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 1zol_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQKQ K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.083 176.300 -0.361 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.174 0.000 1.302 2 F N 2.295 121.550 119.950 -1.159 0.000 2.506 2 F HA 0.531 5.053 4.527 -0.008 0.000 0.351 2 F C 0.388 175.880 175.800 -0.513 0.000 1.136 2 F CA -0.024 57.279 58.000 -1.162 0.000 1.298 2 F CB 0.431 38.445 39.000 -1.642 0.000 1.145 2 F HN 0.708 nan 8.300 nan 0.000 0.593 3 K N 1.604 121.895 120.400 -0.182 0.000 2.373 3 K HA 0.569 4.884 4.320 -0.008 0.000 0.200 3 K C -0.394 176.195 176.600 -0.019 0.000 1.054 3 K CA 0.181 56.396 56.287 -0.119 0.000 1.065 3 K CB 0.914 33.377 32.500 -0.061 0.000 0.886 3 K HN 0.788 nan 8.250 nan 0.000 0.546 4 A N 0.377 123.234 122.820 0.061 0.000 2.594 4 A HA 0.609 4.925 4.320 -0.008 0.000 0.295 4 A C -1.529 176.092 177.584 0.062 0.000 1.071 4 A CA -0.640 51.445 52.037 0.079 0.000 0.685 4 A CB 1.648 20.687 19.000 0.064 0.000 1.285 4 A HN -0.100 nan 8.150 nan 0.000 0.405 5 V N 1.868 121.805 119.914 0.039 0.000 2.483 5 V HA 0.441 4.556 4.120 -0.008 0.000 0.297 5 V C -0.655 175.420 176.094 -0.030 0.000 1.027 5 V CA -0.276 61.950 62.300 -0.124 0.000 0.855 5 V CB 1.346 33.030 31.823 -0.232 0.000 0.995 5 V HN 0.697 nan 8.190 nan 0.000 0.424 6 L N 5.227 126.417 121.223 -0.054 0.000 2.262 6 L HA 0.568 4.903 4.340 -0.008 0.000 0.288 6 L C -0.858 176.085 176.870 0.122 0.000 1.035 6 L CA -0.124 54.808 54.840 0.155 0.000 0.820 6 L CB 0.555 42.793 42.059 0.298 0.000 1.204 6 L HN 0.422 nan 8.230 nan 0.000 0.424 7 F N 1.224 121.284 119.950 0.182 0.000 2.408 7 F HA 0.256 4.778 4.527 -0.007 0.000 0.344 7 F C 0.677 176.584 175.800 0.178 0.000 1.112 7 F CA -0.483 57.631 58.000 0.191 0.000 1.096 7 F CB 1.162 40.316 39.000 0.256 0.000 1.129 7 F HN 0.448 nan 8.300 nan 0.000 0.486 8 D N 2.015 122.632 120.400 0.362 0.000 2.329 8 D HA 0.190 4.826 4.640 -0.008 0.000 0.246 8 D C 0.443 176.879 176.300 0.227 0.000 1.111 8 D CA -0.275 53.874 54.000 0.248 0.000 0.941 8 D CB 1.238 42.202 40.800 0.274 0.000 1.169 8 D HN 0.389 nan 8.370 nan 0.000 0.441 9 L N 1.815 123.114 121.223 0.126 0.000 2.117 9 L HA 0.236 4.571 4.340 -0.008 0.000 0.200 9 L C 0.161 177.060 176.870 0.049 0.000 1.110 9 L CA 0.894 55.776 54.840 0.069 0.000 0.774 9 L CB -0.740 41.329 42.059 0.017 0.000 0.934 9 L HN 0.589 nan 8.230 nan 0.000 0.456 10 D N -0.505 119.933 120.400 0.062 0.000 2.450 10 D HA 0.368 5.003 4.640 -0.008 0.000 0.247 10 D C 1.067 177.412 176.300 0.076 0.000 1.162 10 D CA 1.332 55.367 54.000 0.057 0.000 0.879 10 D CB 0.482 41.349 40.800 0.112 0.000 1.163 10 D HN 0.665 nan 8.370 nan 0.000 0.472 11 G N 1.633 110.451 108.800 0.030 0.000 2.205 11 G HA2 -0.270 3.686 3.960 -0.008 0.000 0.261 11 G HA3 -0.270 3.686 3.960 -0.008 0.000 0.261 11 G C 0.784 175.857 174.900 0.287 0.000 0.980 11 G CA 0.407 45.621 45.100 0.190 0.000 0.632 11 G HN 0.511 nan 8.290 nan 0.000 0.533 12 V N -0.089 119.933 119.914 0.180 0.000 3.264 12 V HA 0.347 4.462 4.120 -0.008 0.000 0.217 12 V C 2.384 178.642 176.094 0.273 0.000 1.236 12 V CA 1.144 63.656 62.300 0.354 0.000 1.287 12 V CB -0.303 31.741 31.823 0.369 0.000 1.241 12 V HN 0.233 nan 8.190 nan 0.000 0.518 13 I N -0.222 120.420 120.570 0.120 0.000 2.277 13 I HA 0.014 4.180 4.170 -0.008 0.000 0.243 13 I C 1.201 177.192 176.117 -0.210 0.000 1.094 13 I CA 1.666 62.992 61.300 0.044 0.000 1.393 13 I CB 0.282 38.301 38.000 0.032 0.000 1.078 13 I HN 0.410 nan 8.210 nan 0.000 0.417 14 T N -1.563 112.719 114.554 -0.454 0.000 2.731 14 T HA 0.167 4.513 4.350 -0.008 0.000 0.300 14 T C -1.888 172.423 174.700 -0.649 0.000 1.283 14 T CA -0.664 61.055 62.100 -0.635 0.000 1.005 14 T CB 1.669 70.411 68.868 -0.210 0.000 1.420 14 T HN -0.048 nan 8.240 nan 0.000 0.503 15 D N 0.885 121.115 120.400 -0.284 0.000 2.473 15 D HA 0.357 4.993 4.640 -0.008 0.000 0.226 15 D C 1.310 177.746 176.300 0.227 0.000 1.089 15 D CA -0.120 53.908 54.000 0.046 0.000 0.883 15 D CB 1.127 42.084 40.800 0.262 0.000 1.029 15 D HN 0.579 nan 8.370 nan 0.000 0.517 16 T N 0.239 114.932 114.554 0.232 0.000 3.057 16 T HA 0.160 4.505 4.350 -0.008 0.000 0.254 16 T C 1.817 176.827 174.700 0.517 0.000 1.094 16 T CA 0.478 62.797 62.100 0.365 0.000 1.088 16 T CB 0.181 69.231 68.868 0.304 0.000 0.934 16 T HN 0.202 nan 8.240 nan 0.000 0.497 17 A N 1.747 124.825 122.820 0.429 0.000 2.019 17 A HA -0.048 4.268 4.320 -0.008 0.000 0.219 17 A C 2.266 180.092 177.584 0.402 0.000 1.164 17 A CA 1.804 54.091 52.037 0.417 0.000 0.644 17 A CB -0.711 18.432 19.000 0.238 0.000 0.805 17 A HN 0.542 nan 8.150 nan 0.000 0.449 18 E N -0.831 119.559 120.200 0.316 0.000 2.106 18 E HA -0.155 4.191 4.350 -0.008 0.000 0.192 18 E C 1.469 178.147 176.600 0.129 0.000 0.984 18 E CA 1.472 57.997 56.400 0.209 0.000 0.806 18 E CB -0.461 29.255 29.700 0.026 0.000 0.750 18 E HN 0.723 nan 8.360 nan 0.000 0.458 19 Y N -1.065 119.378 120.300 0.238 0.000 2.395 19 Y HA -0.010 4.535 4.550 -0.008 0.000 0.293 19 Y C 2.112 178.160 175.900 0.246 0.000 1.123 19 Y CA 1.469 59.665 58.100 0.159 0.000 1.227 19 Y CB -0.235 38.242 38.460 0.030 0.000 1.012 19 Y HN 0.248 nan 8.280 nan 0.000 0.552 20 H N -1.962 117.396 119.070 0.479 0.000 2.395 20 H HA -0.150 4.401 4.556 -0.008 0.000 0.299 20 H C 1.829 177.352 175.328 0.324 0.000 1.070 20 H CA 1.625 57.826 56.048 0.254 0.000 1.356 20 H CB -0.246 29.618 29.762 0.170 0.000 1.401 20 H HN 0.279 nan 8.280 nan 0.000 0.524 21 F N 1.760 121.933 119.950 0.371 0.000 2.102 21 F HA -0.137 4.386 4.527 -0.007 0.000 0.298 21 F C 2.109 178.059 175.800 0.250 0.000 1.105 21 F CA 1.419 59.619 58.000 0.334 0.000 1.239 21 F CB -0.301 38.826 39.000 0.212 0.000 0.991 21 F HN -0.141 nan 8.300 nan 0.000 0.474 22 R N 0.084 120.499 120.500 -0.141 0.000 2.120 22 R HA -0.100 4.235 4.340 -0.008 0.000 0.234 22 R C 2.431 178.659 176.300 -0.120 0.000 1.123 22 R CA 1.166 57.105 56.100 -0.269 0.000 0.975 22 R CB -0.697 29.508 30.300 -0.158 0.000 0.866 22 R HN 0.421 nan 8.270 nan 0.000 0.446 23 A N -0.192 122.617 122.820 -0.019 0.000 1.897 23 A HA -0.138 4.178 4.320 -0.008 0.000 0.215 23 A C 1.707 179.245 177.584 -0.077 0.000 1.181 23 A CA 0.810 52.804 52.037 -0.071 0.000 0.620 23 A CB -0.707 18.231 19.000 -0.105 0.000 0.821 23 A HN 0.446 nan 8.150 nan 0.000 0.443 24 W N -0.141 121.197 121.300 0.063 0.000 2.418 24 W HA -0.027 4.630 4.660 -0.005 0.000 0.292 24 W C 2.351 178.874 176.519 0.007 0.000 1.213 24 W CA 1.217 58.605 57.345 0.072 0.000 1.283 24 W CB 0.106 29.673 29.460 0.177 0.000 1.119 24 W HN 0.255 nan 8.180 nan 0.000 0.542 25 K N 0.609 121.078 120.400 0.114 0.000 2.097 25 K HA -0.138 4.178 4.320 -0.008 0.000 0.205 25 K C 2.167 178.758 176.600 -0.016 0.000 1.050 25 K CA 1.512 57.778 56.287 -0.034 0.000 0.938 25 K CB -0.307 31.999 32.500 -0.324 0.000 0.718 25 K HN 0.056 nan 8.250 nan 0.000 0.442 26 A N 0.907 123.711 122.820 -0.027 0.000 1.898 26 A HA -0.129 4.187 4.320 -0.008 0.000 0.216 26 A C 2.017 179.607 177.584 0.010 0.000 1.181 26 A CA 1.230 53.254 52.037 -0.022 0.000 0.620 26 A CB -0.548 18.429 19.000 -0.038 0.000 0.819 26 A HN 0.366 nan 8.150 nan 0.000 0.442 27 L N -0.317 120.934 121.223 0.046 0.000 2.027 27 L HA 0.000 4.336 4.340 -0.008 0.000 0.206 27 L C 2.688 179.605 176.870 0.078 0.000 1.074 27 L CA 2.093 56.976 54.840 0.070 0.000 0.745 27 L CB -0.701 41.437 42.059 0.131 0.000 0.898 27 L HN 0.327 nan 8.230 nan 0.000 0.433 28 A N -0.757 122.123 122.820 0.100 0.000 1.908 28 A HA -0.243 4.073 4.320 -0.008 0.000 0.218 28 A C 2.174 179.771 177.584 0.021 0.000 1.181 28 A CA 1.945 54.016 52.037 0.057 0.000 0.627 28 A CB -0.666 18.362 19.000 0.047 0.000 0.818 28 A HN 0.614 nan 8.150 nan 0.000 0.445 29 E N -0.865 119.344 120.200 0.014 0.000 2.204 29 E HA -0.176 4.169 4.350 -0.008 0.000 0.194 29 E C 2.013 178.615 176.600 0.003 0.000 0.989 29 E CA 1.023 57.424 56.400 0.001 0.000 0.824 29 E CB -0.061 29.634 29.700 -0.007 0.000 0.756 29 E HN 0.812 nan 8.360 nan 0.000 0.477 30 E N 0.929 121.134 120.200 0.008 0.000 2.072 30 E HA -0.138 4.207 4.350 -0.008 0.000 0.190 30 E C 1.999 178.604 176.600 0.009 0.000 0.982 30 E CA 0.918 57.322 56.400 0.006 0.000 0.803 30 E CB 0.051 29.755 29.700 0.006 0.000 0.755 30 E HN 0.373 nan 8.360 nan 0.000 0.453 31 I N -3.509 117.069 120.570 0.014 0.000 3.793 31 I HA 0.376 4.542 4.170 -0.008 0.000 0.315 31 I C 1.034 177.155 176.117 0.008 0.000 1.275 31 I CA 0.501 61.810 61.300 0.014 0.000 1.214 31 I CB 0.323 38.336 38.000 0.022 0.000 1.018 31 I HN 0.151 nan 8.210 nan 0.000 0.439 32 G N 2.545 111.347 108.800 0.003 0.000 2.182 32 G HA2 -0.226 3.730 3.960 -0.008 0.000 0.248 32 G HA3 -0.226 3.730 3.960 -0.008 0.000 0.248 32 G C -0.115 174.779 174.900 -0.011 0.000 1.042 32 G CA 0.041 45.139 45.100 -0.003 0.000 0.775 32 G HN 0.498 nan 8.290 nan 0.000 0.501 33 I N 0.686 121.246 120.570 -0.017 0.000 2.321 33 I HA 0.271 4.436 4.170 -0.008 0.000 0.291 33 I C 0.095 176.180 176.117 -0.055 0.000 0.998 33 I CA -1.033 60.244 61.300 -0.039 0.000 1.227 33 I CB 1.081 39.051 38.000 -0.048 0.000 1.368 33 I HN -0.009 nan 8.210 nan 0.000 0.466 34 N N 3.402 122.064 118.700 -0.063 0.000 2.434 34 N HA 0.441 5.177 4.740 -0.008 0.000 0.266 34 N C 0.985 176.423 175.510 -0.119 0.000 1.223 34 N CA 0.505 53.517 53.050 -0.065 0.000 0.972 34 N CB 1.292 39.751 38.487 -0.046 0.000 1.207 34 N HN 0.875 nan 8.380 nan 0.000 0.525 35 G N -1.570 107.170 108.800 -0.100 0.000 2.175 35 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.244 35 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.244 35 G C -0.268 174.503 174.900 -0.215 0.000 0.982 35 G CA 0.063 45.071 45.100 -0.154 0.000 0.641 35 G HN 0.430 nan 8.290 nan 0.000 0.527 36 V N 3.048 122.882 119.914 -0.133 0.000 2.153 36 V HA 0.433 4.548 4.120 -0.008 0.000 0.250 36 V C 0.530 176.837 176.094 0.356 0.000 1.334 36 V CA 0.294 62.630 62.300 0.059 0.000 1.249 36 V CB -0.168 31.718 31.823 0.106 0.000 1.371 36 V HN 0.587 nan 8.190 nan 0.000 0.498 37 D N 2.113 122.729 120.400 0.360 0.000 2.569 37 D HA 0.277 4.912 4.640 -0.008 0.000 0.266 37 D C 1.213 177.641 176.300 0.213 0.000 1.164 37 D CA -1.054 53.167 54.000 0.370 0.000 1.071 37 D CB 0.861 41.775 40.800 0.189 0.000 1.183 37 D HN -0.024 nan 8.370 nan 0.000 0.613 38 R N -1.123 119.379 120.500 0.004 0.000 2.127 38 R HA -0.141 4.194 4.340 -0.008 0.000 0.238 38 R C 1.725 177.903 176.300 -0.203 0.000 1.134 38 R CA 1.443 57.344 56.100 -0.331 0.000 0.975 38 R CB -0.011 30.188 30.300 -0.169 0.000 0.865 38 R HN 0.391 nan 8.270 nan 0.000 0.447 39 Q N -0.788 118.987 119.800 -0.042 0.000 2.245 39 Q HA -0.133 4.203 4.340 -0.008 0.000 0.201 39 Q C 1.688 177.696 176.000 0.013 0.000 0.955 39 Q CA 0.961 56.755 55.803 -0.014 0.000 0.870 39 Q CB -0.223 28.531 28.738 0.026 0.000 0.945 39 Q HN 0.356 nan 8.270 nan 0.000 0.461 40 F N 2.048 121.960 119.950 -0.064 0.000 2.367 40 F HA 0.011 4.532 4.527 -0.008 0.000 0.298 40 F C 1.798 177.557 175.800 -0.068 0.000 1.094 40 F CA 0.748 58.722 58.000 -0.042 0.000 1.409 40 F CB -0.150 38.855 39.000 0.008 0.000 1.064 40 F HN 0.111 nan 8.300 nan 0.000 0.528 41 N N 0.604 119.193 118.700 -0.185 0.000 2.364 41 N HA -0.190 4.545 4.740 -0.008 0.000 0.183 41 N C 1.379 176.733 175.510 -0.260 0.000 1.022 41 N CA 1.171 54.063 53.050 -0.262 0.000 0.883 41 N CB -0.072 38.117 38.487 -0.497 0.000 0.965 41 N HN 0.520 nan 8.380 nan 0.000 0.438 42 E N -0.149 119.908 120.200 -0.237 0.000 2.274 42 E HA -0.098 4.247 4.350 -0.008 0.000 0.194 42 E C 1.348 177.825 176.600 -0.205 0.000 0.996 42 E CA 0.507 56.802 56.400 -0.175 0.000 0.840 42 E CB 0.134 29.758 29.700 -0.126 0.000 0.772 42 E HN 0.401 nan 8.360 nan 0.000 0.491 43 Q N -0.110 119.491 119.800 -0.332 0.000 2.425 43 Q HA 0.066 4.401 4.340 -0.008 0.000 0.204 43 Q C 1.650 177.426 176.000 -0.372 0.000 0.933 43 Q CA 0.483 56.071 55.803 -0.358 0.000 0.939 43 Q CB 0.555 28.999 28.738 -0.489 0.000 1.044 43 Q HN 0.375 nan 8.270 nan 0.000 0.513 44 L N -0.155 120.851 121.223 -0.362 0.000 2.693 44 L HA 0.218 4.554 4.340 -0.008 0.000 0.235 44 L C 0.878 177.670 176.870 -0.129 0.000 1.127 44 L CA -0.101 54.579 54.840 -0.265 0.000 0.914 44 L CB 0.267 42.164 42.059 -0.269 0.000 1.193 44 L HN -0.087 nan 8.230 nan 0.000 0.502 45 K N 1.317 121.650 120.400 -0.111 0.000 2.383 45 K HA 0.249 4.564 4.320 -0.008 0.000 0.286 45 K C 1.049 177.621 176.600 -0.048 0.000 1.051 45 K CA 0.778 57.032 56.287 -0.055 0.000 0.974 45 K CB 0.530 33.005 32.500 -0.042 0.000 0.968 45 K HN 0.196 nan 8.250 nan 0.000 0.475 46 G N 2.278 111.058 108.800 -0.032 0.000 2.155 46 G HA2 -0.232 3.724 3.960 -0.008 0.000 0.257 46 G HA3 -0.232 3.724 3.960 -0.008 0.000 0.257 46 G C -0.121 174.761 174.900 -0.030 0.000 0.983 46 G CA 0.237 45.324 45.100 -0.021 0.000 0.676 46 G HN 0.481 nan 8.290 nan 0.000 0.528 47 V N 1.647 121.533 119.914 -0.048 0.000 2.472 47 V HA 0.654 4.769 4.120 -0.008 0.000 0.290 47 V C 1.189 177.268 176.094 -0.024 0.000 1.037 47 V CA -0.136 62.136 62.300 -0.045 0.000 0.908 47 V CB 1.643 33.415 31.823 -0.084 0.000 0.985 47 V HN 0.902 nan 8.190 nan 0.000 0.454 48 S N 4.888 120.589 115.700 0.002 0.000 2.580 48 S HA 0.141 4.607 4.470 -0.008 0.000 0.266 48 S C 1.205 175.854 174.600 0.083 0.000 1.354 48 S CA -0.075 58.145 58.200 0.033 0.000 1.008 48 S CB 0.621 63.848 63.200 0.046 0.000 0.898 48 S HN 0.735 nan 8.310 nan 0.000 0.555 49 R N 0.618 121.195 120.500 0.128 0.000 2.091 49 R HA -0.156 4.180 4.340 -0.008 0.000 0.238 49 R C 1.825 178.279 176.300 0.257 0.000 1.136 49 R CA 2.063 58.319 56.100 0.260 0.000 0.959 49 R CB -0.467 29.935 30.300 0.170 0.000 0.856 49 R HN 0.822 nan 8.270 nan 0.000 0.437 50 E N 0.382 120.705 120.200 0.206 0.000 2.047 50 E HA -0.144 4.201 4.350 -0.008 0.000 0.191 50 E C 1.631 178.401 176.600 0.283 0.000 0.987 50 E CA 1.472 58.054 56.400 0.304 0.000 0.799 50 E CB -0.118 29.786 29.700 0.340 0.000 0.752 50 E HN 0.342 nan 8.360 nan 0.000 0.449 51 D N -0.458 120.031 120.400 0.148 0.000 2.224 51 D HA -0.015 4.620 4.640 -0.008 0.000 0.205 51 D C 1.718 178.009 176.300 -0.016 0.000 0.965 51 D CA 0.661 54.708 54.000 0.078 0.000 0.852 51 D CB -0.067 40.752 40.800 0.031 0.000 0.947 51 D HN 0.005 nan 8.370 nan 0.000 0.494 52 S N 0.530 116.174 115.700 -0.093 0.000 2.387 52 S HA -0.073 4.393 4.470 -0.008 0.000 0.226 52 S C 1.796 176.045 174.600 -0.585 0.000 1.026 52 S CA 0.143 58.125 58.200 -0.364 0.000 0.972 52 S CB -0.007 62.945 63.200 -0.412 0.000 0.814 52 S HN 0.156 nan 8.310 nan 0.000 0.477 53 L N 1.947 122.919 121.223 -0.419 0.000 2.093 53 L HA -0.009 4.327 4.340 -0.008 0.000 0.208 53 L C 2.270 179.080 176.870 -0.100 0.000 1.085 53 L CA 1.764 56.397 54.840 -0.345 0.000 0.755 53 L CB -0.831 41.052 42.059 -0.293 0.000 0.904 53 L HN 0.133 nan 8.230 nan 0.000 0.435 54 Q N 0.106 119.966 119.800 0.100 0.000 2.124 54 Q HA -0.214 4.121 4.340 -0.008 0.000 0.202 54 Q C 2.187 178.240 176.000 0.088 0.000 0.977 54 Q CA 1.873 57.798 55.803 0.204 0.000 0.850 54 Q CB -0.140 28.734 28.738 0.227 0.000 0.901 54 Q HN 0.504 nan 8.270 nan 0.000 0.429 55 K N -0.463 119.960 120.400 0.038 0.000 2.148 55 K HA -0.053 4.263 4.320 -0.008 0.000 0.204 55 K C 1.952 178.661 176.600 0.182 0.000 1.050 55 K CA 1.213 57.568 56.287 0.114 0.000 0.942 55 K CB -0.063 32.483 32.500 0.078 0.000 0.724 55 K HN 0.292 nan 8.250 nan 0.000 0.446 56 I N 0.769 121.373 120.570 0.056 0.000 2.406 56 I HA -0.223 3.943 4.170 -0.008 0.000 0.249 56 I C 2.005 178.091 176.117 -0.052 0.000 1.122 56 I CA 0.960 62.228 61.300 -0.053 0.000 1.431 56 I CB -0.131 37.810 38.000 -0.099 0.000 1.087 56 I HN 0.108 nan 8.210 nan 0.000 0.424 57 L N 0.320 121.545 121.223 0.004 0.000 2.141 57 L HA -0.196 4.140 4.340 -0.008 0.000 0.209 57 L C 1.929 178.812 176.870 0.022 0.000 1.094 57 L CA 1.041 55.900 54.840 0.031 0.000 0.763 57 L CB -0.595 41.522 42.059 0.095 0.000 0.908 57 L HN 0.219 nan 8.230 nan 0.000 0.437 58 D N 0.170 120.588 120.400 0.031 0.000 2.219 58 D HA -0.124 4.511 4.640 -0.008 0.000 0.205 58 D C 2.322 178.620 176.300 -0.005 0.000 0.970 58 D CA 0.942 54.958 54.000 0.027 0.000 0.851 58 D CB -0.057 40.773 40.800 0.050 0.000 0.943 58 D HN 0.283 nan 8.370 nan 0.000 0.488 59 L N -0.064 121.128 121.223 -0.053 0.000 2.265 59 L HA -0.082 4.253 4.340 -0.008 0.000 0.215 59 L C 1.733 178.559 176.870 -0.074 0.000 1.117 59 L CA 0.949 55.723 54.840 -0.110 0.000 0.782 59 L CB -0.074 41.826 42.059 -0.265 0.000 0.914 59 L HN -0.015 nan 8.230 nan 0.000 0.441 60 A N -2.131 120.661 122.820 -0.047 0.000 2.571 60 A HA 0.121 4.436 4.320 -0.008 0.000 0.274 60 A C 0.579 178.158 177.584 -0.009 0.000 1.196 60 A CA -0.036 51.984 52.037 -0.028 0.000 0.957 60 A CB 0.161 19.145 19.000 -0.027 0.000 1.150 60 A HN 0.308 nan 8.150 nan 0.000 0.539 61 D N -0.064 120.334 120.400 -0.002 0.000 2.737 61 D HA -0.190 4.446 4.640 -0.008 0.000 0.233 61 D C 0.173 176.483 176.300 0.016 0.000 1.155 61 D CA 1.345 55.350 54.000 0.009 0.000 0.667 61 D CB -1.263 39.540 40.800 0.005 0.000 1.060 61 D HN 0.635 nan 8.370 nan 0.000 0.427 62 K N 0.674 121.087 120.400 0.022 0.000 2.276 62 K HA 0.181 4.497 4.320 -0.008 0.000 0.283 62 K C -0.169 176.462 176.600 0.051 0.000 1.044 62 K CA -0.410 55.896 56.287 0.032 0.000 0.944 62 K CB 0.548 33.067 32.500 0.031 0.000 1.012 62 K HN -0.127 nan 8.250 nan 0.000 0.472 63 K N 3.414 123.842 120.400 0.047 0.000 2.244 63 K HA 0.312 4.627 4.320 -0.008 0.000 0.260 63 K C -0.518 176.122 176.600 0.067 0.000 0.951 63 K CA -0.672 55.647 56.287 0.054 0.000 0.826 63 K CB 1.677 34.197 32.500 0.032 0.000 1.108 63 K HN 0.487 nan 8.250 nan 0.000 0.433 64 V N -1.425 118.547 119.914 0.097 0.000 3.126 64 V HA 0.620 4.735 4.120 -0.008 0.000 0.314 64 V C 0.286 176.438 176.094 0.097 0.000 1.138 64 V CA -1.082 61.284 62.300 0.110 0.000 1.034 64 V CB 1.662 33.584 31.823 0.165 0.000 1.075 64 V HN 0.784 nan 8.190 nan 0.000 0.442 65 S N 1.282 117.035 115.700 0.089 0.000 2.614 65 S HA 0.603 5.068 4.470 -0.008 0.000 0.265 65 S C 1.358 176.017 174.600 0.097 0.000 1.303 65 S CA 0.074 58.315 58.200 0.067 0.000 1.000 65 S CB 1.204 64.437 63.200 0.055 0.000 0.935 65 S HN 1.954 nan 8.310 nan 0.000 0.551 66 A N 0.685 123.538 122.820 0.056 0.000 1.940 66 A HA -0.088 4.227 4.320 -0.008 0.000 0.219 66 A C 2.094 179.754 177.584 0.126 0.000 1.176 66 A CA 1.933 54.006 52.037 0.060 0.000 0.631 66 A CB -1.176 17.831 19.000 0.011 0.000 0.814 66 A HN 0.954 nan 8.150 nan 0.000 0.446 67 E N 0.055 120.311 120.200 0.094 0.000 2.072 67 E HA -0.157 4.189 4.350 -0.008 0.000 0.191 67 E C 1.935 178.598 176.600 0.106 0.000 0.985 67 E CA 1.595 58.048 56.400 0.088 0.000 0.801 67 E CB -0.272 29.463 29.700 0.057 0.000 0.750 67 E HN 0.685 nan 8.360 nan 0.000 0.452 68 E N -1.271 118.997 120.200 0.114 0.000 2.152 68 E HA -0.138 4.207 4.350 -0.008 0.000 0.192 68 E C 1.719 178.404 176.600 0.141 0.000 0.983 68 E CA 0.537 57.001 56.400 0.106 0.000 0.818 68 E CB -0.181 29.574 29.700 0.091 0.000 0.758 68 E HN 0.324 nan 8.360 nan 0.000 0.467 69 F N 1.745 121.720 119.950 0.042 0.000 2.102 69 F HA -0.161 4.361 4.527 -0.008 0.000 0.298 69 F C 2.323 178.161 175.800 0.063 0.000 1.105 69 F CA 1.651 59.684 58.000 0.056 0.000 1.239 69 F CB 0.006 39.034 39.000 0.047 0.000 0.991 69 F HN -0.167 nan 8.300 nan 0.000 0.474 70 K N 0.267 120.823 120.400 0.259 0.000 2.057 70 K HA -0.203 4.112 4.320 -0.008 0.000 0.207 70 K C 2.018 178.650 176.600 0.054 0.000 1.049 70 K CA 1.875 58.254 56.287 0.153 0.000 0.931 70 K CB -0.214 32.371 32.500 0.143 0.000 0.714 70 K HN 0.358 nan 8.250 nan 0.000 0.440 71 E N 0.428 120.658 120.200 0.049 0.000 2.110 71 E HA -0.171 4.174 4.350 -0.008 0.000 0.193 71 E C 2.067 178.662 176.600 -0.007 0.000 0.988 71 E CA 0.999 57.411 56.400 0.020 0.000 0.804 71 E CB 0.002 29.719 29.700 0.028 0.000 0.745 71 E HN 0.310 nan 8.360 nan 0.000 0.458 72 L N 0.347 121.555 121.223 -0.025 0.000 2.093 72 L HA -0.126 4.209 4.340 -0.008 0.000 0.208 72 L C 2.545 179.381 176.870 -0.056 0.000 1.085 72 L CA 0.854 55.669 54.840 -0.041 0.000 0.755 72 L CB -0.355 41.667 42.059 -0.061 0.000 0.904 72 L HN 0.127 nan 8.230 nan 0.000 0.435 73 A N -0.099 122.663 122.820 -0.098 0.000 1.930 73 A HA -0.230 4.085 4.320 -0.008 0.000 0.217 73 A C 2.395 179.937 177.584 -0.070 0.000 1.175 73 A CA 1.737 53.731 52.037 -0.072 0.000 0.627 73 A CB -0.354 18.608 19.000 -0.064 0.000 0.815 73 A HN 0.314 nan 8.150 nan 0.000 0.443 74 K N -0.478 119.896 120.400 -0.044 0.000 2.062 74 K HA -0.080 4.235 4.320 -0.008 0.000 0.205 74 K C 2.261 178.828 176.600 -0.054 0.000 1.051 74 K CA 1.013 57.278 56.287 -0.037 0.000 0.941 74 K CB -0.184 32.307 32.500 -0.015 0.000 0.719 74 K HN 0.384 nan 8.250 nan 0.000 0.440 75 R N 0.650 121.119 120.500 -0.052 0.000 2.096 75 R HA -0.114 4.221 4.340 -0.008 0.000 0.235 75 R C 2.426 178.671 176.300 -0.093 0.000 1.127 75 R CA 1.215 57.282 56.100 -0.055 0.000 0.968 75 R CB -0.119 30.160 30.300 -0.034 0.000 0.861 75 R HN 0.138 nan 8.270 nan 0.000 0.440 76 K N 0.988 121.294 120.400 -0.157 0.000 2.057 76 K HA -0.171 4.145 4.320 -0.008 0.000 0.206 76 K C 1.595 178.050 176.600 -0.242 0.000 1.050 76 K CA 1.663 57.763 56.287 -0.311 0.000 0.935 76 K CB -0.200 31.878 32.500 -0.703 0.000 0.715 76 K HN 0.014 nan 8.250 nan 0.000 0.439 77 N N 1.441 120.040 118.700 -0.167 0.000 2.120 77 N HA -0.155 4.580 4.740 -0.008 0.000 0.188 77 N C 1.267 176.769 175.510 -0.014 0.000 1.024 77 N CA 1.876 54.887 53.050 -0.065 0.000 0.852 77 N CB -0.137 38.322 38.487 -0.046 0.000 1.003 77 N HN 0.181 nan 8.380 nan 0.000 0.424 78 D N -0.342 120.030 120.400 -0.047 0.000 2.144 78 D HA -0.099 4.536 4.640 -0.008 0.000 0.199 78 D C 1.431 177.701 176.300 -0.050 0.000 0.984 78 D CA 0.870 54.841 54.000 -0.047 0.000 0.834 78 D CB -0.547 40.224 40.800 -0.048 0.000 0.955 78 D HN 0.491 nan 8.370 nan 0.000 0.465 79 N N -0.562 118.105 118.700 -0.055 0.000 2.120 79 N HA -0.189 4.546 4.740 -0.008 0.000 0.188 79 N C 1.783 177.275 175.510 -0.030 0.000 1.024 79 N CA 0.493 53.511 53.050 -0.052 0.000 0.852 79 N CB -0.126 38.317 38.487 -0.074 0.000 1.003 79 N HN 0.133 nan 8.380 nan 0.000 0.424 80 Y N 2.098 122.306 120.300 -0.152 0.000 2.145 80 Y HA -0.182 4.363 4.550 -0.009 0.000 0.286 80 Y C 2.165 178.005 175.900 -0.100 0.000 1.145 80 Y CA 1.024 59.037 58.100 -0.145 0.000 1.148 80 Y CB -0.520 37.824 38.460 -0.194 0.000 0.981 80 Y HN -0.193 nan 8.280 nan 0.000 0.507 81 V N 0.666 120.484 119.914 -0.160 0.000 2.392 81 V HA -0.329 3.787 4.120 -0.008 0.000 0.249 81 V C 2.229 178.201 176.094 -0.203 0.000 1.059 81 V CA 2.373 64.536 62.300 -0.228 0.000 1.051 81 V CB -0.557 31.174 31.823 -0.153 0.000 0.658 81 V HN 0.357 nan 8.190 nan 0.000 0.455 82 K N -0.938 119.381 120.400 -0.135 0.000 2.103 82 K HA -0.084 4.232 4.320 -0.008 0.000 0.204 82 K C 2.187 178.744 176.600 -0.073 0.000 1.052 82 K CA 1.185 57.418 56.287 -0.090 0.000 0.945 82 K CB -0.217 32.246 32.500 -0.062 0.000 0.722 82 K HN 0.281 nan 8.250 nan 0.000 0.443 83 M N 0.934 120.482 119.600 -0.087 0.000 2.132 83 M HA -0.086 4.389 4.480 -0.008 0.000 0.263 83 M C 2.266 178.558 176.300 -0.013 0.000 1.065 83 M CA 1.468 56.770 55.300 0.005 0.000 1.122 83 M CB -0.815 31.827 32.600 0.070 0.000 1.365 83 M HN 0.215 nan 8.290 nan 0.000 0.411 84 I N -1.752 118.647 120.570 -0.285 0.000 3.334 84 I HA -0.145 4.021 4.170 -0.008 0.000 0.282 84 I C 1.633 177.641 176.117 -0.181 0.000 1.313 84 I CA 0.628 61.663 61.300 -0.441 0.000 1.396 84 I CB -0.564 37.074 38.000 -0.602 0.000 1.054 84 I HN 0.143 nan 8.210 nan 0.000 0.495 85 Q N 1.463 121.248 119.800 -0.026 0.000 2.291 85 Q HA -0.132 4.204 4.340 -0.008 0.000 0.205 85 Q C 1.150 177.134 176.000 -0.027 0.000 0.970 85 Q CA 1.243 57.081 55.803 0.059 0.000 0.876 85 Q CB -0.320 28.448 28.738 0.049 0.000 0.935 85 Q HN 0.640 nan 8.270 nan 0.000 0.455 86 D N -0.154 120.229 120.400 -0.028 0.000 2.355 86 D HA 0.004 4.640 4.640 -0.008 0.000 0.218 86 D C 0.219 176.507 176.300 -0.020 0.000 1.004 86 D CA 0.051 54.066 54.000 0.026 0.000 0.880 86 D CB 0.395 41.283 40.800 0.146 0.000 0.911 86 D HN -0.039 nan 8.370 nan 0.000 0.528 87 V N 1.438 121.212 119.914 -0.233 0.000 2.599 87 V HA 0.172 4.287 4.120 -0.008 0.000 0.300 87 V C 0.814 176.798 176.094 -0.184 0.000 1.034 87 V CA 0.148 62.265 62.300 -0.305 0.000 1.115 87 V CB 0.930 32.417 31.823 -0.559 0.000 0.934 87 V HN 0.208 nan 8.190 nan 0.000 0.485 88 S N 4.691 120.334 115.700 -0.094 0.000 2.732 88 S HA 0.589 5.055 4.470 -0.008 0.000 0.293 88 S C -2.461 172.114 174.600 -0.043 0.000 1.159 88 S CA -1.428 56.732 58.200 -0.067 0.000 0.847 88 S CB 2.043 65.232 63.200 -0.019 0.000 1.169 88 S HN 0.357 nan 8.310 nan 0.000 0.501 89 P HA 0.121 nan 4.420 nan 0.000 0.225 89 P C 1.182 178.497 177.300 0.026 0.000 1.148 89 P CA 1.415 64.515 63.100 -0.001 0.000 0.779 89 P CB -0.187 31.517 31.700 0.008 0.000 0.780 90 A N -0.534 122.306 122.820 0.034 0.000 2.119 90 A HA -0.151 4.164 4.320 -0.008 0.000 0.217 90 A C 1.861 179.498 177.584 0.089 0.000 1.153 90 A CA 1.292 53.363 52.037 0.057 0.000 0.692 90 A CB -0.884 18.147 19.000 0.053 0.000 0.799 90 A HN 0.132 nan 8.150 nan 0.000 0.458 91 D N -0.228 120.223 120.400 0.084 0.000 2.323 91 D HA 0.041 4.677 4.640 -0.008 0.000 0.209 91 D C 0.146 176.522 176.300 0.128 0.000 0.973 91 D CA 0.303 54.375 54.000 0.121 0.000 0.874 91 D CB 0.124 40.974 40.800 0.083 0.000 0.930 91 D HN 0.176 nan 8.370 nan 0.000 0.521 92 V N 2.078 122.050 119.914 0.097 0.000 2.540 92 V HA -0.100 4.015 4.120 -0.008 0.000 0.297 92 V C 0.498 176.743 176.094 0.252 0.000 1.024 92 V CA 0.043 62.411 62.300 0.114 0.000 1.105 92 V CB -0.353 31.512 31.823 0.071 0.000 0.938 92 V HN 0.110 nan 8.190 nan 0.000 0.482 93 Y N 5.188 125.537 120.300 0.082 0.000 2.578 93 Y HA 0.080 4.626 4.550 -0.007 0.000 0.339 93 Y C -1.521 174.427 175.900 0.079 0.000 1.231 93 Y CA -1.860 56.294 58.100 0.090 0.000 1.461 93 Y CB 0.704 39.239 38.460 0.125 0.000 1.323 93 Y HN 0.486 nan 8.280 nan 0.000 0.590 94 P HA -0.038 nan 4.420 nan 0.000 0.265 94 P C 0.531 177.893 177.300 0.102 0.000 1.193 94 P CA 1.636 64.779 63.100 0.071 0.000 0.765 94 P CB 0.463 32.157 31.700 -0.009 0.000 0.823 95 G N 2.862 111.711 108.800 0.082 0.000 2.267 95 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.257 95 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.257 95 G C 1.056 176.039 174.900 0.139 0.000 0.998 95 G CA 0.200 45.358 45.100 0.097 0.000 0.620 95 G HN 0.441 nan 8.290 nan 0.000 0.529 96 I N 0.415 121.089 120.570 0.174 0.000 2.179 96 I HA -0.064 4.101 4.170 -0.008 0.000 0.242 96 I C 2.733 178.861 176.117 0.019 0.000 1.088 96 I CA 1.918 63.321 61.300 0.171 0.000 1.357 96 I CB -1.162 36.965 38.000 0.212 0.000 1.051 96 I HN 0.353 nan 8.210 nan 0.000 0.409 97 L N 0.860 122.068 121.223 -0.026 0.000 2.046 97 L HA -0.228 4.107 4.340 -0.008 0.000 0.208 97 L C 2.534 179.290 176.870 -0.190 0.000 1.077 97 L CA 1.849 56.596 54.840 -0.156 0.000 0.747 97 L CB -0.818 41.186 42.059 -0.092 0.000 0.896 97 L HN 0.172 nan 8.230 nan 0.000 0.432 98 Q N -0.808 118.950 119.800 -0.071 0.000 2.119 98 Q HA -0.190 4.146 4.340 -0.008 0.000 0.201 98 Q C 2.062 178.042 176.000 -0.033 0.000 0.972 98 Q CA 1.956 57.731 55.803 -0.047 0.000 0.847 98 Q CB -0.532 28.206 28.738 0.000 0.000 0.903 98 Q HN 0.533 nan 8.270 nan 0.000 0.433 99 L N -0.550 120.680 121.223 0.012 0.000 2.056 99 L HA -0.062 4.273 4.340 -0.008 0.000 0.207 99 L C 1.876 178.749 176.870 0.005 0.000 1.078 99 L CA 1.597 56.479 54.840 0.070 0.000 0.749 99 L CB -0.491 41.677 42.059 0.181 0.000 0.901 99 L HN 0.336 nan 8.230 nan 0.000 0.433 100 L N -0.707 120.433 121.223 -0.140 0.000 2.083 100 L HA -0.226 4.110 4.340 -0.008 0.000 0.209 100 L C 2.593 179.291 176.870 -0.287 0.000 1.083 100 L CA 1.446 56.100 54.840 -0.311 0.000 0.752 100 L CB -0.591 41.095 42.059 -0.622 0.000 0.899 100 L HN 0.247 nan 8.230 nan 0.000 0.433 101 K N -0.208 119.998 120.400 -0.324 0.000 2.057 101 K HA -0.158 4.157 4.320 -0.008 0.000 0.206 101 K C 1.725 178.321 176.600 -0.007 0.000 1.050 101 K CA 1.461 57.680 56.287 -0.114 0.000 0.935 101 K CB -0.129 32.321 32.500 -0.085 0.000 0.715 101 K HN 0.238 nan 8.250 nan 0.000 0.439 102 D N 0.955 121.347 120.400 -0.013 0.000 2.144 102 D HA -0.104 4.532 4.640 -0.008 0.000 0.200 102 D C 1.925 178.237 176.300 0.020 0.000 0.978 102 D CA 0.906 54.916 54.000 0.016 0.000 0.833 102 D CB -0.103 40.717 40.800 0.033 0.000 0.961 102 D HN 0.105 nan 8.370 nan 0.000 0.470 103 L N 0.255 121.495 121.223 0.029 0.000 2.056 103 L HA -0.076 4.259 4.340 -0.008 0.000 0.207 103 L C 2.621 179.499 176.870 0.014 0.000 1.078 103 L CA 0.875 55.735 54.840 0.034 0.000 0.749 103 L CB -0.278 41.826 42.059 0.074 0.000 0.901 103 L HN -0.049 nan 8.230 nan 0.000 0.433 104 R N 0.323 120.843 120.500 0.033 0.000 2.081 104 R HA -0.173 4.162 4.340 -0.008 0.000 0.235 104 R C 2.536 178.854 176.300 0.030 0.000 1.131 104 R CA 1.816 57.946 56.100 0.050 0.000 0.960 104 R CB -0.170 30.213 30.300 0.138 0.000 0.856 104 R HN 0.453 nan 8.270 nan 0.000 0.436 105 S N -0.245 115.474 115.700 0.030 0.000 2.447 105 S HA -0.028 4.438 4.470 -0.008 0.000 0.233 105 S C 1.267 175.862 174.600 -0.008 0.000 1.006 105 S CA 0.862 59.071 58.200 0.016 0.000 0.957 105 S CB -0.139 63.073 63.200 0.021 0.000 0.773 105 S HN 0.397 nan 8.310 nan 0.000 0.507 106 N N 1.116 119.803 118.700 -0.022 0.000 2.268 106 N HA 0.124 4.859 4.740 -0.008 0.000 0.204 106 N C -0.548 174.918 175.510 -0.074 0.000 1.124 106 N CA -0.035 52.982 53.050 -0.055 0.000 0.838 106 N CB 0.165 38.604 38.487 -0.080 0.000 0.994 106 N HN 0.187 nan 8.380 nan 0.000 0.489 107 K N 0.546 120.918 120.400 -0.047 0.000 3.069 107 K HA -0.172 4.143 4.320 -0.008 0.000 0.267 107 K C -0.417 176.145 176.600 -0.064 0.000 1.082 107 K CA 0.633 56.892 56.287 -0.047 0.000 0.782 107 K CB -1.855 30.617 32.500 -0.046 0.000 1.230 107 K HN 0.383 nan 8.250 nan 0.000 0.488 108 I N 1.866 122.396 120.570 -0.067 0.000 2.331 108 I HA 0.093 4.258 4.170 -0.008 0.000 0.292 108 I C 0.936 177.047 176.117 -0.010 0.000 0.998 108 I CA -0.685 60.574 61.300 -0.070 0.000 1.267 108 I CB 0.964 38.906 38.000 -0.097 0.000 1.386 108 I HN -0.208 nan 8.210 nan 0.000 0.476 109 K N 6.908 127.310 120.400 0.002 0.000 2.382 109 K HA 0.390 4.705 4.320 -0.008 0.000 0.275 109 K C -0.481 176.143 176.600 0.040 0.000 1.009 109 K CA 0.058 56.357 56.287 0.020 0.000 0.970 109 K CB 0.916 33.434 32.500 0.031 0.000 0.934 109 K HN 0.499 nan 8.250 nan 0.000 0.479 110 I N 1.757 122.329 120.570 0.003 0.000 2.389 110 I HA 0.320 4.485 4.170 -0.008 0.000 0.288 110 I C -0.286 175.838 176.117 0.012 0.000 0.999 110 I CA -0.690 60.581 61.300 -0.048 0.000 1.129 110 I CB 1.890 39.675 38.000 -0.358 0.000 1.288 110 I HN 0.520 nan 8.210 nan 0.000 0.444 111 A N 6.193 129.128 122.820 0.190 0.000 2.401 111 A HA 0.792 5.107 4.320 -0.008 0.000 0.310 111 A C -1.353 176.520 177.584 0.480 0.000 1.075 111 A CA -0.569 51.649 52.037 0.302 0.000 0.746 111 A CB 1.688 20.806 19.000 0.197 0.000 1.277 111 A HN 0.611 nan 8.150 nan 0.000 0.425 112 L N 2.151 123.638 121.223 0.439 0.000 2.264 112 L HA 0.665 5.001 4.340 -0.008 0.000 0.289 112 L C 0.415 177.341 176.870 0.092 0.000 1.044 112 L CA 0.220 55.233 54.840 0.289 0.000 0.807 112 L CB 1.215 43.280 42.059 0.010 0.000 1.192 112 L HN 0.796 nan 8.230 nan 0.000 0.425 113 A N 3.865 126.702 122.820 0.028 0.000 3.056 113 A HA 0.618 4.934 4.320 -0.008 0.000 0.328 113 A C -0.138 177.301 177.584 -0.242 0.000 1.233 113 A CA -0.265 51.623 52.037 -0.248 0.000 0.965 113 A CB 0.039 18.670 19.000 -0.616 0.000 1.123 113 A HN 0.607 nan 8.150 nan 0.000 0.502 114 S N 0.081 115.706 115.700 -0.125 0.000 2.536 114 S HA 0.629 5.094 4.470 -0.008 0.000 0.298 114 S C 0.783 175.345 174.600 -0.063 0.000 1.083 114 S CA 0.225 58.380 58.200 -0.073 0.000 0.995 114 S CB 1.599 64.784 63.200 -0.025 0.000 1.058 114 S HN 1.125 nan 8.310 nan 0.000 0.488 115 A N 2.552 125.350 122.820 -0.037 0.000 2.278 115 A HA 0.351 4.666 4.320 -0.008 0.000 0.212 115 A C 0.951 178.538 177.584 0.004 0.000 1.213 115 A CA -0.003 52.021 52.037 -0.020 0.000 0.840 115 A CB -0.388 18.604 19.000 -0.012 0.000 0.866 115 A HN 0.703 nan 8.150 nan 0.000 0.489 116 S N 0.036 115.746 115.700 0.017 0.000 2.528 116 S HA 0.203 4.668 4.470 -0.008 0.000 0.277 116 S C 0.881 175.505 174.600 0.041 0.000 1.297 116 S CA -0.359 57.871 58.200 0.049 0.000 1.052 116 S CB 0.470 63.715 63.200 0.074 0.000 0.917 116 S HN 0.468 nan 8.310 nan 0.000 0.492 117 K N 3.388 123.822 120.400 0.056 0.000 2.459 117 K HA 0.132 4.448 4.320 -0.008 0.000 0.193 117 K C 0.442 177.077 176.600 0.057 0.000 1.030 117 K CA 0.267 56.580 56.287 0.043 0.000 1.026 117 K CB 0.046 32.568 32.500 0.037 0.000 0.809 117 K HN 0.525 nan 8.250 nan 0.000 0.504 118 N N 0.293 119.054 118.700 0.100 0.000 2.235 118 N HA 0.034 4.769 4.740 -0.008 0.000 0.231 118 N C 1.229 176.800 175.510 0.103 0.000 1.177 118 N CA 0.089 53.218 53.050 0.132 0.000 0.874 118 N CB 1.193 39.805 38.487 0.208 0.000 1.097 118 N HN 0.176 nan 8.380 nan 0.000 0.518 119 G N 2.959 111.781 108.800 0.037 0.000 2.545 119 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.217 119 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.217 119 G C -0.762 174.085 174.900 -0.087 0.000 1.218 119 G CA 0.922 45.998 45.100 -0.039 0.000 0.787 119 G HN 0.267 nan 8.290 nan 0.000 0.571 120 P HA -0.069 nan 4.420 nan 0.000 0.218 120 P C 1.553 178.837 177.300 -0.027 0.000 1.149 120 P CA 0.614 63.673 63.100 -0.069 0.000 0.817 120 P CB -0.098 31.588 31.700 -0.023 0.000 0.785 121 F N 0.165 120.048 119.950 -0.112 0.000 2.146 121 F HA -0.119 4.406 4.527 -0.003 0.000 0.298 121 F C 1.841 177.556 175.800 -0.141 0.000 1.096 121 F CA 1.389 59.320 58.000 -0.115 0.000 1.275 121 F CB -0.973 37.960 39.000 -0.111 0.000 1.008 121 F HN -0.249 nan 8.300 nan 0.000 0.480 122 L N -0.280 120.772 121.223 -0.285 0.000 2.093 122 L HA -0.211 4.125 4.340 -0.008 0.000 0.208 122 L C 2.450 179.109 176.870 -0.351 0.000 1.085 122 L CA 0.959 55.562 54.840 -0.395 0.000 0.755 122 L CB -0.667 41.256 42.059 -0.226 0.000 0.904 122 L HN 0.202 nan 8.230 nan 0.000 0.435 123 L N -0.585 120.460 121.223 -0.296 0.000 2.141 123 L HA -0.201 4.134 4.340 -0.008 0.000 0.209 123 L C 2.527 179.268 176.870 -0.215 0.000 1.094 123 L CA 1.147 55.816 54.840 -0.284 0.000 0.763 123 L CB -0.398 41.427 42.059 -0.391 0.000 0.908 123 L HN 0.336 nan 8.230 nan 0.000 0.437 124 E N -0.023 120.035 120.200 -0.236 0.000 2.072 124 E HA -0.173 4.172 4.350 -0.008 0.000 0.190 124 E C 2.368 178.817 176.600 -0.252 0.000 0.982 124 E CA 0.572 56.854 56.400 -0.196 0.000 0.803 124 E CB 0.228 29.837 29.700 -0.151 0.000 0.755 124 E HN 0.237 nan 8.360 nan 0.000 0.453 125 R N -0.117 120.127 120.500 -0.428 0.000 2.120 125 R HA -0.050 4.285 4.340 -0.008 0.000 0.234 125 R C 1.962 178.115 176.300 -0.247 0.000 1.123 125 R CA 1.070 56.918 56.100 -0.419 0.000 0.975 125 R CB -0.230 29.691 30.300 -0.632 0.000 0.866 125 R HN 0.364 nan 8.270 nan 0.000 0.446 126 M N 0.014 119.486 119.600 -0.213 0.000 2.561 126 M HA 0.030 4.505 4.480 -0.008 0.000 0.238 126 M C 0.021 176.293 176.300 -0.047 0.000 1.131 126 M CA -0.012 55.218 55.300 -0.118 0.000 1.046 126 M CB -0.073 32.459 32.600 -0.113 0.000 1.532 126 M HN 0.021 nan 8.290 nan 0.000 0.497 127 N N 0.761 119.428 118.700 -0.055 0.000 2.754 127 N HA -0.178 4.558 4.740 -0.008 0.000 0.248 127 N C -0.193 175.368 175.510 0.084 0.000 1.093 127 N CA 0.573 53.622 53.050 -0.002 0.000 0.699 127 N CB -1.286 37.209 38.487 0.014 0.000 1.016 127 N HN 0.468 nan 8.380 nan 0.000 0.552 128 L N -1.469 119.805 121.223 0.085 0.000 2.693 128 L HA 0.160 4.496 4.340 -0.008 0.000 0.235 128 L C 1.688 178.716 176.870 0.263 0.000 1.127 128 L CA 0.432 55.432 54.840 0.266 0.000 0.914 128 L CB -0.048 42.144 42.059 0.220 0.000 1.193 128 L HN 0.143 nan 8.230 nan 0.000 0.502 129 T N 0.459 115.054 114.554 0.068 0.000 2.737 129 T HA -0.190 4.155 4.350 -0.008 0.000 0.269 129 T C 1.925 176.651 174.700 0.043 0.000 1.040 129 T CA 1.741 63.866 62.100 0.041 0.000 1.142 129 T CB -0.354 68.498 68.868 -0.026 0.000 0.861 129 T HN 0.564 nan 8.240 nan 0.000 0.456 130 G N -0.525 108.211 108.800 -0.106 0.000 2.509 130 G HA2 -0.139 3.816 3.960 -0.008 0.000 0.218 130 G HA3 -0.139 3.816 3.960 -0.008 0.000 0.218 130 G C 1.039 175.746 174.900 -0.323 0.000 1.124 130 G CA 0.265 45.208 45.100 -0.262 0.000 0.776 130 G HN 0.569 nan 8.290 nan 0.000 0.547 131 Y N -1.110 119.226 120.300 0.060 0.000 2.490 131 Y HA 0.353 4.898 4.550 -0.008 0.000 0.285 131 Y C 0.503 176.307 175.900 -0.160 0.000 1.117 131 Y CA -0.707 57.360 58.100 -0.056 0.000 1.262 131 Y CB 0.206 38.593 38.460 -0.121 0.000 1.043 131 Y HN -0.018 nan 8.280 nan 0.000 0.553 132 F N 1.512 121.494 119.950 0.053 0.000 2.420 132 F HA 0.101 4.624 4.527 -0.006 0.000 0.352 132 F C 1.086 176.897 175.800 0.019 0.000 1.108 132 F CA -0.647 57.368 58.000 0.025 0.000 1.162 132 F CB 0.660 39.657 39.000 -0.005 0.000 1.118 132 F HN 0.080 nan 8.300 nan 0.000 0.510 133 D N 2.212 122.681 120.400 0.115 0.000 2.213 133 D HA 0.184 4.820 4.640 -0.008 0.000 0.205 133 D C 0.516 176.884 176.300 0.112 0.000 0.961 133 D CA 0.817 54.870 54.000 0.087 0.000 0.853 133 D CB 0.441 41.272 40.800 0.050 0.000 0.967 133 D HN 0.471 nan 8.370 nan 0.000 0.496 134 A N -0.196 122.723 122.820 0.165 0.000 2.586 134 A HA 0.556 4.871 4.320 -0.008 0.000 0.291 134 A C -1.760 175.925 177.584 0.168 0.000 1.062 134 A CA -0.618 51.501 52.037 0.138 0.000 0.666 134 A CB 0.886 19.946 19.000 0.101 0.000 1.281 134 A HN -0.035 nan 8.150 nan 0.000 0.421 135 I N 0.940 121.570 120.570 0.100 0.000 2.530 135 I HA 0.632 4.797 4.170 -0.008 0.000 0.297 135 I C 0.825 176.967 176.117 0.043 0.000 1.011 135 I CA -0.226 61.112 61.300 0.064 0.000 1.107 135 I CB 1.971 39.977 38.000 0.009 0.000 1.285 135 I HN 0.922 nan 8.210 nan 0.000 0.436 136 A N 3.070 125.901 122.820 0.018 0.000 2.511 136 A HA 0.132 4.447 4.320 -0.008 0.000 0.242 136 A C -0.098 177.485 177.584 -0.001 0.000 1.069 136 A CA -0.012 52.024 52.037 -0.002 0.000 0.763 136 A CB -0.134 18.832 19.000 -0.055 0.000 1.001 136 A HN 0.699 nan 8.150 nan 0.000 0.498 137 D N 2.846 123.253 120.400 0.011 0.000 2.339 137 D HA 0.273 4.908 4.640 -0.008 0.000 0.256 137 D C -1.634 174.668 176.300 0.003 0.000 1.214 137 D CA -1.804 52.204 54.000 0.013 0.000 0.877 137 D CB 1.072 41.888 40.800 0.027 0.000 1.111 137 D HN 0.157 nan 8.370 nan 0.000 0.478 138 P HA -0.055 nan 4.420 nan 0.000 0.222 138 P C 0.702 178.004 177.300 0.003 0.000 1.147 138 P CA 0.827 63.925 63.100 -0.003 0.000 0.790 138 P CB 0.257 31.956 31.700 -0.001 0.000 0.780 139 A N -0.224 122.602 122.820 0.009 0.000 2.167 139 A HA -0.098 4.218 4.320 -0.008 0.000 0.214 139 A C 1.691 179.285 177.584 0.017 0.000 1.151 139 A CA 1.026 53.070 52.037 0.013 0.000 0.735 139 A CB -0.666 18.343 19.000 0.015 0.000 0.802 139 A HN 0.199 nan 8.150 nan 0.000 0.467 140 E N -0.460 119.751 120.200 0.018 0.000 2.465 140 E HA 0.188 4.533 4.350 -0.008 0.000 0.195 140 E C -0.966 175.641 176.600 0.013 0.000 1.028 140 E CA -0.128 56.287 56.400 0.025 0.000 0.899 140 E CB 0.756 30.479 29.700 0.040 0.000 1.032 140 E HN 0.265 nan 8.360 nan 0.000 0.468 141 V N 1.475 121.392 119.914 0.005 0.000 2.304 141 V HA 0.265 4.380 4.120 -0.008 0.000 0.278 141 V C 0.659 176.757 176.094 0.007 0.000 1.018 141 V CA -0.146 62.153 62.300 -0.001 0.000 0.814 141 V CB 1.021 32.835 31.823 -0.016 0.000 1.021 141 V HN 0.181 nan 8.190 nan 0.000 0.440 142 A N 3.665 126.492 122.820 0.012 0.000 2.030 142 A HA 0.736 5.051 4.320 -0.008 0.000 0.215 142 A C 1.104 178.697 177.584 0.015 0.000 1.164 142 A CA 0.988 53.034 52.037 0.015 0.000 0.697 142 A CB 0.238 19.249 19.000 0.017 0.000 0.827 142 A HN 1.068 nan 8.150 nan 0.000 0.457 143 A N -0.486 122.344 122.820 0.016 0.000 2.539 143 A HA 0.647 4.962 4.320 -0.008 0.000 0.296 143 A C 0.160 177.756 177.584 0.020 0.000 1.073 143 A CA 0.122 52.170 52.037 0.019 0.000 0.700 143 A CB 0.747 19.760 19.000 0.022 0.000 1.296 143 A HN 0.748 nan 8.150 nan 0.000 0.405 144 S N 0.723 116.437 115.700 0.022 0.000 2.671 144 S HA 0.526 4.991 4.470 -0.008 0.000 0.272 144 S C -0.014 174.613 174.600 0.044 0.000 1.174 144 S CA -0.610 57.605 58.200 0.025 0.000 1.004 144 S CB 0.162 63.375 63.200 0.022 0.000 1.077 144 S HN 0.641 nan 8.310 nan 0.000 0.553 145 K N 2.137 122.572 120.400 0.059 0.000 2.448 145 K HA 0.142 4.457 4.320 -0.008 0.000 0.278 145 K C -1.422 175.215 176.600 0.061 0.000 1.009 145 K CA -1.026 55.314 56.287 0.089 0.000 0.995 145 K CB 0.062 32.637 32.500 0.124 0.000 0.917 145 K HN 0.511 nan 8.250 nan 0.000 0.481 146 P HA -0.110 nan 4.420 nan 0.000 0.236 146 P C -0.268 177.071 177.300 0.065 0.000 1.172 146 P CA 0.485 63.620 63.100 0.059 0.000 0.759 146 P CB 0.171 31.892 31.700 0.035 0.000 0.843 147 A N 2.589 125.446 122.820 0.063 0.000 2.477 147 A HA 0.227 4.542 4.320 -0.008 0.000 0.246 147 A C -0.847 176.794 177.584 0.094 0.000 1.078 147 A CA -1.081 50.992 52.037 0.060 0.000 0.770 147 A CB -0.202 18.825 19.000 0.045 0.000 1.011 147 A HN 0.078 nan 8.150 nan 0.000 0.494 148 P HA -0.122 nan 4.420 nan 0.000 0.230 148 P C 0.226 177.599 177.300 0.121 0.000 1.158 148 P CA 0.993 64.171 63.100 0.130 0.000 0.769 148 P CB 0.094 31.840 31.700 0.077 0.000 0.807 149 D N 0.696 121.133 120.400 0.062 0.000 2.248 149 D HA -0.233 4.402 4.640 -0.008 0.000 0.189 149 D C 1.817 178.106 176.300 -0.020 0.000 1.011 149 D CA 1.221 55.232 54.000 0.018 0.000 0.868 149 D CB -1.122 39.686 40.800 0.013 0.000 0.931 149 D HN 0.175 nan 8.370 nan 0.000 0.449 150 I N -0.728 119.812 120.570 -0.050 0.000 2.286 150 I HA -0.207 3.959 4.170 -0.008 0.000 0.248 150 I C 1.740 177.670 176.117 -0.311 0.000 1.115 150 I CA 1.251 62.433 61.300 -0.196 0.000 1.392 150 I CB -0.127 37.704 38.000 -0.282 0.000 1.065 150 I HN -0.045 nan 8.210 nan 0.000 0.418 151 F N -0.197 119.742 119.950 -0.019 0.000 2.293 151 F HA 0.000 4.523 4.527 -0.006 0.000 0.297 151 F C 2.243 177.997 175.800 -0.078 0.000 1.089 151 F CA 0.992 58.975 58.000 -0.027 0.000 1.377 151 F CB -0.408 38.580 39.000 -0.019 0.000 1.051 151 F HN -0.026 nan 8.300 nan 0.000 0.511 152 I N -0.225 120.352 120.570 0.012 0.000 2.252 152 I HA -0.272 3.894 4.170 -0.008 0.000 0.245 152 I C 2.631 178.521 176.117 -0.378 0.000 1.102 152 I CA 1.152 62.319 61.300 -0.223 0.000 1.385 152 I CB -0.670 37.209 38.000 -0.201 0.000 1.064 152 I HN 0.090 nan 8.210 nan 0.000 0.414 153 A N 0.767 123.484 122.820 -0.172 0.000 1.898 153 A HA -0.121 4.195 4.320 -0.008 0.000 0.216 153 A C 2.544 180.116 177.584 -0.019 0.000 1.181 153 A CA 1.735 53.726 52.037 -0.076 0.000 0.620 153 A CB -0.766 18.209 19.000 -0.042 0.000 0.819 153 A HN 0.417 nan 8.150 nan 0.000 0.442 154 A N -0.093 122.705 122.820 -0.037 0.000 1.902 154 A HA 0.165 4.480 4.320 -0.008 0.000 0.217 154 A C 2.506 180.136 177.584 0.077 0.000 1.181 154 A CA 2.096 54.145 52.037 0.021 0.000 0.623 154 A CB -1.003 17.995 19.000 -0.004 0.000 0.818 154 A HN 1.021 nan 8.150 nan 0.000 0.443 155 A N -0.844 122.016 122.820 0.067 0.000 1.898 155 A HA -0.176 4.139 4.320 -0.008 0.000 0.216 155 A C 1.946 179.647 177.584 0.195 0.000 1.181 155 A CA 1.587 53.692 52.037 0.114 0.000 0.620 155 A CB -1.036 18.023 19.000 0.098 0.000 0.819 155 A HN 0.761 nan 8.150 nan 0.000 0.442 156 H N -0.884 118.222 119.070 0.061 0.000 2.421 156 H HA -0.007 4.544 4.556 -0.008 0.000 0.298 156 H C 2.429 177.783 175.328 0.043 0.000 1.087 156 H CA 0.536 56.613 56.048 0.048 0.000 1.330 156 H CB 0.050 29.838 29.762 0.043 0.000 1.388 156 H HN 0.574 nan 8.280 nan 0.000 0.526 157 A N 0.990 123.914 122.820 0.173 0.000 2.019 157 A HA -0.104 4.211 4.320 -0.008 0.000 0.219 157 A C 2.243 179.883 177.584 0.094 0.000 1.164 157 A CA 1.552 53.655 52.037 0.111 0.000 0.644 157 A CB -0.447 18.608 19.000 0.091 0.000 0.805 157 A HN 0.334 nan 8.150 nan 0.000 0.449 158 V N -4.315 115.660 119.914 0.102 0.000 3.542 158 V HA 0.560 4.675 4.120 -0.008 0.000 0.296 158 V C 1.166 177.301 176.094 0.068 0.000 1.364 158 V CA 0.430 62.779 62.300 0.081 0.000 1.118 158 V CB -0.826 31.046 31.823 0.082 0.000 0.972 158 V HN 1.391 nan 8.190 nan 0.000 0.430 159 G N 0.576 109.422 108.800 0.076 0.000 2.147 159 G HA2 -0.146 3.809 3.960 -0.008 0.000 0.244 159 G HA3 -0.146 3.809 3.960 -0.008 0.000 0.244 159 G C 0.057 174.992 174.900 0.059 0.000 1.005 159 G CA 0.621 45.752 45.100 0.052 0.000 0.713 159 G HN 1.830 nan 8.290 nan 0.000 0.515 160 V N -3.405 116.569 119.914 0.100 0.000 3.074 160 V HA 0.997 5.112 4.120 -0.008 0.000 0.314 160 V C 0.415 176.616 176.094 0.179 0.000 1.117 160 V CA -0.624 61.740 62.300 0.107 0.000 1.014 160 V CB 1.806 33.681 31.823 0.086 0.000 1.057 160 V HN 1.760 nan 8.190 nan 0.000 0.438 161 A N 2.264 125.178 122.820 0.156 0.000 2.316 161 A HA 0.755 5.071 4.320 -0.008 0.000 0.284 161 A C -1.549 176.136 177.584 0.168 0.000 1.115 161 A CA -1.545 50.608 52.037 0.195 0.000 0.812 161 A CB 0.536 19.622 19.000 0.142 0.000 1.064 161 A HN 0.796 nan 8.150 nan 0.000 0.489 162 P HA -0.194 nan 4.420 nan 0.000 0.217 162 P C 1.604 178.982 177.300 0.131 0.000 1.148 162 P CA 2.093 65.259 63.100 0.110 0.000 0.828 162 P CB 0.065 31.807 31.700 0.071 0.000 0.783 163 S N -0.729 115.055 115.700 0.141 0.000 2.500 163 S HA -0.141 4.324 4.470 -0.008 0.000 0.239 163 S C 1.347 176.129 174.600 0.304 0.000 0.989 163 S CA 0.953 59.257 58.200 0.173 0.000 0.951 163 S CB -0.996 62.281 63.200 0.127 0.000 0.759 163 S HN 0.318 nan 8.310 nan 0.000 0.523 164 E N 0.896 121.244 120.200 0.246 0.000 2.465 164 E HA 0.272 4.617 4.350 -0.008 0.000 0.195 164 E C -0.391 176.257 176.600 0.081 0.000 1.028 164 E CA -0.233 56.304 56.400 0.227 0.000 0.899 164 E CB 0.572 30.349 29.700 0.128 0.000 1.032 164 E HN 0.397 nan 8.360 nan 0.000 0.468 165 S N 0.380 116.157 115.700 0.129 0.000 2.634 165 S HA 0.539 5.004 4.470 -0.008 0.000 0.296 165 S C -0.333 174.268 174.600 0.001 0.000 1.104 165 S CA -0.680 57.526 58.200 0.010 0.000 0.920 165 S CB 1.809 65.040 63.200 0.051 0.000 1.111 165 S HN 0.049 nan 8.310 nan 0.000 0.493 166 I N 1.258 121.713 120.570 -0.191 0.000 2.441 166 I HA 0.578 4.743 4.170 -0.008 0.000 0.295 166 I C 0.357 176.333 176.117 -0.236 0.000 0.994 166 I CA -0.483 60.665 61.300 -0.254 0.000 1.144 166 I CB 1.870 39.522 38.000 -0.579 0.000 1.314 166 I HN 0.748 nan 8.210 nan 0.000 0.445 167 G N 6.739 115.403 108.800 -0.227 0.000 2.461 167 G HA2 0.701 4.656 3.960 -0.008 0.000 0.323 167 G HA3 0.701 4.656 3.960 -0.008 0.000 0.323 167 G C -1.061 173.679 174.900 -0.266 0.000 1.229 167 G CA -0.493 44.468 45.100 -0.232 0.000 0.941 167 G HN 0.412 nan 8.290 nan 0.000 0.477 168 L N 2.084 123.160 121.223 -0.245 0.000 2.305 168 L HA 0.627 4.962 4.340 -0.008 0.000 0.284 168 L C -0.284 176.606 176.870 0.033 0.000 1.013 168 L CA -0.706 53.993 54.840 -0.234 0.000 0.819 168 L CB 1.763 43.448 42.059 -0.622 0.000 1.227 168 L HN 0.356 nan 8.230 nan 0.000 0.417 169 E N 1.828 122.095 120.200 0.111 0.000 2.413 169 E HA 0.177 4.523 4.350 -0.008 0.000 0.277 169 E C -0.826 175.882 176.600 0.179 0.000 0.958 169 E CA -0.295 56.203 56.400 0.163 0.000 0.779 169 E CB 2.846 32.604 29.700 0.098 0.000 1.278 169 E HN 0.709 nan 8.360 nan 0.000 0.456 170 D N -1.136 119.364 120.400 0.166 0.000 2.441 170 D HA -0.004 4.632 4.640 -0.008 0.000 0.210 170 D C 0.331 176.687 176.300 0.093 0.000 1.102 170 D CA 0.011 54.093 54.000 0.138 0.000 0.840 170 D CB 0.439 41.337 40.800 0.163 0.000 0.990 170 D HN 0.169 nan 8.370 nan 0.000 0.505 171 S N -0.570 115.184 115.700 0.090 0.000 2.578 171 S HA 0.207 4.672 4.470 -0.008 0.000 0.301 171 S C 0.982 175.610 174.600 0.046 0.000 1.091 171 S CA -0.678 57.560 58.200 0.064 0.000 1.032 171 S CB 2.980 66.222 63.200 0.070 0.000 1.064 171 S HN -0.024 nan 8.310 nan 0.000 0.508 172 Q N 1.290 121.108 119.800 0.029 0.000 2.084 172 Q HA -0.128 4.208 4.340 -0.008 0.000 0.202 172 Q C 2.079 178.090 176.000 0.018 0.000 0.978 172 Q CA 1.847 57.659 55.803 0.016 0.000 0.844 172 Q CB -0.687 28.056 28.738 0.009 0.000 0.898 172 Q HN 0.971 nan 8.270 nan 0.000 0.426 173 A N 0.177 123.015 122.820 0.031 0.000 1.930 173 A HA -0.069 4.246 4.320 -0.008 0.000 0.217 173 A C 2.242 179.864 177.584 0.064 0.000 1.175 173 A CA 1.581 53.643 52.037 0.041 0.000 0.627 173 A CB -0.936 18.091 19.000 0.045 0.000 0.815 173 A HN 0.556 nan 8.150 nan 0.000 0.443 174 G N -0.282 108.569 108.800 0.085 0.000 2.421 174 G HA2 -0.062 3.893 3.960 -0.008 0.000 0.217 174 G HA3 -0.062 3.893 3.960 -0.008 0.000 0.217 174 G C 1.364 176.254 174.900 -0.016 0.000 1.143 174 G CA 0.923 46.103 45.100 0.135 0.000 0.784 174 G HN 0.347 nan 8.290 nan 0.000 0.541 175 I N 0.748 121.297 120.570 -0.035 0.000 2.252 175 I HA -0.124 4.041 4.170 -0.008 0.000 0.245 175 I C 2.667 178.722 176.117 -0.104 0.000 1.102 175 I CA 1.183 62.427 61.300 -0.093 0.000 1.385 175 I CB -0.884 37.090 38.000 -0.043 0.000 1.064 175 I HN 0.223 nan 8.210 nan 0.000 0.414 176 Q N 1.280 121.051 119.800 -0.049 0.000 2.167 176 Q HA -0.071 4.265 4.340 -0.008 0.000 0.202 176 Q C 2.200 178.178 176.000 -0.036 0.000 0.970 176 Q CA 2.013 57.795 55.803 -0.035 0.000 0.855 176 Q CB -0.259 28.475 28.738 -0.006 0.000 0.911 176 Q HN 0.452 nan 8.270 nan 0.000 0.438 177 A N -0.095 122.714 122.820 -0.019 0.000 1.930 177 A HA -0.095 4.220 4.320 -0.008 0.000 0.217 177 A C 2.064 179.590 177.584 -0.096 0.000 1.175 177 A CA 1.350 53.414 52.037 0.044 0.000 0.627 177 A CB -0.592 18.557 19.000 0.250 0.000 0.815 177 A HN 0.451 nan 8.150 nan 0.000 0.443 178 I N -0.597 119.729 120.570 -0.407 0.000 2.252 178 I HA -0.241 3.925 4.170 -0.008 0.000 0.245 178 I C 2.432 178.411 176.117 -0.229 0.000 1.102 178 I CA 1.434 62.402 61.300 -0.554 0.000 1.385 178 I CB -0.291 37.290 38.000 -0.697 0.000 1.064 178 I HN 0.240 nan 8.210 nan 0.000 0.414 179 K N 0.693 120.996 120.400 -0.162 0.000 2.032 179 K HA -0.200 4.115 4.320 -0.008 0.000 0.209 179 K C 1.537 178.103 176.600 -0.055 0.000 1.048 179 K CA 1.699 57.930 56.287 -0.093 0.000 0.927 179 K CB -0.189 32.268 32.500 -0.072 0.000 0.712 179 K HN 0.257 nan 8.250 nan 0.000 0.441 180 D N -0.183 120.193 120.400 -0.039 0.000 2.348 180 D HA -0.072 4.564 4.640 -0.008 0.000 0.216 180 D C 1.841 178.144 176.300 0.006 0.000 0.970 180 D CA 0.925 54.920 54.000 -0.009 0.000 0.889 180 D CB 0.098 40.901 40.800 0.005 0.000 0.912 180 D HN 0.208 nan 8.370 nan 0.000 0.524 181 S N -1.055 114.646 115.700 0.002 0.000 2.446 181 S HA 0.182 4.647 4.470 -0.008 0.000 0.225 181 S C 1.833 176.447 174.600 0.023 0.000 1.016 181 S CA 1.031 59.248 58.200 0.027 0.000 0.943 181 S CB 0.515 63.756 63.200 0.068 0.000 0.786 181 S HN 0.266 nan 8.310 nan 0.000 0.508 182 G N 0.670 109.473 108.800 0.004 0.000 2.231 182 G HA2 0.020 3.976 3.960 -0.008 0.000 0.206 182 G HA3 0.020 3.976 3.960 -0.008 0.000 0.206 182 G C 0.253 175.168 174.900 0.026 0.000 0.996 182 G CA -0.082 45.028 45.100 0.016 0.000 0.645 182 G HN 1.155 nan 8.290 nan 0.000 0.498 183 A N 0.018 122.845 122.820 0.013 0.000 2.313 183 A HA 0.754 5.070 4.320 -0.008 0.000 0.261 183 A C 0.189 177.764 177.584 -0.015 0.000 1.090 183 A CA 0.064 52.119 52.037 0.030 0.000 0.807 183 A CB 0.802 19.799 19.000 -0.005 0.000 1.055 183 A HN 1.381 nan 8.150 nan 0.000 0.492 184 L N 3.077 124.327 121.223 0.044 0.000 2.281 184 L HA 0.456 4.792 4.340 -0.008 0.000 0.285 184 L C -2.117 174.701 176.870 -0.086 0.000 1.074 184 L CA -1.591 53.242 54.840 -0.011 0.000 0.817 184 L CB 1.083 43.185 42.059 0.072 0.000 1.168 184 L HN 0.435 nan 8.230 nan 0.000 0.434 185 P HA 0.338 nan 4.420 nan 0.000 0.290 185 P C -1.095 176.167 177.300 -0.063 0.000 1.276 185 P CA -0.241 62.782 63.100 -0.130 0.000 0.808 185 P CB 1.420 33.037 31.700 -0.138 0.000 0.966 186 I N 2.217 122.768 120.570 -0.032 0.000 2.476 186 I HA 0.362 4.527 4.170 -0.008 0.000 0.281 186 I C 0.818 177.050 176.117 0.192 0.000 1.040 186 I CA -0.582 60.778 61.300 0.100 0.000 1.094 186 I CB 1.906 40.005 38.000 0.166 0.000 1.219 186 I HN 0.332 nan 8.210 nan 0.000 0.450 187 G N 4.261 113.150 108.800 0.149 0.000 2.504 187 G HA2 0.519 4.474 3.960 -0.008 0.000 0.288 187 G HA3 0.519 4.474 3.960 -0.008 0.000 0.288 187 G C -1.023 173.955 174.900 0.129 0.000 1.182 187 G CA -0.412 44.774 45.100 0.144 0.000 0.894 187 G HN 0.351 nan 8.290 nan 0.000 0.521 188 V N 0.975 120.951 119.914 0.103 0.000 2.483 188 V HA 0.895 5.010 4.120 -0.008 0.000 0.297 188 V C 0.299 176.390 176.094 -0.004 0.000 1.027 188 V CA 0.991 63.275 62.300 -0.027 0.000 0.855 188 V CB 0.915 32.691 31.823 -0.078 0.000 0.995 188 V HN 1.894 nan 8.190 nan 0.000 0.424 189 G N 6.376 115.143 108.800 -0.054 0.000 2.352 189 G HA2 0.159 4.114 3.960 -0.008 0.000 0.283 189 G HA3 0.159 4.114 3.960 -0.008 0.000 0.283 189 G C -1.262 173.606 174.900 -0.052 0.000 1.308 189 G CA -1.031 44.048 45.100 -0.035 0.000 0.892 189 G HN 0.798 nan 8.290 nan 0.000 0.504 190 R N 0.444 120.922 120.500 -0.037 0.000 2.441 190 R HA 0.359 4.695 4.340 -0.008 0.000 0.284 190 R C -1.766 174.515 176.300 -0.032 0.000 1.070 190 R CA -1.271 54.806 56.100 -0.039 0.000 1.047 190 R CB 1.293 31.575 30.300 -0.031 0.000 1.016 190 R HN 0.179 nan 8.270 nan 0.000 0.477 191 P HA -0.092 nan 4.420 nan 0.000 0.226 191 P C 0.078 177.366 177.300 -0.020 0.000 1.153 191 P CA 0.993 64.078 63.100 -0.026 0.000 0.777 191 P CB 0.337 32.020 31.700 -0.029 0.000 0.794 192 E N -0.718 119.470 120.200 -0.020 0.000 2.274 192 E HA -0.112 4.234 4.350 -0.008 0.000 0.194 192 E C 1.182 177.773 176.600 -0.015 0.000 0.996 192 E CA 0.898 57.287 56.400 -0.017 0.000 0.840 192 E CB -0.313 29.376 29.700 -0.018 0.000 0.772 192 E HN 0.319 nan 8.360 nan 0.000 0.491 193 D N -0.462 119.929 120.400 -0.014 0.000 2.338 193 D HA 0.074 4.710 4.640 -0.008 0.000 0.208 193 D C 1.703 177.999 176.300 -0.005 0.000 0.997 193 D CA 0.512 54.507 54.000 -0.009 0.000 0.880 193 D CB 0.417 41.213 40.800 -0.007 0.000 0.980 193 D HN 0.172 nan 8.370 nan 0.000 0.509 194 L N -0.303 120.916 121.223 -0.006 0.000 2.425 194 L HA 0.336 4.671 4.340 -0.008 0.000 0.215 194 L C 0.992 177.858 176.870 -0.007 0.000 1.065 194 L CA 0.308 55.146 54.840 -0.004 0.000 0.842 194 L CB 0.224 42.283 42.059 0.001 0.000 1.033 194 L HN 0.032 nan 8.230 nan 0.000 0.474 195 G N 0.484 109.278 108.800 -0.010 0.000 2.629 195 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.686 195 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.686 195 G C -0.354 174.539 174.900 -0.012 0.000 1.232 195 G CA -0.123 44.970 45.100 -0.011 0.000 0.803 195 G HN 0.120 nan 8.290 nan 0.000 0.638 196 D N -0.211 120.181 120.400 -0.012 0.000 2.123 196 D HA -0.072 4.564 4.640 -0.008 0.000 0.200 196 D C 2.379 178.671 176.300 -0.012 0.000 0.976 196 D CA 1.733 55.726 54.000 -0.012 0.000 0.831 196 D CB 0.055 40.848 40.800 -0.012 0.000 0.974 196 D HN 0.583 nan 8.370 nan 0.000 0.469 197 D N 0.760 121.151 120.400 -0.016 0.000 2.203 197 D HA -0.195 4.440 4.640 -0.008 0.000 0.199 197 D C 1.117 177.403 176.300 -0.023 0.000 0.997 197 D CA 0.835 54.823 54.000 -0.020 0.000 0.863 197 D CB -0.466 40.321 40.800 -0.023 0.000 0.928 197 D HN 0.355 nan 8.370 nan 0.000 0.458 198 I N -1.318 119.241 120.570 -0.018 0.000 2.947 198 I HA 0.401 4.566 4.170 -0.008 0.000 0.314 198 I C -0.139 175.979 176.117 0.002 0.000 1.028 198 I CA -1.302 59.988 61.300 -0.017 0.000 1.077 198 I CB 1.393 39.379 38.000 -0.023 0.000 1.274 198 I HN -0.316 nan 8.210 nan 0.000 0.485 199 V N 4.590 124.513 119.914 0.015 0.000 2.470 199 V HA 0.266 4.381 4.120 -0.008 0.000 0.276 199 V C 0.468 176.614 176.094 0.087 0.000 1.040 199 V CA 0.091 62.428 62.300 0.061 0.000 1.008 199 V CB 0.338 32.205 31.823 0.072 0.000 0.990 199 V HN 0.480 nan 8.190 nan 0.000 0.477 200 I N 5.630 126.240 120.570 0.067 0.000 2.569 200 I HA 0.619 4.785 4.170 -0.008 0.000 0.296 200 I C -0.335 175.759 176.117 -0.039 0.000 1.028 200 I CA -0.965 60.349 61.300 0.024 0.000 1.082 200 I CB 2.214 40.206 38.000 -0.013 0.000 1.264 200 I HN 0.481 nan 8.210 nan 0.000 0.429 201 V N 2.560 122.396 119.914 -0.130 0.000 2.628 201 V HA 0.510 4.626 4.120 -0.008 0.000 0.306 201 V C -2.439 173.433 176.094 -0.370 0.000 1.045 201 V CA -1.779 60.309 62.300 -0.353 0.000 0.905 201 V CB 1.527 33.074 31.823 -0.460 0.000 0.997 201 V HN 0.491 nan 8.190 nan 0.000 0.436 202 P HA -0.024 nan 4.420 nan 0.000 0.215 202 P C -0.271 176.897 177.300 -0.220 0.000 1.153 202 P CA 1.754 64.674 63.100 -0.300 0.000 0.853 202 P CB 0.045 31.563 31.700 -0.303 0.000 0.788 203 D N -5.470 114.796 120.400 -0.224 0.000 2.626 203 D HA 0.168 4.804 4.640 -0.008 0.000 0.278 203 D C 0.604 176.788 176.300 -0.193 0.000 1.211 203 D CA -0.606 53.305 54.000 -0.149 0.000 0.903 203 D CB -0.155 40.591 40.800 -0.089 0.000 1.408 203 D HN -0.216 nan 8.370 nan 0.000 0.454 204 T N -2.634 111.826 114.554 -0.157 0.000 3.007 204 T HA -0.145 4.200 4.350 -0.008 0.000 0.270 204 T C 1.716 176.421 174.700 0.009 0.000 1.107 204 T CA 1.215 63.255 62.100 -0.100 0.000 1.118 204 T CB -0.734 68.268 68.868 0.224 0.000 0.889 204 T HN 0.468 nan 8.240 nan 0.000 0.506 205 S N 1.005 116.695 115.700 -0.017 0.000 2.474 205 S HA -0.140 4.325 4.470 -0.008 0.000 0.235 205 S C 1.572 176.094 174.600 -0.130 0.000 0.997 205 S CA 0.762 58.927 58.200 -0.059 0.000 0.949 205 S CB -0.787 62.334 63.200 -0.131 0.000 0.766 205 S HN 0.731 nan 8.310 nan 0.000 0.517 206 H N -0.557 118.405 119.070 -0.180 0.000 2.548 206 H HA 0.260 4.811 4.556 -0.008 0.000 0.268 206 H C -0.179 175.087 175.328 -0.104 0.000 0.975 206 H CA 0.354 56.244 56.048 -0.262 0.000 1.195 206 H CB -0.235 29.253 29.762 -0.456 0.000 1.397 206 H HN 0.540 nan 8.280 nan 0.000 0.572 207 Y N 2.450 122.808 120.300 0.096 0.000 2.570 207 Y HA 0.067 4.613 4.550 -0.008 0.000 0.336 207 Y C 0.594 176.582 175.900 0.147 0.000 1.284 207 Y CA -0.786 57.406 58.100 0.153 0.000 1.761 207 Y CB -0.262 38.289 38.460 0.152 0.000 1.724 207 Y HN 0.116 nan 8.280 nan 0.000 0.455 208 T N -1.904 112.845 114.554 0.326 0.000 2.945 208 T HA 0.190 4.535 4.350 -0.008 0.000 0.286 208 T C 0.678 175.527 174.700 0.249 0.000 1.025 208 T CA -1.003 61.236 62.100 0.231 0.000 1.039 208 T CB 1.853 70.824 68.868 0.172 0.000 1.068 208 T HN 0.397 nan 8.240 nan 0.000 0.497 209 L N 0.674 122.009 121.223 0.187 0.000 2.131 209 L HA 0.072 4.407 4.340 -0.008 0.000 0.210 209 L C 2.528 179.519 176.870 0.201 0.000 1.092 209 L CA 1.906 56.861 54.840 0.192 0.000 0.759 209 L CB -1.010 41.129 42.059 0.133 0.000 0.903 209 L HN 0.983 nan 8.230 nan 0.000 0.435 210 E N -1.315 118.994 120.200 0.181 0.000 2.077 210 E HA -0.296 4.049 4.350 -0.008 0.000 0.193 210 E C 2.106 178.841 176.600 0.224 0.000 0.989 210 E CA 1.496 58.000 56.400 0.172 0.000 0.800 210 E CB -0.315 29.475 29.700 0.149 0.000 0.746 210 E HN 0.523 nan 8.360 nan 0.000 0.452 211 F N 1.117 121.138 119.950 0.119 0.000 2.163 211 F HA -0.065 4.458 4.527 -0.008 0.000 0.297 211 F C 1.880 177.759 175.800 0.133 0.000 1.094 211 F CA 1.013 59.087 58.000 0.125 0.000 1.290 211 F CB -0.069 39.014 39.000 0.139 0.000 1.017 211 F HN 0.001 nan 8.300 nan 0.000 0.483 212 L N -0.050 121.258 121.223 0.141 0.000 2.083 212 L HA -0.230 4.105 4.340 -0.008 0.000 0.209 212 L C 2.384 179.313 176.870 0.099 0.000 1.083 212 L CA 1.536 56.369 54.840 -0.012 0.000 0.752 212 L CB -0.915 41.118 42.059 -0.043 0.000 0.899 212 L HN 0.123 nan 8.230 nan 0.000 0.433 213 K N 0.212 120.773 120.400 0.268 0.000 2.057 213 K HA -0.172 4.143 4.320 -0.008 0.000 0.206 213 K C 2.002 178.720 176.600 0.196 0.000 1.050 213 K CA 1.302 57.788 56.287 0.331 0.000 0.935 213 K CB -0.028 32.589 32.500 0.195 0.000 0.715 213 K HN 0.370 nan 8.250 nan 0.000 0.439 214 E N 0.335 120.567 120.200 0.053 0.000 2.051 214 E HA -0.165 4.180 4.350 -0.008 0.000 0.192 214 E C 2.044 178.587 176.600 -0.096 0.000 0.991 214 E CA 1.224 57.610 56.400 -0.024 0.000 0.799 214 E CB 0.004 29.669 29.700 -0.058 0.000 0.748 214 E HN 0.014 nan 8.360 nan 0.000 0.449 215 V N 1.181 120.941 119.914 -0.258 0.000 2.343 215 V HA -0.242 3.874 4.120 -0.008 0.000 0.247 215 V C 1.933 177.987 176.094 -0.067 0.000 1.051 215 V CA 1.541 63.687 62.300 -0.256 0.000 1.036 215 V CB -0.598 30.965 31.823 -0.433 0.000 0.654 215 V HN 0.534 nan 8.190 nan 0.000 0.451 216 W N 0.409 121.631 121.300 -0.130 0.000 2.355 216 W HA -0.163 4.493 4.660 -0.008 0.000 0.309 216 W C 2.097 178.613 176.519 -0.006 0.000 1.206 216 W CA 1.621 58.944 57.345 -0.038 0.000 1.284 216 W CB -0.271 29.267 29.460 0.130 0.000 1.145 216 W HN 0.236 nan 8.180 nan 0.000 0.502 217 L N 0.544 121.852 121.223 0.143 0.000 2.201 217 L HA -0.229 4.107 4.340 -0.008 0.000 0.212 217 L C 2.598 179.431 176.870 -0.061 0.000 1.105 217 L CA 1.255 56.118 54.840 0.039 0.000 0.775 217 L CB -0.721 41.399 42.059 0.102 0.000 0.913 217 L HN 0.050 nan 8.230 nan 0.000 0.440 218 Q N -0.213 119.543 119.800 -0.074 0.000 2.187 218 Q HA -0.147 4.189 4.340 -0.008 0.000 0.199 218 Q C 1.558 177.481 176.000 -0.128 0.000 0.957 218 Q CA 1.014 56.765 55.803 -0.086 0.000 0.857 218 Q CB 0.161 28.851 28.738 -0.079 0.000 0.929 218 Q HN 0.193 nan 8.270 nan 0.000 0.453 219 K N 0.265 120.548 120.400 -0.195 0.000 2.476 219 K HA 0.040 4.355 4.320 -0.008 0.000 0.196 219 K C 0.598 177.017 176.600 -0.301 0.000 1.025 219 K CA 0.251 56.395 56.287 -0.239 0.000 1.138 219 K CB 0.467 32.807 32.500 -0.266 0.000 0.860 219 K HN 0.110 nan 8.250 nan 0.000 0.515 220 Q N -0.073 119.560 119.800 -0.278 0.000 2.204 220 Q HA 0.097 4.433 4.340 -0.008 0.000 0.209 220 Q C -0.037 175.876 176.000 -0.144 0.000 0.861 220 Q CA 0.022 55.675 55.803 -0.251 0.000 0.971 220 Q CB 0.608 29.197 28.738 -0.248 0.000 1.095 220 Q HN 0.070 nan 8.270 nan 0.000 0.486 221 K N 0.000 120.326 120.400 -0.124 0.000 2.780 221 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 221 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 221 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543