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 3jzh_1_A DATA FIRST_RESID 81 DATA SEQUENCE SFKCVNSLKE DHNQPLFGVQ FNWHSKEGDP LVFATVGSNR VTLYECHSQG DATA SEQUENCE EIRLLQSYVD ADADENFYTC AWTYDSNTSH PLLAVAGSRG IIRIINPITM DATA SEQUENCE QCIKHYVGHG NAINELKFHP RDPNLLLSVS KDHALRLWNI QTDTLVAIFG DATA SEQUENCE GVEGHRDEVL SADYDLLGEK IMSCGMDHSL KLWRINSKRM MNAIKESYDY DATA SEQUENCE NPNKTNRPFI SQKIHFPDFS TRDIHRNYVD CVRWLGDLIL SKSCENAIVC DATA SEQUENCE WKPGKMEDDI DKIKPSESNV TILGRFDYSQ CDIWYMRFSM DFWQKMLALG DATA SEQUENCE NQVGKLYVWD LEVEDPHKAK CTTLTHHKCG AAIRQTSFSR DSSILIAVCD DATA SEQUENCE DASIWRWDR 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.536 174.600 -0.107 0.000 1.055 81 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 81 S CB 0.000 63.087 63.200 -0.189 0.000 0.593 82 F N 4.188 124.218 119.950 0.135 0.000 2.578 82 F HA 0.507 5.030 4.527 -0.007 0.000 0.376 82 F C 0.892 176.916 175.800 0.374 0.000 1.085 82 F CA 0.257 58.407 58.000 0.250 0.000 1.260 82 F CB 0.484 39.627 39.000 0.239 0.000 1.095 82 F HN 0.165 nan 8.300 nan 0.000 0.573 83 K N 2.880 123.605 120.400 0.542 0.000 2.316 83 K HA 0.315 4.632 4.320 -0.006 0.000 0.251 83 K C -1.023 175.655 176.600 0.131 0.000 0.934 83 K CA -0.742 55.767 56.287 0.369 0.000 0.802 83 K CB 2.205 34.808 32.500 0.172 0.000 1.171 83 K HN 0.694 nan 8.250 nan 0.000 0.426 84 C N 3.378 122.422 119.300 -0.426 0.000 2.566 84 C HA 0.227 4.684 4.460 -0.006 0.000 0.393 84 C C 1.678 176.432 174.990 -0.393 0.000 1.309 84 C CA -0.376 58.010 59.018 -1.054 0.000 1.801 84 C CB -1.348 25.432 27.740 -1.599 0.000 2.493 84 C HN 0.649 nan 8.230 nan 0.000 0.575 85 V N 3.142 122.880 119.914 -0.294 0.000 3.645 85 V HA 0.446 4.562 4.120 -0.006 0.000 0.275 85 V C 0.356 176.364 176.094 -0.145 0.000 1.356 85 V CA 0.513 62.733 62.300 -0.134 0.000 1.051 85 V CB -0.722 31.077 31.823 -0.039 0.000 0.828 85 V HN 0.843 nan 8.190 nan 0.000 0.441 86 N N -0.117 118.447 118.700 -0.225 0.000 3.322 86 N HA 0.523 5.260 4.740 -0.006 0.000 0.233 86 N C -1.359 173.912 175.510 -0.398 0.000 1.399 86 N CA 0.563 53.465 53.050 -0.246 0.000 0.894 86 N CB 2.099 40.494 38.487 -0.153 0.000 1.440 86 N HN 0.566 nan 8.380 nan 0.000 0.503 87 S N -0.226 115.164 115.700 -0.517 0.000 2.596 87 S HA 0.898 5.364 4.470 -0.006 0.000 0.270 87 S C -1.201 173.045 174.600 -0.591 0.000 1.155 87 S CA -0.738 56.962 58.200 -0.834 0.000 0.827 87 S CB 1.561 63.729 63.200 -1.719 0.000 1.130 87 S HN 0.797 nan 8.310 nan 0.000 0.467 88 L N -1.603 119.277 121.223 -0.571 0.000 2.510 88 L HA 0.874 5.211 4.340 -0.006 0.000 0.252 88 L C -1.190 175.474 176.870 -0.344 0.000 1.091 88 L CA -0.978 53.639 54.840 -0.372 0.000 0.888 88 L CB 1.493 43.407 42.059 -0.241 0.000 1.507 88 L HN 0.892 nan 8.230 nan 0.000 0.407 89 K N -0.053 120.216 120.400 -0.219 0.000 2.427 89 K HA 0.500 4.817 4.320 -0.006 0.000 0.252 89 K C -1.213 175.299 176.600 -0.147 0.000 0.931 89 K CA -0.471 55.712 56.287 -0.174 0.000 0.793 89 K CB 1.969 34.382 32.500 -0.145 0.000 1.211 89 K HN 0.788 nan 8.250 nan 0.000 0.426 90 E N 1.466 121.553 120.200 -0.189 0.000 2.319 90 E HA -0.010 4.337 4.350 -0.006 0.000 0.268 90 E C 0.097 176.481 176.600 -0.360 0.000 1.050 90 E CA -0.175 56.084 56.400 -0.237 0.000 0.878 90 E CB 1.035 30.570 29.700 -0.275 0.000 1.066 90 E HN 0.689 nan 8.360 nan 0.000 0.406 91 D N 0.054 120.318 120.400 -0.226 0.000 2.310 91 D HA -0.206 4.431 4.640 -0.006 0.000 0.212 91 D C 1.377 177.603 176.300 -0.122 0.000 0.965 91 D CA 1.294 55.213 54.000 -0.135 0.000 0.879 91 D CB -0.179 40.594 40.800 -0.044 0.000 0.921 91 D HN 0.607 nan 8.370 nan 0.000 0.510 92 H N -1.125 117.947 119.070 0.003 0.000 2.529 92 H HA 0.200 4.752 4.556 -0.006 0.000 0.277 92 H C 0.335 175.657 175.328 -0.009 0.000 0.999 92 H CA 0.616 56.662 56.048 -0.003 0.000 1.256 92 H CB -0.992 28.770 29.762 0.001 0.000 1.402 92 H HN 0.105 nan 8.280 nan 0.000 0.566 93 N N 0.023 118.665 118.700 -0.097 0.000 2.713 93 N HA -0.210 4.527 4.740 -0.006 0.000 0.251 93 N C -0.791 174.791 175.510 0.120 0.000 1.117 93 N CA 0.773 53.825 53.050 0.003 0.000 0.770 93 N CB -0.480 38.009 38.487 0.003 0.000 1.137 93 N HN 0.490 nan 8.380 nan 0.000 0.566 94 Q N -0.371 119.637 119.800 0.348 0.000 2.195 94 Q HA 0.471 4.807 4.340 -0.006 0.000 0.250 94 Q C -2.418 173.593 176.000 0.019 0.000 0.988 94 Q CA -1.831 54.048 55.803 0.128 0.000 0.911 94 Q CB 0.295 29.054 28.738 0.034 0.000 1.258 94 Q HN -0.025 nan 8.270 nan 0.000 0.475 95 P HA 0.033 nan 4.420 nan 0.000 0.265 95 P C -0.518 176.505 177.300 -0.461 0.000 1.193 95 P CA 0.281 63.090 63.100 -0.485 0.000 0.765 95 P CB 0.309 31.366 31.700 -1.071 0.000 0.823 96 L N 4.123 125.231 121.223 -0.191 0.000 2.342 96 L HA 0.181 4.517 4.340 -0.006 0.000 0.285 96 L C 0.883 177.724 176.870 -0.048 0.000 1.095 96 L CA -0.128 54.688 54.840 -0.039 0.000 0.843 96 L CB -0.237 41.878 42.059 0.094 0.000 1.201 96 L HN 0.399 nan 8.230 nan 0.000 0.445 97 F N 1.360 121.420 119.950 0.184 0.000 2.664 97 F HA 0.233 4.756 4.527 -0.006 0.000 0.296 97 F C 1.467 177.397 175.800 0.216 0.000 1.125 97 F CA -0.257 57.874 58.000 0.218 0.000 1.444 97 F CB 0.351 39.499 39.000 0.247 0.000 1.114 97 F HN 0.428 nan 8.300 nan 0.000 0.576 98 G N -0.575 108.430 108.800 0.342 0.000 2.659 98 G HA2 0.548 4.504 3.960 -0.006 0.000 0.296 98 G HA3 0.548 4.504 3.960 -0.006 0.000 0.296 98 G C -2.085 172.930 174.900 0.191 0.000 1.369 98 G CA -0.709 44.536 45.100 0.242 0.000 0.937 98 G HN -0.130 nan 8.290 nan 0.000 0.485 99 V N 0.785 120.790 119.914 0.151 0.000 2.851 99 V HA 0.780 4.897 4.120 -0.006 0.000 0.307 99 V C -1.766 174.421 176.094 0.155 0.000 1.129 99 V CA -0.727 61.665 62.300 0.153 0.000 0.932 99 V CB 2.137 34.003 31.823 0.071 0.000 1.024 99 V HN 0.732 nan 8.190 nan 0.000 0.426 100 Q N 5.130 125.076 119.800 0.243 0.000 2.263 100 Q HA 0.436 4.773 4.340 -0.006 0.000 0.266 100 Q C -1.166 175.078 176.000 0.407 0.000 1.002 100 Q CA -0.292 55.694 55.803 0.304 0.000 0.790 100 Q CB 2.305 31.288 28.738 0.408 0.000 1.272 100 Q HN 0.736 nan 8.270 nan 0.000 0.435 101 F N 1.892 121.967 119.950 0.208 0.000 2.563 101 F HA 0.017 4.540 4.527 -0.006 0.000 0.363 101 F C 1.387 176.978 175.800 -0.349 0.000 1.123 101 F CA 0.176 58.243 58.000 0.112 0.000 1.307 101 F CB 0.462 39.603 39.000 0.236 0.000 1.115 101 F HN 0.393 nan 8.300 nan 0.000 0.592 102 N N 3.347 121.729 118.700 -0.529 0.000 2.415 102 N HA -0.021 4.716 4.740 -0.006 0.000 0.250 102 N C 0.104 175.444 175.510 -0.283 0.000 1.127 102 N CA -0.227 52.062 53.050 -1.268 0.000 0.945 102 N CB 0.062 37.452 38.487 -1.828 0.000 1.196 102 N HN 0.431 nan 8.380 nan 0.000 0.499 103 W N 1.762 122.821 121.300 -0.401 0.000 3.077 103 W HA 0.059 4.714 4.660 -0.009 0.000 0.245 103 W C 0.362 176.571 176.519 -0.516 0.000 1.316 103 W CA 0.084 57.201 57.345 -0.380 0.000 1.537 103 W CB -0.715 28.583 29.460 -0.269 0.000 1.131 103 W HN 0.739 nan 8.180 nan 0.000 0.695 104 H N -1.828 117.304 119.070 0.102 0.000 2.537 104 H HA 0.220 4.772 4.556 -0.006 0.000 0.295 104 H C 0.930 176.236 175.328 -0.036 0.000 1.054 104 H CA -0.199 55.871 56.048 0.037 0.000 1.156 104 H CB -0.126 29.719 29.762 0.139 0.000 1.468 104 H HN -0.307 nan 8.280 nan 0.000 0.551 105 S N 2.214 117.902 115.700 -0.020 0.000 2.558 105 S HA -0.029 4.438 4.470 -0.006 0.000 0.291 105 S C 0.579 175.169 174.600 -0.017 0.000 1.306 105 S CA -0.064 58.120 58.200 -0.027 0.000 1.056 105 S CB 0.442 63.618 63.200 -0.041 0.000 0.836 105 S HN 0.342 nan 8.310 nan 0.000 0.504 106 K N 2.612 123.012 120.400 -0.001 0.000 2.237 106 K HA 0.099 4.415 4.320 -0.006 0.000 0.270 106 K C 0.526 177.115 176.600 -0.019 0.000 1.015 106 K CA -0.309 55.973 56.287 -0.007 0.000 0.949 106 K CB 0.449 32.958 32.500 0.015 0.000 0.976 106 K HN 0.687 nan 8.250 nan 0.000 0.472 107 E N 0.212 120.396 120.200 -0.027 0.000 2.608 107 E HA -0.113 4.233 4.350 -0.006 0.000 0.259 107 E C 0.719 177.311 176.600 -0.015 0.000 0.951 107 E CA 1.119 57.502 56.400 -0.029 0.000 0.945 107 E CB 0.041 29.724 29.700 -0.028 0.000 0.916 107 E HN 0.773 nan 8.360 nan 0.000 0.477 108 G N 3.901 112.692 108.800 -0.015 0.000 2.205 108 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.261 108 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.261 108 G C -0.114 174.790 174.900 0.006 0.000 0.980 108 G CA 0.358 45.456 45.100 -0.003 0.000 0.632 108 G HN 0.647 nan 8.290 nan 0.000 0.533 109 D N 1.595 121.998 120.400 0.004 0.000 2.312 109 D HA 0.544 5.181 4.640 -0.006 0.000 0.248 109 D C -1.702 174.598 176.300 0.000 0.000 1.086 109 D CA -1.109 52.898 54.000 0.012 0.000 0.948 109 D CB 0.681 41.489 40.800 0.014 0.000 1.162 109 D HN 0.142 nan 8.370 nan 0.000 0.446 110 P HA 0.154 nan 4.420 nan 0.000 0.272 110 P C -0.296 176.997 177.300 -0.012 0.000 1.230 110 P CA -0.351 62.712 63.100 -0.062 0.000 0.788 110 P CB 0.542 32.134 31.700 -0.181 0.000 0.949 111 L N 0.724 121.962 121.223 0.025 0.000 2.397 111 L HA 0.346 4.683 4.340 -0.006 0.000 0.271 111 L C -0.001 177.022 176.870 0.256 0.000 1.148 111 L CA -0.333 54.609 54.840 0.170 0.000 0.825 111 L CB 0.391 42.584 42.059 0.222 0.000 1.117 111 L HN 0.069 nan 8.230 nan 0.000 0.456 112 V N 3.188 123.274 119.914 0.286 0.000 2.789 112 V HA 0.532 4.649 4.120 -0.006 0.000 0.311 112 V C -0.594 175.596 176.094 0.159 0.000 1.073 112 V CA -0.545 61.838 62.300 0.139 0.000 0.921 112 V CB 1.918 33.749 31.823 0.014 0.000 1.009 112 V HN 0.587 nan 8.190 nan 0.000 0.426 113 F N 2.057 121.972 119.950 -0.059 0.000 2.588 113 F HA 0.998 5.521 4.527 -0.005 0.000 0.314 113 F C -0.137 175.804 175.800 0.234 0.000 1.069 113 F CA -1.232 56.701 58.000 -0.112 0.000 0.931 113 F CB 1.696 40.226 39.000 -0.783 0.000 1.260 113 F HN 0.582 nan 8.300 nan 0.000 0.465 114 A N 1.395 124.522 122.820 0.512 0.000 2.324 114 A HA 0.773 5.090 4.320 -0.006 0.000 0.330 114 A C -0.342 177.455 177.584 0.355 0.000 1.165 114 A CA -0.246 51.989 52.037 0.330 0.000 0.813 114 A CB 0.783 19.892 19.000 0.181 0.000 1.197 114 A HN 1.074 nan 8.150 nan 0.000 0.484 115 T N -1.026 113.719 114.554 0.318 0.000 2.912 115 T HA 0.722 5.069 4.350 -0.006 0.000 0.288 115 T C -0.390 174.441 174.700 0.218 0.000 1.030 115 T CA -0.386 61.897 62.100 0.306 0.000 1.020 115 T CB 1.123 70.219 68.868 0.380 0.000 1.056 115 T HN 1.575 nan 8.240 nan 0.000 0.480 116 V N -0.986 119.057 119.914 0.215 0.000 2.588 116 V HA 1.019 5.136 4.120 -0.006 0.000 0.304 116 V C 0.114 176.356 176.094 0.247 0.000 1.042 116 V CA -0.413 62.019 62.300 0.221 0.000 0.877 116 V CB 0.986 32.941 31.823 0.220 0.000 0.996 116 V HN 1.528 nan 8.190 nan 0.000 0.425 117 G N 0.938 109.853 108.800 0.192 0.000 2.547 117 G HA2 0.644 4.601 3.960 -0.006 0.000 0.291 117 G HA3 0.644 4.601 3.960 -0.006 0.000 0.291 117 G C -0.512 174.288 174.900 -0.167 0.000 1.471 117 G CA 0.500 45.627 45.100 0.045 0.000 0.798 117 G HN 1.780 nan 8.290 nan 0.000 0.504 118 S N -0.487 115.067 115.700 -0.243 0.000 3.469 118 S HA -0.302 4.164 4.470 -0.006 0.000 0.628 118 S C 1.134 175.647 174.600 -0.146 0.000 2.687 118 S CA 2.011 60.048 58.200 -0.272 0.000 3.829 118 S CB -1.026 61.811 63.200 -0.604 0.000 0.258 118 S HN 2.276 nan 8.310 nan 0.000 1.222 119 N N 2.194 120.790 118.700 -0.174 0.000 2.378 119 N HA 0.214 4.951 4.740 -0.006 0.000 0.243 119 N C 0.016 175.555 175.510 0.049 0.000 1.137 119 N CA 0.179 53.092 53.050 -0.228 0.000 0.862 119 N CB -0.582 37.750 38.487 -0.259 0.000 1.116 119 N HN 0.876 nan 8.380 nan 0.000 0.499 120 R N -1.647 118.989 120.500 0.227 0.000 2.836 120 R HA 0.726 5.062 4.340 -0.006 0.000 0.269 120 R C -1.619 174.863 176.300 0.303 0.000 1.010 120 R CA -0.892 55.381 56.100 0.288 0.000 0.930 120 R CB 1.317 31.680 30.300 0.105 0.000 1.218 120 R HN -0.149 nan 8.270 nan 0.000 0.473 121 V N 0.502 120.523 119.914 0.178 0.000 2.604 121 V HA 0.586 4.703 4.120 -0.006 0.000 0.305 121 V C -0.609 175.511 176.094 0.044 0.000 1.043 121 V CA -0.750 61.584 62.300 0.057 0.000 0.888 121 V CB 1.849 33.627 31.823 -0.076 0.000 0.995 121 V HN 0.920 nan 8.190 nan 0.000 0.429 122 T N 4.954 119.523 114.554 0.026 0.000 2.886 122 T HA 0.705 5.052 4.350 -0.006 0.000 0.292 122 T C -0.892 173.691 174.700 -0.194 0.000 1.012 122 T CA -0.452 61.582 62.100 -0.110 0.000 0.982 122 T CB 1.777 70.564 68.868 -0.135 0.000 1.018 122 T HN 0.294 nan 8.240 nan 0.000 0.451 123 L N 2.860 123.897 121.223 -0.309 0.000 2.322 123 L HA 0.632 4.968 4.340 -0.006 0.000 0.279 123 L C -1.037 175.473 176.870 -0.599 0.000 1.036 123 L CA -0.523 54.154 54.840 -0.271 0.000 0.807 123 L CB 0.604 42.619 42.059 -0.074 0.000 1.226 123 L HN 0.645 nan 8.230 nan 0.000 0.433 124 Y N 0.344 120.359 120.300 -0.474 0.000 2.545 124 Y HA 0.531 5.078 4.550 -0.006 0.000 0.348 124 Y C -0.209 175.447 175.900 -0.407 0.000 1.002 124 Y CA -0.835 56.959 58.100 -0.511 0.000 1.039 124 Y CB 1.969 39.904 38.460 -0.876 0.000 1.271 124 Y HN 0.467 nan 8.280 nan 0.000 0.467 125 E N 0.964 121.181 120.200 0.028 0.000 2.171 125 E HA 0.491 4.838 4.350 -0.006 0.000 0.271 125 E C -1.475 175.202 176.600 0.127 0.000 0.916 125 E CA -0.661 55.780 56.400 0.068 0.000 0.774 125 E CB 1.030 30.811 29.700 0.135 0.000 1.128 125 E HN 0.654 nan 8.360 nan 0.000 0.403 126 C N 4.746 124.105 119.300 0.098 0.000 2.415 126 C HA 0.381 4.838 4.460 -0.006 0.000 0.369 126 C C 0.057 174.931 174.990 -0.193 0.000 1.279 126 C CA -0.462 58.628 59.018 0.121 0.000 1.886 126 C CB -0.889 27.023 27.740 0.288 0.000 2.468 126 C HN 0.659 nan 8.230 nan 0.000 0.553 127 H N 0.546 119.692 119.070 0.127 0.000 2.864 127 H HA 0.432 4.985 4.556 -0.005 0.000 0.354 127 H C 0.168 175.541 175.328 0.074 0.000 1.208 127 H CA -0.252 55.848 56.048 0.087 0.000 1.191 127 H CB 1.812 31.613 29.762 0.065 0.000 1.889 127 H HN 0.644 nan 8.280 nan 0.000 0.574 128 S N 0.159 115.982 115.700 0.204 0.000 2.580 128 S HA -0.020 4.447 4.470 -0.006 0.000 0.266 128 S C 0.148 174.806 174.600 0.096 0.000 1.354 128 S CA -0.413 57.858 58.200 0.118 0.000 1.008 128 S CB 0.616 63.872 63.200 0.094 0.000 0.898 128 S HN 0.677 nan 8.310 nan 0.000 0.555 129 Q N -0.088 119.751 119.800 0.065 0.000 2.475 129 Q HA -0.107 4.230 4.340 -0.006 0.000 0.280 129 Q C 0.992 177.017 176.000 0.041 0.000 1.234 129 Q CA 1.313 57.143 55.803 0.044 0.000 0.873 129 Q CB -2.211 26.547 28.738 0.033 0.000 1.256 129 Q HN 1.955 nan 8.270 nan 0.000 0.475 130 G N -0.605 108.227 108.800 0.053 0.000 2.186 130 G HA2 -0.428 3.529 3.960 -0.006 0.000 0.266 130 G HA3 -0.428 3.529 3.960 -0.006 0.000 0.266 130 G C 0.044 174.975 174.900 0.052 0.000 0.982 130 G CA 0.513 45.639 45.100 0.042 0.000 0.670 130 G HN 0.605 nan 8.290 nan 0.000 0.533 131 E N -0.018 120.233 120.200 0.084 0.000 2.465 131 E HA 0.288 4.635 4.350 -0.006 0.000 0.260 131 E C 0.268 176.956 176.600 0.147 0.000 0.980 131 E CA -0.142 56.317 56.400 0.099 0.000 0.927 131 E CB 0.074 29.843 29.700 0.114 0.000 0.934 131 E HN 0.388 nan 8.360 nan 0.000 0.459 132 I N 5.865 126.503 120.570 0.113 0.000 2.460 132 I HA 0.223 4.390 4.170 -0.006 0.000 0.277 132 I C 0.228 176.449 176.117 0.173 0.000 1.057 132 I CA -0.483 60.904 61.300 0.145 0.000 1.179 132 I CB 0.920 38.949 38.000 0.049 0.000 1.329 132 I HN 0.355 nan 8.210 nan 0.000 0.478 133 R N 5.109 125.742 120.500 0.222 0.000 2.296 133 R HA 0.270 4.607 4.340 -0.006 0.000 0.323 133 R C -0.483 175.915 176.300 0.164 0.000 1.067 133 R CA -0.725 55.479 56.100 0.174 0.000 0.946 133 R CB 0.671 31.080 30.300 0.182 0.000 0.991 133 R HN 0.464 nan 8.270 nan 0.000 0.448 134 L N 5.390 126.689 121.223 0.126 0.000 2.455 134 L HA 0.037 4.374 4.340 -0.006 0.000 0.272 134 L C -0.347 176.456 176.870 -0.112 0.000 1.174 134 L CA 0.378 55.194 54.840 -0.041 0.000 0.869 134 L CB 0.688 42.743 42.059 -0.007 0.000 1.130 134 L HN 0.699 nan 8.230 nan 0.000 0.474 135 L N 3.183 124.273 121.223 -0.222 0.000 2.985 135 L HA 0.467 4.804 4.340 -0.006 0.000 0.177 135 L C 0.252 177.043 176.870 -0.131 0.000 1.387 135 L CA 0.612 55.372 54.840 -0.134 0.000 0.982 135 L CB -0.717 41.276 42.059 -0.111 0.000 1.376 135 L HN 0.825 nan 8.230 nan 0.000 0.603 136 Q N -1.419 118.291 119.800 -0.149 0.000 2.482 136 Q HA 0.472 4.808 4.340 -0.006 0.000 0.286 136 Q C -1.706 174.234 176.000 -0.100 0.000 1.007 136 Q CA -0.380 55.364 55.803 -0.098 0.000 0.801 136 Q CB 2.178 30.888 28.738 -0.047 0.000 1.455 136 Q HN 0.231 nan 8.270 nan 0.000 0.398 137 S N 0.917 116.581 115.700 -0.059 0.000 2.607 137 S HA 0.502 4.968 4.470 -0.006 0.000 0.303 137 S C -1.750 172.877 174.600 0.046 0.000 1.086 137 S CA -0.443 57.743 58.200 -0.022 0.000 0.995 137 S CB 0.934 64.120 63.200 -0.024 0.000 1.084 137 S HN 0.499 nan 8.310 nan 0.000 0.507 138 Y N 2.029 122.303 120.300 -0.044 0.000 2.331 138 Y HA 0.611 5.158 4.550 -0.005 0.000 0.338 138 Y C -1.084 174.841 175.900 0.042 0.000 0.992 138 Y CA -0.603 57.484 58.100 -0.021 0.000 1.121 138 Y CB 0.650 39.074 38.460 -0.060 0.000 1.184 138 Y HN 0.324 nan 8.280 nan 0.000 0.469 139 V N 6.415 125.968 119.914 -0.602 0.000 2.409 139 V HA 0.161 4.278 4.120 -0.006 0.000 0.291 139 V C -0.387 175.333 176.094 -0.623 0.000 1.020 139 V CA -1.028 61.034 62.300 -0.398 0.000 0.848 139 V CB 1.357 33.048 31.823 -0.221 0.000 0.990 139 V HN 0.806 nan 8.190 nan 0.000 0.430 140 D N 3.467 123.685 120.400 -0.303 0.000 2.423 140 D HA 0.296 4.932 4.640 -0.006 0.000 0.238 140 D C 1.273 177.458 176.300 -0.193 0.000 1.142 140 D CA 0.741 54.628 54.000 -0.188 0.000 0.884 140 D CB 1.631 42.362 40.800 -0.115 0.000 1.199 140 D HN 0.661 nan 8.370 nan 0.000 0.438 141 A N 3.240 125.980 122.820 -0.134 0.000 1.948 141 A HA -0.155 4.161 4.320 -0.006 0.000 0.220 141 A C 1.090 178.612 177.584 -0.104 0.000 1.177 141 A CA 1.363 53.336 52.037 -0.106 0.000 0.636 141 A CB -0.291 18.665 19.000 -0.074 0.000 0.815 141 A HN 0.678 nan 8.150 nan 0.000 0.449 142 D N -0.716 119.615 120.400 -0.115 0.000 2.316 142 D HA 0.509 5.146 4.640 -0.006 0.000 0.245 142 D C 0.999 177.217 176.300 -0.137 0.000 1.171 142 D CA 0.430 54.359 54.000 -0.117 0.000 0.856 142 D CB 1.289 42.015 40.800 -0.122 0.000 1.090 142 D HN 0.132 nan 8.370 nan 0.000 0.476 143 A N 4.039 126.794 122.820 -0.108 0.000 2.070 143 A HA -0.137 4.180 4.320 -0.006 0.000 0.220 143 A C 1.412 178.929 177.584 -0.111 0.000 1.159 143 A CA 0.999 52.974 52.037 -0.103 0.000 0.656 143 A CB 0.024 18.981 19.000 -0.072 0.000 0.800 143 A HN 0.567 nan 8.150 nan 0.000 0.453 144 D N -0.465 119.867 120.400 -0.113 0.000 2.339 144 D HA 0.070 4.707 4.640 -0.006 0.000 0.217 144 D C 0.574 176.775 176.300 -0.165 0.000 1.050 144 D CA 0.160 54.094 54.000 -0.111 0.000 0.856 144 D CB 0.016 40.767 40.800 -0.083 0.000 0.922 144 D HN 0.537 nan 8.370 nan 0.000 0.518 145 E N 1.521 121.579 120.200 -0.237 0.000 2.415 145 E HA 0.039 4.386 4.350 -0.006 0.000 0.262 145 E C -0.332 176.026 176.600 -0.403 0.000 1.038 145 E CA -0.009 56.161 56.400 -0.383 0.000 0.921 145 E CB 0.367 29.733 29.700 -0.556 0.000 0.950 145 E HN -0.177 nan 8.360 nan 0.000 0.438 146 N N 3.777 122.209 118.700 -0.447 0.000 2.519 146 N HA 0.198 4.935 4.740 -0.006 0.000 0.286 146 N C -1.875 173.425 175.510 -0.350 0.000 1.079 146 N CA -0.531 52.346 53.050 -0.288 0.000 0.878 146 N CB 0.134 38.594 38.487 -0.044 0.000 1.375 146 N HN 0.236 nan 8.380 nan 0.000 0.514 147 F N 2.927 122.863 119.950 -0.023 0.000 2.412 147 F HA 0.281 4.804 4.527 -0.006 0.000 0.348 147 F C 0.865 176.825 175.800 0.266 0.000 1.102 147 F CA -0.216 57.782 58.000 -0.004 0.000 1.196 147 F CB 0.600 39.631 39.000 0.051 0.000 1.144 147 F HN 0.486 nan 8.300 nan 0.000 0.541 148 Y N -0.181 120.304 120.300 0.308 0.000 2.558 148 Y HA 0.169 4.715 4.550 -0.006 0.000 0.273 148 Y C 1.194 177.267 175.900 0.288 0.000 1.100 148 Y CA 0.099 58.333 58.100 0.223 0.000 1.276 148 Y CB 0.005 38.470 38.460 0.008 0.000 1.196 148 Y HN 0.487 nan 8.280 nan 0.000 0.527 149 T N 0.136 114.911 114.554 0.368 0.000 2.894 149 T HA 0.650 4.996 4.350 -0.006 0.000 0.309 149 T C -1.351 173.406 174.700 0.094 0.000 1.208 149 T CA -0.455 61.783 62.100 0.231 0.000 1.016 149 T CB 0.893 69.888 68.868 0.211 0.000 1.192 149 T HN 0.216 nan 8.240 nan 0.000 0.491 150 C N 1.696 121.025 119.300 0.049 0.000 3.241 150 C HA 1.050 5.507 4.460 -0.006 0.000 0.312 150 C C -0.823 174.161 174.990 -0.011 0.000 1.350 150 C CA -0.498 58.488 59.018 -0.052 0.000 1.415 150 C CB 0.647 28.304 27.740 -0.139 0.000 1.770 150 C HN 1.329 nan 8.230 nan 0.000 0.466 151 A N 0.363 123.171 122.820 -0.020 0.000 2.517 151 A HA 0.756 5.073 4.320 -0.006 0.000 0.297 151 A C -1.717 176.014 177.584 0.245 0.000 1.050 151 A CA -0.317 51.828 52.037 0.179 0.000 0.694 151 A CB 0.574 19.736 19.000 0.271 0.000 1.277 151 A HN 0.957 nan 8.150 nan 0.000 0.400 152 W N 0.900 122.373 121.300 0.288 0.000 2.381 152 W HA 0.688 5.344 4.660 -0.007 0.000 0.329 152 W C 0.847 177.360 176.519 -0.010 0.000 1.157 152 W CA 0.474 57.935 57.345 0.194 0.000 1.240 152 W CB 2.066 31.668 29.460 0.238 0.000 1.199 152 W HN 0.828 nan 8.180 nan 0.000 0.579 153 T N 0.816 115.300 114.554 -0.117 0.000 2.598 153 T HA 0.621 4.968 4.350 -0.006 0.000 0.289 153 T C -1.761 172.747 174.700 -0.320 0.000 1.056 153 T CA -0.561 61.152 62.100 -0.644 0.000 1.088 153 T CB 0.546 68.399 68.868 -1.693 0.000 1.519 153 T HN 0.271 nan 8.240 nan 0.000 0.488 154 Y N -0.500 119.554 120.300 -0.411 0.000 2.609 154 Y HA 0.666 5.213 4.550 -0.006 0.000 0.342 154 Y C -0.510 175.308 175.900 -0.137 0.000 1.058 154 Y CA -1.390 56.595 58.100 -0.191 0.000 1.055 154 Y CB 0.654 39.002 38.460 -0.186 0.000 1.292 154 Y HN 0.472 nan 8.280 nan 0.000 0.476 155 D N 1.084 121.538 120.400 0.090 0.000 2.425 155 D HA 0.019 4.656 4.640 -0.006 0.000 0.247 155 D C 0.877 177.231 176.300 0.090 0.000 1.147 155 D CA 0.725 54.751 54.000 0.042 0.000 0.879 155 D CB 1.452 42.291 40.800 0.065 0.000 1.179 155 D HN 0.794 nan 8.370 nan 0.000 0.456 156 S N 3.173 118.889 115.700 0.027 0.000 2.527 156 S HA -0.036 4.431 4.470 -0.006 0.000 0.222 156 S C 1.092 175.728 174.600 0.060 0.000 0.985 156 S CA 0.108 58.350 58.200 0.070 0.000 0.921 156 S CB 0.148 63.353 63.200 0.010 0.000 0.772 156 S HN 0.470 nan 8.310 nan 0.000 0.529 157 N N 1.885 120.602 118.700 0.028 0.000 2.349 157 N HA -0.008 4.729 4.740 -0.006 0.000 0.180 157 N C 1.850 177.336 175.510 -0.040 0.000 1.024 157 N CA 1.890 54.941 53.050 0.001 0.000 0.869 157 N CB -0.527 37.962 38.487 0.003 0.000 1.022 157 N HN 0.747 nan 8.380 nan 0.000 0.433 158 T N -1.690 112.817 114.554 -0.080 0.000 3.065 158 T HA 0.071 4.418 4.350 -0.006 0.000 0.252 158 T C 1.173 175.640 174.700 -0.388 0.000 1.099 158 T CA 1.035 62.987 62.100 -0.246 0.000 1.063 158 T CB -0.004 68.684 68.868 -0.300 0.000 0.948 158 T HN 0.244 nan 8.240 nan 0.000 0.506 159 S N -0.184 115.422 115.700 -0.157 0.000 2.691 159 S HA -0.236 4.231 4.470 -0.006 0.000 0.262 159 S C 0.000 174.590 174.600 -0.018 0.000 1.284 159 S CA 0.770 58.904 58.200 -0.109 0.000 1.372 159 S CB -2.514 60.582 63.200 -0.172 0.000 1.693 159 S HN 0.805 nan 8.310 nan 0.000 0.647 160 H N 3.777 122.902 119.070 0.092 0.000 2.848 160 H HA 0.495 5.048 4.556 -0.006 0.000 0.341 160 H C -2.394 173.027 175.328 0.156 0.000 1.060 160 H CA -0.867 55.241 56.048 0.099 0.000 1.444 160 H CB -0.086 29.723 29.762 0.078 0.000 1.446 160 H HN 0.357 nan 8.280 nan 0.000 0.583 161 P HA 0.105 nan 4.420 nan 0.000 0.269 161 P C -0.241 177.239 177.300 0.300 0.000 1.209 161 P CA 0.107 63.422 63.100 0.358 0.000 0.776 161 P CB 0.710 32.653 31.700 0.405 0.000 0.876 162 L N 1.843 123.210 121.223 0.241 0.000 2.350 162 L HA 0.637 4.974 4.340 -0.006 0.000 0.260 162 L C -0.865 176.015 176.870 0.015 0.000 1.015 162 L CA -1.042 53.852 54.840 0.091 0.000 0.821 162 L CB 1.931 43.994 42.059 0.007 0.000 1.370 162 L HN 0.176 nan 8.230 nan 0.000 0.416 163 L N 1.852 122.976 121.223 -0.164 0.000 2.376 163 L HA 0.830 5.167 4.340 -0.006 0.000 0.275 163 L C -0.610 176.118 176.870 -0.236 0.000 0.987 163 L CA -0.261 54.329 54.840 -0.417 0.000 0.828 163 L CB 1.586 43.172 42.059 -0.789 0.000 1.249 163 L HN 0.635 nan 8.230 nan 0.000 0.409 164 A N 4.993 127.757 122.820 -0.095 0.000 2.305 164 A HA 0.808 5.125 4.320 -0.006 0.000 0.322 164 A C -0.768 176.706 177.584 -0.183 0.000 1.187 164 A CA -0.129 51.871 52.037 -0.062 0.000 0.825 164 A CB 1.066 20.126 19.000 0.099 0.000 1.164 164 A HN 1.195 nan 8.150 nan 0.000 0.498 165 V N -1.299 118.461 119.914 -0.258 0.000 2.962 165 V HA 1.031 5.148 4.120 -0.006 0.000 0.313 165 V C -0.209 175.768 176.094 -0.196 0.000 1.099 165 V CA -0.231 61.868 62.300 -0.335 0.000 0.971 165 V CB 1.085 32.484 31.823 -0.706 0.000 1.028 165 V HN 2.220 nan 8.190 nan 0.000 0.430 166 A N 1.044 123.853 122.820 -0.018 0.000 2.601 166 A HA 1.057 5.374 4.320 -0.006 0.000 0.291 166 A C -0.133 177.582 177.584 0.219 0.000 1.075 166 A CA 0.033 52.162 52.037 0.152 0.000 0.671 166 A CB 1.204 20.240 19.000 0.061 0.000 1.277 166 A HN 2.495 nan 8.150 nan 0.000 0.417 167 G N -0.867 107.951 108.800 0.030 0.000 2.562 167 G HA2 0.553 4.510 3.960 -0.006 0.000 0.190 167 G HA3 0.553 4.510 3.960 -0.006 0.000 0.190 167 G C 1.047 175.585 174.900 -0.603 0.000 1.196 167 G CA 1.094 45.908 45.100 -0.476 0.000 0.986 167 G HN 1.888 nan 8.290 nan 0.000 0.512 168 S N -0.037 115.131 115.700 -0.886 0.000 2.399 168 S HA -0.084 4.382 4.470 -0.006 0.000 0.231 168 S C 1.972 176.433 174.600 -0.231 0.000 1.022 168 S CA 1.533 59.438 58.200 -0.491 0.000 0.983 168 S CB -0.275 62.717 63.200 -0.346 0.000 0.803 168 S HN 0.502 nan 8.310 nan 0.000 0.480 169 R N 1.198 121.568 120.500 -0.217 0.000 2.285 169 R HA 0.103 4.439 4.340 -0.006 0.000 0.213 169 R C 1.625 177.900 176.300 -0.041 0.000 1.068 169 R CA 0.489 56.520 56.100 -0.114 0.000 1.004 169 R CB -0.783 29.446 30.300 -0.119 0.000 0.873 169 R HN 0.659 nan 8.270 nan 0.000 0.467 170 G N 1.315 110.095 108.800 -0.033 0.000 2.176 170 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.252 170 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.252 170 G C 0.042 174.999 174.900 0.095 0.000 1.024 170 G CA 0.029 45.162 45.100 0.054 0.000 0.755 170 G HN 0.268 nan 8.290 nan 0.000 0.507 171 I N 0.513 121.122 120.570 0.065 0.000 2.378 171 I HA 0.439 4.606 4.170 -0.006 0.000 0.291 171 I C 0.581 176.741 176.117 0.072 0.000 0.992 171 I CA -1.071 60.277 61.300 0.079 0.000 1.154 171 I CB 1.529 39.572 38.000 0.071 0.000 1.315 171 I HN -0.035 nan 8.210 nan 0.000 0.448 172 I N 6.770 127.345 120.570 0.008 0.000 2.352 172 I HA 0.301 4.468 4.170 -0.006 0.000 0.290 172 I C 0.230 176.330 176.117 -0.028 0.000 1.036 172 I CA -0.284 60.991 61.300 -0.041 0.000 1.336 172 I CB 0.391 38.289 38.000 -0.171 0.000 1.407 172 I HN 0.442 nan 8.210 nan 0.000 0.497 173 R N 6.514 126.969 120.500 -0.074 0.000 2.460 173 R HA 0.562 4.899 4.340 -0.006 0.000 0.303 173 R C -0.929 175.264 176.300 -0.179 0.000 0.968 173 R CA -0.975 55.038 56.100 -0.145 0.000 0.889 173 R CB 1.994 32.155 30.300 -0.233 0.000 1.123 173 R HN 0.425 nan 8.270 nan 0.000 0.455 174 I N 5.147 125.624 120.570 -0.155 0.000 2.307 174 I HA 0.278 4.445 4.170 -0.006 0.000 0.289 174 I C -0.070 175.940 176.117 -0.179 0.000 1.021 174 I CA -0.689 60.547 61.300 -0.107 0.000 1.224 174 I CB 1.039 39.021 38.000 -0.030 0.000 1.376 174 I HN 0.419 nan 8.210 nan 0.000 0.470 175 I N 5.759 126.199 120.570 -0.217 0.000 2.377 175 I HA 0.233 4.399 4.170 -0.006 0.000 0.293 175 I C 0.530 176.566 176.117 -0.135 0.000 0.987 175 I CA -0.742 60.406 61.300 -0.254 0.000 1.185 175 I CB 1.167 38.951 38.000 -0.359 0.000 1.341 175 I HN 0.441 nan 8.210 nan 0.000 0.455 176 N N 9.472 128.120 118.700 -0.086 0.000 2.399 176 N HA 0.135 4.872 4.740 -0.006 0.000 0.259 176 N C -1.643 173.861 175.510 -0.009 0.000 1.160 176 N CA -1.632 51.406 53.050 -0.021 0.000 0.946 176 N CB 1.203 39.685 38.487 -0.008 0.000 1.156 176 N HN 0.311 nan 8.380 nan 0.000 0.489 177 P HA -0.082 nan 4.420 nan 0.000 0.223 177 P C 1.472 178.811 177.300 0.065 0.000 1.151 177 P CA 0.853 63.994 63.100 0.068 0.000 0.787 177 P CB 0.552 32.399 31.700 0.246 0.000 0.788 178 I N 0.488 121.085 120.570 0.045 0.000 2.193 178 I HA -0.157 4.010 4.170 -0.006 0.000 0.240 178 I C 2.331 178.453 176.117 0.008 0.000 1.084 178 I CA 2.290 63.600 61.300 0.018 0.000 1.365 178 I CB -1.004 36.984 38.000 -0.020 0.000 1.064 178 I HN 0.073 nan 8.210 nan 0.000 0.410 179 T N -3.093 111.464 114.554 0.005 0.000 3.044 179 T HA 0.122 4.468 4.350 -0.006 0.000 0.250 179 T C 1.041 175.754 174.700 0.021 0.000 1.081 179 T CA -0.165 61.940 62.100 0.008 0.000 1.040 179 T CB 0.433 69.305 68.868 0.006 0.000 0.962 179 T HN 0.154 nan 8.240 nan 0.000 0.506 180 M N 0.404 120.016 119.600 0.020 0.000 2.818 180 M HA -0.160 4.316 4.480 -0.006 0.000 0.194 180 M C -0.355 175.986 176.300 0.070 0.000 0.586 180 M CA 0.471 55.795 55.300 0.040 0.000 0.664 180 M CB -2.880 29.769 32.600 0.080 0.000 2.418 180 M HN 0.572 nan 8.290 nan 0.000 0.517 181 Q N -0.569 119.245 119.800 0.024 0.000 2.327 181 Q HA 0.296 4.633 4.340 -0.006 0.000 0.254 181 Q C 0.506 176.463 176.000 -0.072 0.000 0.952 181 Q CA -0.165 55.654 55.803 0.026 0.000 0.884 181 Q CB 1.612 30.358 28.738 0.013 0.000 1.224 181 Q HN 0.485 nan 8.270 nan 0.000 0.422 182 C N 4.774 124.024 119.300 -0.082 0.000 2.520 182 C HA 0.178 4.635 4.460 -0.006 0.000 0.369 182 C C 1.571 176.507 174.990 -0.090 0.000 1.244 182 C CA -0.313 58.583 59.018 -0.203 0.000 1.677 182 C CB -1.581 26.047 27.740 -0.187 0.000 2.324 182 C HN 0.924 nan 8.230 nan 0.000 0.557 183 I N 4.277 124.787 120.570 -0.099 0.000 2.439 183 I HA -0.015 4.152 4.170 -0.006 0.000 0.251 183 I C 1.223 177.298 176.117 -0.070 0.000 1.139 183 I CA 1.205 62.470 61.300 -0.060 0.000 1.438 183 I CB -0.270 37.700 38.000 -0.049 0.000 1.085 183 I HN 0.789 nan 8.210 nan 0.000 0.427 184 K N 0.072 120.408 120.400 -0.107 0.000 2.736 184 K HA 0.286 4.603 4.320 -0.006 0.000 0.290 184 K C -1.336 175.120 176.600 -0.240 0.000 1.033 184 K CA -0.911 55.268 56.287 -0.181 0.000 0.852 184 K CB 1.339 33.656 32.500 -0.304 0.000 1.494 184 K HN 0.032 nan 8.250 nan 0.000 0.378 185 H N -0.868 117.912 119.070 -0.483 0.000 2.977 185 H HA 0.543 5.096 4.556 -0.006 0.000 0.350 185 H C -1.664 173.262 175.328 -0.670 0.000 1.238 185 H CA -0.786 54.982 56.048 -0.466 0.000 1.124 185 H CB 1.238 30.867 29.762 -0.221 0.000 1.866 185 H HN 0.611 nan 8.280 nan 0.000 0.550 186 Y N -0.204 119.933 120.300 -0.271 0.000 2.442 186 Y HA 0.522 5.069 4.550 -0.004 0.000 0.344 186 Y C -0.394 175.346 175.900 -0.267 0.000 0.976 186 Y CA -0.830 57.005 58.100 -0.443 0.000 1.040 186 Y CB 2.519 40.386 38.460 -0.989 0.000 1.228 186 Y HN 0.477 nan 8.280 nan 0.000 0.451 187 V N 0.990 120.935 119.914 0.053 0.000 3.001 187 V HA 0.887 5.003 4.120 -0.006 0.000 0.314 187 V C 0.182 176.435 176.094 0.266 0.000 1.099 187 V CA 0.095 62.478 62.300 0.139 0.000 0.989 187 V CB 1.831 33.736 31.823 0.135 0.000 1.040 187 V HN 1.006 nan 8.190 nan 0.000 0.434 188 G N -0.290 108.660 108.800 0.250 0.000 4.204 188 G HA2 -0.072 3.884 3.960 -0.006 0.000 0.198 188 G HA3 -0.072 3.884 3.960 -0.006 0.000 0.198 188 G C 0.863 175.850 174.900 0.144 0.000 0.964 188 G CA 0.132 45.353 45.100 0.202 0.000 0.914 188 G HN 0.595 nan 8.290 nan 0.000 0.317 189 H N 1.369 120.571 119.070 0.220 0.000 2.400 189 H HA -0.159 4.393 4.556 -0.006 0.000 0.295 189 H C 2.749 178.123 175.328 0.077 0.000 1.118 189 H CA 2.514 58.642 56.048 0.133 0.000 1.256 189 H CB -0.624 29.227 29.762 0.147 0.000 1.365 189 H HN 0.991 nan 8.280 nan 0.000 0.502 190 G N 0.506 109.425 108.800 0.198 0.000 2.391 190 G HA2 -0.356 3.601 3.960 -0.006 0.000 0.261 190 G HA3 -0.356 3.601 3.960 -0.006 0.000 0.261 190 G C 0.502 175.451 174.900 0.081 0.000 0.985 190 G CA 1.072 46.240 45.100 0.113 0.000 0.638 190 G HN 0.432 nan 8.290 nan 0.000 0.562 191 N N 0.462 119.220 118.700 0.098 0.000 2.404 191 N HA 0.627 5.364 4.740 -0.006 0.000 0.297 191 N C 0.332 175.853 175.510 0.018 0.000 1.163 191 N CA 0.128 53.203 53.050 0.042 0.000 0.864 191 N CB 1.505 40.014 38.487 0.036 0.000 1.247 191 N HN 0.568 nan 8.380 nan 0.000 0.510 192 A N 0.982 123.800 122.820 -0.004 0.000 2.561 192 A HA 0.145 4.462 4.320 -0.006 0.000 0.234 192 A C 0.341 177.910 177.584 -0.026 0.000 1.055 192 A CA 0.264 52.291 52.037 -0.017 0.000 0.756 192 A CB -0.462 18.583 19.000 0.075 0.000 0.986 192 A HN 0.612 nan 8.150 nan 0.000 0.505 193 I N 2.577 123.134 120.570 -0.021 0.000 2.315 193 I HA 0.127 4.293 4.170 -0.006 0.000 0.291 193 I C 0.744 176.953 176.117 0.153 0.000 1.006 193 I CA -0.024 61.274 61.300 -0.004 0.000 1.265 193 I CB 1.184 39.201 38.000 0.027 0.000 1.387 193 I HN 0.853 nan 8.210 nan 0.000 0.475 194 N N 3.943 122.729 118.700 0.143 0.000 2.405 194 N HA 0.063 4.800 4.740 -0.006 0.000 0.175 194 N C -0.028 175.633 175.510 0.253 0.000 1.051 194 N CA 0.249 53.457 53.050 0.263 0.000 0.899 194 N CB 0.570 39.176 38.487 0.200 0.000 1.000 194 N HN 0.582 nan 8.380 nan 0.000 0.451 195 E N 0.067 120.343 120.200 0.126 0.000 2.375 195 E HA 0.379 4.726 4.350 -0.006 0.000 0.280 195 E C -1.870 174.754 176.600 0.040 0.000 0.972 195 E CA -0.468 55.979 56.400 0.079 0.000 0.782 195 E CB 1.452 31.165 29.700 0.023 0.000 1.229 195 E HN -0.089 nan 8.360 nan 0.000 0.439 196 L N 2.791 124.027 121.223 0.021 0.000 2.381 196 L HA 0.680 5.017 4.340 -0.006 0.000 0.268 196 L C -0.724 176.131 176.870 -0.024 0.000 0.997 196 L CA -0.988 53.831 54.840 -0.035 0.000 0.818 196 L CB 1.797 43.807 42.059 -0.082 0.000 1.310 196 L HN 0.314 nan 8.230 nan 0.000 0.416 197 K N 2.336 122.710 120.400 -0.044 0.000 2.525 197 K HA 0.504 4.821 4.320 -0.006 0.000 0.254 197 K C -1.438 175.247 176.600 0.142 0.000 0.934 197 K CA -0.521 55.834 56.287 0.112 0.000 0.802 197 K CB 2.591 35.207 32.500 0.193 0.000 1.295 197 K HN 0.197 nan 8.250 nan 0.000 0.433 198 F N 1.280 121.404 119.950 0.290 0.000 2.397 198 F HA 0.236 4.759 4.527 -0.007 0.000 0.331 198 F C 1.402 177.244 175.800 0.071 0.000 1.090 198 F CA -0.439 57.699 58.000 0.231 0.000 1.065 198 F CB 0.750 39.838 39.000 0.147 0.000 1.184 198 F HN 0.399 nan 8.300 nan 0.000 0.499 199 H N 5.206 124.180 119.070 -0.161 0.000 2.972 199 H HA 0.028 4.583 4.556 -0.003 0.000 0.343 199 H C -1.666 173.494 175.328 -0.279 0.000 1.054 199 H CA -0.950 54.588 56.048 -0.849 0.000 1.412 199 H CB 1.469 30.938 29.762 -0.488 0.000 1.385 199 H HN 0.317 nan 8.280 nan 0.000 0.600 200 P HA 0.008 nan 4.420 nan 0.000 0.236 200 P C 0.721 178.106 177.300 0.142 0.000 1.177 200 P CA 0.715 63.814 63.100 -0.003 0.000 0.773 200 P CB 0.617 32.271 31.700 -0.077 0.000 0.878 201 R N -0.822 119.861 120.500 0.305 0.000 2.373 201 R HA 0.184 4.521 4.340 -0.006 0.000 0.221 201 R C 0.047 176.438 176.300 0.151 0.000 0.893 201 R CA 0.157 56.401 56.100 0.240 0.000 1.049 201 R CB 0.345 30.773 30.300 0.213 0.000 1.119 201 R HN 0.123 nan 8.270 nan 0.000 0.535 202 D N 1.646 122.113 120.400 0.111 0.000 2.469 202 D HA 0.177 4.813 4.640 -0.006 0.000 0.251 202 D C -1.829 174.445 176.300 -0.043 0.000 1.173 202 D CA -2.217 51.737 54.000 -0.077 0.000 0.882 202 D CB 2.121 42.753 40.800 -0.280 0.000 1.129 202 D HN -0.158 nan 8.370 nan 0.000 0.549 203 P HA -0.066 nan 4.420 nan 0.000 0.228 203 P C 0.247 177.426 177.300 -0.202 0.000 1.151 203 P CA 0.674 63.532 63.100 -0.405 0.000 0.770 203 P CB 0.386 31.473 31.700 -1.021 0.000 0.786 204 N N -0.600 118.089 118.700 -0.019 0.000 2.422 204 N HA 0.081 4.818 4.740 -0.006 0.000 0.181 204 N C 0.405 176.017 175.510 0.170 0.000 1.080 204 N CA -0.024 53.079 53.050 0.089 0.000 0.893 204 N CB -0.096 38.454 38.487 0.105 0.000 0.973 204 N HN 0.151 nan 8.380 nan 0.000 0.456 205 L N 2.079 123.419 121.223 0.194 0.000 2.268 205 L HA 0.350 4.687 4.340 -0.006 0.000 0.289 205 L C -0.919 176.127 176.870 0.294 0.000 1.064 205 L CA -0.627 54.326 54.840 0.189 0.000 0.824 205 L CB 0.698 42.819 42.059 0.103 0.000 1.202 205 L HN 0.105 nan 8.230 nan 0.000 0.433 206 L N 4.958 126.279 121.223 0.163 0.000 2.322 206 L HA 0.578 4.915 4.340 -0.006 0.000 0.281 206 L C -0.957 175.984 176.870 0.118 0.000 1.014 206 L CA -0.412 54.364 54.840 -0.108 0.000 0.815 206 L CB 1.779 43.604 42.059 -0.390 0.000 1.247 206 L HN 0.418 nan 8.230 nan 0.000 0.421 207 L N 4.741 126.017 121.223 0.088 0.000 2.307 207 L HA 0.770 5.107 4.340 -0.006 0.000 0.284 207 L C -0.394 176.527 176.870 0.085 0.000 1.023 207 L CA 0.241 55.136 54.840 0.093 0.000 0.810 207 L CB 1.649 43.652 42.059 -0.094 0.000 1.231 207 L HN 0.832 nan 8.230 nan 0.000 0.423 208 S N 4.227 120.064 115.700 0.228 0.000 2.536 208 S HA 0.865 5.332 4.470 -0.006 0.000 0.298 208 S C -0.566 174.153 174.600 0.198 0.000 1.083 208 S CA -0.438 57.908 58.200 0.244 0.000 0.995 208 S CB 1.723 65.194 63.200 0.452 0.000 1.058 208 S HN 0.984 nan 8.310 nan 0.000 0.488 209 V N -0.653 119.278 119.914 0.028 0.000 2.735 209 V HA 0.938 5.054 4.120 -0.006 0.000 0.310 209 V C -0.395 175.578 176.094 -0.202 0.000 1.061 209 V CA -0.416 61.845 62.300 -0.065 0.000 0.913 209 V CB 1.354 33.140 31.823 -0.062 0.000 1.005 209 V HN 1.059 nan 8.190 nan 0.000 0.428 210 S N 2.614 118.149 115.700 -0.275 0.000 2.568 210 S HA 0.433 4.899 4.470 -0.006 0.000 0.293 210 S C 0.644 175.178 174.600 -0.111 0.000 1.089 210 S CA -0.311 57.685 58.200 -0.340 0.000 0.945 210 S CB 2.022 64.773 63.200 -0.748 0.000 1.077 210 S HN 1.132 nan 8.310 nan 0.000 0.485 211 K N 1.285 121.651 120.400 -0.057 0.000 2.442 211 K HA -0.145 4.172 4.320 -0.006 0.000 0.200 211 K C 0.632 177.270 176.600 0.064 0.000 1.045 211 K CA 2.129 58.423 56.287 0.011 0.000 0.937 211 K CB -0.238 32.275 32.500 0.023 0.000 0.757 211 K HN 0.704 nan 8.250 nan 0.000 0.474 212 D N -1.268 119.137 120.400 0.008 0.000 2.328 212 D HA -0.095 4.542 4.640 -0.006 0.000 0.226 212 D C -0.281 176.009 176.300 -0.016 0.000 1.066 212 D CA 0.335 54.296 54.000 -0.065 0.000 0.861 212 D CB -0.404 40.380 40.800 -0.027 0.000 0.912 212 D HN 0.571 nan 8.370 nan 0.000 0.521 213 H N -2.760 116.300 119.070 -0.017 0.000 3.628 213 H HA -0.100 4.453 4.556 -0.005 0.000 0.173 213 H C 0.217 175.584 175.328 0.066 0.000 0.941 213 H CA 0.119 56.178 56.048 0.018 0.000 1.224 213 H CB -1.491 28.290 29.762 0.032 0.000 0.992 213 H HN 0.387 nan 8.280 nan 0.000 0.383 214 A N 0.915 123.838 122.820 0.172 0.000 2.330 214 A HA 0.705 5.021 4.320 -0.006 0.000 0.329 214 A C -0.299 177.376 177.584 0.151 0.000 1.135 214 A CA -0.611 51.519 52.037 0.156 0.000 0.817 214 A CB 1.298 20.387 19.000 0.148 0.000 1.269 214 A HN 0.089 nan 8.150 nan 0.000 0.469 215 L N 0.437 121.713 121.223 0.087 0.000 2.344 215 L HA 0.698 5.035 4.340 -0.006 0.000 0.272 215 L C 0.441 177.421 176.870 0.182 0.000 1.035 215 L CA 0.010 54.908 54.840 0.097 0.000 0.807 215 L CB 1.432 43.387 42.059 -0.173 0.000 1.237 215 L HN 0.777 nan 8.230 nan 0.000 0.442 216 R N 1.268 121.867 120.500 0.164 0.000 2.686 216 R HA 0.698 5.034 4.340 -0.006 0.000 0.283 216 R C -1.661 174.562 176.300 -0.128 0.000 0.978 216 R CA -0.869 55.152 56.100 -0.132 0.000 0.897 216 R CB 2.216 32.208 30.300 -0.514 0.000 1.192 216 R HN 0.352 nan 8.270 nan 0.000 0.457 217 L N 2.644 123.741 121.223 -0.210 0.000 2.313 217 L HA 0.574 4.911 4.340 -0.006 0.000 0.283 217 L C -1.721 174.957 176.870 -0.321 0.000 1.013 217 L CA -0.256 54.546 54.840 -0.064 0.000 0.816 217 L CB 0.803 42.966 42.059 0.174 0.000 1.236 217 L HN 0.544 nan 8.230 nan 0.000 0.419 218 W N 3.514 124.743 121.300 -0.119 0.000 2.689 218 W HA 0.490 5.146 4.660 -0.006 0.000 0.340 218 W C -0.059 176.316 176.519 -0.239 0.000 1.060 218 W CA -0.501 56.689 57.345 -0.259 0.000 1.218 218 W CB 1.092 30.287 29.460 -0.442 0.000 1.410 218 W HN 0.466 nan 8.180 nan 0.000 0.528 219 N N 3.705 122.355 118.700 -0.083 0.000 2.501 219 N HA 0.161 4.898 4.740 -0.006 0.000 0.245 219 N C 0.138 175.570 175.510 -0.130 0.000 0.974 219 N CA -0.453 52.489 53.050 -0.179 0.000 0.941 219 N CB 0.706 38.944 38.487 -0.415 0.000 1.122 219 N HN 0.617 nan 8.380 nan 0.000 0.507 220 I N 0.782 121.330 120.570 -0.037 0.000 3.749 220 I HA 0.143 4.309 4.170 -0.006 0.000 0.314 220 I C 1.314 177.491 176.117 0.099 0.000 1.267 220 I CA 0.117 61.460 61.300 0.072 0.000 1.169 220 I CB 0.295 38.393 38.000 0.164 0.000 1.009 220 I HN 0.356 nan 8.210 nan 0.000 0.444 221 Q N 2.281 122.099 119.800 0.030 0.000 2.084 221 Q HA -0.078 4.258 4.340 -0.006 0.000 0.194 221 Q C 2.066 178.087 176.000 0.034 0.000 0.969 221 Q CA 2.616 58.452 55.803 0.054 0.000 0.829 221 Q CB -0.287 28.527 28.738 0.126 0.000 0.904 221 Q HN 0.586 nan 8.270 nan 0.000 0.464 222 T N -2.453 112.076 114.554 -0.042 0.000 3.107 222 T HA 0.148 4.495 4.350 -0.006 0.000 0.249 222 T C -0.399 174.325 174.700 0.039 0.000 1.096 222 T CA 0.345 62.435 62.100 -0.017 0.000 1.012 222 T CB -0.039 68.781 68.868 -0.081 0.000 0.977 222 T HN 0.350 nan 8.240 nan 0.000 0.527 223 D N 1.991 122.442 120.400 0.084 0.000 2.746 223 D HA -0.118 4.519 4.640 -0.006 0.000 0.236 223 D C -0.153 176.243 176.300 0.160 0.000 1.129 223 D CA 1.410 55.569 54.000 0.266 0.000 0.691 223 D CB -1.991 38.977 40.800 0.279 0.000 1.077 223 D HN 0.770 nan 8.370 nan 0.000 0.432 224 T N -2.282 112.242 114.554 -0.050 0.000 2.856 224 T HA 0.560 4.907 4.350 -0.006 0.000 0.283 224 T C 0.101 174.720 174.700 -0.136 0.000 1.008 224 T CA -1.136 60.842 62.100 -0.203 0.000 0.997 224 T CB 2.550 70.957 68.868 -0.768 0.000 0.992 224 T HN 0.073 nan 8.240 nan 0.000 0.454 225 L N 4.405 125.548 121.223 -0.133 0.000 2.342 225 L HA 0.324 4.660 4.340 -0.006 0.000 0.285 225 L C 0.945 177.691 176.870 -0.206 0.000 1.095 225 L CA 0.078 54.658 54.840 -0.434 0.000 0.843 225 L CB -0.067 41.643 42.059 -0.582 0.000 1.201 225 L HN 0.717 nan 8.230 nan 0.000 0.445 226 V N 4.531 124.305 119.914 -0.235 0.000 2.407 226 V HA 0.284 4.401 4.120 -0.006 0.000 0.245 226 V C 0.997 177.011 176.094 -0.133 0.000 1.041 226 V CA 1.123 63.404 62.300 -0.031 0.000 1.040 226 V CB -0.884 30.904 31.823 -0.059 0.000 0.671 226 V HN 0.893 nan 8.190 nan 0.000 0.455 227 A N -0.653 121.987 122.820 -0.300 0.000 2.604 227 A HA 0.743 5.060 4.320 -0.006 0.000 0.295 227 A C -1.303 175.942 177.584 -0.564 0.000 1.067 227 A CA -0.507 51.255 52.037 -0.459 0.000 0.683 227 A CB 1.314 19.961 19.000 -0.589 0.000 1.281 227 A HN 0.138 nan 8.150 nan 0.000 0.407 228 I N 1.177 121.393 120.570 -0.590 0.000 2.362 228 I HA 0.398 4.564 4.170 -0.006 0.000 0.289 228 I C -1.369 174.418 176.117 -0.549 0.000 0.994 228 I CA -0.232 60.807 61.300 -0.435 0.000 1.158 228 I CB 1.346 39.184 38.000 -0.270 0.000 1.315 228 I HN 0.527 nan 8.210 nan 0.000 0.451 229 F N 4.931 124.682 119.950 -0.331 0.000 2.334 229 F HA 0.659 5.184 4.527 -0.004 0.000 0.367 229 F C 0.879 176.443 175.800 -0.393 0.000 1.115 229 F CA -0.198 57.443 58.000 -0.598 0.000 1.116 229 F CB 1.357 39.575 39.000 -1.305 0.000 1.230 229 F HN 0.582 nan 8.300 nan 0.000 0.484 230 G N 0.671 109.490 108.800 0.031 0.000 2.894 230 G HA2 0.625 4.582 3.960 -0.006 0.000 0.164 230 G HA3 0.625 4.582 3.960 -0.006 0.000 0.164 230 G C -0.216 174.651 174.900 -0.055 0.000 1.180 230 G CA -0.131 45.008 45.100 0.065 0.000 0.997 230 G HN 1.040 nan 8.290 nan 0.000 0.572 231 G N -2.132 106.439 108.800 -0.381 0.000 2.795 231 G HA2 0.185 4.142 3.960 -0.006 0.000 0.664 231 G HA3 0.185 4.142 3.960 -0.006 0.000 0.664 231 G C 1.024 175.724 174.900 -0.332 0.000 1.381 231 G CA 0.531 45.175 45.100 -0.760 0.000 0.853 231 G HN 1.944 nan 8.290 nan 0.000 0.545 232 V N -2.821 116.910 119.914 -0.304 0.000 2.515 232 V HA 0.046 4.162 4.120 -0.006 0.000 0.250 232 V C 2.105 178.124 176.094 -0.125 0.000 1.058 232 V CA 2.504 64.716 62.300 -0.146 0.000 1.064 232 V CB -0.400 31.369 31.823 -0.090 0.000 0.675 232 V HN 0.652 nan 8.190 nan 0.000 0.461 233 E N 1.606 121.693 120.200 -0.188 0.000 2.482 233 E HA 0.172 4.519 4.350 -0.006 0.000 0.196 233 E C 1.382 177.905 176.600 -0.128 0.000 1.047 233 E CA 0.753 57.069 56.400 -0.140 0.000 0.869 233 E CB -0.064 29.585 29.700 -0.085 0.000 0.836 233 E HN 0.729 nan 8.360 nan 0.000 0.520 234 G N 0.069 108.847 108.800 -0.037 0.000 2.504 234 G HA2 0.054 4.010 3.960 -0.006 0.000 0.257 234 G HA3 0.054 4.010 3.960 -0.006 0.000 0.257 234 G C -0.006 174.900 174.900 0.011 0.000 1.451 234 G CA -0.541 44.647 45.100 0.147 0.000 1.059 234 G HN 0.122 nan 8.290 nan 0.000 0.550 235 H N -0.344 118.833 119.070 0.178 0.000 2.815 235 H HA 0.164 4.716 4.556 -0.007 0.000 0.350 235 H C 0.683 175.968 175.328 -0.071 0.000 1.080 235 H CA 0.569 56.640 56.048 0.039 0.000 1.433 235 H CB 1.275 31.067 29.762 0.052 0.000 1.432 235 H HN 0.346 nan 8.280 nan 0.000 0.592 236 R N 0.944 121.395 120.500 -0.083 0.000 2.468 236 R HA 0.096 4.432 4.340 -0.006 0.000 0.280 236 R C -0.280 175.639 176.300 -0.634 0.000 0.963 236 R CA 0.015 55.976 56.100 -0.230 0.000 1.083 236 R CB 0.641 30.864 30.300 -0.127 0.000 1.200 236 R HN 0.579 nan 8.270 nan 0.000 0.541 237 D N -0.212 119.687 120.400 -0.835 0.000 2.713 237 D HA 0.046 4.683 4.640 -0.006 0.000 0.306 237 D C -1.161 174.826 176.300 -0.522 0.000 1.299 237 D CA -0.617 52.883 54.000 -0.834 0.000 0.823 237 D CB 1.068 41.629 40.800 -0.398 0.000 1.353 237 D HN -0.108 nan 8.370 nan 0.000 0.447 238 E N 0.365 120.392 120.200 -0.288 0.000 2.502 238 E HA 0.179 4.526 4.350 -0.006 0.000 0.261 238 E C -0.130 176.323 176.600 -0.244 0.000 0.974 238 E CA 0.116 56.422 56.400 -0.157 0.000 0.936 238 E CB 0.803 30.379 29.700 -0.206 0.000 0.926 238 E HN 0.102 nan 8.360 nan 0.000 0.459 239 V N 4.969 124.767 119.914 -0.193 0.000 2.498 239 V HA 0.028 4.145 4.120 -0.006 0.000 0.279 239 V C 1.161 177.152 176.094 -0.172 0.000 1.048 239 V CA 0.002 62.124 62.300 -0.297 0.000 0.967 239 V CB 0.906 32.569 31.823 -0.267 0.000 0.988 239 V HN 0.659 nan 8.190 nan 0.000 0.473 240 L N 2.504 123.631 121.223 -0.159 0.000 2.577 240 L HA 0.320 4.657 4.340 -0.006 0.000 0.225 240 L C 0.957 177.805 176.870 -0.037 0.000 1.053 240 L CA 0.635 55.453 54.840 -0.037 0.000 0.866 240 L CB 0.746 42.788 42.059 -0.028 0.000 1.132 240 L HN 0.720 nan 8.230 nan 0.000 0.486 241 S N -1.011 114.640 115.700 -0.083 0.000 2.607 241 S HA 0.857 5.324 4.470 -0.006 0.000 0.273 241 S C -1.675 172.890 174.600 -0.057 0.000 1.148 241 S CA -0.017 58.136 58.200 -0.080 0.000 0.833 241 S CB 2.172 65.302 63.200 -0.117 0.000 1.130 241 S HN 0.154 nan 8.310 nan 0.000 0.470 242 A N 1.654 124.446 122.820 -0.046 0.000 2.608 242 A HA 0.735 5.051 4.320 -0.006 0.000 0.292 242 A C -2.028 175.552 177.584 -0.006 0.000 1.066 242 A CA -0.504 51.518 52.037 -0.025 0.000 0.676 242 A CB 1.759 20.714 19.000 -0.075 0.000 1.277 242 A HN 0.761 nan 8.150 nan 0.000 0.413 243 D N -0.830 119.602 120.400 0.055 0.000 2.947 243 D HA 0.570 5.207 4.640 -0.006 0.000 0.224 243 D C -1.616 174.867 176.300 0.305 0.000 1.230 243 D CA -0.093 54.018 54.000 0.186 0.000 0.871 243 D CB 0.940 41.894 40.800 0.258 0.000 1.671 243 D HN 0.362 nan 8.370 nan 0.000 0.507 244 Y N 1.571 122.005 120.300 0.222 0.000 2.326 244 Y HA 0.196 4.741 4.550 -0.009 0.000 0.333 244 Y C 1.221 177.088 175.900 -0.055 0.000 1.240 244 Y CA -0.292 57.856 58.100 0.080 0.000 1.365 244 Y CB 0.591 39.004 38.460 -0.078 0.000 1.289 244 Y HN 0.377 nan 8.280 nan 0.000 0.548 245 D N 0.993 121.113 120.400 -0.468 0.000 2.380 245 D HA -0.062 4.575 4.640 -0.006 0.000 0.254 245 D C 1.224 177.326 176.300 -0.329 0.000 1.288 245 D CA -0.409 53.061 54.000 -0.884 0.000 1.008 245 D CB 0.348 40.334 40.800 -1.357 0.000 1.099 245 D HN 0.523 nan 8.370 nan 0.000 0.537 246 L N -0.829 120.230 121.223 -0.275 0.000 1.997 246 L HA -0.162 4.175 4.340 -0.006 0.000 0.216 246 L C 1.857 178.644 176.870 -0.140 0.000 1.074 246 L CA 1.780 56.533 54.840 -0.146 0.000 0.763 246 L CB -0.442 41.550 42.059 -0.112 0.000 0.890 246 L HN 0.491 nan 8.230 nan 0.000 0.434 247 L N -0.676 120.455 121.223 -0.154 0.000 2.628 247 L HA 0.283 4.620 4.340 -0.006 0.000 0.229 247 L C 1.288 178.070 176.870 -0.146 0.000 1.137 247 L CA 0.359 55.139 54.840 -0.100 0.000 0.909 247 L CB -0.802 41.225 42.059 -0.053 0.000 1.137 247 L HN 0.550 nan 8.230 nan 0.000 0.470 248 G N 1.027 109.663 108.800 -0.274 0.000 2.273 248 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.280 248 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.280 248 G C 0.644 175.531 174.900 -0.022 0.000 1.047 248 G CA 0.571 45.437 45.100 -0.390 0.000 0.869 248 G HN 0.540 nan 8.290 nan 0.000 0.502 249 E N -0.468 119.713 120.200 -0.032 0.000 2.299 249 E HA 0.060 4.407 4.350 -0.006 0.000 0.193 249 E C 1.336 177.969 176.600 0.056 0.000 0.998 249 E CA 1.274 57.692 56.400 0.031 0.000 0.851 249 E CB 0.104 29.788 29.700 -0.026 0.000 0.795 249 E HN 0.855 nan 8.360 nan 0.000 0.492 250 K N -0.142 120.259 120.400 0.002 0.000 2.555 250 K HA 0.528 4.845 4.320 -0.006 0.000 0.279 250 K C -1.213 175.469 176.600 0.136 0.000 0.986 250 K CA -0.732 55.603 56.287 0.080 0.000 0.880 250 K CB 1.581 34.108 32.500 0.045 0.000 1.474 250 K HN -0.171 nan 8.250 nan 0.000 0.433 251 I N 1.257 121.978 120.570 0.252 0.000 2.509 251 I HA 0.340 4.507 4.170 -0.006 0.000 0.293 251 I C -1.088 175.320 176.117 0.485 0.000 1.020 251 I CA -1.120 60.335 61.300 0.258 0.000 1.088 251 I CB 2.133 40.083 38.000 -0.083 0.000 1.267 251 I HN 0.617 nan 8.210 nan 0.000 0.430 252 M N 6.240 126.132 119.600 0.486 0.000 2.205 252 M HA 0.429 4.906 4.480 -0.006 0.000 0.344 252 M C -0.299 176.125 176.300 0.205 0.000 1.085 252 M CA -0.096 55.339 55.300 0.225 0.000 1.001 252 M CB 1.208 33.647 32.600 -0.268 0.000 1.626 252 M HN 0.632 nan 8.290 nan 0.000 0.442 253 S N 3.893 119.791 115.700 0.330 0.000 2.689 253 S HA 0.986 5.452 4.470 -0.006 0.000 0.306 253 S C -0.573 174.211 174.600 0.308 0.000 1.104 253 S CA -0.514 57.864 58.200 0.297 0.000 0.973 253 S CB 1.296 64.765 63.200 0.448 0.000 1.121 253 S HN 1.252 nan 8.310 nan 0.000 0.523 254 C N -1.513 117.849 119.300 0.104 0.000 3.307 254 C HA 1.026 5.483 4.460 -0.006 0.000 0.333 254 C C 0.195 175.080 174.990 -0.176 0.000 1.291 254 C CA 0.175 59.244 59.018 0.086 0.000 1.273 254 C CB 0.816 28.619 27.740 0.106 0.000 1.580 254 C HN 1.585 nan 8.230 nan 0.000 0.481 255 G N 0.523 109.248 108.800 -0.124 0.000 2.578 255 G HA2 0.453 4.410 3.960 -0.006 0.000 0.302 255 G HA3 0.453 4.410 3.960 -0.006 0.000 0.302 255 G C -0.140 174.650 174.900 -0.183 0.000 1.243 255 G CA -0.386 44.572 45.100 -0.236 0.000 0.843 255 G HN 0.799 nan 8.290 nan 0.000 0.486 256 M N 1.003 120.378 119.600 -0.376 0.000 2.630 256 M HA 0.056 4.533 4.480 -0.006 0.000 0.254 256 M C 1.473 177.721 176.300 -0.087 0.000 1.092 256 M CA 1.255 56.213 55.300 -0.570 0.000 1.087 256 M CB -0.162 31.823 32.600 -1.025 0.000 1.453 256 M HN 0.585 nan 8.290 nan 0.000 0.509 257 D N -1.643 118.740 120.400 -0.028 0.000 2.328 257 D HA -0.076 4.561 4.640 -0.006 0.000 0.226 257 D C 0.314 176.691 176.300 0.129 0.000 1.066 257 D CA 0.232 54.231 54.000 -0.003 0.000 0.861 257 D CB -0.743 40.029 40.800 -0.046 0.000 0.912 257 D HN 0.545 nan 8.370 nan 0.000 0.521 258 H N -1.745 117.339 119.070 0.022 0.000 3.641 258 H HA -0.179 4.373 4.556 -0.006 0.000 0.193 258 H C -0.064 175.283 175.328 0.031 0.000 1.013 258 H CA 0.603 56.675 56.048 0.040 0.000 1.212 258 H CB -1.802 27.971 29.762 0.018 0.000 1.089 258 H HN 0.418 nan 8.280 nan 0.000 0.339 259 S N 0.714 116.512 115.700 0.164 0.000 2.651 259 S HA 0.707 5.174 4.470 -0.006 0.000 0.291 259 S C -0.173 174.532 174.600 0.175 0.000 1.141 259 S CA -1.001 57.248 58.200 0.082 0.000 1.027 259 S CB 2.739 65.923 63.200 -0.027 0.000 1.043 259 S HN 0.243 nan 8.310 nan 0.000 0.530 260 L N 1.540 122.828 121.223 0.107 0.000 2.349 260 L HA 0.567 4.903 4.340 -0.006 0.000 0.278 260 L C -0.243 176.708 176.870 0.136 0.000 0.996 260 L CA -0.310 54.663 54.840 0.221 0.000 0.825 260 L CB 1.784 44.035 42.059 0.320 0.000 1.243 260 L HN 0.715 nan 8.230 nan 0.000 0.412 261 K N 3.435 123.913 120.400 0.130 0.000 2.316 261 K HA 0.646 4.962 4.320 -0.006 0.000 0.251 261 K C -1.361 175.171 176.600 -0.112 0.000 0.934 261 K CA -0.940 55.264 56.287 -0.138 0.000 0.802 261 K CB 2.844 35.063 32.500 -0.469 0.000 1.171 261 K HN 0.225 nan 8.250 nan 0.000 0.426 262 L N 2.295 123.424 121.223 -0.156 0.000 2.322 262 L HA 0.552 4.889 4.340 -0.006 0.000 0.279 262 L C -1.874 174.879 176.870 -0.196 0.000 1.036 262 L CA -0.070 54.790 54.840 0.033 0.000 0.807 262 L CB 0.620 42.824 42.059 0.240 0.000 1.226 262 L HN 0.577 nan 8.230 nan 0.000 0.433 263 W N 4.859 126.254 121.300 0.157 0.000 2.756 263 W HA 0.576 5.234 4.660 -0.003 0.000 0.333 263 W C -0.436 176.162 176.519 0.132 0.000 1.025 263 W CA -0.619 56.805 57.345 0.131 0.000 1.246 263 W CB 1.164 30.598 29.460 -0.044 0.000 1.358 263 W HN 0.302 nan 8.180 nan 0.000 0.444 264 R N 3.677 124.398 120.500 0.369 0.000 2.340 264 R HA 0.418 4.755 4.340 -0.006 0.000 0.300 264 R C 0.977 177.457 176.300 0.300 0.000 1.069 264 R CA -0.428 55.834 56.100 0.269 0.000 0.984 264 R CB 1.039 31.460 30.300 0.202 0.000 1.003 264 R HN 0.739 nan 8.270 nan 0.000 0.459 265 I N -0.334 120.388 120.570 0.253 0.000 4.009 265 I HA 0.158 4.325 4.170 -0.006 0.000 0.331 265 I C 0.298 176.541 176.117 0.211 0.000 1.462 265 I CA -0.419 61.046 61.300 0.276 0.000 1.117 265 I CB 0.209 38.404 38.000 0.325 0.000 1.091 265 I HN 0.436 nan 8.210 nan 0.000 0.410 266 N N 1.431 120.231 118.700 0.166 0.000 2.235 266 N HA 0.028 4.764 4.740 -0.006 0.000 0.209 266 N C 0.413 175.991 175.510 0.113 0.000 1.122 266 N CA 0.083 53.210 53.050 0.128 0.000 0.845 266 N CB -0.267 38.277 38.487 0.094 0.000 1.004 266 N HN 0.474 nan 8.380 nan 0.000 0.499 267 S N 0.025 115.804 115.700 0.131 0.000 2.589 267 S HA 0.149 4.616 4.470 -0.006 0.000 0.265 267 S C 1.132 175.787 174.600 0.091 0.000 1.342 267 S CA -0.488 57.778 58.200 0.109 0.000 1.005 267 S CB 1.532 64.806 63.200 0.125 0.000 0.909 267 S HN 0.135 nan 8.310 nan 0.000 0.555 268 K N 0.508 120.951 120.400 0.071 0.000 2.057 268 K HA -0.146 4.170 4.320 -0.006 0.000 0.207 268 K C 2.527 179.162 176.600 0.058 0.000 1.049 268 K CA 1.427 57.749 56.287 0.059 0.000 0.931 268 K CB -0.254 32.273 32.500 0.045 0.000 0.714 268 K HN 0.677 nan 8.250 nan 0.000 0.440 269 R N 0.483 121.016 120.500 0.055 0.000 2.083 269 R HA -0.142 4.195 4.340 -0.006 0.000 0.237 269 R C 2.183 178.515 176.300 0.053 0.000 1.137 269 R CA 1.554 57.679 56.100 0.042 0.000 0.951 269 R CB -0.050 30.272 30.300 0.037 0.000 0.851 269 R HN 0.096 nan 8.270 nan 0.000 0.434 270 M N 0.080 119.731 119.600 0.085 0.000 2.175 270 M HA -0.107 4.370 4.480 -0.006 0.000 0.264 270 M C 2.244 178.613 176.300 0.114 0.000 1.063 270 M CA 1.549 56.914 55.300 0.109 0.000 1.119 270 M CB -0.587 32.117 32.600 0.174 0.000 1.377 270 M HN 0.279 nan 8.290 nan 0.000 0.415 271 M N -0.600 119.064 119.600 0.107 0.000 2.175 271 M HA -0.196 4.281 4.480 -0.006 0.000 0.264 271 M C 1.990 178.348 176.300 0.097 0.000 1.063 271 M CA 1.257 56.619 55.300 0.104 0.000 1.119 271 M CB -0.650 32.004 32.600 0.090 0.000 1.377 271 M HN 0.383 nan 8.290 nan 0.000 0.415 272 N N 0.824 119.573 118.700 0.081 0.000 2.084 272 N HA -0.142 4.595 4.740 -0.006 0.000 0.190 272 N C 1.707 177.275 175.510 0.096 0.000 1.030 272 N CA 1.561 54.657 53.050 0.077 0.000 0.849 272 N CB 0.080 38.599 38.487 0.054 0.000 1.012 272 N HN 0.292 nan 8.380 nan 0.000 0.423 273 A N 1.411 124.283 122.820 0.086 0.000 1.908 273 A HA -0.107 4.210 4.320 -0.006 0.000 0.218 273 A C 2.285 179.965 177.584 0.159 0.000 1.181 273 A CA 1.025 53.128 52.037 0.109 0.000 0.627 273 A CB -0.646 18.387 19.000 0.054 0.000 0.818 273 A HN 0.375 nan 8.150 nan 0.000 0.445 274 I N -0.596 120.048 120.570 0.124 0.000 2.179 274 I HA -0.261 3.906 4.170 -0.006 0.000 0.242 274 I C 2.531 178.752 176.117 0.174 0.000 1.088 274 I CA 1.887 63.253 61.300 0.110 0.000 1.357 274 I CB -0.195 37.883 38.000 0.130 0.000 1.051 274 I HN 0.402 nan 8.210 nan 0.000 0.409 275 K N 0.848 121.364 120.400 0.192 0.000 2.032 275 K HA -0.221 4.096 4.320 -0.006 0.000 0.209 275 K C 2.037 178.763 176.600 0.211 0.000 1.048 275 K CA 1.495 57.909 56.287 0.213 0.000 0.927 275 K CB -0.004 32.578 32.500 0.136 0.000 0.712 275 K HN 0.173 nan 8.250 nan 0.000 0.441 276 E N 0.596 120.915 120.200 0.198 0.000 2.153 276 E HA -0.151 4.195 4.350 -0.006 0.000 0.194 276 E C 2.093 178.860 176.600 0.279 0.000 0.988 276 E CA 1.502 58.056 56.400 0.257 0.000 0.811 276 E CB -0.169 29.695 29.700 0.274 0.000 0.746 276 E HN 0.512 nan 8.360 nan 0.000 0.466 277 S N -0.114 115.649 115.700 0.105 0.000 2.399 277 S HA -0.158 4.308 4.470 -0.006 0.000 0.231 277 S C 1.961 176.377 174.600 -0.307 0.000 1.022 277 S CA 0.688 58.632 58.200 -0.427 0.000 0.983 277 S CB -0.489 62.365 63.200 -0.576 0.000 0.803 277 S HN 0.199 nan 8.310 nan 0.000 0.480 278 Y N 2.010 122.289 120.300 -0.035 0.000 2.457 278 Y HA 0.132 4.678 4.550 -0.007 0.000 0.292 278 Y C 1.703 177.616 175.900 0.022 0.000 1.125 278 Y CA 0.729 58.821 58.100 -0.012 0.000 1.254 278 Y CB -0.196 38.261 38.460 -0.005 0.000 1.012 278 Y HN 0.283 nan 8.280 nan 0.000 0.555 279 D N -1.530 118.992 120.400 0.204 0.000 2.349 279 D HA -0.095 4.541 4.640 -0.006 0.000 0.224 279 D C -0.438 175.955 176.300 0.155 0.000 1.029 279 D CA 0.376 54.473 54.000 0.162 0.000 0.879 279 D CB -0.323 40.571 40.800 0.156 0.000 0.906 279 D HN 0.216 nan 8.370 nan 0.000 0.528 280 Y N 1.754 122.061 120.300 0.012 0.000 2.350 280 Y HA 0.320 4.867 4.550 -0.005 0.000 0.340 280 Y C -0.413 175.483 175.900 -0.007 0.000 1.006 280 Y CA -0.757 57.350 58.100 0.012 0.000 1.166 280 Y CB 0.484 38.912 38.460 -0.054 0.000 1.168 280 Y HN -0.293 nan 8.280 nan 0.000 0.502 281 N N 8.636 126.956 118.700 -0.634 0.000 2.549 281 N HA 0.311 5.047 4.740 -0.006 0.000 0.281 281 N C -2.435 172.689 175.510 -0.643 0.000 1.084 281 N CA -2.367 50.396 53.050 -0.478 0.000 0.862 281 N CB 2.057 40.419 38.487 -0.207 0.000 1.333 281 N HN 0.338 nan 8.380 nan 0.000 0.523 282 P HA -0.039 nan 4.420 nan 0.000 0.226 282 P C 0.131 177.332 177.300 -0.165 0.000 1.153 282 P CA 0.976 63.864 63.100 -0.354 0.000 0.777 282 P CB 0.456 32.126 31.700 -0.051 0.000 0.794 283 N N -0.147 118.470 118.700 -0.138 0.000 2.494 283 N HA -0.044 4.693 4.740 -0.006 0.000 0.182 283 N C 1.295 176.760 175.510 -0.076 0.000 1.076 283 N CA 0.512 53.516 53.050 -0.076 0.000 0.908 283 N CB -0.040 38.415 38.487 -0.053 0.000 0.967 283 N HN 0.006 nan 8.380 nan 0.000 0.449 284 K N -0.280 120.052 120.400 -0.113 0.000 2.358 284 K HA 0.233 4.550 4.320 -0.006 0.000 0.200 284 K C 0.173 176.732 176.600 -0.069 0.000 1.030 284 K CA 0.206 56.445 56.287 -0.080 0.000 1.097 284 K CB 0.978 33.429 32.500 -0.080 0.000 0.862 284 K HN 0.002 nan 8.250 nan 0.000 0.534 285 T N -1.019 113.486 114.554 -0.082 0.000 2.787 285 T HA 0.335 4.682 4.350 -0.006 0.000 0.297 285 T C -0.171 174.532 174.700 0.005 0.000 1.221 285 T CA -0.542 61.541 62.100 -0.029 0.000 1.006 285 T CB 1.087 69.946 68.868 -0.015 0.000 1.328 285 T HN 0.031 nan 8.240 nan 0.000 0.509 286 N N -0.387 118.337 118.700 0.040 0.000 2.368 286 N HA 0.160 4.896 4.740 -0.006 0.000 0.178 286 N C 0.543 176.108 175.510 0.092 0.000 1.076 286 N CA -0.304 52.778 53.050 0.053 0.000 0.889 286 N CB 0.281 38.790 38.487 0.037 0.000 1.040 286 N HN 0.468 nan 8.380 nan 0.000 0.463 287 R N 2.372 122.949 120.500 0.129 0.000 2.539 287 R HA 0.294 4.631 4.340 -0.006 0.000 0.275 287 R C -2.572 173.863 176.300 0.224 0.000 1.077 287 R CA -1.396 54.787 56.100 0.138 0.000 1.097 287 R CB -0.300 30.076 30.300 0.127 0.000 1.018 287 R HN -0.095 nan 8.270 nan 0.000 0.483 288 P HA -0.002 nan 4.420 nan 0.000 0.274 288 P C -0.892 176.340 177.300 -0.114 0.000 1.237 288 P CA -0.393 62.750 63.100 0.071 0.000 0.793 288 P CB 0.404 32.105 31.700 0.002 0.000 0.977 289 F N 2.486 122.089 119.950 -0.578 0.000 2.506 289 F HA 0.177 4.700 4.527 -0.007 0.000 0.371 289 F C 0.229 175.808 175.800 -0.368 0.000 1.078 289 F CA -0.541 56.995 58.000 -0.772 0.000 1.195 289 F CB -0.014 38.290 39.000 -1.160 0.000 1.099 289 F HN 0.063 nan 8.300 nan 0.000 0.548 290 I N 5.428 125.307 120.570 -1.152 0.000 2.371 290 I HA 0.124 4.290 4.170 -0.006 0.000 0.290 290 I C 0.430 176.052 176.117 -0.825 0.000 1.028 290 I CA -0.264 60.597 61.300 -0.732 0.000 1.345 290 I CB 0.535 38.231 38.000 -0.508 0.000 1.407 290 I HN 0.478 nan 8.210 nan 0.000 0.501 291 S N 5.949 121.388 115.700 -0.435 0.000 2.562 291 S HA 0.234 4.701 4.470 -0.006 0.000 0.275 291 S C 0.147 174.565 174.600 -0.303 0.000 1.281 291 S CA -0.753 57.262 58.200 -0.308 0.000 1.045 291 S CB 0.852 63.893 63.200 -0.265 0.000 0.962 291 S HN 0.396 nan 8.310 nan 0.000 0.503 292 Q N 2.386 122.019 119.800 -0.278 0.000 2.300 292 Q HA 0.129 4.466 4.340 -0.006 0.000 0.280 292 Q C -0.495 175.296 176.000 -0.349 0.000 1.033 292 Q CA 0.116 55.748 55.803 -0.285 0.000 0.903 292 Q CB 0.190 28.773 28.738 -0.257 0.000 1.195 292 Q HN 0.279 nan 8.270 nan 0.000 0.386 293 K N 3.106 123.305 120.400 -0.335 0.000 2.264 293 K HA 0.401 4.718 4.320 -0.006 0.000 0.277 293 K C -0.158 176.191 176.600 -0.418 0.000 1.067 293 K CA -0.495 55.540 56.287 -0.420 0.000 0.900 293 K CB 0.826 33.003 32.500 -0.539 0.000 1.124 293 K HN 0.427 nan 8.250 nan 0.000 0.469 294 I N 4.441 124.816 120.570 -0.326 0.000 2.306 294 I HA 0.127 4.294 4.170 -0.006 0.000 0.288 294 I C 0.505 176.751 176.117 0.214 0.000 1.036 294 I CA -0.444 60.807 61.300 -0.081 0.000 1.221 294 I CB 0.784 38.686 38.000 -0.163 0.000 1.385 294 I HN 0.484 nan 8.210 nan 0.000 0.472 295 H N 5.363 124.433 119.070 -0.000 0.000 2.652 295 H HA 0.336 4.888 4.556 -0.006 0.000 0.274 295 H C -0.906 173.943 175.328 -0.799 0.000 1.021 295 H CA -0.044 55.787 56.048 -0.362 0.000 1.187 295 H CB 0.226 29.668 29.762 -0.533 0.000 1.505 295 H HN 0.291 nan 8.280 nan 0.000 0.530 296 F N 1.196 121.371 119.950 0.374 0.000 2.659 296 F HA 0.368 4.891 4.527 -0.008 0.000 0.342 296 F C -2.334 173.481 175.800 0.024 0.000 1.168 296 F CA -2.741 55.348 58.000 0.147 0.000 1.003 296 F CB 1.578 40.636 39.000 0.097 0.000 1.267 296 F HN -0.161 nan 8.300 nan 0.000 0.463 297 P HA 0.082 nan 4.420 nan 0.000 0.270 297 P C 0.292 177.487 177.300 -0.174 0.000 1.223 297 P CA -0.040 62.643 63.100 -0.695 0.000 0.785 297 P CB 1.085 32.218 31.700 -0.946 0.000 0.923 298 D N -0.152 120.194 120.400 -0.089 0.000 2.355 298 D HA 0.088 4.725 4.640 -0.006 0.000 0.218 298 D C 0.030 176.424 176.300 0.157 0.000 1.004 298 D CA 1.038 55.082 54.000 0.073 0.000 0.880 298 D CB 0.086 40.966 40.800 0.134 0.000 0.911 298 D HN 0.272 nan 8.370 nan 0.000 0.528 299 F N 0.035 119.920 119.950 -0.109 0.000 2.725 299 F HA 0.281 4.828 4.527 0.032 0.000 0.311 299 F C -1.825 173.896 175.800 -0.132 0.000 1.121 299 F CA -0.789 57.173 58.000 -0.064 0.000 0.978 299 F CB 1.515 40.526 39.000 0.018 0.000 1.274 299 F HN -0.375 nan 8.300 nan 0.000 0.440 300 S N 3.068 118.111 115.700 -1.095 0.000 2.540 300 S HA 0.790 5.257 4.470 -0.006 0.000 0.275 300 S C -1.458 172.529 174.600 -1.021 0.000 1.123 300 S CA -0.221 57.481 58.200 -0.830 0.000 0.907 300 S CB 1.904 64.806 63.200 -0.497 0.000 1.081 300 S HN 1.000 nan 8.310 nan 0.000 0.476 301 T N 2.342 116.564 114.554 -0.555 0.000 2.916 301 T HA 0.555 4.901 4.350 -0.006 0.000 0.305 301 T C -0.444 174.111 174.700 -0.241 0.000 1.119 301 T CA -0.520 61.347 62.100 -0.388 0.000 1.008 301 T CB 1.305 70.006 68.868 -0.278 0.000 1.129 301 T HN 0.644 nan 8.240 nan 0.000 0.480 302 R N 1.708 122.087 120.500 -0.201 0.000 2.600 302 R HA 0.224 4.561 4.340 -0.006 0.000 0.392 302 R C -0.209 176.009 176.300 -0.138 0.000 1.032 302 R CA -0.155 55.873 56.100 -0.120 0.000 1.139 302 R CB 0.480 30.727 30.300 -0.088 0.000 1.400 302 R HN 0.451 nan 8.270 nan 0.000 0.566 303 D N 0.213 120.481 120.400 -0.220 0.000 2.349 303 D HA 0.077 4.714 4.640 -0.006 0.000 0.214 303 D C 1.475 177.579 176.300 -0.326 0.000 1.063 303 D CA 0.312 54.180 54.000 -0.221 0.000 0.847 303 D CB 0.582 41.264 40.800 -0.197 0.000 0.933 303 D HN 0.095 nan 8.370 nan 0.000 0.513 304 I N 0.182 120.463 120.570 -0.481 0.000 2.429 304 I HA -0.022 4.145 4.170 -0.006 0.000 0.247 304 I C 0.889 176.574 176.117 -0.721 0.000 1.099 304 I CA 1.109 61.956 61.300 -0.755 0.000 1.422 304 I CB -0.459 36.814 38.000 -1.213 0.000 1.112 304 I HN 0.043 nan 8.210 nan 0.000 0.430 305 H N 0.375 119.324 119.070 -0.203 0.000 2.855 305 H HA 0.505 5.058 4.556 -0.005 0.000 0.363 305 H C 0.027 175.273 175.328 -0.138 0.000 1.185 305 H CA -0.606 55.349 56.048 -0.156 0.000 1.174 305 H CB 1.829 31.508 29.762 -0.139 0.000 1.857 305 H HN -0.057 nan 8.280 nan 0.000 0.565 306 R N 0.411 120.887 120.500 -0.040 0.000 2.629 306 R HA 0.223 4.559 4.340 -0.006 0.000 0.386 306 R C -0.007 176.070 176.300 -0.371 0.000 1.071 306 R CA -0.171 55.879 56.100 -0.083 0.000 1.104 306 R CB 0.495 30.774 30.300 -0.035 0.000 1.370 306 R HN 0.396 nan 8.270 nan 0.000 0.574 307 N N -0.739 117.577 118.700 -0.638 0.000 3.277 307 N HA 0.111 4.847 4.740 -0.006 0.000 0.278 307 N C -1.382 173.773 175.510 -0.591 0.000 1.544 307 N CA -0.745 51.796 53.050 -0.849 0.000 0.869 307 N CB 0.771 39.011 38.487 -0.411 0.000 1.584 307 N HN -0.195 nan 8.380 nan 0.000 0.564 308 Y N 0.566 120.609 120.300 -0.428 0.000 2.805 308 Y HA 0.033 4.579 4.550 -0.007 0.000 0.331 308 Y C 0.495 176.259 175.900 -0.226 0.000 1.241 308 Y CA -0.244 57.690 58.100 -0.277 0.000 1.546 308 Y CB -0.356 37.902 38.460 -0.337 0.000 1.248 308 Y HN 0.017 nan 8.280 nan 0.000 0.559 309 V N 5.378 125.277 119.914 -0.025 0.000 2.385 309 V HA 0.108 4.225 4.120 -0.006 0.000 0.269 309 V C 0.533 176.590 176.094 -0.061 0.000 1.043 309 V CA -0.540 61.694 62.300 -0.111 0.000 0.906 309 V CB 1.172 32.974 31.823 -0.036 0.000 0.995 309 V HN 0.784 nan 8.190 nan 0.000 0.467 310 D N 1.730 122.100 120.400 -0.049 0.000 2.433 310 D HA 0.138 4.774 4.640 -0.006 0.000 0.211 310 D C 0.112 176.342 176.300 -0.118 0.000 1.114 310 D CA -0.045 53.943 54.000 -0.019 0.000 0.837 310 D CB 0.587 41.455 40.800 0.113 0.000 0.984 310 D HN 0.425 nan 8.370 nan 0.000 0.505 311 C N 0.430 119.652 119.300 -0.130 0.000 2.931 311 C HA 0.711 5.168 4.460 -0.006 0.000 0.370 311 C C -1.570 173.335 174.990 -0.142 0.000 1.071 311 C CA -0.602 58.258 59.018 -0.264 0.000 1.266 311 C CB 0.866 28.299 27.740 -0.512 0.000 1.691 311 C HN 0.108 nan 8.230 nan 0.000 0.511 312 V N 5.618 125.451 119.914 -0.135 0.000 2.888 312 V HA 0.942 5.058 4.120 -0.006 0.000 0.309 312 V C -1.108 175.005 176.094 0.032 0.000 1.114 312 V CA -0.310 62.012 62.300 0.038 0.000 0.940 312 V CB 2.107 33.951 31.823 0.034 0.000 1.021 312 V HN 1.037 nan 8.190 nan 0.000 0.426 313 R N 4.193 124.785 120.500 0.153 0.000 2.584 313 R HA 0.510 4.846 4.340 -0.006 0.000 0.276 313 R C -1.977 174.368 176.300 0.075 0.000 1.046 313 R CA -0.432 55.783 56.100 0.193 0.000 0.906 313 R CB 1.319 31.877 30.300 0.431 0.000 1.215 313 R HN 0.737 nan 8.270 nan 0.000 0.449 314 W N 4.543 125.888 121.300 0.074 0.000 2.181 314 W HA 0.259 4.894 4.660 -0.042 0.000 0.335 314 W C -0.087 176.443 176.519 0.019 0.000 1.310 314 W CA -0.130 57.218 57.345 0.007 0.000 1.226 314 W CB 0.515 29.976 29.460 0.001 0.000 1.155 314 W HN 0.329 nan 8.180 nan 0.000 0.565 315 L N 4.885 126.238 121.223 0.216 0.000 2.408 315 L HA 0.581 4.918 4.340 -0.006 0.000 0.257 315 L C 0.609 177.562 176.870 0.137 0.000 1.053 315 L CA 0.643 55.571 54.840 0.145 0.000 0.922 315 L CB 0.120 42.226 42.059 0.077 0.000 1.261 315 L HN 0.766 nan 8.230 nan 0.000 0.458 316 G N 3.108 111.992 108.800 0.140 0.000 2.543 316 G HA2 -0.346 3.610 3.960 -0.006 0.000 0.286 316 G HA3 -0.346 3.610 3.960 -0.006 0.000 0.286 316 G C 0.501 175.480 174.900 0.132 0.000 1.153 316 G CA 0.427 45.577 45.100 0.084 0.000 0.968 316 G HN 0.462 nan 8.290 nan 0.000 0.544 317 D N 1.159 121.621 120.400 0.103 0.000 2.339 317 D HA 0.278 4.915 4.640 -0.006 0.000 0.217 317 D C 1.432 177.834 176.300 0.169 0.000 1.050 317 D CA 0.350 54.441 54.000 0.151 0.000 0.856 317 D CB 0.098 40.929 40.800 0.052 0.000 0.922 317 D HN 0.404 nan 8.370 nan 0.000 0.518 318 L N 0.262 121.524 121.223 0.064 0.000 2.416 318 L HA 0.390 4.727 4.340 -0.006 0.000 0.263 318 L C 0.166 176.859 176.870 -0.296 0.000 1.065 318 L CA -0.876 53.875 54.840 -0.148 0.000 0.798 318 L CB 1.301 43.290 42.059 -0.116 0.000 1.267 318 L HN -0.246 nan 8.230 nan 0.000 0.467 319 I N 1.717 121.881 120.570 -0.677 0.000 2.530 319 I HA 0.409 4.575 4.170 -0.006 0.000 0.297 319 I C -0.410 175.426 176.117 -0.468 0.000 1.011 319 I CA -0.427 60.382 61.300 -0.818 0.000 1.107 319 I CB 1.914 38.976 38.000 -1.562 0.000 1.285 319 I HN 0.380 nan 8.210 nan 0.000 0.436 320 L N 5.352 126.479 121.223 -0.161 0.000 2.287 320 L HA 0.509 4.846 4.340 -0.006 0.000 0.287 320 L C 0.071 177.109 176.870 0.280 0.000 1.022 320 L CA -0.177 54.676 54.840 0.021 0.000 0.814 320 L CB 1.531 43.566 42.059 -0.041 0.000 1.217 320 L HN 0.733 nan 8.230 nan 0.000 0.420 321 S N 2.335 118.275 115.700 0.401 0.000 2.595 321 S HA 0.835 5.302 4.470 -0.006 0.000 0.281 321 S C -1.019 173.849 174.600 0.447 0.000 1.117 321 S CA -1.001 57.503 58.200 0.507 0.000 0.873 321 S CB 2.645 66.206 63.200 0.601 0.000 1.108 321 S HN 0.629 nan 8.310 nan 0.000 0.477 322 K N -0.588 119.940 120.400 0.214 0.000 2.480 322 K HA 0.823 5.140 4.320 -0.006 0.000 0.258 322 K C -0.481 175.869 176.600 -0.416 0.000 0.990 322 K CA -0.710 55.570 56.287 -0.012 0.000 0.857 322 K CB 1.887 34.547 32.500 0.266 0.000 1.384 322 K HN 0.584 nan 8.250 nan 0.000 0.446 323 S N -0.592 114.876 115.700 -0.388 0.000 2.921 323 S HA 0.351 4.817 4.470 -0.006 0.000 0.315 323 S C 0.045 174.636 174.600 -0.015 0.000 1.087 323 S CA -0.490 57.562 58.200 -0.246 0.000 0.877 323 S CB 0.605 63.614 63.200 -0.319 0.000 1.340 323 S HN 0.888 nan 8.310 nan 0.000 0.622 324 C N 0.790 120.092 119.300 0.004 0.000 2.353 324 C HA 0.598 5.055 4.460 -0.006 0.000 0.338 324 C C 0.532 175.526 174.990 0.007 0.000 1.343 324 C CA -0.569 58.485 59.018 0.060 0.000 1.760 324 C CB -2.353 25.448 27.740 0.103 0.000 2.111 324 C HN 0.740 nan 8.230 nan 0.000 0.576 325 E N 0.856 121.041 120.200 -0.025 0.000 2.585 325 E HA 0.136 4.482 4.350 -0.006 0.000 0.206 325 E C -0.188 176.327 176.600 -0.143 0.000 1.007 325 E CA -0.399 55.963 56.400 -0.064 0.000 1.028 325 E CB -0.074 29.595 29.700 -0.052 0.000 1.087 325 E HN 0.492 nan 8.360 nan 0.000 0.455 326 N N 0.651 119.230 118.700 -0.201 0.000 2.754 326 N HA -0.190 4.547 4.740 -0.006 0.000 0.248 326 N C -1.031 173.848 175.510 -1.053 0.000 1.093 326 N CA 1.206 53.870 53.050 -0.645 0.000 0.699 326 N CB -1.128 37.125 38.487 -0.389 0.000 1.016 326 N HN 0.353 nan 8.380 nan 0.000 0.552 327 A N -0.093 122.374 122.820 -0.590 0.000 2.517 327 A HA 0.743 5.059 4.320 -0.006 0.000 0.297 327 A C -0.441 177.222 177.584 0.131 0.000 1.050 327 A CA -0.606 51.280 52.037 -0.252 0.000 0.694 327 A CB 1.405 20.321 19.000 -0.141 0.000 1.277 327 A HN 0.136 nan 8.150 nan 0.000 0.400 328 I N 2.170 122.839 120.570 0.164 0.000 2.336 328 I HA 0.434 4.601 4.170 -0.006 0.000 0.292 328 I C -0.490 175.530 176.117 -0.161 0.000 0.991 328 I CA -0.778 60.547 61.300 0.042 0.000 1.227 328 I CB 1.790 39.696 38.000 -0.156 0.000 1.366 328 I HN 0.358 nan 8.210 nan 0.000 0.466 329 V N 5.700 125.608 119.914 -0.011 0.000 2.483 329 V HA 0.252 4.368 4.120 -0.006 0.000 0.295 329 V C -0.285 175.790 176.094 -0.032 0.000 1.035 329 V CA -0.640 61.601 62.300 -0.099 0.000 0.896 329 V CB 1.788 33.562 31.823 -0.082 0.000 0.986 329 V HN 0.836 nan 8.190 nan 0.000 0.447 330 C N 8.136 127.326 119.300 -0.184 0.000 2.255 330 C HA 0.815 5.272 4.460 -0.006 0.000 0.326 330 C C -0.494 174.515 174.990 0.033 0.000 1.258 330 C CA -0.591 58.352 59.018 -0.125 0.000 1.676 330 C CB -0.817 26.790 27.740 -0.221 0.000 2.314 330 C HN 0.974 nan 8.230 nan 0.000 0.509 331 W N 5.131 126.349 121.300 -0.137 0.000 3.018 331 W HA 0.690 5.356 4.660 0.011 0.000 0.352 331 W C -1.858 174.597 176.519 -0.107 0.000 1.230 331 W CA -0.984 56.289 57.345 -0.121 0.000 1.162 331 W CB 0.885 30.266 29.460 -0.132 0.000 1.483 331 W HN 0.707 nan 8.180 nan 0.000 0.584 332 K N 0.196 120.642 120.400 0.077 0.000 2.508 332 K HA 0.604 4.921 4.320 -0.006 0.000 0.260 332 K C -3.127 173.535 176.600 0.104 0.000 0.949 332 K CA -1.911 54.271 56.287 -0.175 0.000 0.834 332 K CB 2.508 34.933 32.500 -0.125 0.000 1.365 332 K HN -0.110 nan 8.250 nan 0.000 0.437 333 P HA 0.105 nan 4.420 nan 0.000 0.269 333 P C 0.264 177.460 177.300 -0.174 0.000 1.209 333 P CA 1.209 64.070 63.100 -0.400 0.000 0.776 333 P CB 0.657 31.706 31.700 -1.086 0.000 0.876 334 G N 0.896 109.665 108.800 -0.051 0.000 2.693 334 G HA2 -0.193 3.764 3.960 -0.006 0.000 0.226 334 G HA3 -0.193 3.764 3.960 -0.006 0.000 0.226 334 G C -0.542 174.374 174.900 0.027 0.000 1.354 334 G CA -0.375 44.731 45.100 0.011 0.000 0.873 334 G HN 0.634 nan 8.290 nan 0.000 0.562 335 K N -1.228 119.183 120.400 0.019 0.000 2.209 335 K HA 0.687 5.003 4.320 -0.006 0.000 0.238 335 K C 1.731 178.336 176.600 0.009 0.000 1.028 335 K CA 0.104 56.401 56.287 0.018 0.000 0.935 335 K CB 0.748 33.258 32.500 0.016 0.000 1.162 335 K HN 0.595 nan 8.250 nan 0.000 0.485 336 M N 1.400 121.005 119.600 0.008 0.000 2.108 336 M HA -0.149 4.327 4.480 -0.006 0.000 0.261 336 M C 1.120 177.422 176.300 0.003 0.000 1.066 336 M CA 1.836 57.139 55.300 0.005 0.000 1.107 336 M CB -0.126 32.476 32.600 0.004 0.000 1.356 336 M HN 0.612 nan 8.290 nan 0.000 0.406 337 E N -0.936 119.266 120.200 0.003 0.000 2.463 337 E HA 0.084 4.431 4.350 -0.006 0.000 0.193 337 E C -0.748 175.852 176.600 0.001 0.000 1.041 337 E CA 0.021 56.422 56.400 0.003 0.000 0.879 337 E CB -0.784 28.918 29.700 0.004 0.000 0.997 337 E HN 0.373 nan 8.360 nan 0.000 0.478 338 D N 2.564 122.962 120.400 -0.002 0.000 2.348 338 D HA 0.066 4.703 4.640 -0.006 0.000 0.253 338 D C -0.261 176.031 176.300 -0.012 0.000 1.161 338 D CA -0.070 53.927 54.000 -0.005 0.000 0.876 338 D CB 0.795 41.590 40.800 -0.007 0.000 1.160 338 D HN 0.015 nan 8.370 nan 0.000 0.459 339 D N 2.045 122.441 120.400 -0.007 0.000 2.450 339 D HA -0.085 4.552 4.640 -0.006 0.000 0.247 339 D C 1.287 177.579 176.300 -0.013 0.000 1.162 339 D CA -0.314 53.682 54.000 -0.007 0.000 0.879 339 D CB 0.802 41.601 40.800 -0.002 0.000 1.163 339 D HN 0.267 nan 8.370 nan 0.000 0.472 340 I N 3.567 124.129 120.570 -0.013 0.000 2.248 340 I HA -0.279 3.888 4.170 -0.006 0.000 0.248 340 I C 1.294 177.411 176.117 0.000 0.000 1.107 340 I CA 1.565 62.859 61.300 -0.009 0.000 1.373 340 I CB 0.092 38.106 38.000 0.024 0.000 1.055 340 I HN 0.360 nan 8.210 nan 0.000 0.418 341 D N 0.286 120.685 120.400 -0.001 0.000 2.363 341 D HA -0.058 4.579 4.640 -0.006 0.000 0.226 341 D C 1.663 177.973 176.300 0.018 0.000 1.020 341 D CA 0.663 54.669 54.000 0.009 0.000 0.892 341 D CB -0.005 40.795 40.800 0.001 0.000 0.900 341 D HN 0.472 nan 8.370 nan 0.000 0.531 342 K N 0.011 120.419 120.400 0.013 0.000 2.358 342 K HA 0.124 4.441 4.320 -0.006 0.000 0.200 342 K C 0.401 177.016 176.600 0.025 0.000 1.030 342 K CA -0.352 55.946 56.287 0.019 0.000 1.097 342 K CB 1.299 33.807 32.500 0.013 0.000 0.862 342 K HN -0.021 nan 8.250 nan 0.000 0.534 343 I N 2.819 123.402 120.570 0.022 0.000 2.618 343 I HA -0.018 4.149 4.170 -0.006 0.000 0.284 343 I C 0.486 176.650 176.117 0.078 0.000 1.146 343 I CA 0.517 61.837 61.300 0.034 0.000 1.425 343 I CB 0.195 38.180 38.000 -0.025 0.000 1.383 343 I HN -0.006 nan 8.210 nan 0.000 0.562 344 K N 7.581 128.038 120.400 0.096 0.000 2.095 344 K HA 0.321 4.638 4.320 -0.006 0.000 0.252 344 K C -1.605 175.072 176.600 0.127 0.000 0.977 344 K CA -1.398 54.943 56.287 0.091 0.000 0.900 344 K CB 0.804 33.341 32.500 0.063 0.000 1.060 344 K HN 0.192 nan 8.250 nan 0.000 0.449 345 P HA -0.173 nan 4.420 nan 0.000 0.219 345 P C 0.667 177.996 177.300 0.048 0.000 1.146 345 P CA 1.247 64.393 63.100 0.077 0.000 0.808 345 P CB 0.229 31.955 31.700 0.044 0.000 0.779 346 S N -1.820 113.906 115.700 0.043 0.000 2.631 346 S HA 0.054 4.521 4.470 -0.006 0.000 0.217 346 S C 0.701 175.328 174.600 0.046 0.000 0.958 346 S CA -0.288 57.922 58.200 0.017 0.000 0.920 346 S CB -0.851 62.352 63.200 0.006 0.000 0.776 346 S HN -0.017 nan 8.310 nan 0.000 0.517 347 E N 2.951 123.231 120.200 0.132 0.000 2.606 347 E HA 0.043 4.390 4.350 -0.006 0.000 0.248 347 E C 0.877 177.579 176.600 0.170 0.000 1.005 347 E CA 0.434 56.957 56.400 0.205 0.000 0.946 347 E CB 0.406 30.332 29.700 0.377 0.000 0.928 347 E HN 0.413 nan 8.360 nan 0.000 0.494 348 S N 2.470 118.232 115.700 0.104 0.000 2.540 348 S HA 0.156 4.623 4.470 -0.006 0.000 0.218 348 S C 0.105 174.756 174.600 0.086 0.000 0.977 348 S CA -0.353 57.877 58.200 0.051 0.000 0.918 348 S CB -0.121 63.081 63.200 0.004 0.000 0.806 348 S HN 0.463 nan 8.310 nan 0.000 0.496 349 N N 0.829 119.615 118.700 0.143 0.000 2.443 349 N HA 0.645 5.382 4.740 -0.006 0.000 0.293 349 N C -0.866 174.757 175.510 0.188 0.000 1.159 349 N CA -0.814 52.306 53.050 0.116 0.000 0.904 349 N CB 2.133 40.664 38.487 0.073 0.000 1.214 349 N HN 0.215 nan 8.380 nan 0.000 0.513 350 V N -2.321 117.669 119.914 0.127 0.000 3.074 350 V HA 0.719 4.836 4.120 -0.006 0.000 0.314 350 V C -0.475 175.677 176.094 0.096 0.000 1.117 350 V CA -0.664 61.730 62.300 0.156 0.000 1.014 350 V CB 1.867 33.763 31.823 0.122 0.000 1.057 350 V HN 0.552 nan 8.190 nan 0.000 0.438 351 T N 3.820 118.451 114.554 0.128 0.000 2.812 351 T HA 0.627 4.974 4.350 -0.006 0.000 0.282 351 T C -0.577 174.180 174.700 0.095 0.000 0.990 351 T CA -0.205 61.940 62.100 0.073 0.000 0.960 351 T CB 1.075 69.970 68.868 0.045 0.000 0.948 351 T HN 0.566 nan 8.240 nan 0.000 0.438 352 I N 4.496 125.086 120.570 0.034 0.000 2.312 352 I HA 0.234 4.401 4.170 -0.006 0.000 0.291 352 I C 0.811 176.921 176.117 -0.011 0.000 1.031 352 I CA -0.598 60.713 61.300 0.018 0.000 1.293 352 I CB 0.770 38.741 38.000 -0.048 0.000 1.403 352 I HN 0.663 nan 8.210 nan 0.000 0.484 353 L N 5.522 126.741 121.223 -0.006 0.000 2.585 353 L HA 0.445 4.781 4.340 -0.006 0.000 0.226 353 L C 0.921 177.772 176.870 -0.033 0.000 1.113 353 L CA 0.188 55.017 54.840 -0.017 0.000 0.876 353 L CB 0.136 42.199 42.059 0.006 0.000 1.072 353 L HN 0.866 nan 8.230 nan 0.000 0.468 354 G N -0.272 108.469 108.800 -0.098 0.000 2.328 354 G HA2 0.342 4.299 3.960 -0.006 0.000 0.299 354 G HA3 0.342 4.299 3.960 -0.006 0.000 0.299 354 G C -1.840 172.862 174.900 -0.330 0.000 1.435 354 G CA -0.864 44.152 45.100 -0.140 0.000 0.865 354 G HN -0.095 nan 8.290 nan 0.000 0.601 355 R N -0.360 119.925 120.500 -0.358 0.000 2.515 355 R HA 0.575 4.911 4.340 -0.006 0.000 0.278 355 R C -1.626 174.487 176.300 -0.311 0.000 1.107 355 R CA -0.787 55.055 56.100 -0.430 0.000 0.945 355 R CB 1.023 31.200 30.300 -0.206 0.000 1.219 355 R HN 0.324 nan 8.270 nan 0.000 0.434 356 F N 2.995 122.871 119.950 -0.123 0.000 2.334 356 F HA 0.342 4.864 4.527 -0.007 0.000 0.367 356 F C 0.294 176.123 175.800 0.049 0.000 1.115 356 F CA -0.977 56.958 58.000 -0.108 0.000 1.116 356 F CB 0.801 39.361 39.000 -0.733 0.000 1.230 356 F HN 0.265 nan 8.300 nan 0.000 0.484 357 D N 2.443 122.998 120.400 0.258 0.000 2.348 357 D HA 0.453 5.090 4.640 -0.006 0.000 0.249 357 D C -0.252 176.168 176.300 0.199 0.000 1.110 357 D CA 0.277 54.301 54.000 0.041 0.000 0.967 357 D CB 1.407 42.203 40.800 -0.005 0.000 1.139 357 D HN 0.513 nan 8.370 nan 0.000 0.466 358 Y N -2.886 117.417 120.300 0.005 0.000 2.914 358 Y HA 0.616 5.161 4.550 -0.008 0.000 0.327 358 Y C -1.058 174.785 175.900 -0.095 0.000 1.440 358 Y CA -1.129 56.825 58.100 -0.244 0.000 1.086 358 Y CB 0.677 38.605 38.460 -0.887 0.000 1.544 358 Y HN 0.136 nan 8.280 nan 0.000 0.442 359 S N -0.329 115.462 115.700 0.152 0.000 2.599 359 S HA 0.422 4.888 4.470 -0.006 0.000 0.294 359 S C -1.328 173.410 174.600 0.231 0.000 1.094 359 S CA -0.944 57.353 58.200 0.161 0.000 0.931 359 S CB 1.585 64.903 63.200 0.197 0.000 1.093 359 S HN 0.701 nan 8.310 nan 0.000 0.488 360 Q N -0.433 119.454 119.800 0.146 0.000 2.459 360 Q HA -0.197 4.140 4.340 -0.006 0.000 0.322 360 Q C -0.688 175.416 176.000 0.174 0.000 1.427 360 Q CA 0.352 56.238 55.803 0.138 0.000 0.861 360 Q CB -1.503 27.313 28.738 0.130 0.000 1.137 360 Q HN 0.633 nan 8.270 nan 0.000 0.394 361 C N 0.951 120.361 119.300 0.184 0.000 3.370 361 C HA 0.182 4.639 4.460 -0.006 0.000 0.190 361 C C 0.679 175.765 174.990 0.160 0.000 1.647 361 C CA -0.335 58.815 59.018 0.219 0.000 1.277 361 C CB -0.109 27.875 27.740 0.407 0.000 2.037 361 C HN 0.574 nan 8.230 nan 0.000 0.537 362 D N 1.304 121.767 120.400 0.105 0.000 2.339 362 D HA 0.099 4.736 4.640 -0.006 0.000 0.217 362 D C 0.818 177.176 176.300 0.096 0.000 1.050 362 D CA 0.175 54.222 54.000 0.077 0.000 0.856 362 D CB 0.338 41.166 40.800 0.047 0.000 0.922 362 D HN 0.749 nan 8.370 nan 0.000 0.518 363 I N -1.752 118.881 120.570 0.106 0.000 2.577 363 I HA 0.358 4.524 4.170 -0.006 0.000 0.300 363 I C 0.468 176.691 176.117 0.176 0.000 0.990 363 I CA -1.171 60.188 61.300 0.098 0.000 1.283 363 I CB 0.972 38.989 38.000 0.027 0.000 1.411 363 I HN -0.135 nan 8.210 nan 0.000 0.515 364 W N 3.784 125.149 121.300 0.108 0.000 2.415 364 W HA 0.410 5.067 4.660 -0.006 0.000 0.355 364 W C -0.833 175.812 176.519 0.210 0.000 1.161 364 W CA -1.367 56.069 57.345 0.151 0.000 1.315 364 W CB -0.002 29.603 29.460 0.242 0.000 1.261 364 W HN 0.827 nan 8.180 nan 0.000 0.636 365 Y N 1.574 122.047 120.300 0.288 0.000 3.101 365 Y HA -0.174 4.373 4.550 -0.004 0.000 0.165 365 Y C -1.047 174.872 175.900 0.032 0.000 1.901 365 Y CA 0.143 58.283 58.100 0.067 0.000 1.173 365 Y CB -1.229 37.079 38.460 -0.252 0.000 1.568 365 Y HN 0.393 nan 8.280 nan 0.000 0.405 366 M N 2.734 122.327 119.600 -0.011 0.000 2.090 366 M HA 0.455 4.931 4.480 -0.006 0.000 0.277 366 M C -0.437 175.825 176.300 -0.064 0.000 0.935 366 M CA -0.527 54.776 55.300 0.004 0.000 0.966 366 M CB 1.796 34.450 32.600 0.091 0.000 1.635 366 M HN 0.239 nan 8.290 nan 0.000 0.446 367 R N 2.214 122.639 120.500 -0.124 0.000 2.460 367 R HA 0.751 5.087 4.340 -0.006 0.000 0.303 367 R C -0.566 175.687 176.300 -0.079 0.000 0.968 367 R CA -0.374 55.600 56.100 -0.210 0.000 0.889 367 R CB 1.055 31.188 30.300 -0.278 0.000 1.123 367 R HN 0.498 nan 8.270 nan 0.000 0.455 368 F N -0.404 119.557 119.950 0.020 0.000 2.378 368 F HA 0.773 5.295 4.527 -0.008 0.000 0.325 368 F C 0.228 176.093 175.800 0.108 0.000 1.097 368 F CA -1.068 56.974 58.000 0.069 0.000 1.079 368 F CB 0.977 40.028 39.000 0.085 0.000 1.240 368 F HN 0.474 nan 8.300 nan 0.000 0.519 369 S N 2.411 118.397 115.700 0.477 0.000 2.671 369 S HA 0.822 5.289 4.470 -0.006 0.000 0.299 369 S C -0.935 174.028 174.600 0.606 0.000 1.116 369 S CA -1.079 57.389 58.200 0.446 0.000 0.912 369 S CB 1.786 65.182 63.200 0.325 0.000 1.130 369 S HN 0.781 nan 8.310 nan 0.000 0.501 370 M N 1.850 121.781 119.600 0.551 0.000 2.662 370 M HA 0.414 4.890 4.480 -0.006 0.000 0.310 370 M C -0.695 175.892 176.300 0.477 0.000 1.204 370 M CA -0.890 54.681 55.300 0.451 0.000 0.891 370 M CB 1.639 34.430 32.600 0.319 0.000 1.732 370 M HN 0.909 nan 8.290 nan 0.000 0.467 371 D N 0.551 120.964 120.400 0.022 0.000 2.371 371 D HA -0.017 4.620 4.640 -0.006 0.000 0.242 371 D C 0.679 177.019 176.300 0.068 0.000 1.218 371 D CA -0.267 53.699 54.000 -0.056 0.000 0.945 371 D CB 0.770 41.304 40.800 -0.443 0.000 1.137 371 D HN 0.622 nan 8.370 nan 0.000 0.464 372 F N -0.112 119.513 119.950 -0.541 0.000 2.120 372 F HA -0.144 4.384 4.527 0.001 0.000 0.300 372 F C 1.577 177.029 175.800 -0.580 0.000 1.095 372 F CA 1.255 58.700 58.000 -0.926 0.000 1.249 372 F CB -0.208 37.936 39.000 -1.427 0.000 0.995 372 F HN 0.366 nan 8.300 nan 0.000 0.480 373 W N 0.551 121.773 121.300 -0.130 0.000 3.047 373 W HA 0.151 4.805 4.660 -0.011 0.000 0.250 373 W C 0.693 177.135 176.519 -0.128 0.000 1.314 373 W CA 0.646 57.904 57.345 -0.146 0.000 1.540 373 W CB -0.425 29.024 29.460 -0.018 0.000 1.127 373 W HN 0.057 nan 8.180 nan 0.000 0.679 374 Q N -0.425 119.412 119.800 0.062 0.000 2.487 374 Q HA -0.288 4.049 4.340 -0.006 0.000 0.279 374 Q C 0.909 176.959 176.000 0.082 0.000 1.228 374 Q CA 0.876 56.724 55.803 0.076 0.000 0.873 374 Q CB -1.738 27.041 28.738 0.068 0.000 1.260 374 Q HN 0.453 nan 8.270 nan 0.000 0.471 375 K N -0.027 120.420 120.400 0.078 0.000 2.305 375 K HA 0.092 4.409 4.320 -0.006 0.000 0.199 375 K C 1.156 177.762 176.600 0.010 0.000 1.047 375 K CA 1.307 57.618 56.287 0.041 0.000 0.976 375 K CB 0.237 32.756 32.500 0.031 0.000 0.765 375 K HN 0.468 nan 8.250 nan 0.000 0.474 376 M N -1.312 118.274 119.600 -0.024 0.000 2.721 376 M HA 0.499 4.976 4.480 -0.006 0.000 0.271 376 M C -1.924 174.417 176.300 0.068 0.000 1.259 376 M CA -1.128 54.172 55.300 0.001 0.000 0.835 376 M CB 2.119 34.697 32.600 -0.036 0.000 1.689 376 M HN -0.115 nan 8.290 nan 0.000 0.470 377 L N 1.508 122.863 121.223 0.219 0.000 2.464 377 L HA 0.964 5.301 4.340 -0.006 0.000 0.266 377 L C -1.755 175.399 176.870 0.474 0.000 0.965 377 L CA -0.246 54.789 54.840 0.326 0.000 0.833 377 L CB 2.049 44.188 42.059 0.133 0.000 1.296 377 L HN 1.046 nan 8.230 nan 0.000 0.405 378 A N 4.566 127.691 122.820 0.507 0.000 2.355 378 A HA 0.842 5.159 4.320 -0.006 0.000 0.317 378 A C -1.834 175.927 177.584 0.296 0.000 1.094 378 A CA -0.487 51.734 52.037 0.308 0.000 0.764 378 A CB 1.740 20.776 19.000 0.060 0.000 1.230 378 A HN 0.626 nan 8.150 nan 0.000 0.448 379 L N 1.850 123.216 121.223 0.237 0.000 2.436 379 L HA 0.776 5.113 4.340 -0.006 0.000 0.268 379 L C 0.228 177.144 176.870 0.077 0.000 0.974 379 L CA 0.059 55.004 54.840 0.175 0.000 0.826 379 L CB 1.934 44.086 42.059 0.155 0.000 1.291 379 L HN 0.871 nan 8.230 nan 0.000 0.406 380 G N 2.642 111.466 108.800 0.039 0.000 2.425 380 G HA2 0.459 4.416 3.960 -0.006 0.000 0.302 380 G HA3 0.459 4.416 3.960 -0.006 0.000 0.302 380 G C -0.575 174.370 174.900 0.075 0.000 1.159 380 G CA -0.491 44.626 45.100 0.028 0.000 0.865 380 G HN 0.856 nan 8.290 nan 0.000 0.515 381 N N -1.109 117.662 118.700 0.118 0.000 2.604 381 N HA 0.107 4.843 4.740 -0.006 0.000 0.297 381 N C 1.151 176.720 175.510 0.098 0.000 1.266 381 N CA -0.707 52.434 53.050 0.151 0.000 0.961 381 N CB 0.710 39.361 38.487 0.272 0.000 1.166 381 N HN 0.556 nan 8.380 nan 0.000 0.601 382 Q N -0.946 118.917 119.800 0.105 0.000 2.482 382 Q HA 0.010 4.347 4.340 -0.006 0.000 0.209 382 Q C 0.307 176.337 176.000 0.050 0.000 0.961 382 Q CA 0.991 56.837 55.803 0.073 0.000 0.945 382 Q CB -0.279 28.504 28.738 0.075 0.000 1.012 382 Q HN 0.480 nan 8.270 nan 0.000 0.515 383 V N -4.140 115.803 119.914 0.047 0.000 3.085 383 V HA 0.579 4.695 4.120 -0.006 0.000 0.345 383 V C 0.876 176.956 176.094 -0.024 0.000 1.397 383 V CA 0.098 62.409 62.300 0.019 0.000 1.165 383 V CB 0.045 31.886 31.823 0.030 0.000 1.153 383 V HN 0.300 nan 8.190 nan 0.000 0.495 384 G N 0.763 109.538 108.800 -0.042 0.000 2.143 384 G HA2 -0.309 3.648 3.960 -0.006 0.000 0.249 384 G HA3 -0.309 3.648 3.960 -0.006 0.000 0.249 384 G C 0.182 174.983 174.900 -0.164 0.000 0.981 384 G CA 0.542 45.564 45.100 -0.130 0.000 0.665 384 G HN 0.842 nan 8.290 nan 0.000 0.528 385 K N 0.075 120.408 120.400 -0.111 0.000 2.218 385 K HA 0.671 4.988 4.320 -0.006 0.000 0.276 385 K C 0.220 176.680 176.600 -0.232 0.000 1.022 385 K CA -0.683 55.487 56.287 -0.196 0.000 0.946 385 K CB 0.358 32.742 32.500 -0.192 0.000 1.000 385 K HN 0.175 nan 8.250 nan 0.000 0.468 386 L N 4.830 125.808 121.223 -0.409 0.000 2.307 386 L HA 0.374 4.711 4.340 -0.006 0.000 0.284 386 L C -1.098 175.438 176.870 -0.557 0.000 1.023 386 L CA -0.921 53.670 54.840 -0.415 0.000 0.810 386 L CB 1.012 42.711 42.059 -0.600 0.000 1.231 386 L HN 0.653 nan 8.230 nan 0.000 0.423 387 Y N 2.262 122.330 120.300 -0.387 0.000 2.352 387 Y HA 0.562 5.109 4.550 -0.005 0.000 0.339 387 Y C -0.167 175.378 175.900 -0.592 0.000 0.992 387 Y CA -0.885 56.847 58.100 -0.614 0.000 1.100 387 Y CB 2.100 40.036 38.460 -0.872 0.000 1.192 387 Y HN 0.122 nan 8.280 nan 0.000 0.458 388 V N 3.035 122.660 119.914 -0.481 0.000 2.531 388 V HA 0.311 4.428 4.120 -0.006 0.000 0.301 388 V C -0.979 174.945 176.094 -0.285 0.000 1.034 388 V CA -1.166 61.013 62.300 -0.201 0.000 0.865 388 V CB 1.470 33.262 31.823 -0.052 0.000 0.995 388 V HN 0.726 nan 8.190 nan 0.000 0.424 389 W N 2.217 123.491 121.300 -0.043 0.000 2.429 389 W HA 0.359 5.019 4.660 0.000 0.000 0.314 389 W C -0.325 176.123 176.519 -0.117 0.000 1.062 389 W CA -0.605 56.645 57.345 -0.158 0.000 1.211 389 W CB 1.909 31.126 29.460 -0.405 0.000 1.305 389 W HN 0.564 nan 8.180 nan 0.000 0.476 390 D N 3.508 123.953 120.400 0.075 0.000 2.352 390 D HA 0.163 4.800 4.640 -0.006 0.000 0.245 390 D C 0.477 176.784 176.300 0.011 0.000 1.224 390 D CA 0.119 54.141 54.000 0.037 0.000 0.879 390 D CB 0.743 41.553 40.800 0.017 0.000 1.057 390 D HN 0.297 nan 8.370 nan 0.000 0.491 391 L N 2.686 123.914 121.223 0.009 0.000 2.628 391 L HA 0.186 4.522 4.340 -0.006 0.000 0.229 391 L C 0.896 177.774 176.870 0.012 0.000 1.137 391 L CA -0.034 54.807 54.840 0.001 0.000 0.909 391 L CB -0.045 42.022 42.059 0.014 0.000 1.137 391 L HN 0.297 nan 8.230 nan 0.000 0.470 392 E N 2.044 122.247 120.200 0.005 0.000 2.148 392 E HA 0.194 4.541 4.350 -0.006 0.000 0.308 392 E C -0.626 175.970 176.600 -0.008 0.000 1.278 392 E CA -0.113 56.286 56.400 -0.002 0.000 1.368 392 E CB -0.188 29.504 29.700 -0.013 0.000 1.229 392 E HN 0.183 nan 8.360 nan 0.000 0.494 393 V N -1.218 118.694 119.914 -0.003 0.000 3.159 393 V HA 0.403 4.520 4.120 -0.006 0.000 0.308 393 V C 0.798 176.889 176.094 -0.005 0.000 1.190 393 V CA -0.924 61.369 62.300 -0.012 0.000 1.037 393 V CB 1.995 33.804 31.823 -0.023 0.000 1.060 393 V HN 0.241 nan 8.190 nan 0.000 0.437 394 E N 0.392 120.585 120.200 -0.011 0.000 2.204 394 E HA 0.055 4.402 4.350 -0.006 0.000 0.194 394 E C -0.175 176.435 176.600 0.017 0.000 0.989 394 E CA 1.253 57.655 56.400 0.003 0.000 0.824 394 E CB 0.095 29.797 29.700 0.003 0.000 0.756 394 E HN 0.810 nan 8.360 nan 0.000 0.477 395 D N -1.260 119.143 120.400 0.005 0.000 2.581 395 D HA 0.124 4.760 4.640 -0.006 0.000 0.232 395 D C -2.123 174.221 176.300 0.072 0.000 1.143 395 D CA -1.689 52.344 54.000 0.055 0.000 0.881 395 D CB 2.053 42.924 40.800 0.119 0.000 1.500 395 D HN -0.306 nan 8.370 nan 0.000 0.458 396 P HA -0.175 nan 4.420 nan 0.000 0.215 396 P C 1.305 178.792 177.300 0.312 0.000 1.153 396 P CA 1.320 64.546 63.100 0.211 0.000 0.853 396 P CB -0.076 31.719 31.700 0.158 0.000 0.788 397 H N -0.012 119.160 119.070 0.170 0.000 2.561 397 H HA 0.057 4.607 4.556 -0.010 0.000 0.278 397 H C 0.652 176.103 175.328 0.205 0.000 1.014 397 H CA 0.894 57.062 56.048 0.199 0.000 1.211 397 H CB -0.478 29.339 29.762 0.091 0.000 1.365 397 H HN 0.158 nan 8.280 nan 0.000 0.594 398 K N 0.977 121.236 120.400 -0.235 0.000 2.437 398 K HA 0.332 4.649 4.320 -0.006 0.000 0.198 398 K C 0.619 177.204 176.600 -0.025 0.000 1.024 398 K CA 0.156 56.329 56.287 -0.190 0.000 1.148 398 K CB 0.663 33.014 32.500 -0.249 0.000 0.860 398 K HN 0.250 nan 8.250 nan 0.000 0.515 399 A N 2.217 125.061 122.820 0.041 0.000 2.540 399 A HA -0.014 4.302 4.320 -0.006 0.000 0.239 399 A C -0.338 177.270 177.584 0.040 0.000 1.061 399 A CA 0.294 52.306 52.037 -0.042 0.000 0.758 399 A CB 0.056 18.810 19.000 -0.411 0.000 0.991 399 A HN 0.228 nan 8.150 nan 0.000 0.502 400 K N 1.837 122.255 120.400 0.030 0.000 2.240 400 K HA 0.406 4.723 4.320 -0.006 0.000 0.271 400 K C -0.701 175.885 176.600 -0.023 0.000 1.018 400 K CA -0.370 55.930 56.287 0.023 0.000 0.874 400 K CB 1.507 34.007 32.500 -0.000 0.000 1.098 400 K HN 0.602 nan 8.250 nan 0.000 0.458 401 C N 3.353 122.604 119.300 -0.081 0.000 2.350 401 C HA 0.579 5.036 4.460 -0.006 0.000 0.348 401 C C 0.219 175.065 174.990 -0.239 0.000 1.260 401 C CA -0.029 58.782 59.018 -0.345 0.000 1.966 401 C CB -0.240 27.282 27.740 -0.364 0.000 2.380 401 C HN 0.950 nan 8.230 nan 0.000 0.535 402 T N 2.237 116.616 114.554 -0.291 0.000 2.906 402 T HA 0.823 5.170 4.350 -0.006 0.000 0.295 402 T C -0.386 174.120 174.700 -0.324 0.000 1.075 402 T CA -0.410 61.562 62.100 -0.214 0.000 1.005 402 T CB 1.631 70.432 68.868 -0.112 0.000 1.136 402 T HN 0.833 nan 8.240 nan 0.000 0.498 403 T N -0.155 114.209 114.554 -0.317 0.000 2.924 403 T HA 0.766 5.112 4.350 -0.006 0.000 0.291 403 T C -0.775 173.694 174.700 -0.385 0.000 1.045 403 T CA -1.054 60.767 62.100 -0.466 0.000 1.015 403 T CB 1.177 69.699 68.868 -0.577 0.000 1.103 403 T HN 0.681 nan 8.240 nan 0.000 0.496 404 L N 2.161 123.079 121.223 -0.507 0.000 2.441 404 L HA 0.628 4.965 4.340 -0.006 0.000 0.270 404 L C -0.099 176.512 176.870 -0.433 0.000 0.973 404 L CA -0.796 53.701 54.840 -0.571 0.000 0.842 404 L CB 2.258 43.602 42.059 -1.192 0.000 1.239 404 L HN 1.104 nan 8.230 nan 0.000 0.406 405 T N -1.789 112.716 114.554 -0.081 0.000 2.907 405 T HA 0.651 4.997 4.350 -0.006 0.000 0.292 405 T C -1.079 173.805 174.700 0.305 0.000 1.043 405 T CA -0.832 61.291 62.100 0.039 0.000 1.003 405 T CB 2.305 71.149 68.868 -0.040 0.000 1.084 405 T HN 0.597 nan 8.240 nan 0.000 0.483 406 H N 0.364 119.497 119.070 0.105 0.000 2.771 406 H HA 0.397 4.950 4.556 -0.006 0.000 0.361 406 H C 1.322 176.640 175.328 -0.017 0.000 1.108 406 H CA -0.716 55.376 56.048 0.072 0.000 1.201 406 H CB 1.394 31.133 29.762 -0.038 0.000 1.681 406 H HN 0.890 nan 8.280 nan 0.000 0.534 407 H N 3.966 122.876 119.070 -0.267 0.000 2.456 407 H HA -0.022 4.531 4.556 -0.006 0.000 0.296 407 H C 0.177 175.546 175.328 0.069 0.000 1.079 407 H CA 0.931 56.923 56.048 -0.094 0.000 1.322 407 H CB 0.305 29.988 29.762 -0.132 0.000 1.388 407 H HN 0.432 nan 8.280 nan 0.000 0.538 408 K N 0.392 120.680 120.400 -0.187 0.000 2.404 408 K HA 0.080 4.397 4.320 -0.006 0.000 0.194 408 K C 0.234 176.857 176.600 0.038 0.000 1.023 408 K CA 0.052 56.334 56.287 -0.009 0.000 1.094 408 K CB 0.067 32.626 32.500 0.098 0.000 0.841 408 K HN 0.160 nan 8.250 nan 0.000 0.523 409 C N 1.451 120.586 119.300 -0.276 0.000 2.168 409 C HA 0.527 4.984 4.460 -0.006 0.000 0.333 409 C C 1.300 176.109 174.990 -0.301 0.000 1.106 409 C CA -0.501 58.085 59.018 -0.719 0.000 1.574 409 C CB -0.996 25.814 27.740 -1.551 0.000 2.055 409 C HN 0.598 nan 8.230 nan 0.000 0.473 410 G N 3.478 112.204 108.800 -0.123 0.000 3.274 410 G HA2 0.500 4.457 3.960 -0.006 0.000 0.250 410 G HA3 0.500 4.457 3.960 -0.006 0.000 0.250 410 G C 0.492 175.378 174.900 -0.022 0.000 1.024 410 G CA 0.745 45.811 45.100 -0.057 0.000 0.840 410 G HN 0.954 nan 8.290 nan 0.000 0.522 411 A N 0.445 123.262 122.820 -0.004 0.000 2.264 411 A HA 0.811 5.128 4.320 -0.006 0.000 0.304 411 A C 0.723 178.314 177.584 0.012 0.000 1.100 411 A CA 0.172 52.223 52.037 0.024 0.000 0.839 411 A CB 0.576 19.612 19.000 0.062 0.000 1.121 411 A HN 1.026 nan 8.150 nan 0.000 0.496 412 A N 0.615 123.450 122.820 0.026 0.000 2.520 412 A HA 0.446 4.763 4.320 -0.006 0.000 0.245 412 A C -0.014 177.594 177.584 0.040 0.000 1.072 412 A CA 0.103 52.160 52.037 0.034 0.000 0.761 412 A CB -0.480 18.546 19.000 0.045 0.000 1.004 412 A HN 0.647 nan 8.150 nan 0.000 0.499 413 I N 3.828 124.420 120.570 0.036 0.000 2.312 413 I HA 0.183 4.349 4.170 -0.006 0.000 0.291 413 I C 1.226 177.383 176.117 0.066 0.000 1.031 413 I CA -0.431 60.894 61.300 0.043 0.000 1.293 413 I CB 1.058 39.062 38.000 0.006 0.000 1.403 413 I HN 0.752 nan 8.210 nan 0.000 0.484 414 R N 3.950 124.505 120.500 0.090 0.000 2.173 414 R HA 0.159 4.496 4.340 -0.006 0.000 0.208 414 R C 0.352 176.700 176.300 0.080 0.000 1.035 414 R CA 0.551 56.728 56.100 0.130 0.000 1.004 414 R CB 0.187 30.633 30.300 0.243 0.000 0.917 414 R HN 0.665 nan 8.270 nan 0.000 0.462 415 Q N -0.437 119.403 119.800 0.066 0.000 2.647 415 Q HA 0.162 4.499 4.340 -0.006 0.000 0.283 415 Q C -1.580 174.436 176.000 0.027 0.000 0.943 415 Q CA -0.383 55.443 55.803 0.039 0.000 0.813 415 Q CB 2.064 30.831 28.738 0.048 0.000 1.477 415 Q HN 0.111 nan 8.270 nan 0.000 0.393 416 T N -1.097 113.464 114.554 0.012 0.000 2.930 416 T HA 0.837 5.184 4.350 -0.006 0.000 0.290 416 T C -0.662 174.036 174.700 -0.004 0.000 1.052 416 T CA -0.747 61.325 62.100 -0.046 0.000 1.017 416 T CB 1.774 70.574 68.868 -0.114 0.000 1.137 416 T HN 0.392 nan 8.240 nan 0.000 0.511 417 S N 0.127 115.806 115.700 -0.035 0.000 2.566 417 S HA 0.617 5.084 4.470 -0.006 0.000 0.273 417 S C -1.703 173.030 174.600 0.221 0.000 1.157 417 S CA -0.862 57.438 58.200 0.168 0.000 0.938 417 S CB 0.445 63.783 63.200 0.230 0.000 1.087 417 S HN 0.547 nan 8.310 nan 0.000 0.474 418 F N 3.289 123.502 119.950 0.437 0.000 2.384 418 F HA 0.431 4.956 4.527 -0.004 0.000 0.338 418 F C 1.448 177.390 175.800 0.237 0.000 1.103 418 F CA -0.276 57.921 58.000 0.328 0.000 1.157 418 F CB 1.379 40.570 39.000 0.318 0.000 1.167 418 F HN 0.660 nan 8.300 nan 0.000 0.529 419 S N 2.471 117.953 115.700 -0.363 0.000 2.580 419 S HA 0.083 4.550 4.470 -0.006 0.000 0.261 419 S C 1.380 175.885 174.600 -0.159 0.000 1.366 419 S CA -0.551 57.189 58.200 -0.767 0.000 0.996 419 S CB 0.704 63.356 63.200 -0.914 0.000 0.902 419 S HN 0.824 nan 8.310 nan 0.000 0.566 420 R N 0.802 121.094 120.500 -0.346 0.000 2.075 420 R HA -0.121 4.216 4.340 -0.006 0.000 0.232 420 R C 1.187 177.191 176.300 -0.494 0.000 1.126 420 R CA 1.857 57.459 56.100 -0.829 0.000 0.963 420 R CB -0.562 29.299 30.300 -0.730 0.000 0.858 420 R HN 0.923 nan 8.270 nan 0.000 0.435 421 D N -0.859 119.380 120.400 -0.267 0.000 2.336 421 D HA -0.000 4.636 4.640 -0.006 0.000 0.229 421 D C 0.085 176.367 176.300 -0.029 0.000 1.061 421 D CA 0.639 54.564 54.000 -0.125 0.000 0.875 421 D CB 0.243 40.982 40.800 -0.102 0.000 0.904 421 D HN 0.129 nan 8.370 nan 0.000 0.525 422 S N -1.646 114.051 115.700 -0.004 0.000 3.146 422 S HA -0.276 4.190 4.470 -0.006 0.000 0.285 422 S C 1.359 176.101 174.600 0.237 0.000 1.293 422 S CA 1.045 59.333 58.200 0.146 0.000 1.137 422 S CB -2.418 60.834 63.200 0.087 0.000 1.357 422 S HN 0.648 nan 8.310 nan 0.000 0.678 423 S N -0.007 115.768 115.700 0.125 0.000 2.496 423 S HA 0.370 4.836 4.470 -0.006 0.000 0.224 423 S C 0.485 175.238 174.600 0.256 0.000 0.996 423 S CA 0.027 58.306 58.200 0.132 0.000 0.927 423 S CB -0.120 63.109 63.200 0.049 0.000 0.774 423 S HN 0.665 nan 8.310 nan 0.000 0.524 424 I N 1.400 122.118 120.570 0.246 0.000 2.582 424 I HA 0.515 4.682 4.170 -0.006 0.000 0.292 424 I C -1.408 174.862 176.117 0.255 0.000 1.066 424 I CA -1.102 60.366 61.300 0.280 0.000 1.053 424 I CB 2.191 40.310 38.000 0.197 0.000 1.241 424 I HN 0.089 nan 8.210 nan 0.000 0.421 425 L N 7.319 128.657 121.223 0.192 0.000 2.341 425 L HA 0.628 4.965 4.340 -0.006 0.000 0.278 425 L C -1.113 175.766 176.870 0.016 0.000 1.005 425 L CA -0.255 54.485 54.840 -0.166 0.000 0.818 425 L CB 1.373 42.979 42.059 -0.755 0.000 1.259 425 L HN 0.328 nan 8.230 nan 0.000 0.418 426 I N 4.486 125.044 120.570 -0.020 0.000 2.441 426 I HA 0.663 4.830 4.170 -0.006 0.000 0.295 426 I C 0.028 176.094 176.117 -0.085 0.000 0.994 426 I CA -0.599 60.634 61.300 -0.111 0.000 1.144 426 I CB 1.503 39.182 38.000 -0.536 0.000 1.314 426 I HN 0.801 nan 8.210 nan 0.000 0.445 427 A N 6.490 129.340 122.820 0.050 0.000 2.331 427 A HA 0.779 5.096 4.320 -0.006 0.000 0.320 427 A C -0.492 177.182 177.584 0.150 0.000 1.138 427 A CA -0.522 51.562 52.037 0.078 0.000 0.790 427 A CB 1.578 20.634 19.000 0.094 0.000 1.206 427 A HN 0.568 nan 8.150 nan 0.000 0.470 428 V N -1.006 118.972 119.914 0.106 0.000 2.815 428 V HA 0.856 4.972 4.120 -0.006 0.000 0.314 428 V C -0.226 175.945 176.094 0.128 0.000 1.064 428 V CA -0.861 61.517 62.300 0.130 0.000 0.952 428 V CB 0.866 32.747 31.823 0.097 0.000 1.020 428 V HN 0.972 nan 8.190 nan 0.000 0.439 429 C N 2.292 121.670 119.300 0.129 0.000 2.889 429 C HA 0.518 4.975 4.460 -0.006 0.000 0.307 429 C C 1.214 176.222 174.990 0.030 0.000 1.251 429 C CA -0.211 58.870 59.018 0.105 0.000 1.593 429 C CB 1.846 29.700 27.740 0.189 0.000 2.104 429 C HN 1.038 nan 8.230 nan 0.000 0.476 430 D N 0.931 121.333 120.400 0.004 0.000 2.309 430 D HA -0.088 4.548 4.640 -0.006 0.000 0.212 430 D C 1.199 177.480 176.300 -0.031 0.000 0.968 430 D CA 1.280 55.246 54.000 -0.056 0.000 0.882 430 D CB -0.048 40.736 40.800 -0.026 0.000 0.918 430 D HN 0.746 nan 8.370 nan 0.000 0.503 431 D N -1.095 119.315 120.400 0.017 0.000 2.388 431 D HA 0.263 4.899 4.640 -0.006 0.000 0.221 431 D C 0.786 177.088 176.300 0.002 0.000 1.133 431 D CA 0.344 54.355 54.000 0.019 0.000 0.831 431 D CB -0.133 40.695 40.800 0.046 0.000 0.962 431 D HN -0.004 nan 8.370 nan 0.000 0.502 432 A N -0.094 122.727 122.820 0.002 0.000 2.952 432 A HA -0.178 4.139 4.320 -0.006 0.000 0.252 432 A C 0.764 178.320 177.584 -0.046 0.000 1.323 432 A CA 0.852 52.873 52.037 -0.026 0.000 0.957 432 A CB -2.607 16.284 19.000 -0.182 0.000 1.130 432 A HN 0.787 nan 8.150 nan 0.000 0.799 433 S N -0.845 114.860 115.700 0.010 0.000 2.610 433 S HA 0.813 5.280 4.470 -0.006 0.000 0.273 433 S C -0.116 174.454 174.600 -0.050 0.000 1.274 433 S CA -0.299 57.866 58.200 -0.058 0.000 1.023 433 S CB 1.774 65.008 63.200 0.057 0.000 0.962 433 S HN 0.794 nan 8.310 nan 0.000 0.523 434 I N 1.255 121.640 120.570 -0.309 0.000 2.498 434 I HA 0.429 4.595 4.170 -0.006 0.000 0.290 434 I C -1.472 174.311 176.117 -0.557 0.000 1.032 434 I CA -0.518 60.632 61.300 -0.250 0.000 1.073 434 I CB 1.731 39.576 38.000 -0.259 0.000 1.251 434 I HN 0.705 nan 8.210 nan 0.000 0.426 435 W N 5.584 126.824 121.300 -0.100 0.000 2.600 435 W HA 0.572 5.228 4.660 -0.006 0.000 0.325 435 W C -0.127 176.337 176.519 -0.091 0.000 1.034 435 W CA -0.574 56.708 57.345 -0.104 0.000 1.226 435 W CB 1.405 30.897 29.460 0.054 0.000 1.379 435 W HN 0.261 nan 8.180 nan 0.000 0.466 436 R N 2.655 123.112 120.500 -0.072 0.000 2.338 436 R HA 0.504 4.840 4.340 -0.006 0.000 0.317 436 R C -1.522 174.690 176.300 -0.147 0.000 0.968 436 R CA -0.542 55.539 56.100 -0.032 0.000 0.849 436 R CB 0.876 31.153 30.300 -0.039 0.000 1.128 436 R HN 0.592 nan 8.270 nan 0.000 0.448 437 W N 3.313 124.659 121.300 0.077 0.000 2.600 437 W HA 0.330 4.987 4.660 -0.004 0.000 0.325 437 W C -0.832 175.868 176.519 0.302 0.000 1.034 437 W CA -0.494 56.942 57.345 0.152 0.000 1.226 437 W CB 1.878 31.351 29.460 0.023 0.000 1.379 437 W HN 0.452 nan 8.180 nan 0.000 0.466 438 D N 2.232 122.920 120.400 0.481 0.000 2.248 438 D HA 0.378 5.014 4.640 -0.006 0.000 0.246 438 D C 0.580 177.061 176.300 0.303 0.000 1.027 438 D CA -0.694 53.528 54.000 0.370 0.000 0.853 438 D CB 1.309 42.221 40.800 0.186 0.000 1.243 438 D HN -0.003 nan 8.370 nan 0.000 0.462 439 R N 0.000 120.541 120.500 0.069 0.000 2.786 439 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 439 R CA 0.000 55.877 56.100 -0.371 0.000 0.921 439 R CB 0.000 30.083 30.300 -0.362 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535