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 3jpx_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 0.000 174.501 174.600 -0.165 0.000 1.055 81 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 81 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 82 F N 3.548 123.580 119.950 0.135 0.000 2.396 82 F HA 0.718 5.253 4.527 0.013 0.000 0.343 82 F C 0.662 176.688 175.800 0.377 0.000 1.104 82 F CA -0.183 57.966 58.000 0.248 0.000 1.161 82 F CB 1.023 40.161 39.000 0.231 0.000 1.146 82 F HN 0.180 nan 8.300 nan 0.000 0.522 83 K N 2.230 122.960 120.400 0.550 0.000 2.316 83 K HA 0.299 4.627 4.320 0.014 0.000 0.251 83 K C -1.108 175.599 176.600 0.179 0.000 0.934 83 K CA -0.695 55.828 56.287 0.394 0.000 0.802 83 K CB 2.139 34.749 32.500 0.184 0.000 1.171 83 K HN 0.696 nan 8.250 nan 0.000 0.426 84 C N 3.645 122.723 119.300 -0.370 0.000 2.555 84 C HA 0.205 4.673 4.460 0.014 0.000 0.385 84 C C 1.702 176.482 174.990 -0.350 0.000 1.296 84 C CA -0.407 58.024 59.018 -0.979 0.000 1.757 84 C CB -1.517 25.362 27.740 -1.436 0.000 2.445 84 C HN 0.610 nan 8.230 nan 0.000 0.571 85 V N 3.174 122.945 119.914 -0.238 0.000 3.661 85 V HA 0.418 4.547 4.120 0.014 0.000 0.271 85 V C 0.464 176.482 176.094 -0.127 0.000 1.315 85 V CA 0.534 62.771 62.300 -0.104 0.000 1.072 85 V CB -0.755 31.057 31.823 -0.017 0.000 0.830 85 V HN 0.825 nan 8.190 nan 0.000 0.443 86 N N -0.094 118.481 118.700 -0.209 0.000 3.127 86 N HA 0.567 5.316 4.740 0.014 0.000 0.239 86 N C -1.354 173.911 175.510 -0.408 0.000 1.407 86 N CA 0.556 53.463 53.050 -0.238 0.000 0.891 86 N CB 2.269 40.670 38.487 -0.143 0.000 1.447 86 N HN 0.550 nan 8.380 nan 0.000 0.507 87 S N -0.161 115.217 115.700 -0.537 0.000 2.565 87 S HA 0.879 5.357 4.470 0.014 0.000 0.269 87 S C -1.278 172.959 174.600 -0.605 0.000 1.153 87 S CA -0.744 56.936 58.200 -0.866 0.000 0.835 87 S CB 1.397 63.510 63.200 -1.812 0.000 1.122 87 S HN 0.811 nan 8.310 nan 0.000 0.462 88 L N -1.501 119.378 121.223 -0.574 0.000 2.654 88 L HA 0.882 5.230 4.340 0.014 0.000 0.257 88 L C -1.284 175.391 176.870 -0.325 0.000 1.093 88 L CA -0.981 53.645 54.840 -0.357 0.000 0.903 88 L CB 1.549 43.469 42.059 -0.231 0.000 1.520 88 L HN 0.950 nan 8.230 nan 0.000 0.402 89 K N -0.065 120.212 120.400 -0.206 0.000 2.464 89 K HA 0.504 4.832 4.320 0.014 0.000 0.253 89 K C -1.330 175.186 176.600 -0.139 0.000 0.933 89 K CA -0.488 55.698 56.287 -0.168 0.000 0.801 89 K CB 2.160 34.574 32.500 -0.143 0.000 1.271 89 K HN 0.800 nan 8.250 nan 0.000 0.430 90 E N 1.625 121.715 120.200 -0.184 0.000 2.319 90 E HA 0.004 4.362 4.350 0.014 0.000 0.268 90 E C 0.030 176.429 176.600 -0.335 0.000 1.050 90 E CA -0.195 56.076 56.400 -0.215 0.000 0.878 90 E CB 1.182 30.739 29.700 -0.238 0.000 1.066 90 E HN 0.707 nan 8.360 nan 0.000 0.406 91 D N 0.303 120.590 120.400 -0.189 0.000 2.309 91 D HA -0.223 4.426 4.640 0.014 0.000 0.212 91 D C 1.347 177.589 176.300 -0.096 0.000 0.968 91 D CA 1.353 55.286 54.000 -0.112 0.000 0.882 91 D CB -0.175 40.606 40.800 -0.031 0.000 0.918 91 D HN 0.608 nan 8.370 nan 0.000 0.503 92 H N -1.250 117.822 119.070 0.004 0.000 2.529 92 H HA 0.208 4.772 4.556 0.014 0.000 0.277 92 H C 0.376 175.699 175.328 -0.008 0.000 0.999 92 H CA 0.539 56.585 56.048 -0.002 0.000 1.256 92 H CB -0.958 28.805 29.762 0.002 0.000 1.402 92 H HN 0.092 nan 8.280 nan 0.000 0.566 93 N N 0.074 118.713 118.700 -0.103 0.000 2.678 93 N HA -0.226 4.522 4.740 0.014 0.000 0.250 93 N C -0.718 174.858 175.510 0.110 0.000 1.136 93 N CA 0.868 53.911 53.050 -0.012 0.000 0.757 93 N CB -0.521 37.964 38.487 -0.005 0.000 1.135 93 N HN 0.493 nan 8.380 nan 0.000 0.565 94 Q N -0.292 119.716 119.800 0.347 0.000 2.212 94 Q HA 0.435 4.783 4.340 0.014 0.000 0.238 94 Q C -2.329 173.693 176.000 0.036 0.000 0.955 94 Q CA -1.849 54.041 55.803 0.145 0.000 0.906 94 Q CB 0.194 28.963 28.738 0.052 0.000 1.215 94 Q HN -0.007 nan 8.270 nan 0.000 0.478 95 P HA 0.023 nan 4.420 nan 0.000 0.265 95 P C -0.526 176.491 177.300 -0.472 0.000 1.193 95 P CA 0.324 63.145 63.100 -0.465 0.000 0.765 95 P CB 0.310 31.404 31.700 -1.009 0.000 0.823 96 L N 4.138 125.235 121.223 -0.211 0.000 2.342 96 L HA 0.190 4.538 4.340 0.014 0.000 0.285 96 L C 0.936 177.762 176.870 -0.073 0.000 1.095 96 L CA -0.159 54.644 54.840 -0.061 0.000 0.843 96 L CB -0.217 41.895 42.059 0.089 0.000 1.201 96 L HN 0.390 nan 8.230 nan 0.000 0.445 97 F N 1.364 121.425 119.950 0.185 0.000 2.569 97 F HA 0.228 4.763 4.527 0.013 0.000 0.295 97 F C 1.481 177.418 175.800 0.228 0.000 1.115 97 F CA -0.217 57.915 58.000 0.221 0.000 1.450 97 F CB 0.274 39.420 39.000 0.245 0.000 1.107 97 F HN 0.437 nan 8.300 nan 0.000 0.563 98 G N -0.682 108.335 108.800 0.361 0.000 2.696 98 G HA2 0.544 4.512 3.960 0.014 0.000 0.295 98 G HA3 0.544 4.512 3.960 0.014 0.000 0.295 98 G C -2.086 172.932 174.900 0.196 0.000 1.398 98 G CA -0.694 44.555 45.100 0.248 0.000 0.920 98 G HN -0.124 nan 8.290 nan 0.000 0.492 99 V N 0.462 120.466 119.914 0.152 0.000 2.888 99 V HA 0.802 4.930 4.120 0.014 0.000 0.309 99 V C -1.696 174.488 176.094 0.151 0.000 1.114 99 V CA -0.716 61.673 62.300 0.150 0.000 0.940 99 V CB 2.129 33.984 31.823 0.054 0.000 1.021 99 V HN 0.744 nan 8.190 nan 0.000 0.426 100 Q N 5.053 124.997 119.800 0.240 0.000 2.271 100 Q HA 0.424 4.772 4.340 0.014 0.000 0.268 100 Q C -1.239 174.972 176.000 0.352 0.000 1.021 100 Q CA -0.303 55.671 55.803 0.286 0.000 0.802 100 Q CB 2.394 31.374 28.738 0.403 0.000 1.282 100 Q HN 0.733 nan 8.270 nan 0.000 0.431 101 F N 1.865 121.916 119.950 0.168 0.000 2.506 101 F HA 0.032 4.566 4.527 0.012 0.000 0.351 101 F C 1.345 176.899 175.800 -0.410 0.000 1.136 101 F CA 0.198 58.243 58.000 0.077 0.000 1.298 101 F CB 0.483 39.619 39.000 0.226 0.000 1.145 101 F HN 0.405 nan 8.300 nan 0.000 0.593 102 N N 2.919 121.277 118.700 -0.570 0.000 2.402 102 N HA 0.005 4.754 4.740 0.014 0.000 0.252 102 N C -0.069 175.280 175.510 -0.267 0.000 1.118 102 N CA -0.266 52.040 53.050 -1.240 0.000 0.945 102 N CB 0.112 37.562 38.487 -1.728 0.000 1.147 102 N HN 0.424 nan 8.380 nan 0.000 0.495 103 W N 1.872 122.943 121.300 -0.382 0.000 3.180 103 W HA 0.117 4.784 4.660 0.011 0.000 0.254 103 W C 0.376 176.633 176.519 -0.437 0.000 1.318 103 W CA -0.050 57.093 57.345 -0.336 0.000 1.608 103 W CB -0.667 28.652 29.460 -0.236 0.000 1.124 103 W HN 0.755 nan 8.180 nan 0.000 0.694 104 H N -1.837 117.299 119.070 0.112 0.000 2.520 104 H HA 0.200 4.768 4.556 0.020 0.000 0.284 104 H C 1.116 176.438 175.328 -0.011 0.000 1.037 104 H CA -0.141 55.946 56.048 0.065 0.000 1.168 104 H CB 0.122 29.992 29.762 0.180 0.000 1.497 104 H HN -0.299 nan 8.280 nan 0.000 0.547 105 S N 1.963 117.669 115.700 0.009 0.000 2.561 105 S HA -0.036 4.442 4.470 0.014 0.000 0.294 105 S C 0.486 175.087 174.600 0.001 0.000 1.294 105 S CA 0.040 58.236 58.200 -0.006 0.000 1.055 105 S CB 0.390 63.577 63.200 -0.023 0.000 0.819 105 S HN 0.342 nan 8.310 nan 0.000 0.503 106 K N 2.480 122.888 120.400 0.013 0.000 2.185 106 K HA 0.120 4.448 4.320 0.014 0.000 0.271 106 K C 0.382 176.977 176.600 -0.009 0.000 1.013 106 K CA -0.407 55.883 56.287 0.004 0.000 0.943 106 K CB 0.517 33.032 32.500 0.025 0.000 0.998 106 K HN 0.661 nan 8.250 nan 0.000 0.468 107 E N 0.448 120.636 120.200 -0.020 0.000 2.652 107 E HA -0.126 4.232 4.350 0.014 0.000 0.255 107 E C 0.694 177.288 176.600 -0.010 0.000 0.952 107 E CA 1.039 57.425 56.400 -0.023 0.000 0.947 107 E CB 0.005 29.690 29.700 -0.025 0.000 0.912 107 E HN 0.803 nan 8.360 nan 0.000 0.489 108 G N 4.066 112.859 108.800 -0.010 0.000 2.205 108 G HA2 -0.249 3.719 3.960 0.014 0.000 0.261 108 G HA3 -0.249 3.719 3.960 0.014 0.000 0.261 108 G C -0.047 174.859 174.900 0.010 0.000 0.980 108 G CA 0.325 45.426 45.100 0.001 0.000 0.632 108 G HN 0.642 nan 8.290 nan 0.000 0.533 109 D N 1.735 122.141 120.400 0.009 0.000 2.339 109 D HA 0.512 5.160 4.640 0.014 0.000 0.245 109 D C -1.610 174.694 176.300 0.007 0.000 1.115 109 D CA -0.952 53.059 54.000 0.018 0.000 0.917 109 D CB 0.686 41.500 40.800 0.022 0.000 1.192 109 D HN 0.156 nan 8.370 nan 0.000 0.428 110 P HA 0.143 nan 4.420 nan 0.000 0.272 110 P C -0.268 177.030 177.300 -0.002 0.000 1.230 110 P CA -0.367 62.702 63.100 -0.052 0.000 0.788 110 P CB 0.553 32.160 31.700 -0.155 0.000 0.949 111 L N 1.140 122.381 121.223 0.031 0.000 2.410 111 L HA 0.275 4.623 4.340 0.014 0.000 0.273 111 L C -0.037 176.993 176.870 0.267 0.000 1.152 111 L CA -0.232 54.719 54.840 0.184 0.000 0.855 111 L CB 0.364 42.560 42.059 0.228 0.000 1.129 111 L HN 0.081 nan 8.230 nan 0.000 0.463 112 V N 4.216 124.296 119.914 0.278 0.000 2.656 112 V HA 0.534 4.662 4.120 0.014 0.000 0.307 112 V C -0.497 175.667 176.094 0.117 0.000 1.051 112 V CA -0.551 61.820 62.300 0.119 0.000 0.893 112 V CB 1.909 33.740 31.823 0.013 0.000 0.999 112 V HN 0.581 nan 8.190 nan 0.000 0.426 113 F N 2.290 122.208 119.950 -0.052 0.000 2.603 113 F HA 1.000 5.535 4.527 0.014 0.000 0.317 113 F C -0.196 175.745 175.800 0.235 0.000 1.066 113 F CA -1.267 56.663 58.000 -0.117 0.000 0.941 113 F CB 1.662 40.172 39.000 -0.817 0.000 1.291 113 F HN 0.584 nan 8.300 nan 0.000 0.472 114 A N 1.276 124.416 122.820 0.533 0.000 2.337 114 A HA 0.788 5.116 4.320 0.014 0.000 0.329 114 A C -0.429 177.389 177.584 0.390 0.000 1.146 114 A CA -0.246 52.010 52.037 0.365 0.000 0.800 114 A CB 0.864 19.990 19.000 0.210 0.000 1.220 114 A HN 1.117 nan 8.150 nan 0.000 0.472 115 T N -1.014 113.743 114.554 0.339 0.000 2.885 115 T HA 0.727 5.086 4.350 0.014 0.000 0.285 115 T C -0.369 174.469 174.700 0.231 0.000 1.019 115 T CA -0.349 61.944 62.100 0.322 0.000 1.010 115 T CB 1.061 70.168 68.868 0.398 0.000 1.022 115 T HN 1.637 nan 8.240 nan 0.000 0.466 116 V N -1.042 119.007 119.914 0.226 0.000 2.656 116 V HA 1.045 5.174 4.120 0.014 0.000 0.307 116 V C 0.140 176.392 176.094 0.263 0.000 1.051 116 V CA -0.348 62.092 62.300 0.232 0.000 0.893 116 V CB 1.031 32.984 31.823 0.217 0.000 0.999 116 V HN 1.589 nan 8.190 nan 0.000 0.426 117 G N 0.635 109.568 108.800 0.222 0.000 2.387 117 G HA2 0.606 4.574 3.960 0.014 0.000 0.294 117 G HA3 0.606 4.574 3.960 0.014 0.000 0.294 117 G C -0.505 174.310 174.900 -0.143 0.000 1.509 117 G CA 0.584 45.732 45.100 0.081 0.000 0.806 117 G HN 1.831 nan 8.290 nan 0.000 0.546 118 S N -0.727 114.831 115.700 -0.236 0.000 3.469 118 S HA -0.301 4.177 4.470 0.014 0.000 0.628 118 S C 1.246 175.750 174.600 -0.159 0.000 2.687 118 S CA 2.097 60.127 58.200 -0.282 0.000 3.829 118 S CB -0.878 61.944 63.200 -0.631 0.000 0.258 118 S HN 2.347 nan 8.310 nan 0.000 1.222 119 N N 2.023 120.608 118.700 -0.193 0.000 2.327 119 N HA 0.193 4.941 4.740 0.014 0.000 0.231 119 N C 0.064 175.570 175.510 -0.007 0.000 1.130 119 N CA 0.173 53.064 53.050 -0.266 0.000 0.845 119 N CB -0.567 37.753 38.487 -0.278 0.000 1.073 119 N HN 0.842 nan 8.380 nan 0.000 0.496 120 R N -1.577 119.038 120.500 0.191 0.000 2.888 120 R HA 0.759 5.107 4.340 0.014 0.000 0.264 120 R C -1.445 175.054 176.300 0.333 0.000 1.045 120 R CA -0.924 55.351 56.100 0.291 0.000 0.962 120 R CB 1.333 31.698 30.300 0.109 0.000 1.210 120 R HN -0.150 nan 8.270 nan 0.000 0.479 121 V N 0.017 120.048 119.914 0.195 0.000 2.735 121 V HA 0.588 4.717 4.120 0.014 0.000 0.310 121 V C -0.629 175.497 176.094 0.053 0.000 1.061 121 V CA -0.804 61.541 62.300 0.076 0.000 0.913 121 V CB 1.904 33.686 31.823 -0.067 0.000 1.005 121 V HN 0.915 nan 8.190 nan 0.000 0.428 122 T N 4.731 119.309 114.554 0.040 0.000 2.876 122 T HA 0.738 5.097 4.350 0.014 0.000 0.289 122 T C -0.919 173.664 174.700 -0.195 0.000 1.014 122 T CA -0.429 61.609 62.100 -0.103 0.000 0.986 122 T CB 1.738 70.532 68.868 -0.123 0.000 1.021 122 T HN 0.323 nan 8.240 nan 0.000 0.458 123 L N 2.800 123.826 121.223 -0.329 0.000 2.325 123 L HA 0.637 4.986 4.340 0.014 0.000 0.278 123 L C -1.077 175.420 176.870 -0.621 0.000 1.023 123 L CA -0.575 54.096 54.840 -0.283 0.000 0.811 123 L CB 0.763 42.779 42.059 -0.071 0.000 1.249 123 L HN 0.641 nan 8.230 nan 0.000 0.431 124 Y N 0.227 120.244 120.300 -0.471 0.000 2.512 124 Y HA 0.513 5.071 4.550 0.014 0.000 0.348 124 Y C -0.190 175.472 175.900 -0.396 0.000 0.990 124 Y CA -0.823 56.974 58.100 -0.504 0.000 1.033 124 Y CB 1.979 39.904 38.460 -0.892 0.000 1.259 124 Y HN 0.468 nan 8.280 nan 0.000 0.461 125 E N 1.089 121.309 120.200 0.033 0.000 2.166 125 E HA 0.467 4.825 4.350 0.014 0.000 0.275 125 E C -1.397 175.284 176.600 0.134 0.000 0.941 125 E CA -0.633 55.812 56.400 0.074 0.000 0.784 125 E CB 0.928 30.718 29.700 0.150 0.000 1.115 125 E HN 0.634 nan 8.360 nan 0.000 0.399 126 C N 4.867 124.230 119.300 0.104 0.000 2.482 126 C HA 0.357 4.825 4.460 0.014 0.000 0.378 126 C C 0.141 175.036 174.990 -0.159 0.000 1.284 126 C CA -0.473 58.624 59.018 0.132 0.000 1.826 126 C CB -0.937 26.975 27.740 0.288 0.000 2.473 126 C HN 0.676 nan 8.230 nan 0.000 0.562 127 H N 0.510 119.656 119.070 0.127 0.000 2.869 127 H HA 0.448 5.012 4.556 0.013 0.000 0.342 127 H C 0.218 175.592 175.328 0.077 0.000 1.250 127 H CA -0.260 55.842 56.048 0.089 0.000 1.217 127 H CB 1.744 31.546 29.762 0.067 0.000 1.917 127 H HN 0.635 nan 8.280 nan 0.000 0.586 128 S N -0.057 115.764 115.700 0.202 0.000 2.596 128 S HA -0.006 4.472 4.470 0.014 0.000 0.260 128 S C 0.174 174.833 174.600 0.098 0.000 1.336 128 S CA -0.463 57.809 58.200 0.118 0.000 0.993 128 S CB 0.653 63.908 63.200 0.093 0.000 0.923 128 S HN 0.671 nan 8.310 nan 0.000 0.567 129 Q N -0.215 119.626 119.800 0.068 0.000 2.481 129 Q HA -0.127 4.221 4.340 0.014 0.000 0.272 129 Q C 1.013 177.041 176.000 0.046 0.000 1.157 129 Q CA 1.408 57.240 55.803 0.048 0.000 0.935 129 Q CB -2.135 26.625 28.738 0.036 0.000 1.338 129 Q HN 1.906 nan 8.270 nan 0.000 0.494 130 G N -0.838 107.999 108.800 0.061 0.000 2.189 130 G HA2 -0.417 3.551 3.960 0.014 0.000 0.267 130 G HA3 -0.417 3.551 3.960 0.014 0.000 0.267 130 G C 0.007 174.942 174.900 0.058 0.000 0.975 130 G CA 0.308 45.437 45.100 0.048 0.000 0.644 130 G HN 0.559 nan 8.290 nan 0.000 0.537 131 E N 0.124 120.378 120.200 0.090 0.000 2.465 131 E HA 0.297 4.656 4.350 0.014 0.000 0.260 131 E C 0.104 176.794 176.600 0.150 0.000 0.980 131 E CA -0.084 56.378 56.400 0.104 0.000 0.927 131 E CB 0.074 29.848 29.700 0.122 0.000 0.934 131 E HN 0.386 nan 8.360 nan 0.000 0.459 132 I N 5.753 126.391 120.570 0.114 0.000 2.428 132 I HA 0.218 4.396 4.170 0.014 0.000 0.279 132 I C 0.198 176.421 176.117 0.176 0.000 1.040 132 I CA -0.398 60.990 61.300 0.147 0.000 1.171 132 I CB 0.984 39.014 38.000 0.050 0.000 1.312 132 I HN 0.338 nan 8.210 nan 0.000 0.470 133 R N 5.707 126.342 120.500 0.226 0.000 2.242 133 R HA 0.304 4.652 4.340 0.014 0.000 0.334 133 R C -0.492 175.907 176.300 0.165 0.000 1.071 133 R CA -0.829 55.376 56.100 0.174 0.000 0.922 133 R CB 0.649 31.055 30.300 0.176 0.000 1.023 133 R HN 0.478 nan 8.270 nan 0.000 0.458 134 L N 5.324 126.629 121.223 0.136 0.000 2.499 134 L HA -0.027 4.321 4.340 0.014 0.000 0.273 134 L C -0.274 176.532 176.870 -0.108 0.000 1.195 134 L CA 0.507 55.326 54.840 -0.035 0.000 0.882 134 L CB 0.582 42.637 42.059 -0.007 0.000 1.133 134 L HN 0.725 nan 8.230 nan 0.000 0.483 135 L N 3.168 124.258 121.223 -0.221 0.000 2.985 135 L HA 0.451 4.799 4.340 0.014 0.000 0.177 135 L C 0.223 177.014 176.870 -0.133 0.000 1.387 135 L CA 0.689 55.447 54.840 -0.136 0.000 0.982 135 L CB -0.672 41.315 42.059 -0.122 0.000 1.376 135 L HN 0.832 nan 8.230 nan 0.000 0.603 136 Q N -1.262 118.443 119.800 -0.157 0.000 2.479 136 Q HA 0.409 4.758 4.340 0.014 0.000 0.276 136 Q C -1.766 174.174 176.000 -0.100 0.000 0.989 136 Q CA -0.307 55.435 55.803 -0.100 0.000 0.864 136 Q CB 1.978 30.686 28.738 -0.050 0.000 1.444 136 Q HN 0.224 nan 8.270 nan 0.000 0.388 137 S N 1.260 116.924 115.700 -0.061 0.000 2.621 137 S HA 0.501 4.979 4.470 0.014 0.000 0.302 137 S C -1.584 173.042 174.600 0.044 0.000 1.093 137 S CA -0.464 57.724 58.200 -0.020 0.000 1.017 137 S CB 0.899 64.090 63.200 -0.014 0.000 1.077 137 S HN 0.506 nan 8.310 nan 0.000 0.517 138 Y N 1.781 122.058 120.300 -0.038 0.000 2.328 138 Y HA 0.602 5.162 4.550 0.016 0.000 0.337 138 Y C -1.058 174.872 175.900 0.050 0.000 1.008 138 Y CA -0.561 57.531 58.100 -0.015 0.000 1.129 138 Y CB 0.637 39.066 38.460 -0.051 0.000 1.185 138 Y HN 0.330 nan 8.280 nan 0.000 0.476 139 V N 6.626 126.185 119.914 -0.592 0.000 2.409 139 V HA 0.162 4.291 4.120 0.014 0.000 0.291 139 V C -0.237 175.501 176.094 -0.594 0.000 1.020 139 V CA -1.176 60.904 62.300 -0.366 0.000 0.848 139 V CB 1.475 33.174 31.823 -0.208 0.000 0.990 139 V HN 0.800 nan 8.190 nan 0.000 0.430 140 D N 3.222 123.456 120.400 -0.278 0.000 2.414 140 D HA 0.180 4.828 4.640 0.014 0.000 0.242 140 D C 1.190 177.373 176.300 -0.196 0.000 1.129 140 D CA 0.487 54.377 54.000 -0.184 0.000 0.885 140 D CB 2.124 42.863 40.800 -0.102 0.000 1.198 140 D HN 0.639 nan 8.370 nan 0.000 0.437 141 A N 3.637 126.372 122.820 -0.142 0.000 1.978 141 A HA -0.174 4.154 4.320 0.014 0.000 0.220 141 A C 1.023 178.544 177.584 -0.105 0.000 1.170 141 A CA 1.048 53.018 52.037 -0.110 0.000 0.636 141 A CB -0.050 18.906 19.000 -0.074 0.000 0.810 141 A HN 0.611 nan 8.150 nan 0.000 0.448 142 D N -0.492 119.838 120.400 -0.116 0.000 2.339 142 D HA 0.500 5.148 4.640 0.014 0.000 0.241 142 D C 1.038 177.253 176.300 -0.142 0.000 1.183 142 D CA 0.482 54.410 54.000 -0.120 0.000 0.859 142 D CB 1.248 41.973 40.800 -0.125 0.000 1.067 142 D HN 0.129 nan 8.370 nan 0.000 0.484 143 A N 4.025 126.778 122.820 -0.112 0.000 2.067 143 A HA -0.135 4.193 4.320 0.014 0.000 0.219 143 A C 1.438 178.953 177.584 -0.115 0.000 1.158 143 A CA 0.938 52.910 52.037 -0.107 0.000 0.661 143 A CB 0.045 18.999 19.000 -0.075 0.000 0.801 143 A HN 0.536 nan 8.150 nan 0.000 0.452 144 D N -0.328 120.003 120.400 -0.114 0.000 2.340 144 D HA 0.061 4.710 4.640 0.014 0.000 0.220 144 D C 0.615 176.816 176.300 -0.164 0.000 1.039 144 D CA 0.233 54.166 54.000 -0.112 0.000 0.866 144 D CB -0.008 40.742 40.800 -0.083 0.000 0.913 144 D HN 0.550 nan 8.370 nan 0.000 0.523 145 E N 1.428 121.485 120.200 -0.238 0.000 2.415 145 E HA 0.052 4.411 4.350 0.014 0.000 0.262 145 E C -0.349 176.008 176.600 -0.406 0.000 1.038 145 E CA -0.072 56.100 56.400 -0.381 0.000 0.921 145 E CB 0.385 29.753 29.700 -0.554 0.000 0.950 145 E HN -0.190 nan 8.360 nan 0.000 0.438 146 N N 3.901 122.337 118.700 -0.439 0.000 2.549 146 N HA 0.183 4.932 4.740 0.014 0.000 0.281 146 N C -1.815 173.490 175.510 -0.341 0.000 1.084 146 N CA -0.541 52.341 53.050 -0.281 0.000 0.862 146 N CB 0.066 38.548 38.487 -0.007 0.000 1.333 146 N HN 0.230 nan 8.380 nan 0.000 0.523 147 F N 2.911 122.842 119.950 -0.032 0.000 2.484 147 F HA 0.210 4.746 4.527 0.016 0.000 0.360 147 F C 0.905 176.867 175.800 0.269 0.000 1.101 147 F CA -0.100 57.896 58.000 -0.005 0.000 1.251 147 F CB 0.455 39.485 39.000 0.049 0.000 1.132 147 F HN 0.483 nan 8.300 nan 0.000 0.570 148 Y N -0.173 120.309 120.300 0.304 0.000 2.581 148 Y HA 0.167 4.725 4.550 0.014 0.000 0.271 148 Y C 1.202 177.276 175.900 0.291 0.000 1.100 148 Y CA 0.045 58.274 58.100 0.214 0.000 1.281 148 Y CB -0.009 38.424 38.460 -0.044 0.000 1.237 148 Y HN 0.494 nan 8.280 nan 0.000 0.514 149 T N 0.216 114.988 114.554 0.364 0.000 2.894 149 T HA 0.654 5.013 4.350 0.014 0.000 0.309 149 T C -1.251 173.503 174.700 0.090 0.000 1.208 149 T CA -0.439 61.802 62.100 0.236 0.000 1.016 149 T CB 0.872 69.873 68.868 0.223 0.000 1.192 149 T HN 0.220 nan 8.240 nan 0.000 0.491 150 C N 1.665 120.998 119.300 0.054 0.000 3.291 150 C HA 1.058 5.527 4.460 0.014 0.000 0.316 150 C C -0.827 174.159 174.990 -0.006 0.000 1.391 150 C CA -0.463 58.526 59.018 -0.049 0.000 1.394 150 C CB 0.702 28.358 27.740 -0.140 0.000 1.744 150 C HN 1.351 nan 8.230 nan 0.000 0.461 151 A N -0.010 122.796 122.820 -0.024 0.000 2.566 151 A HA 0.760 5.088 4.320 0.014 0.000 0.297 151 A C -1.798 175.919 177.584 0.222 0.000 1.059 151 A CA -0.325 51.816 52.037 0.172 0.000 0.691 151 A CB 0.562 19.721 19.000 0.264 0.000 1.282 151 A HN 0.961 nan 8.150 nan 0.000 0.401 152 W N 0.706 122.172 121.300 0.276 0.000 2.449 152 W HA 0.727 5.392 4.660 0.008 0.000 0.331 152 W C 0.789 177.315 176.519 0.011 0.000 1.119 152 W CA 0.336 57.796 57.345 0.191 0.000 1.240 152 W CB 2.154 31.751 29.460 0.229 0.000 1.251 152 W HN 0.836 nan 8.180 nan 0.000 0.576 153 T N 0.673 115.187 114.554 -0.067 0.000 2.618 153 T HA 0.600 4.958 4.350 0.014 0.000 0.293 153 T C -1.838 172.640 174.700 -0.369 0.000 1.093 153 T CA -0.593 61.116 62.100 -0.652 0.000 1.061 153 T CB 0.576 68.433 68.868 -1.684 0.000 1.498 153 T HN 0.258 nan 8.240 nan 0.000 0.494 154 Y N -0.371 119.664 120.300 -0.442 0.000 2.581 154 Y HA 0.663 5.215 4.550 0.003 0.000 0.345 154 Y C -0.395 175.416 175.900 -0.148 0.000 1.036 154 Y CA -1.421 56.549 58.100 -0.217 0.000 1.042 154 Y CB 0.696 39.021 38.460 -0.224 0.000 1.289 154 Y HN 0.472 nan 8.280 nan 0.000 0.471 155 D N 1.341 121.794 120.400 0.087 0.000 2.450 155 D HA -0.009 4.639 4.640 0.014 0.000 0.247 155 D C 0.947 177.310 176.300 0.104 0.000 1.162 155 D CA 0.805 54.834 54.000 0.049 0.000 0.879 155 D CB 1.304 42.146 40.800 0.070 0.000 1.163 155 D HN 0.815 nan 8.370 nan 0.000 0.472 156 S N 3.395 119.122 115.700 0.045 0.000 2.489 156 S HA -0.088 4.390 4.470 0.014 0.000 0.228 156 S C 1.248 175.893 174.600 0.076 0.000 0.995 156 S CA 0.233 58.491 58.200 0.098 0.000 0.934 156 S CB 0.123 63.348 63.200 0.043 0.000 0.771 156 S HN 0.482 nan 8.310 nan 0.000 0.522 157 N N 1.984 120.708 118.700 0.041 0.000 2.220 157 N HA -0.029 4.719 4.740 0.014 0.000 0.182 157 N C 1.883 177.376 175.510 -0.029 0.000 1.023 157 N CA 1.988 55.044 53.050 0.011 0.000 0.856 157 N CB -0.591 37.905 38.487 0.013 0.000 0.997 157 N HN 0.776 nan 8.380 nan 0.000 0.429 158 T N -1.955 112.563 114.554 -0.061 0.000 3.060 158 T HA 0.085 4.443 4.350 0.014 0.000 0.249 158 T C 1.089 175.565 174.700 -0.373 0.000 1.079 158 T CA 0.880 62.852 62.100 -0.212 0.000 1.013 158 T CB -0.026 68.712 68.868 -0.217 0.000 0.975 158 T HN 0.235 nan 8.240 nan 0.000 0.518 159 S N 0.072 115.679 115.700 -0.156 0.000 2.981 159 S HA -0.247 4.231 4.470 0.014 0.000 0.274 159 S C 0.008 174.568 174.600 -0.068 0.000 1.297 159 S CA 0.844 58.964 58.200 -0.132 0.000 1.266 159 S CB -2.566 60.512 63.200 -0.203 0.000 1.542 159 S HN 0.819 nan 8.310 nan 0.000 0.674 160 H N 3.369 122.491 119.070 0.086 0.000 2.764 160 H HA 0.462 5.028 4.556 0.016 0.000 0.341 160 H C -2.448 172.969 175.328 0.148 0.000 1.072 160 H CA -1.081 55.024 56.048 0.096 0.000 1.444 160 H CB -0.050 29.758 29.762 0.076 0.000 1.458 160 H HN 0.323 nan 8.280 nan 0.000 0.572 161 P HA 0.048 nan 4.420 nan 0.000 0.266 161 P C -0.190 177.292 177.300 0.305 0.000 1.195 161 P CA 0.346 63.660 63.100 0.357 0.000 0.768 161 P CB 0.601 32.540 31.700 0.398 0.000 0.838 162 L N 2.542 123.909 121.223 0.238 0.000 2.333 162 L HA 0.614 4.962 4.340 0.014 0.000 0.263 162 L C -0.696 176.174 176.870 -0.000 0.000 1.014 162 L CA -1.113 53.778 54.840 0.086 0.000 0.820 162 L CB 1.895 43.954 42.059 -0.001 0.000 1.352 162 L HN 0.179 nan 8.230 nan 0.000 0.421 163 L N 1.974 123.082 121.223 -0.192 0.000 2.376 163 L HA 0.769 5.117 4.340 0.014 0.000 0.275 163 L C -0.393 176.324 176.870 -0.255 0.000 0.987 163 L CA -0.278 54.286 54.840 -0.461 0.000 0.828 163 L CB 1.452 43.039 42.059 -0.787 0.000 1.249 163 L HN 0.635 nan 8.230 nan 0.000 0.409 164 A N 4.939 127.700 122.820 -0.097 0.000 2.301 164 A HA 0.774 5.102 4.320 0.014 0.000 0.312 164 A C -0.675 176.788 177.584 -0.202 0.000 1.182 164 A CA -0.104 51.886 52.037 -0.079 0.000 0.826 164 A CB 0.969 20.008 19.000 0.065 0.000 1.134 164 A HN 1.175 nan 8.150 nan 0.000 0.501 165 V N -1.235 118.513 119.914 -0.277 0.000 2.962 165 V HA 1.020 5.148 4.120 0.014 0.000 0.313 165 V C -0.227 175.728 176.094 -0.232 0.000 1.099 165 V CA -0.189 61.894 62.300 -0.361 0.000 0.971 165 V CB 1.121 32.503 31.823 -0.736 0.000 1.028 165 V HN 2.173 nan 8.190 nan 0.000 0.430 166 A N 1.412 124.190 122.820 -0.070 0.000 2.601 166 A HA 1.060 5.388 4.320 0.014 0.000 0.291 166 A C -0.102 177.591 177.584 0.182 0.000 1.075 166 A CA 0.032 52.131 52.037 0.103 0.000 0.671 166 A CB 1.305 20.329 19.000 0.040 0.000 1.277 166 A HN 2.389 nan 8.150 nan 0.000 0.417 167 G N -0.743 108.072 108.800 0.025 0.000 2.696 167 G HA2 0.534 4.502 3.960 0.014 0.000 0.151 167 G HA3 0.534 4.502 3.960 0.014 0.000 0.151 167 G C 1.120 175.638 174.900 -0.638 0.000 1.197 167 G CA 1.123 45.916 45.100 -0.512 0.000 1.053 167 G HN 1.841 nan 8.290 nan 0.000 0.546 168 S N 0.041 115.179 115.700 -0.938 0.000 2.399 168 S HA -0.093 4.385 4.470 0.014 0.000 0.231 168 S C 1.944 176.413 174.600 -0.219 0.000 1.022 168 S CA 1.563 59.478 58.200 -0.475 0.000 0.983 168 S CB -0.255 62.760 63.200 -0.309 0.000 0.803 168 S HN 0.472 nan 8.310 nan 0.000 0.480 169 R N 1.121 121.496 120.500 -0.209 0.000 2.316 169 R HA 0.173 4.521 4.340 0.014 0.000 0.202 169 R C 1.564 177.841 176.300 -0.038 0.000 1.029 169 R CA 0.412 56.447 56.100 -0.109 0.000 1.018 169 R CB -0.674 29.557 30.300 -0.115 0.000 0.888 169 R HN 0.631 nan 8.270 nan 0.000 0.471 170 G N 1.506 110.290 108.800 -0.027 0.000 2.198 170 G HA2 -0.277 3.691 3.960 0.014 0.000 0.260 170 G HA3 -0.277 3.691 3.960 0.014 0.000 0.260 170 G C 0.065 175.021 174.900 0.092 0.000 1.025 170 G CA 0.046 45.183 45.100 0.061 0.000 0.769 170 G HN 0.275 nan 8.290 nan 0.000 0.507 171 I N 0.537 121.141 120.570 0.058 0.000 2.354 171 I HA 0.422 4.600 4.170 0.014 0.000 0.292 171 I C 0.639 176.787 176.117 0.053 0.000 0.989 171 I CA -1.025 60.311 61.300 0.059 0.000 1.188 171 I CB 1.422 39.442 38.000 0.033 0.000 1.342 171 I HN -0.042 nan 8.210 nan 0.000 0.457 172 I N 6.809 127.375 120.570 -0.006 0.000 2.371 172 I HA 0.293 4.472 4.170 0.014 0.000 0.290 172 I C 0.249 176.337 176.117 -0.049 0.000 1.028 172 I CA -0.301 60.969 61.300 -0.050 0.000 1.345 172 I CB 0.444 38.351 38.000 -0.155 0.000 1.407 172 I HN 0.452 nan 8.210 nan 0.000 0.501 173 R N 6.428 126.867 120.500 -0.103 0.000 2.460 173 R HA 0.575 4.923 4.340 0.014 0.000 0.303 173 R C -0.949 175.233 176.300 -0.197 0.000 0.968 173 R CA -0.990 55.008 56.100 -0.170 0.000 0.889 173 R CB 1.964 32.105 30.300 -0.264 0.000 1.123 173 R HN 0.417 nan 8.270 nan 0.000 0.455 174 I N 4.834 125.299 120.570 -0.174 0.000 2.307 174 I HA 0.283 4.462 4.170 0.014 0.000 0.289 174 I C -0.077 175.926 176.117 -0.190 0.000 1.021 174 I CA -0.625 60.601 61.300 -0.123 0.000 1.224 174 I CB 0.990 38.967 38.000 -0.038 0.000 1.376 174 I HN 0.436 nan 8.210 nan 0.000 0.470 175 I N 5.770 126.204 120.570 -0.226 0.000 2.377 175 I HA 0.225 4.404 4.170 0.014 0.000 0.293 175 I C 0.470 176.499 176.117 -0.147 0.000 0.987 175 I CA -0.726 60.417 61.300 -0.263 0.000 1.185 175 I CB 1.397 39.175 38.000 -0.370 0.000 1.341 175 I HN 0.451 nan 8.210 nan 0.000 0.455 176 N N 9.524 128.168 118.700 -0.092 0.000 2.406 176 N HA 0.137 4.886 4.740 0.014 0.000 0.265 176 N C -1.684 173.816 175.510 -0.016 0.000 1.203 176 N CA -1.634 51.400 53.050 -0.027 0.000 0.945 176 N CB 1.165 39.643 38.487 -0.015 0.000 1.165 176 N HN 0.317 nan 8.380 nan 0.000 0.485 177 P HA -0.045 nan 4.420 nan 0.000 0.229 177 P C 1.464 178.802 177.300 0.063 0.000 1.160 177 P CA 0.678 63.813 63.100 0.058 0.000 0.777 177 P CB 0.569 32.406 31.700 0.228 0.000 0.814 178 I N 0.718 121.313 120.570 0.042 0.000 2.133 178 I HA -0.167 4.011 4.170 0.014 0.000 0.238 178 I C 2.395 178.516 176.117 0.006 0.000 1.074 178 I CA 2.373 63.683 61.300 0.016 0.000 1.342 178 I CB -1.004 36.981 38.000 -0.025 0.000 1.053 178 I HN 0.080 nan 8.210 nan 0.000 0.404 179 T N -3.098 111.457 114.554 0.002 0.000 3.037 179 T HA 0.095 4.454 4.350 0.014 0.000 0.251 179 T C 1.078 175.789 174.700 0.020 0.000 1.079 179 T CA -0.117 61.986 62.100 0.006 0.000 1.067 179 T CB 0.413 69.283 68.868 0.003 0.000 0.948 179 T HN 0.169 nan 8.240 nan 0.000 0.496 180 M N 0.355 119.965 119.600 0.017 0.000 2.872 180 M HA -0.157 4.331 4.480 0.014 0.000 0.200 180 M C -0.323 176.022 176.300 0.074 0.000 0.582 180 M CA 0.430 55.752 55.300 0.038 0.000 0.706 180 M CB -2.892 29.755 32.600 0.078 0.000 2.560 180 M HN 0.571 nan 8.290 nan 0.000 0.476 181 Q N -0.509 119.306 119.800 0.026 0.000 2.352 181 Q HA 0.280 4.628 4.340 0.014 0.000 0.260 181 Q C 0.493 176.455 176.000 -0.064 0.000 0.976 181 Q CA -0.084 55.736 55.803 0.029 0.000 0.881 181 Q CB 1.518 30.263 28.738 0.012 0.000 1.235 181 Q HN 0.499 nan 8.270 nan 0.000 0.419 182 C N 5.030 124.288 119.300 -0.071 0.000 2.540 182 C HA 0.205 4.673 4.460 0.014 0.000 0.377 182 C C 1.544 176.477 174.990 -0.095 0.000 1.274 182 C CA -0.365 58.533 59.018 -0.201 0.000 1.718 182 C CB -1.500 26.109 27.740 -0.218 0.000 2.391 182 C HN 0.933 nan 8.230 nan 0.000 0.565 183 I N 4.307 124.812 120.570 -0.109 0.000 2.353 183 I HA 0.003 4.181 4.170 0.014 0.000 0.248 183 I C 1.209 177.270 176.117 -0.092 0.000 1.119 183 I CA 1.125 62.380 61.300 -0.074 0.000 1.417 183 I CB -0.301 37.662 38.000 -0.062 0.000 1.078 183 I HN 0.782 nan 8.210 nan 0.000 0.421 184 K N 0.374 120.690 120.400 -0.141 0.000 2.685 184 K HA 0.307 4.635 4.320 0.014 0.000 0.290 184 K C -1.303 175.112 176.600 -0.308 0.000 1.018 184 K CA -0.891 55.250 56.287 -0.243 0.000 0.860 184 K CB 1.509 33.804 32.500 -0.341 0.000 1.498 184 K HN 0.052 nan 8.250 nan 0.000 0.390 185 H N -0.761 118.005 119.070 -0.506 0.000 2.985 185 H HA 0.523 5.087 4.556 0.015 0.000 0.360 185 H C -1.681 173.236 175.328 -0.685 0.000 1.221 185 H CA -0.788 54.963 56.048 -0.495 0.000 1.121 185 H CB 1.403 31.019 29.762 -0.243 0.000 1.854 185 H HN 0.593 nan 8.280 nan 0.000 0.551 186 Y N 0.133 120.301 120.300 -0.219 0.000 2.442 186 Y HA 0.471 5.027 4.550 0.009 0.000 0.344 186 Y C -0.449 175.301 175.900 -0.251 0.000 0.976 186 Y CA -0.849 56.994 58.100 -0.429 0.000 1.040 186 Y CB 2.507 40.349 38.460 -1.031 0.000 1.228 186 Y HN 0.453 nan 8.280 nan 0.000 0.451 187 V N 1.895 121.843 119.914 0.058 0.000 2.604 187 V HA 0.836 4.965 4.120 0.014 0.000 0.305 187 V C 0.120 176.376 176.094 0.270 0.000 1.043 187 V CA 0.064 62.447 62.300 0.138 0.000 0.888 187 V CB 1.566 33.472 31.823 0.139 0.000 0.995 187 V HN 1.033 nan 8.190 nan 0.000 0.429 188 G N 0.683 109.645 108.800 0.270 0.000 4.032 188 G HA2 0.015 3.983 3.960 0.014 0.000 0.209 188 G HA3 0.015 3.983 3.960 0.014 0.000 0.209 188 G C 0.860 175.832 174.900 0.119 0.000 1.510 188 G CA -0.020 45.214 45.100 0.224 0.000 0.955 188 G HN 0.596 nan 8.290 nan 0.000 0.583 189 H N 1.428 120.629 119.070 0.217 0.000 2.460 189 H HA -0.089 4.476 4.556 0.014 0.000 0.297 189 H C 2.685 178.057 175.328 0.073 0.000 1.103 189 H CA 1.860 57.983 56.048 0.124 0.000 1.292 189 H CB -0.459 29.381 29.762 0.131 0.000 1.376 189 H HN 0.632 nan 8.280 nan 0.000 0.531 190 G N 0.672 109.580 108.800 0.180 0.000 2.485 190 G HA2 -0.359 3.610 3.960 0.014 0.000 0.255 190 G HA3 -0.359 3.610 3.960 0.014 0.000 0.255 190 G C 0.528 175.477 174.900 0.082 0.000 0.992 190 G CA 1.104 46.267 45.100 0.105 0.000 0.643 190 G HN 0.414 nan 8.290 nan 0.000 0.565 191 N N 0.605 119.370 118.700 0.109 0.000 2.404 191 N HA 0.609 5.357 4.740 0.014 0.000 0.297 191 N C 0.336 175.866 175.510 0.033 0.000 1.163 191 N CA 0.117 53.199 53.050 0.054 0.000 0.864 191 N CB 1.436 39.948 38.487 0.042 0.000 1.247 191 N HN 0.591 nan 8.380 nan 0.000 0.510 192 A N 1.090 123.914 122.820 0.006 0.000 2.584 192 A HA 0.076 4.405 4.320 0.014 0.000 0.239 192 A C 0.373 177.948 177.584 -0.016 0.000 1.043 192 A CA 0.305 52.337 52.037 -0.008 0.000 0.756 192 A CB -0.620 18.427 19.000 0.080 0.000 0.963 192 A HN 0.613 nan 8.150 nan 0.000 0.511 193 I N 2.928 123.487 120.570 -0.019 0.000 2.312 193 I HA 0.100 4.278 4.170 0.014 0.000 0.291 193 I C 0.847 177.052 176.117 0.146 0.000 1.031 193 I CA 0.006 61.305 61.300 -0.000 0.000 1.293 193 I CB 1.044 39.066 38.000 0.037 0.000 1.403 193 I HN 0.843 nan 8.210 nan 0.000 0.484 194 N N 4.061 122.848 118.700 0.146 0.000 2.415 194 N HA 0.053 4.801 4.740 0.014 0.000 0.176 194 N C 0.009 175.678 175.510 0.266 0.000 1.042 194 N CA 0.318 53.535 53.050 0.279 0.000 0.902 194 N CB 0.488 39.111 38.487 0.225 0.000 0.986 194 N HN 0.590 nan 8.380 nan 0.000 0.447 195 E N -0.060 120.219 120.200 0.131 0.000 2.380 195 E HA 0.355 4.713 4.350 0.014 0.000 0.281 195 E C -1.899 174.726 176.600 0.042 0.000 0.999 195 E CA -0.465 55.987 56.400 0.087 0.000 0.800 195 E CB 1.355 31.072 29.700 0.029 0.000 1.228 195 E HN -0.091 nan 8.360 nan 0.000 0.436 196 L N 2.834 124.071 121.223 0.024 0.000 2.362 196 L HA 0.669 5.017 4.340 0.014 0.000 0.271 196 L C -0.649 176.208 176.870 -0.021 0.000 1.002 196 L CA -0.953 53.868 54.840 -0.032 0.000 0.818 196 L CB 1.703 43.713 42.059 -0.083 0.000 1.298 196 L HN 0.297 nan 8.230 nan 0.000 0.420 197 K N 2.366 122.745 120.400 -0.036 0.000 2.498 197 K HA 0.526 4.854 4.320 0.014 0.000 0.254 197 K C -1.435 175.247 176.600 0.137 0.000 0.933 197 K CA -0.568 55.784 56.287 0.108 0.000 0.806 197 K CB 2.695 35.309 32.500 0.190 0.000 1.301 197 K HN 0.189 nan 8.250 nan 0.000 0.432 198 F N 1.279 121.404 119.950 0.292 0.000 2.399 198 F HA 0.225 4.762 4.527 0.017 0.000 0.334 198 F C 1.378 177.207 175.800 0.048 0.000 1.097 198 F CA -0.474 57.661 58.000 0.225 0.000 1.076 198 F CB 0.779 39.865 39.000 0.143 0.000 1.162 198 F HN 0.400 nan 8.300 nan 0.000 0.495 199 H N 5.401 124.342 119.070 -0.215 0.000 3.038 199 H HA -0.015 4.551 4.556 0.016 0.000 0.338 199 H C -1.588 173.567 175.328 -0.289 0.000 1.041 199 H CA -0.505 55.023 56.048 -0.868 0.000 1.394 199 H CB 1.369 30.846 29.762 -0.476 0.000 1.357 199 H HN 0.335 nan 8.280 nan 0.000 0.600 200 P HA -0.022 nan 4.420 nan 0.000 0.229 200 P C 0.850 178.224 177.300 0.123 0.000 1.160 200 P CA 0.867 63.953 63.100 -0.023 0.000 0.777 200 P CB 0.557 32.198 31.700 -0.097 0.000 0.814 201 R N -0.907 119.754 120.500 0.268 0.000 2.373 201 R HA 0.176 4.524 4.340 0.014 0.000 0.221 201 R C 0.085 176.486 176.300 0.170 0.000 0.893 201 R CA 0.233 56.475 56.100 0.238 0.000 1.049 201 R CB 0.260 30.695 30.300 0.225 0.000 1.119 201 R HN 0.142 nan 8.270 nan 0.000 0.535 202 D N 1.494 121.984 120.400 0.149 0.000 2.421 202 D HA 0.182 4.830 4.640 0.014 0.000 0.254 202 D C -1.895 174.382 176.300 -0.039 0.000 1.238 202 D CA -2.158 51.809 54.000 -0.055 0.000 0.919 202 D CB 2.132 42.768 40.800 -0.273 0.000 1.152 202 D HN -0.152 nan 8.370 nan 0.000 0.552 203 P HA -0.040 nan 4.420 nan 0.000 0.230 203 P C 0.257 177.423 177.300 -0.223 0.000 1.158 203 P CA 0.615 63.463 63.100 -0.420 0.000 0.769 203 P CB 0.381 31.452 31.700 -1.048 0.000 0.807 204 N N -0.629 118.054 118.700 -0.030 0.000 2.373 204 N HA 0.092 4.841 4.740 0.014 0.000 0.181 204 N C 0.380 175.981 175.510 0.152 0.000 1.082 204 N CA -0.079 53.013 53.050 0.070 0.000 0.885 204 N CB -0.037 38.498 38.487 0.081 0.000 0.977 204 N HN 0.135 nan 8.380 nan 0.000 0.462 205 L N 2.194 123.524 121.223 0.178 0.000 2.282 205 L HA 0.327 4.675 4.340 0.014 0.000 0.287 205 L C -0.916 176.128 176.870 0.291 0.000 1.075 205 L CA -0.599 54.346 54.840 0.175 0.000 0.839 205 L CB 0.628 42.733 42.059 0.076 0.000 1.219 205 L HN 0.107 nan 8.230 nan 0.000 0.434 206 L N 4.973 126.293 121.223 0.160 0.000 2.296 206 L HA 0.532 4.880 4.340 0.014 0.000 0.286 206 L C -0.813 176.119 176.870 0.103 0.000 1.023 206 L CA -0.375 54.398 54.840 -0.113 0.000 0.812 206 L CB 1.660 43.492 42.059 -0.378 0.000 1.223 206 L HN 0.406 nan 8.230 nan 0.000 0.421 207 L N 5.015 126.292 121.223 0.090 0.000 2.295 207 L HA 0.738 5.086 4.340 0.014 0.000 0.285 207 L C -0.295 176.619 176.870 0.074 0.000 1.035 207 L CA 0.286 55.176 54.840 0.083 0.000 0.806 207 L CB 1.500 43.498 42.059 -0.102 0.000 1.214 207 L HN 0.836 nan 8.230 nan 0.000 0.426 208 S N 4.325 120.150 115.700 0.209 0.000 2.536 208 S HA 0.850 5.329 4.470 0.014 0.000 0.298 208 S C -0.576 174.127 174.600 0.171 0.000 1.083 208 S CA -0.428 57.912 58.200 0.233 0.000 0.995 208 S CB 1.694 65.162 63.200 0.447 0.000 1.058 208 S HN 1.001 nan 8.310 nan 0.000 0.488 209 V N -0.469 119.456 119.914 0.019 0.000 2.656 209 V HA 0.921 5.049 4.120 0.014 0.000 0.307 209 V C -0.337 175.638 176.094 -0.198 0.000 1.051 209 V CA -0.398 61.859 62.300 -0.073 0.000 0.893 209 V CB 1.200 32.986 31.823 -0.061 0.000 0.999 209 V HN 1.038 nan 8.190 nan 0.000 0.426 210 S N 2.817 118.345 115.700 -0.286 0.000 2.568 210 S HA 0.455 4.934 4.470 0.014 0.000 0.293 210 S C 0.692 175.219 174.600 -0.122 0.000 1.089 210 S CA -0.317 57.668 58.200 -0.359 0.000 0.945 210 S CB 2.073 64.789 63.200 -0.808 0.000 1.077 210 S HN 1.105 nan 8.310 nan 0.000 0.485 211 K N 1.150 121.511 120.400 -0.065 0.000 2.281 211 K HA -0.128 4.200 4.320 0.014 0.000 0.203 211 K C 0.731 177.360 176.600 0.048 0.000 1.046 211 K CA 2.087 58.379 56.287 0.007 0.000 0.938 211 K CB -0.250 32.265 32.500 0.025 0.000 0.737 211 K HN 0.711 nan 8.250 nan 0.000 0.458 212 D N -0.828 119.567 120.400 -0.010 0.000 2.324 212 D HA -0.122 4.526 4.640 0.014 0.000 0.235 212 D C -0.355 175.923 176.300 -0.037 0.000 1.095 212 D CA 0.487 54.439 54.000 -0.080 0.000 0.871 212 D CB -0.540 40.244 40.800 -0.027 0.000 0.906 212 D HN 0.582 nan 8.370 nan 0.000 0.522 213 H N -2.924 116.134 119.070 -0.019 0.000 3.636 213 H HA -0.129 4.435 4.556 0.014 0.000 0.179 213 H C 0.257 175.629 175.328 0.075 0.000 0.968 213 H CA 0.140 56.200 56.048 0.021 0.000 1.220 213 H CB -1.564 28.221 29.762 0.039 0.000 1.023 213 H HN 0.416 nan 8.280 nan 0.000 0.366 214 A N 0.768 123.688 122.820 0.168 0.000 2.350 214 A HA 0.728 5.056 4.320 0.014 0.000 0.318 214 A C -0.389 177.277 177.584 0.138 0.000 1.132 214 A CA -0.651 51.481 52.037 0.159 0.000 0.811 214 A CB 1.420 20.513 19.000 0.155 0.000 1.313 214 A HN 0.085 nan 8.150 nan 0.000 0.454 215 L N 0.270 121.547 121.223 0.090 0.000 2.334 215 L HA 0.727 5.075 4.340 0.014 0.000 0.270 215 L C 0.317 177.302 176.870 0.191 0.000 1.018 215 L CA -0.084 54.815 54.840 0.097 0.000 0.811 215 L CB 1.617 43.583 42.059 -0.155 0.000 1.271 215 L HN 0.789 nan 8.230 nan 0.000 0.443 216 R N 1.229 121.837 120.500 0.180 0.000 2.686 216 R HA 0.702 5.051 4.340 0.014 0.000 0.283 216 R C -1.666 174.580 176.300 -0.090 0.000 0.978 216 R CA -0.832 55.208 56.100 -0.099 0.000 0.897 216 R CB 2.166 32.180 30.300 -0.478 0.000 1.192 216 R HN 0.325 nan 8.270 nan 0.000 0.457 217 L N 2.608 123.727 121.223 -0.174 0.000 2.305 217 L HA 0.566 4.914 4.340 0.014 0.000 0.284 217 L C -1.706 174.994 176.870 -0.284 0.000 1.013 217 L CA -0.323 54.495 54.840 -0.036 0.000 0.819 217 L CB 0.719 42.889 42.059 0.187 0.000 1.227 217 L HN 0.551 nan 8.230 nan 0.000 0.417 218 W N 3.515 124.744 121.300 -0.119 0.000 2.627 218 W HA 0.492 5.158 4.660 0.012 0.000 0.339 218 W C -0.003 176.370 176.519 -0.244 0.000 1.058 218 W CA -0.501 56.688 57.345 -0.259 0.000 1.223 218 W CB 1.005 30.191 29.460 -0.456 0.000 1.389 218 W HN 0.479 nan 8.180 nan 0.000 0.541 219 N N 3.613 122.262 118.700 -0.086 0.000 2.501 219 N HA 0.156 4.904 4.740 0.014 0.000 0.245 219 N C 0.200 175.623 175.510 -0.146 0.000 0.974 219 N CA -0.507 52.433 53.050 -0.184 0.000 0.941 219 N CB 0.738 38.982 38.487 -0.405 0.000 1.122 219 N HN 0.614 nan 8.380 nan 0.000 0.507 220 I N 0.797 121.331 120.570 -0.060 0.000 3.646 220 I HA 0.114 4.292 4.170 0.014 0.000 0.301 220 I C 1.254 177.417 176.117 0.076 0.000 1.276 220 I CA 0.268 61.597 61.300 0.049 0.000 1.254 220 I CB 0.260 38.347 38.000 0.145 0.000 1.020 220 I HN 0.381 nan 8.210 nan 0.000 0.473 221 Q N 2.236 122.034 119.800 -0.004 0.000 2.107 221 Q HA -0.058 4.291 4.340 0.014 0.000 0.195 221 Q C 1.966 177.973 176.000 0.012 0.000 0.964 221 Q CA 2.409 58.227 55.803 0.024 0.000 0.833 221 Q CB -0.147 28.638 28.738 0.079 0.000 0.910 221 Q HN 0.591 nan 8.270 nan 0.000 0.465 222 T N -2.682 111.833 114.554 -0.064 0.000 3.105 222 T HA 0.208 4.566 4.350 0.014 0.000 0.253 222 T C -0.437 174.276 174.700 0.021 0.000 1.047 222 T CA 0.250 62.334 62.100 -0.028 0.000 0.944 222 T CB 0.070 68.885 68.868 -0.089 0.000 1.016 222 T HN 0.299 nan 8.240 nan 0.000 0.544 223 D N 1.971 122.409 120.400 0.063 0.000 2.800 223 D HA -0.121 4.527 4.640 0.014 0.000 0.232 223 D C -0.020 176.363 176.300 0.139 0.000 1.137 223 D CA 1.484 55.625 54.000 0.235 0.000 0.718 223 D CB -1.941 39.005 40.800 0.244 0.000 1.084 223 D HN 0.778 nan 8.370 nan 0.000 0.432 224 T N -2.282 112.231 114.554 -0.069 0.000 2.888 224 T HA 0.572 4.931 4.350 0.014 0.000 0.284 224 T C 0.077 174.695 174.700 -0.137 0.000 1.017 224 T CA -1.140 60.832 62.100 -0.213 0.000 1.022 224 T CB 2.571 70.983 68.868 -0.759 0.000 1.013 224 T HN 0.067 nan 8.240 nan 0.000 0.465 225 L N 4.234 125.370 121.223 -0.144 0.000 2.295 225 L HA 0.372 4.720 4.340 0.014 0.000 0.288 225 L C 0.881 177.618 176.870 -0.221 0.000 1.079 225 L CA -0.091 54.485 54.840 -0.440 0.000 0.830 225 L CB 0.151 41.858 42.059 -0.588 0.000 1.200 225 L HN 0.707 nan 8.230 nan 0.000 0.438 226 V N 4.590 124.362 119.914 -0.237 0.000 2.488 226 V HA 0.331 4.460 4.120 0.014 0.000 0.246 226 V C 0.972 176.976 176.094 -0.150 0.000 1.046 226 V CA 1.101 63.371 62.300 -0.050 0.000 1.053 226 V CB -0.875 30.917 31.823 -0.051 0.000 0.679 226 V HN 0.912 nan 8.190 nan 0.000 0.458 227 A N -0.809 121.822 122.820 -0.316 0.000 2.599 227 A HA 0.737 5.065 4.320 0.014 0.000 0.294 227 A C -1.495 175.735 177.584 -0.591 0.000 1.055 227 A CA -0.490 51.256 52.037 -0.484 0.000 0.683 227 A CB 1.165 19.788 19.000 -0.629 0.000 1.278 227 A HN 0.109 nan 8.150 nan 0.000 0.412 228 I N 0.866 121.052 120.570 -0.639 0.000 2.406 228 I HA 0.447 4.625 4.170 0.014 0.000 0.290 228 I C -1.392 174.365 176.117 -0.599 0.000 0.999 228 I CA -0.241 60.780 61.300 -0.465 0.000 1.124 228 I CB 1.611 39.434 38.000 -0.296 0.000 1.289 228 I HN 0.524 nan 8.210 nan 0.000 0.441 229 F N 4.929 124.667 119.950 -0.352 0.000 2.308 229 F HA 0.685 5.220 4.527 0.012 0.000 0.370 229 F C 0.827 176.387 175.800 -0.400 0.000 1.100 229 F CA -0.205 57.407 58.000 -0.646 0.000 1.108 229 F CB 1.315 39.508 39.000 -1.345 0.000 1.293 229 F HN 0.550 nan 8.300 nan 0.000 0.478 230 G N 0.663 109.502 108.800 0.064 0.000 2.894 230 G HA2 0.627 4.595 3.960 0.014 0.000 0.164 230 G HA3 0.627 4.595 3.960 0.014 0.000 0.164 230 G C -0.240 174.724 174.900 0.107 0.000 1.180 230 G CA -0.173 45.019 45.100 0.154 0.000 0.997 230 G HN 1.026 nan 8.290 nan 0.000 0.572 231 G N -2.179 106.479 108.800 -0.238 0.000 2.781 231 G HA2 0.206 4.174 3.960 0.014 0.000 0.683 231 G HA3 0.206 4.174 3.960 0.014 0.000 0.683 231 G C 0.973 175.690 174.900 -0.304 0.000 1.390 231 G CA 0.439 45.121 45.100 -0.697 0.000 0.850 231 G HN 1.996 nan 8.290 nan 0.000 0.557 232 V N -2.803 116.932 119.914 -0.298 0.000 2.809 232 V HA 0.102 4.230 4.120 0.014 0.000 0.256 232 V C 1.927 177.947 176.094 -0.122 0.000 1.080 232 V CA 2.445 64.659 62.300 -0.142 0.000 1.102 232 V CB -0.224 31.543 31.823 -0.094 0.000 0.705 232 V HN 0.645 nan 8.190 nan 0.000 0.475 233 E N 1.620 121.707 120.200 -0.188 0.000 2.502 233 E HA 0.217 4.576 4.350 0.014 0.000 0.194 233 E C 1.322 177.848 176.600 -0.123 0.000 1.062 233 E CA 0.691 57.008 56.400 -0.137 0.000 0.867 233 E CB 0.144 29.799 29.700 -0.076 0.000 0.888 233 E HN 0.737 nan 8.360 nan 0.000 0.510 234 G N -0.016 108.770 108.800 -0.022 0.000 2.494 234 G HA2 0.065 4.034 3.960 0.014 0.000 0.270 234 G HA3 0.065 4.034 3.960 0.014 0.000 0.270 234 G C 0.014 174.933 174.900 0.032 0.000 1.423 234 G CA -0.538 44.667 45.100 0.174 0.000 1.055 234 G HN 0.120 nan 8.290 nan 0.000 0.536 235 H N -0.410 118.768 119.070 0.181 0.000 2.790 235 H HA 0.168 4.732 4.556 0.014 0.000 0.358 235 H C 0.609 175.891 175.328 -0.077 0.000 1.103 235 H CA 0.564 56.635 56.048 0.038 0.000 1.426 235 H CB 1.154 30.948 29.762 0.053 0.000 1.424 235 H HN 0.353 nan 8.280 nan 0.000 0.599 236 R N 1.102 121.555 120.500 -0.079 0.000 2.546 236 R HA 0.126 4.474 4.340 0.014 0.000 0.320 236 R C -0.348 175.559 176.300 -0.655 0.000 1.021 236 R CA -0.080 55.871 56.100 -0.247 0.000 1.088 236 R CB 0.611 30.834 30.300 -0.129 0.000 1.278 236 R HN 0.552 nan 8.270 nan 0.000 0.557 237 D N 0.028 119.906 120.400 -0.870 0.000 2.792 237 D HA 0.034 4.682 4.640 0.014 0.000 0.335 237 D C -1.153 174.829 176.300 -0.530 0.000 1.353 237 D CA -0.666 52.813 54.000 -0.868 0.000 0.839 237 D CB 0.962 41.511 40.800 -0.419 0.000 1.396 237 D HN -0.088 nan 8.370 nan 0.000 0.479 238 E N 0.399 120.429 120.200 -0.284 0.000 2.529 238 E HA 0.173 4.531 4.350 0.014 0.000 0.259 238 E C -0.107 176.338 176.600 -0.257 0.000 0.966 238 E CA 0.171 56.476 56.400 -0.159 0.000 0.937 238 E CB 0.706 30.275 29.700 -0.218 0.000 0.923 238 E HN 0.118 nan 8.360 nan 0.000 0.468 239 V N 5.142 124.934 119.914 -0.203 0.000 2.530 239 V HA 0.010 4.138 4.120 0.014 0.000 0.282 239 V C 1.183 177.171 176.094 -0.177 0.000 1.048 239 V CA 0.059 62.175 62.300 -0.308 0.000 0.997 239 V CB 0.819 32.486 31.823 -0.260 0.000 0.987 239 V HN 0.650 nan 8.190 nan 0.000 0.477 240 L N 2.588 123.713 121.223 -0.163 0.000 2.500 240 L HA 0.324 4.672 4.340 0.014 0.000 0.219 240 L C 0.945 177.792 176.870 -0.038 0.000 1.057 240 L CA 0.627 55.445 54.840 -0.036 0.000 0.854 240 L CB 0.665 42.709 42.059 -0.025 0.000 1.078 240 L HN 0.709 nan 8.230 nan 0.000 0.480 241 S N -1.026 114.627 115.700 -0.080 0.000 2.596 241 S HA 0.858 5.336 4.470 0.014 0.000 0.270 241 S C -1.652 172.919 174.600 -0.049 0.000 1.155 241 S CA -0.049 58.106 58.200 -0.076 0.000 0.827 241 S CB 2.098 65.232 63.200 -0.111 0.000 1.130 241 S HN 0.143 nan 8.310 nan 0.000 0.467 242 A N 1.722 124.518 122.820 -0.041 0.000 2.610 242 A HA 0.772 5.101 4.320 0.014 0.000 0.291 242 A C -1.999 175.584 177.584 -0.001 0.000 1.086 242 A CA -0.505 51.522 52.037 -0.018 0.000 0.677 242 A CB 1.812 20.772 19.000 -0.067 0.000 1.278 242 A HN 0.745 nan 8.150 nan 0.000 0.414 243 D N -1.017 119.418 120.400 0.059 0.000 2.927 243 D HA 0.566 5.214 4.640 0.014 0.000 0.219 243 D C -1.625 174.864 176.300 0.315 0.000 1.248 243 D CA -0.087 54.026 54.000 0.189 0.000 0.861 243 D CB 0.958 41.918 40.800 0.267 0.000 1.677 243 D HN 0.372 nan 8.370 nan 0.000 0.511 244 Y N 1.304 121.732 120.300 0.215 0.000 2.300 244 Y HA 0.229 4.788 4.550 0.015 0.000 0.328 244 Y C 1.175 177.017 175.900 -0.096 0.000 1.270 244 Y CA -0.436 57.703 58.100 0.066 0.000 1.352 244 Y CB 0.623 39.030 38.460 -0.089 0.000 1.286 244 Y HN 0.370 nan 8.280 nan 0.000 0.536 245 D N 0.627 120.747 120.400 -0.466 0.000 2.414 245 D HA -0.041 4.607 4.640 0.014 0.000 0.251 245 D C 1.168 177.286 176.300 -0.303 0.000 1.252 245 D CA -0.457 53.053 54.000 -0.816 0.000 0.999 245 D CB 0.390 40.426 40.800 -1.273 0.000 1.093 245 D HN 0.518 nan 8.370 nan 0.000 0.515 246 L N -0.712 120.364 121.223 -0.245 0.000 1.997 246 L HA -0.190 4.159 4.340 0.014 0.000 0.216 246 L C 1.908 178.695 176.870 -0.138 0.000 1.074 246 L CA 1.812 56.570 54.840 -0.136 0.000 0.763 246 L CB -0.475 41.521 42.059 -0.105 0.000 0.890 246 L HN 0.502 nan 8.230 nan 0.000 0.434 247 L N -1.051 120.077 121.223 -0.157 0.000 2.592 247 L HA 0.268 4.616 4.340 0.014 0.000 0.227 247 L C 1.350 178.129 176.870 -0.152 0.000 1.127 247 L CA 0.476 55.253 54.840 -0.105 0.000 0.884 247 L CB -0.625 41.396 42.059 -0.064 0.000 1.065 247 L HN 0.578 nan 8.230 nan 0.000 0.457 248 G N 0.901 109.537 108.800 -0.273 0.000 2.198 248 G HA2 -0.267 3.701 3.960 0.014 0.000 0.257 248 G HA3 -0.267 3.701 3.960 0.014 0.000 0.257 248 G C 0.572 175.449 174.900 -0.038 0.000 1.042 248 G CA 0.401 45.235 45.100 -0.443 0.000 0.791 248 G HN 0.495 nan 8.290 nan 0.000 0.502 249 E N -0.430 119.746 120.200 -0.040 0.000 2.340 249 E HA 0.089 4.447 4.350 0.014 0.000 0.194 249 E C 1.281 177.908 176.600 0.045 0.000 0.996 249 E CA 1.169 57.583 56.400 0.024 0.000 0.869 249 E CB 0.176 29.856 29.700 -0.034 0.000 0.835 249 E HN 0.814 nan 8.360 nan 0.000 0.493 250 K N 0.010 120.401 120.400 -0.015 0.000 2.555 250 K HA 0.545 4.873 4.320 0.014 0.000 0.279 250 K C -1.134 175.530 176.600 0.107 0.000 0.986 250 K CA -0.733 55.593 56.287 0.065 0.000 0.880 250 K CB 1.726 34.249 32.500 0.039 0.000 1.474 250 K HN -0.171 nan 8.250 nan 0.000 0.433 251 I N 1.129 121.840 120.570 0.235 0.000 2.509 251 I HA 0.355 4.533 4.170 0.014 0.000 0.293 251 I C -1.115 175.302 176.117 0.499 0.000 1.020 251 I CA -1.120 60.328 61.300 0.247 0.000 1.088 251 I CB 2.177 40.118 38.000 -0.099 0.000 1.267 251 I HN 0.619 nan 8.210 nan 0.000 0.430 252 M N 6.079 125.988 119.600 0.515 0.000 2.227 252 M HA 0.433 4.921 4.480 0.014 0.000 0.335 252 M C -0.339 176.088 176.300 0.211 0.000 1.053 252 M CA -0.082 55.372 55.300 0.256 0.000 0.973 252 M CB 1.358 33.825 32.600 -0.222 0.000 1.623 252 M HN 0.624 nan 8.290 nan 0.000 0.434 253 S N 4.001 119.900 115.700 0.331 0.000 2.704 253 S HA 0.981 5.459 4.470 0.014 0.000 0.305 253 S C -0.486 174.300 174.600 0.310 0.000 1.107 253 S CA -0.438 57.944 58.200 0.304 0.000 0.993 253 S CB 1.290 64.787 63.200 0.495 0.000 1.110 253 S HN 1.270 nan 8.310 nan 0.000 0.534 254 C N -1.449 117.921 119.300 0.116 0.000 3.311 254 C HA 1.033 5.502 4.460 0.014 0.000 0.325 254 C C 0.273 175.160 174.990 -0.171 0.000 1.352 254 C CA 0.165 59.242 59.018 0.099 0.000 1.308 254 C CB 0.804 28.611 27.740 0.112 0.000 1.619 254 C HN 1.564 nan 8.230 nan 0.000 0.469 255 G N 0.264 108.982 108.800 -0.137 0.000 2.510 255 G HA2 0.412 4.381 3.960 0.014 0.000 0.277 255 G HA3 0.412 4.381 3.960 0.014 0.000 0.277 255 G C -0.052 174.723 174.900 -0.208 0.000 1.223 255 G CA -0.240 44.711 45.100 -0.248 0.000 0.887 255 G HN 0.787 nan 8.290 nan 0.000 0.485 256 M N 1.092 120.450 119.600 -0.403 0.000 2.460 256 M HA 0.037 4.525 4.480 0.014 0.000 0.263 256 M C 1.545 177.790 176.300 -0.092 0.000 1.071 256 M CA 1.518 56.471 55.300 -0.579 0.000 1.096 256 M CB -0.210 31.775 32.600 -1.024 0.000 1.408 256 M HN 0.576 nan 8.290 nan 0.000 0.463 257 D N -1.541 118.827 120.400 -0.053 0.000 2.319 257 D HA -0.080 4.568 4.640 0.014 0.000 0.230 257 D C 0.244 176.602 176.300 0.097 0.000 1.094 257 D CA 0.224 54.208 54.000 -0.027 0.000 0.856 257 D CB -0.877 39.887 40.800 -0.060 0.000 0.915 257 D HN 0.552 nan 8.370 nan 0.000 0.517 258 H N -1.803 117.274 119.070 0.012 0.000 3.641 258 H HA -0.188 4.376 4.556 0.014 0.000 0.193 258 H C -0.029 175.314 175.328 0.024 0.000 1.013 258 H CA 0.624 56.692 56.048 0.033 0.000 1.212 258 H CB -1.761 28.009 29.762 0.013 0.000 1.089 258 H HN 0.431 nan 8.280 nan 0.000 0.339 259 S N 0.632 116.426 115.700 0.157 0.000 2.651 259 S HA 0.710 5.188 4.470 0.014 0.000 0.291 259 S C -0.208 174.493 174.600 0.169 0.000 1.141 259 S CA -1.010 57.241 58.200 0.084 0.000 1.027 259 S CB 2.745 65.936 63.200 -0.014 0.000 1.043 259 S HN 0.239 nan 8.310 nan 0.000 0.530 260 L N 1.574 122.860 121.223 0.104 0.000 2.333 260 L HA 0.592 4.940 4.340 0.014 0.000 0.280 260 L C -0.212 176.737 176.870 0.133 0.000 1.004 260 L CA -0.332 54.642 54.840 0.223 0.000 0.820 260 L CB 1.822 44.087 42.059 0.342 0.000 1.247 260 L HN 0.729 nan 8.230 nan 0.000 0.416 261 K N 3.194 123.666 120.400 0.120 0.000 2.318 261 K HA 0.680 5.008 4.320 0.014 0.000 0.249 261 K C -1.467 175.072 176.600 -0.102 0.000 0.942 261 K CA -0.931 55.276 56.287 -0.134 0.000 0.808 261 K CB 2.816 35.013 32.500 -0.505 0.000 1.189 261 K HN 0.218 nan 8.250 nan 0.000 0.428 262 L N 2.360 123.477 121.223 -0.176 0.000 2.307 262 L HA 0.541 4.889 4.340 0.014 0.000 0.284 262 L C -1.947 174.806 176.870 -0.194 0.000 1.023 262 L CA -0.128 54.731 54.840 0.032 0.000 0.810 262 L CB 0.598 42.805 42.059 0.247 0.000 1.231 262 L HN 0.563 nan 8.230 nan 0.000 0.423 263 W N 5.120 126.511 121.300 0.151 0.000 2.499 263 W HA 0.590 5.260 4.660 0.015 0.000 0.320 263 W C -0.236 176.355 176.519 0.119 0.000 1.010 263 W CA -0.663 56.755 57.345 0.122 0.000 1.267 263 W CB 0.922 30.361 29.460 -0.035 0.000 1.316 263 W HN 0.314 nan 8.180 nan 0.000 0.431 264 R N 3.601 124.309 120.500 0.347 0.000 2.438 264 R HA 0.348 4.696 4.340 0.014 0.000 0.287 264 R C 1.027 177.498 176.300 0.285 0.000 1.077 264 R CA -0.289 55.962 56.100 0.252 0.000 1.034 264 R CB 0.906 31.321 30.300 0.191 0.000 0.993 264 R HN 0.751 nan 8.270 nan 0.000 0.459 265 I N -0.224 120.488 120.570 0.237 0.000 3.936 265 I HA 0.163 4.341 4.170 0.014 0.000 0.330 265 I C 0.222 176.463 176.117 0.206 0.000 1.509 265 I CA -0.434 61.025 61.300 0.264 0.000 1.126 265 I CB 0.222 38.406 38.000 0.306 0.000 1.115 265 I HN 0.447 nan 8.210 nan 0.000 0.424 266 N N 1.236 120.033 118.700 0.161 0.000 2.214 266 N HA 0.037 4.785 4.740 0.014 0.000 0.214 266 N C 0.340 175.915 175.510 0.109 0.000 1.132 266 N CA 0.030 53.155 53.050 0.124 0.000 0.856 266 N CB -0.225 38.316 38.487 0.091 0.000 1.020 266 N HN 0.443 nan 8.380 nan 0.000 0.509 267 S N 0.169 115.945 115.700 0.126 0.000 2.576 267 S HA 0.124 4.602 4.470 0.014 0.000 0.272 267 S C 1.162 175.815 174.600 0.089 0.000 1.352 267 S CA -0.466 57.797 58.200 0.106 0.000 1.021 267 S CB 1.559 64.832 63.200 0.122 0.000 0.887 267 S HN 0.148 nan 8.310 nan 0.000 0.542 268 K N 0.916 121.358 120.400 0.070 0.000 2.074 268 K HA -0.208 4.120 4.320 0.014 0.000 0.209 268 K C 2.489 179.124 176.600 0.058 0.000 1.048 268 K CA 1.771 58.093 56.287 0.058 0.000 0.926 268 K CB -0.270 32.257 32.500 0.045 0.000 0.713 268 K HN 0.730 nan 8.250 nan 0.000 0.444 269 R N 0.485 121.019 120.500 0.057 0.000 2.083 269 R HA -0.139 4.209 4.340 0.014 0.000 0.237 269 R C 2.189 178.522 176.300 0.055 0.000 1.137 269 R CA 1.568 57.695 56.100 0.044 0.000 0.951 269 R CB -0.057 30.266 30.300 0.038 0.000 0.851 269 R HN 0.090 nan 8.270 nan 0.000 0.434 270 M N 0.167 119.819 119.600 0.087 0.000 2.200 270 M HA -0.078 4.410 4.480 0.014 0.000 0.265 270 M C 2.243 178.612 176.300 0.114 0.000 1.066 270 M CA 1.508 56.875 55.300 0.112 0.000 1.127 270 M CB -0.543 32.164 32.600 0.177 0.000 1.379 270 M HN 0.286 nan 8.290 nan 0.000 0.420 271 M N -0.522 119.141 119.600 0.106 0.000 2.175 271 M HA -0.204 4.284 4.480 0.014 0.000 0.264 271 M C 1.968 178.326 176.300 0.096 0.000 1.063 271 M CA 1.294 56.655 55.300 0.102 0.000 1.119 271 M CB -0.716 31.936 32.600 0.087 0.000 1.377 271 M HN 0.375 nan 8.290 nan 0.000 0.415 272 N N 0.888 119.636 118.700 0.080 0.000 2.120 272 N HA -0.135 4.613 4.740 0.014 0.000 0.188 272 N C 1.669 177.236 175.510 0.096 0.000 1.024 272 N CA 1.580 54.676 53.050 0.077 0.000 0.852 272 N CB 0.100 38.618 38.487 0.053 0.000 1.003 272 N HN 0.302 nan 8.380 nan 0.000 0.424 273 A N 1.303 124.175 122.820 0.087 0.000 1.902 273 A HA -0.066 4.262 4.320 0.014 0.000 0.217 273 A C 2.293 179.975 177.584 0.163 0.000 1.181 273 A CA 0.856 52.958 52.037 0.107 0.000 0.623 273 A CB -0.561 18.468 19.000 0.049 0.000 0.818 273 A HN 0.350 nan 8.150 nan 0.000 0.443 274 I N -0.473 120.176 120.570 0.133 0.000 2.179 274 I HA -0.269 3.909 4.170 0.014 0.000 0.242 274 I C 2.528 178.768 176.117 0.206 0.000 1.088 274 I CA 1.873 63.253 61.300 0.133 0.000 1.357 274 I CB -0.224 37.861 38.000 0.141 0.000 1.051 274 I HN 0.364 nan 8.210 nan 0.000 0.409 275 K N 0.794 121.314 120.400 0.200 0.000 2.032 275 K HA -0.233 4.096 4.320 0.014 0.000 0.209 275 K C 2.048 178.780 176.600 0.219 0.000 1.048 275 K CA 1.553 57.965 56.287 0.209 0.000 0.927 275 K CB 0.003 32.582 32.500 0.131 0.000 0.712 275 K HN 0.195 nan 8.250 nan 0.000 0.441 276 E N 0.501 120.827 120.200 0.210 0.000 2.150 276 E HA -0.136 4.222 4.350 0.014 0.000 0.193 276 E C 2.069 178.851 176.600 0.304 0.000 0.985 276 E CA 1.395 57.959 56.400 0.273 0.000 0.814 276 E CB -0.151 29.716 29.700 0.278 0.000 0.752 276 E HN 0.484 nan 8.360 nan 0.000 0.466 277 S N -0.043 115.742 115.700 0.141 0.000 2.382 277 S HA -0.181 4.298 4.470 0.014 0.000 0.228 277 S C 2.017 176.439 174.600 -0.297 0.000 1.027 277 S CA 0.830 58.799 58.200 -0.384 0.000 0.991 277 S CB -0.566 62.350 63.200 -0.474 0.000 0.823 277 S HN 0.209 nan 8.310 nan 0.000 0.469 278 Y N 2.129 122.408 120.300 -0.036 0.000 2.373 278 Y HA 0.094 4.647 4.550 0.004 0.000 0.293 278 Y C 1.861 177.775 175.900 0.023 0.000 1.129 278 Y CA 0.971 59.065 58.100 -0.011 0.000 1.226 278 Y CB -0.230 38.228 38.460 -0.002 0.000 1.000 278 Y HN 0.294 nan 8.280 nan 0.000 0.549 279 D N -1.554 118.972 120.400 0.210 0.000 2.349 279 D HA -0.105 4.543 4.640 0.014 0.000 0.224 279 D C -0.355 176.041 176.300 0.160 0.000 1.029 279 D CA 0.383 54.481 54.000 0.164 0.000 0.879 279 D CB -0.334 40.563 40.800 0.160 0.000 0.906 279 D HN 0.224 nan 8.370 nan 0.000 0.528 280 Y N 1.868 122.176 120.300 0.013 0.000 2.365 280 Y HA 0.291 4.849 4.550 0.014 0.000 0.340 280 Y C -0.324 175.568 175.900 -0.012 0.000 1.016 280 Y CA -0.654 57.453 58.100 0.010 0.000 1.196 280 Y CB 0.442 38.853 38.460 -0.082 0.000 1.167 280 Y HN -0.286 nan 8.280 nan 0.000 0.509 281 N N 8.555 126.882 118.700 -0.622 0.000 2.519 281 N HA 0.312 5.060 4.740 0.014 0.000 0.286 281 N C -2.502 172.631 175.510 -0.628 0.000 1.079 281 N CA -2.367 50.408 53.050 -0.457 0.000 0.878 281 N CB 2.126 40.495 38.487 -0.196 0.000 1.375 281 N HN 0.330 nan 8.380 nan 0.000 0.514 282 P HA -0.008 nan 4.420 nan 0.000 0.226 282 P C 0.095 177.296 177.300 -0.166 0.000 1.153 282 P CA 0.910 63.793 63.100 -0.361 0.000 0.777 282 P CB 0.425 32.101 31.700 -0.039 0.000 0.794 283 N N 0.144 118.760 118.700 -0.139 0.000 2.457 283 N HA -0.035 4.713 4.740 0.014 0.000 0.180 283 N C 1.075 176.537 175.510 -0.080 0.000 1.050 283 N CA 0.502 53.505 53.050 -0.080 0.000 0.906 283 N CB -0.030 38.424 38.487 -0.055 0.000 0.968 283 N HN 0.056 nan 8.380 nan 0.000 0.445 284 K N 0.004 120.333 120.400 -0.118 0.000 2.399 284 K HA 0.226 4.554 4.320 0.014 0.000 0.204 284 K C 0.128 176.683 176.600 -0.076 0.000 1.023 284 K CA 0.156 56.394 56.287 -0.083 0.000 1.127 284 K CB 0.926 33.381 32.500 -0.074 0.000 0.856 284 K HN -0.016 nan 8.250 nan 0.000 0.514 285 T N -0.795 113.706 114.554 -0.089 0.000 2.762 285 T HA 0.329 4.687 4.350 0.014 0.000 0.301 285 T C -0.319 174.376 174.700 -0.007 0.000 1.299 285 T CA -0.525 61.550 62.100 -0.042 0.000 1.005 285 T CB 1.142 69.986 68.868 -0.041 0.000 1.377 285 T HN 0.060 nan 8.240 nan 0.000 0.504 286 N N -0.500 118.218 118.700 0.031 0.000 2.414 286 N HA 0.177 4.925 4.740 0.014 0.000 0.177 286 N C 0.457 176.018 175.510 0.084 0.000 1.062 286 N CA -0.360 52.717 53.050 0.046 0.000 0.890 286 N CB 0.259 38.765 38.487 0.031 0.000 1.070 286 N HN 0.503 nan 8.380 nan 0.000 0.454 287 R N 2.613 123.183 120.500 0.117 0.000 2.590 287 R HA 0.221 4.570 4.340 0.014 0.000 0.274 287 R C -2.509 173.939 176.300 0.247 0.000 1.061 287 R CA -1.239 54.949 56.100 0.146 0.000 1.081 287 R CB -0.453 29.932 30.300 0.142 0.000 0.984 287 R HN -0.055 nan 8.270 nan 0.000 0.448 288 P HA -0.040 nan 4.420 nan 0.000 0.272 288 P C -0.887 176.385 177.300 -0.047 0.000 1.223 288 P CA -0.293 62.867 63.100 0.099 0.000 0.784 288 P CB 0.407 32.115 31.700 0.014 0.000 0.923 289 F N 2.760 122.402 119.950 -0.513 0.000 2.467 289 F HA 0.185 4.724 4.527 0.020 0.000 0.362 289 F C 0.324 175.914 175.800 -0.350 0.000 1.090 289 F CA -0.618 56.947 58.000 -0.725 0.000 1.202 289 F CB 0.078 38.381 39.000 -1.161 0.000 1.113 289 F HN 0.078 nan 8.300 nan 0.000 0.541 290 I N 5.518 125.421 120.570 -1.111 0.000 2.416 290 I HA 0.113 4.291 4.170 0.014 0.000 0.288 290 I C 0.392 176.048 176.117 -0.768 0.000 1.051 290 I CA -0.205 60.674 61.300 -0.702 0.000 1.375 290 I CB 0.350 38.057 38.000 -0.487 0.000 1.407 290 I HN 0.481 nan 8.210 nan 0.000 0.516 291 S N 6.163 121.618 115.700 -0.407 0.000 2.584 291 S HA 0.243 4.721 4.470 0.014 0.000 0.273 291 S C 0.205 174.624 174.600 -0.302 0.000 1.311 291 S CA -0.782 57.237 58.200 -0.302 0.000 1.034 291 S CB 0.896 63.933 63.200 -0.270 0.000 0.939 291 S HN 0.407 nan 8.310 nan 0.000 0.513 292 Q N 2.157 121.787 119.800 -0.284 0.000 2.364 292 Q HA 0.192 4.540 4.340 0.014 0.000 0.267 292 Q C -0.453 175.326 176.000 -0.368 0.000 0.999 292 Q CA 0.088 55.715 55.803 -0.293 0.000 0.886 292 Q CB 0.289 28.867 28.738 -0.266 0.000 1.243 292 Q HN 0.336 nan 8.270 nan 0.000 0.415 293 K N 3.013 123.196 120.400 -0.361 0.000 2.316 293 K HA 0.436 4.764 4.320 0.014 0.000 0.267 293 K C -0.272 176.033 176.600 -0.492 0.000 1.025 293 K CA -0.527 55.480 56.287 -0.467 0.000 0.896 293 K CB 1.097 33.279 32.500 -0.531 0.000 1.124 293 K HN 0.437 nan 8.250 nan 0.000 0.451 294 I N 4.480 124.799 120.570 -0.418 0.000 2.330 294 I HA 0.140 4.319 4.170 0.014 0.000 0.286 294 I C 0.621 176.822 176.117 0.139 0.000 1.025 294 I CA -0.461 60.757 61.300 -0.136 0.000 1.197 294 I CB 0.767 38.681 38.000 -0.142 0.000 1.358 294 I HN 0.478 nan 8.210 nan 0.000 0.467 295 H N 5.218 124.283 119.070 -0.009 0.000 2.586 295 H HA 0.305 4.870 4.556 0.014 0.000 0.273 295 H C -0.733 174.144 175.328 -0.753 0.000 0.997 295 H CA 0.103 55.929 56.048 -0.370 0.000 1.177 295 H CB 0.244 29.660 29.762 -0.577 0.000 1.471 295 H HN 0.303 nan 8.280 nan 0.000 0.538 296 F N 1.378 121.538 119.950 0.350 0.000 2.577 296 F HA 0.370 4.905 4.527 0.014 0.000 0.344 296 F C -2.255 173.538 175.800 -0.012 0.000 1.145 296 F CA -2.815 55.262 58.000 0.128 0.000 0.996 296 F CB 1.571 40.625 39.000 0.090 0.000 1.248 296 F HN -0.172 nan 8.300 nan 0.000 0.447 297 P HA 0.059 nan 4.420 nan 0.000 0.269 297 P C 0.338 177.525 177.300 -0.188 0.000 1.215 297 P CA -0.017 62.642 63.100 -0.734 0.000 0.780 297 P CB 1.020 32.122 31.700 -0.996 0.000 0.898 298 D N 0.082 120.429 120.400 -0.088 0.000 2.355 298 D HA 0.069 4.717 4.640 0.014 0.000 0.218 298 D C 0.094 176.487 176.300 0.155 0.000 1.004 298 D CA 1.077 55.121 54.000 0.073 0.000 0.880 298 D CB 0.056 40.936 40.800 0.134 0.000 0.911 298 D HN 0.286 nan 8.370 nan 0.000 0.528 299 F N -0.079 119.806 119.950 -0.108 0.000 2.725 299 F HA 0.300 4.835 4.527 0.013 0.000 0.311 299 F C -1.845 173.877 175.800 -0.129 0.000 1.121 299 F CA -0.777 57.185 58.000 -0.063 0.000 0.978 299 F CB 1.549 40.560 39.000 0.019 0.000 1.274 299 F HN -0.359 nan 8.300 nan 0.000 0.440 300 S N 2.895 117.910 115.700 -1.141 0.000 2.536 300 S HA 0.743 5.221 4.470 0.014 0.000 0.271 300 S C -1.595 172.368 174.600 -1.061 0.000 1.134 300 S CA -0.179 57.508 58.200 -0.855 0.000 0.897 300 S CB 1.876 64.776 63.200 -0.500 0.000 1.094 300 S HN 1.039 nan 8.310 nan 0.000 0.473 301 T N 2.501 116.695 114.554 -0.599 0.000 2.933 301 T HA 0.542 4.900 4.350 0.014 0.000 0.305 301 T C -0.345 174.201 174.700 -0.257 0.000 1.092 301 T CA -0.525 61.326 62.100 -0.414 0.000 1.008 301 T CB 1.319 70.002 68.868 -0.310 0.000 1.102 301 T HN 0.646 nan 8.240 nan 0.000 0.469 302 R N 1.974 122.349 120.500 -0.209 0.000 2.577 302 R HA 0.223 4.571 4.340 0.014 0.000 0.344 302 R C -0.229 175.986 176.300 -0.141 0.000 1.037 302 R CA -0.159 55.867 56.100 -0.123 0.000 1.102 302 R CB 0.439 30.690 30.300 -0.082 0.000 1.313 302 R HN 0.480 nan 8.270 nan 0.000 0.561 303 D N 0.241 120.506 120.400 -0.225 0.000 2.368 303 D HA 0.092 4.741 4.640 0.014 0.000 0.218 303 D C 1.263 177.364 176.300 -0.331 0.000 1.112 303 D CA 0.254 54.119 54.000 -0.224 0.000 0.834 303 D CB 0.661 41.344 40.800 -0.194 0.000 0.953 303 D HN 0.131 nan 8.370 nan 0.000 0.505 304 I N -0.250 120.042 120.570 -0.464 0.000 2.729 304 I HA 0.026 4.204 4.170 0.014 0.000 0.256 304 I C 0.845 176.533 176.117 -0.715 0.000 1.115 304 I CA 0.828 61.692 61.300 -0.727 0.000 1.446 304 I CB -0.252 37.045 38.000 -1.171 0.000 1.176 304 I HN 0.002 nan 8.210 nan 0.000 0.446 305 H N 0.643 119.593 119.070 -0.200 0.000 2.771 305 H HA 0.503 5.067 4.556 0.014 0.000 0.367 305 H C -0.015 175.219 175.328 -0.156 0.000 1.172 305 H CA -0.559 55.394 56.048 -0.158 0.000 1.186 305 H CB 2.010 31.691 29.762 -0.136 0.000 1.790 305 H HN -0.074 nan 8.280 nan 0.000 0.556 306 R N 0.613 121.072 120.500 -0.069 0.000 2.662 306 R HA 0.213 4.562 4.340 0.014 0.000 0.396 306 R C -0.070 175.953 176.300 -0.462 0.000 1.096 306 R CA -0.161 55.860 56.100 -0.132 0.000 1.081 306 R CB 0.389 30.657 30.300 -0.054 0.000 1.382 306 R HN 0.410 nan 8.270 nan 0.000 0.580 307 N N -0.861 117.419 118.700 -0.700 0.000 3.179 307 N HA 0.081 4.829 4.740 0.014 0.000 0.250 307 N C -1.385 173.845 175.510 -0.466 0.000 1.507 307 N CA -0.739 51.841 53.050 -0.783 0.000 0.883 307 N CB 0.755 39.023 38.487 -0.366 0.000 1.435 307 N HN -0.191 nan 8.380 nan 0.000 0.532 308 Y N 0.447 120.534 120.300 -0.355 0.000 2.944 308 Y HA -0.003 4.556 4.550 0.014 0.000 0.340 308 Y C 0.498 176.277 175.900 -0.202 0.000 1.275 308 Y CA -0.129 57.826 58.100 -0.242 0.000 1.590 308 Y CB -0.421 37.840 38.460 -0.332 0.000 1.218 308 Y HN 0.027 nan 8.280 nan 0.000 0.576 309 V N 5.416 125.319 119.914 -0.018 0.000 2.348 309 V HA 0.127 4.255 4.120 0.014 0.000 0.270 309 V C 0.502 176.557 176.094 -0.065 0.000 1.037 309 V CA -0.576 61.664 62.300 -0.100 0.000 0.872 309 V CB 1.238 33.039 31.823 -0.037 0.000 1.002 309 V HN 0.781 nan 8.190 nan 0.000 0.464 310 D N 1.865 122.232 120.400 -0.054 0.000 2.431 310 D HA 0.157 4.805 4.640 0.014 0.000 0.213 310 D C -0.017 176.210 176.300 -0.121 0.000 1.130 310 D CA -0.107 53.879 54.000 -0.024 0.000 0.834 310 D CB 0.678 41.553 40.800 0.125 0.000 0.985 310 D HN 0.421 nan 8.370 nan 0.000 0.504 311 C N 0.429 119.653 119.300 -0.127 0.000 3.146 311 C HA 0.668 5.137 4.460 0.014 0.000 0.405 311 C C -1.722 173.185 174.990 -0.138 0.000 1.012 311 C CA -0.600 58.270 59.018 -0.247 0.000 1.217 311 C CB 0.723 28.202 27.740 -0.436 0.000 1.599 311 C HN 0.111 nan 8.230 nan 0.000 0.567 312 V N 5.790 125.622 119.914 -0.137 0.000 2.888 312 V HA 0.940 5.068 4.120 0.014 0.000 0.309 312 V C -1.066 175.040 176.094 0.020 0.000 1.114 312 V CA -0.286 62.028 62.300 0.023 0.000 0.940 312 V CB 2.104 33.943 31.823 0.026 0.000 1.021 312 V HN 1.033 nan 8.190 nan 0.000 0.426 313 R N 4.290 124.874 120.500 0.141 0.000 2.548 313 R HA 0.508 4.857 4.340 0.014 0.000 0.280 313 R C -1.911 174.431 176.300 0.069 0.000 1.061 313 R CA -0.444 55.767 56.100 0.185 0.000 0.915 313 R CB 1.299 31.846 30.300 0.412 0.000 1.210 313 R HN 0.730 nan 8.270 nan 0.000 0.442 314 W N 4.638 125.977 121.300 0.066 0.000 2.193 314 W HA 0.223 4.891 4.660 0.014 0.000 0.338 314 W C -0.057 176.471 176.519 0.015 0.000 1.310 314 W CA -0.056 57.289 57.345 0.001 0.000 1.243 314 W CB 0.447 29.907 29.460 -0.001 0.000 1.165 314 W HN 0.337 nan 8.180 nan 0.000 0.566 315 L N 4.986 126.342 121.223 0.221 0.000 2.433 315 L HA 0.599 4.947 4.340 0.014 0.000 0.256 315 L C 0.607 177.560 176.870 0.139 0.000 1.063 315 L CA 0.576 55.505 54.840 0.147 0.000 0.922 315 L CB 0.249 42.354 42.059 0.077 0.000 1.238 315 L HN 0.771 nan 8.230 nan 0.000 0.466 316 G N 3.338 112.223 108.800 0.140 0.000 2.561 316 G HA2 -0.357 3.611 3.960 0.014 0.000 0.289 316 G HA3 -0.357 3.611 3.960 0.014 0.000 0.289 316 G C 0.486 175.472 174.900 0.143 0.000 1.169 316 G CA 0.484 45.638 45.100 0.090 0.000 0.980 316 G HN 0.504 nan 8.290 nan 0.000 0.550 317 D N 1.115 121.579 120.400 0.106 0.000 2.340 317 D HA 0.262 4.910 4.640 0.014 0.000 0.220 317 D C 1.429 177.828 176.300 0.165 0.000 1.039 317 D CA 0.343 54.436 54.000 0.154 0.000 0.866 317 D CB 0.084 40.917 40.800 0.055 0.000 0.913 317 D HN 0.388 nan 8.370 nan 0.000 0.523 318 L N 0.326 121.589 121.223 0.067 0.000 2.416 318 L HA 0.381 4.729 4.340 0.014 0.000 0.263 318 L C 0.225 176.909 176.870 -0.309 0.000 1.065 318 L CA -0.833 53.922 54.840 -0.142 0.000 0.798 318 L CB 1.366 43.358 42.059 -0.111 0.000 1.267 318 L HN -0.240 nan 8.230 nan 0.000 0.467 319 I N 1.939 122.093 120.570 -0.693 0.000 2.474 319 I HA 0.393 4.572 4.170 0.014 0.000 0.294 319 I C -0.423 175.392 176.117 -0.503 0.000 1.005 319 I CA -0.385 60.398 61.300 -0.860 0.000 1.113 319 I CB 1.878 38.888 38.000 -1.650 0.000 1.289 319 I HN 0.375 nan 8.210 nan 0.000 0.436 320 L N 5.787 126.897 121.223 -0.187 0.000 2.296 320 L HA 0.526 4.874 4.340 0.014 0.000 0.286 320 L C 0.108 177.134 176.870 0.260 0.000 1.023 320 L CA -0.147 54.699 54.840 0.010 0.000 0.812 320 L CB 1.593 43.636 42.059 -0.027 0.000 1.223 320 L HN 0.723 nan 8.230 nan 0.000 0.421 321 S N 1.962 117.892 115.700 0.383 0.000 2.588 321 S HA 0.827 5.306 4.470 0.014 0.000 0.275 321 S C -1.090 173.759 174.600 0.414 0.000 1.130 321 S CA -1.072 57.414 58.200 0.476 0.000 0.855 321 S CB 2.440 65.990 63.200 0.584 0.000 1.116 321 S HN 0.615 nan 8.310 nan 0.000 0.472 322 K N -0.509 119.989 120.400 0.164 0.000 2.443 322 K HA 0.835 5.164 4.320 0.014 0.000 0.251 322 K C -0.417 175.930 176.600 -0.422 0.000 0.972 322 K CA -0.713 55.558 56.287 -0.026 0.000 0.833 322 K CB 1.974 34.625 32.500 0.252 0.000 1.317 322 K HN 0.558 nan 8.250 nan 0.000 0.441 323 S N -0.450 115.016 115.700 -0.390 0.000 2.855 323 S HA 0.368 4.846 4.470 0.014 0.000 0.308 323 S C -0.107 174.487 174.600 -0.009 0.000 1.077 323 S CA -0.634 57.423 58.200 -0.238 0.000 0.896 323 S CB 0.666 63.702 63.200 -0.273 0.000 1.339 323 S HN 0.872 nan 8.310 nan 0.000 0.602 324 C N 1.024 120.337 119.300 0.020 0.000 2.285 324 C HA 0.625 5.094 4.460 0.014 0.000 0.361 324 C C 0.433 175.437 174.990 0.023 0.000 1.361 324 C CA -0.611 58.454 59.018 0.077 0.000 1.775 324 C CB -2.355 25.461 27.740 0.127 0.000 2.409 324 C HN 0.754 nan 8.230 nan 0.000 0.572 325 E N 0.598 120.795 120.200 -0.005 0.000 2.734 325 E HA 0.140 4.498 4.350 0.014 0.000 0.211 325 E C -0.212 176.315 176.600 -0.123 0.000 0.991 325 E CA -0.392 55.979 56.400 -0.048 0.000 1.065 325 E CB 0.012 29.688 29.700 -0.041 0.000 1.047 325 E HN 0.522 nan 8.360 nan 0.000 0.470 326 N N 0.586 119.184 118.700 -0.170 0.000 2.780 326 N HA -0.172 4.577 4.740 0.014 0.000 0.248 326 N C -0.971 173.930 175.510 -1.016 0.000 1.102 326 N CA 1.167 53.855 53.050 -0.603 0.000 0.697 326 N CB -1.133 37.139 38.487 -0.358 0.000 1.028 326 N HN 0.353 nan 8.380 nan 0.000 0.554 327 A N -0.105 122.379 122.820 -0.559 0.000 2.547 327 A HA 0.756 5.084 4.320 0.014 0.000 0.297 327 A C -0.406 177.256 177.584 0.130 0.000 1.056 327 A CA -0.611 51.268 52.037 -0.264 0.000 0.688 327 A CB 1.414 20.329 19.000 -0.141 0.000 1.282 327 A HN 0.132 nan 8.150 nan 0.000 0.400 328 I N 1.844 122.512 120.570 0.163 0.000 2.336 328 I HA 0.443 4.621 4.170 0.014 0.000 0.292 328 I C -0.505 175.520 176.117 -0.153 0.000 0.991 328 I CA -0.730 60.594 61.300 0.041 0.000 1.227 328 I CB 1.774 39.685 38.000 -0.147 0.000 1.366 328 I HN 0.343 nan 8.210 nan 0.000 0.466 329 V N 5.726 125.641 119.914 0.001 0.000 2.435 329 V HA 0.253 4.381 4.120 0.014 0.000 0.290 329 V C -0.341 175.736 176.094 -0.027 0.000 1.030 329 V CA -0.656 61.595 62.300 -0.080 0.000 0.881 329 V CB 1.752 33.536 31.823 -0.065 0.000 0.983 329 V HN 0.848 nan 8.190 nan 0.000 0.445 330 C N 8.304 127.489 119.300 -0.191 0.000 2.255 330 C HA 0.809 5.277 4.460 0.014 0.000 0.326 330 C C -0.469 174.530 174.990 0.015 0.000 1.258 330 C CA -0.589 58.346 59.018 -0.138 0.000 1.676 330 C CB -0.807 26.792 27.740 -0.235 0.000 2.314 330 C HN 0.977 nan 8.230 nan 0.000 0.509 331 W N 5.309 126.525 121.300 -0.139 0.000 3.038 331 W HA 0.696 5.364 4.660 0.014 0.000 0.347 331 W C -1.830 174.624 176.519 -0.108 0.000 1.219 331 W CA -0.981 56.291 57.345 -0.122 0.000 1.142 331 W CB 0.921 30.303 29.460 -0.131 0.000 1.484 331 W HN 0.711 nan 8.180 nan 0.000 0.586 332 K N 0.328 120.782 120.400 0.089 0.000 2.508 332 K HA 0.595 4.924 4.320 0.014 0.000 0.260 332 K C -3.073 173.602 176.600 0.126 0.000 0.949 332 K CA -1.974 54.223 56.287 -0.149 0.000 0.834 332 K CB 2.383 34.812 32.500 -0.120 0.000 1.365 332 K HN -0.103 nan 8.250 nan 0.000 0.437 333 P HA 0.048 nan 4.420 nan 0.000 0.266 333 P C 0.376 177.594 177.300 -0.137 0.000 1.195 333 P CA 1.332 64.219 63.100 -0.354 0.000 0.768 333 P CB 0.527 31.595 31.700 -1.053 0.000 0.838 334 G N 1.628 110.420 108.800 -0.014 0.000 2.642 334 G HA2 -0.180 3.788 3.960 0.014 0.000 0.231 334 G HA3 -0.180 3.788 3.960 0.014 0.000 0.231 334 G C -0.644 174.278 174.900 0.036 0.000 1.338 334 G CA -0.613 44.505 45.100 0.031 0.000 0.883 334 G HN 0.519 nan 8.290 nan 0.000 0.570 335 K N -0.744 119.671 120.400 0.025 0.000 2.179 335 K HA 0.484 4.812 4.320 0.014 0.000 0.238 335 K C 1.689 178.295 176.600 0.011 0.000 1.033 335 K CA -0.245 56.054 56.287 0.020 0.000 0.926 335 K CB 0.745 33.255 32.500 0.017 0.000 1.151 335 K HN 0.566 nan 8.250 nan 0.000 0.492 336 M N 1.761 121.366 119.600 0.009 0.000 2.159 336 M HA -0.171 4.317 4.480 0.014 0.000 0.263 336 M C 1.433 177.735 176.300 0.004 0.000 1.063 336 M CA 1.859 57.162 55.300 0.006 0.000 1.110 336 M CB -0.182 32.419 32.600 0.003 0.000 1.374 336 M HN 0.576 nan 8.290 nan 0.000 0.411 337 E N -0.945 119.257 120.200 0.004 0.000 2.479 337 E HA 0.034 4.392 4.350 0.014 0.000 0.193 337 E C -0.697 175.905 176.600 0.002 0.000 1.049 337 E CA 0.090 56.492 56.400 0.004 0.000 0.870 337 E CB -0.735 28.968 29.700 0.005 0.000 0.944 337 E HN 0.379 nan 8.360 nan 0.000 0.492 338 D N 2.735 123.135 120.400 -0.000 0.000 2.343 338 D HA 0.059 4.707 4.640 0.014 0.000 0.255 338 D C -0.270 176.025 176.300 -0.009 0.000 1.187 338 D CA 0.008 54.007 54.000 -0.003 0.000 0.875 338 D CB 0.741 41.539 40.800 -0.004 0.000 1.136 338 D HN 0.060 nan 8.370 nan 0.000 0.469 339 D N 2.239 122.636 120.400 -0.005 0.000 2.450 339 D HA -0.083 4.565 4.640 0.014 0.000 0.247 339 D C 1.402 177.695 176.300 -0.011 0.000 1.162 339 D CA -0.359 53.638 54.000 -0.006 0.000 0.879 339 D CB 0.942 41.742 40.800 -0.001 0.000 1.163 339 D HN 0.259 nan 8.370 nan 0.000 0.472 340 I N 3.694 124.256 120.570 -0.012 0.000 2.236 340 I HA -0.296 3.883 4.170 0.014 0.000 0.249 340 I C 1.302 177.419 176.117 -0.000 0.000 1.102 340 I CA 1.631 62.926 61.300 -0.008 0.000 1.365 340 I CB 0.101 38.117 38.000 0.027 0.000 1.051 340 I HN 0.364 nan 8.210 nan 0.000 0.420 341 D N 0.084 120.483 120.400 -0.002 0.000 2.349 341 D HA -0.023 4.626 4.640 0.014 0.000 0.224 341 D C 1.588 177.898 176.300 0.017 0.000 1.029 341 D CA 0.575 54.579 54.000 0.008 0.000 0.879 341 D CB 0.026 40.826 40.800 -0.000 0.000 0.906 341 D HN 0.453 nan 8.370 nan 0.000 0.528 342 K N 0.068 120.476 120.400 0.013 0.000 2.358 342 K HA 0.139 4.467 4.320 0.014 0.000 0.200 342 K C 0.360 176.975 176.600 0.025 0.000 1.030 342 K CA -0.347 55.952 56.287 0.019 0.000 1.097 342 K CB 1.310 33.819 32.500 0.014 0.000 0.862 342 K HN -0.033 nan 8.250 nan 0.000 0.534 343 I N 2.687 123.271 120.570 0.023 0.000 2.618 343 I HA 0.005 4.183 4.170 0.014 0.000 0.284 343 I C 0.410 176.573 176.117 0.076 0.000 1.146 343 I CA 0.405 61.727 61.300 0.036 0.000 1.425 343 I CB 0.343 38.333 38.000 -0.018 0.000 1.383 343 I HN 0.007 nan 8.210 nan 0.000 0.562 344 K N 7.491 127.948 120.400 0.095 0.000 2.123 344 K HA 0.364 4.692 4.320 0.014 0.000 0.248 344 K C -1.704 174.971 176.600 0.125 0.000 0.969 344 K CA -1.395 54.945 56.287 0.089 0.000 0.882 344 K CB 0.918 33.455 32.500 0.061 0.000 1.080 344 K HN 0.186 nan 8.250 nan 0.000 0.441 345 P HA -0.147 nan 4.420 nan 0.000 0.222 345 P C 0.706 178.030 177.300 0.041 0.000 1.147 345 P CA 1.109 64.255 63.100 0.076 0.000 0.790 345 P CB 0.217 31.941 31.700 0.040 0.000 0.780 346 S N -1.570 114.152 115.700 0.036 0.000 2.603 346 S HA -0.004 4.475 4.470 0.014 0.000 0.220 346 S C 0.806 175.431 174.600 0.041 0.000 0.967 346 S CA -0.187 58.021 58.200 0.012 0.000 0.920 346 S CB -0.920 62.283 63.200 0.005 0.000 0.773 346 S HN 0.019 nan 8.310 nan 0.000 0.529 347 E N 2.909 123.182 120.200 0.122 0.000 2.694 347 E HA 0.029 4.387 4.350 0.014 0.000 0.250 347 E C 0.821 177.516 176.600 0.158 0.000 0.963 347 E CA 0.529 57.042 56.400 0.190 0.000 0.949 347 E CB 0.390 30.297 29.700 0.344 0.000 0.911 347 E HN 0.409 nan 8.360 nan 0.000 0.500 348 S N 2.418 118.178 115.700 0.099 0.000 2.539 348 S HA 0.182 4.660 4.470 0.014 0.000 0.221 348 S C 0.109 174.752 174.600 0.072 0.000 0.987 348 S CA -0.410 57.816 58.200 0.042 0.000 0.929 348 S CB -0.098 63.103 63.200 0.002 0.000 0.832 348 S HN 0.469 nan 8.310 nan 0.000 0.492 349 N N 0.849 119.627 118.700 0.131 0.000 2.472 349 N HA 0.659 5.407 4.740 0.014 0.000 0.289 349 N C -0.937 174.681 175.510 0.181 0.000 1.156 349 N CA -0.785 52.331 53.050 0.109 0.000 0.940 349 N CB 2.155 40.685 38.487 0.073 0.000 1.200 349 N HN 0.227 nan 8.380 nan 0.000 0.511 350 V N -2.293 117.693 119.914 0.120 0.000 3.102 350 V HA 0.724 4.852 4.120 0.014 0.000 0.312 350 V C -0.650 175.501 176.094 0.094 0.000 1.135 350 V CA -0.672 61.720 62.300 0.155 0.000 1.022 350 V CB 1.892 33.780 31.823 0.108 0.000 1.056 350 V HN 0.559 nan 8.190 nan 0.000 0.436 351 T N 4.074 118.705 114.554 0.129 0.000 2.840 351 T HA 0.625 4.983 4.350 0.014 0.000 0.287 351 T C -0.610 174.144 174.700 0.090 0.000 0.991 351 T CA -0.207 61.936 62.100 0.071 0.000 0.964 351 T CB 1.119 70.014 68.868 0.045 0.000 0.954 351 T HN 0.600 nan 8.240 nan 0.000 0.438 352 I N 4.559 125.148 120.570 0.031 0.000 2.312 352 I HA 0.225 4.403 4.170 0.014 0.000 0.291 352 I C 0.850 176.957 176.117 -0.017 0.000 1.031 352 I CA -0.538 60.771 61.300 0.017 0.000 1.293 352 I CB 0.804 38.776 38.000 -0.047 0.000 1.403 352 I HN 0.658 nan 8.210 nan 0.000 0.484 353 L N 5.601 126.817 121.223 -0.012 0.000 2.567 353 L HA 0.394 4.743 4.340 0.014 0.000 0.225 353 L C 0.994 177.837 176.870 -0.045 0.000 1.119 353 L CA 0.267 55.091 54.840 -0.027 0.000 0.871 353 L CB -0.028 42.029 42.059 -0.002 0.000 1.036 353 L HN 0.868 nan 8.230 nan 0.000 0.459 354 G N -0.412 108.322 108.800 -0.110 0.000 2.321 354 G HA2 0.346 4.314 3.960 0.014 0.000 0.298 354 G HA3 0.346 4.314 3.960 0.014 0.000 0.298 354 G C -1.815 172.879 174.900 -0.344 0.000 1.385 354 G CA -0.877 44.128 45.100 -0.158 0.000 0.856 354 G HN -0.090 nan 8.290 nan 0.000 0.584 355 R N -0.429 119.833 120.500 -0.396 0.000 2.535 355 R HA 0.567 4.915 4.340 0.014 0.000 0.274 355 R C -1.689 174.402 176.300 -0.348 0.000 1.090 355 R CA -0.782 55.051 56.100 -0.444 0.000 0.930 355 R CB 1.055 31.231 30.300 -0.207 0.000 1.223 355 R HN 0.324 nan 8.270 nan 0.000 0.441 356 F N 2.961 122.826 119.950 -0.143 0.000 2.334 356 F HA 0.343 4.878 4.527 0.013 0.000 0.367 356 F C 0.321 176.133 175.800 0.019 0.000 1.115 356 F CA -0.922 56.996 58.000 -0.136 0.000 1.116 356 F CB 0.923 39.455 39.000 -0.779 0.000 1.230 356 F HN 0.285 nan 8.300 nan 0.000 0.484 357 D N 2.490 123.031 120.400 0.234 0.000 2.348 357 D HA 0.473 5.121 4.640 0.014 0.000 0.249 357 D C -0.343 176.054 176.300 0.161 0.000 1.110 357 D CA 0.273 54.279 54.000 0.011 0.000 0.967 357 D CB 1.411 42.199 40.800 -0.019 0.000 1.139 357 D HN 0.502 nan 8.370 nan 0.000 0.466 358 Y N -3.045 117.262 120.300 0.011 0.000 2.871 358 Y HA 0.599 5.158 4.550 0.014 0.000 0.331 358 Y C -1.160 174.696 175.900 -0.073 0.000 1.378 358 Y CA -1.130 56.829 58.100 -0.236 0.000 1.079 358 Y CB 0.590 38.533 38.460 -0.862 0.000 1.441 358 Y HN 0.147 nan 8.280 nan 0.000 0.446 359 S N -0.211 115.620 115.700 0.218 0.000 2.638 359 S HA 0.423 4.901 4.470 0.014 0.000 0.302 359 S C -1.345 173.403 174.600 0.247 0.000 1.096 359 S CA -0.924 57.389 58.200 0.189 0.000 0.953 359 S CB 1.537 64.860 63.200 0.206 0.000 1.107 359 S HN 0.710 nan 8.310 nan 0.000 0.503 360 Q N -0.628 119.266 119.800 0.156 0.000 2.453 360 Q HA -0.204 4.144 4.340 0.014 0.000 0.330 360 Q C -0.699 175.407 176.000 0.176 0.000 1.417 360 Q CA 0.315 56.204 55.803 0.143 0.000 0.902 360 Q CB -1.651 27.164 28.738 0.128 0.000 1.154 360 Q HN 0.594 nan 8.270 nan 0.000 0.395 361 C N 0.877 120.292 119.300 0.190 0.000 3.471 361 C HA 0.195 4.663 4.460 0.014 0.000 0.191 361 C C 0.620 175.711 174.990 0.167 0.000 1.480 361 C CA -0.508 58.642 59.018 0.220 0.000 1.281 361 C CB 0.024 27.995 27.740 0.385 0.000 1.898 361 C HN 0.551 nan 8.230 nan 0.000 0.533 362 D N 1.228 121.695 120.400 0.113 0.000 2.367 362 D HA 0.127 4.775 4.640 0.014 0.000 0.207 362 D C 0.960 177.320 176.300 0.100 0.000 1.034 362 D CA 0.383 54.433 54.000 0.083 0.000 0.861 362 D CB 0.341 41.175 40.800 0.056 0.000 0.943 362 D HN 0.752 nan 8.370 nan 0.000 0.515 363 I N -1.328 119.304 120.570 0.103 0.000 2.612 363 I HA 0.302 4.480 4.170 0.014 0.000 0.295 363 I C 0.498 176.715 176.117 0.167 0.000 1.011 363 I CA -1.067 60.286 61.300 0.088 0.000 1.326 363 I CB 0.896 38.903 38.000 0.013 0.000 1.427 363 I HN -0.142 nan 8.210 nan 0.000 0.537 364 W N 3.898 125.261 121.300 0.106 0.000 2.415 364 W HA 0.410 5.078 4.660 0.013 0.000 0.355 364 W C -0.851 175.795 176.519 0.210 0.000 1.161 364 W CA -1.334 56.100 57.345 0.148 0.000 1.315 364 W CB 0.058 29.656 29.460 0.229 0.000 1.261 364 W HN 0.820 nan 8.180 nan 0.000 0.636 365 Y N 1.622 122.108 120.300 0.311 0.000 3.101 365 Y HA -0.170 4.388 4.550 0.013 0.000 0.165 365 Y C -1.111 174.810 175.900 0.034 0.000 1.901 365 Y CA 0.120 58.267 58.100 0.079 0.000 1.173 365 Y CB -1.238 37.068 38.460 -0.257 0.000 1.568 365 Y HN 0.398 nan 8.280 nan 0.000 0.405 366 M N 2.893 122.482 119.600 -0.019 0.000 2.090 366 M HA 0.443 4.932 4.480 0.014 0.000 0.277 366 M C -0.487 175.774 176.300 -0.064 0.000 0.935 366 M CA -0.561 54.743 55.300 0.005 0.000 0.966 366 M CB 1.816 34.469 32.600 0.088 0.000 1.635 366 M HN 0.231 nan 8.290 nan 0.000 0.446 367 R N 2.350 122.780 120.500 -0.117 0.000 2.393 367 R HA 0.706 5.054 4.340 0.014 0.000 0.310 367 R C -0.524 175.732 176.300 -0.072 0.000 0.968 367 R CA -0.353 55.626 56.100 -0.201 0.000 0.867 367 R CB 0.821 30.968 30.300 -0.254 0.000 1.124 367 R HN 0.498 nan 8.270 nan 0.000 0.450 368 F N -0.116 119.846 119.950 0.020 0.000 2.370 368 F HA 0.741 5.276 4.527 0.014 0.000 0.319 368 F C 0.280 176.143 175.800 0.105 0.000 1.129 368 F CA -1.041 57.001 58.000 0.071 0.000 1.109 368 F CB 0.810 39.868 39.000 0.097 0.000 1.262 368 F HN 0.458 nan 8.300 nan 0.000 0.534 369 S N 2.034 118.028 115.700 0.489 0.000 2.599 369 S HA 0.786 5.264 4.470 0.014 0.000 0.287 369 S C -0.973 174.009 174.600 0.637 0.000 1.105 369 S CA -1.073 57.398 58.200 0.451 0.000 0.899 369 S CB 1.737 65.121 63.200 0.307 0.000 1.100 369 S HN 0.787 nan 8.310 nan 0.000 0.482 370 M N 1.873 121.827 119.600 0.590 0.000 2.777 370 M HA 0.438 4.927 4.480 0.014 0.000 0.307 370 M C -0.627 175.998 176.300 0.542 0.000 1.228 370 M CA -0.883 54.718 55.300 0.501 0.000 0.871 370 M CB 1.447 34.256 32.600 0.348 0.000 1.721 370 M HN 0.917 nan 8.290 nan 0.000 0.487 371 D N 0.130 120.578 120.400 0.079 0.000 2.411 371 D HA 0.054 4.702 4.640 0.014 0.000 0.251 371 D C 0.639 176.957 176.300 0.031 0.000 1.201 371 D CA -0.401 53.576 54.000 -0.038 0.000 0.996 371 D CB 0.765 41.257 40.800 -0.513 0.000 1.101 371 D HN 0.601 nan 8.370 nan 0.000 0.504 372 F N -0.136 119.494 119.950 -0.535 0.000 2.120 372 F HA -0.136 4.398 4.527 0.013 0.000 0.300 372 F C 1.495 176.944 175.800 -0.585 0.000 1.095 372 F CA 1.274 58.718 58.000 -0.926 0.000 1.249 372 F CB -0.173 37.971 39.000 -1.427 0.000 0.995 372 F HN 0.363 nan 8.300 nan 0.000 0.480 373 W N 0.594 121.820 121.300 -0.123 0.000 3.256 373 W HA 0.170 4.840 4.660 0.016 0.000 0.269 373 W C 0.676 177.122 176.519 -0.121 0.000 1.310 373 W CA 0.542 57.808 57.345 -0.131 0.000 1.673 373 W CB -0.483 28.968 29.460 -0.016 0.000 1.115 373 W HN 0.054 nan 8.180 nan 0.000 0.686 374 Q N -0.308 119.532 119.800 0.067 0.000 2.475 374 Q HA -0.294 4.054 4.340 0.014 0.000 0.280 374 Q C 0.987 177.036 176.000 0.081 0.000 1.234 374 Q CA 0.891 56.741 55.803 0.078 0.000 0.873 374 Q CB -1.650 27.133 28.738 0.075 0.000 1.256 374 Q HN 0.467 nan 8.270 nan 0.000 0.475 375 K N -0.123 120.322 120.400 0.075 0.000 2.243 375 K HA 0.066 4.394 4.320 0.014 0.000 0.201 375 K C 1.192 177.796 176.600 0.006 0.000 1.051 375 K CA 1.253 57.563 56.287 0.037 0.000 0.970 375 K CB 0.191 32.705 32.500 0.023 0.000 0.755 375 K HN 0.439 nan 8.250 nan 0.000 0.465 376 M N -0.844 118.736 119.600 -0.034 0.000 2.664 376 M HA 0.515 5.003 4.480 0.014 0.000 0.279 376 M C -1.557 174.795 176.300 0.087 0.000 1.275 376 M CA -1.115 54.184 55.300 -0.001 0.000 0.829 376 M CB 2.103 34.675 32.600 -0.046 0.000 1.727 376 M HN -0.147 nan 8.290 nan 0.000 0.459 377 L N 1.332 122.693 121.223 0.230 0.000 2.436 377 L HA 0.950 5.298 4.340 0.014 0.000 0.268 377 L C -1.650 175.511 176.870 0.485 0.000 0.974 377 L CA -0.312 54.730 54.840 0.336 0.000 0.826 377 L CB 1.947 44.076 42.059 0.115 0.000 1.291 377 L HN 1.033 nan 8.230 nan 0.000 0.406 378 A N 4.683 127.810 122.820 0.512 0.000 2.365 378 A HA 0.844 5.172 4.320 0.014 0.000 0.318 378 A C -1.788 175.967 177.584 0.285 0.000 1.091 378 A CA -0.498 51.716 52.037 0.295 0.000 0.763 378 A CB 1.768 20.776 19.000 0.014 0.000 1.248 378 A HN 0.601 nan 8.150 nan 0.000 0.442 379 L N 1.676 123.028 121.223 0.215 0.000 2.464 379 L HA 0.755 5.103 4.340 0.014 0.000 0.266 379 L C 0.208 177.118 176.870 0.066 0.000 0.965 379 L CA 0.095 55.038 54.840 0.173 0.000 0.833 379 L CB 1.954 44.127 42.059 0.191 0.000 1.296 379 L HN 0.892 nan 8.230 nan 0.000 0.405 380 G N 2.513 111.330 108.800 0.030 0.000 2.425 380 G HA2 0.472 4.440 3.960 0.014 0.000 0.302 380 G HA3 0.472 4.440 3.960 0.014 0.000 0.302 380 G C -0.547 174.392 174.900 0.065 0.000 1.159 380 G CA -0.486 44.624 45.100 0.016 0.000 0.865 380 G HN 0.840 nan 8.290 nan 0.000 0.515 381 N N -1.199 117.565 118.700 0.106 0.000 2.643 381 N HA 0.113 4.861 4.740 0.014 0.000 0.305 381 N C 1.121 176.683 175.510 0.086 0.000 1.283 381 N CA -0.659 52.474 53.050 0.137 0.000 0.946 381 N CB 0.597 39.239 38.487 0.258 0.000 1.149 381 N HN 0.547 nan 8.380 nan 0.000 0.600 382 Q N -0.949 118.909 119.800 0.097 0.000 2.444 382 Q HA 0.039 4.387 4.340 0.014 0.000 0.206 382 Q C 0.218 176.244 176.000 0.044 0.000 0.948 382 Q CA 0.834 56.678 55.803 0.067 0.000 0.946 382 Q CB -0.201 28.580 28.738 0.072 0.000 1.027 382 Q HN 0.484 nan 8.270 nan 0.000 0.513 383 V N -4.403 115.535 119.914 0.040 0.000 3.159 383 V HA 0.572 4.700 4.120 0.014 0.000 0.333 383 V C 0.854 176.929 176.094 -0.032 0.000 1.424 383 V CA 0.111 62.418 62.300 0.012 0.000 1.125 383 V CB 0.151 31.989 31.823 0.025 0.000 1.075 383 V HN 0.285 nan 8.190 nan 0.000 0.482 384 G N 0.885 109.654 108.800 -0.051 0.000 2.132 384 G HA2 -0.293 3.676 3.960 0.014 0.000 0.234 384 G HA3 -0.293 3.676 3.960 0.014 0.000 0.234 384 G C 0.099 174.898 174.900 -0.168 0.000 0.989 384 G CA 0.457 45.475 45.100 -0.138 0.000 0.676 384 G HN 0.868 nan 8.290 nan 0.000 0.522 385 K N 0.223 120.549 120.400 -0.123 0.000 2.172 385 K HA 0.700 5.028 4.320 0.014 0.000 0.276 385 K C 0.323 176.764 176.600 -0.264 0.000 1.013 385 K CA -0.797 55.361 56.287 -0.215 0.000 0.913 385 K CB 0.447 32.818 32.500 -0.215 0.000 1.055 385 K HN 0.173 nan 8.250 nan 0.000 0.461 386 L N 4.669 125.638 121.223 -0.424 0.000 2.322 386 L HA 0.393 4.741 4.340 0.014 0.000 0.279 386 L C -1.013 175.512 176.870 -0.575 0.000 1.036 386 L CA -0.916 53.667 54.840 -0.428 0.000 0.807 386 L CB 0.942 42.644 42.059 -0.594 0.000 1.226 386 L HN 0.644 nan 8.230 nan 0.000 0.433 387 Y N 1.658 121.707 120.300 -0.418 0.000 2.376 387 Y HA 0.577 5.135 4.550 0.013 0.000 0.340 387 Y C -0.348 175.167 175.900 -0.642 0.000 0.965 387 Y CA -0.943 56.758 58.100 -0.666 0.000 1.078 387 Y CB 2.183 40.059 38.460 -0.973 0.000 1.193 387 Y HN 0.095 nan 8.280 nan 0.000 0.452 388 V N 3.044 122.656 119.914 -0.503 0.000 2.483 388 V HA 0.299 4.427 4.120 0.014 0.000 0.297 388 V C -1.053 174.908 176.094 -0.221 0.000 1.027 388 V CA -1.114 61.068 62.300 -0.197 0.000 0.855 388 V CB 1.267 33.053 31.823 -0.062 0.000 0.995 388 V HN 0.726 nan 8.190 nan 0.000 0.424 389 W N 2.336 123.606 121.300 -0.049 0.000 2.376 389 W HA 0.345 5.013 4.660 0.013 0.000 0.312 389 W C -0.216 176.228 176.519 -0.125 0.000 1.060 389 W CA -0.669 56.574 57.345 -0.170 0.000 1.221 389 W CB 1.868 31.067 29.460 -0.436 0.000 1.281 389 W HN 0.578 nan 8.180 nan 0.000 0.456 390 D N 3.579 124.023 120.400 0.073 0.000 2.344 390 D HA 0.119 4.768 4.640 0.014 0.000 0.253 390 D C 0.586 176.891 176.300 0.009 0.000 1.255 390 D CA 0.222 54.242 54.000 0.034 0.000 0.894 390 D CB 0.667 41.477 40.800 0.017 0.000 1.067 390 D HN 0.300 nan 8.370 nan 0.000 0.492 391 L N 2.609 123.838 121.223 0.010 0.000 2.611 391 L HA 0.169 4.517 4.340 0.014 0.000 0.229 391 L C 0.973 177.853 176.870 0.015 0.000 1.137 391 L CA -0.004 54.841 54.840 0.008 0.000 0.901 391 L CB -0.108 41.967 42.059 0.026 0.000 1.098 391 L HN 0.292 nan 8.230 nan 0.000 0.456 392 E N 1.937 122.140 120.200 0.005 0.000 2.346 392 E HA 0.176 4.534 4.350 0.014 0.000 0.317 392 E C -0.596 176.000 176.600 -0.007 0.000 1.404 392 E CA -0.104 56.295 56.400 -0.003 0.000 1.534 392 E CB -0.222 29.469 29.700 -0.014 0.000 1.309 392 E HN 0.193 nan 8.360 nan 0.000 0.499 393 V N -1.608 118.305 119.914 -0.002 0.000 3.206 393 V HA 0.399 4.527 4.120 0.014 0.000 0.305 393 V C 0.793 176.885 176.094 -0.004 0.000 1.257 393 V CA -0.894 61.400 62.300 -0.010 0.000 1.057 393 V CB 2.005 33.814 31.823 -0.022 0.000 1.075 393 V HN 0.227 nan 8.190 nan 0.000 0.443 394 E N 0.316 120.510 120.200 -0.010 0.000 2.274 394 E HA 0.090 4.449 4.350 0.014 0.000 0.194 394 E C -0.280 176.332 176.600 0.020 0.000 0.996 394 E CA 1.020 57.423 56.400 0.004 0.000 0.840 394 E CB 0.118 29.821 29.700 0.005 0.000 0.772 394 E HN 0.809 nan 8.360 nan 0.000 0.491 395 D N -0.886 119.520 120.400 0.009 0.000 2.645 395 D HA 0.125 4.773 4.640 0.014 0.000 0.228 395 D C -2.155 174.193 176.300 0.079 0.000 1.148 395 D CA -1.708 52.331 54.000 0.064 0.000 0.860 395 D CB 2.149 43.034 40.800 0.141 0.000 1.548 395 D HN -0.310 nan 8.370 nan 0.000 0.460 396 P HA -0.179 nan 4.420 nan 0.000 0.216 396 P C 1.236 178.720 177.300 0.307 0.000 1.150 396 P CA 1.348 64.570 63.100 0.204 0.000 0.843 396 P CB -0.094 31.689 31.700 0.139 0.000 0.787 397 H N -0.471 118.693 119.070 0.157 0.000 2.563 397 H HA 0.115 4.679 4.556 0.014 0.000 0.272 397 H C 0.716 176.166 175.328 0.204 0.000 1.005 397 H CA 0.787 56.950 56.048 0.192 0.000 1.171 397 H CB -0.459 29.353 29.762 0.084 0.000 1.351 397 H HN 0.145 nan 8.280 nan 0.000 0.602 398 K N 0.878 121.130 120.400 -0.245 0.000 2.410 398 K HA 0.338 4.666 4.320 0.014 0.000 0.200 398 K C 0.553 177.134 176.600 -0.032 0.000 1.023 398 K CA 0.109 56.272 56.287 -0.208 0.000 1.149 398 K CB 0.723 33.067 32.500 -0.259 0.000 0.859 398 K HN 0.253 nan 8.250 nan 0.000 0.514 399 A N 1.971 124.815 122.820 0.040 0.000 2.531 399 A HA 0.027 4.355 4.320 0.014 0.000 0.236 399 A C -0.351 177.241 177.584 0.013 0.000 1.062 399 A CA 0.305 52.311 52.037 -0.052 0.000 0.760 399 A CB 0.127 18.864 19.000 -0.440 0.000 0.995 399 A HN 0.201 nan 8.150 nan 0.000 0.501 400 K N 1.433 121.842 120.400 0.016 0.000 2.240 400 K HA 0.408 4.736 4.320 0.014 0.000 0.271 400 K C -0.790 175.804 176.600 -0.010 0.000 1.018 400 K CA -0.340 55.960 56.287 0.021 0.000 0.874 400 K CB 1.548 34.049 32.500 0.001 0.000 1.098 400 K HN 0.628 nan 8.250 nan 0.000 0.458 401 C N 2.680 121.947 119.300 -0.056 0.000 2.341 401 C HA 0.524 4.992 4.460 0.014 0.000 0.338 401 C C -0.114 174.750 174.990 -0.210 0.000 1.257 401 C CA 0.083 58.931 59.018 -0.282 0.000 1.883 401 C CB 0.392 27.919 27.740 -0.356 0.000 2.334 401 C HN 0.781 nan 8.230 nan 0.000 0.524 402 T N 3.773 118.162 114.554 -0.275 0.000 2.876 402 T HA 0.661 5.019 4.350 0.014 0.000 0.289 402 T C -0.369 174.142 174.700 -0.314 0.000 1.014 402 T CA -0.235 61.746 62.100 -0.198 0.000 0.986 402 T CB 1.699 70.509 68.868 -0.097 0.000 1.021 402 T HN 0.834 nan 8.240 nan 0.000 0.458 403 T N 1.231 115.603 114.554 -0.302 0.000 2.885 403 T HA 0.810 5.168 4.350 0.014 0.000 0.285 403 T C -0.765 173.716 174.700 -0.364 0.000 1.019 403 T CA -0.935 60.901 62.100 -0.440 0.000 1.010 403 T CB 0.868 69.434 68.868 -0.505 0.000 1.022 403 T HN 0.376 nan 8.240 nan 0.000 0.466 404 L N 2.722 123.649 121.223 -0.494 0.000 2.372 404 L HA 0.657 5.005 4.340 0.014 0.000 0.274 404 L C 0.128 176.752 176.870 -0.411 0.000 0.988 404 L CA -0.828 53.680 54.840 -0.554 0.000 0.833 404 L CB 2.154 43.498 42.059 -1.191 0.000 1.236 404 L HN 1.051 nan 8.230 nan 0.000 0.410 405 T N -1.740 112.776 114.554 -0.064 0.000 2.907 405 T HA 0.625 4.983 4.350 0.014 0.000 0.292 405 T C -1.063 173.832 174.700 0.325 0.000 1.043 405 T CA -0.844 61.290 62.100 0.057 0.000 1.003 405 T CB 2.230 71.081 68.868 -0.029 0.000 1.084 405 T HN 0.632 nan 8.240 nan 0.000 0.483 406 H N 0.384 119.520 119.070 0.111 0.000 2.759 406 H HA 0.375 4.939 4.556 0.014 0.000 0.354 406 H C 1.399 176.709 175.328 -0.031 0.000 1.074 406 H CA -0.767 55.321 56.048 0.067 0.000 1.226 406 H CB 1.310 31.047 29.762 -0.042 0.000 1.648 406 H HN 0.902 nan 8.280 nan 0.000 0.529 407 H N 3.824 122.778 119.070 -0.193 0.000 2.489 407 H HA -0.058 4.506 4.556 0.014 0.000 0.295 407 H C 0.150 175.538 175.328 0.100 0.000 1.082 407 H CA 1.221 57.238 56.048 -0.052 0.000 1.295 407 H CB 0.258 29.955 29.762 -0.108 0.000 1.380 407 H HN 0.513 nan 8.280 nan 0.000 0.548 408 K N 0.015 120.346 120.400 -0.115 0.000 2.358 408 K HA 0.126 4.454 4.320 0.014 0.000 0.197 408 K C 0.079 176.679 176.600 -0.000 0.000 1.025 408 K CA 0.050 56.324 56.287 -0.023 0.000 1.104 408 K CB 0.553 33.087 32.500 0.056 0.000 0.855 408 K HN 0.139 nan 8.250 nan 0.000 0.531 409 C N 1.189 120.300 119.300 -0.315 0.000 2.168 409 C HA 0.474 4.942 4.460 0.014 0.000 0.333 409 C C 1.261 176.065 174.990 -0.309 0.000 1.106 409 C CA -0.544 58.033 59.018 -0.735 0.000 1.574 409 C CB -0.855 25.952 27.740 -1.554 0.000 2.055 409 C HN 0.593 nan 8.230 nan 0.000 0.473 410 G N 3.450 112.167 108.800 -0.138 0.000 3.274 410 G HA2 0.506 4.474 3.960 0.014 0.000 0.250 410 G HA3 0.506 4.474 3.960 0.014 0.000 0.250 410 G C 0.483 175.364 174.900 -0.032 0.000 1.024 410 G CA 0.737 45.799 45.100 -0.063 0.000 0.840 410 G HN 0.954 nan 8.290 nan 0.000 0.522 411 A N 0.401 123.207 122.820 -0.023 0.000 2.269 411 A HA 0.811 5.140 4.320 0.014 0.000 0.319 411 A C 0.722 178.304 177.584 -0.002 0.000 1.110 411 A CA 0.106 52.149 52.037 0.010 0.000 0.847 411 A CB 0.622 19.650 19.000 0.046 0.000 1.161 411 A HN 1.057 nan 8.150 nan 0.000 0.497 412 A N 0.745 123.574 122.820 0.015 0.000 2.566 412 A HA 0.387 4.715 4.320 0.014 0.000 0.245 412 A C 0.017 177.619 177.584 0.029 0.000 1.056 412 A CA 0.300 52.352 52.037 0.025 0.000 0.757 412 A CB -0.666 18.355 19.000 0.035 0.000 0.979 412 A HN 0.636 nan 8.150 nan 0.000 0.508 413 I N 3.803 124.387 120.570 0.024 0.000 2.352 413 I HA 0.192 4.370 4.170 0.014 0.000 0.290 413 I C 1.321 177.474 176.117 0.060 0.000 1.036 413 I CA -0.391 60.929 61.300 0.032 0.000 1.336 413 I CB 1.119 39.117 38.000 -0.004 0.000 1.407 413 I HN 0.737 nan 8.210 nan 0.000 0.497 414 R N 3.877 124.428 120.500 0.085 0.000 2.156 414 R HA 0.209 4.557 4.340 0.014 0.000 0.207 414 R C 0.332 176.681 176.300 0.083 0.000 1.040 414 R CA 0.525 56.702 56.100 0.129 0.000 1.013 414 R CB 0.222 30.664 30.300 0.237 0.000 0.931 414 R HN 0.662 nan 8.270 nan 0.000 0.465 415 Q N -0.370 119.470 119.800 0.067 0.000 2.633 415 Q HA 0.216 4.565 4.340 0.014 0.000 0.289 415 Q C -1.585 174.426 176.000 0.019 0.000 0.940 415 Q CA -0.438 55.388 55.803 0.039 0.000 0.785 415 Q CB 2.326 31.096 28.738 0.053 0.000 1.467 415 Q HN 0.118 nan 8.270 nan 0.000 0.401 416 T N -1.390 113.163 114.554 -0.001 0.000 2.916 416 T HA 0.818 5.176 4.350 0.014 0.000 0.292 416 T C -0.827 173.853 174.700 -0.033 0.000 1.055 416 T CA -0.729 61.330 62.100 -0.068 0.000 1.009 416 T CB 1.787 70.564 68.868 -0.152 0.000 1.118 416 T HN 0.384 nan 8.240 nan 0.000 0.497 417 S N 0.203 115.867 115.700 -0.060 0.000 2.546 417 S HA 0.679 5.157 4.470 0.014 0.000 0.272 417 S C -1.708 173.013 174.600 0.202 0.000 1.140 417 S CA -0.833 57.449 58.200 0.136 0.000 0.920 417 S CB 0.564 63.886 63.200 0.204 0.000 1.083 417 S HN 0.548 nan 8.310 nan 0.000 0.476 418 F N 3.030 123.253 119.950 0.455 0.000 2.385 418 F HA 0.446 4.981 4.527 0.013 0.000 0.336 418 F C 1.382 177.331 175.800 0.249 0.000 1.100 418 F CA -0.330 57.871 58.000 0.336 0.000 1.116 418 F CB 1.470 40.655 39.000 0.307 0.000 1.166 418 F HN 0.653 nan 8.300 nan 0.000 0.511 419 S N 2.304 117.788 115.700 -0.360 0.000 2.587 419 S HA 0.120 4.598 4.470 0.014 0.000 0.260 419 S C 1.390 175.886 174.600 -0.174 0.000 1.353 419 S CA -0.594 57.127 58.200 -0.797 0.000 0.995 419 S CB 0.727 63.349 63.200 -0.963 0.000 0.912 419 S HN 0.820 nan 8.310 nan 0.000 0.568 420 R N 0.801 121.088 120.500 -0.354 0.000 2.096 420 R HA -0.133 4.215 4.340 0.014 0.000 0.235 420 R C 1.202 177.203 176.300 -0.497 0.000 1.127 420 R CA 1.899 57.497 56.100 -0.837 0.000 0.968 420 R CB -0.574 29.275 30.300 -0.751 0.000 0.861 420 R HN 0.926 nan 8.270 nan 0.000 0.440 421 D N -0.959 119.280 120.400 -0.269 0.000 2.349 421 D HA -0.006 4.643 4.640 0.014 0.000 0.224 421 D C 0.126 176.407 176.300 -0.033 0.000 1.029 421 D CA 0.641 54.565 54.000 -0.127 0.000 0.879 421 D CB 0.237 40.979 40.800 -0.098 0.000 0.906 421 D HN 0.109 nan 8.370 nan 0.000 0.528 422 S N -1.684 114.008 115.700 -0.013 0.000 3.261 422 S HA -0.264 4.214 4.470 0.014 0.000 0.287 422 S C 1.333 176.073 174.600 0.233 0.000 1.281 422 S CA 1.008 59.290 58.200 0.137 0.000 1.053 422 S CB -2.363 60.881 63.200 0.074 0.000 1.251 422 S HN 0.643 nan 8.310 nan 0.000 0.659 423 S N -0.072 115.701 115.700 0.122 0.000 2.496 423 S HA 0.367 4.845 4.470 0.014 0.000 0.224 423 S C 0.490 175.251 174.600 0.268 0.000 0.996 423 S CA 0.041 58.320 58.200 0.133 0.000 0.927 423 S CB -0.104 63.126 63.200 0.048 0.000 0.774 423 S HN 0.663 nan 8.310 nan 0.000 0.524 424 I N 1.288 122.017 120.570 0.265 0.000 2.582 424 I HA 0.521 4.699 4.170 0.014 0.000 0.292 424 I C -1.432 174.854 176.117 0.282 0.000 1.066 424 I CA -1.106 60.377 61.300 0.304 0.000 1.053 424 I CB 2.211 40.334 38.000 0.205 0.000 1.241 424 I HN 0.070 nan 8.210 nan 0.000 0.421 425 L N 7.204 128.553 121.223 0.209 0.000 2.356 425 L HA 0.610 4.958 4.340 0.014 0.000 0.277 425 L C -1.076 175.811 176.870 0.030 0.000 0.996 425 L CA -0.276 54.481 54.840 -0.138 0.000 0.822 425 L CB 1.321 42.947 42.059 -0.722 0.000 1.256 425 L HN 0.332 nan 8.230 nan 0.000 0.413 426 I N 4.422 124.988 120.570 -0.008 0.000 2.412 426 I HA 0.690 4.868 4.170 0.014 0.000 0.296 426 I C 0.085 176.147 176.117 -0.092 0.000 0.987 426 I CA -0.548 60.683 61.300 -0.114 0.000 1.180 426 I CB 1.521 39.195 38.000 -0.543 0.000 1.340 426 I HN 0.791 nan 8.210 nan 0.000 0.455 427 A N 6.298 129.143 122.820 0.041 0.000 2.365 427 A HA 0.811 5.139 4.320 0.014 0.000 0.318 427 A C -0.623 177.042 177.584 0.134 0.000 1.091 427 A CA -0.526 51.550 52.037 0.065 0.000 0.763 427 A CB 1.821 20.869 19.000 0.079 0.000 1.248 427 A HN 0.564 nan 8.150 nan 0.000 0.442 428 V N -1.254 118.720 119.914 0.099 0.000 2.769 428 V HA 0.838 4.966 4.120 0.014 0.000 0.312 428 V C -0.261 175.905 176.094 0.119 0.000 1.061 428 V CA -0.848 61.526 62.300 0.122 0.000 0.931 428 V CB 0.805 32.683 31.823 0.091 0.000 1.010 428 V HN 0.998 nan 8.190 nan 0.000 0.433 429 C N 2.389 121.764 119.300 0.124 0.000 2.719 429 C HA 0.532 5.000 4.460 0.014 0.000 0.327 429 C C 1.307 176.308 174.990 0.019 0.000 1.238 429 C CA -0.192 58.881 59.018 0.092 0.000 1.727 429 C CB 1.778 29.618 27.740 0.167 0.000 2.256 429 C HN 1.034 nan 8.230 nan 0.000 0.489 430 D N 0.968 121.364 120.400 -0.006 0.000 2.263 430 D HA -0.090 4.559 4.640 0.014 0.000 0.208 430 D C 1.154 177.432 176.300 -0.036 0.000 0.971 430 D CA 1.288 55.251 54.000 -0.062 0.000 0.867 430 D CB -0.128 40.652 40.800 -0.033 0.000 0.929 430 D HN 0.739 nan 8.370 nan 0.000 0.492 431 D N -1.040 119.366 120.400 0.010 0.000 2.358 431 D HA 0.284 4.932 4.640 0.014 0.000 0.224 431 D C 0.826 177.122 176.300 -0.007 0.000 1.123 431 D CA 0.335 54.342 54.000 0.012 0.000 0.833 431 D CB -0.153 40.669 40.800 0.037 0.000 0.946 431 D HN 0.005 nan 8.370 nan 0.000 0.505 432 A N -0.210 122.606 122.820 -0.006 0.000 3.021 432 A HA -0.188 4.140 4.320 0.014 0.000 0.257 432 A C 0.846 178.399 177.584 -0.052 0.000 1.277 432 A CA 0.896 52.909 52.037 -0.039 0.000 1.012 432 A CB -2.585 16.283 19.000 -0.220 0.000 1.147 432 A HN 0.830 nan 8.150 nan 0.000 0.861 433 S N -0.837 114.868 115.700 0.008 0.000 2.632 433 S HA 0.815 5.293 4.470 0.014 0.000 0.271 433 S C -0.108 174.469 174.600 -0.038 0.000 1.260 433 S CA -0.154 58.021 58.200 -0.041 0.000 1.010 433 S CB 1.641 64.900 63.200 0.098 0.000 0.965 433 S HN 0.856 nan 8.310 nan 0.000 0.534 434 I N 1.142 121.528 120.570 -0.307 0.000 2.619 434 I HA 0.441 4.619 4.170 0.014 0.000 0.292 434 I C -1.563 174.235 176.117 -0.532 0.000 1.100 434 I CA -0.510 60.652 61.300 -0.230 0.000 1.043 434 I CB 1.918 39.770 38.000 -0.247 0.000 1.239 434 I HN 0.715 nan 8.210 nan 0.000 0.420 435 W N 5.231 126.467 121.300 -0.107 0.000 2.739 435 W HA 0.601 5.269 4.660 0.014 0.000 0.331 435 W C -0.228 176.239 176.519 -0.086 0.000 1.049 435 W CA -0.566 56.715 57.345 -0.107 0.000 1.234 435 W CB 1.523 31.006 29.460 0.037 0.000 1.404 435 W HN 0.232 nan 8.180 nan 0.000 0.477 436 R N 2.455 122.923 120.500 -0.052 0.000 2.387 436 R HA 0.525 4.873 4.340 0.014 0.000 0.314 436 R C -1.671 174.582 176.300 -0.079 0.000 0.958 436 R CA -0.565 55.530 56.100 -0.009 0.000 0.846 436 R CB 0.950 31.237 30.300 -0.023 0.000 1.147 436 R HN 0.623 nan 8.270 nan 0.000 0.447 437 W N 3.361 124.724 121.300 0.104 0.000 2.619 437 W HA 0.327 4.995 4.660 0.013 0.000 0.327 437 W C -0.920 175.802 176.519 0.338 0.000 1.027 437 W CA -0.501 56.957 57.345 0.188 0.000 1.233 437 W CB 1.953 31.459 29.460 0.077 0.000 1.370 437 W HN 0.456 nan 8.180 nan 0.000 0.453 438 D N 2.023 122.718 120.400 0.491 0.000 2.198 438 D HA 0.418 5.067 4.640 0.014 0.000 0.247 438 D C 0.530 176.992 176.300 0.269 0.000 1.010 438 D CA -0.756 53.468 54.000 0.373 0.000 0.880 438 D CB 1.340 42.256 40.800 0.192 0.000 1.209 438 D HN 0.097 nan 8.370 nan 0.000 0.451 439 R N 0.000 120.498 120.500 -0.003 0.000 2.786 439 R HA 0.000 4.348 4.340 0.014 0.000 0.208 439 R CA 0.000 55.923 56.100 -0.295 0.000 0.921 439 R CB 0.000 30.064 30.300 -0.393 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535