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 2b4r_1_O DATA FIRST_RESID 3 DATA SEQUENCE ATKLGINGFG RIGRLVFRAA FGRKDIEVVA INDPFMDLNH LCYLLKYDSV DATA SEQUENCE HGQFPCEVTH ADGFLLIGEK KVSVFAEKDP SQIPWGKCQV DVVCESTGVF DATA SEQUENCE LTKELASSHL KGGAKKVIMS APPKDDTPIY VMGINHHQYD TKQLIVSNAS DATA SEQUENCE CTTNCLAPLA KVINDRFGIV EGLMTTVHAS TANQLVVDGP SKGGKDWRAG DATA SEQUENCE RCALSNIIPA STGAAKAVGK VLPELNGKLT GVAFRVPIGT VSVVDLVCRL DATA SEQUENCE QKPAKYEEVA LEIKKAAEGP LKGILGYTED EVVSQDFVHD NRSSIFDMKA DATA SEQUENCE GLALNDNFFK LVSWYDNEWG YSNRVLDLAV HITT 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.577 177.584 -0.012 0.000 1.274 3 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 3 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 4 T N 3.246 117.787 114.554 -0.022 0.000 2.891 4 T HA 0.200 4.569 4.350 0.032 0.000 0.296 4 T C -0.098 174.594 174.700 -0.013 0.000 1.025 4 T CA 0.737 62.821 62.100 -0.026 0.000 1.149 4 T CB -0.095 68.747 68.868 -0.044 0.000 1.007 4 T HN 0.331 nan 8.240 nan 0.000 0.528 5 K N 2.967 123.365 120.400 -0.003 0.000 2.292 5 K HA 0.354 4.693 4.320 0.032 0.000 0.270 5 K C -0.518 176.089 176.600 0.011 0.000 1.062 5 K CA -0.764 55.536 56.287 0.022 0.000 0.916 5 K CB 1.107 33.634 32.500 0.045 0.000 1.166 5 K HN 0.331 nan 8.250 nan 0.000 0.458 6 L N 1.981 123.217 121.223 0.021 0.000 2.307 6 L HA 0.487 4.846 4.340 0.032 0.000 0.282 6 L C 0.001 176.899 176.870 0.045 0.000 1.051 6 L CA 0.099 54.939 54.840 0.001 0.000 0.804 6 L CB 1.524 43.587 42.059 0.007 0.000 1.197 6 L HN 0.644 nan 8.230 nan 0.000 0.431 7 G N 5.162 113.921 108.800 -0.068 0.000 2.432 7 G HA2 0.670 4.649 3.960 0.032 0.000 0.331 7 G HA3 0.670 4.649 3.960 0.032 0.000 0.331 7 G C -1.195 173.655 174.900 -0.084 0.000 1.170 7 G CA -0.510 44.539 45.100 -0.084 0.000 0.943 7 G HN 0.579 nan 8.290 nan 0.000 0.483 8 I N 1.410 122.074 120.570 0.158 0.000 2.439 8 I HA 0.194 4.383 4.170 0.032 0.000 0.285 8 I C -0.892 175.443 176.117 0.364 0.000 1.021 8 I CA -0.854 60.584 61.300 0.230 0.000 1.091 8 I CB 2.178 40.408 38.000 0.384 0.000 1.242 8 I HN 0.306 nan 8.210 nan 0.000 0.439 9 N N 4.962 123.836 118.700 0.291 0.000 2.485 9 N HA 0.585 5.344 4.740 0.032 0.000 0.243 9 N C -0.145 175.586 175.510 0.369 0.000 0.987 9 N CA 0.206 53.514 53.050 0.429 0.000 0.940 9 N CB 1.201 39.988 38.487 0.501 0.000 1.122 9 N HN 0.853 nan 8.380 nan 0.000 0.509 10 G N 3.065 112.091 108.800 0.376 0.000 2.860 10 G HA2 -0.195 3.784 3.960 0.032 0.000 0.547 10 G HA3 -0.195 3.784 3.960 0.032 0.000 0.547 10 G C -0.735 174.373 174.900 0.346 0.000 1.103 10 G CA -0.805 44.492 45.100 0.329 0.000 1.126 10 G HN 0.483 nan 8.290 nan 0.000 0.490 11 F N 3.635 123.670 119.950 0.141 0.000 2.660 11 F HA 0.523 5.070 4.527 0.032 0.000 0.342 11 F C 1.190 177.037 175.800 0.080 0.000 1.195 11 F CA 0.042 58.099 58.000 0.095 0.000 1.300 11 F CB -0.082 38.942 39.000 0.039 0.000 1.616 11 F HN 0.591 nan 8.300 nan 0.000 0.592 12 G N 1.382 110.209 108.800 0.045 0.000 2.773 12 G HA2 0.147 4.126 3.960 0.032 0.000 0.186 12 G HA3 0.147 4.126 3.960 0.032 0.000 0.186 12 G C 1.104 175.972 174.900 -0.053 0.000 1.411 12 G CA -0.343 44.761 45.100 0.005 0.000 1.054 12 G HN 0.133 nan 8.290 nan 0.000 0.579 13 R N -0.652 119.854 120.500 0.010 0.000 2.073 13 R HA -0.015 4.344 4.340 0.032 0.000 0.234 13 R C 2.415 178.744 176.300 0.048 0.000 1.134 13 R CA 0.806 56.929 56.100 0.039 0.000 0.952 13 R CB -0.900 29.447 30.300 0.079 0.000 0.850 13 R HN 0.390 nan 8.270 nan 0.000 0.433 14 I N -0.235 120.375 120.570 0.066 0.000 2.233 14 I HA -0.059 4.130 4.170 0.032 0.000 0.243 14 I C 2.409 178.572 176.117 0.076 0.000 1.093 14 I CA 1.392 62.754 61.300 0.104 0.000 1.380 14 I CB -1.827 36.263 38.000 0.150 0.000 1.067 14 I HN 0.185 nan 8.210 nan 0.000 0.413 15 G N 1.235 110.068 108.800 0.055 0.000 2.476 15 G HA2 -0.255 3.724 3.960 0.032 0.000 0.218 15 G HA3 -0.255 3.724 3.960 0.032 0.000 0.218 15 G C 1.861 176.692 174.900 -0.114 0.000 1.164 15 G CA 0.447 45.591 45.100 0.073 0.000 0.768 15 G HN 0.325 nan 8.290 nan 0.000 0.560 16 R N -0.340 119.874 120.500 -0.477 0.000 2.115 16 R HA 0.142 4.501 4.340 0.032 0.000 0.230 16 R C 2.502 178.812 176.300 0.018 0.000 1.111 16 R CA 0.617 56.337 56.100 -0.634 0.000 0.976 16 R CB -0.295 29.615 30.300 -0.649 0.000 0.870 16 R HN 0.362 nan 8.270 nan 0.000 0.445 17 L N -0.149 121.123 121.223 0.082 0.000 2.307 17 L HA -0.026 4.333 4.340 0.032 0.000 0.211 17 L C 2.238 179.191 176.870 0.139 0.000 1.099 17 L CA 0.229 55.199 54.840 0.216 0.000 0.816 17 L CB -0.104 42.071 42.059 0.192 0.000 0.952 17 L HN -0.056 nan 8.230 nan 0.000 0.455 18 V N -0.099 119.876 119.914 0.101 0.000 2.343 18 V HA -0.321 3.818 4.120 0.032 0.000 0.247 18 V C 2.268 178.470 176.094 0.180 0.000 1.051 18 V CA 2.004 64.346 62.300 0.070 0.000 1.036 18 V CB -0.505 31.374 31.823 0.093 0.000 0.654 18 V HN 0.327 nan 8.190 nan 0.000 0.451 19 F N 0.995 121.058 119.950 0.189 0.000 2.069 19 F HA -0.217 4.329 4.527 0.031 0.000 0.298 19 F C 2.659 178.695 175.800 0.393 0.000 1.113 19 F CA 2.331 60.523 58.000 0.319 0.000 1.214 19 F CB -0.257 39.011 39.000 0.446 0.000 0.978 19 F HN -0.067 nan 8.300 nan 0.000 0.474 20 R N 0.172 121.048 120.500 0.627 0.000 2.083 20 R HA -0.174 4.185 4.340 0.032 0.000 0.237 20 R C 2.353 178.870 176.300 0.362 0.000 1.137 20 R CA 1.532 57.945 56.100 0.523 0.000 0.951 20 R CB -0.703 29.903 30.300 0.510 0.000 0.851 20 R HN 0.376 nan 8.270 nan 0.000 0.434 21 A N 0.422 123.369 122.820 0.212 0.000 1.902 21 A HA -0.077 4.262 4.320 0.032 0.000 0.217 21 A C 2.332 179.917 177.584 0.001 0.000 1.181 21 A CA 1.618 53.644 52.037 -0.018 0.000 0.623 21 A CB -0.826 17.884 19.000 -0.484 0.000 0.818 21 A HN 0.532 nan 8.150 nan 0.000 0.443 22 A N -1.376 121.441 122.820 -0.005 0.000 2.019 22 A HA -0.039 4.300 4.320 0.032 0.000 0.219 22 A C 1.959 179.541 177.584 -0.003 0.000 1.164 22 A CA 1.507 53.521 52.037 -0.037 0.000 0.644 22 A CB -0.696 18.266 19.000 -0.064 0.000 0.805 22 A HN 0.662 nan 8.150 nan 0.000 0.449 23 F N 1.240 121.129 119.950 -0.102 0.000 2.134 23 F HA -0.044 4.502 4.527 0.031 0.000 0.299 23 F C 2.144 177.933 175.800 -0.018 0.000 1.097 23 F CA 1.451 59.420 58.000 -0.051 0.000 1.264 23 F CB -0.616 38.420 39.000 0.060 0.000 1.001 23 F HN 0.190 nan 8.300 nan 0.000 0.479 24 G N 0.706 109.481 108.800 -0.042 0.000 2.848 24 G HA2 -0.006 3.973 3.960 0.032 0.000 0.208 24 G HA3 -0.006 3.973 3.960 0.032 0.000 0.208 24 G C 0.751 175.582 174.900 -0.114 0.000 1.152 24 G CA -0.199 44.832 45.100 -0.114 0.000 0.789 24 G HN 0.077 nan 8.290 nan 0.000 0.531 25 R N -0.094 120.341 120.500 -0.107 0.000 2.668 25 R HA 0.432 4.791 4.340 0.032 0.000 0.279 25 R C 0.277 176.517 176.300 -0.099 0.000 0.976 25 R CA -0.733 55.313 56.100 -0.090 0.000 0.978 25 R CB 1.425 31.678 30.300 -0.078 0.000 1.133 25 R HN -0.048 nan 8.270 nan 0.000 0.484 26 K N 0.846 121.199 120.400 -0.079 0.000 2.313 26 K HA -0.013 4.326 4.320 0.032 0.000 0.197 26 K C 0.857 177.426 176.600 -0.052 0.000 1.061 26 K CA 0.799 57.044 56.287 -0.068 0.000 0.980 26 K CB 0.161 32.626 32.500 -0.059 0.000 0.888 26 K HN 0.558 nan 8.250 nan 0.000 0.502 27 D N 0.740 121.111 120.400 -0.049 0.000 2.378 27 D HA -0.003 4.656 4.640 0.032 0.000 0.227 27 D C 0.579 176.853 176.300 -0.043 0.000 1.012 27 D CA 0.201 54.176 54.000 -0.041 0.000 0.905 27 D CB -0.042 40.734 40.800 -0.040 0.000 0.895 27 D HN 0.176 nan 8.370 nan 0.000 0.532 28 I N -0.251 120.291 120.570 -0.048 0.000 2.743 28 I HA 0.212 4.401 4.170 0.032 0.000 0.292 28 I C -1.981 174.112 176.117 -0.041 0.000 1.343 28 I CA -0.664 60.609 61.300 -0.044 0.000 1.038 28 I CB 1.904 39.870 38.000 -0.057 0.000 1.311 28 I HN 0.021 nan 8.210 nan 0.000 0.426 29 E N 6.672 126.858 120.200 -0.024 0.000 2.314 29 E HA 0.555 4.924 4.350 0.032 0.000 0.272 29 E C -1.790 174.816 176.600 0.011 0.000 0.884 29 E CA -0.914 55.476 56.400 -0.015 0.000 0.753 29 E CB 2.479 32.182 29.700 0.004 0.000 1.213 29 E HN 0.297 nan 8.360 nan 0.000 0.432 30 V N 3.140 123.055 119.914 0.002 0.000 2.461 30 V HA 0.085 4.224 4.120 0.032 0.000 0.275 30 V C 1.042 177.239 176.094 0.172 0.000 1.047 30 V CA -0.091 62.271 62.300 0.104 0.000 0.955 30 V CB 0.951 32.874 31.823 0.168 0.000 0.988 30 V HN 0.745 nan 8.190 nan 0.000 0.471 31 V N 1.842 121.873 119.914 0.195 0.000 3.570 31 V HA 0.738 4.877 4.120 0.032 0.000 0.257 31 V C 0.616 176.863 176.094 0.255 0.000 1.272 31 V CA 0.751 63.174 62.300 0.206 0.000 1.079 31 V CB 0.307 32.238 31.823 0.179 0.000 0.829 31 V HN 0.869 nan 8.190 nan 0.000 0.454 32 A N 0.047 123.060 122.820 0.322 0.000 2.539 32 A HA 0.902 5.241 4.320 0.032 0.000 0.296 32 A C -1.205 176.619 177.584 0.400 0.000 1.073 32 A CA -0.664 51.601 52.037 0.381 0.000 0.700 32 A CB 1.875 21.272 19.000 0.662 0.000 1.296 32 A HN 0.356 nan 8.150 nan 0.000 0.405 33 I N 0.928 121.648 120.570 0.249 0.000 2.656 33 I HA 0.366 4.555 4.170 0.032 0.000 0.292 33 I C -0.839 175.390 176.117 0.186 0.000 1.144 33 I CA -0.559 60.839 61.300 0.164 0.000 1.038 33 I CB 2.646 40.483 38.000 -0.272 0.000 1.244 33 I HN 0.725 nan 8.210 nan 0.000 0.420 34 N N 3.553 122.443 118.700 0.318 0.000 2.296 34 N HA 0.508 5.267 4.740 0.032 0.000 0.294 34 N C -1.855 173.788 175.510 0.220 0.000 1.033 34 N CA -0.325 52.867 53.050 0.237 0.000 0.839 34 N CB 1.714 40.352 38.487 0.251 0.000 1.395 34 N HN 0.541 nan 8.380 nan 0.000 0.479 35 D N 3.390 123.870 120.400 0.133 0.000 2.419 35 D HA 0.188 4.847 4.640 0.032 0.000 0.219 35 D C -2.394 173.938 176.300 0.054 0.000 1.349 35 D CA -1.064 53.033 54.000 0.162 0.000 0.964 35 D CB 2.089 43.013 40.800 0.206 0.000 1.463 35 D HN 0.372 nan 8.370 nan 0.000 0.573 36 P HA 0.113 nan 4.420 nan 0.000 0.245 36 P C 0.550 177.594 177.300 -0.427 0.000 1.212 36 P CA 0.083 63.022 63.100 -0.269 0.000 0.774 36 P CB -0.143 31.314 31.700 -0.405 0.000 0.999 37 F N -0.094 119.884 119.950 0.046 0.000 2.819 37 F HA 0.459 5.006 4.527 0.033 0.000 0.294 37 F C 0.926 176.731 175.800 0.007 0.000 1.166 37 F CA -0.085 57.936 58.000 0.034 0.000 1.374 37 F CB 0.174 39.195 39.000 0.036 0.000 0.956 37 F HN -0.163 nan 8.300 nan 0.000 0.509 38 M N 0.620 120.276 119.600 0.093 0.000 2.310 38 M HA 0.165 4.664 4.480 0.032 0.000 0.242 38 M C -1.301 175.018 176.300 0.031 0.000 1.000 38 M CA -0.382 54.943 55.300 0.042 0.000 0.970 38 M CB 1.119 33.732 32.600 0.022 0.000 2.191 38 M HN -0.109 nan 8.290 nan 0.000 0.470 39 D N 1.704 122.154 120.400 0.084 0.000 2.369 39 D HA 0.053 4.712 4.640 0.032 0.000 0.241 39 D C 0.812 177.087 176.300 -0.041 0.000 1.271 39 D CA -0.044 53.965 54.000 0.015 0.000 0.942 39 D CB 1.222 42.044 40.800 0.037 0.000 1.129 39 D HN 0.592 nan 8.370 nan 0.000 0.476 40 L N 2.280 123.409 121.223 -0.157 0.000 2.056 40 L HA -0.149 4.210 4.340 0.032 0.000 0.207 40 L C 1.719 178.395 176.870 -0.323 0.000 1.078 40 L CA 1.684 56.338 54.840 -0.311 0.000 0.749 40 L CB -0.828 40.936 42.059 -0.492 0.000 0.901 40 L HN 0.336 nan 8.230 nan 0.000 0.433 41 N N -1.028 117.528 118.700 -0.240 0.000 2.061 41 N HA -0.258 4.501 4.740 0.032 0.000 0.193 41 N C 1.942 177.535 175.510 0.139 0.000 1.030 41 N CA 1.846 54.901 53.050 0.007 0.000 0.856 41 N CB -0.343 38.191 38.487 0.079 0.000 1.023 41 N HN 0.583 nan 8.380 nan 0.000 0.424 42 H N -0.305 118.784 119.070 0.032 0.000 2.321 42 H HA -0.061 4.514 4.556 0.032 0.000 0.300 42 H C 2.242 177.672 175.328 0.170 0.000 1.087 42 H CA 1.157 57.272 56.048 0.111 0.000 1.319 42 H CB -0.102 29.708 29.762 0.081 0.000 1.379 42 H HN 0.156 nan 8.280 nan 0.000 0.501 43 L N -0.048 121.288 121.223 0.188 0.000 2.042 43 L HA -0.244 4.115 4.340 0.032 0.000 0.210 43 L C 2.398 179.332 176.870 0.106 0.000 1.076 43 L CA 1.601 56.502 54.840 0.102 0.000 0.749 43 L CB -0.453 41.573 42.059 -0.055 0.000 0.893 43 L HN 0.456 nan 8.230 nan 0.000 0.432 44 C N -0.982 118.363 119.300 0.074 0.000 2.425 44 C HA -0.200 4.279 4.460 0.032 0.000 0.277 44 C C 2.577 177.646 174.990 0.132 0.000 1.280 44 C CA 0.942 60.000 59.018 0.067 0.000 1.744 44 C CB -1.081 26.741 27.740 0.136 0.000 1.989 44 C HN 0.747 nan 8.230 nan 0.000 0.491 45 Y N 1.302 121.680 120.300 0.131 0.000 2.163 45 Y HA -0.100 4.469 4.550 0.031 0.000 0.288 45 Y C 2.159 178.191 175.900 0.220 0.000 1.136 45 Y CA 1.496 59.717 58.100 0.202 0.000 1.147 45 Y CB -0.583 38.019 38.460 0.237 0.000 0.987 45 Y HN 0.207 nan 8.280 nan 0.000 0.509 46 L N -0.373 120.934 121.223 0.140 0.000 2.127 46 L HA -0.203 4.156 4.340 0.032 0.000 0.211 46 L C 2.321 179.171 176.870 -0.032 0.000 1.089 46 L CA 1.068 55.914 54.840 0.010 0.000 0.757 46 L CB -0.536 41.591 42.059 0.113 0.000 0.899 46 L HN 0.357 nan 8.230 nan 0.000 0.434 47 L N -0.100 121.118 121.223 -0.009 0.000 2.162 47 L HA -0.133 4.226 4.340 0.032 0.000 0.205 47 L C 2.476 179.287 176.870 -0.098 0.000 1.086 47 L CA 1.594 56.396 54.840 -0.063 0.000 0.778 47 L CB -0.427 41.556 42.059 -0.126 0.000 0.928 47 L HN 0.069 nan 8.230 nan 0.000 0.446 48 K N -1.450 118.841 120.400 -0.181 0.000 2.057 48 K HA -0.150 4.189 4.320 0.032 0.000 0.207 48 K C -0.395 175.946 176.600 -0.431 0.000 1.049 48 K CA 1.159 57.245 56.287 -0.335 0.000 0.931 48 K CB -0.068 32.143 32.500 -0.481 0.000 0.714 48 K HN 0.227 nan 8.250 nan 0.000 0.440 49 Y N 0.120 120.344 120.300 -0.127 0.000 2.429 49 Y HA 0.356 4.925 4.550 0.031 0.000 0.342 49 Y C -0.720 175.119 175.900 -0.101 0.000 1.004 49 Y CA -1.370 56.650 58.100 -0.133 0.000 1.075 49 Y CB 1.799 40.104 38.460 -0.258 0.000 1.214 49 Y HN -0.043 nan 8.280 nan 0.000 0.455 50 D N 0.596 121.070 120.400 0.123 0.000 2.936 50 D HA 0.184 4.843 4.640 0.032 0.000 0.238 50 D C -0.110 176.224 176.300 0.057 0.000 1.248 50 D CA -0.131 53.922 54.000 0.089 0.000 0.903 50 D CB 2.141 43.019 40.800 0.131 0.000 1.544 50 D HN 0.558 nan 8.370 nan 0.000 0.543 51 S N 1.485 117.206 115.700 0.035 0.000 2.442 51 S HA -0.082 4.407 4.470 0.032 0.000 0.236 51 S C 1.705 176.276 174.600 -0.048 0.000 1.007 51 S CA 0.722 58.922 58.200 0.000 0.000 0.965 51 S CB 0.416 63.619 63.200 0.006 0.000 0.773 51 S HN 0.454 nan 8.310 nan 0.000 0.504 52 V N -0.120 119.747 119.914 -0.079 0.000 2.743 52 V HA 0.092 4.231 4.120 0.032 0.000 0.237 52 V C 1.157 177.013 176.094 -0.396 0.000 1.113 52 V CA 0.596 62.736 62.300 -0.267 0.000 1.141 52 V CB -0.308 31.287 31.823 -0.380 0.000 0.873 52 V HN 0.473 nan 8.190 nan 0.000 0.486 53 H N 0.559 119.600 119.070 -0.048 0.000 2.505 53 H HA 0.466 5.041 4.556 0.031 0.000 0.289 53 H C 1.192 176.394 175.328 -0.209 0.000 1.052 53 H CA 0.829 56.786 56.048 -0.153 0.000 1.156 53 H CB 0.216 29.928 29.762 -0.083 0.000 1.507 53 H HN 0.489 nan 8.280 nan 0.000 0.548 54 G N 1.482 110.249 108.800 -0.055 0.000 2.796 54 G HA2 -0.255 3.724 3.960 0.032 0.000 0.226 54 G HA3 -0.255 3.724 3.960 0.032 0.000 0.226 54 G C -0.423 174.478 174.900 0.000 0.000 1.381 54 G CA -0.779 44.292 45.100 -0.049 0.000 0.867 54 G HN 0.393 nan 8.290 nan 0.000 0.552 55 Q N -0.948 118.855 119.800 0.005 0.000 2.327 55 Q HA 0.446 4.805 4.340 0.032 0.000 0.254 55 Q C 0.386 176.395 176.000 0.014 0.000 0.952 55 Q CA -0.447 55.362 55.803 0.011 0.000 0.884 55 Q CB 1.025 29.760 28.738 -0.006 0.000 1.224 55 Q HN 0.492 nan 8.270 nan 0.000 0.422 56 F N 4.816 124.707 119.950 -0.098 0.000 2.623 56 F HA -0.026 4.520 4.527 0.031 0.000 0.383 56 F C -1.391 174.367 175.800 -0.071 0.000 1.077 56 F CA -1.123 56.833 58.000 -0.073 0.000 1.268 56 F CB 0.702 39.645 39.000 -0.096 0.000 1.053 56 F HN 0.410 nan 8.300 nan 0.000 0.571 57 P HA 0.164 nan 4.420 nan 0.000 0.226 57 P C -0.658 176.694 177.300 0.087 0.000 1.758 57 P CA 0.157 63.223 63.100 -0.057 0.000 0.896 57 P CB -0.025 31.634 31.700 -0.069 0.000 1.784 58 C N -0.629 118.775 119.300 0.173 0.000 3.275 58 C HA 0.338 4.817 4.460 0.032 0.000 0.340 58 C C -0.961 174.109 174.990 0.134 0.000 1.366 58 C CA -0.574 58.554 59.018 0.184 0.000 1.227 58 C CB 1.305 29.124 27.740 0.132 0.000 1.512 58 C HN 0.239 nan 8.230 nan 0.000 0.461 59 E N 0.694 120.948 120.200 0.090 0.000 2.360 59 E HA 0.504 4.873 4.350 0.032 0.000 0.269 59 E C -0.997 175.598 176.600 -0.008 0.000 1.022 59 E CA 0.221 56.644 56.400 0.038 0.000 0.887 59 E CB 0.736 30.463 29.700 0.045 0.000 0.990 59 E HN 0.449 nan 8.360 nan 0.000 0.426 60 V N 5.480 125.366 119.914 -0.047 0.000 2.357 60 V HA 0.378 4.517 4.120 0.032 0.000 0.281 60 V C -0.018 176.056 176.094 -0.033 0.000 1.015 60 V CA -0.367 61.877 62.300 -0.093 0.000 0.827 60 V CB 0.869 32.579 31.823 -0.187 0.000 1.018 60 V HN 0.891 nan 8.190 nan 0.000 0.432 61 T N 0.950 115.501 114.554 -0.006 0.000 2.858 61 T HA 0.900 5.269 4.350 0.032 0.000 0.285 61 T C -0.777 173.967 174.700 0.074 0.000 1.052 61 T CA -0.769 61.333 62.100 0.002 0.000 1.009 61 T CB 2.339 71.192 68.868 -0.025 0.000 1.241 61 T HN 0.962 nan 8.240 nan 0.000 0.542 62 H N -1.563 117.509 119.070 0.004 0.000 3.038 62 H HA 0.798 5.373 4.556 0.032 0.000 0.362 62 H C -1.365 173.979 175.328 0.027 0.000 1.167 62 H CA -0.961 55.095 56.048 0.013 0.000 1.197 62 H CB 1.201 30.957 29.762 -0.011 0.000 1.840 62 H HN 1.040 nan 8.280 nan 0.000 0.540 63 A N 2.312 125.228 122.820 0.160 0.000 2.547 63 A HA 0.577 4.916 4.320 0.032 0.000 0.297 63 A C -0.927 176.775 177.584 0.198 0.000 1.056 63 A CA -0.352 51.756 52.037 0.119 0.000 0.688 63 A CB 0.751 19.780 19.000 0.049 0.000 1.282 63 A HN 0.902 nan 8.150 nan 0.000 0.400 64 D N 0.798 121.292 120.400 0.157 0.000 2.981 64 D HA -0.145 4.514 4.640 0.032 0.000 0.223 64 D C 1.063 177.413 176.300 0.083 0.000 1.151 64 D CA 3.027 57.127 54.000 0.167 0.000 0.827 64 D CB -1.420 39.587 40.800 0.344 0.000 1.101 64 D HN 2.278 nan 8.370 nan 0.000 0.426 65 G N -1.353 107.448 108.800 0.001 0.000 2.153 65 G HA2 -0.325 3.654 3.960 0.032 0.000 0.252 65 G HA3 -0.325 3.654 3.960 0.032 0.000 0.252 65 G C 0.083 174.737 174.900 -0.410 0.000 0.994 65 G CA 0.318 45.286 45.100 -0.220 0.000 0.698 65 G HN 0.425 nan 8.290 nan 0.000 0.521 66 F N -0.787 119.135 119.950 -0.046 0.000 2.469 66 F HA 0.669 5.215 4.527 0.032 0.000 0.332 66 F C 0.390 176.170 175.800 -0.034 0.000 1.103 66 F CA -1.369 56.591 58.000 -0.066 0.000 0.979 66 F CB 1.675 40.654 39.000 -0.035 0.000 1.137 66 F HN 0.057 nan 8.300 nan 0.000 0.463 67 L N 4.938 126.228 121.223 0.111 0.000 2.313 67 L HA 0.441 4.800 4.340 0.032 0.000 0.282 67 L C -1.168 175.766 176.870 0.107 0.000 1.092 67 L CA 0.031 54.898 54.840 0.043 0.000 0.831 67 L CB -0.001 41.994 42.059 -0.106 0.000 1.159 67 L HN 0.457 nan 8.230 nan 0.000 0.442 68 L N 6.635 127.912 121.223 0.090 0.000 2.296 68 L HA 0.494 4.853 4.340 0.032 0.000 0.286 68 L C -0.508 176.398 176.870 0.059 0.000 1.023 68 L CA -0.402 54.487 54.840 0.081 0.000 0.812 68 L CB 1.568 43.667 42.059 0.066 0.000 1.223 68 L HN 0.478 nan 8.230 nan 0.000 0.421 69 I N 3.528 124.156 120.570 0.097 0.000 2.595 69 I HA 0.349 4.538 4.170 0.032 0.000 0.275 69 I C 0.942 177.153 176.117 0.157 0.000 1.092 69 I CA 0.043 61.403 61.300 0.099 0.000 1.145 69 I CB 0.260 38.356 38.000 0.161 0.000 1.276 69 I HN 0.903 nan 8.210 nan 0.000 0.497 70 G N 6.492 115.365 108.800 0.120 0.000 2.602 70 G HA2 -0.266 3.713 3.960 0.032 0.000 0.310 70 G HA3 -0.266 3.713 3.960 0.032 0.000 0.310 70 G C 0.454 175.412 174.900 0.096 0.000 1.183 70 G CA 0.036 45.212 45.100 0.126 0.000 0.979 70 G HN 0.516 nan 8.290 nan 0.000 0.545 71 E N 1.605 121.866 120.200 0.102 0.000 2.542 71 E HA 0.466 4.835 4.350 0.032 0.000 0.224 71 E C 0.196 176.831 176.600 0.060 0.000 1.110 71 E CA 0.059 56.498 56.400 0.064 0.000 1.350 71 E CB 0.901 30.633 29.700 0.054 0.000 1.302 71 E HN 0.397 nan 8.360 nan 0.000 0.435 72 K N 0.771 121.216 120.400 0.076 0.000 2.553 72 K HA 0.269 4.608 4.320 0.032 0.000 0.250 72 K C -0.945 175.692 176.600 0.062 0.000 0.953 72 K CA -0.434 55.895 56.287 0.069 0.000 0.800 72 K CB 1.435 34.004 32.500 0.115 0.000 1.243 72 K HN -0.196 nan 8.250 nan 0.000 0.435 73 K N 2.110 122.510 120.400 -0.001 0.000 2.205 73 K HA 0.450 4.789 4.320 0.032 0.000 0.279 73 K C -0.812 175.851 176.600 0.105 0.000 1.027 73 K CA -0.784 55.493 56.287 -0.017 0.000 0.932 73 K CB 1.393 33.689 32.500 -0.340 0.000 1.032 73 K HN 0.222 nan 8.250 nan 0.000 0.466 74 V N 1.707 121.749 119.914 0.213 0.000 2.540 74 V HA 0.172 4.311 4.120 0.032 0.000 0.302 74 V C 0.023 176.252 176.094 0.224 0.000 1.035 74 V CA -0.887 61.545 62.300 0.220 0.000 0.873 74 V CB 1.706 33.661 31.823 0.220 0.000 0.992 74 V HN 0.799 nan 8.190 nan 0.000 0.428 75 S N 3.331 119.119 115.700 0.147 0.000 2.576 75 S HA 0.589 5.078 4.470 0.032 0.000 0.276 75 S C -0.521 173.783 174.600 -0.494 0.000 1.339 75 S CA -0.261 57.814 58.200 -0.208 0.000 1.039 75 S CB 0.927 63.997 63.200 -0.218 0.000 0.902 75 S HN 0.560 nan 8.310 nan 0.000 0.516 76 V N 5.122 124.536 119.914 -0.832 0.000 2.577 76 V HA 0.568 4.707 4.120 0.032 0.000 0.303 76 V C -1.166 174.419 176.094 -0.848 0.000 1.042 76 V CA -0.619 61.274 62.300 -0.679 0.000 0.872 76 V CB 1.181 32.730 31.823 -0.456 0.000 0.998 76 V HN 0.819 nan 8.190 nan 0.000 0.423 77 F N 1.864 121.694 119.950 -0.201 0.000 2.598 77 F HA 0.842 5.388 4.527 0.031 0.000 0.327 77 F C 0.492 176.195 175.800 -0.163 0.000 1.057 77 F CA -0.966 56.908 58.000 -0.210 0.000 0.957 77 F CB 2.204 41.032 39.000 -0.286 0.000 1.278 77 F HN 0.471 nan 8.300 nan 0.000 0.484 78 A N 1.262 124.114 122.820 0.053 0.000 3.176 78 A HA 0.581 4.920 4.320 0.032 0.000 0.265 78 A C -0.850 176.698 177.584 -0.060 0.000 0.936 78 A CA -0.343 51.676 52.037 -0.030 0.000 1.033 78 A CB -0.401 18.559 19.000 -0.067 0.000 1.158 78 A HN 0.581 nan 8.150 nan 0.000 0.485 79 E N 0.711 120.882 120.200 -0.048 0.000 2.191 79 E HA 0.425 4.794 4.350 0.032 0.000 0.278 79 E C 0.703 177.280 176.600 -0.039 0.000 0.972 79 E CA -0.498 55.855 56.400 -0.079 0.000 0.804 79 E CB 1.260 30.877 29.700 -0.139 0.000 1.110 79 E HN 0.228 nan 8.360 nan 0.000 0.394 80 K N 1.106 121.481 120.400 -0.042 0.000 2.243 80 K HA 0.004 4.343 4.320 0.032 0.000 0.201 80 K C 0.032 176.698 176.600 0.110 0.000 1.051 80 K CA 0.358 56.670 56.287 0.042 0.000 0.970 80 K CB 0.305 32.807 32.500 0.003 0.000 0.755 80 K HN 0.374 nan 8.250 nan 0.000 0.465 81 D N 1.650 122.051 120.400 0.003 0.000 2.359 81 D HA 0.132 4.791 4.640 0.032 0.000 0.230 81 D C -2.023 174.171 176.300 -0.176 0.000 1.118 81 D CA -2.572 51.397 54.000 -0.051 0.000 0.844 81 D CB 1.751 42.518 40.800 -0.056 0.000 1.059 81 D HN -0.208 nan 8.370 nan 0.000 0.493 82 P HA -0.120 nan 4.420 nan 0.000 0.221 82 P C 1.344 178.426 177.300 -0.363 0.000 1.145 82 P CA 0.633 63.432 63.100 -0.500 0.000 0.795 82 P CB 0.316 31.368 31.700 -1.081 0.000 0.775 83 S N -0.730 114.807 115.700 -0.273 0.000 2.399 83 S HA -0.161 4.328 4.470 0.032 0.000 0.231 83 S C 1.704 176.192 174.600 -0.187 0.000 1.022 83 S CA 1.099 59.190 58.200 -0.182 0.000 0.983 83 S CB -0.665 62.458 63.200 -0.128 0.000 0.803 83 S HN 0.123 nan 8.310 nan 0.000 0.480 84 Q N 0.248 119.918 119.800 -0.216 0.000 2.403 84 Q HA 0.263 4.622 4.340 0.032 0.000 0.203 84 Q C -0.107 175.661 176.000 -0.387 0.000 0.932 84 Q CA 0.162 55.822 55.803 -0.238 0.000 0.945 84 Q CB 0.099 28.727 28.738 -0.183 0.000 1.045 84 Q HN 0.592 nan 8.270 nan 0.000 0.511 85 I N 3.772 124.033 120.570 -0.515 0.000 2.325 85 I HA 0.114 4.303 4.170 0.032 0.000 0.291 85 I C -1.935 173.548 176.117 -1.057 0.000 1.019 85 I CA -1.926 58.800 61.300 -0.957 0.000 1.302 85 I CB 1.261 38.552 38.000 -1.181 0.000 1.401 85 I HN -0.203 nan 8.210 nan 0.000 0.485 86 P HA 0.067 nan 4.420 nan 0.000 0.219 86 P C 0.190 177.237 177.300 -0.422 0.000 1.832 86 P CA -0.226 62.499 63.100 -0.626 0.000 1.014 86 P CB -0.246 31.153 31.700 -0.501 0.000 1.939 87 W N 1.769 122.991 121.300 -0.130 0.000 2.363 87 W HA -0.059 4.620 4.660 0.031 0.000 0.296 87 W C 2.486 179.020 176.519 0.025 0.000 1.212 87 W CA 0.929 58.274 57.345 -0.001 0.000 1.260 87 W CB -1.239 28.238 29.460 0.029 0.000 1.131 87 W HN 0.206 nan 8.180 nan 0.000 0.530 88 G N 0.957 109.883 108.800 0.211 0.000 2.440 88 G HA2 -0.280 3.699 3.960 0.032 0.000 0.218 88 G HA3 -0.280 3.699 3.960 0.032 0.000 0.218 88 G C 1.465 176.431 174.900 0.111 0.000 1.154 88 G CA 1.142 46.323 45.100 0.135 0.000 0.767 88 G HN 0.213 nan 8.290 nan 0.000 0.552 89 K N -0.479 119.974 120.400 0.087 0.000 2.097 89 K HA -0.076 4.263 4.320 0.032 0.000 0.206 89 K C 2.441 179.125 176.600 0.140 0.000 1.049 89 K CA 1.244 57.588 56.287 0.095 0.000 0.933 89 K CB -0.281 32.267 32.500 0.081 0.000 0.717 89 K HN 0.365 nan 8.250 nan 0.000 0.442 90 C N 0.645 120.062 119.300 0.195 0.000 2.522 90 C HA 0.054 4.533 4.460 0.032 0.000 0.271 90 C C 0.258 175.361 174.990 0.189 0.000 1.425 90 C CA -0.195 58.961 59.018 0.230 0.000 1.751 90 C CB -0.989 26.954 27.740 0.339 0.000 1.775 90 C HN 0.544 nan 8.230 nan 0.000 0.557 91 Q N -0.796 119.103 119.800 0.165 0.000 2.470 91 Q HA -0.141 4.218 4.340 0.032 0.000 0.290 91 Q C -0.446 175.624 176.000 0.116 0.000 1.353 91 Q CA -0.084 55.791 55.803 0.121 0.000 0.787 91 Q CB -1.749 27.042 28.738 0.089 0.000 1.158 91 Q HN 0.533 nan 8.270 nan 0.000 0.426 92 V N 1.058 121.063 119.914 0.152 0.000 2.508 92 V HA 0.004 4.143 4.120 0.032 0.000 0.281 92 V C 1.185 177.289 176.094 0.018 0.000 1.041 92 V CA 0.364 62.719 62.300 0.092 0.000 1.016 92 V CB 1.258 33.140 31.823 0.098 0.000 0.984 92 V HN 0.322 nan 8.190 nan 0.000 0.478 93 D N 2.940 123.331 120.400 -0.015 0.000 2.197 93 D HA 0.061 4.720 4.640 0.032 0.000 0.212 93 D C 0.306 176.556 176.300 -0.084 0.000 0.963 93 D CA 1.048 55.026 54.000 -0.037 0.000 0.864 93 D CB 0.412 41.192 40.800 -0.033 0.000 1.009 93 D HN 0.386 nan 8.370 nan 0.000 0.479 94 V N 1.343 121.185 119.914 -0.119 0.000 2.638 94 V HA 0.319 4.458 4.120 0.032 0.000 0.306 94 V C -0.148 175.784 176.094 -0.269 0.000 1.052 94 V CA -0.932 61.264 62.300 -0.174 0.000 0.885 94 V CB 2.766 34.501 31.823 -0.146 0.000 0.999 94 V HN -0.248 nan 8.190 nan 0.000 0.424 95 V N 3.135 122.812 119.914 -0.395 0.000 2.407 95 V HA 0.238 4.377 4.120 0.032 0.000 0.278 95 V C 0.316 176.187 176.094 -0.371 0.000 1.037 95 V CA -0.432 61.518 62.300 -0.584 0.000 0.900 95 V CB 1.496 32.719 31.823 -0.999 0.000 0.983 95 V HN 1.077 nan 8.190 nan 0.000 0.459 96 C N 5.638 124.790 119.300 -0.247 0.000 2.322 96 C HA 0.395 4.874 4.460 0.032 0.000 0.343 96 C C 0.658 175.608 174.990 -0.068 0.000 1.190 96 C CA -0.616 58.339 59.018 -0.105 0.000 1.704 96 C CB -0.647 27.088 27.740 -0.008 0.000 2.293 96 C HN 0.930 nan 8.230 nan 0.000 0.523 97 E N 3.488 123.652 120.200 -0.060 0.000 1.856 97 E HA 0.181 4.550 4.350 0.032 0.000 0.263 97 E C 0.678 177.364 176.600 0.143 0.000 1.137 97 E CA 0.043 56.465 56.400 0.035 0.000 1.007 97 E CB -0.058 29.660 29.700 0.029 0.000 1.117 97 E HN 0.773 nan 8.360 nan 0.000 0.438 98 S N 1.116 116.921 115.700 0.174 0.000 2.562 98 S HA 0.029 4.518 4.470 0.032 0.000 0.246 98 S C 1.195 175.904 174.600 0.183 0.000 1.056 98 S CA 0.027 58.330 58.200 0.172 0.000 1.042 98 S CB -0.007 63.292 63.200 0.165 0.000 0.822 98 S HN 0.429 nan 8.310 nan 0.000 0.465 99 T N -2.144 112.544 114.554 0.223 0.000 2.937 99 T HA 0.383 4.752 4.350 0.032 0.000 0.260 99 T C 1.825 176.573 174.700 0.079 0.000 1.051 99 T CA 1.037 63.254 62.100 0.195 0.000 1.141 99 T CB -0.671 68.371 68.868 0.289 0.000 0.879 99 T HN 1.255 nan 8.240 nan 0.000 0.459 100 G N 0.513 109.352 108.800 0.064 0.000 2.175 100 G HA2 -0.265 3.714 3.960 0.032 0.000 0.244 100 G HA3 -0.265 3.714 3.960 0.032 0.000 0.244 100 G C 0.756 175.613 174.900 -0.072 0.000 0.982 100 G CA 0.475 45.575 45.100 0.001 0.000 0.641 100 G HN 1.604 nan 8.290 nan 0.000 0.527 101 V N -3.675 116.127 119.914 -0.186 0.000 3.330 101 V HA 0.709 4.848 4.120 0.032 0.000 0.309 101 V C 0.365 176.093 176.094 -0.610 0.000 1.481 101 V CA -0.081 61.972 62.300 -0.412 0.000 1.068 101 V CB -0.394 31.103 31.823 -0.543 0.000 0.935 101 V HN 0.369 nan 8.190 nan 0.000 0.453 102 F N 1.221 121.236 119.950 0.109 0.000 2.597 102 F HA 0.596 5.143 4.527 0.033 0.000 0.336 102 F C 0.453 176.315 175.800 0.103 0.000 1.432 102 F CA -0.724 57.347 58.000 0.117 0.000 1.120 102 F CB 0.961 40.066 39.000 0.176 0.000 1.253 102 F HN -0.019 nan 8.300 nan 0.000 0.546 103 L N 0.373 121.697 121.223 0.169 0.000 2.912 103 L HA 0.284 4.643 4.340 0.032 0.000 0.240 103 L C 0.640 177.573 176.870 0.106 0.000 1.262 103 L CA 0.180 55.094 54.840 0.124 0.000 1.058 103 L CB 0.095 42.197 42.059 0.070 0.000 1.383 103 L HN 0.314 nan 8.230 nan 0.000 0.512 104 T N -1.627 113.006 114.554 0.132 0.000 2.887 104 T HA 0.197 4.566 4.350 0.032 0.000 0.292 104 T C 0.738 175.507 174.700 0.115 0.000 1.087 104 T CA -0.549 61.613 62.100 0.104 0.000 1.009 104 T CB 2.448 71.368 68.868 0.086 0.000 1.203 104 T HN 0.126 nan 8.240 nan 0.000 0.518 105 K N 0.302 120.756 120.400 0.089 0.000 2.155 105 K HA -0.029 4.310 4.320 0.032 0.000 0.203 105 K C 1.582 178.231 176.600 0.082 0.000 1.052 105 K CA 1.484 57.822 56.287 0.084 0.000 0.948 105 K CB 0.050 32.589 32.500 0.066 0.000 0.728 105 K HN 0.528 nan 8.250 nan 0.000 0.448 106 E N 0.653 120.900 120.200 0.078 0.000 2.072 106 E HA -0.141 4.228 4.350 0.032 0.000 0.191 106 E C 1.819 178.470 176.600 0.086 0.000 0.985 106 E CA 1.138 57.581 56.400 0.071 0.000 0.801 106 E CB 0.010 29.749 29.700 0.065 0.000 0.750 106 E HN 0.243 nan 8.360 nan 0.000 0.452 107 L N -0.170 121.133 121.223 0.132 0.000 2.095 107 L HA 0.002 4.361 4.340 0.032 0.000 0.204 107 L C 2.319 179.265 176.870 0.126 0.000 1.080 107 L CA 0.943 55.896 54.840 0.189 0.000 0.759 107 L CB -0.363 41.913 42.059 0.361 0.000 0.914 107 L HN 0.133 nan 8.230 nan 0.000 0.439 108 A N -0.072 122.855 122.820 0.180 0.000 2.067 108 A HA -0.157 4.182 4.320 0.032 0.000 0.219 108 A C 2.430 180.119 177.584 0.176 0.000 1.158 108 A CA 1.515 53.685 52.037 0.222 0.000 0.661 108 A CB -0.544 18.575 19.000 0.199 0.000 0.801 108 A HN 0.508 nan 8.150 nan 0.000 0.452 109 S N 0.419 116.175 115.700 0.093 0.000 2.515 109 S HA -0.107 4.382 4.470 0.032 0.000 0.231 109 S C 1.781 176.401 174.600 0.034 0.000 0.987 109 S CA 1.239 59.480 58.200 0.068 0.000 0.936 109 S CB -0.726 62.505 63.200 0.051 0.000 0.766 109 S HN 0.751 nan 8.310 nan 0.000 0.528 110 S N 0.995 116.671 115.700 -0.039 0.000 2.481 110 S HA -0.052 4.437 4.470 0.032 0.000 0.231 110 S C 1.581 176.118 174.600 -0.105 0.000 0.996 110 S CA 0.504 58.639 58.200 -0.109 0.000 0.942 110 S CB -0.852 62.225 63.200 -0.204 0.000 0.768 110 S HN 0.669 nan 8.310 nan 0.000 0.520 111 H N 1.784 120.872 119.070 0.030 0.000 2.389 111 H HA 0.129 4.704 4.556 0.031 0.000 0.299 111 H C 2.024 177.423 175.328 0.118 0.000 1.081 111 H CA 1.458 57.583 56.048 0.128 0.000 1.345 111 H CB -0.230 29.514 29.762 -0.030 0.000 1.393 111 H HN 0.414 nan 8.280 nan 0.000 0.520 112 L N 0.525 121.844 121.223 0.160 0.000 2.156 112 L HA -0.128 4.231 4.340 0.032 0.000 0.208 112 L C 2.427 179.347 176.870 0.084 0.000 1.095 112 L CA 0.927 55.827 54.840 0.101 0.000 0.770 112 L CB -0.266 41.832 42.059 0.066 0.000 0.914 112 L HN 0.144 nan 8.230 nan 0.000 0.439 113 K N 0.495 120.931 120.400 0.060 0.000 2.097 113 K HA -0.081 4.258 4.320 0.032 0.000 0.206 113 K C 2.031 178.652 176.600 0.035 0.000 1.049 113 K CA 1.308 57.612 56.287 0.029 0.000 0.933 113 K CB -0.425 32.072 32.500 -0.005 0.000 0.717 113 K HN 0.369 nan 8.250 nan 0.000 0.442 114 G N -0.103 108.742 108.800 0.074 0.000 2.776 114 G HA2 0.022 4.001 3.960 0.032 0.000 0.209 114 G HA3 0.022 4.001 3.960 0.032 0.000 0.209 114 G C 0.874 175.861 174.900 0.145 0.000 1.145 114 G CA 0.711 45.852 45.100 0.068 0.000 0.791 114 G HN 0.460 nan 8.290 nan 0.000 0.530 115 G N -1.667 107.234 108.800 0.168 0.000 2.211 115 G HA2 0.164 4.143 3.960 0.032 0.000 0.201 115 G HA3 0.164 4.143 3.960 0.032 0.000 0.201 115 G C 0.524 175.523 174.900 0.164 0.000 0.997 115 G CA 0.154 45.340 45.100 0.143 0.000 0.652 115 G HN 1.250 nan 8.290 nan 0.000 0.500 116 A N 0.362 123.304 122.820 0.204 0.000 2.407 116 A HA 0.679 5.018 4.320 0.032 0.000 0.248 116 A C 1.286 178.883 177.584 0.022 0.000 1.082 116 A CA 1.073 53.147 52.037 0.062 0.000 0.785 116 A CB 0.392 19.293 19.000 -0.164 0.000 1.020 116 A HN 0.356 nan 8.150 nan 0.000 0.489 117 K N 0.636 121.031 120.400 -0.008 0.000 2.076 117 K HA 0.027 4.366 4.320 0.032 0.000 0.204 117 K C 0.141 176.734 176.600 -0.011 0.000 1.051 117 K CA 1.108 57.395 56.287 -0.001 0.000 0.949 117 K CB -0.009 32.490 32.500 -0.002 0.000 0.726 117 K HN 0.685 nan 8.250 nan 0.000 0.443 118 K N 0.226 120.595 120.400 -0.050 0.000 2.522 118 K HA 0.462 4.801 4.320 0.032 0.000 0.275 118 K C -1.423 175.108 176.600 -0.116 0.000 1.006 118 K CA -0.805 55.453 56.287 -0.048 0.000 0.890 118 K CB 2.902 35.384 32.500 -0.030 0.000 1.475 118 K HN -0.260 nan 8.250 nan 0.000 0.441 119 V N 1.627 121.486 119.914 -0.091 0.000 2.760 119 V HA 0.493 4.632 4.120 0.032 0.000 0.309 119 V C -0.799 175.245 176.094 -0.084 0.000 1.077 119 V CA -0.835 61.379 62.300 -0.145 0.000 0.910 119 V CB 1.845 33.587 31.823 -0.134 0.000 1.008 119 V HN 0.615 nan 8.190 nan 0.000 0.424 120 I N 4.331 124.838 120.570 -0.105 0.000 2.355 120 I HA 0.416 4.605 4.170 0.032 0.000 0.288 120 I C -0.041 176.069 176.117 -0.012 0.000 0.999 120 I CA -0.335 60.935 61.300 -0.050 0.000 1.163 120 I CB 1.641 39.594 38.000 -0.079 0.000 1.316 120 I HN 0.497 nan 8.210 nan 0.000 0.454 121 M N 4.879 124.505 119.600 0.043 0.000 2.227 121 M HA 0.066 4.565 4.480 0.032 0.000 0.349 121 M C 1.096 177.471 176.300 0.126 0.000 1.443 121 M CA 0.011 55.363 55.300 0.087 0.000 1.110 121 M CB 0.800 33.461 32.600 0.103 0.000 1.773 121 M HN 0.656 nan 8.290 nan 0.000 0.463 122 S N 2.094 117.889 115.700 0.157 0.000 2.859 122 S HA 0.502 4.991 4.470 0.032 0.000 0.245 122 S C 0.113 174.859 174.600 0.245 0.000 1.008 122 S CA -0.067 58.304 58.200 0.285 0.000 1.089 122 S CB -0.447 62.918 63.200 0.274 0.000 0.798 122 S HN 0.767 nan 8.310 nan 0.000 0.477 123 A N 0.748 123.673 122.820 0.176 0.000 2.586 123 A HA 0.737 5.076 4.320 0.032 0.000 0.291 123 A C -3.311 174.323 177.584 0.083 0.000 1.062 123 A CA -1.620 50.466 52.037 0.081 0.000 0.666 123 A CB 0.156 19.173 19.000 0.028 0.000 1.281 123 A HN 0.269 nan 8.150 nan 0.000 0.421 124 P HA 0.265 nan 4.420 nan 0.000 0.266 124 P C -2.480 174.842 177.300 0.037 0.000 1.195 124 P CA -0.384 62.738 63.100 0.036 0.000 0.768 124 P CB -0.190 31.516 31.700 0.010 0.000 0.838 125 P HA 0.218 nan 4.420 nan 0.000 0.276 125 P C -0.069 177.247 177.300 0.027 0.000 1.244 125 P CA -0.269 62.856 63.100 0.042 0.000 0.801 125 P CB 1.133 32.860 31.700 0.046 0.000 1.006 126 K N 0.144 120.562 120.400 0.030 0.000 2.444 126 K HA 0.050 4.389 4.320 0.032 0.000 0.193 126 K C 0.731 177.342 176.600 0.020 0.000 1.024 126 K CA 0.480 56.779 56.287 0.019 0.000 1.077 126 K CB 0.056 32.568 32.500 0.019 0.000 0.833 126 K HN 0.597 nan 8.250 nan 0.000 0.517 127 D N -0.721 119.696 120.400 0.027 0.000 2.808 127 D HA -0.031 4.628 4.640 0.032 0.000 0.249 127 D C -0.154 176.158 176.300 0.020 0.000 1.151 127 D CA -0.582 53.433 54.000 0.025 0.000 1.089 127 D CB -0.068 40.753 40.800 0.034 0.000 1.295 127 D HN -0.094 nan 8.370 nan 0.000 0.631 128 D N -0.785 119.626 120.400 0.020 0.000 2.561 128 D HA 0.087 4.746 4.640 0.032 0.000 0.232 128 D C -0.311 176.002 176.300 0.021 0.000 1.198 128 D CA -0.316 53.692 54.000 0.013 0.000 0.826 128 D CB -0.950 39.855 40.800 0.009 0.000 0.992 128 D HN 0.141 nan 8.370 nan 0.000 0.490 129 T N 2.390 116.964 114.554 0.034 0.000 2.928 129 T HA 0.164 4.533 4.350 0.032 0.000 0.305 129 T C -2.308 172.414 174.700 0.036 0.000 1.035 129 T CA -0.637 61.494 62.100 0.051 0.000 1.145 129 T CB 0.798 69.707 68.868 0.069 0.000 0.963 129 T HN 0.143 nan 8.240 nan 0.000 0.545 130 P HA 0.195 nan 4.420 nan 0.000 0.264 130 P C -0.550 176.723 177.300 -0.045 0.000 1.193 130 P CA 0.070 63.168 63.100 -0.004 0.000 0.763 130 P CB 0.235 32.032 31.700 0.163 0.000 0.810 131 I N 3.936 124.366 120.570 -0.234 0.000 2.412 131 I HA 0.362 4.551 4.170 0.032 0.000 0.296 131 I C -0.391 175.468 176.117 -0.430 0.000 0.987 131 I CA -0.669 60.526 61.300 -0.176 0.000 1.180 131 I CB 0.996 38.935 38.000 -0.102 0.000 1.340 131 I HN 0.291 nan 8.210 nan 0.000 0.455 132 Y N 4.371 124.692 120.300 0.036 0.000 2.406 132 Y HA 0.554 5.123 4.550 0.032 0.000 0.340 132 Y C -0.451 175.438 175.900 -0.018 0.000 0.975 132 Y CA -0.901 57.214 58.100 0.025 0.000 1.056 132 Y CB 2.187 40.672 38.460 0.043 0.000 1.210 132 Y HN 0.122 nan 8.280 nan 0.000 0.448 133 V N 4.993 124.977 119.914 0.116 0.000 2.409 133 V HA 0.317 4.456 4.120 0.032 0.000 0.291 133 V C -0.147 175.935 176.094 -0.019 0.000 1.020 133 V CA -1.059 61.253 62.300 0.019 0.000 0.848 133 V CB 1.386 33.209 31.823 0.002 0.000 0.990 133 V HN 0.702 nan 8.190 nan 0.000 0.430 134 M N 3.384 122.891 119.600 -0.155 0.000 2.252 134 M HA 0.253 4.752 4.480 0.032 0.000 0.348 134 M C 1.444 177.588 176.300 -0.261 0.000 1.334 134 M CA 1.282 56.351 55.300 -0.385 0.000 1.071 134 M CB -0.354 31.977 32.600 -0.449 0.000 1.763 134 M HN 1.076 nan 8.290 nan 0.000 0.452 135 G N 2.609 111.254 108.800 -0.258 0.000 2.217 135 G HA2 -0.243 3.736 3.960 0.032 0.000 0.246 135 G HA3 -0.243 3.736 3.960 0.032 0.000 0.246 135 G C 0.568 175.507 174.900 0.065 0.000 0.990 135 G CA 0.336 45.410 45.100 -0.044 0.000 0.627 135 G HN 0.558 nan 8.290 nan 0.000 0.522 136 I N 0.899 121.519 120.570 0.083 0.000 3.366 136 I HA 0.277 4.466 4.170 0.032 0.000 0.267 136 I C 1.591 177.774 176.117 0.110 0.000 1.149 136 I CA 1.560 62.903 61.300 0.072 0.000 1.436 136 I CB 0.039 38.057 38.000 0.031 0.000 1.379 136 I HN 0.439 nan 8.210 nan 0.000 0.460 137 N N -0.782 118.013 118.700 0.158 0.000 2.110 137 N HA -0.035 4.724 4.740 0.032 0.000 0.230 137 N C 1.058 176.738 175.510 0.284 0.000 1.353 137 N CA 0.165 53.322 53.050 0.178 0.000 0.807 137 N CB -0.872 37.689 38.487 0.123 0.000 1.244 137 N HN 0.485 nan 8.380 nan 0.000 0.504 138 H N -0.802 118.291 119.070 0.038 0.000 2.421 138 H HA 0.088 4.663 4.556 0.032 0.000 0.298 138 H C 1.129 176.331 175.328 -0.210 0.000 1.087 138 H CA 1.375 57.333 56.048 -0.149 0.000 1.330 138 H CB -0.357 29.114 29.762 -0.484 0.000 1.388 138 H HN 0.159 nan 8.280 nan 0.000 0.526 139 H N 1.028 119.699 119.070 -0.665 0.000 2.489 139 H HA -0.052 4.523 4.556 0.032 0.000 0.293 139 H C 1.510 176.833 175.328 -0.008 0.000 1.066 139 H CA 1.379 57.226 56.048 -0.335 0.000 1.305 139 H CB 0.111 29.671 29.762 -0.336 0.000 1.386 139 H HN 0.693 nan 8.280 nan 0.000 0.551 140 Q N 0.048 119.953 119.800 0.174 0.000 2.482 140 Q HA -0.077 4.282 4.340 0.032 0.000 0.209 140 Q C 0.098 176.247 176.000 0.248 0.000 0.961 140 Q CA -0.159 55.771 55.803 0.212 0.000 0.945 140 Q CB -0.123 28.756 28.738 0.236 0.000 1.012 140 Q HN 0.359 nan 8.270 nan 0.000 0.515 141 Y N 2.603 122.899 120.300 -0.007 0.000 2.717 141 Y HA -0.076 4.493 4.550 0.031 0.000 0.330 141 Y C -0.254 175.606 175.900 -0.067 0.000 1.217 141 Y CA -0.276 57.658 58.100 -0.276 0.000 1.506 141 Y CB 0.318 38.521 38.460 -0.429 0.000 1.268 141 Y HN -0.064 nan 8.280 nan 0.000 0.561 142 D N 3.850 123.733 120.400 -0.862 0.000 2.233 142 D HA 0.109 4.768 4.640 0.032 0.000 0.240 142 D C 0.816 176.401 176.300 -1.193 0.000 1.074 142 D CA -0.225 53.343 54.000 -0.719 0.000 0.838 142 D CB 1.794 42.403 40.800 -0.319 0.000 1.124 142 D HN 0.689 nan 8.370 nan 0.000 0.475 143 T N 2.490 116.639 114.554 -0.675 0.000 3.007 143 T HA -0.147 4.222 4.350 0.032 0.000 0.270 143 T C 1.556 176.156 174.700 -0.167 0.000 1.107 143 T CA 1.070 62.977 62.100 -0.322 0.000 1.118 143 T CB -0.190 68.630 68.868 -0.081 0.000 0.889 143 T HN 0.327 nan 8.240 nan 0.000 0.506 144 K N 1.083 121.371 120.400 -0.187 0.000 2.211 144 K HA -0.013 4.326 4.320 0.032 0.000 0.203 144 K C 0.500 177.067 176.600 -0.055 0.000 1.050 144 K CA 0.765 56.997 56.287 -0.091 0.000 0.945 144 K CB -0.188 32.264 32.500 -0.079 0.000 0.732 144 K HN 0.494 nan 8.250 nan 0.000 0.451 145 Q N 1.514 121.252 119.800 -0.105 0.000 2.300 145 Q HA 0.081 4.440 4.340 0.032 0.000 0.262 145 Q C 0.767 176.859 176.000 0.153 0.000 1.109 145 Q CA -0.203 55.620 55.803 0.033 0.000 0.905 145 Q CB 0.717 29.496 28.738 0.068 0.000 1.280 145 Q HN 0.235 nan 8.270 nan 0.000 0.426 146 L N 2.549 123.835 121.223 0.106 0.000 2.446 146 L HA 0.202 4.561 4.340 0.032 0.000 0.219 146 L C 0.429 177.350 176.870 0.086 0.000 1.116 146 L CA 0.497 55.393 54.840 0.094 0.000 0.844 146 L CB 0.214 42.307 42.059 0.057 0.000 0.970 146 L HN 0.550 nan 8.230 nan 0.000 0.457 147 I N 0.963 121.596 120.570 0.105 0.000 2.478 147 I HA 0.382 4.571 4.170 0.032 0.000 0.287 147 I C -0.617 175.582 176.117 0.136 0.000 1.042 147 I CA -0.739 60.617 61.300 0.093 0.000 1.067 147 I CB 2.120 40.169 38.000 0.083 0.000 1.233 147 I HN -0.262 nan 8.210 nan 0.000 0.431 148 V N 1.867 121.859 119.914 0.130 0.000 3.160 148 V HA 0.744 4.883 4.120 0.032 0.000 0.310 148 V C -0.621 175.554 176.094 0.134 0.000 1.181 148 V CA -0.632 61.781 62.300 0.189 0.000 1.047 148 V CB 2.014 34.008 31.823 0.284 0.000 1.068 148 V HN 0.694 nan 8.190 nan 0.000 0.441 149 S N 0.543 116.332 115.700 0.148 0.000 2.482 149 S HA 0.464 4.953 4.470 0.032 0.000 0.303 149 S C 0.216 174.890 174.600 0.122 0.000 1.091 149 S CA -0.383 57.886 58.200 0.115 0.000 1.057 149 S CB 1.259 64.512 63.200 0.089 0.000 1.031 149 S HN 0.993 nan 8.310 nan 0.000 0.485 150 N N 3.094 121.856 118.700 0.104 0.000 2.370 150 N HA 0.397 5.156 4.740 0.032 0.000 0.198 150 N C 0.461 176.063 175.510 0.153 0.000 1.156 150 N CA 0.836 53.922 53.050 0.060 0.000 0.839 150 N CB -0.229 38.193 38.487 -0.107 0.000 0.989 150 N HN 1.010 nan 8.380 nan 0.000 0.468 151 A N -1.001 121.920 122.820 0.169 0.000 6.356 151 A HA -0.152 4.187 4.320 0.032 0.000 0.233 151 A C 0.344 178.064 177.584 0.227 0.000 2.292 151 A CA 0.388 52.516 52.037 0.152 0.000 0.696 151 A CB -2.068 16.993 19.000 0.101 0.000 0.916 151 A HN 0.740 nan 8.150 nan 0.000 0.356 152 S N -1.151 114.617 115.700 0.114 0.000 2.693 152 S HA 0.473 4.962 4.470 0.032 0.000 0.276 152 S C 1.594 176.234 174.600 0.067 0.000 1.192 152 S CA 0.215 58.411 58.200 -0.006 0.000 0.994 152 S CB 0.761 63.939 63.200 -0.037 0.000 1.012 152 S HN 2.408 nan 8.310 nan 0.000 0.550 153 C N -0.235 118.995 119.300 -0.116 0.000 2.429 153 C HA -0.024 4.455 4.460 0.032 0.000 0.277 153 C C 2.528 177.506 174.990 -0.021 0.000 1.262 153 C CA 1.149 60.243 59.018 0.128 0.000 1.733 153 C CB -2.304 25.568 27.740 0.220 0.000 2.010 153 C HN 0.895 nan 8.230 nan 0.000 0.483 154 T N 1.277 115.823 114.554 -0.014 0.000 2.788 154 T HA -0.114 4.255 4.350 0.032 0.000 0.268 154 T C 1.867 176.442 174.700 -0.209 0.000 1.044 154 T CA 2.303 64.281 62.100 -0.203 0.000 1.139 154 T CB -0.620 68.281 68.868 0.055 0.000 0.867 154 T HN 0.708 nan 8.240 nan 0.000 0.454 155 T N 2.364 116.868 114.554 -0.083 0.000 2.746 155 T HA -0.070 4.299 4.350 0.032 0.000 0.267 155 T C 1.962 176.621 174.700 -0.068 0.000 1.039 155 T CA 0.820 62.886 62.100 -0.058 0.000 1.142 155 T CB -0.316 68.547 68.868 -0.008 0.000 0.866 155 T HN 0.427 nan 8.240 nan 0.000 0.444 156 N N 0.351 119.026 118.700 -0.040 0.000 2.309 156 N HA -0.091 4.668 4.740 0.032 0.000 0.182 156 N C 2.135 177.579 175.510 -0.111 0.000 1.018 156 N CA 0.892 53.921 53.050 -0.036 0.000 0.876 156 N CB -0.227 38.291 38.487 0.052 0.000 0.972 156 N HN 0.400 nan 8.380 nan 0.000 0.434 157 C N 0.379 119.520 119.300 -0.265 0.000 2.486 157 C HA 0.087 4.566 4.460 0.032 0.000 0.279 157 C C 2.599 177.477 174.990 -0.187 0.000 1.302 157 C CA 0.064 58.893 59.018 -0.314 0.000 1.720 157 C CB -1.014 26.247 27.740 -0.800 0.000 2.030 157 C HN 0.325 nan 8.230 nan 0.000 0.490 158 L N 2.127 123.241 121.223 -0.182 0.000 2.072 158 L HA 0.236 4.595 4.340 0.032 0.000 0.205 158 L C 2.647 179.479 176.870 -0.064 0.000 1.079 158 L CA 2.423 57.202 54.840 -0.102 0.000 0.752 158 L CB -1.160 40.846 42.059 -0.089 0.000 0.906 158 L HN 0.351 nan 8.230 nan 0.000 0.436 159 A N 0.434 123.218 122.820 -0.060 0.000 1.883 159 A HA -0.112 4.227 4.320 0.032 0.000 0.217 159 A C 0.000 177.565 177.584 -0.032 0.000 1.186 159 A CA 2.020 54.034 52.037 -0.039 0.000 0.624 159 A CB -2.128 16.853 19.000 -0.032 0.000 0.822 159 A HN 0.469 nan 8.150 nan 0.000 0.444 160 P HA -0.099 nan 4.420 nan 0.000 0.218 160 P C 1.587 178.867 177.300 -0.033 0.000 1.149 160 P CA 0.664 63.748 63.100 -0.028 0.000 0.817 160 P CB -0.075 31.611 31.700 -0.023 0.000 0.785 161 L N 0.075 121.277 121.223 -0.034 0.000 2.005 161 L HA -0.051 4.308 4.340 0.032 0.000 0.207 161 L C 2.329 179.169 176.870 -0.048 0.000 1.072 161 L CA 2.115 56.928 54.840 -0.045 0.000 0.744 161 L CB -1.576 40.471 42.059 -0.020 0.000 0.895 161 L HN -0.108 nan 8.230 nan 0.000 0.433 162 A N -0.670 122.130 122.820 -0.034 0.000 1.933 162 A HA -0.265 4.074 4.320 0.032 0.000 0.218 162 A C 2.439 180.011 177.584 -0.020 0.000 1.175 162 A CA 1.979 54.002 52.037 -0.023 0.000 0.628 162 A CB -0.635 18.354 19.000 -0.017 0.000 0.814 162 A HN 0.516 nan 8.150 nan 0.000 0.444 163 K N -0.258 120.127 120.400 -0.024 0.000 2.009 163 K HA -0.125 4.214 4.320 0.032 0.000 0.210 163 K C 1.828 178.409 176.600 -0.032 0.000 1.049 163 K CA 1.873 58.147 56.287 -0.022 0.000 0.929 163 K CB -0.338 32.151 32.500 -0.019 0.000 0.714 163 K HN 0.217 nan 8.250 nan 0.000 0.440 164 V N 1.835 121.723 119.914 -0.043 0.000 2.343 164 V HA -0.264 3.875 4.120 0.032 0.000 0.247 164 V C 2.390 178.461 176.094 -0.038 0.000 1.051 164 V CA 1.377 63.641 62.300 -0.060 0.000 1.036 164 V CB -0.408 31.367 31.823 -0.080 0.000 0.654 164 V HN 0.356 nan 8.190 nan 0.000 0.451 165 I N 0.759 121.325 120.570 -0.006 0.000 2.252 165 I HA -0.189 4.000 4.170 0.032 0.000 0.245 165 I C 2.349 178.534 176.117 0.112 0.000 1.102 165 I CA 1.899 63.255 61.300 0.094 0.000 1.385 165 I CB -1.576 36.422 38.000 -0.003 0.000 1.064 165 I HN 0.434 nan 8.210 nan 0.000 0.414 166 N N 1.223 119.943 118.700 0.034 0.000 2.142 166 N HA -0.182 4.577 4.740 0.032 0.000 0.186 166 N C 1.430 176.932 175.510 -0.013 0.000 1.023 166 N CA 1.474 54.539 53.050 0.025 0.000 0.852 166 N CB -0.021 38.472 38.487 0.010 0.000 0.998 166 N HN 0.166 nan 8.380 nan 0.000 0.424 167 D N -0.275 120.097 120.400 -0.047 0.000 2.116 167 D HA -0.193 4.466 4.640 0.032 0.000 0.193 167 D C 1.980 178.187 176.300 -0.154 0.000 0.998 167 D CA 1.139 55.088 54.000 -0.085 0.000 0.836 167 D CB -0.178 40.569 40.800 -0.088 0.000 0.951 167 D HN 0.289 nan 8.370 nan 0.000 0.449 168 R N -0.560 119.781 120.500 -0.266 0.000 2.090 168 R HA 0.051 4.410 4.340 0.032 0.000 0.219 168 R C 1.702 177.621 176.300 -0.636 0.000 1.100 168 R CA 1.096 56.855 56.100 -0.567 0.000 0.991 168 R CB -0.368 29.366 30.300 -0.943 0.000 0.893 168 R HN 0.173 nan 8.270 nan 0.000 0.443 169 F N -0.782 119.128 119.950 -0.066 0.000 2.712 169 F HA 0.479 5.026 4.527 0.032 0.000 0.297 169 F C 0.688 176.477 175.800 -0.019 0.000 1.114 169 F CA 0.187 58.159 58.000 -0.047 0.000 1.305 169 F CB 0.453 39.404 39.000 -0.082 0.000 1.086 169 F HN 0.199 nan 8.300 nan 0.000 0.599 170 G N 2.390 111.267 108.800 0.130 0.000 3.450 170 G HA2 -0.231 3.748 3.960 0.032 0.000 0.668 170 G HA3 -0.231 3.748 3.960 0.032 0.000 0.668 170 G C -0.601 174.363 174.900 0.106 0.000 0.941 170 G CA -0.836 44.316 45.100 0.088 0.000 0.766 170 G HN 0.220 nan 8.290 nan 0.000 0.451 171 I N 2.958 123.575 120.570 0.077 0.000 2.396 171 I HA 0.132 4.321 4.170 0.032 0.000 0.289 171 I C 1.838 177.998 176.117 0.071 0.000 1.056 171 I CA -0.773 60.572 61.300 0.075 0.000 1.365 171 I CB 1.196 39.227 38.000 0.052 0.000 1.407 171 I HN 0.338 nan 8.210 nan 0.000 0.509 172 V N 5.502 125.468 119.914 0.087 0.000 2.273 172 V HA -0.080 4.059 4.120 0.032 0.000 0.242 172 V C 0.679 176.815 176.094 0.069 0.000 1.035 172 V CA 1.336 63.681 62.300 0.075 0.000 1.013 172 V CB -0.577 31.297 31.823 0.085 0.000 0.652 172 V HN 0.926 nan 8.190 nan 0.000 0.452 173 E N -0.804 119.448 120.200 0.087 0.000 2.372 173 E HA 0.601 4.970 4.350 0.032 0.000 0.279 173 E C -0.710 175.945 176.600 0.092 0.000 0.946 173 E CA -0.569 55.878 56.400 0.079 0.000 0.769 173 E CB 2.137 31.885 29.700 0.079 0.000 1.230 173 E HN 0.204 nan 8.360 nan 0.000 0.442 174 G N 1.746 110.585 108.800 0.066 0.000 2.682 174 G HA2 0.585 4.564 3.960 0.032 0.000 0.300 174 G HA3 0.585 4.564 3.960 0.032 0.000 0.300 174 G C -1.407 173.518 174.900 0.041 0.000 1.391 174 G CA -0.801 44.331 45.100 0.053 0.000 0.990 174 G HN 0.367 nan 8.290 nan 0.000 0.501 175 L N 1.969 123.214 121.223 0.037 0.000 2.365 175 L HA 0.667 5.026 4.340 0.032 0.000 0.273 175 L C -0.045 176.835 176.870 0.018 0.000 1.000 175 L CA -0.781 54.078 54.840 0.030 0.000 0.819 175 L CB 2.398 44.485 42.059 0.047 0.000 1.284 175 L HN 0.398 nan 8.230 nan 0.000 0.418 176 M N 2.017 121.626 119.600 0.016 0.000 2.465 176 M HA 0.515 5.014 4.480 0.032 0.000 0.316 176 M C -1.357 174.961 176.300 0.030 0.000 1.121 176 M CA -0.152 55.157 55.300 0.015 0.000 0.934 176 M CB 2.191 34.794 32.600 0.005 0.000 1.692 176 M HN 0.516 nan 8.290 nan 0.000 0.444 177 T N 2.233 116.817 114.554 0.050 0.000 2.824 177 T HA 0.389 4.758 4.350 0.032 0.000 0.282 177 T C -0.700 174.058 174.700 0.096 0.000 0.993 177 T CA -0.349 61.807 62.100 0.094 0.000 0.967 177 T CB 1.559 70.532 68.868 0.175 0.000 0.960 177 T HN 0.699 nan 8.240 nan 0.000 0.441 178 T N 2.594 117.222 114.554 0.122 0.000 2.779 178 T HA 0.507 4.876 4.350 0.032 0.000 0.280 178 T C -0.443 174.380 174.700 0.205 0.000 0.987 178 T CA -0.538 61.661 62.100 0.165 0.000 0.966 178 T CB 0.420 69.441 68.868 0.254 0.000 0.933 178 T HN 0.317 nan 8.240 nan 0.000 0.442 179 V N 7.445 127.446 119.914 0.146 0.000 2.368 179 V HA 0.317 4.456 4.120 0.032 0.000 0.266 179 V C 0.311 176.468 176.094 0.105 0.000 1.045 179 V CA -0.660 61.732 62.300 0.154 0.000 0.899 179 V CB 0.268 32.130 31.823 0.065 0.000 1.006 179 V HN 0.808 nan 8.190 nan 0.000 0.470 180 H N 3.633 122.746 119.070 0.072 0.000 2.469 180 H HA 0.670 5.244 4.556 0.031 0.000 0.342 180 H C 0.156 175.498 175.328 0.024 0.000 1.115 180 H CA -0.184 55.878 56.048 0.024 0.000 1.204 180 H CB 2.071 31.858 29.762 0.042 0.000 1.492 180 H HN 0.726 nan 8.280 nan 0.000 0.499 181 A N 3.400 126.177 122.820 -0.071 0.000 2.409 181 A HA 0.158 4.497 4.320 0.032 0.000 0.246 181 A C 0.378 178.087 177.584 0.208 0.000 1.099 181 A CA -0.165 51.899 52.037 0.045 0.000 0.789 181 A CB 0.063 19.028 19.000 -0.058 0.000 1.053 181 A HN 0.730 nan 8.150 nan 0.000 0.503 182 S N 0.070 115.842 115.700 0.121 0.000 2.562 182 S HA 0.449 4.938 4.470 0.032 0.000 0.281 182 S C 0.583 175.250 174.600 0.111 0.000 1.333 182 S CA 0.411 58.675 58.200 0.106 0.000 1.052 182 S CB 0.195 63.435 63.200 0.066 0.000 0.884 182 S HN 1.011 nan 8.310 nan 0.000 0.506 183 T N -0.799 113.804 114.554 0.082 0.000 2.916 183 T HA 0.692 5.061 4.350 0.032 0.000 0.292 183 T C 0.891 175.609 174.700 0.031 0.000 1.064 183 T CA -0.503 61.632 62.100 0.058 0.000 1.011 183 T CB 1.541 70.423 68.868 0.024 0.000 1.152 183 T HN 0.416 nan 8.240 nan 0.000 0.510 184 A N 0.884 123.717 122.820 0.022 0.000 2.121 184 A HA -0.028 4.311 4.320 0.032 0.000 0.218 184 A C 1.895 179.476 177.584 -0.005 0.000 1.154 184 A CA 1.331 53.374 52.037 0.011 0.000 0.679 184 A CB -1.378 17.628 19.000 0.009 0.000 0.795 184 A HN 0.995 nan 8.150 nan 0.000 0.458 185 N N -0.916 117.778 118.700 -0.011 0.000 2.550 185 N HA -0.082 4.677 4.740 0.032 0.000 0.186 185 N C 0.671 176.178 175.510 -0.005 0.000 1.110 185 N CA 0.203 53.243 53.050 -0.017 0.000 0.912 185 N CB -0.093 38.378 38.487 -0.027 0.000 0.968 185 N HN 0.622 nan 8.380 nan 0.000 0.448 186 Q N 0.364 120.166 119.800 0.004 0.000 2.212 186 Q HA 0.459 4.818 4.340 0.032 0.000 0.238 186 Q C -0.689 175.319 176.000 0.012 0.000 0.955 186 Q CA -0.634 55.176 55.803 0.013 0.000 0.906 186 Q CB 1.920 30.671 28.738 0.023 0.000 1.215 186 Q HN 0.210 nan 8.270 nan 0.000 0.478 187 L N 0.674 121.906 121.223 0.014 0.000 2.334 187 L HA 0.287 4.646 4.340 0.032 0.000 0.276 187 L C 0.917 177.795 176.870 0.014 0.000 1.014 187 L CA -0.547 54.299 54.840 0.011 0.000 0.815 187 L CB 1.555 43.618 42.059 0.006 0.000 1.268 187 L HN 0.527 nan 8.230 nan 0.000 0.428 188 V N 2.242 122.164 119.914 0.012 0.000 2.358 188 V HA -0.097 4.042 4.120 0.032 0.000 0.246 188 V C 0.621 176.722 176.094 0.011 0.000 1.047 188 V CA 1.185 63.493 62.300 0.014 0.000 1.035 188 V CB 0.137 31.968 31.823 0.014 0.000 0.658 188 V HN 0.635 nan 8.190 nan 0.000 0.452 189 V N -2.814 117.104 119.914 0.006 0.000 2.919 189 V HA 0.578 4.717 4.120 0.032 0.000 0.316 189 V C -0.717 175.377 176.094 -0.000 0.000 1.077 189 V CA -1.256 61.045 62.300 0.003 0.000 0.977 189 V CB 1.609 33.432 31.823 -0.000 0.000 1.039 189 V HN 0.127 nan 8.190 nan 0.000 0.441 190 D N 2.251 122.649 120.400 -0.003 0.000 2.502 190 D HA 0.488 5.147 4.640 0.032 0.000 0.249 190 D C 0.392 176.679 176.300 -0.022 0.000 1.188 190 D CA 1.746 55.740 54.000 -0.010 0.000 0.890 190 D CB 0.721 41.513 40.800 -0.014 0.000 1.140 190 D HN 1.159 nan 8.370 nan 0.000 0.505 191 G N 2.058 110.843 108.800 -0.025 0.000 2.721 191 G HA2 0.593 4.572 3.960 0.032 0.000 0.296 191 G HA3 0.593 4.572 3.960 0.032 0.000 0.296 191 G C -2.970 171.899 174.900 -0.052 0.000 1.383 191 G CA -1.017 44.060 45.100 -0.038 0.000 0.788 191 G HN 0.223 nan 8.290 nan 0.000 0.500 192 P HA 0.293 nan 4.420 nan 0.000 0.287 192 P C 0.195 177.484 177.300 -0.017 0.000 1.281 192 P CA -0.185 62.874 63.100 -0.069 0.000 0.781 192 P CB 1.370 33.024 31.700 -0.077 0.000 0.903 193 S N 2.932 118.645 115.700 0.022 0.000 2.576 193 S HA 0.191 4.680 4.470 0.032 0.000 0.276 193 S C 0.256 174.883 174.600 0.045 0.000 1.339 193 S CA -0.801 57.428 58.200 0.048 0.000 1.039 193 S CB 0.364 63.621 63.200 0.096 0.000 0.902 193 S HN 0.281 nan 8.310 nan 0.000 0.516 194 K N 1.366 121.779 120.400 0.022 0.000 2.473 194 K HA 0.185 4.524 4.320 0.032 0.000 0.277 194 K C 1.412 178.029 176.600 0.028 0.000 1.052 194 K CA 1.023 57.317 56.287 0.011 0.000 1.114 194 K CB -0.472 32.021 32.500 -0.012 0.000 0.869 194 K HN 1.107 nan 8.250 nan 0.000 0.481 195 G N 2.449 111.267 108.800 0.030 0.000 2.189 195 G HA2 -0.314 3.665 3.960 0.032 0.000 0.267 195 G HA3 -0.314 3.665 3.960 0.032 0.000 0.267 195 G C 0.738 175.685 174.900 0.078 0.000 0.975 195 G CA 0.569 45.693 45.100 0.041 0.000 0.644 195 G HN 1.229 nan 8.290 nan 0.000 0.537 196 G N -0.847 108.020 108.800 0.112 0.000 2.179 196 G HA2 -0.110 3.869 3.960 0.032 0.000 0.257 196 G HA3 -0.110 3.869 3.960 0.032 0.000 0.257 196 G C 0.210 175.296 174.900 0.311 0.000 1.010 196 G CA 1.580 46.816 45.100 0.225 0.000 0.736 196 G HN 1.841 nan 8.290 nan 0.000 0.513 197 K N -0.653 119.854 120.400 0.178 0.000 2.208 197 K HA 0.659 4.998 4.320 0.032 0.000 0.247 197 K C 0.048 176.705 176.600 0.095 0.000 0.953 197 K CA -0.498 55.838 56.287 0.082 0.000 0.837 197 K CB 1.727 34.237 32.500 0.017 0.000 1.131 197 K HN -0.007 nan 8.250 nan 0.000 0.431 198 D N 1.409 121.811 120.400 0.003 0.000 2.828 198 D HA -0.140 4.519 4.640 0.032 0.000 0.241 198 D C -0.191 176.214 176.300 0.175 0.000 1.142 198 D CA 0.284 54.299 54.000 0.025 0.000 0.755 198 D CB -0.538 40.269 40.800 0.011 0.000 1.014 198 D HN 0.694 nan 8.370 nan 0.000 0.420 199 W N 1.218 122.508 121.300 -0.017 0.000 2.305 199 W HA -0.161 4.518 4.660 0.031 0.000 0.308 199 W C 2.418 178.932 176.519 -0.009 0.000 1.226 199 W CA 1.352 58.690 57.345 -0.011 0.000 1.253 199 W CB -0.936 28.519 29.460 -0.008 0.000 1.146 199 W HN 0.387 nan 8.180 nan 0.000 0.507 200 R N -0.103 120.530 120.500 0.222 0.000 2.120 200 R HA -0.055 4.304 4.340 0.032 0.000 0.234 200 R C 2.259 178.613 176.300 0.089 0.000 1.123 200 R CA 1.467 57.645 56.100 0.131 0.000 0.975 200 R CB -0.891 29.460 30.300 0.084 0.000 0.866 200 R HN 0.096 nan 8.270 nan 0.000 0.446 201 A N 0.701 123.566 122.820 0.075 0.000 2.121 201 A HA -0.014 4.325 4.320 0.032 0.000 0.218 201 A C 2.144 179.756 177.584 0.046 0.000 1.154 201 A CA 1.342 53.407 52.037 0.047 0.000 0.679 201 A CB -0.453 18.563 19.000 0.027 0.000 0.795 201 A HN 0.435 nan 8.150 nan 0.000 0.458 202 G N -0.869 107.967 108.800 0.059 0.000 2.813 202 G HA2 0.066 4.045 3.960 0.032 0.000 0.209 202 G HA3 0.066 4.045 3.960 0.032 0.000 0.209 202 G C 0.777 175.692 174.900 0.025 0.000 1.150 202 G CA -0.404 44.717 45.100 0.035 0.000 0.785 202 G HN 0.266 nan 8.290 nan 0.000 0.535 203 R N -0.053 120.470 120.500 0.038 0.000 2.539 203 R HA 0.123 4.482 4.340 0.032 0.000 0.275 203 R C 0.218 176.535 176.300 0.028 0.000 1.077 203 R CA -0.810 55.309 56.100 0.032 0.000 1.097 203 R CB 0.392 30.719 30.300 0.045 0.000 1.018 203 R HN 0.072 nan 8.270 nan 0.000 0.483 204 C N 2.610 121.923 119.300 0.021 0.000 2.271 204 C HA -0.038 4.441 4.460 0.032 0.000 0.397 204 C C 1.957 176.964 174.990 0.028 0.000 1.533 204 C CA 0.286 59.316 59.018 0.020 0.000 1.433 204 C CB -1.371 26.378 27.740 0.016 0.000 2.511 204 C HN 0.805 nan 8.230 nan 0.000 0.610 205 A N 5.050 127.887 122.820 0.028 0.000 2.015 205 A HA 0.004 4.343 4.320 0.032 0.000 0.219 205 A C 1.809 179.412 177.584 0.033 0.000 1.163 205 A CA 1.194 53.251 52.037 0.034 0.000 0.646 205 A CB -0.253 18.767 19.000 0.033 0.000 0.806 205 A HN 0.841 nan 8.150 nan 0.000 0.448 206 L N 0.006 121.245 121.223 0.025 0.000 2.240 206 L HA -0.024 4.335 4.340 0.032 0.000 0.211 206 L C 2.387 179.269 176.870 0.021 0.000 1.106 206 L CA 2.030 56.883 54.840 0.021 0.000 0.793 206 L CB -0.137 41.931 42.059 0.016 0.000 0.927 206 L HN 0.522 nan 8.230 nan 0.000 0.446 207 S N -3.370 112.344 115.700 0.022 0.000 2.666 207 S HA 0.264 4.753 4.470 0.032 0.000 0.239 207 S C 0.580 175.195 174.600 0.025 0.000 1.031 207 S CA -0.581 57.631 58.200 0.020 0.000 1.015 207 S CB 0.075 63.284 63.200 0.016 0.000 0.981 207 S HN 0.198 nan 8.310 nan 0.000 0.547 208 N N 1.359 120.079 118.700 0.034 0.000 2.319 208 N HA 0.504 5.263 4.740 0.032 0.000 0.305 208 N C -1.326 174.218 175.510 0.058 0.000 1.103 208 N CA -0.469 52.608 53.050 0.044 0.000 0.815 208 N CB 1.820 40.338 38.487 0.051 0.000 1.288 208 N HN 0.221 nan 8.380 nan 0.000 0.493 209 I N 2.408 123.015 120.570 0.062 0.000 2.337 209 I HA 0.279 4.468 4.170 0.032 0.000 0.291 209 I C 0.102 176.311 176.117 0.154 0.000 1.046 209 I CA -0.094 61.265 61.300 0.098 0.000 1.324 209 I CB 0.456 38.482 38.000 0.043 0.000 1.409 209 I HN 0.241 nan 8.210 nan 0.000 0.494 210 I N 8.909 129.590 120.570 0.186 0.000 2.390 210 I HA 0.324 4.513 4.170 0.032 0.000 0.283 210 I C -2.297 173.909 176.117 0.149 0.000 1.016 210 I CA -2.093 59.297 61.300 0.150 0.000 1.151 210 I CB 1.308 39.363 38.000 0.092 0.000 1.293 210 I HN 0.237 nan 8.210 nan 0.000 0.458 211 P HA 0.156 nan 4.420 nan 0.000 0.267 211 P C -0.849 176.363 177.300 -0.145 0.000 1.200 211 P CA -0.053 62.964 63.100 -0.137 0.000 0.772 211 P CB 0.778 32.434 31.700 -0.073 0.000 0.855 212 A N 1.953 124.624 122.820 -0.249 0.000 2.488 212 A HA 0.556 4.895 4.320 0.032 0.000 0.298 212 A C -0.431 177.043 177.584 -0.185 0.000 1.044 212 A CA -0.449 51.489 52.037 -0.165 0.000 0.693 212 A CB 0.983 19.906 19.000 -0.127 0.000 1.272 212 A HN 0.350 nan 8.150 nan 0.000 0.402 213 S N 0.660 116.278 115.700 -0.136 0.000 2.576 213 S HA 0.608 5.097 4.470 0.032 0.000 0.276 213 S C 0.208 174.746 174.600 -0.105 0.000 1.339 213 S CA 0.057 58.186 58.200 -0.118 0.000 1.039 213 S CB 1.073 64.215 63.200 -0.097 0.000 0.902 213 S HN 0.938 nan 8.310 nan 0.000 0.516 214 T N 0.647 115.148 114.554 -0.090 0.000 2.952 214 T HA 0.551 4.920 4.350 0.032 0.000 0.305 214 T C 0.757 175.425 174.700 -0.053 0.000 1.064 214 T CA -0.394 61.663 62.100 -0.071 0.000 1.008 214 T CB 1.120 69.951 68.868 -0.061 0.000 1.078 214 T HN 0.616 nan 8.240 nan 0.000 0.459 215 G N 1.639 110.412 108.800 -0.045 0.000 3.088 215 G HA2 0.374 4.353 3.960 0.032 0.000 0.217 215 G HA3 0.374 4.353 3.960 0.032 0.000 0.217 215 G C 1.546 176.429 174.900 -0.028 0.000 1.159 215 G CA 0.588 45.667 45.100 -0.035 0.000 0.760 215 G HN 0.936 nan 8.290 nan 0.000 0.550 216 A N 1.158 123.961 122.820 -0.028 0.000 1.986 216 A HA 0.137 4.476 4.320 0.032 0.000 0.220 216 A C 2.669 180.237 177.584 -0.025 0.000 1.171 216 A CA 2.271 54.293 52.037 -0.024 0.000 0.640 216 A CB -0.440 18.547 19.000 -0.022 0.000 0.811 216 A HN 0.677 nan 8.150 nan 0.000 0.451 217 A N -0.952 121.854 122.820 -0.023 0.000 1.970 217 A HA -0.007 4.332 4.320 0.032 0.000 0.216 217 A C 2.090 179.664 177.584 -0.017 0.000 1.170 217 A CA 1.524 53.549 52.037 -0.020 0.000 0.645 217 A CB -0.310 18.681 19.000 -0.015 0.000 0.816 217 A HN 0.493 nan 8.150 nan 0.000 0.447 218 K N -0.104 120.285 120.400 -0.018 0.000 2.148 218 K HA -0.030 4.309 4.320 0.032 0.000 0.204 218 K C 2.052 178.641 176.600 -0.020 0.000 1.050 218 K CA 0.976 57.253 56.287 -0.017 0.000 0.942 218 K CB -0.229 32.260 32.500 -0.019 0.000 0.724 218 K HN 0.380 nan 8.250 nan 0.000 0.446 219 A N 0.627 123.434 122.820 -0.021 0.000 2.015 219 A HA -0.083 4.256 4.320 0.032 0.000 0.219 219 A C 2.104 179.673 177.584 -0.026 0.000 1.163 219 A CA 1.133 53.157 52.037 -0.023 0.000 0.646 219 A CB -0.411 18.578 19.000 -0.018 0.000 0.806 219 A HN 0.148 nan 8.150 nan 0.000 0.448 220 V N -0.025 119.874 119.914 -0.024 0.000 2.469 220 V HA -0.212 3.927 4.120 0.032 0.000 0.251 220 V C 2.701 178.782 176.094 -0.022 0.000 1.064 220 V CA 1.840 64.126 62.300 -0.024 0.000 1.066 220 V CB -1.254 30.556 31.823 -0.022 0.000 0.667 220 V HN 0.627 nan 8.190 nan 0.000 0.461 221 G N -0.856 107.932 108.800 -0.020 0.000 2.470 221 G HA2 -0.184 3.795 3.960 0.032 0.000 0.220 221 G HA3 -0.184 3.795 3.960 0.032 0.000 0.220 221 G C 1.682 176.566 174.900 -0.027 0.000 1.121 221 G CA 0.391 45.480 45.100 -0.019 0.000 0.766 221 G HN 0.386 nan 8.290 nan 0.000 0.553 222 K N 0.162 120.540 120.400 -0.037 0.000 2.098 222 K HA 0.034 4.373 4.320 0.032 0.000 0.203 222 K C 2.704 179.261 176.600 -0.072 0.000 1.051 222 K CA 1.259 57.513 56.287 -0.054 0.000 0.957 222 K CB -0.171 32.292 32.500 -0.062 0.000 0.738 222 K HN 0.389 nan 8.250 nan 0.000 0.447 223 V N -1.280 118.595 119.914 -0.065 0.000 2.951 223 V HA 0.129 4.268 4.120 0.032 0.000 0.255 223 V C 0.991 177.068 176.094 -0.029 0.000 1.088 223 V CA 0.634 62.897 62.300 -0.062 0.000 1.109 223 V CB -0.242 31.554 31.823 -0.046 0.000 0.724 223 V HN 0.014 nan 8.190 nan 0.000 0.471 224 L N 1.061 122.270 121.223 -0.023 0.000 2.457 224 L HA 0.436 4.795 4.340 0.032 0.000 0.252 224 L C -1.910 174.952 176.870 -0.014 0.000 1.132 224 L CA -1.502 53.331 54.840 -0.013 0.000 0.938 224 L CB 1.817 43.870 42.059 -0.009 0.000 1.246 224 L HN 0.036 nan 8.230 nan 0.000 0.476 225 P HA -0.221 nan 4.420 nan 0.000 0.216 225 P C 1.391 178.687 177.300 -0.008 0.000 1.150 225 P CA 1.104 64.196 63.100 -0.013 0.000 0.843 225 P CB 0.187 31.879 31.700 -0.013 0.000 0.787 226 E N 0.314 120.511 120.200 -0.005 0.000 2.171 226 E HA -0.191 4.178 4.350 0.032 0.000 0.197 226 E C 1.542 178.143 176.600 0.001 0.000 0.997 226 E CA 1.298 57.697 56.400 -0.002 0.000 0.810 226 E CB -1.325 28.374 29.700 -0.002 0.000 0.738 226 E HN 0.336 nan 8.360 nan 0.000 0.467 227 L N 1.154 122.377 121.223 -0.001 0.000 2.611 227 L HA 0.130 4.489 4.340 0.032 0.000 0.229 227 L C 0.765 177.635 176.870 -0.000 0.000 1.137 227 L CA -0.483 54.358 54.840 0.002 0.000 0.901 227 L CB -0.493 41.566 42.059 0.000 0.000 1.098 227 L HN -0.011 nan 8.230 nan 0.000 0.456 228 N N 1.134 119.832 118.700 -0.004 0.000 2.411 228 N HA 0.109 4.868 4.740 0.032 0.000 0.261 228 N C 1.220 176.729 175.510 -0.001 0.000 1.248 228 N CA 1.366 54.413 53.050 -0.005 0.000 0.885 228 N CB 0.550 39.032 38.487 -0.008 0.000 1.062 228 N HN 0.299 nan 8.380 nan 0.000 0.471 229 G N 2.941 111.741 108.800 -0.001 0.000 2.179 229 G HA2 -0.302 3.677 3.960 0.032 0.000 0.260 229 G HA3 -0.302 3.677 3.960 0.032 0.000 0.260 229 G C 0.747 175.651 174.900 0.008 0.000 0.977 229 G CA 0.616 45.718 45.100 0.002 0.000 0.641 229 G HN 0.647 nan 8.290 nan 0.000 0.533 230 K N -0.793 119.613 120.400 0.010 0.000 2.360 230 K HA 0.488 4.827 4.320 0.032 0.000 0.196 230 K C 0.492 177.104 176.600 0.020 0.000 1.049 230 K CA 0.181 56.479 56.287 0.018 0.000 1.049 230 K CB 0.666 33.178 32.500 0.021 0.000 0.881 230 K HN 0.364 nan 8.250 nan 0.000 0.542 231 L N 0.110 121.340 121.223 0.011 0.000 2.408 231 L HA 0.430 4.789 4.340 0.032 0.000 0.268 231 L C -0.369 176.503 176.870 0.002 0.000 0.986 231 L CA -0.613 54.232 54.840 0.009 0.000 0.820 231 L CB 2.307 44.368 42.059 0.003 0.000 1.303 231 L HN -0.162 nan 8.230 nan 0.000 0.411 232 T N 0.662 115.218 114.554 0.004 0.000 2.671 232 T HA 0.914 5.283 4.350 0.032 0.000 0.300 232 T C -0.923 173.774 174.700 -0.005 0.000 1.238 232 T CA 0.070 62.167 62.100 -0.005 0.000 1.020 232 T CB 2.168 71.032 68.868 -0.007 0.000 1.503 232 T HN 0.940 nan 8.240 nan 0.000 0.497 233 G N -0.368 108.423 108.800 -0.015 0.000 2.342 233 G HA2 0.556 4.535 3.960 0.032 0.000 0.297 233 G HA3 0.556 4.535 3.960 0.032 0.000 0.297 233 G C -1.324 173.547 174.900 -0.048 0.000 1.313 233 G CA 0.167 45.256 45.100 -0.019 0.000 0.830 233 G HN 1.562 nan 8.290 nan 0.000 0.506 234 V N -3.338 116.536 119.914 -0.067 0.000 3.167 234 V HA 1.047 5.186 4.120 0.032 0.000 0.310 234 V C -0.014 175.975 176.094 -0.175 0.000 1.207 234 V CA -0.358 61.850 62.300 -0.153 0.000 1.059 234 V CB 1.301 32.985 31.823 -0.232 0.000 1.079 234 V HN 2.552 nan 8.190 nan 0.000 0.446 235 A N 0.625 123.265 122.820 -0.300 0.000 2.515 235 A HA 0.956 5.295 4.320 0.032 0.000 0.296 235 A C -1.613 175.680 177.584 -0.485 0.000 1.094 235 A CA -0.518 51.386 52.037 -0.222 0.000 0.718 235 A CB 1.710 20.663 19.000 -0.079 0.000 1.307 235 A HN 0.948 nan 8.150 nan 0.000 0.408 236 F N 0.983 120.962 119.950 0.050 0.000 2.499 236 F HA 0.485 5.015 4.527 0.005 0.000 0.333 236 F C 0.622 176.461 175.800 0.066 0.000 1.138 236 F CA -0.311 57.715 58.000 0.044 0.000 0.945 236 F CB 2.024 41.044 39.000 0.033 0.000 1.181 236 F HN 0.550 nan 8.300 nan 0.000 0.435 237 R N 2.361 122.980 120.500 0.199 0.000 2.490 237 R HA 0.710 5.069 4.340 0.032 0.000 0.280 237 R C -0.746 175.646 176.300 0.153 0.000 1.077 237 R CA -0.697 55.499 56.100 0.160 0.000 1.065 237 R CB 1.153 31.511 30.300 0.096 0.000 1.003 237 R HN 0.496 nan 8.270 nan 0.000 0.470 238 V N -0.703 119.288 119.914 0.129 0.000 3.007 238 V HA 0.496 4.635 4.120 0.032 0.000 0.311 238 V C -2.616 173.521 176.094 0.071 0.000 1.120 238 V CA -2.858 59.497 62.300 0.092 0.000 0.980 238 V CB 2.138 34.010 31.823 0.082 0.000 1.033 238 V HN 0.629 nan 8.190 nan 0.000 0.429 239 P HA 0.424 nan 4.420 nan 0.000 0.256 239 P C -0.905 176.414 177.300 0.033 0.000 1.688 239 P CA 0.293 63.417 63.100 0.040 0.000 1.162 239 P CB -0.359 31.359 31.700 0.030 0.000 1.870 240 I N 1.236 121.828 120.570 0.036 0.000 2.619 240 I HA 0.249 4.438 4.170 0.032 0.000 0.292 240 I C 1.576 177.704 176.117 0.019 0.000 1.100 240 I CA -0.650 60.664 61.300 0.023 0.000 1.043 240 I CB 1.735 39.751 38.000 0.028 0.000 1.239 240 I HN 0.192 nan 8.210 nan 0.000 0.420 241 G N 3.969 112.770 108.800 0.001 0.000 2.484 241 G HA2 -0.065 3.914 3.960 0.032 0.000 0.215 241 G HA3 -0.065 3.914 3.960 0.032 0.000 0.215 241 G C 0.640 175.542 174.900 0.004 0.000 1.219 241 G CA 1.128 46.225 45.100 -0.004 0.000 0.791 241 G HN 0.545 nan 8.290 nan 0.000 0.550 242 T N -2.334 112.210 114.554 -0.016 0.000 2.812 242 T HA 0.482 4.851 4.350 0.032 0.000 0.294 242 T C -1.552 173.137 174.700 -0.018 0.000 1.159 242 T CA 0.352 62.451 62.100 -0.002 0.000 1.008 242 T CB 1.488 70.387 68.868 0.052 0.000 1.289 242 T HN 0.998 nan 8.240 nan 0.000 0.514 243 V N 1.554 121.440 119.914 -0.047 0.000 3.264 243 V HA -0.017 4.122 4.120 0.032 0.000 0.470 243 V C -0.193 175.794 176.094 -0.178 0.000 0.682 243 V CA -0.162 62.104 62.300 -0.057 0.000 2.011 243 V CB -1.601 30.274 31.823 0.087 0.000 2.470 243 V HN 1.045 nan 8.190 nan 0.000 0.498 244 S N 2.488 117.891 115.700 -0.495 0.000 2.715 244 S HA 0.935 5.424 4.470 0.032 0.000 0.307 244 S C -0.460 173.875 174.600 -0.442 0.000 1.119 244 S CA -0.383 57.433 58.200 -0.639 0.000 0.937 244 S CB 2.589 65.028 63.200 -1.268 0.000 1.150 244 S HN 1.653 nan 8.310 nan 0.000 0.521 245 V N 1.436 121.195 119.914 -0.258 0.000 2.808 245 V HA 0.598 4.737 4.120 0.032 0.000 0.308 245 V C -1.454 174.603 176.094 -0.060 0.000 1.099 245 V CA -0.477 61.644 62.300 -0.299 0.000 0.920 245 V CB 1.865 33.146 31.823 -0.904 0.000 1.014 245 V HN 0.677 nan 8.190 nan 0.000 0.425 246 V N 5.270 125.172 119.914 -0.019 0.000 2.427 246 V HA 0.479 4.618 4.120 0.032 0.000 0.286 246 V C -0.472 175.572 176.094 -0.085 0.000 1.034 246 V CA -0.316 61.984 62.300 0.000 0.000 0.893 246 V CB 1.826 33.647 31.823 -0.002 0.000 0.982 246 V HN 1.024 nan 8.190 nan 0.000 0.452 247 D N 4.553 124.926 120.400 -0.045 0.000 2.441 247 D HA 0.362 5.021 4.640 0.032 0.000 0.231 247 D C -0.876 175.416 176.300 -0.014 0.000 1.073 247 D CA -0.435 53.538 54.000 -0.044 0.000 0.850 247 D CB 1.414 42.189 40.800 -0.042 0.000 1.062 247 D HN 0.328 nan 8.370 nan 0.000 0.524 248 L N 5.063 126.283 121.223 -0.006 0.000 2.255 248 L HA 0.456 4.815 4.340 0.032 0.000 0.289 248 L C -1.284 175.574 176.870 -0.021 0.000 1.046 248 L CA -0.675 54.163 54.840 -0.004 0.000 0.816 248 L CB 1.316 43.379 42.059 0.005 0.000 1.197 248 L HN 0.323 nan 8.230 nan 0.000 0.427 249 V N 5.701 125.583 119.914 -0.053 0.000 2.334 249 V HA 0.347 4.486 4.120 0.032 0.000 0.267 249 V C 0.087 176.110 176.094 -0.119 0.000 1.040 249 V CA -0.353 61.853 62.300 -0.155 0.000 0.866 249 V CB 0.417 32.127 31.823 -0.188 0.000 1.019 249 V HN 0.994 nan 8.190 nan 0.000 0.468 250 C N 3.934 123.172 119.300 -0.104 0.000 2.707 250 C HA 0.872 5.351 4.460 0.032 0.000 0.313 250 C C -0.292 174.778 174.990 0.133 0.000 1.209 250 C CA -1.368 57.668 59.018 0.030 0.000 1.635 250 C CB 1.482 29.251 27.740 0.048 0.000 2.206 250 C HN 0.886 nan 8.230 nan 0.000 0.485 251 R N 1.756 122.397 120.500 0.235 0.000 2.338 251 R HA 0.782 5.141 4.340 0.032 0.000 0.317 251 R C -1.169 175.267 176.300 0.227 0.000 0.968 251 R CA -0.476 55.822 56.100 0.330 0.000 0.849 251 R CB 0.683 31.171 30.300 0.313 0.000 1.128 251 R HN 0.897 nan 8.270 nan 0.000 0.448 252 L N 4.343 125.718 121.223 0.254 0.000 2.334 252 L HA 0.301 4.660 4.340 0.032 0.000 0.272 252 L C 1.433 178.406 176.870 0.171 0.000 1.020 252 L CA -0.686 54.273 54.840 0.198 0.000 0.812 252 L CB 2.130 44.306 42.059 0.195 0.000 1.264 252 L HN 0.782 nan 8.230 nan 0.000 0.439 253 Q N 1.216 121.103 119.800 0.144 0.000 2.089 253 Q HA 0.043 4.402 4.340 0.032 0.000 0.195 253 Q C -0.057 176.019 176.000 0.127 0.000 0.963 253 Q CA 0.716 56.588 55.803 0.115 0.000 0.834 253 Q CB 0.084 28.874 28.738 0.086 0.000 0.906 253 Q HN 0.476 nan 8.270 nan 0.000 0.452 254 K N 3.088 123.587 120.400 0.164 0.000 2.258 254 K HA 0.337 4.676 4.320 0.032 0.000 0.284 254 K C -2.389 174.345 176.600 0.222 0.000 1.051 254 K CA -2.215 54.181 56.287 0.182 0.000 0.923 254 K CB 1.143 33.761 32.500 0.196 0.000 1.046 254 K HN 0.169 nan 8.250 nan 0.000 0.474 255 P HA 0.134 nan 4.420 nan 0.000 0.272 255 P C -1.190 176.227 177.300 0.195 0.000 1.223 255 P CA -0.298 62.910 63.100 0.180 0.000 0.784 255 P CB 1.242 33.019 31.700 0.129 0.000 0.923 256 A N 1.606 124.547 122.820 0.201 0.000 2.610 256 A HA 0.580 4.919 4.320 0.032 0.000 0.291 256 A C -1.012 176.710 177.584 0.230 0.000 1.086 256 A CA -0.736 51.384 52.037 0.138 0.000 0.677 256 A CB 1.266 20.152 19.000 -0.190 0.000 1.278 256 A HN 0.327 nan 8.150 nan 0.000 0.414 257 K N 0.292 120.792 120.400 0.167 0.000 2.098 257 K HA 0.250 4.589 4.320 0.032 0.000 0.261 257 K C 0.480 177.219 176.600 0.232 0.000 0.987 257 K CA -0.402 56.016 56.287 0.217 0.000 0.916 257 K CB 0.825 33.420 32.500 0.159 0.000 1.039 257 K HN 0.777 nan 8.250 nan 0.000 0.455 258 Y N 2.166 122.604 120.300 0.230 0.000 2.207 258 Y HA -0.289 4.280 4.550 0.031 0.000 0.287 258 Y C 1.467 177.439 175.900 0.120 0.000 1.156 258 Y CA 2.065 60.290 58.100 0.209 0.000 1.182 258 Y CB 0.288 38.883 38.460 0.224 0.000 0.979 258 Y HN 0.676 nan 8.280 nan 0.000 0.521 259 E N 0.329 120.664 120.200 0.226 0.000 2.110 259 E HA -0.194 4.175 4.350 0.032 0.000 0.193 259 E C 2.004 178.634 176.600 0.050 0.000 0.988 259 E CA 1.795 58.284 56.400 0.149 0.000 0.804 259 E CB -0.241 29.557 29.700 0.164 0.000 0.745 259 E HN 0.629 nan 8.360 nan 0.000 0.458 260 E N -0.032 120.192 120.200 0.040 0.000 2.106 260 E HA -0.109 4.260 4.350 0.032 0.000 0.192 260 E C 2.050 178.668 176.600 0.029 0.000 0.984 260 E CA 1.028 57.462 56.400 0.057 0.000 0.806 260 E CB 0.045 29.817 29.700 0.119 0.000 0.750 260 E HN 0.079 nan 8.360 nan 0.000 0.458 261 V N 1.494 121.289 119.914 -0.200 0.000 2.358 261 V HA -0.256 3.883 4.120 0.032 0.000 0.246 261 V C 2.355 178.265 176.094 -0.307 0.000 1.047 261 V CA 1.794 63.866 62.300 -0.379 0.000 1.035 261 V CB -0.706 30.611 31.823 -0.843 0.000 0.658 261 V HN 0.299 nan 8.190 nan 0.000 0.452 262 A N -0.066 122.581 122.820 -0.288 0.000 1.883 262 A HA -0.229 4.110 4.320 0.032 0.000 0.217 262 A C 2.187 179.736 177.584 -0.058 0.000 1.186 262 A CA 2.232 54.227 52.037 -0.070 0.000 0.624 262 A CB -0.661 18.442 19.000 0.172 0.000 0.822 262 A HN 0.444 nan 8.150 nan 0.000 0.444 263 L N -0.183 121.001 121.223 -0.066 0.000 2.046 263 L HA -0.164 4.195 4.340 0.032 0.000 0.208 263 L C 2.330 179.110 176.870 -0.150 0.000 1.077 263 L CA 2.757 57.525 54.840 -0.120 0.000 0.747 263 L CB -0.596 41.435 42.059 -0.047 0.000 0.896 263 L HN 0.509 nan 8.230 nan 0.000 0.432 264 E N 0.006 120.151 120.200 -0.092 0.000 2.058 264 E HA -0.240 4.129 4.350 0.032 0.000 0.194 264 E C 2.073 178.586 176.600 -0.146 0.000 0.997 264 E CA 2.042 58.386 56.400 -0.094 0.000 0.801 264 E CB -0.441 29.256 29.700 -0.006 0.000 0.746 264 E HN 0.618 nan 8.360 nan 0.000 0.450 265 I N 0.333 120.780 120.570 -0.205 0.000 2.286 265 I HA -0.243 3.946 4.170 0.032 0.000 0.248 265 I C 2.556 178.563 176.117 -0.183 0.000 1.115 265 I CA 1.215 62.378 61.300 -0.228 0.000 1.392 265 I CB -0.263 37.455 38.000 -0.469 0.000 1.065 265 I HN 0.112 nan 8.210 nan 0.000 0.418 266 K N 1.776 121.958 120.400 -0.363 0.000 2.057 266 K HA -0.241 4.098 4.320 0.032 0.000 0.207 266 K C 2.206 178.650 176.600 -0.261 0.000 1.049 266 K CA 1.773 57.716 56.287 -0.574 0.000 0.931 266 K CB -0.021 31.902 32.500 -0.961 0.000 0.714 266 K HN 0.333 nan 8.250 nan 0.000 0.440 267 K N -0.280 120.003 120.400 -0.196 0.000 2.155 267 K HA 0.002 4.341 4.320 0.032 0.000 0.203 267 K C 1.974 178.523 176.600 -0.086 0.000 1.052 267 K CA 1.132 57.345 56.287 -0.122 0.000 0.948 267 K CB -0.163 32.274 32.500 -0.105 0.000 0.728 267 K HN 0.088 nan 8.250 nan 0.000 0.448 268 A N 1.757 124.525 122.820 -0.087 0.000 1.877 268 A HA -0.023 4.316 4.320 0.032 0.000 0.216 268 A C 2.519 180.085 177.584 -0.030 0.000 1.186 268 A CA 1.744 53.746 52.037 -0.058 0.000 0.620 268 A CB -0.945 18.016 19.000 -0.065 0.000 0.822 268 A HN 0.510 nan 8.150 nan 0.000 0.443 269 A N -0.386 122.422 122.820 -0.020 0.000 1.972 269 A HA -0.144 4.195 4.320 0.032 0.000 0.219 269 A C 1.847 179.446 177.584 0.025 0.000 1.169 269 A CA 1.626 53.681 52.037 0.030 0.000 0.635 269 A CB -0.388 18.672 19.000 0.099 0.000 0.810 269 A HN 0.650 nan 8.150 nan 0.000 0.446 270 E N -1.033 119.164 120.200 -0.005 0.000 2.452 270 E HA 0.160 4.529 4.350 0.032 0.000 0.197 270 E C 1.428 178.024 176.600 -0.007 0.000 1.022 270 E CA 0.197 56.596 56.400 -0.001 0.000 0.890 270 E CB 0.257 29.947 29.700 -0.017 0.000 0.918 270 E HN 0.566 nan 8.360 nan 0.000 0.496 271 G N 1.699 110.490 108.800 -0.016 0.000 3.374 271 G HA2 0.043 4.022 3.960 0.032 0.000 0.200 271 G HA3 0.043 4.022 3.960 0.032 0.000 0.200 271 G C -1.492 173.405 174.900 -0.006 0.000 1.801 271 G CA -0.298 44.794 45.100 -0.015 0.000 0.842 271 G HN -0.070 nan 8.290 nan 0.000 0.688 272 P HA 0.012 nan 4.420 nan 0.000 0.220 272 P C 1.265 178.570 177.300 0.008 0.000 1.148 272 P CA 0.958 64.060 63.100 0.003 0.000 0.803 272 P CB 0.182 31.882 31.700 -0.001 0.000 0.782 273 L N -1.172 120.051 121.223 0.000 0.000 2.741 273 L HA 0.212 4.571 4.340 0.032 0.000 0.237 273 L C 1.136 178.009 176.870 0.006 0.000 1.178 273 L CA -0.478 54.362 54.840 -0.000 0.000 0.973 273 L CB -0.254 41.802 42.059 -0.004 0.000 1.255 273 L HN -0.102 nan 8.230 nan 0.000 0.498 274 K N 0.582 120.988 120.400 0.010 0.000 2.484 274 K HA 0.165 4.504 4.320 0.032 0.000 0.280 274 K C 1.255 177.861 176.600 0.010 0.000 1.013 274 K CA 1.158 57.456 56.287 0.019 0.000 1.029 274 K CB 0.389 32.900 32.500 0.018 0.000 0.902 274 K HN 0.235 nan 8.250 nan 0.000 0.481 275 G N 3.606 112.418 108.800 0.020 0.000 2.299 275 G HA2 -0.243 3.736 3.960 0.032 0.000 0.237 275 G HA3 -0.243 3.736 3.960 0.032 0.000 0.237 275 G C 0.603 175.499 174.900 -0.007 0.000 1.027 275 G CA 0.254 45.357 45.100 0.005 0.000 0.619 275 G HN 0.517 nan 8.290 nan 0.000 0.513 276 I N -0.389 120.175 120.570 -0.010 0.000 2.962 276 I HA 0.418 4.607 4.170 0.032 0.000 0.246 276 I C 1.028 177.156 176.117 0.018 0.000 1.091 276 I CA 0.363 61.651 61.300 -0.019 0.000 1.469 276 I CB -0.852 37.120 38.000 -0.046 0.000 1.324 276 I HN 0.250 nan 8.210 nan 0.000 0.461 277 L N 1.422 122.663 121.223 0.030 0.000 2.295 277 L HA 0.714 5.073 4.340 0.032 0.000 0.285 277 L C 0.037 176.969 176.870 0.104 0.000 1.035 277 L CA -0.005 54.872 54.840 0.061 0.000 0.806 277 L CB 1.118 43.201 42.059 0.040 0.000 1.214 277 L HN 0.150 nan 8.230 nan 0.000 0.426 278 G N 3.177 112.068 108.800 0.152 0.000 2.568 278 G HA2 0.498 4.477 3.960 0.032 0.000 0.313 278 G HA3 0.498 4.477 3.960 0.032 0.000 0.313 278 G C -2.180 172.910 174.900 0.316 0.000 1.227 278 G CA -0.411 44.814 45.100 0.209 0.000 0.979 278 G HN 0.594 nan 8.290 nan 0.000 0.486 279 Y N -0.441 119.974 120.300 0.190 0.000 2.470 279 Y HA 0.644 5.213 4.550 0.032 0.000 0.341 279 Y C -0.502 175.530 175.900 0.219 0.000 1.021 279 Y CA -0.657 57.591 58.100 0.246 0.000 1.025 279 Y CB 2.618 41.198 38.460 0.199 0.000 1.266 279 Y HN 0.752 nan 8.280 nan 0.000 0.448 280 T N 4.035 118.420 114.554 -0.282 0.000 2.916 280 T HA 0.342 4.711 4.350 0.032 0.000 0.305 280 T C -0.529 173.945 174.700 -0.376 0.000 1.119 280 T CA -0.468 61.529 62.100 -0.173 0.000 1.008 280 T CB 1.583 70.488 68.868 0.062 0.000 1.129 280 T HN 0.864 nan 8.240 nan 0.000 0.480 281 E N 1.646 121.759 120.200 -0.146 0.000 2.548 281 E HA 0.173 4.542 4.350 0.032 0.000 0.206 281 E C -0.629 175.966 176.600 -0.009 0.000 1.005 281 E CA -0.341 56.020 56.400 -0.066 0.000 0.951 281 E CB 0.512 30.247 29.700 0.058 0.000 1.035 281 E HN 0.543 nan 8.360 nan 0.000 0.470 282 D N 1.500 121.896 120.400 -0.006 0.000 2.354 282 D HA 0.045 4.704 4.640 0.032 0.000 0.247 282 D C 0.316 176.615 176.300 -0.002 0.000 1.138 282 D CA 0.002 53.999 54.000 -0.004 0.000 0.958 282 D CB 0.745 41.533 40.800 -0.020 0.000 1.144 282 D HN -0.104 nan 8.370 nan 0.000 0.458 283 E N 0.890 121.083 120.200 -0.011 0.000 2.148 283 E HA 0.123 4.492 4.350 0.032 0.000 0.308 283 E C -0.080 176.504 176.600 -0.027 0.000 1.278 283 E CA -0.207 56.191 56.400 -0.004 0.000 1.368 283 E CB -0.231 29.463 29.700 -0.009 0.000 1.229 283 E HN 0.231 nan 8.360 nan 0.000 0.494 284 V N -0.907 118.995 119.914 -0.020 0.000 2.904 284 V HA 0.584 4.723 4.120 0.032 0.000 0.305 284 V C 0.587 176.602 176.094 -0.131 0.000 1.067 284 V CA -0.825 61.394 62.300 -0.134 0.000 1.044 284 V CB 1.394 33.104 31.823 -0.188 0.000 1.050 284 V HN 0.116 nan 8.190 nan 0.000 0.475 285 V N 0.167 119.899 119.914 -0.303 0.000 3.155 285 V HA 0.648 4.787 4.120 0.032 0.000 0.313 285 V C 1.421 177.162 176.094 -0.588 0.000 1.162 285 V CA 0.087 62.207 62.300 -0.301 0.000 1.048 285 V CB 0.924 32.672 31.823 -0.126 0.000 1.092 285 V HN 1.307 nan 8.190 nan 0.000 0.447 286 S N -0.447 114.974 115.700 -0.465 0.000 2.372 286 S HA -0.268 4.221 4.470 0.032 0.000 0.227 286 S C 1.596 176.071 174.600 -0.208 0.000 1.044 286 S CA 2.024 60.016 58.200 -0.347 0.000 1.050 286 S CB -0.810 62.426 63.200 0.060 0.000 0.901 286 S HN 0.841 nan 8.310 nan 0.000 0.447 287 Q N 1.220 120.906 119.800 -0.189 0.000 2.368 287 Q HA -0.080 4.279 4.340 0.032 0.000 0.210 287 Q C 1.301 177.146 176.000 -0.258 0.000 0.982 287 Q CA 1.149 56.850 55.803 -0.170 0.000 0.884 287 Q CB -0.660 27.992 28.738 -0.143 0.000 0.933 287 Q HN 0.656 nan 8.270 nan 0.000 0.460 288 D N -0.732 119.398 120.400 -0.449 0.000 2.350 288 D HA -0.095 4.564 4.640 0.032 0.000 0.216 288 D C 0.494 176.285 176.300 -0.849 0.000 0.968 288 D CA 0.682 54.267 54.000 -0.692 0.000 0.894 288 D CB -0.049 40.186 40.800 -0.942 0.000 0.909 288 D HN 0.264 nan 8.370 nan 0.000 0.520 289 F N -0.140 119.686 119.950 -0.206 0.000 2.683 289 F HA 0.152 4.699 4.527 0.032 0.000 0.306 289 F C 0.553 176.349 175.800 -0.007 0.000 1.102 289 F CA -0.462 57.481 58.000 -0.095 0.000 1.244 289 F CB 0.251 39.186 39.000 -0.108 0.000 1.029 289 F HN -0.350 nan 8.300 nan 0.000 0.545 290 V N 1.229 121.175 119.914 0.053 0.000 2.493 290 V HA -0.069 4.070 4.120 0.032 0.000 0.292 290 V C 0.715 176.887 176.094 0.131 0.000 1.016 290 V CA 0.722 63.057 62.300 0.059 0.000 1.097 290 V CB -0.371 31.414 31.823 -0.064 0.000 0.947 290 V HN 0.642 nan 8.190 nan 0.000 0.479 291 H N 1.078 120.185 119.070 0.062 0.000 3.022 291 H HA -0.157 4.418 4.556 0.031 0.000 0.258 291 H C 0.503 175.871 175.328 0.068 0.000 1.212 291 H CA 1.011 56.958 56.048 -0.168 0.000 1.126 291 H CB -0.970 28.588 29.762 -0.341 0.000 1.267 291 H HN 0.812 nan 8.280 nan 0.000 0.345 292 D N 0.432 121.003 120.400 0.285 0.000 2.317 292 D HA 0.035 4.694 4.640 0.032 0.000 0.252 292 D C 1.088 177.648 176.300 0.433 0.000 1.174 292 D CA 0.253 54.454 54.000 0.334 0.000 0.866 292 D CB 0.454 41.471 40.800 0.362 0.000 1.127 292 D HN 0.626 nan 8.370 nan 0.000 0.467 293 N N 3.195 122.112 118.700 0.363 0.000 2.398 293 N HA -0.051 4.708 4.740 0.032 0.000 0.188 293 N C 0.256 175.807 175.510 0.068 0.000 1.122 293 N CA 0.051 53.197 53.050 0.160 0.000 0.866 293 N CB 0.039 38.564 38.487 0.062 0.000 0.970 293 N HN 0.227 nan 8.380 nan 0.000 0.462 294 R N -0.300 120.280 120.500 0.132 0.000 2.615 294 R HA 0.275 4.634 4.340 0.032 0.000 0.270 294 R C 0.632 176.990 176.300 0.098 0.000 1.081 294 R CA -0.174 55.983 56.100 0.096 0.000 1.154 294 R CB 0.623 30.997 30.300 0.125 0.000 1.063 294 R HN 0.065 nan 8.270 nan 0.000 0.519 295 S N -0.252 115.482 115.700 0.056 0.000 2.425 295 S HA -0.027 4.462 4.470 0.032 0.000 0.225 295 S C 0.485 175.124 174.600 0.065 0.000 1.024 295 S CA 0.614 58.844 58.200 0.050 0.000 0.951 295 S CB 0.295 63.490 63.200 -0.009 0.000 0.796 295 S HN 0.534 nan 8.310 nan 0.000 0.498 296 S N 0.193 115.934 115.700 0.069 0.000 2.603 296 S HA 0.603 5.092 4.470 0.032 0.000 0.274 296 S C -1.844 172.818 174.600 0.103 0.000 1.168 296 S CA -0.655 57.585 58.200 0.067 0.000 0.963 296 S CB 0.517 63.731 63.200 0.024 0.000 1.078 296 S HN 0.110 nan 8.310 nan 0.000 0.477 297 I N 5.082 125.708 120.570 0.093 0.000 2.466 297 I HA 0.390 4.579 4.170 0.032 0.000 0.279 297 I C -0.442 175.758 176.117 0.139 0.000 1.033 297 I CA -0.386 60.975 61.300 0.101 0.000 1.123 297 I CB 1.039 39.025 38.000 -0.024 0.000 1.237 297 I HN 0.613 nan 8.210 nan 0.000 0.460 298 F N 5.709 125.689 119.950 0.049 0.000 2.538 298 F HA 0.241 4.786 4.527 0.031 0.000 0.371 298 F C 0.512 176.312 175.800 -0.001 0.000 1.087 298 F CA 0.105 58.118 58.000 0.022 0.000 1.250 298 F CB 0.429 39.467 39.000 0.063 0.000 1.110 298 F HN 0.461 nan 8.300 nan 0.000 0.570 299 D N 7.784 127.768 120.400 -0.693 0.000 2.454 299 D HA 0.052 4.711 4.640 0.032 0.000 0.225 299 D C 0.884 176.673 176.300 -0.852 0.000 1.081 299 D CA -0.293 53.431 54.000 -0.460 0.000 0.864 299 D CB 1.003 41.775 40.800 -0.047 0.000 1.040 299 D HN 0.725 nan 8.370 nan 0.000 0.517 300 M N 3.949 123.131 119.600 -0.697 0.000 2.099 300 M HA -0.097 4.402 4.480 0.032 0.000 0.262 300 M C 0.992 177.285 176.300 -0.012 0.000 1.067 300 M CA 1.372 56.452 55.300 -0.367 0.000 1.124 300 M CB 0.032 32.581 32.600 -0.084 0.000 1.353 300 M HN 0.257 nan 8.290 nan 0.000 0.410 301 K N -0.215 120.156 120.400 -0.049 0.000 2.366 301 K HA 0.052 4.391 4.320 0.032 0.000 0.198 301 K C 1.837 178.411 176.600 -0.044 0.000 1.044 301 K CA 0.835 57.116 56.287 -0.011 0.000 0.973 301 K CB -0.021 32.479 32.500 0.000 0.000 0.767 301 K HN 0.385 nan 8.250 nan 0.000 0.475 302 A N 1.706 124.490 122.820 -0.061 0.000 1.970 302 A HA 0.064 4.403 4.320 0.032 0.000 0.216 302 A C 1.425 178.964 177.584 -0.075 0.000 1.170 302 A CA 1.067 53.072 52.037 -0.054 0.000 0.645 302 A CB -0.405 18.569 19.000 -0.043 0.000 0.816 302 A HN 0.308 nan 8.150 nan 0.000 0.447 303 G N -1.068 107.705 108.800 -0.046 0.000 2.543 303 G HA2 0.560 4.539 3.960 0.032 0.000 0.290 303 G HA3 0.560 4.539 3.960 0.032 0.000 0.290 303 G C -0.215 174.546 174.900 -0.232 0.000 1.310 303 G CA 0.207 45.318 45.100 0.019 0.000 1.025 303 G HN 1.044 nan 8.290 nan 0.000 0.502 304 L N -4.159 116.950 121.223 -0.190 0.000 3.064 304 L HA 0.844 5.203 4.340 0.032 0.000 0.282 304 L C -1.277 175.574 176.870 -0.031 0.000 1.045 304 L CA -1.266 53.300 54.840 -0.457 0.000 0.986 304 L CB 1.291 43.172 42.059 -0.296 0.000 1.571 304 L HN 0.994 nan 8.230 nan 0.000 0.377 305 A N 0.392 123.177 122.820 -0.059 0.000 2.371 305 A HA 0.636 4.975 4.320 0.032 0.000 0.311 305 A C 0.023 177.517 177.584 -0.150 0.000 1.068 305 A CA -0.435 51.529 52.037 -0.122 0.000 0.744 305 A CB 1.773 20.689 19.000 -0.139 0.000 1.239 305 A HN 0.815 nan 8.150 nan 0.000 0.435 306 L N 1.784 122.918 121.223 -0.148 0.000 2.095 306 L HA 0.143 4.502 4.340 0.032 0.000 0.204 306 L C 0.612 177.439 176.870 -0.071 0.000 1.080 306 L CA 2.360 57.180 54.840 -0.033 0.000 0.759 306 L CB -0.460 41.690 42.059 0.152 0.000 0.914 306 L HN 0.985 nan 8.230 nan 0.000 0.439 307 N N -4.455 114.150 118.700 -0.158 0.000 3.364 307 N HA 0.149 4.908 4.740 0.032 0.000 0.294 307 N C -0.119 175.236 175.510 -0.259 0.000 1.562 307 N CA -0.261 52.706 53.050 -0.139 0.000 0.862 307 N CB -0.298 38.145 38.487 -0.072 0.000 1.691 307 N HN -0.265 nan 8.380 nan 0.000 0.572 308 D N -1.197 119.142 120.400 -0.101 0.000 2.350 308 D HA 0.010 4.669 4.640 0.032 0.000 0.216 308 D C -0.130 176.215 176.300 0.076 0.000 0.968 308 D CA 1.160 55.164 54.000 0.007 0.000 0.894 308 D CB -0.378 40.465 40.800 0.072 0.000 0.909 308 D HN 0.519 nan 8.370 nan 0.000 0.520 309 N N -1.236 117.450 118.700 -0.022 0.000 2.160 309 N HA 0.107 4.866 4.740 0.032 0.000 0.226 309 N C -0.894 174.722 175.510 0.177 0.000 1.256 309 N CA -0.231 52.922 53.050 0.171 0.000 0.890 309 N CB 0.971 39.544 38.487 0.144 0.000 1.116 309 N HN -0.093 nan 8.380 nan 0.000 0.517 310 F N 1.033 120.693 119.950 -0.483 0.000 2.612 310 F HA 0.499 5.043 4.527 0.027 0.000 0.332 310 F C -1.603 173.853 175.800 -0.574 0.000 1.167 310 F CA -1.322 56.492 58.000 -0.312 0.000 0.970 310 F CB 0.537 39.424 39.000 -0.187 0.000 1.234 310 F HN -0.232 nan 8.300 nan 0.000 0.453 311 F N 3.642 123.427 119.950 -0.274 0.000 2.588 311 F HA 0.516 5.061 4.527 0.031 0.000 0.314 311 F C -0.501 175.160 175.800 -0.233 0.000 1.069 311 F CA -1.079 56.829 58.000 -0.153 0.000 0.931 311 F CB 2.155 41.127 39.000 -0.046 0.000 1.260 311 F HN 0.192 nan 8.300 nan 0.000 0.465 312 K N 3.097 123.558 120.400 0.101 0.000 2.394 312 K HA 0.647 4.986 4.320 0.032 0.000 0.260 312 K C -1.844 174.868 176.600 0.186 0.000 0.967 312 K CA -0.360 55.957 56.287 0.050 0.000 0.855 312 K CB 0.854 33.340 32.500 -0.023 0.000 1.101 312 K HN 0.677 nan 8.250 nan 0.000 0.433 313 L N 4.588 125.904 121.223 0.155 0.000 2.313 313 L HA 0.482 4.841 4.340 0.032 0.000 0.283 313 L C -0.685 176.260 176.870 0.126 0.000 1.013 313 L CA -1.256 53.734 54.840 0.251 0.000 0.816 313 L CB 1.851 44.044 42.059 0.222 0.000 1.236 313 L HN 0.293 nan 8.230 nan 0.000 0.419 314 V N 2.165 122.104 119.914 0.042 0.000 2.417 314 V HA 0.512 4.651 4.120 0.032 0.000 0.291 314 V C -0.094 175.871 176.094 -0.213 0.000 1.024 314 V CA -0.251 61.949 62.300 -0.166 0.000 0.861 314 V CB 1.740 33.403 31.823 -0.266 0.000 0.985 314 V HN 0.798 nan 8.190 nan 0.000 0.436 315 S N 4.014 119.575 115.700 -0.231 0.000 2.547 315 S HA 0.691 5.180 4.470 0.032 0.000 0.281 315 S C -1.453 172.985 174.600 -0.270 0.000 1.118 315 S CA -0.579 57.528 58.200 -0.155 0.000 0.947 315 S CB 0.931 64.158 63.200 0.046 0.000 1.053 315 S HN 0.538 nan 8.310 nan 0.000 0.482 316 W N 3.400 124.602 121.300 -0.164 0.000 2.436 316 W HA 0.664 5.345 4.660 0.035 0.000 0.347 316 W C -0.641 175.879 176.519 0.002 0.000 1.136 316 W CA -0.362 56.843 57.345 -0.234 0.000 1.286 316 W CB 0.811 29.740 29.460 -0.885 0.000 1.253 316 W HN 0.662 nan 8.180 nan 0.000 0.617 317 Y N -0.868 119.491 120.300 0.098 0.000 2.436 317 Y HA 0.261 4.829 4.550 0.029 0.000 0.327 317 Y C -1.054 174.929 175.900 0.138 0.000 1.138 317 Y CA -2.217 55.935 58.100 0.087 0.000 1.042 317 Y CB 0.456 38.954 38.460 0.063 0.000 1.302 317 Y HN 0.326 nan 8.280 nan 0.000 0.439 318 D N 3.993 124.532 120.400 0.231 0.000 2.383 318 D HA 0.014 4.673 4.640 0.032 0.000 0.245 318 D C 0.774 177.217 176.300 0.238 0.000 1.263 318 D CA 0.232 54.359 54.000 0.212 0.000 0.936 318 D CB 0.455 41.453 40.800 0.330 0.000 1.053 318 D HN 0.818 nan 8.370 nan 0.000 0.507 319 N N 3.115 121.872 118.700 0.095 0.000 2.430 319 N HA -0.181 4.578 4.740 0.032 0.000 0.186 319 N C 0.761 176.412 175.510 0.235 0.000 1.032 319 N CA 0.882 54.047 53.050 0.193 0.000 0.893 319 N CB 0.189 38.682 38.487 0.010 0.000 0.957 319 N HN 0.565 nan 8.380 nan 0.000 0.442 320 E N -0.188 120.167 120.200 0.258 0.000 2.065 320 E HA -0.001 4.368 4.350 0.032 0.000 0.191 320 E C 1.596 178.365 176.600 0.283 0.000 0.960 320 E CA 0.031 56.597 56.400 0.276 0.000 0.824 320 E CB -0.221 29.687 29.700 0.348 0.000 0.793 320 E HN 0.351 nan 8.360 nan 0.000 0.459 321 W N 1.624 122.966 121.300 0.070 0.000 2.443 321 W HA -0.029 4.649 4.660 0.031 0.000 0.296 321 W C 1.929 178.443 176.519 -0.007 0.000 1.202 321 W CA 1.490 58.795 57.345 -0.067 0.000 1.312 321 W CB 0.012 29.381 29.460 -0.152 0.000 1.120 321 W HN 0.103 nan 8.180 nan 0.000 0.536 322 G N -0.298 108.578 108.800 0.127 0.000 2.414 322 G HA2 -0.387 3.592 3.960 0.032 0.000 0.215 322 G HA3 -0.387 3.592 3.960 0.032 0.000 0.215 322 G C 1.269 176.155 174.900 -0.023 0.000 1.188 322 G CA 1.120 46.239 45.100 0.031 0.000 0.783 322 G HN 0.371 nan 8.290 nan 0.000 0.537 323 Y N 1.960 122.252 120.300 -0.014 0.000 2.165 323 Y HA -0.157 4.413 4.550 0.033 0.000 0.286 323 Y C 3.159 178.996 175.900 -0.104 0.000 1.155 323 Y CA 1.891 59.975 58.100 -0.027 0.000 1.164 323 Y CB -0.157 38.333 38.460 0.050 0.000 0.978 323 Y HN 0.226 nan 8.280 nan 0.000 0.513 324 S N 0.392 116.065 115.700 -0.045 0.000 2.382 324 S HA -0.202 4.287 4.470 0.032 0.000 0.228 324 S C 1.741 176.126 174.600 -0.359 0.000 1.027 324 S CA 1.325 59.415 58.200 -0.183 0.000 0.991 324 S CB -0.385 62.699 63.200 -0.194 0.000 0.823 324 S HN 0.583 nan 8.310 nan 0.000 0.469 325 N N 0.883 119.289 118.700 -0.491 0.000 2.188 325 N HA -0.023 4.736 4.740 0.032 0.000 0.184 325 N C 1.747 177.058 175.510 -0.333 0.000 1.018 325 N CA 0.697 53.476 53.050 -0.452 0.000 0.858 325 N CB -0.123 38.061 38.487 -0.504 0.000 0.989 325 N HN 0.229 nan 8.380 nan 0.000 0.426 326 R N 1.030 121.326 120.500 -0.341 0.000 2.096 326 R HA -0.015 4.344 4.340 0.032 0.000 0.235 326 R C 2.267 178.357 176.300 -0.351 0.000 1.127 326 R CA 0.486 56.380 56.100 -0.343 0.000 0.968 326 R CB -1.160 28.910 30.300 -0.384 0.000 0.861 326 R HN 0.119 nan 8.270 nan 0.000 0.440 327 V N 1.741 121.417 119.914 -0.397 0.000 2.469 327 V HA -0.213 3.926 4.120 0.032 0.000 0.251 327 V C 2.466 178.432 176.094 -0.212 0.000 1.064 327 V CA 1.472 63.592 62.300 -0.301 0.000 1.066 327 V CB -0.505 31.174 31.823 -0.240 0.000 0.667 327 V HN 0.195 nan 8.190 nan 0.000 0.461 328 L N -0.440 120.658 121.223 -0.209 0.000 2.044 328 L HA -0.126 4.233 4.340 0.032 0.000 0.205 328 L C 2.424 179.197 176.870 -0.163 0.000 1.075 328 L CA 1.512 56.252 54.840 -0.167 0.000 0.747 328 L CB -0.841 41.117 42.059 -0.169 0.000 0.903 328 L HN 0.297 nan 8.230 nan 0.000 0.435 329 D N 0.301 120.586 120.400 -0.192 0.000 2.123 329 D HA -0.203 4.456 4.640 0.032 0.000 0.196 329 D C 2.050 178.245 176.300 -0.174 0.000 0.992 329 D CA 1.191 55.079 54.000 -0.187 0.000 0.833 329 D CB -0.171 40.485 40.800 -0.240 0.000 0.954 329 D HN 0.115 nan 8.370 nan 0.000 0.455 330 L N 0.713 121.815 121.223 -0.200 0.000 2.072 330 L HA 0.047 4.406 4.340 0.032 0.000 0.205 330 L C 2.120 178.885 176.870 -0.174 0.000 1.079 330 L CA 1.494 56.222 54.840 -0.186 0.000 0.752 330 L CB -0.910 41.032 42.059 -0.195 0.000 0.906 330 L HN -0.025 nan 8.230 nan 0.000 0.436 331 A N -0.962 121.759 122.820 -0.164 0.000 1.892 331 A HA -0.195 4.144 4.320 0.032 0.000 0.218 331 A C 2.279 179.783 177.584 -0.134 0.000 1.188 331 A CA 2.291 54.237 52.037 -0.152 0.000 0.631 331 A CB -1.189 17.735 19.000 -0.128 0.000 0.822 331 A HN 0.297 nan 8.150 nan 0.000 0.447 332 V N -0.615 119.236 119.914 -0.105 0.000 2.295 332 V HA -0.286 3.853 4.120 0.032 0.000 0.246 332 V C 2.475 178.526 176.094 -0.072 0.000 1.049 332 V CA 2.583 64.837 62.300 -0.077 0.000 1.024 332 V CB -1.011 30.777 31.823 -0.059 0.000 0.648 332 V HN 0.850 nan 8.190 nan 0.000 0.447 333 H N 0.950 119.921 119.070 -0.165 0.000 2.321 333 H HA -0.147 4.429 4.556 0.032 0.000 0.300 333 H C 2.051 177.235 175.328 -0.239 0.000 1.087 333 H CA 2.427 58.379 56.048 -0.161 0.000 1.319 333 H CB -0.277 29.394 29.762 -0.152 0.000 1.379 333 H HN 0.536 nan 8.280 nan 0.000 0.501 334 I N -2.288 118.023 120.570 -0.431 0.000 2.830 334 I HA -0.067 4.122 4.170 0.032 0.000 0.263 334 I C 1.467 177.428 176.117 -0.260 0.000 1.230 334 I CA 1.436 62.323 61.300 -0.688 0.000 1.480 334 I CB -0.164 37.287 38.000 -0.915 0.000 1.095 334 I HN 0.129 nan 8.210 nan 0.000 0.455 335 T N 0.616 115.057 114.554 -0.188 0.000 2.925 335 T HA 0.080 4.449 4.350 0.032 0.000 0.245 335 T C 1.081 175.728 174.700 -0.089 0.000 1.025 335 T CA 1.075 63.114 62.100 -0.101 0.000 1.149 335 T CB -0.133 68.685 68.868 -0.084 0.000 0.866 335 T HN 0.386 nan 8.240 nan 0.000 0.437 336 T N 0.000 114.488 114.554 -0.109 0.000 3.816 336 T HA 0.000 4.369 4.350 0.032 0.000 0.228 336 T CA 0.000 62.045 62.100 -0.092 0.000 1.349 336 T CB 0.000 68.832 68.868 -0.059 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658