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 3jzg_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 0.000 174.494 174.600 -0.176 0.000 1.055 81 S CA 0.000 58.096 58.200 -0.174 0.000 1.107 81 S CB 0.000 63.077 63.200 -0.204 0.000 0.593 82 F N 4.624 124.657 119.950 0.137 0.000 2.412 82 F HA 0.616 5.152 4.527 0.014 0.000 0.348 82 F C 0.517 176.549 175.800 0.386 0.000 1.102 82 F CA -0.168 57.986 58.000 0.256 0.000 1.196 82 F CB 1.088 40.238 39.000 0.249 0.000 1.144 82 F HN 0.487 nan 8.300 nan 0.000 0.541 83 K N 2.076 122.809 120.400 0.554 0.000 2.316 83 K HA 0.571 4.900 4.320 0.015 0.000 0.251 83 K C -1.394 175.263 176.600 0.095 0.000 0.934 83 K CA -0.901 55.605 56.287 0.365 0.000 0.802 83 K CB 1.690 34.293 32.500 0.172 0.000 1.171 83 K HN 0.614 nan 8.250 nan 0.000 0.426 84 C N 3.749 122.747 119.300 -0.502 0.000 2.555 84 C HA 0.188 4.657 4.460 0.015 0.000 0.385 84 C C 1.413 176.168 174.990 -0.392 0.000 1.296 84 C CA -0.258 58.119 59.018 -1.067 0.000 1.757 84 C CB -1.042 25.840 27.740 -1.431 0.000 2.445 84 C HN 0.740 nan 8.230 nan 0.000 0.571 85 V N 3.201 122.945 119.914 -0.285 0.000 3.661 85 V HA 0.430 4.559 4.120 0.015 0.000 0.271 85 V C 0.460 176.471 176.094 -0.139 0.000 1.315 85 V CA 0.497 62.720 62.300 -0.128 0.000 1.072 85 V CB -0.723 31.078 31.823 -0.036 0.000 0.830 85 V HN 0.828 nan 8.190 nan 0.000 0.443 86 N N -0.098 118.472 118.700 -0.216 0.000 3.127 86 N HA 0.571 5.320 4.740 0.015 0.000 0.239 86 N C -1.345 173.930 175.510 -0.392 0.000 1.407 86 N CA 0.578 53.487 53.050 -0.236 0.000 0.891 86 N CB 2.282 40.679 38.487 -0.148 0.000 1.447 86 N HN 0.554 nan 8.380 nan 0.000 0.507 87 S N -0.313 115.082 115.700 -0.508 0.000 2.588 87 S HA 0.885 5.364 4.470 0.015 0.000 0.269 87 S C -1.299 172.943 174.600 -0.598 0.000 1.157 87 S CA -0.744 56.958 58.200 -0.830 0.000 0.824 87 S CB 1.517 63.702 63.200 -1.692 0.000 1.126 87 S HN 0.749 nan 8.310 nan 0.000 0.464 88 L N -1.729 119.139 121.223 -0.591 0.000 2.668 88 L HA 0.861 5.210 4.340 0.015 0.000 0.256 88 L C -1.208 175.454 176.870 -0.347 0.000 1.110 88 L CA -0.965 53.650 54.840 -0.375 0.000 0.921 88 L CB 1.447 43.365 42.059 -0.235 0.000 1.537 88 L HN 0.937 nan 8.230 nan 0.000 0.398 89 K N 0.025 120.294 120.400 -0.217 0.000 2.468 89 K HA 0.479 4.807 4.320 0.015 0.000 0.252 89 K C -1.184 175.330 176.600 -0.143 0.000 0.932 89 K CA -0.473 55.709 56.287 -0.175 0.000 0.794 89 K CB 2.033 34.446 32.500 -0.146 0.000 1.241 89 K HN 0.796 nan 8.250 nan 0.000 0.428 90 E N 1.514 121.606 120.200 -0.180 0.000 2.373 90 E HA -0.033 4.326 4.350 0.015 0.000 0.263 90 E C 0.119 176.512 176.600 -0.344 0.000 1.073 90 E CA -0.049 56.221 56.400 -0.217 0.000 0.894 90 E CB 0.938 30.481 29.700 -0.261 0.000 1.008 90 E HN 0.662 nan 8.360 nan 0.000 0.420 91 D N 0.154 120.436 120.400 -0.197 0.000 2.350 91 D HA -0.181 4.468 4.640 0.015 0.000 0.216 91 D C 1.228 177.465 176.300 -0.105 0.000 0.968 91 D CA 1.169 55.099 54.000 -0.116 0.000 0.894 91 D CB -0.166 40.616 40.800 -0.030 0.000 0.909 91 D HN 0.579 nan 8.370 nan 0.000 0.520 92 H N -1.444 117.627 119.070 0.002 0.000 2.551 92 H HA 0.261 4.826 4.556 0.015 0.000 0.266 92 H C 0.256 175.578 175.328 -0.009 0.000 0.964 92 H CA 0.223 56.268 56.048 -0.004 0.000 1.180 92 H CB -1.000 28.761 29.762 -0.001 0.000 1.408 92 H HN 0.038 nan 8.280 nan 0.000 0.563 93 N N 0.323 118.952 118.700 -0.118 0.000 2.661 93 N HA -0.228 4.521 4.740 0.015 0.000 0.249 93 N C -0.704 174.865 175.510 0.099 0.000 1.142 93 N CA 0.762 53.797 53.050 -0.024 0.000 0.727 93 N CB -0.467 38.013 38.487 -0.011 0.000 1.099 93 N HN 0.477 nan 8.380 nan 0.000 0.558 94 Q N -0.314 119.689 119.800 0.339 0.000 2.193 94 Q HA 0.446 4.795 4.340 0.015 0.000 0.246 94 Q C -2.295 173.736 176.000 0.051 0.000 0.959 94 Q CA -1.944 53.956 55.803 0.161 0.000 0.904 94 Q CB 0.191 28.972 28.738 0.072 0.000 1.238 94 Q HN -0.001 nan 8.270 nan 0.000 0.469 95 P HA 0.041 nan 4.420 nan 0.000 0.266 95 P C -0.543 176.484 177.300 -0.454 0.000 1.195 95 P CA 0.244 63.083 63.100 -0.436 0.000 0.768 95 P CB 0.340 31.477 31.700 -0.939 0.000 0.838 96 L N 3.937 125.036 121.223 -0.207 0.000 2.295 96 L HA 0.219 4.568 4.340 0.015 0.000 0.288 96 L C 0.866 177.696 176.870 -0.067 0.000 1.079 96 L CA -0.218 54.588 54.840 -0.056 0.000 0.830 96 L CB -0.165 41.948 42.059 0.090 0.000 1.200 96 L HN 0.380 nan 8.230 nan 0.000 0.438 97 F N 1.371 121.433 119.950 0.188 0.000 2.664 97 F HA 0.230 4.766 4.527 0.014 0.000 0.296 97 F C 1.480 177.410 175.800 0.217 0.000 1.125 97 F CA -0.228 57.903 58.000 0.219 0.000 1.444 97 F CB 0.292 39.443 39.000 0.253 0.000 1.114 97 F HN 0.439 nan 8.300 nan 0.000 0.576 98 G N -0.788 108.220 108.800 0.346 0.000 2.690 98 G HA2 0.555 4.524 3.960 0.015 0.000 0.293 98 G HA3 0.555 4.524 3.960 0.015 0.000 0.293 98 G C -2.063 172.952 174.900 0.193 0.000 1.399 98 G CA -0.717 44.529 45.100 0.244 0.000 0.890 98 G HN -0.112 nan 8.290 nan 0.000 0.485 99 V N 0.081 120.087 119.914 0.154 0.000 2.932 99 V HA 0.797 4.926 4.120 0.015 0.000 0.307 99 V C -1.842 174.345 176.094 0.155 0.000 1.147 99 V CA -0.720 61.675 62.300 0.159 0.000 0.951 99 V CB 2.206 34.080 31.823 0.084 0.000 1.031 99 V HN 0.768 nan 8.190 nan 0.000 0.426 100 Q N 4.858 124.798 119.800 0.233 0.000 2.263 100 Q HA 0.416 4.765 4.340 0.015 0.000 0.262 100 Q C -1.253 174.961 176.000 0.357 0.000 0.984 100 Q CA -0.282 55.684 55.803 0.271 0.000 0.813 100 Q CB 2.325 31.280 28.738 0.362 0.000 1.299 100 Q HN 0.731 nan 8.270 nan 0.000 0.428 101 F N 1.847 121.901 119.950 0.175 0.000 2.553 101 F HA 0.020 4.555 4.527 0.013 0.000 0.356 101 F C 1.388 176.974 175.800 -0.356 0.000 1.142 101 F CA 0.251 58.314 58.000 0.106 0.000 1.322 101 F CB 0.474 39.614 39.000 0.233 0.000 1.126 101 F HN 0.405 nan 8.300 nan 0.000 0.599 102 N N 2.978 121.367 118.700 -0.518 0.000 2.415 102 N HA -0.007 4.742 4.740 0.015 0.000 0.250 102 N C 0.026 175.358 175.510 -0.297 0.000 1.127 102 N CA -0.253 52.051 53.050 -1.244 0.000 0.945 102 N CB 0.044 37.423 38.487 -1.847 0.000 1.196 102 N HN 0.416 nan 8.380 nan 0.000 0.499 103 W N 1.755 122.819 121.300 -0.393 0.000 3.077 103 W HA 0.076 4.743 4.660 0.013 0.000 0.245 103 W C 0.339 176.588 176.519 -0.449 0.000 1.316 103 W CA 0.004 57.140 57.345 -0.350 0.000 1.537 103 W CB -0.788 28.530 29.460 -0.237 0.000 1.131 103 W HN 0.738 nan 8.180 nan 0.000 0.695 104 H N -1.771 117.362 119.070 0.106 0.000 2.537 104 H HA 0.214 4.782 4.556 0.020 0.000 0.295 104 H C 1.043 176.355 175.328 -0.026 0.000 1.054 104 H CA -0.192 55.888 56.048 0.053 0.000 1.156 104 H CB -0.015 29.848 29.762 0.169 0.000 1.468 104 H HN -0.294 nan 8.280 nan 0.000 0.551 105 S N 1.888 117.584 115.700 -0.007 0.000 2.558 105 S HA -0.013 4.466 4.470 0.015 0.000 0.287 105 S C 0.629 175.226 174.600 -0.006 0.000 1.321 105 S CA -0.108 58.081 58.200 -0.019 0.000 1.048 105 S CB 0.477 63.659 63.200 -0.029 0.000 0.844 105 S HN 0.311 nan 8.310 nan 0.000 0.512 106 K N 2.502 122.905 120.400 0.005 0.000 2.185 106 K HA 0.138 4.467 4.320 0.015 0.000 0.271 106 K C 0.442 177.034 176.600 -0.013 0.000 1.013 106 K CA -0.310 55.976 56.287 -0.002 0.000 0.943 106 K CB 0.565 33.076 32.500 0.018 0.000 0.998 106 K HN 0.687 nan 8.250 nan 0.000 0.468 107 E N 0.227 120.413 120.200 -0.023 0.000 2.529 107 E HA -0.072 4.287 4.350 0.015 0.000 0.259 107 E C 0.711 177.304 176.600 -0.011 0.000 0.966 107 E CA 1.131 57.516 56.400 -0.025 0.000 0.937 107 E CB 0.100 29.784 29.700 -0.027 0.000 0.923 107 E HN 0.774 nan 8.360 nan 0.000 0.468 108 G N 4.107 112.901 108.800 -0.009 0.000 2.267 108 G HA2 -0.253 3.716 3.960 0.015 0.000 0.257 108 G HA3 -0.253 3.716 3.960 0.015 0.000 0.257 108 G C -0.012 174.895 174.900 0.011 0.000 0.998 108 G CA 0.339 45.441 45.100 0.003 0.000 0.620 108 G HN 0.646 nan 8.290 nan 0.000 0.529 109 D N 2.118 122.523 120.400 0.010 0.000 2.339 109 D HA 0.528 5.177 4.640 0.015 0.000 0.245 109 D C -1.643 174.661 176.300 0.007 0.000 1.115 109 D CA -0.958 53.053 54.000 0.017 0.000 0.917 109 D CB 0.770 41.582 40.800 0.020 0.000 1.192 109 D HN 0.189 nan 8.370 nan 0.000 0.428 110 P HA 0.163 nan 4.420 nan 0.000 0.272 110 P C -0.359 176.938 177.300 -0.004 0.000 1.240 110 P CA -0.410 62.658 63.100 -0.053 0.000 0.791 110 P CB 0.534 32.129 31.700 -0.175 0.000 0.978 111 L N 0.651 121.894 121.223 0.034 0.000 2.380 111 L HA 0.340 4.689 4.340 0.015 0.000 0.273 111 L C -0.024 177.003 176.870 0.261 0.000 1.138 111 L CA -0.416 54.535 54.840 0.185 0.000 0.832 111 L CB 0.337 42.545 42.059 0.249 0.000 1.124 111 L HN 0.065 nan 8.230 nan 0.000 0.454 112 V N 3.686 123.763 119.914 0.271 0.000 2.656 112 V HA 0.545 4.674 4.120 0.015 0.000 0.307 112 V C -0.458 175.724 176.094 0.147 0.000 1.051 112 V CA -0.528 61.852 62.300 0.133 0.000 0.893 112 V CB 1.866 33.703 31.823 0.023 0.000 0.999 112 V HN 0.593 nan 8.190 nan 0.000 0.426 113 F N 2.082 122.007 119.950 -0.042 0.000 2.603 113 F HA 1.001 5.537 4.527 0.015 0.000 0.317 113 F C -0.147 175.790 175.800 0.229 0.000 1.066 113 F CA -1.231 56.699 58.000 -0.117 0.000 0.941 113 F CB 1.700 40.233 39.000 -0.778 0.000 1.291 113 F HN 0.580 nan 8.300 nan 0.000 0.472 114 A N 1.204 124.312 122.820 0.480 0.000 2.340 114 A HA 0.798 5.127 4.320 0.015 0.000 0.331 114 A C -0.402 177.392 177.584 0.349 0.000 1.140 114 A CA -0.267 51.960 52.037 0.317 0.000 0.801 114 A CB 0.978 20.076 19.000 0.163 0.000 1.234 114 A HN 1.101 nan 8.150 nan 0.000 0.469 115 T N -1.187 113.550 114.554 0.306 0.000 2.912 115 T HA 0.736 5.095 4.350 0.015 0.000 0.288 115 T C -0.409 174.416 174.700 0.209 0.000 1.030 115 T CA -0.363 61.913 62.100 0.294 0.000 1.020 115 T CB 1.116 70.206 68.868 0.370 0.000 1.056 115 T HN 1.602 nan 8.240 nan 0.000 0.480 116 V N -1.097 118.945 119.914 0.214 0.000 2.588 116 V HA 1.021 5.150 4.120 0.015 0.000 0.304 116 V C 0.138 176.384 176.094 0.254 0.000 1.042 116 V CA -0.400 62.037 62.300 0.229 0.000 0.877 116 V CB 0.984 32.947 31.823 0.233 0.000 0.996 116 V HN 1.554 nan 8.190 nan 0.000 0.425 117 G N 0.800 109.721 108.800 0.201 0.000 2.489 117 G HA2 0.637 4.606 3.960 0.015 0.000 0.291 117 G HA3 0.637 4.606 3.960 0.015 0.000 0.291 117 G C -0.544 174.258 174.900 -0.164 0.000 1.487 117 G CA 0.545 45.677 45.100 0.054 0.000 0.795 117 G HN 1.786 nan 8.290 nan 0.000 0.513 118 S N -0.605 114.961 115.700 -0.224 0.000 3.525 118 S HA -0.291 4.188 4.470 0.015 0.000 0.629 118 S C 1.132 175.631 174.600 -0.168 0.000 2.621 118 S CA 1.968 60.005 58.200 -0.272 0.000 3.752 118 S CB -0.976 61.854 63.200 -0.618 0.000 0.260 118 S HN 2.333 nan 8.310 nan 0.000 1.214 119 N N 2.036 120.612 118.700 -0.207 0.000 2.376 119 N HA 0.207 4.956 4.740 0.015 0.000 0.249 119 N C 0.009 175.496 175.510 -0.038 0.000 1.140 119 N CA 0.162 53.033 53.050 -0.297 0.000 0.870 119 N CB -0.510 37.795 38.487 -0.304 0.000 1.124 119 N HN 0.868 nan 8.380 nan 0.000 0.505 120 R N -1.476 119.137 120.500 0.188 0.000 2.867 120 R HA 0.723 5.071 4.340 0.015 0.000 0.268 120 R C -1.571 174.927 176.300 0.330 0.000 1.014 120 R CA -0.857 55.419 56.100 0.294 0.000 0.946 120 R CB 1.333 31.691 30.300 0.097 0.000 1.208 120 R HN -0.154 nan 8.270 nan 0.000 0.477 121 V N 0.519 120.549 119.914 0.194 0.000 2.628 121 V HA 0.594 4.722 4.120 0.015 0.000 0.306 121 V C -0.543 175.578 176.094 0.045 0.000 1.045 121 V CA -0.746 61.590 62.300 0.061 0.000 0.905 121 V CB 1.881 33.658 31.823 -0.077 0.000 0.997 121 V HN 0.919 nan 8.190 nan 0.000 0.436 122 T N 4.762 119.335 114.554 0.031 0.000 2.893 122 T HA 0.679 5.038 4.350 0.015 0.000 0.293 122 T C -1.061 173.532 174.700 -0.177 0.000 1.027 122 T CA -0.441 61.600 62.100 -0.098 0.000 0.988 122 T CB 1.745 70.540 68.868 -0.121 0.000 1.043 122 T HN 0.285 nan 8.240 nan 0.000 0.461 123 L N 2.967 124.003 121.223 -0.311 0.000 2.317 123 L HA 0.632 4.981 4.340 0.015 0.000 0.281 123 L C -1.110 175.423 176.870 -0.561 0.000 1.024 123 L CA -0.643 54.043 54.840 -0.257 0.000 0.810 123 L CB 0.653 42.668 42.059 -0.073 0.000 1.240 123 L HN 0.653 nan 8.230 nan 0.000 0.427 124 Y N 0.650 120.663 120.300 -0.478 0.000 2.545 124 Y HA 0.509 5.068 4.550 0.015 0.000 0.348 124 Y C -0.121 175.530 175.900 -0.415 0.000 1.002 124 Y CA -0.825 56.973 58.100 -0.502 0.000 1.039 124 Y CB 2.026 39.969 38.460 -0.861 0.000 1.271 124 Y HN 0.475 nan 8.280 nan 0.000 0.467 125 E N 1.135 121.352 120.200 0.028 0.000 2.166 125 E HA 0.481 4.840 4.350 0.015 0.000 0.275 125 E C -1.406 175.275 176.600 0.135 0.000 0.941 125 E CA -0.631 55.811 56.400 0.071 0.000 0.784 125 E CB 0.888 30.672 29.700 0.140 0.000 1.115 125 E HN 0.656 nan 8.360 nan 0.000 0.399 126 C N 4.733 124.102 119.300 0.116 0.000 2.514 126 C HA 0.393 4.862 4.460 0.015 0.000 0.392 126 C C 0.076 174.964 174.990 -0.170 0.000 1.294 126 C CA -0.481 58.618 59.018 0.135 0.000 1.957 126 C CB -0.751 27.168 27.740 0.298 0.000 2.541 126 C HN 0.679 nan 8.230 nan 0.000 0.569 127 H N 0.314 119.465 119.070 0.135 0.000 2.908 127 H HA 0.420 4.985 4.556 0.015 0.000 0.350 127 H C 0.071 175.445 175.328 0.078 0.000 1.217 127 H CA -0.248 55.855 56.048 0.093 0.000 1.168 127 H CB 1.804 31.609 29.762 0.071 0.000 1.891 127 H HN 0.661 nan 8.280 nan 0.000 0.566 128 S N 0.200 116.023 115.700 0.205 0.000 2.580 128 S HA -0.019 4.460 4.470 0.015 0.000 0.266 128 S C 0.184 174.844 174.600 0.099 0.000 1.354 128 S CA -0.372 57.900 58.200 0.121 0.000 1.008 128 S CB 0.594 63.850 63.200 0.093 0.000 0.898 128 S HN 0.674 nan 8.310 nan 0.000 0.555 129 Q N -0.155 119.685 119.800 0.068 0.000 2.494 129 Q HA -0.110 4.239 4.340 0.015 0.000 0.272 129 Q C 1.006 177.032 176.000 0.043 0.000 1.145 129 Q CA 1.412 57.243 55.803 0.047 0.000 0.943 129 Q CB -2.172 26.588 28.738 0.036 0.000 1.338 129 Q HN 1.954 nan 8.270 nan 0.000 0.492 130 G N -0.674 108.160 108.800 0.056 0.000 2.175 130 G HA2 -0.426 3.543 3.960 0.015 0.000 0.265 130 G HA3 -0.426 3.543 3.960 0.015 0.000 0.265 130 G C 0.045 174.978 174.900 0.055 0.000 0.979 130 G CA 0.478 45.605 45.100 0.044 0.000 0.663 130 G HN 0.584 nan 8.290 nan 0.000 0.533 131 E N 0.033 120.285 120.200 0.086 0.000 2.465 131 E HA 0.294 4.653 4.350 0.015 0.000 0.260 131 E C 0.294 176.987 176.600 0.156 0.000 0.980 131 E CA -0.099 56.363 56.400 0.103 0.000 0.927 131 E CB 0.075 29.849 29.700 0.124 0.000 0.934 131 E HN 0.401 nan 8.360 nan 0.000 0.459 132 I N 5.711 126.355 120.570 0.124 0.000 2.428 132 I HA 0.242 4.421 4.170 0.015 0.000 0.279 132 I C 0.216 176.448 176.117 0.190 0.000 1.040 132 I CA -0.499 60.901 61.300 0.167 0.000 1.171 132 I CB 1.043 39.089 38.000 0.077 0.000 1.312 132 I HN 0.351 nan 8.210 nan 0.000 0.470 133 R N 5.139 125.781 120.500 0.236 0.000 2.296 133 R HA 0.288 4.637 4.340 0.015 0.000 0.323 133 R C -0.512 175.889 176.300 0.169 0.000 1.067 133 R CA -0.757 55.453 56.100 0.183 0.000 0.946 133 R CB 0.705 31.119 30.300 0.190 0.000 0.991 133 R HN 0.474 nan 8.270 nan 0.000 0.448 134 L N 5.443 126.740 121.223 0.123 0.000 2.455 134 L HA 0.041 4.390 4.340 0.015 0.000 0.272 134 L C -0.317 176.479 176.870 -0.124 0.000 1.174 134 L CA 0.387 55.195 54.840 -0.052 0.000 0.869 134 L CB 0.721 42.771 42.059 -0.015 0.000 1.130 134 L HN 0.695 nan 8.230 nan 0.000 0.474 135 L N 3.129 124.204 121.223 -0.246 0.000 2.985 135 L HA 0.456 4.805 4.340 0.015 0.000 0.177 135 L C 0.265 177.049 176.870 -0.143 0.000 1.387 135 L CA 0.682 55.433 54.840 -0.148 0.000 0.982 135 L CB -0.788 41.199 42.059 -0.120 0.000 1.376 135 L HN 0.831 nan 8.230 nan 0.000 0.603 136 Q N -1.281 118.419 119.800 -0.166 0.000 2.479 136 Q HA 0.417 4.766 4.340 0.015 0.000 0.276 136 Q C -1.756 174.182 176.000 -0.103 0.000 0.989 136 Q CA -0.303 55.436 55.803 -0.106 0.000 0.864 136 Q CB 2.022 30.728 28.738 -0.054 0.000 1.444 136 Q HN 0.216 nan 8.270 nan 0.000 0.388 137 S N 1.302 116.965 115.700 -0.062 0.000 2.578 137 S HA 0.482 4.961 4.470 0.015 0.000 0.301 137 S C -1.596 173.032 174.600 0.047 0.000 1.091 137 S CA -0.457 57.731 58.200 -0.021 0.000 1.032 137 S CB 0.876 64.064 63.200 -0.020 0.000 1.064 137 S HN 0.502 nan 8.310 nan 0.000 0.508 138 Y N 2.125 122.399 120.300 -0.043 0.000 2.328 138 Y HA 0.580 5.141 4.550 0.018 0.000 0.337 138 Y C -0.971 174.957 175.900 0.047 0.000 1.008 138 Y CA -0.604 57.485 58.100 -0.019 0.000 1.129 138 Y CB 0.583 39.009 38.460 -0.055 0.000 1.185 138 Y HN 0.332 nan 8.280 nan 0.000 0.476 139 V N 6.514 126.090 119.914 -0.564 0.000 2.384 139 V HA 0.151 4.280 4.120 0.015 0.000 0.287 139 V C -0.332 175.391 176.094 -0.618 0.000 1.020 139 V CA -1.000 61.060 62.300 -0.400 0.000 0.850 139 V CB 1.335 33.027 31.823 -0.218 0.000 0.987 139 V HN 0.801 nan 8.190 nan 0.000 0.436 140 D N 3.462 123.678 120.400 -0.307 0.000 2.423 140 D HA 0.316 4.965 4.640 0.015 0.000 0.238 140 D C 1.242 177.419 176.300 -0.205 0.000 1.142 140 D CA 0.685 54.561 54.000 -0.207 0.000 0.884 140 D CB 1.639 42.349 40.800 -0.151 0.000 1.199 140 D HN 0.654 nan 8.370 nan 0.000 0.438 141 A N 3.205 125.938 122.820 -0.145 0.000 1.940 141 A HA -0.145 4.184 4.320 0.015 0.000 0.219 141 A C 1.077 178.595 177.584 -0.109 0.000 1.176 141 A CA 1.295 53.264 52.037 -0.113 0.000 0.631 141 A CB -0.270 18.684 19.000 -0.077 0.000 0.814 141 A HN 0.674 nan 8.150 nan 0.000 0.446 142 D N -0.644 119.683 120.400 -0.121 0.000 2.316 142 D HA 0.507 5.156 4.640 0.015 0.000 0.245 142 D C 0.974 177.188 176.300 -0.145 0.000 1.171 142 D CA 0.419 54.345 54.000 -0.122 0.000 0.856 142 D CB 1.281 42.007 40.800 -0.124 0.000 1.090 142 D HN 0.127 nan 8.370 nan 0.000 0.476 143 A N 3.970 126.721 122.820 -0.114 0.000 2.125 143 A HA -0.132 4.197 4.320 0.015 0.000 0.219 143 A C 1.407 178.921 177.584 -0.116 0.000 1.156 143 A CA 0.943 52.914 52.037 -0.109 0.000 0.671 143 A CB 0.032 18.985 19.000 -0.077 0.000 0.794 143 A HN 0.535 nan 8.150 nan 0.000 0.459 144 D N -0.485 119.844 120.400 -0.117 0.000 2.350 144 D HA 0.075 4.723 4.640 0.015 0.000 0.213 144 D C 0.665 176.867 176.300 -0.163 0.000 1.031 144 D CA 0.215 54.147 54.000 -0.112 0.000 0.861 144 D CB -0.027 40.722 40.800 -0.084 0.000 0.926 144 D HN 0.543 nan 8.370 nan 0.000 0.520 145 E N 1.369 121.426 120.200 -0.238 0.000 2.413 145 E HA 0.028 4.387 4.350 0.015 0.000 0.263 145 E C -0.326 176.032 176.600 -0.404 0.000 1.015 145 E CA 0.012 56.188 56.400 -0.373 0.000 0.916 145 E CB 0.329 29.706 29.700 -0.539 0.000 0.947 145 E HN -0.189 nan 8.360 nan 0.000 0.440 146 N N 3.841 122.281 118.700 -0.434 0.000 2.504 146 N HA 0.200 4.949 4.740 0.015 0.000 0.280 146 N C -1.821 173.474 175.510 -0.357 0.000 1.052 146 N CA -0.549 52.322 53.050 -0.299 0.000 0.887 146 N CB 0.136 38.608 38.487 -0.025 0.000 1.323 146 N HN 0.236 nan 8.380 nan 0.000 0.509 147 F N 3.099 123.035 119.950 -0.024 0.000 2.443 147 F HA 0.252 4.789 4.527 0.017 0.000 0.353 147 F C 0.867 176.836 175.800 0.282 0.000 1.101 147 F CA -0.230 57.771 58.000 0.001 0.000 1.226 147 F CB 0.534 39.566 39.000 0.052 0.000 1.140 147 F HN 0.486 nan 8.300 nan 0.000 0.557 148 Y N -0.106 120.388 120.300 0.322 0.000 2.558 148 Y HA 0.165 4.724 4.550 0.015 0.000 0.273 148 Y C 1.243 177.323 175.900 0.299 0.000 1.100 148 Y CA 0.062 58.303 58.100 0.235 0.000 1.276 148 Y CB -0.080 38.378 38.460 -0.002 0.000 1.196 148 Y HN 0.479 nan 8.280 nan 0.000 0.527 149 T N 0.197 114.976 114.554 0.376 0.000 2.894 149 T HA 0.646 5.005 4.350 0.015 0.000 0.309 149 T C -1.280 173.478 174.700 0.097 0.000 1.208 149 T CA -0.494 61.750 62.100 0.239 0.000 1.016 149 T CB 0.867 69.866 68.868 0.219 0.000 1.192 149 T HN 0.223 nan 8.240 nan 0.000 0.491 150 C N 1.789 121.125 119.300 0.059 0.000 3.171 150 C HA 1.059 5.528 4.460 0.015 0.000 0.308 150 C C -0.730 174.265 174.990 0.009 0.000 1.334 150 C CA -0.498 58.498 59.018 -0.037 0.000 1.473 150 C CB 0.653 28.317 27.740 -0.128 0.000 1.866 150 C HN 1.322 nan 8.230 nan 0.000 0.465 151 A N 0.237 123.058 122.820 0.002 0.000 2.566 151 A HA 0.762 5.091 4.320 0.015 0.000 0.297 151 A C -1.783 175.963 177.584 0.269 0.000 1.059 151 A CA -0.327 51.833 52.037 0.205 0.000 0.691 151 A CB 0.580 19.738 19.000 0.264 0.000 1.282 151 A HN 0.960 nan 8.150 nan 0.000 0.401 152 W N 0.665 122.137 121.300 0.287 0.000 2.449 152 W HA 0.730 5.396 4.660 0.009 0.000 0.331 152 W C 0.783 177.311 176.519 0.014 0.000 1.119 152 W CA 0.333 57.796 57.345 0.197 0.000 1.240 152 W CB 2.241 31.833 29.460 0.221 0.000 1.251 152 W HN 0.846 nan 8.180 nan 0.000 0.576 153 T N 0.569 115.087 114.554 -0.059 0.000 2.618 153 T HA 0.588 4.947 4.350 0.015 0.000 0.293 153 T C -1.849 172.644 174.700 -0.344 0.000 1.093 153 T CA -0.568 61.152 62.100 -0.632 0.000 1.061 153 T CB 0.539 68.384 68.868 -1.705 0.000 1.498 153 T HN 0.260 nan 8.240 nan 0.000 0.494 154 Y N -0.261 119.773 120.300 -0.442 0.000 2.581 154 Y HA 0.677 5.229 4.550 0.004 0.000 0.345 154 Y C -0.478 175.332 175.900 -0.150 0.000 1.036 154 Y CA -1.414 56.558 58.100 -0.215 0.000 1.042 154 Y CB 0.743 39.072 38.460 -0.217 0.000 1.289 154 Y HN 0.473 nan 8.280 nan 0.000 0.471 155 D N 1.368 121.807 120.400 0.066 0.000 2.417 155 D HA 0.001 4.650 4.640 0.015 0.000 0.250 155 D C 0.989 177.339 176.300 0.082 0.000 1.166 155 D CA 0.758 54.777 54.000 0.031 0.000 0.881 155 D CB 1.459 42.296 40.800 0.061 0.000 1.164 155 D HN 0.816 nan 8.370 nan 0.000 0.467 156 S N 3.469 119.185 115.700 0.026 0.000 2.481 156 S HA -0.103 4.376 4.470 0.015 0.000 0.231 156 S C 1.188 175.828 174.600 0.066 0.000 0.996 156 S CA 0.402 58.646 58.200 0.073 0.000 0.942 156 S CB 0.118 63.334 63.200 0.027 0.000 0.768 156 S HN 0.482 nan 8.310 nan 0.000 0.520 157 N N 0.840 119.560 118.700 0.033 0.000 2.387 157 N HA 0.087 4.836 4.740 0.015 0.000 0.176 157 N C 1.375 176.866 175.510 -0.032 0.000 1.022 157 N CA 1.346 54.400 53.050 0.006 0.000 0.883 157 N CB -0.391 38.103 38.487 0.011 0.000 1.019 157 N HN 0.388 nan 8.380 nan 0.000 0.435 158 T N 0.082 114.599 114.554 -0.060 0.000 3.015 158 T HA 0.022 4.381 4.350 0.015 0.000 0.250 158 T C 1.185 175.657 174.700 -0.381 0.000 1.057 158 T CA 0.968 62.950 62.100 -0.196 0.000 1.066 158 T CB 0.045 68.848 68.868 -0.108 0.000 0.959 158 T HN 0.405 nan 8.240 nan 0.000 0.488 159 S N 0.285 115.885 115.700 -0.167 0.000 2.608 159 S HA -0.236 4.242 4.470 0.015 0.000 0.256 159 S C 0.046 174.595 174.600 -0.084 0.000 1.270 159 S CA 0.883 58.999 58.200 -0.139 0.000 1.465 159 S CB -2.060 61.016 63.200 -0.207 0.000 1.833 159 S HN 0.663 nan 8.310 nan 0.000 0.641 160 H N 3.890 123.012 119.070 0.087 0.000 2.928 160 H HA 0.426 4.992 4.556 0.015 0.000 0.338 160 H C -2.416 173.002 175.328 0.150 0.000 1.047 160 H CA -0.728 55.380 56.048 0.099 0.000 1.435 160 H CB -0.327 29.480 29.762 0.077 0.000 1.428 160 H HN 0.353 nan 8.280 nan 0.000 0.590 161 P HA 0.052 nan 4.420 nan 0.000 0.266 161 P C -0.165 177.318 177.300 0.304 0.000 1.195 161 P CA 0.272 63.586 63.100 0.358 0.000 0.768 161 P CB 0.614 32.565 31.700 0.417 0.000 0.838 162 L N 2.559 123.919 121.223 0.228 0.000 2.341 162 L HA 0.602 4.951 4.340 0.015 0.000 0.267 162 L C -0.633 176.242 176.870 0.007 0.000 1.009 162 L CA -1.032 53.857 54.840 0.082 0.000 0.819 162 L CB 1.788 43.845 42.059 -0.003 0.000 1.323 162 L HN 0.173 nan 8.230 nan 0.000 0.425 163 L N 2.166 123.278 121.223 -0.186 0.000 2.349 163 L HA 0.775 5.124 4.340 0.015 0.000 0.278 163 L C -0.358 176.368 176.870 -0.241 0.000 0.996 163 L CA -0.305 54.272 54.840 -0.439 0.000 0.825 163 L CB 1.416 42.992 42.059 -0.805 0.000 1.243 163 L HN 0.640 nan 8.230 nan 0.000 0.412 164 A N 5.091 127.865 122.820 -0.076 0.000 2.309 164 A HA 0.776 5.105 4.320 0.015 0.000 0.298 164 A C -0.651 176.824 177.584 -0.181 0.000 1.165 164 A CA -0.140 51.865 52.037 -0.054 0.000 0.821 164 A CB 0.842 19.901 19.000 0.098 0.000 1.102 164 A HN 1.051 nan 8.150 nan 0.000 0.500 165 V N -1.474 118.284 119.914 -0.259 0.000 3.040 165 V HA 1.034 5.163 4.120 0.015 0.000 0.312 165 V C -0.138 175.832 176.094 -0.207 0.000 1.115 165 V CA -0.274 61.827 62.300 -0.333 0.000 0.998 165 V CB 1.077 32.463 31.823 -0.728 0.000 1.042 165 V HN 2.187 nan 8.190 nan 0.000 0.433 166 A N 0.494 123.284 122.820 -0.051 0.000 2.566 166 A HA 1.052 5.381 4.320 0.015 0.000 0.290 166 A C -0.152 177.558 177.584 0.210 0.000 1.071 166 A CA 0.034 52.150 52.037 0.131 0.000 0.658 166 A CB 1.153 20.189 19.000 0.061 0.000 1.285 166 A HN 2.460 nan 8.150 nan 0.000 0.427 167 G N -0.936 107.889 108.800 0.041 0.000 2.562 167 G HA2 0.553 4.522 3.960 0.015 0.000 0.190 167 G HA3 0.553 4.522 3.960 0.015 0.000 0.190 167 G C 1.073 175.625 174.900 -0.580 0.000 1.196 167 G CA 1.123 45.944 45.100 -0.465 0.000 0.986 167 G HN 1.876 nan 8.290 nan 0.000 0.512 168 S N 0.039 115.211 115.700 -0.880 0.000 2.383 168 S HA -0.120 4.359 4.470 0.015 0.000 0.229 168 S C 1.974 176.450 174.600 -0.208 0.000 1.030 168 S CA 1.628 59.556 58.200 -0.452 0.000 1.002 168 S CB -0.293 62.732 63.200 -0.293 0.000 0.829 168 S HN 0.502 nan 8.310 nan 0.000 0.467 169 R N 1.233 121.615 120.500 -0.196 0.000 2.285 169 R HA 0.145 4.494 4.340 0.015 0.000 0.213 169 R C 1.589 177.872 176.300 -0.029 0.000 1.068 169 R CA 0.449 56.490 56.100 -0.099 0.000 1.004 169 R CB -0.737 29.502 30.300 -0.102 0.000 0.873 169 R HN 0.644 nan 8.270 nan 0.000 0.467 170 G N 1.315 110.106 108.800 -0.015 0.000 2.176 170 G HA2 -0.275 3.694 3.960 0.015 0.000 0.252 170 G HA3 -0.275 3.694 3.960 0.015 0.000 0.252 170 G C 0.019 174.980 174.900 0.102 0.000 1.024 170 G CA 0.020 45.166 45.100 0.075 0.000 0.755 170 G HN 0.264 nan 8.290 nan 0.000 0.507 171 I N 0.310 120.920 120.570 0.067 0.000 2.404 171 I HA 0.469 4.648 4.170 0.015 0.000 0.293 171 I C 0.522 176.676 176.117 0.063 0.000 0.992 171 I CA -1.128 60.215 61.300 0.070 0.000 1.149 171 I CB 1.662 39.693 38.000 0.051 0.000 1.315 171 I HN -0.042 nan 8.210 nan 0.000 0.446 172 I N 6.506 127.079 120.570 0.005 0.000 2.325 172 I HA 0.338 4.517 4.170 0.015 0.000 0.291 172 I C 0.145 176.241 176.117 -0.035 0.000 1.019 172 I CA -0.348 60.929 61.300 -0.038 0.000 1.302 172 I CB 0.516 38.430 38.000 -0.145 0.000 1.401 172 I HN 0.435 nan 8.210 nan 0.000 0.485 173 R N 6.488 126.938 120.500 -0.083 0.000 2.393 173 R HA 0.558 4.907 4.340 0.015 0.000 0.310 173 R C -0.944 175.245 176.300 -0.185 0.000 0.968 173 R CA -0.984 55.026 56.100 -0.150 0.000 0.867 173 R CB 2.013 32.180 30.300 -0.223 0.000 1.124 173 R HN 0.427 nan 8.270 nan 0.000 0.450 174 I N 5.153 125.625 120.570 -0.163 0.000 2.304 174 I HA 0.288 4.467 4.170 0.015 0.000 0.291 174 I C 0.036 176.038 176.117 -0.191 0.000 1.018 174 I CA -0.563 60.665 61.300 -0.120 0.000 1.260 174 I CB 0.920 38.897 38.000 -0.038 0.000 1.390 174 I HN 0.418 nan 8.210 nan 0.000 0.475 175 I N 5.744 126.178 120.570 -0.226 0.000 2.441 175 I HA 0.247 4.426 4.170 0.015 0.000 0.295 175 I C 0.426 176.452 176.117 -0.153 0.000 0.994 175 I CA -0.736 60.403 61.300 -0.269 0.000 1.144 175 I CB 1.518 39.294 38.000 -0.374 0.000 1.314 175 I HN 0.453 nan 8.210 nan 0.000 0.445 176 N N 9.008 127.646 118.700 -0.103 0.000 2.399 176 N HA 0.170 4.919 4.740 0.015 0.000 0.259 176 N C -1.746 173.751 175.510 -0.022 0.000 1.160 176 N CA -1.716 51.313 53.050 -0.035 0.000 0.946 176 N CB 1.324 39.799 38.487 -0.021 0.000 1.156 176 N HN 0.289 nan 8.380 nan 0.000 0.489 177 P HA -0.069 nan 4.420 nan 0.000 0.223 177 P C 1.551 178.890 177.300 0.066 0.000 1.151 177 P CA 0.795 63.929 63.100 0.058 0.000 0.787 177 P CB 0.597 32.442 31.700 0.242 0.000 0.788 178 I N 0.505 121.103 120.570 0.047 0.000 2.133 178 I HA -0.174 4.005 4.170 0.015 0.000 0.238 178 I C 2.329 178.450 176.117 0.006 0.000 1.074 178 I CA 2.407 63.718 61.300 0.019 0.000 1.342 178 I CB -1.126 36.862 38.000 -0.019 0.000 1.053 178 I HN 0.093 nan 8.210 nan 0.000 0.404 179 T N -2.986 111.569 114.554 0.000 0.000 3.044 179 T HA 0.106 4.465 4.350 0.015 0.000 0.250 179 T C 1.096 175.805 174.700 0.015 0.000 1.081 179 T CA -0.140 61.962 62.100 0.003 0.000 1.040 179 T CB 0.396 69.264 68.868 -0.000 0.000 0.962 179 T HN 0.186 nan 8.240 nan 0.000 0.506 180 M N 0.302 119.908 119.600 0.011 0.000 2.818 180 M HA -0.168 4.321 4.480 0.015 0.000 0.194 180 M C -0.321 176.013 176.300 0.057 0.000 0.586 180 M CA 0.522 55.839 55.300 0.028 0.000 0.664 180 M CB -2.852 29.788 32.600 0.066 0.000 2.418 180 M HN 0.573 nan 8.290 nan 0.000 0.517 181 Q N -0.449 119.360 119.800 0.015 0.000 2.352 181 Q HA 0.262 4.611 4.340 0.015 0.000 0.260 181 Q C 0.497 176.444 176.000 -0.087 0.000 0.976 181 Q CA -0.072 55.739 55.803 0.014 0.000 0.881 181 Q CB 1.601 30.341 28.738 0.003 0.000 1.235 181 Q HN 0.491 nan 8.270 nan 0.000 0.419 182 C N 5.193 124.435 119.300 -0.098 0.000 2.383 182 C HA 0.233 4.702 4.460 0.015 0.000 0.350 182 C C 1.623 176.554 174.990 -0.098 0.000 1.173 182 C CA -0.440 58.450 59.018 -0.215 0.000 1.645 182 C CB -1.680 25.926 27.740 -0.223 0.000 2.221 182 C HN 0.933 nan 8.230 nan 0.000 0.528 183 I N 4.145 124.653 120.570 -0.104 0.000 2.286 183 I HA -0.084 4.095 4.170 0.015 0.000 0.248 183 I C 1.309 177.374 176.117 -0.087 0.000 1.115 183 I CA 1.332 62.590 61.300 -0.070 0.000 1.392 183 I CB -0.363 37.602 38.000 -0.058 0.000 1.065 183 I HN 0.785 nan 8.210 nan 0.000 0.418 184 K N 0.216 120.539 120.400 -0.128 0.000 2.711 184 K HA 0.303 4.632 4.320 0.015 0.000 0.294 184 K C -1.264 175.176 176.600 -0.267 0.000 1.037 184 K CA -0.914 55.247 56.287 -0.211 0.000 0.858 184 K CB 1.409 33.718 32.500 -0.317 0.000 1.521 184 K HN 0.070 nan 8.250 nan 0.000 0.386 185 H N -0.886 117.886 119.070 -0.496 0.000 2.980 185 H HA 0.499 5.065 4.556 0.016 0.000 0.367 185 H C -1.683 173.209 175.328 -0.727 0.000 1.206 185 H CA -0.798 54.949 56.048 -0.502 0.000 1.126 185 H CB 1.229 30.847 29.762 -0.240 0.000 1.838 185 H HN 0.596 nan 8.280 nan 0.000 0.552 186 Y N 0.283 120.435 120.300 -0.246 0.000 2.391 186 Y HA 0.477 5.033 4.550 0.010 0.000 0.341 186 Y C -0.197 175.547 175.900 -0.260 0.000 0.965 186 Y CA -0.911 56.922 58.100 -0.445 0.000 1.067 186 Y CB 2.342 40.165 38.460 -1.063 0.000 1.199 186 Y HN 0.397 nan 8.280 nan 0.000 0.450 187 V N 1.831 121.773 119.914 0.047 0.000 2.715 187 V HA 0.854 4.983 4.120 0.015 0.000 0.310 187 V C 0.296 176.535 176.094 0.241 0.000 1.054 187 V CA 0.212 62.590 62.300 0.130 0.000 0.928 187 V CB 1.570 33.474 31.823 0.135 0.000 1.007 187 V HN 1.046 nan 8.190 nan 0.000 0.437 188 G N 0.514 109.454 108.800 0.234 0.000 4.227 188 G HA2 -0.059 3.910 3.960 0.015 0.000 0.200 188 G HA3 -0.059 3.910 3.960 0.015 0.000 0.200 188 G C 0.856 175.836 174.900 0.133 0.000 0.920 188 G CA -0.093 45.133 45.100 0.209 0.000 0.953 188 G HN 0.586 nan 8.290 nan 0.000 0.323 189 H N 1.489 120.687 119.070 0.212 0.000 2.460 189 H HA -0.083 4.482 4.556 0.015 0.000 0.297 189 H C 2.721 178.093 175.328 0.073 0.000 1.103 189 H CA 2.067 58.190 56.048 0.124 0.000 1.292 189 H CB -0.503 29.340 29.762 0.135 0.000 1.376 189 H HN 0.750 nan 8.280 nan 0.000 0.531 190 G N 0.763 109.674 108.800 0.185 0.000 2.524 190 G HA2 -0.364 3.605 3.960 0.015 0.000 0.252 190 G HA3 -0.364 3.605 3.960 0.015 0.000 0.252 190 G C 0.547 175.496 174.900 0.082 0.000 0.990 190 G CA 1.180 46.345 45.100 0.109 0.000 0.653 190 G HN 0.445 nan 8.290 nan 0.000 0.576 191 N N 0.560 119.320 118.700 0.101 0.000 2.432 191 N HA 0.588 5.337 4.740 0.015 0.000 0.292 191 N C 0.316 175.844 175.510 0.031 0.000 1.193 191 N CA -0.007 53.072 53.050 0.047 0.000 0.878 191 N CB 1.391 39.896 38.487 0.029 0.000 1.252 191 N HN 0.514 nan 8.380 nan 0.000 0.520 192 A N 0.913 123.739 122.820 0.009 0.000 2.587 192 A HA 0.087 4.416 4.320 0.015 0.000 0.235 192 A C 0.371 177.952 177.584 -0.005 0.000 1.044 192 A CA 0.262 52.300 52.037 0.002 0.000 0.754 192 A CB -0.587 18.471 19.000 0.097 0.000 0.968 192 A HN 0.605 nan 8.150 nan 0.000 0.509 193 I N 2.935 123.506 120.570 0.002 0.000 2.312 193 I HA 0.093 4.272 4.170 0.015 0.000 0.291 193 I C 0.849 177.065 176.117 0.163 0.000 1.031 193 I CA 0.030 61.344 61.300 0.023 0.000 1.293 193 I CB 0.961 38.999 38.000 0.064 0.000 1.403 193 I HN 0.848 nan 8.210 nan 0.000 0.484 194 N N 4.030 122.823 118.700 0.155 0.000 2.395 194 N HA 0.043 4.792 4.740 0.015 0.000 0.175 194 N C 0.088 175.755 175.510 0.262 0.000 1.029 194 N CA 0.328 53.544 53.050 0.278 0.000 0.897 194 N CB 0.488 39.111 38.487 0.226 0.000 0.991 194 N HN 0.588 nan 8.380 nan 0.000 0.441 195 E N -0.036 120.245 120.200 0.135 0.000 2.392 195 E HA 0.414 4.773 4.350 0.015 0.000 0.279 195 E C -1.849 174.784 176.600 0.055 0.000 0.964 195 E CA -0.519 55.936 56.400 0.092 0.000 0.777 195 E CB 1.516 31.236 29.700 0.033 0.000 1.249 195 E HN -0.090 nan 8.360 nan 0.000 0.449 196 L N 2.714 123.958 121.223 0.035 0.000 2.362 196 L HA 0.660 5.009 4.340 0.015 0.000 0.271 196 L C -0.682 176.181 176.870 -0.012 0.000 1.002 196 L CA -0.958 53.869 54.840 -0.021 0.000 0.818 196 L CB 1.733 43.748 42.059 -0.074 0.000 1.298 196 L HN 0.306 nan 8.230 nan 0.000 0.420 197 K N 2.517 122.902 120.400 -0.025 0.000 2.501 197 K HA 0.505 4.834 4.320 0.015 0.000 0.252 197 K C -1.410 175.280 176.600 0.152 0.000 0.934 197 K CA -0.580 55.780 56.287 0.120 0.000 0.797 197 K CB 2.737 35.366 32.500 0.215 0.000 1.270 197 K HN 0.194 nan 8.250 nan 0.000 0.431 198 F N 1.430 121.556 119.950 0.293 0.000 2.385 198 F HA 0.194 4.732 4.527 0.018 0.000 0.336 198 F C 1.466 177.285 175.800 0.031 0.000 1.100 198 F CA -0.366 57.764 58.000 0.218 0.000 1.116 198 F CB 0.663 39.749 39.000 0.143 0.000 1.166 198 F HN 0.400 nan 8.300 nan 0.000 0.511 199 H N 5.454 124.400 119.070 -0.205 0.000 2.972 199 H HA 0.007 4.573 4.556 0.017 0.000 0.343 199 H C -1.614 173.542 175.328 -0.286 0.000 1.054 199 H CA -0.763 54.766 56.048 -0.865 0.000 1.412 199 H CB 1.421 30.887 29.762 -0.495 0.000 1.385 199 H HN 0.334 nan 8.280 nan 0.000 0.600 200 P HA -0.008 nan 4.420 nan 0.000 0.231 200 P C 0.825 178.206 177.300 0.135 0.000 1.168 200 P CA 0.765 63.858 63.100 -0.011 0.000 0.779 200 P CB 0.615 32.261 31.700 -0.089 0.000 0.844 201 R N -0.843 119.838 120.500 0.301 0.000 2.344 201 R HA 0.170 4.519 4.340 0.015 0.000 0.209 201 R C 0.159 176.556 176.300 0.162 0.000 0.886 201 R CA 0.271 56.521 56.100 0.250 0.000 1.040 201 R CB 0.240 30.686 30.300 0.243 0.000 1.114 201 R HN 0.144 nan 8.270 nan 0.000 0.547 202 D N 1.570 122.042 120.400 0.120 0.000 2.473 202 D HA 0.177 4.826 4.640 0.015 0.000 0.253 202 D C -1.890 174.383 176.300 -0.044 0.000 1.233 202 D CA -2.181 51.779 54.000 -0.066 0.000 0.908 202 D CB 2.217 42.852 40.800 -0.275 0.000 1.170 202 D HN -0.153 nan 8.370 nan 0.000 0.558 203 P HA -0.053 nan 4.420 nan 0.000 0.230 203 P C 0.194 177.367 177.300 -0.212 0.000 1.158 203 P CA 0.640 63.487 63.100 -0.423 0.000 0.769 203 P CB 0.358 31.413 31.700 -1.076 0.000 0.807 204 N N -0.658 118.029 118.700 -0.021 0.000 2.412 204 N HA 0.092 4.841 4.740 0.015 0.000 0.184 204 N C 0.373 175.980 175.510 0.162 0.000 1.101 204 N CA -0.016 53.088 53.050 0.089 0.000 0.881 204 N CB -0.082 38.461 38.487 0.094 0.000 0.969 204 N HN 0.148 nan 8.380 nan 0.000 0.459 205 L N 1.963 123.298 121.223 0.188 0.000 2.255 205 L HA 0.359 4.707 4.340 0.015 0.000 0.289 205 L C -0.948 176.088 176.870 0.276 0.000 1.046 205 L CA -0.672 54.275 54.840 0.179 0.000 0.816 205 L CB 0.820 42.937 42.059 0.097 0.000 1.197 205 L HN 0.100 nan 8.230 nan 0.000 0.427 206 L N 5.071 126.385 121.223 0.151 0.000 2.313 206 L HA 0.548 4.897 4.340 0.015 0.000 0.283 206 L C -0.975 175.974 176.870 0.132 0.000 1.013 206 L CA -0.380 54.407 54.840 -0.088 0.000 0.816 206 L CB 1.706 43.540 42.059 -0.375 0.000 1.236 206 L HN 0.415 nan 8.230 nan 0.000 0.419 207 L N 4.906 126.191 121.223 0.104 0.000 2.282 207 L HA 0.722 5.071 4.340 0.015 0.000 0.288 207 L C -0.328 176.596 176.870 0.090 0.000 1.033 207 L CA 0.256 55.153 54.840 0.095 0.000 0.807 207 L CB 1.531 43.532 42.059 -0.097 0.000 1.209 207 L HN 0.830 nan 8.230 nan 0.000 0.423 208 S N 4.404 120.238 115.700 0.224 0.000 2.482 208 S HA 0.818 5.297 4.470 0.015 0.000 0.303 208 S C -0.525 174.197 174.600 0.204 0.000 1.091 208 S CA -0.563 57.792 58.200 0.259 0.000 1.057 208 S CB 1.633 65.127 63.200 0.490 0.000 1.031 208 S HN 0.844 nan 8.310 nan 0.000 0.485 209 V N -0.094 119.847 119.914 0.046 0.000 2.555 209 V HA 0.925 5.054 4.120 0.015 0.000 0.302 209 V C -0.246 175.731 176.094 -0.194 0.000 1.038 209 V CA -0.407 61.860 62.300 -0.055 0.000 0.887 209 V CB 1.261 33.054 31.823 -0.051 0.000 0.991 209 V HN 1.010 nan 8.190 nan 0.000 0.434 210 S N 2.612 118.136 115.700 -0.294 0.000 2.568 210 S HA 0.443 4.922 4.470 0.015 0.000 0.293 210 S C 0.651 175.176 174.600 -0.126 0.000 1.089 210 S CA -0.350 57.635 58.200 -0.358 0.000 0.945 210 S CB 2.030 64.717 63.200 -0.855 0.000 1.077 210 S HN 1.112 nan 8.310 nan 0.000 0.485 211 K N 1.204 121.564 120.400 -0.067 0.000 2.360 211 K HA -0.109 4.220 4.320 0.015 0.000 0.201 211 K C 0.686 177.315 176.600 0.049 0.000 1.046 211 K CA 2.007 58.297 56.287 0.005 0.000 0.945 211 K CB -0.219 32.294 32.500 0.022 0.000 0.750 211 K HN 0.693 nan 8.250 nan 0.000 0.464 212 D N -0.807 119.584 120.400 -0.015 0.000 2.336 212 D HA -0.117 4.532 4.640 0.015 0.000 0.229 212 D C -0.347 175.911 176.300 -0.069 0.000 1.061 212 D CA 0.432 54.377 54.000 -0.092 0.000 0.875 212 D CB -0.506 40.280 40.800 -0.023 0.000 0.904 212 D HN 0.588 nan 8.370 nan 0.000 0.525 213 H N -2.847 116.211 119.070 -0.019 0.000 3.636 213 H HA -0.114 4.451 4.556 0.015 0.000 0.179 213 H C 0.219 175.591 175.328 0.074 0.000 0.968 213 H CA 0.114 56.175 56.048 0.021 0.000 1.220 213 H CB -1.570 28.216 29.762 0.040 0.000 1.023 213 H HN 0.405 nan 8.280 nan 0.000 0.366 214 A N 0.808 123.727 122.820 0.165 0.000 2.354 214 A HA 0.730 5.059 4.320 0.015 0.000 0.321 214 A C -0.430 177.241 177.584 0.144 0.000 1.125 214 A CA -0.648 51.482 52.037 0.155 0.000 0.799 214 A CB 1.394 20.486 19.000 0.153 0.000 1.293 214 A HN 0.091 nan 8.150 nan 0.000 0.452 215 L N 1.176 122.460 121.223 0.101 0.000 2.330 215 L HA 0.705 5.054 4.340 0.015 0.000 0.271 215 L C 0.430 177.418 176.870 0.196 0.000 1.013 215 L CA -0.339 54.569 54.840 0.113 0.000 0.816 215 L CB 1.542 43.526 42.059 -0.126 0.000 1.287 215 L HN 0.836 nan 8.230 nan 0.000 0.435 216 R N 1.992 122.597 120.500 0.175 0.000 2.725 216 R HA 0.734 5.083 4.340 0.015 0.000 0.277 216 R C -1.685 174.539 176.300 -0.126 0.000 0.987 216 R CA -0.912 55.119 56.100 -0.115 0.000 0.901 216 R CB 1.982 31.939 30.300 -0.573 0.000 1.207 216 R HN 0.419 nan 8.270 nan 0.000 0.463 217 L N 2.181 123.285 121.223 -0.198 0.000 2.287 217 L HA 0.531 4.880 4.340 0.015 0.000 0.287 217 L C -1.617 175.077 176.870 -0.293 0.000 1.022 217 L CA -0.385 54.427 54.840 -0.046 0.000 0.814 217 L CB 0.838 43.019 42.059 0.205 0.000 1.217 217 L HN 0.635 nan 8.230 nan 0.000 0.420 218 W N 3.646 124.870 121.300 -0.126 0.000 2.627 218 W HA 0.474 5.142 4.660 0.013 0.000 0.339 218 W C 0.077 176.447 176.519 -0.248 0.000 1.058 218 W CA -0.523 56.660 57.345 -0.270 0.000 1.223 218 W CB 0.991 30.173 29.460 -0.464 0.000 1.389 218 W HN 0.466 nan 8.180 nan 0.000 0.541 219 N N 3.980 122.626 118.700 -0.090 0.000 2.485 219 N HA 0.148 4.897 4.740 0.015 0.000 0.243 219 N C 0.188 175.617 175.510 -0.135 0.000 0.987 219 N CA -0.414 52.523 53.050 -0.189 0.000 0.940 219 N CB 0.694 38.928 38.487 -0.422 0.000 1.122 219 N HN 0.630 nan 8.380 nan 0.000 0.509 220 I N 0.876 121.419 120.570 -0.044 0.000 3.749 220 I HA 0.147 4.326 4.170 0.015 0.000 0.314 220 I C 1.333 177.504 176.117 0.090 0.000 1.267 220 I CA 0.071 61.409 61.300 0.063 0.000 1.169 220 I CB 0.300 38.392 38.000 0.154 0.000 1.009 220 I HN 0.362 nan 8.210 nan 0.000 0.444 221 Q N 2.317 122.128 119.800 0.018 0.000 2.107 221 Q HA -0.069 4.279 4.340 0.015 0.000 0.195 221 Q C 1.976 177.996 176.000 0.032 0.000 0.964 221 Q CA 2.493 58.324 55.803 0.048 0.000 0.833 221 Q CB -0.180 28.627 28.738 0.115 0.000 0.910 221 Q HN 0.587 nan 8.270 nan 0.000 0.465 222 T N -2.571 111.958 114.554 -0.041 0.000 3.122 222 T HA 0.191 4.550 4.350 0.015 0.000 0.250 222 T C -0.467 174.249 174.700 0.026 0.000 1.067 222 T CA 0.237 62.330 62.100 -0.013 0.000 0.966 222 T CB 0.008 68.833 68.868 -0.072 0.000 1.002 222 T HN 0.323 nan 8.240 nan 0.000 0.542 223 D N 2.042 122.483 120.400 0.068 0.000 2.723 223 D HA -0.123 4.526 4.640 0.015 0.000 0.236 223 D C -0.107 176.265 176.300 0.120 0.000 1.138 223 D CA 1.462 55.602 54.000 0.234 0.000 0.676 223 D CB -1.998 38.958 40.800 0.260 0.000 1.069 223 D HN 0.771 nan 8.370 nan 0.000 0.430 224 T N -2.188 112.311 114.554 -0.093 0.000 2.855 224 T HA 0.547 4.906 4.350 0.015 0.000 0.281 224 T C 0.156 174.758 174.700 -0.164 0.000 1.007 224 T CA -1.146 60.795 62.100 -0.266 0.000 1.009 224 T CB 2.525 70.874 68.868 -0.865 0.000 0.983 224 T HN 0.088 nan 8.240 nan 0.000 0.455 225 L N 4.716 125.852 121.223 -0.144 0.000 2.342 225 L HA 0.318 4.667 4.340 0.015 0.000 0.285 225 L C 1.015 177.763 176.870 -0.202 0.000 1.095 225 L CA 0.024 54.614 54.840 -0.416 0.000 0.843 225 L CB -0.081 41.612 42.059 -0.608 0.000 1.201 225 L HN 0.700 nan 8.230 nan 0.000 0.445 226 V N 4.582 124.363 119.914 -0.222 0.000 2.379 226 V HA 0.205 4.334 4.120 0.015 0.000 0.245 226 V C 1.058 177.060 176.094 -0.152 0.000 1.044 226 V CA 1.247 63.523 62.300 -0.039 0.000 1.036 226 V CB -1.120 30.667 31.823 -0.059 0.000 0.664 226 V HN 0.931 nan 8.190 nan 0.000 0.453 227 A N -1.013 121.603 122.820 -0.339 0.000 2.599 227 A HA 0.725 5.054 4.320 0.015 0.000 0.294 227 A C -1.459 175.749 177.584 -0.628 0.000 1.055 227 A CA -0.528 51.203 52.037 -0.511 0.000 0.683 227 A CB 1.100 19.698 19.000 -0.670 0.000 1.278 227 A HN 0.119 nan 8.150 nan 0.000 0.412 228 I N 0.783 120.968 120.570 -0.641 0.000 2.433 228 I HA 0.477 4.656 4.170 0.015 0.000 0.292 228 I C -1.351 174.401 176.117 -0.608 0.000 1.001 228 I CA -0.290 60.723 61.300 -0.479 0.000 1.119 228 I CB 1.644 39.464 38.000 -0.300 0.000 1.289 228 I HN 0.524 nan 8.210 nan 0.000 0.438 229 F N 4.676 124.406 119.950 -0.366 0.000 2.332 229 F HA 0.699 5.234 4.527 0.013 0.000 0.368 229 F C 0.786 176.327 175.800 -0.433 0.000 1.110 229 F CA -0.238 57.358 58.000 -0.674 0.000 1.087 229 F CB 1.390 39.540 39.000 -1.416 0.000 1.235 229 F HN 0.550 nan 8.300 nan 0.000 0.470 230 G N 0.661 109.485 108.800 0.040 0.000 2.827 230 G HA2 0.641 4.610 3.960 0.015 0.000 0.202 230 G HA3 0.641 4.610 3.960 0.015 0.000 0.202 230 G C -0.280 174.662 174.900 0.070 0.000 1.185 230 G CA -0.208 44.967 45.100 0.124 0.000 0.920 230 G HN 1.048 nan 8.290 nan 0.000 0.550 231 G N -2.240 106.408 108.800 -0.253 0.000 2.746 231 G HA2 0.203 4.172 3.960 0.015 0.000 0.685 231 G HA3 0.203 4.172 3.960 0.015 0.000 0.685 231 G C 0.985 175.702 174.900 -0.306 0.000 1.350 231 G CA 0.437 45.131 45.100 -0.676 0.000 0.837 231 G HN 1.975 nan 8.290 nan 0.000 0.564 232 V N -2.759 116.979 119.914 -0.294 0.000 2.626 232 V HA 0.044 4.173 4.120 0.015 0.000 0.252 232 V C 2.021 178.042 176.094 -0.121 0.000 1.067 232 V CA 2.520 64.735 62.300 -0.142 0.000 1.081 232 V CB -0.333 31.435 31.823 -0.092 0.000 0.686 232 V HN 0.648 nan 8.190 nan 0.000 0.468 233 E N 1.513 121.598 120.200 -0.191 0.000 2.481 233 E HA 0.204 4.563 4.350 0.015 0.000 0.195 233 E C 1.402 177.934 176.600 -0.114 0.000 1.047 233 E CA 0.710 57.027 56.400 -0.139 0.000 0.867 233 E CB 0.085 29.730 29.700 -0.091 0.000 0.858 233 E HN 0.726 nan 8.360 nan 0.000 0.513 234 G N 0.121 108.916 108.800 -0.009 0.000 2.494 234 G HA2 0.040 4.009 3.960 0.015 0.000 0.270 234 G HA3 0.040 4.009 3.960 0.015 0.000 0.270 234 G C 0.033 174.954 174.900 0.035 0.000 1.423 234 G CA -0.533 44.678 45.100 0.186 0.000 1.055 234 G HN 0.126 nan 8.290 nan 0.000 0.536 235 H N -0.538 118.651 119.070 0.199 0.000 2.871 235 H HA 0.126 4.690 4.556 0.015 0.000 0.355 235 H C 0.586 175.873 175.328 -0.069 0.000 1.092 235 H CA 0.685 56.762 56.048 0.049 0.000 1.420 235 H CB 1.150 30.945 29.762 0.054 0.000 1.400 235 H HN 0.321 nan 8.280 nan 0.000 0.604 236 R N 0.925 121.375 120.500 -0.084 0.000 2.507 236 R HA 0.115 4.464 4.340 0.015 0.000 0.298 236 R C -0.342 175.562 176.300 -0.660 0.000 0.999 236 R CA 0.003 55.953 56.100 -0.250 0.000 1.082 236 R CB 0.602 30.823 30.300 -0.131 0.000 1.246 236 R HN 0.570 nan 8.270 nan 0.000 0.553 237 D N -0.437 119.443 120.400 -0.867 0.000 2.792 237 D HA 0.041 4.690 4.640 0.015 0.000 0.335 237 D C -1.130 174.865 176.300 -0.507 0.000 1.353 237 D CA -0.650 52.854 54.000 -0.827 0.000 0.839 237 D CB 1.031 41.593 40.800 -0.398 0.000 1.396 237 D HN -0.093 nan 8.370 nan 0.000 0.479 238 E N 0.362 120.396 120.200 -0.277 0.000 2.529 238 E HA 0.175 4.534 4.350 0.015 0.000 0.259 238 E C -0.154 176.303 176.600 -0.238 0.000 0.966 238 E CA 0.127 56.436 56.400 -0.152 0.000 0.937 238 E CB 0.803 30.377 29.700 -0.210 0.000 0.923 238 E HN 0.098 nan 8.360 nan 0.000 0.468 239 V N 5.265 125.069 119.914 -0.185 0.000 2.488 239 V HA 0.005 4.134 4.120 0.015 0.000 0.277 239 V C 1.156 177.148 176.094 -0.169 0.000 1.046 239 V CA 0.111 62.236 62.300 -0.290 0.000 0.986 239 V CB 0.789 32.474 31.823 -0.232 0.000 0.989 239 V HN 0.657 nan 8.190 nan 0.000 0.475 240 L N 2.872 123.999 121.223 -0.161 0.000 2.537 240 L HA 0.312 4.661 4.340 0.015 0.000 0.224 240 L C 0.964 177.817 176.870 -0.028 0.000 1.065 240 L CA 0.654 55.474 54.840 -0.033 0.000 0.860 240 L CB 0.681 42.728 42.059 -0.021 0.000 1.086 240 L HN 0.718 nan 8.230 nan 0.000 0.482 241 S N -1.097 114.559 115.700 -0.074 0.000 2.625 241 S HA 0.854 5.333 4.470 0.015 0.000 0.271 241 S C -1.776 172.797 174.600 -0.044 0.000 1.161 241 S CA -0.018 58.142 58.200 -0.068 0.000 0.820 241 S CB 2.075 65.213 63.200 -0.103 0.000 1.137 241 S HN 0.125 nan 8.310 nan 0.000 0.470 242 A N 1.636 124.437 122.820 -0.032 0.000 2.597 242 A HA 0.705 5.034 4.320 0.015 0.000 0.292 242 A C -2.068 175.519 177.584 0.005 0.000 1.057 242 A CA -0.492 51.538 52.037 -0.011 0.000 0.674 242 A CB 1.733 20.695 19.000 -0.064 0.000 1.278 242 A HN 0.759 nan 8.150 nan 0.000 0.416 243 D N -0.599 119.845 120.400 0.073 0.000 2.947 243 D HA 0.581 5.230 4.640 0.015 0.000 0.224 243 D C -1.551 174.946 176.300 0.328 0.000 1.230 243 D CA -0.088 54.033 54.000 0.203 0.000 0.871 243 D CB 0.942 41.904 40.800 0.271 0.000 1.671 243 D HN 0.370 nan 8.370 nan 0.000 0.507 244 Y N 1.585 122.013 120.300 0.213 0.000 2.301 244 Y HA 0.198 4.758 4.550 0.016 0.000 0.328 244 Y C 1.233 177.070 175.900 -0.104 0.000 1.242 244 Y CA -0.308 57.824 58.100 0.054 0.000 1.323 244 Y CB 0.629 39.035 38.460 -0.090 0.000 1.266 244 Y HN 0.389 nan 8.280 nan 0.000 0.527 245 D N 0.889 120.999 120.400 -0.483 0.000 2.414 245 D HA -0.060 4.589 4.640 0.015 0.000 0.259 245 D C 1.224 177.332 176.300 -0.320 0.000 1.269 245 D CA -0.406 53.083 54.000 -0.852 0.000 1.028 245 D CB 0.394 40.377 40.800 -1.362 0.000 1.093 245 D HN 0.510 nan 8.370 nan 0.000 0.545 246 L N -0.846 120.223 121.223 -0.257 0.000 1.997 246 L HA -0.179 4.170 4.340 0.015 0.000 0.216 246 L C 1.786 178.574 176.870 -0.136 0.000 1.074 246 L CA 1.853 56.611 54.840 -0.138 0.000 0.763 246 L CB -0.522 41.476 42.059 -0.102 0.000 0.890 246 L HN 0.515 nan 8.230 nan 0.000 0.434 247 L N -1.056 120.075 121.223 -0.152 0.000 2.700 247 L HA 0.355 4.704 4.340 0.015 0.000 0.234 247 L C 1.275 178.056 176.870 -0.147 0.000 1.156 247 L CA 0.280 55.061 54.840 -0.098 0.000 0.946 247 L CB -0.595 41.435 42.059 -0.048 0.000 1.216 247 L HN 0.458 nan 8.230 nan 0.000 0.493 248 G N 0.890 109.518 108.800 -0.287 0.000 2.249 248 G HA2 -0.291 3.678 3.960 0.015 0.000 0.273 248 G HA3 -0.291 3.678 3.960 0.015 0.000 0.273 248 G C 0.641 175.523 174.900 -0.030 0.000 1.036 248 G CA 0.583 45.427 45.100 -0.427 0.000 0.824 248 G HN 0.556 nan 8.290 nan 0.000 0.504 249 E N -0.390 119.784 120.200 -0.043 0.000 2.299 249 E HA 0.069 4.428 4.350 0.015 0.000 0.193 249 E C 1.302 177.923 176.600 0.035 0.000 0.998 249 E CA 1.279 57.690 56.400 0.018 0.000 0.851 249 E CB 0.105 29.782 29.700 -0.038 0.000 0.795 249 E HN 0.845 nan 8.360 nan 0.000 0.492 250 K N -0.192 120.190 120.400 -0.029 0.000 2.579 250 K HA 0.483 4.811 4.320 0.015 0.000 0.284 250 K C -1.316 175.323 176.600 0.065 0.000 0.990 250 K CA -0.707 55.605 56.287 0.042 0.000 0.880 250 K CB 1.409 33.919 32.500 0.018 0.000 1.488 250 K HN -0.166 nan 8.250 nan 0.000 0.425 251 I N 1.350 122.039 120.570 0.197 0.000 2.509 251 I HA 0.345 4.524 4.170 0.015 0.000 0.293 251 I C -0.966 175.447 176.117 0.494 0.000 1.020 251 I CA -1.147 60.290 61.300 0.227 0.000 1.088 251 I CB 2.103 40.031 38.000 -0.120 0.000 1.267 251 I HN 0.630 nan 8.210 nan 0.000 0.430 252 M N 6.109 126.048 119.600 0.564 0.000 2.268 252 M HA 0.439 4.928 4.480 0.015 0.000 0.344 252 M C -0.302 176.131 176.300 0.221 0.000 1.106 252 M CA -0.078 55.383 55.300 0.269 0.000 1.010 252 M CB 1.313 33.771 32.600 -0.236 0.000 1.649 252 M HN 0.616 nan 8.290 nan 0.000 0.443 253 S N 3.970 119.864 115.700 0.324 0.000 2.648 253 S HA 0.979 5.458 4.470 0.015 0.000 0.305 253 S C -0.623 174.163 174.600 0.310 0.000 1.094 253 S CA -0.544 57.841 58.200 0.307 0.000 0.983 253 S CB 1.221 64.713 63.200 0.488 0.000 1.101 253 S HN 1.243 nan 8.310 nan 0.000 0.514 254 C N -1.146 118.219 119.300 0.109 0.000 3.285 254 C HA 1.036 5.505 4.460 0.015 0.000 0.325 254 C C 0.296 175.174 174.990 -0.186 0.000 1.304 254 C CA 0.154 59.224 59.018 0.087 0.000 1.319 254 C CB 0.840 28.646 27.740 0.110 0.000 1.640 254 C HN 1.508 nan 8.230 nan 0.000 0.477 255 G N 0.466 109.179 108.800 -0.144 0.000 2.677 255 G HA2 0.457 4.426 3.960 0.015 0.000 0.283 255 G HA3 0.457 4.426 3.960 0.015 0.000 0.283 255 G C -0.110 174.691 174.900 -0.165 0.000 1.221 255 G CA -0.365 44.591 45.100 -0.240 0.000 0.851 255 G HN 0.763 nan 8.290 nan 0.000 0.504 256 M N 1.052 120.451 119.600 -0.336 0.000 2.557 256 M HA 0.055 4.544 4.480 0.015 0.000 0.259 256 M C 1.578 177.842 176.300 -0.060 0.000 1.086 256 M CA 1.267 56.280 55.300 -0.479 0.000 1.096 256 M CB -0.099 31.945 32.600 -0.925 0.000 1.424 256 M HN 0.587 nan 8.290 nan 0.000 0.488 257 D N -1.521 118.863 120.400 -0.027 0.000 2.324 257 D HA -0.108 4.541 4.640 0.015 0.000 0.235 257 D C 0.309 176.685 176.300 0.126 0.000 1.095 257 D CA 0.395 54.394 54.000 -0.002 0.000 0.871 257 D CB -0.797 39.979 40.800 -0.040 0.000 0.906 257 D HN 0.550 nan 8.370 nan 0.000 0.522 258 H N -1.906 117.182 119.070 0.030 0.000 3.882 258 H HA -0.192 4.373 4.556 0.015 0.000 0.165 258 H C 0.075 175.423 175.328 0.034 0.000 0.896 258 H CA 0.693 56.768 56.048 0.044 0.000 1.243 258 H CB -1.687 28.086 29.762 0.018 0.000 0.958 258 H HN 0.423 nan 8.280 nan 0.000 0.400 259 S N 0.748 116.548 115.700 0.167 0.000 2.654 259 S HA 0.686 5.165 4.470 0.015 0.000 0.283 259 S C -0.175 174.534 174.600 0.182 0.000 1.180 259 S CA -0.961 57.293 58.200 0.090 0.000 1.021 259 S CB 2.620 65.812 63.200 -0.014 0.000 1.018 259 S HN 0.243 nan 8.310 nan 0.000 0.532 260 L N 1.570 122.860 121.223 0.112 0.000 2.333 260 L HA 0.589 4.938 4.340 0.015 0.000 0.280 260 L C -0.225 176.727 176.870 0.137 0.000 1.004 260 L CA -0.307 54.668 54.840 0.225 0.000 0.820 260 L CB 1.848 44.102 42.059 0.326 0.000 1.247 260 L HN 0.730 nan 8.230 nan 0.000 0.416 261 K N 3.224 123.700 120.400 0.127 0.000 2.316 261 K HA 0.630 4.959 4.320 0.015 0.000 0.251 261 K C -1.413 175.145 176.600 -0.070 0.000 0.934 261 K CA -0.899 55.315 56.287 -0.122 0.000 0.802 261 K CB 2.780 34.999 32.500 -0.469 0.000 1.171 261 K HN 0.238 nan 8.250 nan 0.000 0.426 262 L N 2.496 123.656 121.223 -0.105 0.000 2.307 262 L HA 0.503 4.852 4.340 0.015 0.000 0.282 262 L C -1.807 174.944 176.870 -0.198 0.000 1.051 262 L CA -0.015 54.851 54.840 0.043 0.000 0.804 262 L CB 0.477 42.680 42.059 0.240 0.000 1.197 262 L HN 0.560 nan 8.230 nan 0.000 0.431 263 W N 5.367 126.750 121.300 0.137 0.000 2.499 263 W HA 0.555 5.224 4.660 0.016 0.000 0.320 263 W C -0.256 176.324 176.519 0.103 0.000 1.010 263 W CA -0.658 56.749 57.345 0.104 0.000 1.267 263 W CB 0.988 30.389 29.460 -0.099 0.000 1.316 263 W HN 0.305 nan 8.180 nan 0.000 0.431 264 R N 3.805 124.508 120.500 0.338 0.000 2.389 264 R HA 0.274 4.623 4.340 0.015 0.000 0.295 264 R C 1.044 177.513 176.300 0.280 0.000 1.075 264 R CA -0.200 56.047 56.100 0.244 0.000 1.005 264 R CB 0.832 31.247 30.300 0.190 0.000 0.987 264 R HN 0.729 nan 8.270 nan 0.000 0.452 265 I N -0.109 120.603 120.570 0.236 0.000 3.974 265 I HA 0.125 4.304 4.170 0.015 0.000 0.334 265 I C 0.378 176.620 176.117 0.207 0.000 1.437 265 I CA -0.382 61.078 61.300 0.267 0.000 1.113 265 I CB 0.128 38.317 38.000 0.316 0.000 1.063 265 I HN 0.426 nan 8.210 nan 0.000 0.400 266 N N 1.385 120.182 118.700 0.160 0.000 2.235 266 N HA 0.022 4.771 4.740 0.015 0.000 0.209 266 N C 0.429 176.004 175.510 0.110 0.000 1.122 266 N CA 0.086 53.211 53.050 0.124 0.000 0.845 266 N CB -0.303 38.239 38.487 0.090 0.000 1.004 266 N HN 0.474 nan 8.380 nan 0.000 0.499 267 S N 0.046 115.822 115.700 0.127 0.000 2.587 267 S HA 0.146 4.625 4.470 0.015 0.000 0.260 267 S C 1.123 175.776 174.600 0.089 0.000 1.353 267 S CA -0.482 57.781 58.200 0.106 0.000 0.995 267 S CB 1.487 64.760 63.200 0.122 0.000 0.912 267 S HN 0.140 nan 8.310 nan 0.000 0.568 268 K N 0.480 120.921 120.400 0.070 0.000 2.057 268 K HA -0.135 4.194 4.320 0.015 0.000 0.207 268 K C 2.571 179.205 176.600 0.057 0.000 1.049 268 K CA 1.411 57.732 56.287 0.058 0.000 0.931 268 K CB -0.230 32.297 32.500 0.044 0.000 0.714 268 K HN 0.708 nan 8.250 nan 0.000 0.440 269 R N 0.387 120.919 120.500 0.055 0.000 2.083 269 R HA -0.137 4.212 4.340 0.015 0.000 0.237 269 R C 2.089 178.420 176.300 0.052 0.000 1.137 269 R CA 1.569 57.694 56.100 0.041 0.000 0.951 269 R CB -0.073 30.247 30.300 0.033 0.000 0.851 269 R HN 0.084 nan 8.270 nan 0.000 0.434 270 M N 0.198 119.848 119.600 0.083 0.000 2.200 270 M HA -0.069 4.420 4.480 0.015 0.000 0.265 270 M C 2.255 178.623 176.300 0.112 0.000 1.066 270 M CA 1.491 56.856 55.300 0.107 0.000 1.127 270 M CB -0.561 32.142 32.600 0.172 0.000 1.379 270 M HN 0.298 nan 8.290 nan 0.000 0.420 271 M N -0.521 119.143 119.600 0.105 0.000 2.175 271 M HA -0.212 4.277 4.480 0.015 0.000 0.264 271 M C 2.000 178.359 176.300 0.098 0.000 1.063 271 M CA 1.298 56.660 55.300 0.103 0.000 1.119 271 M CB -0.673 31.981 32.600 0.089 0.000 1.377 271 M HN 0.388 nan 8.290 nan 0.000 0.415 272 N N 0.737 119.487 118.700 0.082 0.000 2.084 272 N HA -0.140 4.609 4.740 0.015 0.000 0.190 272 N C 1.700 177.268 175.510 0.097 0.000 1.030 272 N CA 1.547 54.644 53.050 0.078 0.000 0.849 272 N CB 0.079 38.597 38.487 0.053 0.000 1.012 272 N HN 0.284 nan 8.380 nan 0.000 0.423 273 A N 1.497 124.368 122.820 0.084 0.000 1.892 273 A HA -0.136 4.193 4.320 0.015 0.000 0.218 273 A C 2.290 179.977 177.584 0.172 0.000 1.188 273 A CA 1.177 53.279 52.037 0.109 0.000 0.631 273 A CB -0.737 18.294 19.000 0.051 0.000 0.822 273 A HN 0.375 nan 8.150 nan 0.000 0.447 274 I N -0.330 120.319 120.570 0.130 0.000 2.226 274 I HA -0.273 3.906 4.170 0.015 0.000 0.245 274 I C 2.573 178.797 176.117 0.178 0.000 1.100 274 I CA 1.911 63.279 61.300 0.115 0.000 1.374 274 I CB -0.189 37.889 38.000 0.130 0.000 1.057 274 I HN 0.406 nan 8.210 nan 0.000 0.413 275 K N 0.826 121.342 120.400 0.194 0.000 2.057 275 K HA -0.206 4.123 4.320 0.015 0.000 0.206 275 K C 1.904 178.637 176.600 0.220 0.000 1.050 275 K CA 1.415 57.833 56.287 0.219 0.000 0.935 275 K CB -0.045 32.540 32.500 0.141 0.000 0.715 275 K HN 0.226 nan 8.250 nan 0.000 0.439 276 E N 0.917 121.245 120.200 0.214 0.000 2.153 276 E HA -0.140 4.219 4.350 0.015 0.000 0.194 276 E C 2.081 178.884 176.600 0.337 0.000 0.988 276 E CA 1.449 58.018 56.400 0.282 0.000 0.811 276 E CB -0.168 29.700 29.700 0.281 0.000 0.746 276 E HN 0.507 nan 8.360 nan 0.000 0.466 277 S N -0.003 115.800 115.700 0.172 0.000 2.399 277 S HA -0.182 4.297 4.470 0.015 0.000 0.231 277 S C 1.980 176.416 174.600 -0.274 0.000 1.022 277 S CA 0.813 58.770 58.200 -0.405 0.000 0.983 277 S CB -0.530 62.344 63.200 -0.543 0.000 0.803 277 S HN 0.212 nan 8.310 nan 0.000 0.480 278 Y N 1.942 122.226 120.300 -0.027 0.000 2.439 278 Y HA 0.128 4.682 4.550 0.007 0.000 0.292 278 Y C 1.843 177.757 175.900 0.024 0.000 1.130 278 Y CA 0.801 58.896 58.100 -0.010 0.000 1.254 278 Y CB -0.152 38.307 38.460 -0.002 0.000 1.000 278 Y HN 0.310 nan 8.280 nan 0.000 0.554 279 D N -1.799 118.725 120.400 0.207 0.000 2.348 279 D HA -0.096 4.553 4.640 0.015 0.000 0.211 279 D C -0.280 176.114 176.300 0.156 0.000 0.998 279 D CA 0.297 54.397 54.000 0.167 0.000 0.873 279 D CB -0.206 40.692 40.800 0.163 0.000 0.925 279 D HN 0.202 nan 8.370 nan 0.000 0.524 280 Y N 2.053 122.368 120.300 0.026 0.000 2.436 280 Y HA 0.230 4.789 4.550 0.015 0.000 0.343 280 Y C -0.215 175.686 175.900 0.002 0.000 1.008 280 Y CA -0.468 57.649 58.100 0.029 0.000 1.241 280 Y CB 0.267 38.705 38.460 -0.037 0.000 1.153 280 Y HN -0.281 nan 8.280 nan 0.000 0.521 281 N N 8.870 127.244 118.700 -0.543 0.000 2.540 281 N HA 0.307 5.056 4.740 0.015 0.000 0.275 281 N C -2.332 172.801 175.510 -0.629 0.000 1.053 281 N CA -2.487 50.300 53.050 -0.438 0.000 0.876 281 N CB 1.968 40.343 38.487 -0.185 0.000 1.284 281 N HN 0.327 nan 8.380 nan 0.000 0.518 282 P HA -0.087 nan 4.420 nan 0.000 0.220 282 P C 0.149 177.354 177.300 -0.157 0.000 1.148 282 P CA 1.168 64.070 63.100 -0.331 0.000 0.803 282 P CB 0.401 32.105 31.700 0.007 0.000 0.782 283 N N -0.202 118.423 118.700 -0.125 0.000 2.512 283 N HA -0.048 4.701 4.740 0.015 0.000 0.183 283 N C 1.332 176.795 175.510 -0.078 0.000 1.073 283 N CA 0.544 53.549 53.050 -0.074 0.000 0.911 283 N CB -0.089 38.368 38.487 -0.050 0.000 0.964 283 N HN 0.108 nan 8.380 nan 0.000 0.447 284 K N -0.183 120.145 120.400 -0.120 0.000 2.387 284 K HA 0.201 4.530 4.320 0.015 0.000 0.203 284 K C 0.063 176.614 176.600 -0.082 0.000 1.030 284 K CA 0.165 56.400 56.287 -0.087 0.000 1.099 284 K CB 1.206 33.656 32.500 -0.084 0.000 0.863 284 K HN 0.020 nan 8.250 nan 0.000 0.529 285 T N -1.062 113.433 114.554 -0.098 0.000 2.787 285 T HA 0.307 4.666 4.350 0.015 0.000 0.297 285 T C -0.278 174.415 174.700 -0.012 0.000 1.221 285 T CA -0.495 61.575 62.100 -0.050 0.000 1.006 285 T CB 1.248 70.084 68.868 -0.053 0.000 1.328 285 T HN 0.036 nan 8.240 nan 0.000 0.509 286 N N -0.507 118.209 118.700 0.027 0.000 2.368 286 N HA 0.177 4.926 4.740 0.015 0.000 0.178 286 N C 0.481 176.043 175.510 0.087 0.000 1.076 286 N CA -0.297 52.780 53.050 0.045 0.000 0.889 286 N CB 0.297 38.803 38.487 0.031 0.000 1.040 286 N HN 0.478 nan 8.380 nan 0.000 0.463 287 R N 2.189 122.764 120.500 0.125 0.000 2.539 287 R HA 0.318 4.667 4.340 0.015 0.000 0.275 287 R C -2.567 173.885 176.300 0.253 0.000 1.077 287 R CA -1.432 54.758 56.100 0.149 0.000 1.097 287 R CB -0.336 30.051 30.300 0.145 0.000 1.018 287 R HN -0.097 nan 8.270 nan 0.000 0.483 288 P HA -0.011 nan 4.420 nan 0.000 0.274 288 P C -0.889 176.376 177.300 -0.058 0.000 1.237 288 P CA -0.365 62.794 63.100 0.097 0.000 0.793 288 P CB 0.437 32.146 31.700 0.014 0.000 0.977 289 F N 2.623 122.232 119.950 -0.568 0.000 2.504 289 F HA 0.141 4.681 4.527 0.022 0.000 0.369 289 F C 0.355 175.951 175.800 -0.340 0.000 1.082 289 F CA -0.411 57.163 58.000 -0.710 0.000 1.216 289 F CB 0.040 38.409 39.000 -1.050 0.000 1.108 289 F HN 0.077 nan 8.300 nan 0.000 0.554 290 I N 5.393 125.328 120.570 -1.058 0.000 2.371 290 I HA 0.120 4.299 4.170 0.015 0.000 0.290 290 I C 0.443 176.116 176.117 -0.740 0.000 1.028 290 I CA -0.281 60.608 61.300 -0.685 0.000 1.345 290 I CB 0.418 38.128 38.000 -0.483 0.000 1.407 290 I HN 0.462 nan 8.210 nan 0.000 0.501 291 S N 5.940 121.409 115.700 -0.385 0.000 2.565 291 S HA 0.242 4.721 4.470 0.015 0.000 0.274 291 S C 0.175 174.597 174.600 -0.298 0.000 1.309 291 S CA -0.746 57.281 58.200 -0.289 0.000 1.043 291 S CB 0.848 63.892 63.200 -0.261 0.000 0.939 291 S HN 0.400 nan 8.310 nan 0.000 0.504 292 Q N 2.156 121.788 119.800 -0.281 0.000 2.311 292 Q HA 0.190 4.539 4.340 0.015 0.000 0.272 292 Q C -0.598 175.185 176.000 -0.360 0.000 1.012 292 Q CA -0.042 55.588 55.803 -0.288 0.000 0.891 292 Q CB 0.287 28.869 28.738 -0.259 0.000 1.201 292 Q HN 0.247 nan 8.270 nan 0.000 0.391 293 K N 2.920 123.112 120.400 -0.345 0.000 2.264 293 K HA 0.403 4.732 4.320 0.015 0.000 0.277 293 K C -0.205 176.116 176.600 -0.465 0.000 1.067 293 K CA -0.420 55.598 56.287 -0.448 0.000 0.900 293 K CB 0.715 32.889 32.500 -0.544 0.000 1.124 293 K HN 0.427 nan 8.250 nan 0.000 0.469 294 I N 4.452 124.784 120.570 -0.397 0.000 2.328 294 I HA 0.154 4.333 4.170 0.015 0.000 0.287 294 I C 0.456 176.656 176.117 0.140 0.000 1.012 294 I CA -0.458 60.769 61.300 -0.122 0.000 1.195 294 I CB 1.007 38.931 38.000 -0.127 0.000 1.350 294 I HN 0.503 nan 8.210 nan 0.000 0.464 295 H N 5.362 124.456 119.070 0.040 0.000 2.652 295 H HA 0.348 4.913 4.556 0.015 0.000 0.274 295 H C -0.889 174.038 175.328 -0.668 0.000 1.021 295 H CA -0.071 55.799 56.048 -0.297 0.000 1.187 295 H CB 0.266 29.702 29.762 -0.542 0.000 1.505 295 H HN 0.301 nan 8.280 nan 0.000 0.530 296 F N 1.125 121.313 119.950 0.396 0.000 2.617 296 F HA 0.371 4.907 4.527 0.015 0.000 0.325 296 F C -2.330 173.469 175.800 -0.002 0.000 1.179 296 F CA -2.554 55.532 58.000 0.144 0.000 0.965 296 F CB 1.820 40.879 39.000 0.097 0.000 1.232 296 F HN -0.166 nan 8.300 nan 0.000 0.461 297 P HA 0.118 nan 4.420 nan 0.000 0.272 297 P C 0.202 177.388 177.300 -0.190 0.000 1.230 297 P CA -0.125 62.532 63.100 -0.739 0.000 0.788 297 P CB 1.049 32.147 31.700 -1.003 0.000 0.949 298 D N -0.095 120.251 120.400 -0.089 0.000 2.349 298 D HA 0.096 4.745 4.640 0.015 0.000 0.224 298 D C 0.007 176.403 176.300 0.160 0.000 1.029 298 D CA 1.005 55.048 54.000 0.073 0.000 0.879 298 D CB 0.078 40.955 40.800 0.129 0.000 0.906 298 D HN 0.267 nan 8.370 nan 0.000 0.528 299 F N 0.025 119.911 119.950 -0.106 0.000 2.725 299 F HA 0.275 4.811 4.527 0.015 0.000 0.311 299 F C -1.871 173.852 175.800 -0.128 0.000 1.121 299 F CA -0.804 57.159 58.000 -0.063 0.000 0.978 299 F CB 1.467 40.478 39.000 0.018 0.000 1.274 299 F HN -0.366 nan 8.300 nan 0.000 0.440 300 S N 3.069 118.145 115.700 -1.041 0.000 2.548 300 S HA 0.774 5.253 4.470 0.015 0.000 0.276 300 S C -1.403 172.604 174.600 -0.988 0.000 1.129 300 S CA -0.115 57.623 58.200 -0.770 0.000 0.931 300 S CB 1.841 64.758 63.200 -0.472 0.000 1.068 300 S HN 1.048 nan 8.310 nan 0.000 0.480 301 T N 2.337 116.559 114.554 -0.552 0.000 2.900 301 T HA 0.583 4.942 4.350 0.015 0.000 0.303 301 T C -0.402 174.151 174.700 -0.245 0.000 1.142 301 T CA -0.534 61.326 62.100 -0.400 0.000 1.007 301 T CB 1.470 70.150 68.868 -0.313 0.000 1.156 301 T HN 0.643 nan 8.240 nan 0.000 0.490 302 R N 1.189 121.567 120.500 -0.203 0.000 2.572 302 R HA 0.222 4.571 4.340 0.015 0.000 0.370 302 R C 0.087 176.301 176.300 -0.144 0.000 1.005 302 R CA -0.179 55.849 56.100 -0.120 0.000 1.146 302 R CB 0.402 30.653 30.300 -0.081 0.000 1.390 302 R HN 0.459 nan 8.270 nan 0.000 0.553 303 D N 0.337 120.604 120.400 -0.223 0.000 2.339 303 D HA 0.063 4.712 4.640 0.015 0.000 0.217 303 D C 1.373 177.476 176.300 -0.328 0.000 1.050 303 D CA 0.455 54.321 54.000 -0.224 0.000 0.856 303 D CB 0.497 41.178 40.800 -0.199 0.000 0.922 303 D HN 0.102 nan 8.370 nan 0.000 0.518 304 I N -0.186 120.103 120.570 -0.468 0.000 2.429 304 I HA 0.004 4.183 4.170 0.015 0.000 0.247 304 I C 0.715 176.386 176.117 -0.744 0.000 1.099 304 I CA 0.924 61.780 61.300 -0.740 0.000 1.422 304 I CB -0.508 36.803 38.000 -1.149 0.000 1.112 304 I HN 0.043 nan 8.210 nan 0.000 0.430 305 H N 0.340 119.288 119.070 -0.203 0.000 2.834 305 H HA 0.490 5.055 4.556 0.015 0.000 0.369 305 H C 0.022 175.253 175.328 -0.161 0.000 1.174 305 H CA -0.582 55.367 56.048 -0.165 0.000 1.165 305 H CB 2.034 31.708 29.762 -0.146 0.000 1.820 305 H HN -0.066 nan 8.280 nan 0.000 0.558 306 R N 0.541 120.998 120.500 -0.070 0.000 2.613 306 R HA 0.210 4.559 4.340 0.015 0.000 0.361 306 R C 0.019 176.054 176.300 -0.443 0.000 1.072 306 R CA -0.133 55.890 56.100 -0.130 0.000 1.089 306 R CB 0.465 30.730 30.300 -0.058 0.000 1.343 306 R HN 0.402 nan 8.270 nan 0.000 0.571 307 N N -0.814 117.481 118.700 -0.675 0.000 3.344 307 N HA 0.112 4.861 4.740 0.015 0.000 0.296 307 N C -1.387 173.807 175.510 -0.527 0.000 1.571 307 N CA -0.729 51.844 53.050 -0.794 0.000 0.844 307 N CB 0.738 38.994 38.487 -0.385 0.000 1.718 307 N HN -0.201 nan 8.380 nan 0.000 0.589 308 Y N 0.629 120.718 120.300 -0.351 0.000 2.802 308 Y HA 0.045 4.605 4.550 0.015 0.000 0.333 308 Y C 0.445 176.227 175.900 -0.197 0.000 1.244 308 Y CA -0.267 57.690 58.100 -0.238 0.000 1.558 308 Y CB -0.381 37.892 38.460 -0.310 0.000 1.233 308 Y HN 0.010 nan 8.280 nan 0.000 0.547 309 V N 5.335 125.247 119.914 -0.004 0.000 2.368 309 V HA 0.126 4.255 4.120 0.015 0.000 0.266 309 V C 0.491 176.554 176.094 -0.051 0.000 1.045 309 V CA -0.526 61.723 62.300 -0.085 0.000 0.899 309 V CB 1.144 32.956 31.823 -0.018 0.000 1.006 309 V HN 0.796 nan 8.190 nan 0.000 0.470 310 D N 1.779 122.155 120.400 -0.041 0.000 2.469 310 D HA 0.137 4.786 4.640 0.015 0.000 0.213 310 D C 0.057 176.292 176.300 -0.109 0.000 1.135 310 D CA -0.060 53.932 54.000 -0.013 0.000 0.834 310 D CB 0.635 41.514 40.800 0.132 0.000 1.009 310 D HN 0.433 nan 8.370 nan 0.000 0.507 311 C N 0.492 119.724 119.300 -0.114 0.000 2.931 311 C HA 0.724 5.193 4.460 0.015 0.000 0.370 311 C C -1.630 173.285 174.990 -0.125 0.000 1.071 311 C CA -0.578 58.291 59.018 -0.249 0.000 1.266 311 C CB 0.904 28.355 27.740 -0.482 0.000 1.691 311 C HN 0.098 nan 8.230 nan 0.000 0.511 312 V N 5.882 125.722 119.914 -0.124 0.000 2.808 312 V HA 0.909 5.038 4.120 0.015 0.000 0.308 312 V C -0.982 175.132 176.094 0.033 0.000 1.099 312 V CA -0.270 62.055 62.300 0.041 0.000 0.920 312 V CB 1.991 33.837 31.823 0.038 0.000 1.014 312 V HN 1.020 nan 8.190 nan 0.000 0.425 313 R N 4.516 125.113 120.500 0.161 0.000 2.604 313 R HA 0.533 4.882 4.340 0.015 0.000 0.281 313 R C -1.831 174.500 176.300 0.052 0.000 1.020 313 R CA -0.448 55.762 56.100 0.183 0.000 0.899 313 R CB 1.380 31.929 30.300 0.415 0.000 1.205 313 R HN 0.719 nan 8.270 nan 0.000 0.450 314 W N 4.407 125.752 121.300 0.074 0.000 2.181 314 W HA 0.255 4.924 4.660 0.015 0.000 0.335 314 W C -0.147 176.385 176.519 0.022 0.000 1.310 314 W CA -0.117 57.234 57.345 0.009 0.000 1.226 314 W CB 0.492 29.955 29.460 0.004 0.000 1.155 314 W HN 0.296 nan 8.180 nan 0.000 0.565 315 L N 4.749 126.102 121.223 0.216 0.000 2.462 315 L HA 0.534 4.883 4.340 0.015 0.000 0.255 315 L C 0.626 177.577 176.870 0.135 0.000 1.076 315 L CA 0.577 55.502 54.840 0.141 0.000 0.920 315 L CB 0.210 42.312 42.059 0.072 0.000 1.214 315 L HN 0.771 nan 8.230 nan 0.000 0.472 316 G N 3.141 112.024 108.800 0.140 0.000 2.596 316 G HA2 -0.382 3.587 3.960 0.015 0.000 0.304 316 G HA3 -0.382 3.587 3.960 0.015 0.000 0.304 316 G C 0.554 175.548 174.900 0.156 0.000 1.189 316 G CA 0.598 45.756 45.100 0.097 0.000 0.986 316 G HN 0.479 nan 8.290 nan 0.000 0.548 317 D N 1.114 121.584 120.400 0.117 0.000 2.339 317 D HA 0.282 4.931 4.640 0.015 0.000 0.217 317 D C 1.514 177.902 176.300 0.147 0.000 1.050 317 D CA 0.267 54.364 54.000 0.161 0.000 0.856 317 D CB 0.076 40.910 40.800 0.057 0.000 0.922 317 D HN 0.429 nan 8.370 nan 0.000 0.518 318 L N 0.183 121.434 121.223 0.045 0.000 2.448 318 L HA 0.380 4.729 4.340 0.015 0.000 0.258 318 L C 0.225 176.900 176.870 -0.326 0.000 1.104 318 L CA -0.787 53.953 54.840 -0.167 0.000 0.800 318 L CB 1.077 43.058 42.059 -0.129 0.000 1.241 318 L HN -0.235 nan 8.230 nan 0.000 0.472 319 I N 1.471 121.633 120.570 -0.680 0.000 2.608 319 I HA 0.417 4.596 4.170 0.015 0.000 0.295 319 I C -0.461 175.380 176.117 -0.460 0.000 1.049 319 I CA -0.409 60.406 61.300 -0.808 0.000 1.063 319 I CB 2.030 39.100 38.000 -1.551 0.000 1.248 319 I HN 0.388 nan 8.210 nan 0.000 0.424 320 L N 5.123 126.252 121.223 -0.156 0.000 2.287 320 L HA 0.546 4.895 4.340 0.015 0.000 0.287 320 L C 0.037 177.071 176.870 0.273 0.000 1.022 320 L CA -0.180 54.677 54.840 0.028 0.000 0.814 320 L CB 1.630 43.675 42.059 -0.023 0.000 1.217 320 L HN 0.736 nan 8.230 nan 0.000 0.420 321 S N 2.185 118.117 115.700 0.387 0.000 2.588 321 S HA 0.837 5.316 4.470 0.015 0.000 0.275 321 S C -1.076 173.773 174.600 0.416 0.000 1.130 321 S CA -1.021 57.470 58.200 0.485 0.000 0.855 321 S CB 2.562 66.117 63.200 0.592 0.000 1.116 321 S HN 0.630 nan 8.310 nan 0.000 0.472 322 K N -0.558 119.955 120.400 0.189 0.000 2.482 322 K HA 0.821 5.150 4.320 0.015 0.000 0.257 322 K C -0.472 175.885 176.600 -0.405 0.000 0.969 322 K CA -0.704 55.567 56.287 -0.028 0.000 0.842 322 K CB 1.911 34.569 32.500 0.263 0.000 1.359 322 K HN 0.575 nan 8.250 nan 0.000 0.441 323 S N -0.465 114.984 115.700 -0.418 0.000 2.855 323 S HA 0.367 4.846 4.470 0.015 0.000 0.308 323 S C 0.003 174.589 174.600 -0.023 0.000 1.077 323 S CA -0.513 57.534 58.200 -0.256 0.000 0.896 323 S CB 0.636 63.659 63.200 -0.296 0.000 1.339 323 S HN 0.900 nan 8.310 nan 0.000 0.602 324 C N 0.844 120.150 119.300 0.010 0.000 2.294 324 C HA 0.620 5.089 4.460 0.015 0.000 0.348 324 C C 0.472 175.471 174.990 0.016 0.000 1.355 324 C CA -0.592 58.468 59.018 0.070 0.000 1.774 324 C CB -2.291 25.521 27.740 0.119 0.000 2.259 324 C HN 0.744 nan 8.230 nan 0.000 0.570 325 E N 0.713 120.903 120.200 -0.016 0.000 2.651 325 E HA 0.129 4.488 4.350 0.015 0.000 0.208 325 E C -0.225 176.296 176.600 -0.131 0.000 0.997 325 E CA -0.402 55.965 56.400 -0.056 0.000 1.020 325 E CB -0.017 29.656 29.700 -0.046 0.000 1.052 325 E HN 0.513 nan 8.360 nan 0.000 0.465 326 N N 0.687 119.281 118.700 -0.178 0.000 2.735 326 N HA -0.189 4.559 4.740 0.015 0.000 0.248 326 N C -0.964 173.962 175.510 -0.973 0.000 1.083 326 N CA 1.218 53.897 53.050 -0.617 0.000 0.703 326 N CB -1.165 37.079 38.487 -0.404 0.000 1.005 326 N HN 0.348 nan 8.380 nan 0.000 0.550 327 A N -0.121 122.402 122.820 -0.495 0.000 2.520 327 A HA 0.766 5.095 4.320 0.015 0.000 0.298 327 A C -0.316 177.330 177.584 0.104 0.000 1.051 327 A CA -0.606 51.288 52.037 -0.239 0.000 0.690 327 A CB 1.452 20.375 19.000 -0.127 0.000 1.281 327 A HN 0.145 nan 8.150 nan 0.000 0.402 328 I N 2.218 122.868 120.570 0.132 0.000 2.321 328 I HA 0.369 4.547 4.170 0.015 0.000 0.291 328 I C -0.480 175.550 176.117 -0.146 0.000 0.998 328 I CA -0.646 60.670 61.300 0.028 0.000 1.227 328 I CB 1.674 39.576 38.000 -0.164 0.000 1.368 328 I HN 0.352 nan 8.210 nan 0.000 0.466 329 V N 5.931 125.851 119.914 0.010 0.000 2.481 329 V HA 0.207 4.336 4.120 0.015 0.000 0.286 329 V C -0.157 175.927 176.094 -0.018 0.000 1.042 329 V CA -0.605 61.645 62.300 -0.082 0.000 0.928 329 V CB 1.671 33.454 31.823 -0.066 0.000 0.986 329 V HN 0.831 nan 8.190 nan 0.000 0.462 330 C N 8.373 127.564 119.300 -0.183 0.000 2.255 330 C HA 0.796 5.265 4.460 0.015 0.000 0.326 330 C C -0.450 174.559 174.990 0.031 0.000 1.258 330 C CA -0.633 58.310 59.018 -0.125 0.000 1.676 330 C CB -0.871 26.731 27.740 -0.231 0.000 2.314 330 C HN 0.977 nan 8.230 nan 0.000 0.509 331 W N 5.273 126.491 121.300 -0.138 0.000 3.038 331 W HA 0.703 5.372 4.660 0.015 0.000 0.347 331 W C -1.807 174.648 176.519 -0.106 0.000 1.219 331 W CA -0.979 56.294 57.345 -0.120 0.000 1.142 331 W CB 0.896 30.279 29.460 -0.129 0.000 1.484 331 W HN 0.705 nan 8.180 nan 0.000 0.586 332 K N 0.226 120.677 120.400 0.086 0.000 2.508 332 K HA 0.612 4.941 4.320 0.015 0.000 0.260 332 K C -3.103 173.577 176.600 0.134 0.000 0.949 332 K CA -1.926 54.261 56.287 -0.166 0.000 0.834 332 K CB 2.401 34.822 32.500 -0.131 0.000 1.365 332 K HN -0.107 nan 8.250 nan 0.000 0.437 333 P HA 0.130 nan 4.420 nan 0.000 0.269 333 P C 0.268 177.480 177.300 -0.147 0.000 1.209 333 P CA 1.103 63.997 63.100 -0.343 0.000 0.776 333 P CB 0.701 31.747 31.700 -1.090 0.000 0.876 334 G N 1.498 110.283 108.800 -0.024 0.000 2.693 334 G HA2 -0.210 3.759 3.960 0.015 0.000 0.226 334 G HA3 -0.210 3.759 3.960 0.015 0.000 0.226 334 G C -0.639 174.281 174.900 0.033 0.000 1.354 334 G CA -0.567 44.548 45.100 0.024 0.000 0.873 334 G HN 0.568 nan 8.290 nan 0.000 0.562 335 K N -0.958 119.456 120.400 0.024 0.000 2.117 335 K HA 0.519 4.848 4.320 0.015 0.000 0.240 335 K C 1.768 178.374 176.600 0.010 0.000 1.031 335 K CA -0.152 56.146 56.287 0.019 0.000 0.909 335 K CB 0.591 33.101 32.500 0.016 0.000 1.097 335 K HN 0.513 nan 8.250 nan 0.000 0.492 336 M N 1.156 120.761 119.600 0.008 0.000 2.149 336 M HA -0.159 4.330 4.480 0.015 0.000 0.261 336 M C 1.017 177.319 176.300 0.003 0.000 1.064 336 M CA 1.912 57.215 55.300 0.005 0.000 1.102 336 M CB 0.036 32.638 32.600 0.003 0.000 1.369 336 M HN 0.443 nan 8.290 nan 0.000 0.408 337 E N 0.429 120.631 120.200 0.003 0.000 2.479 337 E HA 0.055 4.414 4.350 0.015 0.000 0.193 337 E C -0.436 176.164 176.600 0.001 0.000 1.049 337 E CA 0.154 56.556 56.400 0.003 0.000 0.870 337 E CB -0.321 29.381 29.700 0.004 0.000 0.944 337 E HN 0.496 nan 8.360 nan 0.000 0.492 338 D N 1.962 122.361 120.400 -0.002 0.000 2.383 338 D HA -0.003 4.646 4.640 0.015 0.000 0.252 338 D C 0.099 176.392 176.300 -0.012 0.000 1.166 338 D CA 0.094 54.090 54.000 -0.005 0.000 0.879 338 D CB 0.724 41.520 40.800 -0.007 0.000 1.164 338 D HN -0.109 nan 8.370 nan 0.000 0.462 339 D N 1.911 122.307 120.400 -0.007 0.000 2.458 339 D HA -0.072 4.576 4.640 0.015 0.000 0.243 339 D C 1.231 177.523 176.300 -0.014 0.000 1.146 339 D CA -0.346 53.649 54.000 -0.007 0.000 0.877 339 D CB 0.920 41.719 40.800 -0.002 0.000 1.176 339 D HN 0.258 nan 8.370 nan 0.000 0.461 340 I N 3.320 123.882 120.570 -0.013 0.000 2.335 340 I HA -0.248 3.931 4.170 0.015 0.000 0.251 340 I C 1.267 177.382 176.117 -0.004 0.000 1.129 340 I CA 1.433 62.725 61.300 -0.012 0.000 1.402 340 I CB 0.131 38.144 38.000 0.022 0.000 1.069 340 I HN 0.342 nan 8.210 nan 0.000 0.424 341 D N 0.355 120.753 120.400 -0.003 0.000 2.349 341 D HA -0.026 4.623 4.640 0.015 0.000 0.224 341 D C 1.487 177.796 176.300 0.014 0.000 1.029 341 D CA 0.532 54.535 54.000 0.006 0.000 0.879 341 D CB 0.004 40.804 40.800 -0.000 0.000 0.906 341 D HN 0.446 nan 8.370 nan 0.000 0.528 342 K N 0.328 120.734 120.400 0.010 0.000 2.372 342 K HA 0.126 4.455 4.320 0.015 0.000 0.200 342 K C 0.471 177.083 176.600 0.021 0.000 1.022 342 K CA -0.304 55.992 56.287 0.016 0.000 1.125 342 K CB 1.312 33.819 32.500 0.012 0.000 0.855 342 K HN 0.026 nan 8.250 nan 0.000 0.524 343 I N 2.740 123.320 120.570 0.016 0.000 2.556 343 I HA 0.001 4.180 4.170 0.015 0.000 0.284 343 I C 0.389 176.549 176.117 0.071 0.000 1.114 343 I CA 0.264 61.581 61.300 0.027 0.000 1.418 343 I CB 0.243 38.220 38.000 -0.038 0.000 1.394 343 I HN -0.040 nan 8.210 nan 0.000 0.552 344 K N 7.363 127.818 120.400 0.092 0.000 2.123 344 K HA 0.386 4.715 4.320 0.015 0.000 0.248 344 K C -1.760 174.918 176.600 0.131 0.000 0.969 344 K CA -1.350 54.991 56.287 0.091 0.000 0.882 344 K CB 0.466 33.002 32.500 0.060 0.000 1.080 344 K HN 0.162 nan 8.250 nan 0.000 0.441 345 P HA -0.210 nan 4.420 nan 0.000 0.218 345 P C 0.555 177.880 177.300 0.042 0.000 1.146 345 P CA 1.304 64.448 63.100 0.073 0.000 0.813 345 P CB 0.194 31.916 31.700 0.038 0.000 0.778 346 S N -1.955 113.770 115.700 0.042 0.000 2.593 346 S HA 0.036 4.515 4.470 0.015 0.000 0.217 346 S C 0.739 175.367 174.600 0.048 0.000 0.966 346 S CA -0.255 57.956 58.200 0.018 0.000 0.914 346 S CB -0.789 62.417 63.200 0.009 0.000 0.776 346 S HN 0.006 nan 8.310 nan 0.000 0.523 347 E N 2.892 123.174 120.200 0.136 0.000 2.493 347 E HA 0.080 4.439 4.350 0.015 0.000 0.255 347 E C 0.809 177.513 176.600 0.173 0.000 0.999 347 E CA 0.429 56.955 56.400 0.210 0.000 0.934 347 E CB 0.442 30.360 29.700 0.363 0.000 0.940 347 E HN 0.404 nan 8.360 nan 0.000 0.473 348 S N 2.363 118.125 115.700 0.105 0.000 2.539 348 S HA 0.181 4.660 4.470 0.015 0.000 0.221 348 S C 0.106 174.749 174.600 0.073 0.000 0.987 348 S CA -0.443 57.780 58.200 0.038 0.000 0.929 348 S CB -0.114 63.085 63.200 -0.001 0.000 0.832 348 S HN 0.458 nan 8.310 nan 0.000 0.492 349 N N 1.011 119.793 118.700 0.137 0.000 2.472 349 N HA 0.642 5.391 4.740 0.015 0.000 0.289 349 N C -0.809 174.818 175.510 0.194 0.000 1.156 349 N CA -0.711 52.410 53.050 0.117 0.000 0.940 349 N CB 2.060 40.593 38.487 0.076 0.000 1.200 349 N HN 0.242 nan 8.380 nan 0.000 0.511 350 V N -2.364 117.626 119.914 0.127 0.000 3.160 350 V HA 0.735 4.864 4.120 0.015 0.000 0.310 350 V C -0.658 175.495 176.094 0.097 0.000 1.181 350 V CA -0.675 61.722 62.300 0.162 0.000 1.047 350 V CB 1.922 33.818 31.823 0.121 0.000 1.068 350 V HN 0.565 nan 8.190 nan 0.000 0.441 351 T N 3.760 118.394 114.554 0.133 0.000 2.841 351 T HA 0.645 5.004 4.350 0.015 0.000 0.285 351 T C -0.748 174.010 174.700 0.096 0.000 0.991 351 T CA -0.206 61.938 62.100 0.074 0.000 0.966 351 T CB 1.198 70.094 68.868 0.047 0.000 0.962 351 T HN 0.599 nan 8.240 nan 0.000 0.438 352 I N 4.247 124.837 120.570 0.034 0.000 2.315 352 I HA 0.282 4.461 4.170 0.015 0.000 0.291 352 I C 0.737 176.844 176.117 -0.015 0.000 1.006 352 I CA -0.663 60.648 61.300 0.019 0.000 1.265 352 I CB 0.991 38.961 38.000 -0.049 0.000 1.387 352 I HN 0.671 nan 8.210 nan 0.000 0.475 353 L N 5.363 126.579 121.223 -0.013 0.000 2.616 353 L HA 0.458 4.807 4.340 0.015 0.000 0.229 353 L C 0.873 177.718 176.870 -0.041 0.000 1.110 353 L CA 0.166 54.992 54.840 -0.023 0.000 0.884 353 L CB 0.349 42.410 42.059 0.003 0.000 1.115 353 L HN 0.836 nan 8.230 nan 0.000 0.481 354 G N -0.294 108.438 108.800 -0.113 0.000 2.325 354 G HA2 0.396 4.365 3.960 0.015 0.000 0.297 354 G HA3 0.396 4.365 3.960 0.015 0.000 0.297 354 G C -1.890 172.791 174.900 -0.365 0.000 1.448 354 G CA -0.785 44.211 45.100 -0.174 0.000 0.838 354 G HN -0.115 nan 8.290 nan 0.000 0.579 355 R N -0.308 119.954 120.500 -0.395 0.000 2.548 355 R HA 0.591 4.940 4.340 0.015 0.000 0.280 355 R C -1.675 174.418 176.300 -0.345 0.000 1.061 355 R CA -0.777 55.053 56.100 -0.451 0.000 0.915 355 R CB 1.140 31.310 30.300 -0.217 0.000 1.210 355 R HN 0.309 nan 8.270 nan 0.000 0.442 356 F N 2.910 122.774 119.950 -0.144 0.000 2.332 356 F HA 0.359 4.895 4.527 0.015 0.000 0.368 356 F C 0.209 176.010 175.800 0.003 0.000 1.110 356 F CA -0.980 56.931 58.000 -0.147 0.000 1.087 356 F CB 1.013 39.538 39.000 -0.792 0.000 1.235 356 F HN 0.261 nan 8.300 nan 0.000 0.470 357 D N 2.433 122.967 120.400 0.224 0.000 2.340 357 D HA 0.486 5.135 4.640 0.015 0.000 0.251 357 D C -0.338 176.040 176.300 0.130 0.000 1.080 357 D CA 0.202 54.197 54.000 -0.008 0.000 0.971 357 D CB 1.705 42.487 40.800 -0.031 0.000 1.137 357 D HN 0.498 nan 8.370 nan 0.000 0.475 358 Y N -2.813 117.479 120.300 -0.014 0.000 2.905 358 Y HA 0.612 5.171 4.550 0.015 0.000 0.322 358 Y C -1.050 174.791 175.900 -0.099 0.000 1.455 358 Y CA -1.141 56.806 58.100 -0.254 0.000 1.083 358 Y CB 0.636 38.536 38.460 -0.934 0.000 1.473 358 Y HN 0.122 nan 8.280 nan 0.000 0.449 359 S N -0.057 115.758 115.700 0.193 0.000 2.566 359 S HA 0.421 4.900 4.470 0.015 0.000 0.298 359 S C -1.311 173.442 174.600 0.254 0.000 1.083 359 S CA -0.918 57.395 58.200 0.189 0.000 0.978 359 S CB 1.440 64.769 63.200 0.214 0.000 1.073 359 S HN 0.693 nan 8.310 nan 0.000 0.491 360 Q N -0.516 119.379 119.800 0.158 0.000 2.459 360 Q HA -0.192 4.157 4.340 0.015 0.000 0.322 360 Q C -0.770 175.339 176.000 0.181 0.000 1.427 360 Q CA 0.298 56.190 55.803 0.148 0.000 0.861 360 Q CB -1.615 27.205 28.738 0.137 0.000 1.137 360 Q HN 0.630 nan 8.270 nan 0.000 0.394 361 C N 0.974 120.389 119.300 0.192 0.000 3.421 361 C HA 0.197 4.666 4.460 0.015 0.000 0.194 361 C C 0.599 175.688 174.990 0.164 0.000 1.418 361 C CA -0.453 58.695 59.018 0.218 0.000 1.226 361 C CB -0.031 27.941 27.740 0.385 0.000 1.875 361 C HN 0.553 nan 8.230 nan 0.000 0.561 362 D N 1.332 121.799 120.400 0.111 0.000 2.360 362 D HA 0.119 4.768 4.640 0.015 0.000 0.210 362 D C 0.969 177.331 176.300 0.103 0.000 1.047 362 D CA 0.247 54.296 54.000 0.082 0.000 0.854 362 D CB 0.321 41.154 40.800 0.054 0.000 0.936 362 D HN 0.764 nan 8.370 nan 0.000 0.514 363 I N -1.278 119.357 120.570 0.110 0.000 2.662 363 I HA 0.286 4.465 4.170 0.015 0.000 0.291 363 I C 0.458 176.684 176.117 0.182 0.000 1.046 363 I CA -1.042 60.320 61.300 0.103 0.000 1.361 363 I CB 0.940 38.957 38.000 0.028 0.000 1.429 363 I HN -0.140 nan 8.210 nan 0.000 0.558 364 W N 4.692 126.061 121.300 0.116 0.000 2.359 364 W HA 0.387 5.056 4.660 0.014 0.000 0.344 364 W C -0.897 175.749 176.519 0.211 0.000 1.170 364 W CA -1.302 56.138 57.345 0.158 0.000 1.296 364 W CB 0.023 29.634 29.460 0.251 0.000 1.197 364 W HN 0.857 nan 8.180 nan 0.000 0.618 365 Y N 1.826 122.294 120.300 0.279 0.000 3.118 365 Y HA -0.157 4.402 4.550 0.014 0.000 0.165 365 Y C -1.145 174.772 175.900 0.028 0.000 1.991 365 Y CA -0.029 58.115 58.100 0.073 0.000 1.225 365 Y CB -1.303 36.998 38.460 -0.266 0.000 1.617 365 Y HN 0.427 nan 8.280 nan 0.000 0.401 366 M N 2.926 122.512 119.600 -0.023 0.000 2.060 366 M HA 0.439 4.928 4.480 0.015 0.000 0.275 366 M C -0.483 175.784 176.300 -0.055 0.000 0.919 366 M CA -0.506 54.799 55.300 0.008 0.000 0.970 366 M CB 1.664 34.318 32.600 0.090 0.000 1.670 366 M HN 0.234 nan 8.290 nan 0.000 0.440 367 R N 2.161 122.592 120.500 -0.115 0.000 2.532 367 R HA 0.753 5.102 4.340 0.015 0.000 0.295 367 R C -0.481 175.781 176.300 -0.064 0.000 0.968 367 R CA -0.385 55.598 56.100 -0.196 0.000 0.916 367 R CB 0.874 31.017 30.300 -0.261 0.000 1.124 367 R HN 0.484 nan 8.270 nan 0.000 0.463 368 F N -0.600 119.365 119.950 0.025 0.000 2.380 368 F HA 0.783 5.319 4.527 0.015 0.000 0.321 368 F C 0.334 176.201 175.800 0.111 0.000 1.103 368 F CA -0.994 57.050 58.000 0.073 0.000 1.067 368 F CB 0.856 39.912 39.000 0.093 0.000 1.265 368 F HN 0.492 nan 8.300 nan 0.000 0.517 369 S N 1.526 117.508 115.700 0.469 0.000 2.704 369 S HA 0.837 5.316 4.470 0.015 0.000 0.296 369 S C -0.995 173.968 174.600 0.604 0.000 1.138 369 S CA -1.086 57.376 58.200 0.437 0.000 0.875 369 S CB 1.881 65.275 63.200 0.323 0.000 1.151 369 S HN 0.787 nan 8.310 nan 0.000 0.500 370 M N 1.529 121.468 119.600 0.565 0.000 2.658 370 M HA 0.416 4.905 4.480 0.015 0.000 0.295 370 M C -1.070 175.514 176.300 0.472 0.000 1.248 370 M CA -0.832 54.745 55.300 0.462 0.000 0.843 370 M CB 1.964 34.762 32.600 0.329 0.000 1.749 370 M HN 0.938 nan 8.290 nan 0.000 0.464 371 D N 0.409 120.825 120.400 0.026 0.000 2.398 371 D HA 0.033 4.681 4.640 0.015 0.000 0.247 371 D C 0.654 176.945 176.300 -0.016 0.000 1.227 371 D CA -0.311 53.637 54.000 -0.086 0.000 0.980 371 D CB 0.749 41.241 40.800 -0.513 0.000 1.106 371 D HN 0.632 nan 8.370 nan 0.000 0.493 372 F N -0.342 119.251 119.950 -0.595 0.000 2.161 372 F HA -0.094 4.442 4.527 0.014 0.000 0.300 372 F C 1.519 176.963 175.800 -0.592 0.000 1.089 372 F CA 1.063 58.488 58.000 -0.959 0.000 1.282 372 F CB -0.137 38.005 39.000 -1.429 0.000 1.010 372 F HN 0.331 nan 8.300 nan 0.000 0.485 373 W N 0.669 121.881 121.300 -0.146 0.000 3.139 373 W HA 0.179 4.849 4.660 0.017 0.000 0.260 373 W C 0.662 177.105 176.519 -0.127 0.000 1.312 373 W CA 0.518 57.777 57.345 -0.143 0.000 1.606 373 W CB -0.373 29.073 29.460 -0.024 0.000 1.118 373 W HN 0.038 nan 8.180 nan 0.000 0.675 374 Q N -0.337 119.500 119.800 0.062 0.000 2.494 374 Q HA -0.285 4.064 4.340 0.015 0.000 0.272 374 Q C 0.933 176.982 176.000 0.081 0.000 1.145 374 Q CA 0.873 56.721 55.803 0.075 0.000 0.943 374 Q CB -1.690 27.090 28.738 0.071 0.000 1.338 374 Q HN 0.458 nan 8.270 nan 0.000 0.492 375 K N -0.044 120.401 120.400 0.074 0.000 2.305 375 K HA 0.086 4.415 4.320 0.015 0.000 0.199 375 K C 1.155 177.761 176.600 0.010 0.000 1.047 375 K CA 1.241 57.551 56.287 0.038 0.000 0.976 375 K CB 0.216 32.730 32.500 0.023 0.000 0.765 375 K HN 0.458 nan 8.250 nan 0.000 0.474 376 M N -1.305 118.283 119.600 -0.019 0.000 2.721 376 M HA 0.501 4.990 4.480 0.015 0.000 0.271 376 M C -1.920 174.435 176.300 0.091 0.000 1.259 376 M CA -1.120 54.186 55.300 0.010 0.000 0.835 376 M CB 2.123 34.701 32.600 -0.036 0.000 1.689 376 M HN -0.112 nan 8.290 nan 0.000 0.470 377 L N 1.451 122.815 121.223 0.235 0.000 2.464 377 L HA 0.960 5.309 4.340 0.015 0.000 0.266 377 L C -1.838 175.316 176.870 0.474 0.000 0.965 377 L CA -0.283 54.761 54.840 0.340 0.000 0.833 377 L CB 2.103 44.245 42.059 0.139 0.000 1.296 377 L HN 1.053 nan 8.230 nan 0.000 0.405 378 A N 4.643 127.758 122.820 0.492 0.000 2.356 378 A HA 0.806 5.135 4.320 0.015 0.000 0.310 378 A C -1.882 175.868 177.584 0.277 0.000 1.075 378 A CA -0.448 51.760 52.037 0.285 0.000 0.746 378 A CB 1.687 20.705 19.000 0.031 0.000 1.221 378 A HN 0.577 nan 8.150 nan 0.000 0.443 379 L N 2.201 123.563 121.223 0.231 0.000 2.410 379 L HA 0.780 5.129 4.340 0.015 0.000 0.270 379 L C 0.326 177.238 176.870 0.070 0.000 0.983 379 L CA 0.013 54.956 54.840 0.172 0.000 0.822 379 L CB 1.866 44.015 42.059 0.151 0.000 1.285 379 L HN 0.840 nan 8.230 nan 0.000 0.409 380 G N 2.758 111.576 108.800 0.030 0.000 2.425 380 G HA2 0.461 4.430 3.960 0.015 0.000 0.302 380 G HA3 0.461 4.430 3.960 0.015 0.000 0.302 380 G C -0.540 174.397 174.900 0.063 0.000 1.159 380 G CA -0.482 44.628 45.100 0.016 0.000 0.865 380 G HN 0.828 nan 8.290 nan 0.000 0.515 381 N N -1.191 117.571 118.700 0.102 0.000 2.671 381 N HA 0.117 4.866 4.740 0.015 0.000 0.303 381 N C 1.131 176.695 175.510 0.091 0.000 1.277 381 N CA -0.718 52.417 53.050 0.141 0.000 0.933 381 N CB 0.717 39.368 38.487 0.274 0.000 1.190 381 N HN 0.546 nan 8.380 nan 0.000 0.600 382 Q N -0.941 118.920 119.800 0.102 0.000 2.472 382 Q HA 0.019 4.368 4.340 0.015 0.000 0.208 382 Q C 0.184 176.212 176.000 0.047 0.000 0.958 382 Q CA 1.019 56.864 55.803 0.070 0.000 0.932 382 Q CB -0.258 28.525 28.738 0.075 0.000 1.007 382 Q HN 0.471 nan 8.270 nan 0.000 0.508 383 V N -4.188 115.752 119.914 0.043 0.000 3.070 383 V HA 0.577 4.706 4.120 0.015 0.000 0.345 383 V C 0.878 176.955 176.094 -0.029 0.000 1.403 383 V CA 0.007 62.316 62.300 0.014 0.000 1.155 383 V CB 0.094 31.932 31.823 0.025 0.000 1.140 383 V HN 0.293 nan 8.190 nan 0.000 0.505 384 G N 0.841 109.612 108.800 -0.049 0.000 2.132 384 G HA2 -0.298 3.671 3.960 0.015 0.000 0.234 384 G HA3 -0.298 3.671 3.960 0.015 0.000 0.234 384 G C 0.126 174.923 174.900 -0.172 0.000 0.989 384 G CA 0.457 45.474 45.100 -0.139 0.000 0.676 384 G HN 0.849 nan 8.290 nan 0.000 0.522 385 K N 0.261 120.585 120.400 -0.126 0.000 2.172 385 K HA 0.685 5.014 4.320 0.015 0.000 0.276 385 K C 0.295 176.734 176.600 -0.269 0.000 1.013 385 K CA -0.809 55.344 56.287 -0.223 0.000 0.913 385 K CB 0.434 32.799 32.500 -0.225 0.000 1.055 385 K HN 0.158 nan 8.250 nan 0.000 0.461 386 L N 5.042 126.009 121.223 -0.427 0.000 2.289 386 L HA 0.343 4.692 4.340 0.015 0.000 0.285 386 L C -0.976 175.552 176.870 -0.570 0.000 1.049 386 L CA -0.833 53.746 54.840 -0.434 0.000 0.804 386 L CB 0.761 42.445 42.059 -0.625 0.000 1.195 386 L HN 0.651 nan 8.230 nan 0.000 0.428 387 Y N 2.295 122.361 120.300 -0.390 0.000 2.377 387 Y HA 0.543 5.101 4.550 0.015 0.000 0.339 387 Y C -0.156 175.383 175.900 -0.602 0.000 1.011 387 Y CA -0.888 56.844 58.100 -0.613 0.000 1.093 387 Y CB 1.983 39.944 38.460 -0.833 0.000 1.201 387 Y HN 0.117 nan 8.280 nan 0.000 0.455 388 V N 3.083 122.695 119.914 -0.504 0.000 2.483 388 V HA 0.290 4.418 4.120 0.015 0.000 0.297 388 V C -0.989 174.915 176.094 -0.317 0.000 1.027 388 V CA -1.164 60.992 62.300 -0.241 0.000 0.855 388 V CB 1.210 32.984 31.823 -0.082 0.000 0.995 388 V HN 0.727 nan 8.190 nan 0.000 0.424 389 W N 2.236 123.510 121.300 -0.044 0.000 2.429 389 W HA 0.358 5.027 4.660 0.014 0.000 0.314 389 W C -0.260 176.189 176.519 -0.116 0.000 1.062 389 W CA -0.637 56.613 57.345 -0.158 0.000 1.211 389 W CB 1.868 31.081 29.460 -0.411 0.000 1.305 389 W HN 0.553 nan 8.180 nan 0.000 0.476 390 D N 3.548 123.995 120.400 0.078 0.000 2.352 390 D HA 0.158 4.807 4.640 0.015 0.000 0.245 390 D C 0.490 176.796 176.300 0.010 0.000 1.224 390 D CA 0.157 54.180 54.000 0.038 0.000 0.879 390 D CB 0.687 41.498 40.800 0.018 0.000 1.057 390 D HN 0.293 nan 8.370 nan 0.000 0.491 391 L N 2.684 123.911 121.223 0.007 0.000 2.628 391 L HA 0.177 4.526 4.340 0.015 0.000 0.229 391 L C 0.881 177.758 176.870 0.011 0.000 1.137 391 L CA -0.036 54.802 54.840 -0.003 0.000 0.909 391 L CB -0.013 42.052 42.059 0.009 0.000 1.137 391 L HN 0.289 nan 8.230 nan 0.000 0.470 392 E N 1.985 122.187 120.200 0.004 0.000 2.148 392 E HA 0.199 4.558 4.350 0.015 0.000 0.308 392 E C -0.692 175.903 176.600 -0.007 0.000 1.278 392 E CA -0.081 56.318 56.400 -0.003 0.000 1.368 392 E CB -0.198 29.494 29.700 -0.015 0.000 1.229 392 E HN 0.172 nan 8.360 nan 0.000 0.494 393 V N -0.938 118.975 119.914 -0.002 0.000 3.188 393 V HA 0.371 4.500 4.120 0.015 0.000 0.305 393 V C 0.777 176.869 176.094 -0.004 0.000 1.232 393 V CA -0.972 61.321 62.300 -0.010 0.000 1.043 393 V CB 1.942 33.752 31.823 -0.021 0.000 1.068 393 V HN 0.270 nan 8.190 nan 0.000 0.439 394 E N 0.353 120.547 120.200 -0.010 0.000 2.208 394 E HA 0.059 4.418 4.350 0.015 0.000 0.193 394 E C -0.166 176.446 176.600 0.021 0.000 0.988 394 E CA 1.244 57.647 56.400 0.005 0.000 0.828 394 E CB 0.101 29.805 29.700 0.006 0.000 0.763 394 E HN 0.801 nan 8.360 nan 0.000 0.478 395 D N -1.116 119.291 120.400 0.010 0.000 2.601 395 D HA 0.124 4.773 4.640 0.015 0.000 0.230 395 D C -2.096 174.248 176.300 0.074 0.000 1.106 395 D CA -1.748 52.289 54.000 0.062 0.000 0.873 395 D CB 2.012 42.887 40.800 0.125 0.000 1.515 395 D HN -0.299 nan 8.370 nan 0.000 0.468 396 P HA -0.182 nan 4.420 nan 0.000 0.216 396 P C 1.278 178.772 177.300 0.323 0.000 1.150 396 P CA 1.366 64.599 63.100 0.221 0.000 0.843 396 P CB -0.072 31.725 31.700 0.161 0.000 0.787 397 H N -0.219 118.952 119.070 0.168 0.000 2.546 397 H HA 0.090 4.655 4.556 0.015 0.000 0.277 397 H C 0.815 176.270 175.328 0.210 0.000 1.004 397 H CA 0.873 57.037 56.048 0.194 0.000 1.231 397 H CB -0.532 29.279 29.762 0.081 0.000 1.382 397 H HN 0.151 nan 8.280 nan 0.000 0.580 398 K N 0.999 121.241 120.400 -0.263 0.000 2.458 398 K HA 0.306 4.635 4.320 0.015 0.000 0.194 398 K C 0.685 177.270 176.600 -0.024 0.000 1.024 398 K CA 0.189 56.356 56.287 -0.199 0.000 1.108 398 K CB 0.531 32.885 32.500 -0.243 0.000 0.846 398 K HN 0.260 nan 8.250 nan 0.000 0.518 399 A N 2.134 124.980 122.820 0.044 0.000 2.565 399 A HA -0.023 4.306 4.320 0.015 0.000 0.237 399 A C -0.340 177.270 177.584 0.044 0.000 1.053 399 A CA 0.385 52.401 52.037 -0.034 0.000 0.755 399 A CB 0.071 18.842 19.000 -0.382 0.000 0.980 399 A HN 0.210 nan 8.150 nan 0.000 0.506 400 K N 1.538 121.958 120.400 0.033 0.000 2.213 400 K HA 0.412 4.741 4.320 0.015 0.000 0.270 400 K C -0.726 175.863 176.600 -0.018 0.000 1.002 400 K CA -0.356 55.948 56.287 0.028 0.000 0.868 400 K CB 1.583 34.085 32.500 0.003 0.000 1.093 400 K HN 0.630 nan 8.250 nan 0.000 0.454 401 C N 3.047 122.303 119.300 -0.072 0.000 2.350 401 C HA 0.549 5.018 4.460 0.015 0.000 0.348 401 C C -0.147 174.710 174.990 -0.222 0.000 1.260 401 C CA 0.012 58.842 59.018 -0.313 0.000 1.966 401 C CB -0.116 27.405 27.740 -0.364 0.000 2.380 401 C HN 0.850 nan 8.230 nan 0.000 0.535 402 T N 3.634 118.019 114.554 -0.281 0.000 2.916 402 T HA 0.750 5.109 4.350 0.015 0.000 0.292 402 T C -0.327 174.185 174.700 -0.314 0.000 1.055 402 T CA -0.448 61.530 62.100 -0.204 0.000 1.009 402 T CB 1.813 70.613 68.868 -0.114 0.000 1.118 402 T HN 0.798 nan 8.240 nan 0.000 0.497 403 T N -0.177 114.200 114.554 -0.296 0.000 2.916 403 T HA 0.793 5.152 4.350 0.015 0.000 0.292 403 T C -1.034 173.445 174.700 -0.368 0.000 1.055 403 T CA -0.997 60.838 62.100 -0.441 0.000 1.009 403 T CB 0.930 69.488 68.868 -0.516 0.000 1.118 403 T HN 0.478 nan 8.240 nan 0.000 0.497 404 L N 2.303 123.229 121.223 -0.495 0.000 2.441 404 L HA 0.650 4.998 4.340 0.015 0.000 0.270 404 L C -0.067 176.554 176.870 -0.415 0.000 0.973 404 L CA -0.804 53.696 54.840 -0.567 0.000 0.842 404 L CB 2.194 43.528 42.059 -1.208 0.000 1.239 404 L HN 1.089 nan 8.230 nan 0.000 0.406 405 T N -1.883 112.634 114.554 -0.061 0.000 2.916 405 T HA 0.650 5.009 4.350 0.015 0.000 0.292 405 T C -1.076 173.807 174.700 0.304 0.000 1.055 405 T CA -0.863 61.265 62.100 0.046 0.000 1.009 405 T CB 2.342 71.185 68.868 -0.042 0.000 1.118 405 T HN 0.596 nan 8.240 nan 0.000 0.497 406 H N 0.198 119.325 119.070 0.095 0.000 2.771 406 H HA 0.385 4.950 4.556 0.015 0.000 0.361 406 H C 1.356 176.680 175.328 -0.005 0.000 1.108 406 H CA -0.722 55.366 56.048 0.066 0.000 1.201 406 H CB 1.363 31.099 29.762 -0.043 0.000 1.681 406 H HN 0.899 nan 8.280 nan 0.000 0.534 407 H N 3.985 122.905 119.070 -0.251 0.000 2.489 407 H HA -0.057 4.508 4.556 0.015 0.000 0.295 407 H C 0.096 175.478 175.328 0.091 0.000 1.082 407 H CA 1.275 57.282 56.048 -0.069 0.000 1.295 407 H CB 0.245 29.943 29.762 -0.108 0.000 1.380 407 H HN 0.516 nan 8.280 nan 0.000 0.548 408 K N 0.029 120.374 120.400 -0.092 0.000 2.374 408 K HA 0.120 4.449 4.320 0.015 0.000 0.196 408 K C 0.166 176.781 176.600 0.026 0.000 1.023 408 K CA 0.111 56.398 56.287 0.001 0.000 1.103 408 K CB 0.444 32.985 32.500 0.068 0.000 0.848 408 K HN 0.124 nan 8.250 nan 0.000 0.528 409 C N 1.437 120.576 119.300 -0.268 0.000 2.176 409 C HA 0.494 4.963 4.460 0.015 0.000 0.329 409 C C 1.191 176.012 174.990 -0.282 0.000 1.113 409 C CA -0.518 58.110 59.018 -0.650 0.000 1.562 409 C CB -0.873 26.032 27.740 -1.391 0.000 2.040 409 C HN 0.602 nan 8.230 nan 0.000 0.460 410 G N 3.391 112.117 108.800 -0.123 0.000 3.342 410 G HA2 0.508 4.477 3.960 0.015 0.000 0.252 410 G HA3 0.508 4.477 3.960 0.015 0.000 0.252 410 G C 0.439 175.323 174.900 -0.027 0.000 1.011 410 G CA 0.712 45.776 45.100 -0.060 0.000 0.869 410 G HN 0.945 nan 8.290 nan 0.000 0.514 411 A N 0.437 123.249 122.820 -0.014 0.000 2.264 411 A HA 0.820 5.149 4.320 0.015 0.000 0.304 411 A C 0.736 178.324 177.584 0.006 0.000 1.100 411 A CA 0.155 52.203 52.037 0.019 0.000 0.839 411 A CB 0.619 19.654 19.000 0.059 0.000 1.121 411 A HN 1.050 nan 8.150 nan 0.000 0.496 412 A N 0.675 123.509 122.820 0.022 0.000 2.520 412 A HA 0.443 4.772 4.320 0.015 0.000 0.245 412 A C -0.039 177.566 177.584 0.035 0.000 1.072 412 A CA 0.147 52.202 52.037 0.030 0.000 0.761 412 A CB -0.487 18.538 19.000 0.041 0.000 1.004 412 A HN 0.650 nan 8.150 nan 0.000 0.499 413 I N 3.737 124.325 120.570 0.030 0.000 2.312 413 I HA 0.204 4.383 4.170 0.015 0.000 0.291 413 I C 1.236 177.390 176.117 0.062 0.000 1.031 413 I CA -0.452 60.870 61.300 0.038 0.000 1.293 413 I CB 1.139 39.139 38.000 0.000 0.000 1.403 413 I HN 0.739 nan 8.210 nan 0.000 0.484 414 R N 3.832 124.384 120.500 0.087 0.000 2.173 414 R HA 0.161 4.510 4.340 0.015 0.000 0.208 414 R C 0.335 176.682 176.300 0.078 0.000 1.035 414 R CA 0.583 56.759 56.100 0.126 0.000 1.004 414 R CB 0.150 30.590 30.300 0.232 0.000 0.917 414 R HN 0.661 nan 8.270 nan 0.000 0.462 415 Q N -0.345 119.495 119.800 0.067 0.000 2.527 415 Q HA 0.175 4.524 4.340 0.015 0.000 0.280 415 Q C -1.537 174.480 176.000 0.028 0.000 0.977 415 Q CA -0.391 55.436 55.803 0.041 0.000 0.837 415 Q CB 2.114 30.882 28.738 0.050 0.000 1.454 415 Q HN 0.109 nan 8.270 nan 0.000 0.387 416 T N -0.996 113.566 114.554 0.013 0.000 2.942 416 T HA 0.816 5.175 4.350 0.015 0.000 0.289 416 T C -0.579 174.122 174.700 0.001 0.000 1.044 416 T CA -0.744 61.330 62.100 -0.043 0.000 1.023 416 T CB 1.774 70.578 68.868 -0.106 0.000 1.123 416 T HN 0.360 nan 8.240 nan 0.000 0.512 417 S N 0.205 115.891 115.700 -0.022 0.000 2.572 417 S HA 0.635 5.114 4.470 0.015 0.000 0.274 417 S C -1.611 173.136 174.600 0.246 0.000 1.150 417 S CA -0.840 57.468 58.200 0.181 0.000 0.944 417 S CB 0.427 63.765 63.200 0.230 0.000 1.071 417 S HN 0.540 nan 8.310 nan 0.000 0.479 418 F N 3.162 123.385 119.950 0.456 0.000 2.384 418 F HA 0.428 4.963 4.527 0.014 0.000 0.338 418 F C 1.414 177.365 175.800 0.251 0.000 1.103 418 F CA -0.251 57.957 58.000 0.346 0.000 1.157 418 F CB 1.382 40.577 39.000 0.324 0.000 1.167 418 F HN 0.647 nan 8.300 nan 0.000 0.529 419 S N 2.597 118.089 115.700 -0.347 0.000 2.596 419 S HA 0.163 4.642 4.470 0.015 0.000 0.260 419 S C 1.358 175.854 174.600 -0.174 0.000 1.336 419 S CA -0.624 57.114 58.200 -0.771 0.000 0.993 419 S CB 0.822 63.436 63.200 -0.977 0.000 0.923 419 S HN 0.808 nan 8.310 nan 0.000 0.567 420 R N 0.631 120.915 120.500 -0.360 0.000 2.092 420 R HA -0.108 4.241 4.340 0.015 0.000 0.231 420 R C 1.065 177.077 176.300 -0.480 0.000 1.119 420 R CA 1.752 57.348 56.100 -0.840 0.000 0.970 420 R CB -0.557 29.280 30.300 -0.771 0.000 0.864 420 R HN 0.929 nan 8.270 nan 0.000 0.440 421 D N -0.857 119.387 120.400 -0.260 0.000 2.349 421 D HA -0.016 4.633 4.640 0.015 0.000 0.224 421 D C 0.173 176.451 176.300 -0.035 0.000 1.029 421 D CA 0.564 54.491 54.000 -0.121 0.000 0.879 421 D CB 0.165 40.909 40.800 -0.093 0.000 0.906 421 D HN 0.047 nan 8.370 nan 0.000 0.528 422 S N -1.595 114.094 115.700 -0.019 0.000 3.270 422 S HA -0.283 4.196 4.470 0.015 0.000 0.293 422 S C 1.405 176.137 174.600 0.220 0.000 1.278 422 S CA 1.059 59.333 58.200 0.124 0.000 1.038 422 S CB -2.408 60.832 63.200 0.067 0.000 1.218 422 S HN 0.656 nan 8.310 nan 0.000 0.659 423 S N -0.026 115.745 115.700 0.117 0.000 2.461 423 S HA 0.323 4.802 4.470 0.015 0.000 0.228 423 S C 0.501 175.254 174.600 0.254 0.000 1.005 423 S CA 0.184 58.461 58.200 0.129 0.000 0.942 423 S CB -0.135 63.096 63.200 0.051 0.000 0.776 423 S HN 0.660 nan 8.310 nan 0.000 0.514 424 I N 1.363 122.076 120.570 0.238 0.000 2.545 424 I HA 0.535 4.714 4.170 0.015 0.000 0.292 424 I C -1.366 174.902 176.117 0.251 0.000 1.040 424 I CA -1.108 60.358 61.300 0.277 0.000 1.068 424 I CB 2.228 40.353 38.000 0.208 0.000 1.251 424 I HN 0.093 nan 8.210 nan 0.000 0.424 425 L N 7.390 128.726 121.223 0.188 0.000 2.356 425 L HA 0.626 4.975 4.340 0.015 0.000 0.277 425 L C -1.260 175.622 176.870 0.019 0.000 0.996 425 L CA -0.238 54.508 54.840 -0.156 0.000 0.822 425 L CB 1.300 42.926 42.059 -0.722 0.000 1.256 425 L HN 0.334 nan 8.230 nan 0.000 0.413 426 I N 4.495 125.057 120.570 -0.013 0.000 2.412 426 I HA 0.695 4.874 4.170 0.015 0.000 0.296 426 I C 0.104 176.168 176.117 -0.088 0.000 0.987 426 I CA -0.558 60.671 61.300 -0.118 0.000 1.180 426 I CB 1.512 39.171 38.000 -0.568 0.000 1.340 426 I HN 0.818 nan 8.210 nan 0.000 0.455 427 A N 6.484 129.330 122.820 0.042 0.000 2.342 427 A HA 0.802 5.131 4.320 0.015 0.000 0.323 427 A C -0.529 177.141 177.584 0.145 0.000 1.125 427 A CA -0.515 51.564 52.037 0.070 0.000 0.785 427 A CB 1.685 20.740 19.000 0.091 0.000 1.221 427 A HN 0.560 nan 8.150 nan 0.000 0.463 428 V N -1.210 118.769 119.914 0.108 0.000 2.864 428 V HA 0.868 4.997 4.120 0.015 0.000 0.314 428 V C -0.205 175.967 176.094 0.130 0.000 1.073 428 V CA -0.856 61.524 62.300 0.132 0.000 0.956 428 V CB 0.892 32.774 31.823 0.098 0.000 1.023 428 V HN 1.006 nan 8.190 nan 0.000 0.435 429 C N 1.923 121.301 119.300 0.130 0.000 3.044 429 C HA 0.523 4.992 4.460 0.015 0.000 0.315 429 C C 1.205 176.213 174.990 0.031 0.000 1.320 429 C CA -0.209 58.870 59.018 0.101 0.000 1.582 429 C CB 1.879 29.726 27.740 0.179 0.000 2.039 429 C HN 1.031 nan 8.230 nan 0.000 0.466 430 D N 0.926 121.330 120.400 0.008 0.000 2.309 430 D HA -0.079 4.570 4.640 0.015 0.000 0.212 430 D C 1.078 177.364 176.300 -0.024 0.000 0.968 430 D CA 1.243 55.218 54.000 -0.043 0.000 0.882 430 D CB -0.088 40.702 40.800 -0.017 0.000 0.918 430 D HN 0.729 nan 8.370 nan 0.000 0.503 431 D N -1.119 119.292 120.400 0.018 0.000 2.427 431 D HA 0.285 4.934 4.640 0.015 0.000 0.224 431 D C 0.894 177.190 176.300 -0.006 0.000 1.157 431 D CA 0.272 54.282 54.000 0.017 0.000 0.828 431 D CB -0.167 40.659 40.800 0.044 0.000 0.974 431 D HN -0.007 nan 8.370 nan 0.000 0.498 432 A N -0.046 122.769 122.820 -0.009 0.000 2.979 432 A HA -0.214 4.115 4.320 0.015 0.000 0.260 432 A C 0.878 178.430 177.584 -0.054 0.000 1.282 432 A CA 1.024 53.034 52.037 -0.045 0.000 0.971 432 A CB -2.593 16.262 19.000 -0.242 0.000 1.124 432 A HN 0.781 nan 8.150 nan 0.000 0.826 433 S N -0.895 114.808 115.700 0.006 0.000 2.601 433 S HA 0.770 5.249 4.470 0.015 0.000 0.271 433 S C -0.078 174.486 174.600 -0.060 0.000 1.305 433 S CA -0.184 57.981 58.200 -0.058 0.000 1.022 433 S CB 1.650 64.898 63.200 0.079 0.000 0.940 433 S HN 0.762 nan 8.310 nan 0.000 0.525 434 I N 1.232 121.593 120.570 -0.348 0.000 2.498 434 I HA 0.411 4.590 4.170 0.015 0.000 0.290 434 I C -1.478 174.284 176.117 -0.593 0.000 1.032 434 I CA -0.506 60.628 61.300 -0.276 0.000 1.073 434 I CB 1.687 39.527 38.000 -0.267 0.000 1.251 434 I HN 0.704 nan 8.210 nan 0.000 0.426 435 W N 5.519 126.757 121.300 -0.103 0.000 2.600 435 W HA 0.573 5.242 4.660 0.015 0.000 0.325 435 W C -0.074 176.390 176.519 -0.093 0.000 1.034 435 W CA -0.575 56.708 57.345 -0.103 0.000 1.226 435 W CB 1.371 30.860 29.460 0.048 0.000 1.379 435 W HN 0.254 nan 8.180 nan 0.000 0.466 436 R N 2.490 122.954 120.500 -0.061 0.000 2.294 436 R HA 0.466 4.815 4.340 0.015 0.000 0.319 436 R C -1.504 174.712 176.300 -0.140 0.000 0.984 436 R CA -0.557 55.522 56.100 -0.035 0.000 0.861 436 R CB 0.810 31.083 30.300 -0.045 0.000 1.104 436 R HN 0.599 nan 8.270 nan 0.000 0.451 437 W N 3.511 124.856 121.300 0.075 0.000 2.538 437 W HA 0.312 4.981 4.660 0.014 0.000 0.322 437 W C -0.827 175.868 176.519 0.293 0.000 1.028 437 W CA -0.531 56.902 57.345 0.147 0.000 1.228 437 W CB 1.795 31.263 29.460 0.013 0.000 1.356 437 W HN 0.439 nan 8.180 nan 0.000 0.452 438 D N 2.090 122.774 120.400 0.475 0.000 2.198 438 D HA 0.404 5.053 4.640 0.015 0.000 0.247 438 D C 0.334 176.820 176.300 0.310 0.000 1.010 438 D CA -0.723 53.500 54.000 0.373 0.000 0.880 438 D CB 1.423 42.335 40.800 0.186 0.000 1.209 438 D HN 0.125 nan 8.370 nan 0.000 0.451 439 R N 0.000 120.552 120.500 0.086 0.000 2.786 439 R HA 0.000 4.349 4.340 0.015 0.000 0.208 439 R CA 0.000 55.942 56.100 -0.263 0.000 0.921 439 R CB 0.000 30.074 30.300 -0.377 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535