 0.485 180 G N 0.813 109.721 108.800 0.180 0.000 2.462 180 G HA2 0.569 4.529 3.960 -0.000 0.000 0.319 180 G HA3 0.569 4.529 3.960 -0.000 0.000 0.319 180 G C -1.606 173.467 174.900 0.288 0.000 1.171 180 G CA -0.977 44.227 45.100 0.173 0.000 0.920 180 G HN 0.833 nan 8.290 nan 0.000 0.499 181 W N 0.599 121.892 121.300 -0.013 0.000 3.363 181 W HA 0.496 5.156 4.660 -0.000 0.000 0.306 181 W C -2.414 174.025 176.519 -0.132 0.000 1.253 181 W CA -0.622 56.693 57.345 -0.050 0.000 1.195 181 W CB 2.360 31.807 29.460 -0.021 0.000 1.366 181 W HN 0.601 nan 8.180 nan 0.000 0.551 182 D N 2.043 121.729 120.400 -1.191 0.000 2.763 182 D HA 0.265 4.905 4.640 -0.000 0.000 0.235 182 D C 0.507 176.126 176.300 -1.135 0.000 1.334 182 D CA -0.127 53.348 54.000 -0.875 0.000 0.950 182 D CB 2.174 42.683 40.800 -0.486 0.000 1.433 182 D HN 0.140 nan 8.370 nan 0.000 0.580 183 T N 1.829 115.981 114.554 -0.668 0.000 2.708 183 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 183 T C 1.785 176.419 174.700 -0.111 0.000 1.037 183 T CA 1.024 62.994 62.100 -0.218 0.000 1.146 183 T CB -0.086 68.856 68.868 0.124 0.000 0.865 183 T HN 0.258 nan 8.240 nan 0.000 0.435 184 R N 1.752 122.178 120.500 -0.123 0.000 2.091 184 R HA -0.015 4.325 4.340 -0.000 0.000 0.238 184 R C 2.097 178.347 176.300 -0.083 0.000 1.136 184 R CA 1.652 57.714 56.100 -0.064 0.000 0.959 184 R CB -0.471 29.788 30.300 -0.068 0.000 0.856 184 R HN 0.363 nan 8.270 nan 0.000 0.437 185 K N -0.399 119.893 120.400 -0.181 0.000 2.026 185 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 185 K C 2.081 178.615 176.600 -0.110 0.000 1.048 185 K CA 1.524 57.709 56.287 -0.170 0.000 0.929 185 K CB -0.265 32.079 32.500 -0.261 0.000 0.713 185 K HN 0.270 nan 8.250 nan 0.000 0.439 186 A N 1.570 124.276 122.820 -0.191 0.000 1.877 186 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 186 A C 2.144 179.843 177.584 0.191 0.000 1.186 186 A CA 1.260 53.306 52.037 0.015 0.000 0.620 186 A CB -0.744 18.247 19.000 -0.015 0.000 0.822 186 A HN 0.168 nan 8.150 nan 0.000 0.443 187 L N -0.091 121.241 121.223 0.181 0.000 2.127 187 L HA -0.216 4.123 4.340 -0.000 0.000 0.211 187 L C 1.787 178.724 176.870 0.111 0.000 1.089 187 L CA 1.215 56.150 54.840 0.159 0.000 0.757 187 L CB -0.582 41.556 42.059 0.132 0.000 0.899 187 L HN 0.399 nan 8.230 nan 0.000 0.434 188 N N -1.739 117.020 118.700 0.098 0.000 2.463 188 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 188 N C 1.356 176.962 175.510 0.160 0.000 1.078 188 N CA 0.766 53.875 53.050 0.097 0.000 0.902 188 N CB 0.184 38.711 38.487 0.066 0.000 0.970 188 N HN 0.355 nan 8.380 nan 0.000 0.451 189 Y N 0.278 120.588 120.300 0.017 0.000 2.594 189 Y HA 0.165 4.715 4.550 -0.000 0.000 0.283 189 Y C 2.051 177.968 175.900 0.027 0.000 1.140 189 Y CA 0.210 58.317 58.100 0.012 0.000 1.261 189 Y CB -0.148 38.312 38.460 0.000 0.000 1.358 189 Y HN -0.271 nan 8.280 nan 0.000 0.513 190 V N 2.031 122.038 119.914 0.155 0.000 2.282 190 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 190 V C -0.654 175.460 176.094 0.033 0.000 1.057 190 V CA 2.573 64.919 62.300 0.078 0.000 1.032 190 V CB -1.829 30.085 31.823 0.153 0.000 0.645 190 V HN 0.270 nan 8.190 nan 0.000 0.447 191 P HA -0.146 nan 4.420 nan 0.000 0.216 191 P C 1.585 178.862 177.300 -0.037 0.000 1.150 191 P CA 1.362 64.527 63.100 0.107 0.000 0.837 191 P CB -0.080 31.702 31.700 0.137 0.000 0.786 192 K N -0.930 119.387 120.400 -0.137 0.000 2.147 192 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 192 K C 1.928 178.304 176.600 -0.373 0.000 1.049 192 K CA 0.932 57.070 56.287 -0.249 0.000 0.936 192 K CB -0.804 31.526 32.500 -0.284 0.000 0.722 192 K HN 0.095 nan 8.250 nan 0.000 0.446 193 L N 0.416 121.383 121.223 -0.427 0.000 1.994 193 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 193 L C 1.804 178.295 176.870 -0.631 0.000 1.071 193 L CA 1.783 56.304 54.840 -0.531 0.000 0.745 193 L CB -0.530 41.182 42.059 -0.578 0.000 0.892 193 L HN 0.011 nan 8.230 nan 0.000 0.431 194 F N 0.187 119.882 119.950 -0.425 0.000 2.325 194 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 194 F C 2.548 177.783 175.800 -0.942 0.000 1.090 194 F CA 1.352 59.033 58.000 -0.531 0.000 1.392 194 F CB -0.474 38.299 39.000 -0.378 0.000 1.053 194 F HN 0.336 nan 8.300 nan 0.000 0.521 195 E N 0.475 120.075 120.200 -1.000 0.000 2.072 195 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 195 E C 1.995 178.347 176.600 -0.414 0.000 0.985 195 E CA 1.254 57.106 56.400 -0.912 0.000 0.801 195 E CB 0.012 29.450 29.700 -0.437 0.000 0.750 195 E HN 0.240 nan 8.360 nan 0.000 0.452 196 E N 0.676 120.660 120.200 -0.360 0.000 2.106 196 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 196 E C 2.333 178.763 176.600 -0.283 0.000 0.984 196 E CA 0.639 56.874 56.400 -0.275 0.000 0.806 196 E CB -0.164 29.380 29.700 -0.260 0.000 0.750 196 E HN 0.399 nan 8.360 nan 0.000 0.458 197 L N 0.603 121.643 121.223 -0.304 0.000 2.017 197 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 197 L C 2.547 179.315 176.870 -0.169 0.000 1.073 197 L CA 1.086 55.811 54.840 -0.193 0.000 0.745 197 L CB -0.309 41.630 42.059 -0.200 0.000 0.894 197 L HN -0.004 nan 8.230 nan 0.000 0.432 198 R N 0.169 120.520 120.500 -0.247 0.000 2.115 198 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 198 R C 2.110 178.303 176.300 -0.179 0.000 1.111 198 R CA 1.003 56.903 56.100 -0.333 0.000 0.976 198 R CB -0.462 29.532 30.300 -0.510 0.000 0.870 198 R HN 0.369 nan 8.270 nan 0.000 0.445 199 K N 0.072 120.385 120.400 -0.145 0.000 2.097 199 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 199 K C 1.390 177.896 176.600 -0.156 0.000 1.050 199 K CA 1.550 57.782 56.287 -0.091 0.000 0.938 199 K CB 0.185 32.628 32.500 -0.094 0.000 0.718 199 K HN 0.026 nan 8.250 nan 0.000 0.442 200 T N -0.575 113.802 114.554 -0.295 0.000 2.894 200 T HA -0.024 4.326 4.350 -0.000 0.000 0.258 200 T C 0.764 175.129 174.700 -0.558 0.000 1.043 200 T CA 0.929 62.721 62.100 -0.513 0.000 1.141 200 T CB -0.085 68.272 68.868 -0.852 0.000 0.873 200 T HN 0.235 nan 8.240 nan 0.000 0.449 201 Y N 0.698 120.952 120.300 -0.077 0.000 2.481 201 Y HA 0.490 5.040 4.550 -0.000 0.000 0.247 201 Y C 1.560 177.458 175.900 -0.003 0.000 1.151 201 Y CA -0.424 57.647 58.100 -0.048 0.000 1.238 201 Y CB 0.012 38.413 38.460 -0.099 0.000 1.179 201 Y HN 0.358 nan 8.280 nan 0.000 0.524 202 G N 0.538 109.376 108.800 0.064 0.000 2.693 202 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 202 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 202 G C -0.114 174.775 174.900 -0.019 0.000 1.354 202 G CA -0.120 45.046 45.100 0.110 0.000 0.873 202 G HN 0.181 nan 8.290 nan 0.000 0.562 203 F N 0.662 120.685 119.950 0.121 0.000 2.639 203 F HA 0.267 4.793 4.527 -0.000 0.000 0.302 203 F C 1.924 177.761 175.800 0.061 0.000 1.097 203 F CA 0.244 58.309 58.000 0.107 0.000 1.294 203 F CB 0.633 39.685 39.000 0.087 0.000 1.027 203 F HN 0.332 nan 8.300 nan 0.000 0.550 204 D N -0.677 119.825 120.400 0.170 0.000 2.183 204 D HA -0.077 4.563 4.640 -0.000 0.000 0.203 204 D C 0.488 176.657 176.300 -0.218 0.000 0.969 204 D CA 1.261 55.249 54.000 -0.019 0.000 0.842 204 D CB -0.109 40.644 40.800 -0.078 0.000 0.957 204 D HN 0.286 nan 8.370 nan 0.000 0.484 205 H N -0.281 118.743 119.070 -0.076 0.000 2.481 205 H HA 0.192 4.748 4.556 -0.000 0.000 0.339 205 H C 0.298 175.543 175.328 -0.138 0.000 1.131 205 H CA -0.335 55.620 56.048 -0.155 0.000 1.301 205 H CB 0.599 30.306 29.762 -0.092 0.000 1.476 205 H HN 0.008 nan 8.280 nan 0.000 0.529 206 H N 2.530 121.655 119.070 0.091 0.000 2.767 206 H HA 0.175 4.731 4.556 -0.000 0.000 0.316 206 H C -0.182 175.123 175.328 -0.038 0.000 1.059 206 H CA 0.008 56.068 56.048 0.020 0.000 1.461 206 H CB 0.328 29.971 29.762 -0.199 0.000 1.475 206 H HN 0.338 nan 8.280 nan 0.000 0.531 207 L N 4.711 126.013 121.223 0.133 0.000 2.341 207 L HA 0.337 4.677 4.340 -0.000 0.000 0.278 207 L C -0.635 176.242 176.870 0.011 0.000 1.005 207 L CA -0.857 54.035 54.840 0.086 0.000 0.818 207 L CB 1.479 43.669 42.059 0.218 0.000 1.259 207 L HN 0.208 nan 8.230 nan 0.000 0.418 208 L N 2.053 123.211 121.223 -0.108 0.000 2.341 208 L HA 0.598 4.938 4.340 -0.000 0.000 0.267 208 L C -0.684 176.223 176.870 0.062 0.000 1.009 208 L CA -0.532 54.157 54.840 -0.252 0.000 0.819 208 L CB 1.730 43.267 42.059 -0.870 0.000 1.323 208 L HN 0.407 nan 8.230 nan 0.000 0.425 209 H N -0.014 119.064 119.070 0.013 0.000 2.771 209 H HA 0.486 5.042 4.556 -0.000 0.000 0.361 209 H C -1.728 173.695 175.328 0.158 0.000 1.108 209 H CA -0.655 55.468 56.048 0.124 0.000 1.201 209 H CB 1.692 31.467 29.762 0.022 0.000 1.681 209 H HN 0.514 nan 8.280 nan 0.000 0.534 210 D N 2.401 122.519 120.400 -0.471 0.000 2.392 210 D HA 0.233 4.873 4.640 -0.000 0.000 0.228 210 D C 1.078 177.145 176.300 -0.389 0.000 1.074 210 D CA 0.002 53.836 54.000 -0.277 0.000 0.838 210 D CB 1.249 41.997 40.800 -0.088 0.000 1.067 210 D HN 0.890 nan 8.370 nan 0.000 0.511 211 G N 2.112 110.802 108.800 -0.182 0.000 2.534 211 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 211 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 211 G C 0.874 175.723 174.900 -0.085 0.000 1.128 211 G CA 0.042 45.171 45.100 0.047 0.000 0.784 211 G HN 0.846 nan 8.290 nan 0.000 0.542 212 H N 1.025 119.847 119.070 -0.414 0.000 2.527 212 H HA -0.188 4.368 4.556 -0.000 0.000 0.321 212 H C 0.444 175.455 175.328 -0.528 0.000 1.092 212 H CA 1.158 56.849 56.048 -0.595 0.000 1.118 212 H CB -1.523 27.919 29.762 -0.534 0.000 1.536 212 H HN 0.793 nan 8.280 nan 0.000 0.407 213 H N -1.846 117.087 119.070 -0.229 0.000 3.010 213 H HA -0.198 4.357 4.556 -0.000 0.000 0.272 213 H C 1.419 176.576 175.328 -0.287 0.000 1.151 213 H CA 1.126 57.042 56.048 -0.221 0.000 1.159 213 H CB -0.770 28.836 29.762 -0.260 0.000 1.295 213 H HN 0.483 nan 8.280 nan 0.000 0.344 214 R N 0.055 120.374 120.500 -0.301 0.000 2.240 214 R HA 0.103 4.443 4.340 -0.000 0.000 0.203 214 R C 0.452 176.634 176.300 -0.198 0.000 1.011 214 R CA 0.562 56.362 56.100 -0.501 0.000 1.007 214 R CB 0.110 29.544 30.300 -1.444 0.000 0.911 214 R HN 0.319 nan 8.270 nan 0.000 0.468 215 Y N 0.186 120.585 120.300 0.165 0.000 2.496 215 Y HA 0.246 4.796 4.550 -0.000 0.000 0.331 215 Y C 1.238 177.234 175.900 0.162 0.000 1.140 215 Y CA -1.013 57.227 58.100 0.234 0.000 1.166 215 Y CB 0.810 39.361 38.460 0.152 0.000 1.249 215 Y HN -0.141 nan 8.280 nan 0.000 0.479 216 T N -2.046 112.719 114.554 0.351 0.000 2.847 216 T HA 0.243 4.592 4.350 -0.000 0.000 0.279 216 T C -2.147 172.635 174.700 0.137 0.000 0.984 216 T CA -1.902 60.327 62.100 0.215 0.000 0.988 216 T CB 1.311 70.308 68.868 0.214 0.000 1.040 216 T HN 0.304 nan 8.240 nan 0.000 0.528 217 P HA -0.149 nan 4.420 nan 0.000 0.215 217 P C 1.866 179.172 177.300 0.010 0.000 1.153 217 P CA 0.823 63.930 63.100 0.012 0.000 0.853 217 P CB 0.014 31.731 31.700 0.029 0.000 0.788 218 Q N 0.534 120.355 119.800 0.035 0.000 2.124 218 Q HA -0.219 4.120 4.340 -0.000 0.000 0.202 218 Q C 1.813 177.816 176.000 0.004 0.000 0.977 218 Q CA 1.855 57.660 55.803 0.003 0.000 0.850 218 Q CB -0.437 28.308 28.738 0.012 0.000 0.901 218 Q HN 0.368 nan 8.270 nan 0.000 0.429 219 E N -0.034 120.210 120.200 0.074 0.000 2.150 219 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 219 E C 1.917 178.504 176.600 -0.021 0.000 0.985 219 E CA 0.833 57.295 56.400 0.104 0.000 0.814 219 E CB -0.090 29.792 29.700 0.303 0.000 0.752 219 E HN 0.438 nan 8.360 nan 0.000 0.466 220 A N 1.576 124.372 122.820 -0.039 0.000 1.930 220 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 220 A C 2.392 179.878 177.584 -0.163 0.000 1.175 220 A CA 1.463 53.391 52.037 -0.182 0.000 0.627 220 A CB -0.508 18.388 19.000 -0.173 0.000 0.815 220 A HN 0.278 nan 8.150 nan 0.000 0.443 221 A N 0.411 123.170 122.820 -0.102 0.000 1.898 221 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 221 A C 2.010 179.546 177.584 -0.081 0.000 1.181 221 A CA 2.032 54.028 52.037 -0.070 0.000 0.620 221 A CB -0.669 18.305 19.000 -0.044 0.000 0.819 221 A HN 0.583 nan 8.150 nan 0.000 0.442 222 N N 0.108 118.755 118.700 -0.089 0.000 2.058 222 N HA -0.154 4.585 4.740 -0.000 0.000 0.191 222 N C 1.608 177.071 175.510 -0.079 0.000 1.037 222 N CA 1.853 54.859 53.050 -0.074 0.000 0.848 222 N CB -0.530 37.929 38.487 -0.046 0.000 1.021 222 N HN 0.310 nan 8.380 nan 0.000 0.422 223 L N 0.502 121.648 121.223 -0.128 0.000 2.017 223 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 223 L C 2.173 178.969 176.870 -0.124 0.000 1.073 223 L CA 2.287 57.035 54.840 -0.154 0.000 0.745 223 L CB -1.300 40.557 42.059 -0.337 0.000 0.894 223 L HN 0.274 nan 8.230 nan 0.000 0.432 224 G N -0.912 107.809 108.800 -0.132 0.000 2.440 224 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 224 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 224 G C 1.760 176.617 174.900 -0.070 0.000 1.154 224 G CA 1.007 46.048 45.100 -0.099 0.000 0.767 224 G HN 0.422 nan 8.290 nan 0.000 0.552 225 K N -0.428 119.938 120.400 -0.058 0.000 2.026 225 K HA 0.052 4.372 4.320 -0.000 0.000 0.208 225 K C 2.653 179.218 176.600 -0.058 0.000 1.048 225 K CA 1.188 57.447 56.287 -0.046 0.000 0.929 225 K CB -0.195 32.286 32.500 -0.032 0.000 0.713 225 K HN 0.286 nan 8.250 nan 0.000 0.439 226 M N 0.392 119.965 119.600 -0.045 0.000 2.374 226 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 226 M C 1.604 177.897 176.300 -0.012 0.000 1.067 226 M CA 1.174 56.462 55.300 -0.019 0.000 1.103 226 M CB 0.014 32.626 32.600 0.021 0.000 1.402 226 M HN 0.156 nan 8.290 nan 0.000 0.444 227 L N -0.888 120.318 121.223 -0.028 0.000 2.529 227 L HA -0.009 4.330 4.340 -0.000 0.000 0.223 227 L C 1.979 178.788 176.870 -0.102 0.000 1.113 227 L CA 0.171 55.019 54.840 0.013 0.000 0.861 227 L CB -0.351 41.656 42.059 -0.087 0.000 1.012 227 L HN 0.277 nan 8.230 nan 0.000 0.461 228 E N 1.061 121.179 120.200 -0.136 0.000 2.070 228 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 228 E C -0.670 175.825 176.600 -0.174 0.000 1.004 228 E CA 1.582 57.909 56.400 -0.122 0.000 0.805 228 E CB -0.701 28.941 29.700 -0.096 0.000 0.744 228 E HN 0.439 nan 8.360 nan 0.000 0.451 229 P HA -0.148 nan 4.420 nan 0.000 0.230 229 P C 0.169 177.339 177.300 -0.217 0.000 1.158 229 P CA 1.179 64.054 63.100 -0.374 0.000 0.769 229 P CB -0.034 31.351 31.700 -0.525 0.000 0.807 230 Y N -0.522 119.893 120.300 0.192 0.000 2.457 230 Y HA 0.200 4.750 4.550 -0.000 0.000 0.263 230 Y C 0.969 177.021 175.900 0.254 0.000 1.164 230 Y CA -0.816 57.421 58.100 0.228 0.000 1.274 230 Y CB -0.761 37.766 38.460 0.112 0.000 1.097 230 Y HN -0.096 nan 8.280 nan 0.000 0.523 231 Q N 0.314 120.295 119.800 0.301 0.000 2.448 231 Q HA -0.204 4.135 4.340 -0.000 0.000 0.356 231 Q C -0.840 175.283 176.000 0.205 0.000 1.430 231 Q CA 0.383 56.339 55.803 0.255 0.000 1.011 231 Q CB -1.624 27.354 28.738 0.400 0.000 1.203 231 Q HN 0.383 nan 8.270 nan 0.000 0.351 232 L N -0.026 121.261 121.223 0.107 0.000 2.436 232 L HA 0.154 4.494 4.340 -0.000 0.000 0.265 232 L C 1.580 178.522 176.870 0.120 0.000 1.168 232 L CA 0.396 55.278 54.840 0.070 0.000 0.815 232 L CB 0.003 42.016 42.059 -0.077 0.000 1.109 232 L HN 0.384 nan 8.230 nan 0.000 0.462 233 F N 2.093 122.012 119.950 -0.051 0.000 2.186 233 F HA -0.018 4.508 4.527 -0.000 0.000 0.299 233 F C 0.063 175.857 175.800 -0.009 0.000 1.090 233 F CA 0.981 58.907 58.000 -0.123 0.000 1.307 233 F CB 0.248 39.006 39.000 -0.403 0.000 1.019 233 F HN 0.533 nan 8.300 nan 0.000 0.489 234 W N -0.434 120.861 121.300 -0.008 0.000 3.189 234 W HA 0.446 5.105 4.660 -0.000 0.000 0.314 234 W C -2.754 173.719 176.519 -0.077 0.000 1.204 234 W CA -2.359 54.940 57.345 -0.076 0.000 1.171 234 W CB -0.185 29.193 29.460 -0.137 0.000 1.394 234 W HN -0.109 nan 8.180 nan 0.000 0.568 235 L N 3.128 124.525 121.223 0.290 0.000 2.319 235 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 235 L C -0.077 176.777 176.870 -0.026 0.000 1.005 235 L CA -0.651 54.273 54.840 0.140 0.000 0.828 235 L CB 1.182 43.249 42.059 0.014 0.000 1.227 235 L HN 0.588 nan 8.230 nan 0.000 0.415 236 E N 3.312 123.462 120.200 -0.085 0.000 2.242 236 E HA 0.213 4.563 4.350 -0.000 0.000 0.275 236 E C -0.609 175.838 176.600 -0.255 0.000 1.002 236 E CA -0.477 55.721 56.400 -0.338 0.000 0.841 236 E CB 0.874 30.354 29.700 -0.366 0.000 1.109 236 E HN 0.696 nan 8.360 nan 0.000 0.394 237 D N 2.495 122.739 120.400 -0.260 0.000 2.706 237 D HA -0.230 4.410 4.640 -0.000 0.000 0.230 237 D C 1.224 177.399 176.300 -0.208 0.000 1.184 237 D CA 0.983 54.821 54.000 -0.270 0.000 0.628 237 D CB -1.864 38.507 40.800 -0.716 0.000 1.019 237 D HN 0.584 nan 8.370 nan 0.000 0.415 238 C N -2.624 116.601 119.300 -0.125 0.000 2.411 238 C HA 0.006 4.465 4.460 -0.000 0.000 0.279 238 C C 1.288 176.274 174.990 -0.008 0.000 1.288 238 C CA 0.880 59.840 59.018 -0.096 0.000 1.764 238 C CB -0.467 27.128 27.740 -0.242 0.000 1.974 238 C HN 0.555 nan 8.230 nan 0.000 0.498 239 T N -0.274 114.246 114.554 -0.057 0.000 2.923 239 T HA 0.567 4.917 4.350 -0.000 0.000 0.311 239 T C -3.145 171.663 174.700 0.179 0.000 1.183 239 T CA -0.802 61.324 62.100 0.043 0.000 1.020 239 T CB 1.527 70.382 68.868 -0.021 0.000 1.165 239 T HN -0.004 nan 8.240 nan 0.000 0.482 240 P HA 0.260 nan 4.420 nan 0.000 0.265 240 P C -0.757 176.667 177.300 0.207 0.000 1.187 240 P CA 0.091 63.269 63.100 0.130 0.000 0.766 240 P CB 0.437 32.120 31.700 -0.027 0.000 0.820 241 A N 2.776 125.733 122.820 0.228 0.000 2.594 241 A HA 0.141 4.461 4.320 -0.000 0.000 0.287 241 A C 1.361 179.011 177.584 0.111 0.000 1.227 241 A CA -0.101 52.067 52.037 0.218 0.000 0.952 241 A CB -0.460 18.682 19.000 0.237 0.000 1.161 241 A HN 0.430 nan 8.150 nan 0.000 0.524 242 E N 0.730 120.972 120.200 0.070 0.000 2.110 242 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 242 E C 0.864 177.459 176.600 -0.007 0.000 0.988 242 E CA 0.890 57.296 56.400 0.010 0.000 0.804 242 E CB 0.003 29.703 29.700 0.001 0.000 0.745 242 E HN 0.558 nan 8.360 nan 0.000 0.458 243 N N 1.022 119.735 118.700 0.023 0.000 2.462 243 N HA 0.016 4.756 4.740 -0.000 0.000 0.242 243 N C -0.138 175.393 175.510 0.034 0.000 1.010 243 N CA 0.112 53.175 53.050 0.022 0.000 0.939 243 N CB 0.739 39.248 38.487 0.038 0.000 1.127 243 N HN 0.073 nan 8.380 nan 0.000 0.509 244 Q N 1.635 121.429 119.800 -0.010 0.000 2.500 244 Q HA -0.061 4.279 4.340 -0.000 0.000 0.213 244 Q C 0.343 176.356 176.000 0.021 0.000 0.974 244 Q CA 0.918 56.703 55.803 -0.031 0.000 0.918 244 Q CB 0.312 28.998 28.738 -0.086 0.000 0.980 244 Q HN 0.693 nan 8.270 nan 0.000 0.505 245 E N 0.091 120.319 120.200 0.047 0.000 2.481 245 E HA -0.005 4.344 4.350 -0.000 0.000 0.195 245 E C 1.708 178.380 176.600 0.119 0.000 1.047 245 E CA 0.330 56.769 56.400 0.065 0.000 0.867 245 E CB 0.141 29.866 29.700 0.043 0.000 0.858 245 E HN 0.311 nan 8.360 nan 0.000 0.513 246 A N 0.704 123.623 122.820 0.166 0.000 2.024 246 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 246 A C 1.481 179.222 177.584 0.262 0.000 1.164 246 A CA 1.016 53.177 52.037 0.207 0.000 0.643 246 A CB -0.421 18.723 19.000 0.240 0.000 0.806 246 A HN 0.171 nan 8.150 nan 0.000 0.451 247 F N -0.569 119.392 119.950 0.019 0.000 2.797 247 F HA 0.170 4.697 4.527 -0.000 0.000 0.302 247 F C 2.062 177.867 175.800 0.009 0.000 1.130 247 F CA 0.069 58.076 58.000 0.012 0.000 1.387 247 F CB -0.306 38.693 39.000 -0.001 0.000 1.107 247 F HN 0.218 nan 8.300 nan 0.000 0.577 248 R N 0.384 120.982 120.500 0.164 0.000 2.080 248 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 248 R C 2.107 178.446 176.300 0.065 0.000 1.137 248 R CA 1.551 57.705 56.100 0.089 0.000 0.943 248 R CB -0.530 29.809 30.300 0.065 0.000 0.846 248 R HN 0.288 nan 8.270 nan 0.000 0.431 249 L N 0.318 121.587 121.223 0.076 0.000 2.083 249 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 249 L C 2.411 179.359 176.870 0.130 0.000 1.083 249 L CA 0.917 55.827 54.840 0.118 0.000 0.752 249 L CB -0.236 41.890 42.059 0.111 0.000 0.899 249 L HN 0.125 nan 8.230 nan 0.000 0.433 250 V N -0.453 119.478 119.914 0.029 0.000 2.261 250 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 250 V C 2.589 178.686 176.094 0.005 0.000 1.047 250 V CA 1.785 64.068 62.300 -0.028 0.000 1.015 250 V CB -0.640 31.061 31.823 -0.203 0.000 0.642 250 V HN 0.376 nan 8.190 nan 0.000 0.446 251 R N 0.348 120.857 120.500 0.015 0.000 2.120 251 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 251 R C 2.321 178.610 176.300 -0.019 0.000 1.123 251 R CA 1.801 57.910 56.100 0.016 0.000 0.975 251 R CB -0.651 29.675 30.300 0.043 0.000 0.866 251 R HN 0.689 nan 8.270 nan 0.000 0.446 252 Q N -1.294 118.480 119.800 -0.044 0.000 2.230 252 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 252 Q C 0.775 176.611 176.000 -0.274 0.000 0.963 252 Q CA 1.600 57.304 55.803 -0.165 0.000 0.866 252 Q CB 0.086 28.689 28.738 -0.226 0.000 0.931 252 Q HN 0.596 nan 8.270 nan 0.000 0.452 253 H N -1.439 117.618 119.070 -0.022 0.000 2.622 253 H HA 0.240 4.795 4.556 -0.000 0.000 0.269 253 H C -0.401 174.906 175.328 -0.034 0.000 0.977 253 H CA 0.599 56.631 56.048 -0.027 0.000 1.179 253 H CB 1.258 31.004 29.762 -0.027 0.000 1.458 253 H HN -0.000 nan 8.280 nan 0.000 0.531 254 T N -0.351 114.233 114.554 0.050 0.000 2.900 254 T HA 0.296 4.646 4.350 -0.000 0.000 0.303 254 T C 0.509 175.204 174.700 -0.008 0.000 1.142 254 T CA -0.587 61.520 62.100 0.012 0.000 1.007 254 T CB 1.402 70.267 68.868 -0.006 0.000 1.156 254 T HN -0.007 nan 8.240 nan 0.000 0.490 255 V N 0.645 120.551 119.914 -0.014 0.000 3.621 255 V HA 0.385 4.505 4.120 -0.000 0.000 0.285 255 V C 0.895 176.984 176.094 -0.010 0.000 1.346 255 V CA -0.115 62.176 62.300 -0.015 0.000 1.104 255 V CB -0.572 31.240 31.823 -0.019 0.000 0.913 255 V HN 0.820 nan 8.190 nan 0.000 0.432 256 T N 4.394 118.940 114.554 -0.013 0.000 2.902 256 T HA 0.259 4.609 4.350 -0.000 0.000 0.301 256 T C -2.276 172.434 174.700 0.017 0.000 1.012 256 T CA 0.001 62.098 62.100 -0.005 0.000 1.151 256 T CB 0.786 69.637 68.868 -0.029 0.000 0.946 256 T HN 0.366 nan 8.240 nan 0.000 0.542 257 P HA 0.205 nan 4.420 nan 0.000 0.268 257 P C -0.710 176.662 177.300 0.121 0.000 1.205 257 P CA -0.100 63.053 63.100 0.089 0.000 0.771 257 P CB 0.442 32.220 31.700 0.131 0.000 0.858 258 L N 1.925 123.213 121.223 0.109 0.000 2.346 258 L HA 0.804 5.144 4.340 -0.000 0.000 0.274 258 L C 0.097 176.986 176.870 0.031 0.000 1.007 258 L CA -0.811 54.080 54.840 0.086 0.000 0.818 258 L CB 1.958 44.109 42.059 0.153 0.000 1.284 258 L HN 0.342 nan 8.230 nan 0.000 0.424 259 A N 2.587 125.291 122.820 -0.194 0.000 2.435 259 A HA 0.923 5.242 4.320 -0.000 0.000 0.304 259 A C -1.323 176.022 177.584 -0.398 0.000 1.064 259 A CA -0.620 51.125 52.037 -0.487 0.000 0.727 259 A CB 2.355 20.445 19.000 -1.517 0.000 1.284 259 A HN 0.484 nan 8.150 nan 0.000 0.415 260 V N 0.226 119.895 119.914 -0.408 0.000 3.278 260 V HA 0.709 4.829 4.120 -0.000 0.000 0.288 260 V C 0.453 176.172 176.094 -0.625 0.000 1.514 260 V CA 0.781 62.814 62.300 -0.444 0.000 1.051 260 V CB 1.979 33.572 31.823 -0.383 0.000 1.163 260 V HN 2.569 nan 8.190 nan 0.000 0.458 261 G N 2.645 110.844 108.800 -1.001 0.000 2.260 261 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.179 261 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.179 261 G C 0.571 175.050 174.900 -0.702 0.000 1.002 261 G CA 0.895 45.188 45.100 -1.346 0.000 0.677 261 G HN 1.368 nan 8.290 nan 0.000 0.486 262 E N 0.984 120.891 120.200 -0.489 0.000 2.160 262 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 262 E C 2.353 178.785 176.600 -0.279 0.000 0.991 262 E CA 1.453 57.629 56.400 -0.374 0.000 0.810 262 E CB -0.416 28.906 29.700 -0.630 0.000 0.742 262 E HN 0.949 nan 8.360 nan 0.000 0.466 263 I N -2.142 118.271 120.570 -0.261 0.000 3.793 263 I HA 0.217 4.387 4.170 -0.000 0.000 0.315 263 I C -0.123 176.078 176.117 0.139 0.000 1.275 263 I CA -0.645 60.615 61.300 -0.066 0.000 1.214 263 I CB -0.116 37.850 38.000 -0.055 0.000 1.018 263 I HN -0.229 nan 8.210 nan 0.000 0.439 264 F N 3.725 123.657 119.950 -0.030 0.000 2.450 264 F HA 0.193 4.720 4.527 -0.000 0.000 0.339 264 F C 1.204 177.022 175.800 0.030 0.000 1.146 264 F CA -1.013 56.984 58.000 -0.004 0.000 1.267 264 F CB 0.307 39.296 39.000 -0.019 0.000 1.178 264 F HN 0.266 nan 8.300 nan 0.000 0.585 265 N N -2.196 116.651 118.700 0.245 0.000 2.118 265 N HA 0.124 4.864 4.740 -0.000 0.000 0.226 265 N C -0.430 175.202 175.510 0.202 0.000 1.305 265 N CA 0.083 53.245 53.050 0.186 0.000 0.890 265 N CB 0.638 39.203 38.487 0.131 0.000 1.118 265 N HN 0.499 nan 8.380 nan 0.000 0.511 266 T N -3.810 110.866 114.554 0.203 0.000 2.792 266 T HA 0.330 4.680 4.350 -0.000 0.000 0.303 266 T C 0.351 175.128 174.700 0.128 0.000 1.310 266 T CA -0.935 61.319 62.100 0.257 0.000 1.007 266 T CB 0.934 69.963 68.868 0.268 0.000 1.335 266 T HN -0.004 nan 8.240 nan 0.000 0.504 267 I N -0.213 120.389 120.570 0.053 0.000 2.567 267 I HA 0.038 4.207 4.170 -0.000 0.000 0.257 267 I C 1.346 177.242 176.117 -0.368 0.000 1.184 267 I CA 0.909 62.003 61.300 -0.344 0.000 1.451 267 I CB -0.014 37.596 38.000 -0.650 0.000 1.089 267 I HN 0.764 nan 8.210 nan 0.000 0.441 268 W N 0.697 122.016 121.300 0.031 0.000 2.525 268 W HA -0.132 4.528 4.660 -0.000 0.000 0.259 268 W C 1.788 178.209 176.519 -0.163 0.000 1.253 268 W CA 0.015 57.336 57.345 -0.040 0.000 1.262 268 W CB -0.320 29.143 29.460 0.006 0.000 1.122 268 W HN 0.137 nan 8.180 nan 0.000 0.607 269 D N -0.342 119.980 120.400 -0.130 0.000 2.347 269 D HA 0.028 4.668 4.640 -0.000 0.000 0.213 269 D C 1.780 177.611 176.300 -0.782 0.000 0.985 269 D CA 1.071 54.743 54.000 -0.547 0.000 0.879 269 D CB 0.070 40.319 40.800 -0.917 0.000 0.919 269 D HN 0.207 nan 8.370 nan 0.000 0.526 270 A N -0.132 122.442 122.820 -0.410 0.000 2.498 270 A HA 0.080 4.400 4.320 -0.000 0.000 0.238 270 A C 1.788 179.279 177.584 -0.154 0.000 1.225 270 A CA -0.137 51.755 52.037 -0.241 0.000 0.978 270 A CB 0.262 19.245 19.000 -0.029 0.000 1.142 270 A HN -0.002 nan 8.150 nan 0.000 0.552 271 K N 0.813 121.135 120.400 -0.130 0.000 2.059 271 K HA -0.263 4.057 4.320 -0.000 0.000 0.212 271 K C 0.924 177.461 176.600 -0.105 0.000 1.050 271 K CA 2.282 58.513 56.287 -0.093 0.000 0.927 271 K CB -0.159 32.342 32.500 0.002 0.000 0.714 271 K HN 0.338 nan 8.250 nan 0.000 0.447 272 D N 0.578 120.923 120.400 -0.093 0.000 2.149 272 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 272 D C 2.041 178.253 176.300 -0.147 0.000 0.972 272 D CA 0.817 54.754 54.000 -0.105 0.000 0.835 272 D CB -0.129 40.630 40.800 -0.069 0.000 0.966 272 D HN 0.246 nan 8.370 nan 0.000 0.476 273 L N 0.365 121.493 121.223 -0.159 0.000 2.083 273 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 273 L C 2.382 179.136 176.870 -0.194 0.000 1.083 273 L CA 0.794 55.525 54.840 -0.182 0.000 0.752 273 L CB -0.218 41.703 42.059 -0.231 0.000 0.899 273 L HN 0.030 nan 8.230 nan 0.000 0.433 274 I N -1.015 119.430 120.570 -0.209 0.000 2.235 274 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 274 I C 2.508 178.293 176.117 -0.553 0.000 1.085 274 I CA 1.053 62.196 61.300 -0.261 0.000 1.378 274 I CB -0.254 37.645 38.000 -0.168 0.000 1.076 274 I HN 0.255 nan 8.210 nan 0.000 0.415 275 Q N 0.599 120.049 119.800 -0.582 0.000 2.226 275 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 275 Q C 1.265 176.873 176.000 -0.654 0.000 0.975 275 Q CA 0.983 56.235 55.803 -0.918 0.000 0.866 275 Q CB -0.118 28.392 28.738 -0.381 0.000 0.915 275 Q HN 0.464 nan 8.270 nan 0.000 0.440 276 N N 0.708 119.194 118.700 -0.357 0.000 2.336 276 N HA -0.008 4.732 4.740 -0.000 0.000 0.189 276 N C -0.608 174.801 175.510 -0.169 0.000 1.113 276 N CA 0.236 53.165 53.050 -0.200 0.000 0.858 276 N CB 0.507 38.926 38.487 -0.112 0.000 0.970 276 N HN 0.216 nan 8.380 nan 0.000 0.471 277 Q N 0.057 119.709 119.800 -0.247 0.000 2.452 277 Q HA -0.168 4.172 4.340 -0.000 0.000 0.318 277 Q C 0.258 176.218 176.000 -0.066 0.000 1.386 277 Q CA 0.251 55.973 55.803 -0.136 0.000 0.872 277 Q CB -1.758 26.950 28.738 -0.051 0.000 1.151 277 Q HN 0.426 nan 8.270 nan 0.000 0.417 278 L N -0.342 120.845 121.223 -0.061 0.000 2.616 278 L HA 0.307 4.647 4.340 -0.000 0.000 0.229 278 L C 1.042 177.957 176.870 0.074 0.000 1.110 278 L CA 0.312 55.171 54.840 0.031 0.000 0.884 278 L CB 0.144 42.240 42.059 0.061 0.000 1.115 278 L HN 0.398 nan 8.230 nan 0.000 0.481 279 I N -5.518 115.040 120.570 -0.021 0.000 2.934 279 I HA 0.430 4.600 4.170 -0.000 0.000 0.306 279 I C -0.424 175.646 176.117 -0.077 0.000 1.110 279 I CA -0.747 60.541 61.300 -0.020 0.000 1.019 279 I CB 2.258 40.201 38.000 -0.096 0.000 1.227 279 I HN -0.215 nan 8.210 nan 0.000 0.434 280 D N 1.261 121.606 120.400 -0.091 0.000 2.423 280 D HA 0.147 4.787 4.640 -0.000 0.000 0.212 280 D C -0.798 175.166 176.300 -0.560 0.000 1.060 280 D CA 1.130 54.957 54.000 -0.288 0.000 0.872 280 D CB 0.660 41.307 40.800 -0.253 0.000 1.012 280 D HN 0.464 nan 8.370 nan 0.000 0.503 281 Y N 0.254 120.486 120.300 -0.112 0.000 2.421 281 Y HA 0.371 4.921 4.550 -0.000 0.000 0.339 281 Y C -0.601 175.189 175.900 -0.184 0.000 0.996 281 Y CA -1.158 56.874 58.100 -0.114 0.000 1.046 281 Y CB 2.102 40.515 38.460 -0.078 0.000 1.226 281 Y HN -0.271 nan 8.280 nan 0.000 0.445 282 I N 4.059 124.643 120.570 0.024 0.000 2.321 282 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 282 I C 0.482 176.592 176.117 -0.012 0.000 0.998 282 I CA -0.492 60.792 61.300 -0.026 0.000 1.227 282 I CB 0.814 38.819 38.000 0.010 0.000 1.368 282 I HN 0.621 nan 8.210 nan 0.000 0.466 283 R N 5.805 126.234 120.500 -0.118 0.000 2.317 283 R HA 0.349 4.689 4.340 -0.000 0.000 0.208 283 R C 0.495 176.783 176.300 -0.019 0.000 0.914 283 R CA 0.059 56.115 56.100 -0.074 0.000 1.060 283 R CB -0.346 29.834 30.300 -0.199 0.000 1.015 283 R HN 0.699 nan 8.270 nan 0.000 0.498 284 A N 1.987 124.796 122.820 -0.018 0.000 2.555 284 A HA 0.133 4.453 4.320 -0.000 0.000 0.233 284 A C 0.768 178.371 177.584 0.031 0.000 1.060 284 A CA 0.398 52.452 52.037 0.028 0.000 0.759 284 A CB 0.148 19.193 19.000 0.075 0.000 0.995 284 A HN 0.349 nan 8.150 nan 0.000 0.506 285 T N -1.348 113.234 114.554 0.046 0.000 2.940 285 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 285 T C 0.947 175.635 174.700 -0.020 0.000 1.045 285 T CA -0.135 61.978 62.100 0.021 0.000 1.018 285 T CB 1.007 69.935 68.868 0.099 0.000 1.151 285 T HN 0.439 nan 8.240 nan 0.000 0.529 286 V N 0.950 120.825 119.914 -0.065 0.000 2.407 286 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 286 V C 2.598 178.721 176.094 0.048 0.000 1.055 286 V CA 1.751 64.023 62.300 -0.046 0.000 1.049 286 V CB -0.620 31.169 31.823 -0.057 0.000 0.662 286 V HN 0.759 nan 8.190 nan 0.000 0.455 287 V N 0.482 120.431 119.914 0.058 0.000 2.649 287 V HA 0.047 4.167 4.120 -0.000 0.000 0.248 287 V C 2.294 178.448 176.094 0.099 0.000 1.054 287 V CA 1.941 64.291 62.300 0.084 0.000 1.073 287 V CB -0.007 31.863 31.823 0.079 0.000 0.699 287 V HN 0.531 nan 8.190 nan 0.000 0.463 288 G N -0.515 108.348 108.800 0.105 0.000 2.408 288 G HA2 0.070 4.029 3.960 -0.000 0.000 0.215 288 G HA3 0.070 4.029 3.960 -0.000 0.000 0.215 288 G C 1.053 176.030 174.900 0.128 0.000 1.156 288 G CA 0.673 45.839 45.100 0.111 0.000 0.793 288 G HN 0.766 nan 8.290 nan 0.000 0.535 289 A N -0.206 122.701 122.820 0.145 0.000 2.965 289 A HA 0.570 4.890 4.320 -0.000 0.000 0.304 289 A C 1.334 179.094 177.584 0.294 0.000 1.214 289 A CA 0.631 52.797 52.037 0.215 0.000 0.977 289 A CB -0.669 18.462 19.000 0.218 0.000 1.127 289 A HN 1.526 nan 8.150 nan 0.000 0.572 290 G N -0.799 108.151 108.800 0.249 0.000 2.160 290 G HA2 0.231 4.191 3.960 -0.000 0.000 0.244 290 G HA3 0.231 4.191 3.960 -0.000 0.000 0.244 290 G C 1.362 176.542 174.900 0.467 0.000 1.022 290 G CA 0.485 45.808 45.100 0.372 0.000 0.741 290 G HN 2.583 nan 8.290 nan 0.000 0.508 291 G N -1.752 107.218 108.800 0.284 0.000 2.760 291 G HA2 0.013 3.972 3.960 -0.000 0.000 0.246 291 G HA3 0.013 3.972 3.960 -0.000 0.000 0.246 291 G C 0.653 175.638 174.900 0.142 0.000 1.359 291 G CA -0.195 45.057 45.100 0.254 0.000 0.861 291 G HN 0.996 nan 8.290 nan 0.000 0.541 292 L N 0.303 121.578 121.223 0.088 0.000 2.046 292 L HA -0.069 4.270 4.340 -0.000 0.000 0.208 292 L C 3.272 180.099 176.870 -0.071 0.000 1.077 292 L CA 2.955 57.726 54.840 -0.114 0.000 0.747 292 L CB -2.208 39.573 42.059 -0.464 0.000 0.896 292 L HN 0.826 nan 8.230 nan 0.000 0.432 293 T N -1.532 113.086 114.554 0.108 0.000 2.665 293 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 293 T C 1.930 176.509 174.700 -0.202 0.000 1.035 293 T CA 2.086 64.186 62.100 -0.001 0.000 1.151 293 T CB -0.262 68.555 68.868 -0.085 0.000 0.862 293 T HN 0.384 nan 8.240 nan 0.000 0.438 294 H N -0.091 118.817 119.070 -0.271 0.000 2.431 294 H HA 0.240 4.796 4.556 -0.000 0.000 0.295 294 H C 1.900 177.148 175.328 -0.132 0.000 1.038 294 H CA 0.572 56.463 56.048 -0.262 0.000 1.360 294 H CB -0.423 29.316 29.762 -0.040 0.000 1.433 294 H HN 0.138 nan 8.280 nan 0.000 0.536 295 L N 0.867 122.033 121.223 -0.095 0.000 2.127 295 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 295 L C 2.477 179.307 176.870 -0.067 0.000 1.089 295 L CA 1.607 56.339 54.840 -0.181 0.000 0.757 295 L CB -0.597 41.248 42.059 -0.357 0.000 0.899 295 L HN 0.209 nan 8.230 nan 0.000 0.434 296 R N -0.712 119.808 120.500 0.034 0.000 2.096 296 R HA -0.163 4.176 4.340 -0.000 0.000 0.235 296 R C 2.377 178.722 176.300 0.075 0.000 1.127 296 R CA 1.512 57.751 56.100 0.232 0.000 0.968 296 R CB -0.113 30.247 30.300 0.100 0.000 0.861 296 R HN 0.350 nan 8.270 nan 0.000 0.440 297 R N -0.053 120.371 120.500 -0.126 0.000 2.090 297 R HA -0.008 4.332 4.340 -0.000 0.000 0.228 297 R C 2.310 178.483 176.300 -0.211 0.000 1.110 297 R CA 1.359 57.339 56.100 -0.200 0.000 0.973 297 R CB -0.176 29.917 30.300 -0.345 0.000 0.869 297 R HN 0.277 nan 8.270 nan 0.000 0.440 298 I N 0.397 120.808 120.570 -0.266 0.000 2.252 298 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 298 I C 2.531 178.621 176.117 -0.044 0.000 1.102 298 I CA 1.202 62.387 61.300 -0.192 0.000 1.385 298 I CB -0.378 37.514 38.000 -0.181 0.000 1.064 298 I HN 0.198 nan 8.210 nan 0.000 0.414 299 A N 0.536 123.393 122.820 0.060 0.000 1.902 299 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 299 A C 1.945 179.557 177.584 0.046 0.000 1.181 299 A CA 1.976 54.088 52.037 0.125 0.000 0.623 299 A CB -0.556 18.634 19.000 0.317 0.000 0.818 299 A HN 0.340 nan 8.150 nan 0.000 0.443 300 D N -0.395 120.032 120.400 0.045 0.000 2.117 300 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 300 D C 1.855 178.153 176.300 -0.004 0.000 0.987 300 D CA 1.340 55.351 54.000 0.017 0.000 0.829 300 D CB -0.429 40.389 40.800 0.031 0.000 0.961 300 D HN 0.364 nan 8.370 nan 0.000 0.460 301 L N 1.014 122.228 121.223 -0.014 0.000 2.046 301 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 301 L C 2.131 179.042 176.870 0.068 0.000 1.077 301 L CA 1.817 56.664 54.840 0.013 0.000 0.747 301 L CB -0.800 41.238 42.059 -0.035 0.000 0.896 301 L HN -0.029 nan 8.230 nan 0.000 0.432 302 A N -0.643 122.196 122.820 0.031 0.000 1.908 302 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 302 A C 2.493 180.097 177.584 0.034 0.000 1.181 302 A CA 2.222 54.282 52.037 0.039 0.000 0.627 302 A CB -1.267 17.735 19.000 0.003 0.000 0.818 302 A HN 0.697 nan 8.150 nan 0.000 0.445 303 S N 0.167 115.861 115.700 -0.010 0.000 2.400 303 S HA -0.124 4.346 4.470 -0.000 0.000 0.232 303 S C 1.796 176.352 174.600 -0.075 0.000 1.025 303 S CA 1.471 59.639 58.200 -0.053 0.000 0.993 303 S CB -0.802 62.354 63.200 -0.074 0.000 0.808 303 S HN 0.475 nan 8.310 nan 0.000 0.478 304 L N -1.084 120.092 121.223 -0.078 0.000 2.191 304 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 304 L C 1.421 178.020 176.870 -0.452 0.000 1.103 304 L CA 1.267 55.958 54.840 -0.248 0.000 0.769 304 L CB -0.450 41.441 42.059 -0.280 0.000 0.908 304 L HN 0.383 nan 8.230 nan 0.000 0.438 305 Y N -1.064 119.195 120.300 -0.069 0.000 2.636 305 Y HA 0.164 4.713 4.550 -0.000 0.000 0.260 305 Y C 0.728 176.572 175.900 -0.094 0.000 1.177 305 Y CA -0.539 57.517 58.100 -0.073 0.000 1.209 305 Y CB 0.186 38.604 38.460 -0.069 0.000 1.166 305 Y HN 0.109 nan 8.280 nan 0.000 0.531 306 Q N -0.874 118.912 119.800 -0.024 0.000 2.481 306 Q HA -0.173 4.167 4.340 -0.000 0.000 0.258 306 Q C -0.447 175.484 176.000 -0.114 0.000 0.961 306 Q CA 0.448 56.206 55.803 -0.074 0.000 1.121 306 Q CB -1.886 26.804 28.738 -0.080 0.000 1.503 306 Q HN 0.173 nan 8.270 nan 0.000 0.544 307 V N 1.067 120.931 119.914 -0.083 0.000 2.583 307 V HA 0.230 4.350 4.120 -0.000 0.000 0.287 307 V C 0.797 176.790 176.094 -0.168 0.000 1.051 307 V CA 0.253 62.460 62.300 -0.155 0.000 1.010 307 V CB 1.325 33.096 31.823 -0.085 0.000 0.988 307 V HN 0.176 nan 8.190 nan 0.000 0.478 308 R N 1.875 122.207 120.500 -0.280 0.000 2.758 308 R HA 0.564 4.904 4.340 -0.000 0.000 0.265 308 R C 0.049 176.363 176.300 0.024 0.000 1.016 308 R CA -0.616 55.391 56.100 -0.155 0.000 1.040 308 R CB 1.500 31.676 30.300 -0.207 0.000 1.152 308 R HN 0.824 nan 8.270 nan 0.000 0.503 309 T N -1.841 112.762 114.554 0.082 0.000 2.907 309 T HA 0.414 4.764 4.350 -0.000 0.000 0.298 309 T C 0.670 175.510 174.700 0.234 0.000 1.017 309 T CA -0.498 61.714 62.100 0.187 0.000 1.118 309 T CB 1.333 70.385 68.868 0.306 0.000 0.948 309 T HN 0.718 nan 8.240 nan 0.000 0.531 310 G N 1.448 110.423 108.800 0.291 0.000 4.831 310 G HA2 0.384 4.344 3.960 -0.000 0.000 0.231 310 G HA3 0.384 4.344 3.960 -0.000 0.000 0.231 310 G C 0.152 175.263 174.900 0.351 0.000 1.006 310 G CA -0.732 44.610 45.100 0.404 0.000 0.792 310 G HN 1.028 nan 8.290 nan 0.000 0.546 311 C N 1.658 121.128 119.300 0.282 0.000 2.211 311 C HA 0.005 4.465 4.460 -0.000 0.000 0.393 311 C C 1.290 176.431 174.990 0.252 0.000 1.531 311 C CA 0.037 59.193 59.018 0.229 0.000 1.465 311 C CB -1.270 26.590 27.740 0.200 0.000 2.534 311 C HN 0.748 nan 8.230 nan 0.000 0.592 312 H N 1.364 120.505 119.070 0.120 0.000 2.871 312 H HA 0.386 4.942 4.556 -0.000 0.000 0.355 312 H C 0.803 176.184 175.328 0.089 0.000 1.092 312 H CA 0.928 57.049 56.048 0.121 0.000 1.420 312 H CB 0.474 30.276 29.762 0.068 0.000 1.400 312 H HN 0.769 nan 8.280 nan 0.000 0.604 313 G N 2.981 111.541 108.800 -0.402 0.000 5.414 313 G HA2 0.482 4.442 3.960 -0.000 0.000 0.202 313 G HA3 0.482 4.442 3.960 -0.000 0.000 0.202 313 G C -0.171 174.502 174.900 -0.378 0.000 0.727 313 G CA 0.141 45.035 45.100 -0.343 0.000 0.670 313 G HN 0.862 nan 8.290 nan 0.000 0.442 314 A N 0.116 122.590 122.820 -0.577 0.000 2.346 314 A HA 0.561 4.881 4.320 -0.000 0.000 0.255 314 A C 1.981 179.459 177.584 -0.176 0.000 1.113 314 A CA 0.821 52.696 52.037 -0.270 0.000 0.798 314 A CB 0.154 19.139 19.000 -0.026 0.000 1.073 314 A HN 0.855 nan 8.150 nan 0.000 0.502 315 T N -1.298 113.184 114.554 -0.120 0.000 2.977 315 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 315 T C 0.812 175.689 174.700 0.295 0.000 1.105 315 T CA 1.424 63.526 62.100 0.004 0.000 1.116 315 T CB -0.488 68.385 68.868 0.008 0.000 0.878 315 T HN 0.752 nan 8.240 nan 0.000 0.509 316 D N 0.519 121.028 120.400 0.181 0.000 2.378 316 D HA 0.004 4.644 4.640 -0.000 0.000 0.227 316 D C 0.035 176.525 176.300 0.317 0.000 1.012 316 D CA -0.030 54.091 54.000 0.201 0.000 0.905 316 D CB -0.147 40.732 40.800 0.132 0.000 0.895 316 D HN 0.324 nan 8.370 nan 0.000 0.532 317 L N 1.844 123.241 121.223 0.290 0.000 2.280 317 L HA 0.181 4.521 4.340 -0.000 0.000 0.287 317 L C 0.654 177.644 176.870 0.200 0.000 1.023 317 L CA -0.816 54.139 54.840 0.192 0.000 0.819 317 L CB 1.492 43.579 42.059 0.047 0.000 1.212 317 L HN -0.020 nan 8.230 nan 0.000 0.420 318 S N 4.198 119.855 115.700 -0.072 0.000 2.596 318 S HA 0.302 4.772 4.470 -0.000 0.000 0.260 318 S C -1.739 172.486 174.600 -0.626 0.000 1.336 318 S CA -0.741 56.960 58.200 -0.833 0.000 0.993 318 S CB 0.517 62.939 63.200 -1.297 0.000 0.923 318 S HN 0.518 nan 8.310 nan 0.000 0.567 319 P HA -0.040 nan 4.420 nan 0.000 0.221 319 P C 1.375 178.534 177.300 -0.236 0.000 1.145 319 P CA 0.519 63.389 63.100 -0.383 0.000 0.795 319 P CB -0.111 31.354 31.700 -0.392 0.000 0.775 320 V N -0.820 118.837 119.914 -0.429 0.000 2.358 320 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 320 V C 2.275 178.215 176.094 -0.256 0.000 1.047 320 V CA 2.421 64.537 62.300 -0.307 0.000 1.035 320 V CB -1.685 29.979 31.823 -0.264 0.000 0.658 320 V HN 0.181 nan 8.190 nan 0.000 0.452 321 T N -0.247 114.186 114.554 -0.200 0.000 2.777 321 T HA -0.204 4.145 4.350 -0.000 0.000 0.266 321 T C 1.894 176.530 174.700 -0.106 0.000 1.040 321 T CA 1.942 63.976 62.100 -0.111 0.000 1.141 321 T CB -0.297 68.534 68.868 -0.061 0.000 0.868 321 T HN 0.320 nan 8.240 nan 0.000 0.444 322 M N 1.709 121.226 119.600 -0.138 0.000 2.117 322 M HA 0.063 4.543 4.480 -0.000 0.000 0.262 322 M C 2.230 178.353 176.300 -0.295 0.000 1.065 322 M CA 1.583 56.736 55.300 -0.246 0.000 1.114 322 M CB -1.113 31.278 32.600 -0.348 0.000 1.361 322 M HN 0.225 nan 8.290 nan 0.000 0.408 323 G N -0.824 107.912 108.800 -0.106 0.000 2.433 323 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 323 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 323 G C 1.581 176.581 174.900 0.167 0.000 1.186 323 G CA 1.145 46.307 45.100 0.104 0.000 0.779 323 G HN 0.575 nan 8.290 nan 0.000 0.543 324 C N 0.921 120.272 119.300 0.086 0.000 2.429 324 C HA 0.164 4.624 4.460 -0.000 0.000 0.277 324 C C 3.557 178.643 174.990 0.160 0.000 1.262 324 C CA 0.844 59.960 59.018 0.163 0.000 1.733 324 C CB -0.980 26.798 27.740 0.064 0.000 2.010 324 C HN 0.575 nan 8.230 nan 0.000 0.483 325 A N 0.288 123.140 122.820 0.054 0.000 1.902 325 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 325 A C 2.104 179.758 177.584 0.117 0.000 1.181 325 A CA 1.476 53.562 52.037 0.082 0.000 0.623 325 A CB -0.574 18.426 19.000 -0.000 0.000 0.818 325 A HN 0.631 nan 8.150 nan 0.000 0.443 326 L N -1.632 119.561 121.223 -0.050 0.000 2.109 326 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 326 L C 2.632 179.429 176.870 -0.122 0.000 1.086 326 L CA 1.026 55.759 54.840 -0.178 0.000 0.760 326 L CB -0.725 41.116 42.059 -0.363 0.000 0.910 326 L HN 0.465 nan 8.230 nan 0.000 0.437 327 H N -0.895 118.229 119.070 0.090 0.000 2.353 327 H HA -0.195 4.361 4.556 -0.000 0.000 0.300 327 H C 2.109 177.562 175.328 0.209 0.000 1.090 327 H CA 1.938 58.094 56.048 0.180 0.000 1.327 327 H CB -0.253 29.641 29.762 0.219 0.000 1.383 327 H HN 0.278 nan 8.280 nan 0.000 0.508 328 F N 2.362 122.431 119.950 0.198 0.000 2.069 328 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 328 F C 1.958 177.870 175.800 0.186 0.000 1.113 328 F CA 1.540 59.680 58.000 0.233 0.000 1.214 328 F CB -0.179 38.918 39.000 0.162 0.000 0.978 328 F HN -0.027 nan 8.300 nan 0.000 0.474 329 D N -0.369 120.081 120.400 0.082 0.000 2.182 329 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 329 D C 2.263 178.276 176.300 -0.478 0.000 0.986 329 D CA 1.878 55.749 54.000 -0.215 0.000 0.847 329 D CB -0.657 39.991 40.800 -0.253 0.000 0.942 329 D HN 0.327 nan 8.370 nan 0.000 0.467 330 T N -0.369 113.986 114.554 -0.332 0.000 2.867 330 T HA -0.127 4.222 4.350 -0.000 0.000 0.268 330 T C 1.515 176.072 174.700 -0.238 0.000 1.057 330 T CA 0.950 62.824 62.100 -0.376 0.000 1.136 330 T CB -0.037 68.574 68.868 -0.427 0.000 0.874 330 T HN 0.384 nan 8.240 nan 0.000 0.466 331 W N 1.351 122.496 121.300 -0.260 0.000 2.644 331 W HA 0.392 5.052 4.660 -0.000 0.000 0.279 331 W C 0.430 176.800 176.519 -0.247 0.000 1.164 331 W CA -0.440 56.793 57.345 -0.187 0.000 1.457 331 W CB -0.424 28.980 29.460 -0.094 0.000 1.087 331 W HN -0.167 nan 8.180 nan 0.000 0.573 332 V N 5.076 124.288 119.914 -1.169 0.000 2.583 332 V HA -0.105 4.015 4.120 -0.000 0.000 0.302 332 V C -1.077 174.464 176.094 -0.921 0.000 1.033 332 V CA -0.164 61.151 62.300 -1.642 0.000 1.194 332 V CB 1.010 32.039 31.823 -1.323 0.000 0.879 332 V HN 0.024 nan 8.190 nan 0.000 0.482 333 P HA -0.115 nan 4.420 nan 0.000 0.214 333 P C 0.656 177.804 177.300 -0.253 0.000 1.163 333 P CA 1.228 64.065 63.100 -0.439 0.000 0.883 333 P CB -0.092 31.389 31.700 -0.364 0.000 0.788 334 N N 0.038 118.595 118.700 -0.237 0.000 2.878 334 N HA -0.038 4.702 4.740 -0.000 0.000 0.282 334 N C -0.391 175.082 175.510 -0.061 0.000 1.284 334 N CA -0.354 52.619 53.050 -0.129 0.000 1.053 334 N CB -1.181 37.233 38.487 -0.121 0.000 1.382 334 N HN 0.082 nan 8.380 nan 0.000 0.529 335 F N 0.796 120.641 119.950 -0.175 0.000 2.518 335 F HA 0.467 4.994 4.527 -0.000 0.000 0.359 335 F C 1.181 177.006 175.800 0.041 0.000 1.118 335 F CA -0.008 57.939 58.000 -0.090 0.000 1.287 335 F CB 1.009 39.918 39.000 -0.152 0.000 1.132 335 F HN 0.128 nan 8.300 nan 0.000 0.587 336 G N 5.398 113.690 108.800 -0.848 0.000 2.850 336 G HA2 0.288 4.248 3.960 -0.000 0.000 0.207 336 G HA3 0.288 4.248 3.960 -0.000 0.000 0.207 336 G C -0.445 174.002 174.900 -0.756 0.000 1.174 336 G CA 0.370 45.241 45.100 -0.381 0.000 0.844 336 G HN 0.692 nan 8.290 nan 0.000 0.635 337 I N -1.150 118.922 120.570 -0.830 0.000 3.021 337 I HA 0.477 4.647 4.170 -0.000 0.000 0.305 337 I C -2.240 173.864 176.117 -0.021 0.000 1.434 337 I CA -0.938 60.111 61.300 -0.419 0.000 0.969 337 I CB 2.425 40.280 38.000 -0.241 0.000 1.328 337 I HN 0.187 nan 8.210 nan 0.000 0.486 338 Q N 3.817 123.735 119.800 0.196 0.000 2.304 338 Q HA 0.356 4.696 4.340 -0.000 0.000 0.270 338 Q C -1.283 174.709 176.000 -0.013 0.000 1.035 338 Q CA -0.459 55.460 55.803 0.194 0.000 0.781 338 Q CB 1.731 30.596 28.738 0.211 0.000 1.261 338 Q HN 0.524 nan 8.270 nan 0.000 0.444 339 E N 3.130 123.272 120.200 -0.096 0.000 2.360 339 E HA 0.170 4.519 4.350 -0.000 0.000 0.269 339 E C -1.509 174.964 176.600 -0.213 0.000 1.022 339 E CA -0.304 55.769 56.400 -0.545 0.000 0.887 339 E CB 0.559 30.101 29.700 -0.262 0.000 0.990 339 E HN 0.625 nan 8.360 nan 0.000 0.426 340 Y N 5.253 125.321 120.300 -0.386 0.000 2.322 340 Y HA 0.348 4.898 4.550 -0.000 0.000 0.324 340 Y C -1.460 174.317 175.900 -0.205 0.000 1.027 340 Y CA -1.028 56.939 58.100 -0.222 0.000 1.179 340 Y CB 0.960 39.353 38.460 -0.111 0.000 1.136 340 Y HN 0.543 nan 8.280 nan 0.000 0.449 341 M N 6.677 125.955 119.600 -0.537 0.000 2.243 341 M HA 0.506 4.986 4.480 -0.000 0.000 0.324 341 M C -0.423 175.408 176.300 -0.782 0.000 1.031 341 M CA -0.753 54.147 55.300 -0.666 0.000 0.949 341 M CB 1.748 34.021 32.600 -0.546 0.000 1.615 341 M HN 0.588 nan 8.290 nan 0.000 0.430 342 R N 2.344 122.393 120.500 -0.752 0.000 2.489 342 R HA 0.194 4.534 4.340 -0.000 0.000 0.287 342 R C -0.174 175.968 176.300 -0.263 0.000 1.053 342 R CA -0.143 55.659 56.100 -0.496 0.000 1.036 342 R CB 0.404 30.512 30.300 -0.319 0.000 0.966 342 R HN 0.545 nan 8.270 nan 0.000 0.432 343 H N 0.586 119.662 119.070 0.010 0.000 2.544 343 H HA 0.073 4.629 4.556 -0.000 0.000 0.365 343 H C 0.646 176.022 175.328 0.079 0.000 1.268 343 H CA -0.012 56.082 56.048 0.076 0.000 1.400 343 H CB 1.069 30.902 29.762 0.119 0.000 1.538 343 H HN 0.599 nan 8.280 nan 0.000 0.597 344 T N -1.688 113.010 114.554 0.240 0.000 2.828 344 T HA 0.062 4.412 4.350 -0.000 0.000 0.290 344 T C 1.212 175.997 174.700 0.143 0.000 1.019 344 T CA -0.688 61.496 62.100 0.141 0.000 1.031 344 T CB 0.929 69.855 68.868 0.097 0.000 1.001 344 T HN 0.549 nan 8.240 nan 0.000 0.531 345 E N 0.574 120.836 120.200 0.104 0.000 2.077 345 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 345 E C 2.039 178.686 176.600 0.079 0.000 0.989 345 E CA 1.403 57.863 56.400 0.100 0.000 0.800 345 E CB -0.089 29.659 29.700 0.080 0.000 0.746 345 E HN 0.718 nan 8.360 nan 0.000 0.452 346 E N 0.148 120.368 120.200 0.034 0.000 2.085 346 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 346 E C 2.111 178.684 176.600 -0.045 0.000 0.994 346 E CA 1.445 57.812 56.400 -0.054 0.000 0.801 346 E CB -0.461 29.083 29.700 -0.261 0.000 0.743 346 E HN 0.112 nan 8.360 nan 0.000 0.453 347 T N 1.069 115.649 114.554 0.044 0.000 2.746 347 T HA -0.124 4.225 4.350 -0.000 0.000 0.267 347 T C 1.124 175.933 174.700 0.180 0.000 1.039 347 T CA 1.411 63.596 62.100 0.141 0.000 1.142 347 T CB -0.323 68.657 68.868 0.187 0.000 0.866 347 T HN 0.115 nan 8.240 nan 0.000 0.444 348 D N 1.229 121.743 120.400 0.190 0.000 2.178 348 D HA -0.008 4.632 4.640 -0.000 0.000 0.201 348 D C 2.267 178.654 176.300 0.145 0.000 0.980 348 D CA 1.089 55.246 54.000 0.261 0.000 0.842 348 D CB -0.297 40.658 40.800 0.258 0.000 0.948 348 D HN 0.417 nan 8.370 nan 0.000 0.472 349 A N 0.435 123.308 122.820 0.087 0.000 1.929 349 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 349 A C 2.463 180.055 177.584 0.014 0.000 1.176 349 A CA 0.799 52.864 52.037 0.047 0.000 0.628 349 A CB -0.508 18.529 19.000 0.061 0.000 0.816 349 A HN 0.139 nan 8.150 nan 0.000 0.444 350 V N -1.648 118.247 119.914 -0.032 0.000 2.667 350 V HA -0.075 4.045 4.120 -0.000 0.000 0.252 350 V C 0.380 176.213 176.094 -0.435 0.000 1.065 350 V CA 1.041 63.199 62.300 -0.236 0.000 1.083 350 V CB -0.708 30.905 31.823 -0.350 0.000 0.692 350 V HN 0.484 nan 8.190 nan 0.000 0.468 351 F N 0.245 120.211 119.950 0.027 0.000 2.449 351 F HA 0.448 4.974 4.527 -0.000 0.000 0.344 351 F C -2.499 173.382 175.800 0.134 0.000 1.180 351 F CA -2.997 55.036 58.000 0.054 0.000 1.209 351 F CB 0.351 39.328 39.000 -0.038 0.000 1.440 351 F HN 0.006 nan 8.300 nan 0.000 0.526 352 P HA -0.006 nan 4.420 nan 0.000 0.261 352 P C -0.633 176.739 177.300 0.121 0.000 1.183 352 P CA 0.728 63.859 63.100 0.052 0.000 0.761 352 P CB 0.258 31.988 31.700 0.050 0.000 0.785 353 H N 0.527 119.604 119.070 0.011 0.000 2.928 353 H HA 0.438 4.994 4.556 -0.000 0.000 0.371 353 H C -1.254 174.050 175.328 -0.039 0.000 1.186 353 H CA -0.943 55.091 56.048 -0.023 0.000 1.134 353 H CB 1.665 31.285 29.762 -0.236 0.000 1.824 353 H HN 0.163 nan 8.280 nan 0.000 0.554 354 D N 1.852 122.394 120.400 0.238 0.000 2.622 354 D HA 0.184 4.823 4.640 -0.000 0.000 0.262 354 D C -1.274 175.290 176.300 0.441 0.000 1.189 354 D CA -0.214 53.963 54.000 0.295 0.000 0.985 354 D CB -0.726 40.261 40.800 0.312 0.000 0.994 354 D HN 0.466 nan 8.370 nan 0.000 0.513 355 Y N -0.372 120.213 120.300 0.475 0.000 2.592 355 Y HA 0.698 5.247 4.550 -0.000 0.000 0.334 355 Y C -1.768 174.410 175.900 0.463 0.000 1.136 355 Y CA -1.789 56.460 58.100 0.248 0.000 1.042 355 Y CB 0.351 38.826 38.460 0.025 0.000 1.325 355 Y HN 0.036 nan 8.280 nan 0.000 0.457 356 W N 2.378 123.932 121.300 0.423 0.000 3.074 356 W HA 0.773 5.433 4.660 -0.000 0.000 0.332 356 W C -2.548 174.186 176.519 0.359 0.000 1.253 356 W CA -1.986 55.566 57.345 0.345 0.000 1.180 356 W CB 1.066 30.644 29.460 0.196 0.000 1.445 356 W HN 0.718 nan 8.180 nan 0.000 0.573 357 F N 2.318 122.463 119.950 0.325 0.000 2.450 357 F HA 0.668 5.195 4.527 -0.000 0.000 0.332 357 F C -0.504 175.482 175.800 0.309 0.000 1.093 357 F CA -0.758 57.336 58.000 0.157 0.000 1.003 357 F CB 1.712 40.773 39.000 0.101 0.000 1.151 357 F HN 0.572 nan 8.300 nan 0.000 0.474 358 E N 5.037 124.874 120.200 -0.605 0.000 2.415 358 E HA 0.204 4.554 4.350 -0.000 0.000 0.302 358 E C -1.329 174.931 176.600 -0.566 0.000 0.907 358 E CA -0.708 55.487 56.400 -0.343 0.000 0.798 358 E CB 0.975 30.713 29.700 0.064 0.000 1.315 358 E HN 0.719 nan 8.360 nan 0.000 0.396 359 K N 2.914 123.019 120.400 -0.492 0.000 3.451 359 K HA -0.264 4.056 4.320 -0.000 0.000 0.273 359 K C 0.595 176.953 176.600 -0.404 0.000 0.944 359 K CA 0.856 56.963 56.287 -0.300 0.000 0.734 359 K CB -1.612 30.819 32.500 -0.114 0.000 1.437 359 K HN 1.040 nan 8.250 nan 0.000 0.454 360 G N -0.264 108.128 108.800 -0.681 0.000 2.162 360 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 360 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 360 G C -0.224 174.433 174.900 -0.405 0.000 0.976 360 G CA 0.755 45.580 45.100 -0.458 0.000 0.655 360 G HN 0.528 nan 8.290 nan 0.000 0.533 361 E N -0.948 118.849 120.200 -0.671 0.000 2.367 361 E HA 0.699 5.049 4.350 -0.000 0.000 0.273 361 E C -0.403 175.777 176.600 -0.701 0.000 0.903 361 E CA -0.924 55.117 56.400 -0.599 0.000 0.764 361 E CB 2.092 31.389 29.700 -0.670 0.000 1.252 361 E HN 0.151 nan 8.360 nan 0.000 0.446 362 L N 1.872 122.666 121.223 -0.716 0.000 2.334 362 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 362 L C -1.082 175.164 176.870 -1.040 0.000 1.020 362 L CA -0.685 53.774 54.840 -0.635 0.000 0.812 362 L CB 0.811 42.546 42.059 -0.539 0.000 1.264 362 L HN 0.471 nan 8.230 nan 0.000 0.439 363 F N 1.042 120.522 119.950 -0.783 0.000 2.569 363 F HA 0.460 4.987 4.527 -0.000 0.000 0.312 363 F C -0.199 175.025 175.800 -0.959 0.000 1.109 363 F CA -0.731 56.692 58.000 -0.962 0.000 0.919 363 F CB 2.002 40.174 39.000 -1.380 0.000 1.211 363 F HN -0.012 nan 8.300 nan 0.000 0.446 364 V N 2.568 122.201 119.914 -0.470 0.000 2.612 364 V HA 0.819 4.939 4.120 -0.000 0.000 0.301 364 V C 0.273 176.326 176.094 -0.068 0.000 1.046 364 V CA -0.188 61.944 62.300 -0.280 0.000 0.946 364 V CB 1.603 33.163 31.823 -0.438 0.000 1.003 364 V HN 0.865 nan 8.190 nan 0.000 0.459 365 G N 3.134 112.063 108.800 0.216 0.000 2.543 365 G HA2 0.320 4.280 3.960 -0.000 0.000 0.290 365 G HA3 0.320 4.280 3.960 -0.000 0.000 0.290 365 G C 0.254 175.390 174.900 0.394 0.000 1.310 365 G CA -0.232 45.121 45.100 0.422 0.000 1.025 365 G HN 0.696 nan 8.290 nan 0.000 0.502 366 E N -0.243 120.160 120.200 0.339 0.000 2.479 366 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 366 E C 0.686 177.405 176.600 0.198 0.000 1.049 366 E CA 0.116 56.680 56.400 0.274 0.000 0.870 366 E CB -0.060 29.763 29.700 0.206 0.000 0.944 366 E HN 0.283 nan 8.360 nan 0.000 0.492 367 T N 3.900 118.585 114.554 0.217 0.000 2.871 367 T HA 0.080 4.430 4.350 -0.000 0.000 0.296 367 T C -2.372 172.397 174.700 0.115 0.000 0.998 367 T CA -0.860 61.332 62.100 0.153 0.000 1.162 367 T CB 0.539 69.512 68.868 0.174 0.000 0.947 367 T HN -0.058 nan 8.240 nan 0.000 0.536 368 P HA 0.320 nan 4.420 nan 0.000 0.266 368 P C 0.751 178.023 177.300 -0.047 0.000 1.195 368 P CA 0.878 63.967 63.100 -0.019 0.000 0.768 368 P CB 0.302 31.980 31.700 -0.035 0.000 0.838 369 G N 2.643 111.381 108.800 -0.103 0.000 2.587 369 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 369 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 369 G C 0.263 175.056 174.900 -0.178 0.000 1.327 369 G CA 0.186 45.182 45.100 -0.174 0.000 0.898 369 G HN 0.706 nan 8.290 nan 0.000 0.551 370 H N -0.116 118.948 119.070 -0.011 0.000 2.547 370 H HA 0.452 5.007 4.556 -0.000 0.000 0.266 370 H C 2.055 177.589 175.328 0.342 0.000 0.988 370 H CA 1.023 57.079 56.048 0.013 0.000 1.147 370 H CB -0.162 29.692 29.762 0.152 0.000 1.365 370 H HN 2.366 nan 8.280 nan 0.000 0.589 371 G N -0.240 108.810 108.800 0.416 0.000 2.179 371 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 371 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 371 G C -0.047 175.121 174.900 0.447 0.000 0.977 371 G CA 0.346 45.698 45.100 0.419 0.000 0.641 371 G HN 0.452 nan 8.290 nan 0.000 0.533 372 V N 0.155 120.456 119.914 0.644 0.000 2.769 372 V HA 0.859 4.979 4.120 -0.000 0.000 0.312 372 V C 0.028 176.411 176.094 0.481 0.000 1.058 372 V CA -0.543 62.056 62.300 0.498 0.000 0.952 372 V CB 1.993 34.029 31.823 0.354 0.000 1.019 372 V HN 0.293 nan 8.190 nan 0.000 0.445 373 D N 0.654 121.285 120.400 0.385 0.000 2.752 373 D HA 0.568 5.208 4.640 -0.000 0.000 0.313 373 D C -1.552 174.932 176.300 0.306 0.000 1.225 373 D CA -0.439 53.769 54.000 0.348 0.000 0.976 373 D CB 2.671 43.631 40.800 0.267 0.000 1.443 373 D HN 0.533 nan 8.370 nan 0.000 0.515 374 I N 0.869 121.552 120.570 0.189 0.000 2.569 374 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 374 I C -1.385 174.699 176.117 -0.054 0.000 1.088 374 I CA -0.608 60.686 61.300 -0.010 0.000 1.047 374 I CB 1.830 39.818 38.000 -0.020 0.000 1.237 374 I HN 0.117 nan 8.210 nan 0.000 0.421 375 D N 7.065 127.393 120.400 -0.121 0.000 2.422 375 D HA 0.107 4.747 4.640 -0.000 0.000 0.227 375 D C 0.873 177.125 176.300 -0.081 0.000 1.190 375 D CA 0.135 54.096 54.000 -0.065 0.000 0.905 375 D CB 0.953 41.726 40.800 -0.045 0.000 1.034 375 D HN 0.603 nan 8.370 nan 0.000 0.507 376 E N 1.970 122.133 120.200 -0.063 0.000 2.118 376 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 376 E C 1.032 177.613 176.600 -0.033 0.000 0.992 376 E CA 1.161 57.530 56.400 -0.052 0.000 0.804 376 E CB 0.378 30.046 29.700 -0.053 0.000 0.741 376 E HN 0.478 nan 8.360 nan 0.000 0.458 377 E N 0.710 120.894 120.200 -0.027 0.000 2.047 377 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 377 E C 1.893 178.481 176.600 -0.020 0.000 0.987 377 E CA 0.532 56.919 56.400 -0.021 0.000 0.799 377 E CB -0.208 29.482 29.700 -0.017 0.000 0.752 377 E HN 0.093 nan 8.360 nan 0.000 0.449 378 L N 0.427 121.645 121.223 -0.007 0.000 2.056 378 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 378 L C 2.038 178.954 176.870 0.076 0.000 1.078 378 L CA 1.859 56.714 54.840 0.025 0.000 0.749 378 L CB -0.861 41.235 42.059 0.062 0.000 0.901 378 L HN 0.113 nan 8.230 nan 0.000 0.433 379 A N -0.285 122.563 122.820 0.046 0.000 1.948 379 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 379 A C 2.372 180.018 177.584 0.104 0.000 1.177 379 A CA 1.774 53.861 52.037 0.083 0.000 0.636 379 A CB -1.153 17.823 19.000 -0.039 0.000 0.815 379 A HN 0.563 nan 8.150 nan 0.000 0.449 380 A N -0.732 122.106 122.820 0.030 0.000 2.172 380 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 380 A C 1.852 179.413 177.584 -0.039 0.000 1.154 380 A CA 1.378 53.420 52.037 0.009 0.000 0.701 380 A CB -0.317 18.677 19.000 -0.009 0.000 0.789 380 A HN 0.558 nan 8.150 nan 0.000 0.465 381 K N -1.366 118.957 120.400 -0.128 0.000 2.444 381 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 381 K C -1.004 175.305 176.600 -0.486 0.000 1.024 381 K CA 0.233 56.326 56.287 -0.323 0.000 1.077 381 K CB 0.160 32.388 32.500 -0.454 0.000 0.833 381 K HN 0.553 nan 8.250 nan 0.000 0.517 382 Y N 1.728 122.046 120.300 0.030 0.000 2.805 382 Y HA 0.220 4.770 4.550 -0.000 0.000 0.339 382 Y C -2.382 173.552 175.900 0.057 0.000 1.012 382 Y CA -3.326 54.799 58.100 0.042 0.000 1.262 382 Y CB 0.634 39.128 38.460 0.057 0.000 1.100 382 Y HN -0.029 nan 8.280 nan 0.000 0.559 383 P HA -0.070 nan 4.420 nan 0.000 0.271 383 P C -0.271 177.122 177.300 0.156 0.000 1.218 383 P CA -0.099 63.083 63.100 0.136 0.000 0.780 383 P CB 1.073 32.825 31.700 0.086 0.000 0.901 384 Y N 3.001 123.334 120.300 0.055 0.000 2.903 384 Y HA 0.063 4.613 4.550 -0.000 0.000 0.338 384 Y C 0.378 176.287 175.900 0.015 0.000 1.265 384 Y CA 0.727 58.846 58.100 0.032 0.000 1.532 384 Y CB 0.372 38.844 38.460 0.021 0.000 1.293 384 Y HN 0.294 nan 8.280 nan 0.000 0.609 385 K N 7.889 127.827 120.400 -0.770 0.000 2.637 385 K HA 0.471 4.791 4.320 -0.000 0.000 0.248 385 K C -3.198 172.913 176.600 -0.815 0.000 0.971 385 K CA -2.298 53.639 56.287 -0.582 0.000 0.858 385 K CB 1.427 33.771 32.500 -0.261 0.000 1.170 385 K HN 0.266 nan 8.250 nan 0.000 0.443 386 P HA 0.091 nan 4.420 nan 0.000 0.260 386 P C -1.398 175.706 177.300 -0.327 0.000 1.172 386 P CA 0.215 63.042 63.100 -0.454 0.000 0.760 386 P CB 0.762 32.368 31.700 -0.156 0.000 0.773 387 A N 3.717 126.313 122.820 -0.373 0.000 2.459 387 A HA 0.631 4.951 4.320 -0.000 0.000 0.296 387 A C -1.667 175.745 177.584 -0.287 0.000 1.039 387 A CA -0.464 51.435 52.037 -0.230 0.000 0.698 387 A CB 0.902 19.790 19.000 -0.188 0.000 1.261 387 A HN 0.376 nan 8.150 nan 0.000 0.405 388 Y N 1.056 121.302 120.300 -0.090 0.000 2.487 388 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 388 Y C 0.411 176.214 175.900 -0.162 0.000 1.076 388 Y CA -0.680 57.361 58.100 -0.099 0.000 1.115 388 Y CB 1.642 40.047 38.460 -0.093 0.000 1.235 388 Y HN 0.610 nan 8.280 nan 0.000 0.468 389 L N 4.791 126.003 121.223 -0.019 0.000 2.418 389 L HA 0.348 4.687 4.340 -0.000 0.000 0.265 389 L C -1.958 174.648 176.870 -0.439 0.000 1.143 389 L CA -1.776 52.890 54.840 -0.289 0.000 0.809 389 L CB 0.785 42.687 42.059 -0.261 0.000 1.124 389 L HN 0.401 nan 8.230 nan 0.000 0.456 390 P HA 0.215 nan 4.420 nan 0.000 0.277 390 P C -1.070 175.836 177.300 -0.657 0.000 1.271 390 P CA -0.257 62.414 63.100 -0.715 0.000 0.795 390 P CB 1.275 32.525 31.700 -0.749 0.000 1.101 391 V N -4.116 115.625 119.914 -0.288 0.000 3.113 391 V HA 0.962 5.082 4.120 -0.000 0.000 0.316 391 V C -0.750 175.416 176.094 0.120 0.000 1.125 391 V CA -1.379 60.900 62.300 -0.035 0.000 1.026 391 V CB 1.229 33.045 31.823 -0.012 0.000 1.080 391 V HN 0.790 nan 8.190 nan 0.000 0.444 392 A N 1.900 124.868 122.820 0.247 0.000 2.414 392 A HA 0.952 5.272 4.320 -0.000 0.000 0.306 392 A C -0.466 177.290 177.584 0.287 0.000 1.054 392 A CA -0.943 51.278 52.037 0.307 0.000 0.724 392 A CB 1.755 21.000 19.000 0.410 0.000 1.267 392 A HN 0.919 nan 8.150 nan 0.000 0.418 393 R N 1.132 121.778 120.500 0.243 0.000 2.744 393 R HA 0.597 4.937 4.340 -0.000 0.000 0.279 393 R C -0.827 175.561 176.300 0.146 0.000 0.977 393 R CA -0.760 55.459 56.100 0.197 0.000 0.906 393 R CB 1.870 32.242 30.300 0.121 0.000 1.197 393 R HN 0.698 nan 8.270 nan 0.000 0.463 394 L N 1.612 122.871 121.223 0.060 0.000 2.479 394 L HA 0.126 4.465 4.340 -0.000 0.000 0.248 394 L C 1.637 178.484 176.870 -0.038 0.000 1.205 394 L CA -0.060 54.740 54.840 -0.068 0.000 0.817 394 L CB 0.431 42.355 42.059 -0.225 0.000 1.162 394 L HN 0.673 nan 8.230 nan 0.000 0.486 395 E N 0.644 120.797 120.200 -0.078 0.000 2.209 395 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 395 E C 0.829 177.405 176.600 -0.040 0.000 0.993 395 E CA 1.471 57.836 56.400 -0.059 0.000 0.819 395 E CB -0.109 29.540 29.700 -0.085 0.000 0.745 395 E HN 0.689 nan 8.360 nan 0.000 0.477 396 D N -0.946 119.428 120.400 -0.044 0.000 2.340 396 D HA 0.027 4.667 4.640 -0.000 0.000 0.220 396 D C 1.264 177.562 176.300 -0.004 0.000 1.039 396 D CA 0.723 54.708 54.000 -0.025 0.000 0.866 396 D CB 0.414 41.196 40.800 -0.030 0.000 0.913 396 D HN 0.215 nan 8.370 nan 0.000 0.523 397 G N -0.426 108.378 108.800 0.007 0.000 2.194 397 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.236 397 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.236 397 G C 0.421 175.353 174.900 0.054 0.000 0.987 397 G CA 0.116 45.233 45.100 0.028 0.000 0.635 397 G HN 0.424 nan 8.290 nan 0.000 0.520 398 T N 3.636 118.223 114.554 0.055 0.000 2.871 398 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 398 T C 0.966 175.779 174.700 0.187 0.000 0.998 398 T CA 0.190 62.355 62.100 0.109 0.000 1.162 398 T CB 0.613 69.542 68.868 0.101 0.000 0.947 398 T HN 0.191 nan 8.240 nan 0.000 0.536 399 M N 3.702 123.418 119.600 0.192 0.000 2.269 399 M HA 0.123 4.602 4.480 -0.000 0.000 0.350 399 M C 0.013 176.536 176.300 0.373 0.000 1.429 399 M CA 0.362 55.790 55.300 0.213 0.000 1.063 399 M CB -0.018 32.661 32.600 0.133 0.000 1.841 399 M HN 0.722 nan 8.290 nan 0.000 0.455 400 W N 3.378 124.717 121.300 0.064 0.000 3.518 400 W HA 0.348 5.008 4.660 -0.000 0.000 0.331 400 W C -0.679 175.869 176.519 0.049 0.000 1.205 400 W CA -0.638 56.741 57.345 0.056 0.000 0.956 400 W CB 1.584 31.089 29.460 0.075 0.000 1.645 400 W HN 0.408 nan 8.180 nan 0.000 0.615 401 N N 1.855 120.371 118.700 -0.307 0.000 2.425 401 N HA 0.097 4.837 4.740 -0.000 0.000 0.268 401 N C -0.661 174.872 175.510 0.038 0.000 0.991 401 N CA -0.283 52.639 53.050 -0.213 0.000 0.931 401 N CB 1.282 39.506 38.487 -0.438 0.000 1.130 401 N HN 0.351 nan 8.380 nan 0.000 0.493 402 W N 0.000 121.303 121.300 0.005 0.000 2.388 402 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 402 W CA 0.000 57.401 57.345 0.093 0.000 1.226 402 W CB 0.000 29.513 29.460 0.088 0.000 1.126 402 W HN 0.000 nan 8.180 nan 0.000 0.535