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 2bkr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPVVLSYMD SLLRQSDVSL LDPPSWLNDH IIGFAFEYFA NSQFHDSSDH DATA SEQUENCE VSFISPEVTQ FIKCTSNPAE IAMFLEPLDL PNKRVVFLAI NDNSNQAAGG DATA SEQUENCE SHWSLLVYLQ DKNSFFHYDS HSRSNSVHAK QVAEKLEAFL GRKGDKLAFV DATA SEQUENCE EEKAPAQQNS YDCGMYVICN TEALCQNFFR QQTESLLQLL TPAYITKKRG DATA SEQUENCE EWKDLIATLA KK 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 D N 1.745 122.140 120.400 -0.007 0.000 2.443 2 D HA 0.699 5.333 4.640 -0.010 0.000 0.281 2 D C -2.774 173.517 176.300 -0.015 0.000 1.210 2 D CA -1.160 52.835 54.000 -0.009 0.000 0.875 2 D CB 0.915 41.715 40.800 -0.000 0.000 1.125 2 D HN 0.485 nan 8.370 nan 0.000 0.503 3 P HA 0.139 nan 4.420 nan 0.000 0.274 3 P C -0.215 177.064 177.300 -0.035 0.000 1.231 3 P CA -0.598 62.487 63.100 -0.025 0.000 0.790 3 P CB 0.877 32.562 31.700 -0.024 0.000 0.951 4 V N 2.586 122.477 119.914 -0.037 0.000 2.655 4 V HA -0.035 4.079 4.120 -0.010 0.000 0.300 4 V C 1.458 177.519 176.094 -0.055 0.000 1.044 4 V CA 0.450 62.720 62.300 -0.050 0.000 1.095 4 V CB 0.976 32.773 31.823 -0.042 0.000 0.952 4 V HN 0.380 nan 8.190 nan 0.000 0.485 5 V N 4.662 124.530 119.914 -0.076 0.000 2.806 5 V HA 0.294 4.408 4.120 -0.010 0.000 0.239 5 V C 0.120 176.158 176.094 -0.095 0.000 1.113 5 V CA 0.481 62.730 62.300 -0.086 0.000 1.137 5 V CB 0.616 32.375 31.823 -0.107 0.000 0.865 5 V HN 0.608 nan 8.190 nan 0.000 0.482 6 L N -0.288 120.864 121.223 -0.118 0.000 2.436 6 L HA 0.664 4.998 4.340 -0.010 0.000 0.268 6 L C -0.629 176.210 176.870 -0.051 0.000 0.974 6 L CA -0.059 54.720 54.840 -0.101 0.000 0.826 6 L CB 2.089 44.022 42.059 -0.211 0.000 1.291 6 L HN -0.005 nan 8.230 nan 0.000 0.406 7 S N 4.382 120.092 115.700 0.016 0.000 2.448 7 S HA 0.552 5.016 4.470 -0.010 0.000 0.320 7 S C -1.537 173.157 174.600 0.156 0.000 1.071 7 S CA -0.247 57.986 58.200 0.055 0.000 1.113 7 S CB 0.198 63.411 63.200 0.022 0.000 0.972 7 S HN 0.579 nan 8.310 nan 0.000 0.465 8 Y N 8.136 128.478 120.300 0.069 0.000 2.349 8 Y HA 0.403 4.947 4.550 -0.010 0.000 0.324 8 Y C 0.457 176.434 175.900 0.128 0.000 1.005 8 Y CA -0.770 57.415 58.100 0.141 0.000 1.240 8 Y CB 0.351 38.999 38.460 0.313 0.000 1.117 8 Y HN 0.817 nan 8.280 nan 0.000 0.463 9 M N 1.275 120.698 119.600 -0.294 0.000 7.319 9 M HA -0.396 4.078 4.480 -0.010 0.000 0.312 9 M C 0.469 176.750 176.300 -0.032 0.000 0.480 9 M CA 2.085 57.253 55.300 -0.220 0.000 1.311 9 M CB -1.406 31.002 32.600 -0.321 0.000 0.421 9 M HN 0.669 nan 8.290 nan 0.000 0.740 10 D N 0.992 121.409 120.400 0.028 0.000 2.349 10 D HA 0.154 4.788 4.640 -0.010 0.000 0.224 10 D C 0.202 176.572 176.300 0.117 0.000 1.029 10 D CA 0.438 54.482 54.000 0.073 0.000 0.879 10 D CB 0.073 40.925 40.800 0.088 0.000 0.906 10 D HN 0.339 nan 8.370 nan 0.000 0.528 11 S N 0.564 116.372 115.700 0.180 0.000 2.578 11 S HA 0.505 4.969 4.470 -0.010 0.000 0.283 11 S C -0.235 174.429 174.600 0.106 0.000 1.195 11 S CA -0.707 57.610 58.200 0.194 0.000 1.050 11 S CB 2.096 65.521 63.200 0.376 0.000 1.012 11 S HN 0.090 nan 8.310 nan 0.000 0.511 12 L N 3.316 124.525 121.223 -0.024 0.000 2.406 12 L HA 0.591 4.925 4.340 -0.010 0.000 0.272 12 L C -1.726 175.003 176.870 -0.235 0.000 0.980 12 L CA -0.357 54.421 54.840 -0.104 0.000 0.831 12 L CB 1.006 43.000 42.059 -0.109 0.000 1.253 12 L HN 0.629 nan 8.230 nan 0.000 0.406 13 L N 5.461 126.572 121.223 -0.187 0.000 2.333 13 L HA 0.638 4.972 4.340 -0.010 0.000 0.280 13 L C -0.021 176.758 176.870 -0.152 0.000 1.004 13 L CA -0.694 54.023 54.840 -0.205 0.000 0.820 13 L CB 1.760 43.666 42.059 -0.253 0.000 1.247 13 L HN 0.651 nan 8.230 nan 0.000 0.416 14 R N 0.724 121.153 120.500 -0.119 0.000 2.797 14 R HA 0.261 4.595 4.340 -0.010 0.000 0.251 14 R C 0.460 176.727 176.300 -0.055 0.000 1.107 14 R CA -0.862 55.194 56.100 -0.073 0.000 1.084 14 R CB 0.918 31.190 30.300 -0.047 0.000 1.205 14 R HN 0.404 nan 8.270 nan 0.000 0.515 15 Q N 0.979 120.754 119.800 -0.042 0.000 2.096 15 Q HA -0.170 4.164 4.340 -0.010 0.000 0.204 15 Q C 1.678 177.665 176.000 -0.022 0.000 0.982 15 Q CA 2.596 58.377 55.803 -0.037 0.000 0.850 15 Q CB -0.240 28.480 28.738 -0.030 0.000 0.901 15 Q HN 0.715 nan 8.270 nan 0.000 0.422 16 S N -0.205 115.491 115.700 -0.006 0.000 2.382 16 S HA -0.173 4.290 4.470 -0.010 0.000 0.228 16 S C 1.480 176.095 174.600 0.025 0.000 1.027 16 S CA 1.296 59.502 58.200 0.011 0.000 0.991 16 S CB -0.469 62.746 63.200 0.024 0.000 0.823 16 S HN 0.429 nan 8.310 nan 0.000 0.469 17 D N 1.692 122.112 120.400 0.034 0.000 2.097 17 D HA -0.036 4.598 4.640 -0.010 0.000 0.197 17 D C 2.220 178.521 176.300 0.002 0.000 0.984 17 D CA 1.311 55.340 54.000 0.048 0.000 0.826 17 D CB -0.491 40.343 40.800 0.057 0.000 0.973 17 D HN 0.367 nan 8.370 nan 0.000 0.460 18 V N 1.301 121.194 119.914 -0.036 0.000 2.490 18 V HA -0.183 3.931 4.120 -0.010 0.000 0.250 18 V C 2.518 178.595 176.094 -0.027 0.000 1.061 18 V CA 1.348 63.616 62.300 -0.054 0.000 1.064 18 V CB -0.536 31.237 31.823 -0.083 0.000 0.670 18 V HN 0.102 nan 8.190 nan 0.000 0.461 19 S N 0.189 115.879 115.700 -0.018 0.000 2.419 19 S HA -0.086 4.378 4.470 -0.010 0.000 0.235 19 S C 1.770 176.371 174.600 0.002 0.000 1.019 19 S CA 1.256 59.450 58.200 -0.011 0.000 0.982 19 S CB -0.365 62.828 63.200 -0.011 0.000 0.789 19 S HN 0.531 nan 8.310 nan 0.000 0.490 20 L N 0.716 121.950 121.223 0.017 0.000 2.465 20 L HA 0.035 4.369 4.340 -0.010 0.000 0.224 20 L C 1.726 178.623 176.870 0.046 0.000 1.145 20 L CA 0.544 55.411 54.840 0.044 0.000 0.834 20 L CB -0.454 41.650 42.059 0.076 0.000 0.944 20 L HN 0.295 nan 8.230 nan 0.000 0.451 21 L N -0.775 120.462 121.223 0.023 0.000 2.465 21 L HA -0.043 4.291 4.340 -0.010 0.000 0.224 21 L C 0.103 176.992 176.870 0.032 0.000 1.145 21 L CA 0.276 55.133 54.840 0.029 0.000 0.834 21 L CB -0.227 41.846 42.059 0.024 0.000 0.944 21 L HN 0.181 nan 8.230 nan 0.000 0.451 22 D N 1.662 122.070 120.400 0.013 0.000 2.325 22 D HA 0.172 4.806 4.640 -0.010 0.000 0.251 22 D C -2.059 174.226 176.300 -0.025 0.000 1.196 22 D CA -1.582 52.417 54.000 -0.002 0.000 0.866 22 D CB 0.818 41.607 40.800 -0.017 0.000 1.101 22 D HN -0.007 nan 8.370 nan 0.000 0.476 23 P HA 0.140 nan 4.420 nan 0.000 0.272 23 P C -2.051 175.087 177.300 -0.270 0.000 1.223 23 P CA -1.133 61.865 63.100 -0.171 0.000 0.784 23 P CB 0.308 32.017 31.700 0.015 0.000 0.923 24 P HA 0.127 nan 4.420 nan 0.000 0.254 24 P C -0.047 176.970 177.300 -0.471 0.000 1.494 24 P CA -0.074 62.332 63.100 -1.156 0.000 0.961 24 P CB 0.167 31.356 31.700 -0.852 0.000 1.493 25 S N 0.514 116.120 115.700 -0.156 0.000 2.573 25 S HA 0.103 4.567 4.470 -0.010 0.000 0.277 25 S C -0.156 174.648 174.600 0.340 0.000 1.346 25 S CA -0.024 58.208 58.200 0.052 0.000 1.034 25 S CB 0.167 63.383 63.200 0.027 0.000 0.879 25 S HN 0.156 nan 8.310 nan 0.000 0.528 26 W N 2.396 123.748 121.300 0.087 0.000 2.315 26 W HA 0.423 5.076 4.660 -0.011 0.000 0.316 26 W C -0.096 176.517 176.519 0.158 0.000 1.211 26 W CA -1.290 56.154 57.345 0.167 0.000 1.201 26 W CB -0.245 29.310 29.460 0.159 0.000 1.184 26 W HN 0.405 nan 8.180 nan 0.000 0.544 27 L N 4.852 126.294 121.223 0.364 0.000 2.461 27 L HA 0.079 4.413 4.340 -0.010 0.000 0.272 27 L C 0.818 177.921 176.870 0.389 0.000 1.197 27 L CA -0.351 54.621 54.840 0.221 0.000 0.836 27 L CB -0.010 42.032 42.059 -0.028 0.000 1.105 27 L HN 0.467 nan 8.230 nan 0.000 0.477 28 N N 0.491 119.330 118.700 0.232 0.000 2.530 28 N HA 0.105 4.839 4.740 -0.010 0.000 0.283 28 N C 0.172 175.772 175.510 0.150 0.000 1.238 28 N CA -0.660 52.563 53.050 0.288 0.000 0.971 28 N CB 0.417 38.994 38.487 0.149 0.000 1.195 28 N HN 0.555 nan 8.380 nan 0.000 0.583 29 D N -0.966 119.552 120.400 0.198 0.000 2.144 29 D HA -0.203 4.431 4.640 -0.010 0.000 0.199 29 D C 1.333 177.626 176.300 -0.012 0.000 0.984 29 D CA 1.630 55.665 54.000 0.058 0.000 0.834 29 D CB -0.973 39.913 40.800 0.143 0.000 0.955 29 D HN 0.738 nan 8.370 nan 0.000 0.465 30 H N -0.159 118.929 119.070 0.030 0.000 2.353 30 H HA -0.078 4.473 4.556 -0.010 0.000 0.298 30 H C 1.925 177.238 175.328 -0.025 0.000 1.103 30 H CA 0.917 56.974 56.048 0.015 0.000 1.293 30 H CB 0.163 29.939 29.762 0.024 0.000 1.372 30 H HN 0.081 nan 8.280 nan 0.000 0.501 31 I N 0.669 121.268 120.570 0.048 0.000 2.163 31 I HA -0.223 3.941 4.170 -0.010 0.000 0.240 31 I C 2.425 178.410 176.117 -0.219 0.000 1.081 31 I CA 1.317 62.579 61.300 -0.063 0.000 1.353 31 I CB -0.882 37.053 38.000 -0.108 0.000 1.054 31 I HN 0.306 nan 8.210 nan 0.000 0.407 32 I N 0.864 121.189 120.570 -0.408 0.000 2.226 32 I HA -0.213 3.951 4.170 -0.010 0.000 0.245 32 I C 2.706 178.485 176.117 -0.563 0.000 1.100 32 I CA 1.486 62.393 61.300 -0.654 0.000 1.374 32 I CB -0.932 36.477 38.000 -0.985 0.000 1.057 32 I HN 0.235 nan 8.210 nan 0.000 0.413 33 G N 1.035 109.654 108.800 -0.301 0.000 2.446 33 G HA2 -0.340 3.614 3.960 -0.010 0.000 0.217 33 G HA3 -0.340 3.614 3.960 -0.010 0.000 0.217 33 G C 1.599 176.507 174.900 0.014 0.000 1.168 33 G CA 0.822 45.874 45.100 -0.079 0.000 0.771 33 G HN 0.366 nan 8.290 nan 0.000 0.551 34 F N 2.605 122.499 119.950 -0.093 0.000 2.095 34 F HA 0.004 4.525 4.527 -0.010 0.000 0.298 34 F C 2.770 178.480 175.800 -0.149 0.000 1.104 34 F CA 1.464 59.426 58.000 -0.063 0.000 1.232 34 F CB -0.564 38.378 39.000 -0.097 0.000 0.987 34 F HN 0.237 nan 8.300 nan 0.000 0.475 35 A N 0.249 122.678 122.820 -0.651 0.000 1.908 35 A HA -0.180 4.134 4.320 -0.010 0.000 0.218 35 A C 2.148 179.190 177.584 -0.903 0.000 1.181 35 A CA 1.773 53.163 52.037 -1.078 0.000 0.627 35 A CB -1.479 16.732 19.000 -1.316 0.000 0.818 35 A HN 0.434 nan 8.150 nan 0.000 0.445 36 F N -0.131 119.450 119.950 -0.616 0.000 2.134 36 F HA -0.084 4.436 4.527 -0.011 0.000 0.299 36 F C 2.341 177.957 175.800 -0.305 0.000 1.097 36 F CA 1.464 59.268 58.000 -0.326 0.000 1.264 36 F CB -1.071 37.950 39.000 0.036 0.000 1.001 36 F HN 0.319 nan 8.300 nan 0.000 0.479 37 E N -0.633 119.574 120.200 0.012 0.000 2.058 37 E HA -0.286 4.058 4.350 -0.010 0.000 0.194 37 E C 2.179 178.825 176.600 0.077 0.000 0.997 37 E CA 1.465 57.919 56.400 0.090 0.000 0.801 37 E CB -0.660 29.175 29.700 0.224 0.000 0.746 37 E HN 0.423 nan 8.360 nan 0.000 0.450 38 Y N -0.425 119.651 120.300 -0.374 0.000 2.181 38 Y HA -0.212 4.332 4.550 -0.010 0.000 0.288 38 Y C 1.670 177.448 175.900 -0.202 0.000 1.146 38 Y CA 1.627 59.472 58.100 -0.425 0.000 1.164 38 Y CB -0.306 37.621 38.460 -0.888 0.000 0.982 38 Y HN 0.064 nan 8.280 nan 0.000 0.515 39 F N -0.151 119.647 119.950 -0.255 0.000 2.102 39 F HA -0.165 4.355 4.527 -0.011 0.000 0.298 39 F C 2.645 178.235 175.800 -0.350 0.000 1.105 39 F CA 1.073 58.844 58.000 -0.382 0.000 1.239 39 F CB -1.583 36.873 39.000 -0.907 0.000 0.991 39 F HN 0.129 nan 8.300 nan 0.000 0.474 40 A N -0.146 122.551 122.820 -0.204 0.000 1.930 40 A HA -0.138 4.176 4.320 -0.010 0.000 0.217 40 A C 2.010 179.700 177.584 0.177 0.000 1.175 40 A CA 1.805 53.925 52.037 0.137 0.000 0.627 40 A CB -0.536 18.603 19.000 0.232 0.000 0.815 40 A HN 0.394 nan 8.150 nan 0.000 0.443 41 N N -1.797 116.930 118.700 0.045 0.000 2.294 41 N HA 0.046 4.780 4.740 -0.010 0.000 0.186 41 N C 1.438 176.851 175.510 -0.162 0.000 1.107 41 N CA 1.059 54.082 53.050 -0.045 0.000 0.884 41 N CB 0.736 39.171 38.487 -0.086 0.000 1.030 41 N HN 0.475 nan 8.380 nan 0.000 0.482 42 S N 0.054 115.601 115.700 -0.255 0.000 3.334 42 S HA 0.084 4.547 4.470 -0.010 0.000 0.224 42 S C 1.577 175.915 174.600 -0.436 0.000 0.959 42 S CA -0.044 57.919 58.200 -0.395 0.000 0.815 42 S CB -0.038 62.756 63.200 -0.677 0.000 0.861 42 S HN 0.057 nan 8.310 nan 0.000 0.596 43 Q N -0.762 118.627 119.800 -0.685 0.000 2.079 43 Q HA 0.042 4.376 4.340 -0.010 0.000 0.200 43 Q C -0.152 175.357 176.000 -0.819 0.000 0.974 43 Q CA 1.459 56.821 55.803 -0.735 0.000 0.840 43 Q CB 0.011 28.288 28.738 -0.769 0.000 0.898 43 Q HN 0.598 nan 8.270 nan 0.000 0.430 44 F N -1.251 118.692 119.950 -0.011 0.000 2.908 44 F HA 0.191 4.712 4.527 -0.010 0.000 0.328 44 F C 0.708 176.524 175.800 0.027 0.000 1.211 44 F CA -0.438 57.575 58.000 0.021 0.000 1.291 44 F CB 0.212 39.254 39.000 0.071 0.000 0.962 44 F HN 0.135 nan 8.300 nan 0.000 0.505 45 H N 1.236 120.312 119.070 0.011 0.000 2.462 45 H HA -0.107 4.443 4.556 -0.010 0.000 0.292 45 H C 1.829 177.159 175.328 0.003 0.000 1.049 45 H CA 2.085 58.137 56.048 0.007 0.000 1.334 45 H CB 0.102 29.841 29.762 -0.038 0.000 1.404 45 H HN 0.272 nan 8.280 nan 0.000 0.544 46 D N -0.941 119.411 120.400 -0.079 0.000 2.310 46 D HA -0.068 4.566 4.640 -0.010 0.000 0.212 46 D C 1.234 177.459 176.300 -0.124 0.000 0.965 46 D CA 0.812 54.740 54.000 -0.119 0.000 0.879 46 D CB -0.364 40.428 40.800 -0.013 0.000 0.921 46 D HN 0.282 nan 8.370 nan 0.000 0.510 47 S N -0.125 115.501 115.700 -0.123 0.000 2.577 47 S HA -0.003 4.461 4.470 -0.010 0.000 0.219 47 S C 1.795 176.242 174.600 -0.254 0.000 0.962 47 S CA 0.257 58.319 58.200 -0.230 0.000 0.921 47 S CB 0.136 63.012 63.200 -0.540 0.000 0.789 47 S HN 0.452 nan 8.310 nan 0.000 0.497 48 S N 1.788 117.358 115.700 -0.217 0.000 2.442 48 S HA -0.128 4.336 4.470 -0.010 0.000 0.236 48 S C 1.097 175.580 174.600 -0.195 0.000 1.007 48 S CA 0.962 59.074 58.200 -0.148 0.000 0.965 48 S CB -0.308 62.812 63.200 -0.133 0.000 0.773 48 S HN 0.276 nan 8.310 nan 0.000 0.504 49 D N 0.933 121.119 120.400 -0.356 0.000 2.269 49 D HA -0.006 4.628 4.640 -0.010 0.000 0.208 49 D C 1.297 177.325 176.300 -0.454 0.000 0.963 49 D CA 0.961 54.685 54.000 -0.461 0.000 0.864 49 D CB -0.132 40.256 40.800 -0.687 0.000 0.936 49 D HN 0.588 nan 8.370 nan 0.000 0.505 50 H N -1.584 117.445 119.070 -0.068 0.000 3.046 50 H HA 0.323 4.872 4.556 -0.010 0.000 0.262 50 H C -0.018 175.296 175.328 -0.024 0.000 1.044 50 H CA -0.046 55.985 56.048 -0.028 0.000 1.209 50 H CB 1.118 30.891 29.762 0.018 0.000 1.507 50 H HN -0.091 nan 8.280 nan 0.000 0.507 51 V N 0.884 120.774 119.914 -0.039 0.000 2.789 51 V HA 0.567 4.681 4.120 -0.010 0.000 0.311 51 V C -0.888 175.132 176.094 -0.124 0.000 1.073 51 V CA -0.444 61.802 62.300 -0.089 0.000 0.921 51 V CB 2.435 34.131 31.823 -0.211 0.000 1.009 51 V HN 0.157 nan 8.190 nan 0.000 0.426 52 S N 5.520 121.127 115.700 -0.155 0.000 2.526 52 S HA 0.745 5.209 4.470 -0.010 0.000 0.293 52 S C -1.249 173.244 174.600 -0.179 0.000 1.092 52 S CA -0.253 57.911 58.200 -0.060 0.000 0.980 52 S CB 1.490 64.731 63.200 0.068 0.000 1.048 52 S HN 0.543 nan 8.310 nan 0.000 0.483 53 F N 2.661 122.705 119.950 0.158 0.000 2.375 53 F HA 0.483 5.003 4.527 -0.010 0.000 0.361 53 F C -0.126 175.831 175.800 0.262 0.000 1.117 53 F CA -0.866 57.161 58.000 0.044 0.000 1.037 53 F CB 0.828 39.734 39.000 -0.156 0.000 1.192 53 F HN 0.266 nan 8.300 nan 0.000 0.452 54 I N 3.141 124.021 120.570 0.515 0.000 2.315 54 I HA 0.164 4.328 4.170 -0.010 0.000 0.291 54 I C 0.601 177.093 176.117 0.625 0.000 1.006 54 I CA -0.545 61.054 61.300 0.498 0.000 1.265 54 I CB 1.009 39.259 38.000 0.416 0.000 1.387 54 I HN 0.587 nan 8.210 nan 0.000 0.475 55 S N 7.421 123.408 115.700 0.478 0.000 2.569 55 S HA 0.151 4.615 4.470 -0.010 0.000 0.274 55 S C -1.716 173.041 174.600 0.261 0.000 1.353 55 S CA -0.675 57.727 58.200 0.337 0.000 1.023 55 S CB 0.315 63.667 63.200 0.254 0.000 0.876 55 S HN 0.425 nan 8.310 nan 0.000 0.540 56 P HA -0.146 nan 4.420 nan 0.000 0.216 56 P C 1.184 178.634 177.300 0.251 0.000 1.157 56 P CA 1.633 64.864 63.100 0.218 0.000 0.880 56 P CB -0.045 31.763 31.700 0.181 0.000 0.791 57 E N -0.889 119.434 120.200 0.206 0.000 2.058 57 E HA -0.131 4.213 4.350 -0.010 0.000 0.194 57 E C 2.008 178.730 176.600 0.204 0.000 0.997 57 E CA 1.125 57.633 56.400 0.181 0.000 0.801 57 E CB -1.249 28.540 29.700 0.149 0.000 0.746 57 E HN 0.035 nan 8.360 nan 0.000 0.450 58 V N 0.818 120.878 119.914 0.243 0.000 2.427 58 V HA -0.236 3.878 4.120 -0.010 0.000 0.248 58 V C 2.126 178.427 176.094 0.346 0.000 1.051 58 V CA 2.072 64.553 62.300 0.302 0.000 1.048 58 V CB -0.738 31.304 31.823 0.366 0.000 0.666 58 V HN 0.348 nan 8.190 nan 0.000 0.456 59 T N -0.497 114.244 114.554 0.311 0.000 2.720 59 T HA -0.294 4.050 4.350 -0.010 0.000 0.268 59 T C 1.949 176.779 174.700 0.218 0.000 1.037 59 T CA 1.998 64.269 62.100 0.285 0.000 1.144 59 T CB -0.227 68.830 68.868 0.314 0.000 0.864 59 T HN 0.442 nan 8.240 nan 0.000 0.444 60 Q N 0.420 120.341 119.800 0.202 0.000 2.124 60 Q HA -0.050 4.284 4.340 -0.010 0.000 0.202 60 Q C 1.864 177.927 176.000 0.105 0.000 0.977 60 Q CA 1.376 57.257 55.803 0.130 0.000 0.850 60 Q CB -0.669 28.137 28.738 0.113 0.000 0.901 60 Q HN 0.593 nan 8.270 nan 0.000 0.429 61 F N 0.074 120.018 119.950 -0.009 0.000 2.126 61 F HA -0.191 4.332 4.527 -0.007 0.000 0.299 61 F C 1.586 177.350 175.800 -0.061 0.000 1.096 61 F CA 1.609 59.557 58.000 -0.086 0.000 1.255 61 F CB -0.239 38.632 39.000 -0.217 0.000 0.997 61 F HN 0.134 nan 8.300 nan 0.000 0.479 62 I N 0.427 120.943 120.570 -0.090 0.000 2.179 62 I HA -0.314 3.849 4.170 -0.010 0.000 0.242 62 I C 2.594 178.598 176.117 -0.189 0.000 1.088 62 I CA 1.716 62.903 61.300 -0.189 0.000 1.357 62 I CB -0.655 37.383 38.000 0.063 0.000 1.051 62 I HN 0.127 nan 8.210 nan 0.000 0.409 63 K N 0.383 120.742 120.400 -0.069 0.000 2.074 63 K HA -0.210 4.104 4.320 -0.010 0.000 0.209 63 K C 1.914 178.455 176.600 -0.098 0.000 1.048 63 K CA 1.904 58.162 56.287 -0.049 0.000 0.926 63 K CB -0.077 32.437 32.500 0.024 0.000 0.713 63 K HN 0.398 nan 8.250 nan 0.000 0.444 64 C N 0.458 119.678 119.300 -0.135 0.000 2.791 64 C HA 0.187 4.641 4.460 -0.010 0.000 0.270 64 C C 0.466 175.341 174.990 -0.191 0.000 1.257 64 C CA -0.450 58.493 59.018 -0.125 0.000 1.699 64 C CB -0.115 27.577 27.740 -0.079 0.000 1.904 64 C HN 0.304 nan 8.230 nan 0.000 0.603 65 T N 1.260 115.620 114.554 -0.324 0.000 2.767 65 T HA 0.218 4.562 4.350 -0.010 0.000 0.288 65 T C 1.166 175.723 174.700 -0.238 0.000 0.963 65 T CA 0.101 61.986 62.100 -0.357 0.000 1.019 65 T CB 1.425 69.848 68.868 -0.743 0.000 0.923 65 T HN 0.526 nan 8.240 nan 0.000 0.468 66 S N 2.689 118.296 115.700 -0.155 0.000 2.425 66 S HA 0.014 4.478 4.470 -0.010 0.000 0.225 66 S C 0.949 175.494 174.600 -0.091 0.000 1.024 66 S CA -0.117 58.018 58.200 -0.108 0.000 0.951 66 S CB -0.202 62.953 63.200 -0.076 0.000 0.796 66 S HN 0.576 nan 8.310 nan 0.000 0.498 67 N N 3.720 122.369 118.700 -0.085 0.000 2.420 67 N HA 0.227 4.961 4.740 -0.010 0.000 0.262 67 N C -1.754 173.724 175.510 -0.053 0.000 1.144 67 N CA -1.943 51.077 53.050 -0.050 0.000 0.952 67 N CB 1.386 39.859 38.487 -0.024 0.000 1.081 67 N HN 0.102 nan 8.380 nan 0.000 0.480 68 P HA -0.048 nan 4.420 nan 0.000 0.221 68 P C 0.787 178.090 177.300 0.005 0.000 1.150 68 P CA 0.736 63.825 63.100 -0.019 0.000 0.800 68 P CB 0.193 31.900 31.700 0.011 0.000 0.787 69 A N 0.744 123.578 122.820 0.023 0.000 1.902 69 A HA -0.211 4.103 4.320 -0.010 0.000 0.217 69 A C 2.402 180.018 177.584 0.053 0.000 1.181 69 A CA 1.744 53.808 52.037 0.045 0.000 0.623 69 A CB -1.345 17.683 19.000 0.046 0.000 0.818 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 E N -0.168 120.064 120.200 0.054 0.000 2.072 70 E HA -0.148 4.196 4.350 -0.010 0.000 0.191 70 E C 1.898 178.616 176.600 0.196 0.000 0.985 70 E CA 1.122 57.593 56.400 0.120 0.000 0.801 70 E CB -0.216 29.541 29.700 0.096 0.000 0.750 70 E HN 0.657 nan 8.360 nan 0.000 0.452 71 I N 1.097 121.704 120.570 0.060 0.000 2.163 71 I HA -0.289 3.875 4.170 -0.010 0.000 0.243 71 I C 2.645 178.708 176.117 -0.091 0.000 1.085 71 I CA 1.147 62.474 61.300 0.045 0.000 1.347 71 I CB -0.427 37.483 38.000 -0.150 0.000 1.044 71 I HN 0.200 nan 8.210 nan 0.000 0.408 72 A N 0.593 123.273 122.820 -0.233 0.000 1.883 72 A HA -0.242 4.072 4.320 -0.010 0.000 0.217 72 A C 2.366 179.890 177.584 -0.099 0.000 1.186 72 A CA 1.780 53.570 52.037 -0.411 0.000 0.624 72 A CB -0.631 18.386 19.000 0.027 0.000 0.822 72 A HN 0.334 nan 8.150 nan 0.000 0.444 73 M N -2.239 117.387 119.600 0.042 0.000 2.086 73 M HA -0.094 4.380 4.480 -0.010 0.000 0.261 73 M C 2.146 178.492 176.300 0.078 0.000 1.067 73 M CA 1.862 57.210 55.300 0.081 0.000 1.116 73 M CB -0.408 32.254 32.600 0.103 0.000 1.348 73 M HN 0.542 nan 8.290 nan 0.000 0.407 74 F N 1.134 121.089 119.950 0.009 0.000 2.134 74 F HA -0.169 4.353 4.527 -0.009 0.000 0.299 74 F C 1.752 177.528 175.800 -0.040 0.000 1.097 74 F CA 1.544 59.519 58.000 -0.041 0.000 1.264 74 F CB -0.146 38.786 39.000 -0.115 0.000 1.001 74 F HN -0.020 nan 8.300 nan 0.000 0.479 75 L N -0.241 120.964 121.223 -0.030 0.000 2.552 75 L HA -0.064 4.270 4.340 -0.010 0.000 0.227 75 L C 2.399 179.268 176.870 -0.002 0.000 1.146 75 L CA 0.868 55.670 54.840 -0.063 0.000 0.858 75 L CB -0.960 41.073 42.059 -0.043 0.000 0.969 75 L HN 0.137 nan 8.230 nan 0.000 0.451 76 E N 1.523 121.729 120.200 0.009 0.000 2.086 76 E HA -0.211 4.133 4.350 -0.010 0.000 0.200 76 E C -0.335 176.288 176.600 0.038 0.000 1.012 76 E CA 1.704 58.158 56.400 0.090 0.000 0.812 76 E CB -1.386 28.354 29.700 0.067 0.000 0.743 76 E HN 0.480 nan 8.360 nan 0.000 0.453 77 P HA -0.010 nan 4.420 nan 0.000 0.222 77 P C 1.351 178.644 177.300 -0.011 0.000 1.147 77 P CA 0.961 64.036 63.100 -0.042 0.000 0.790 77 P CB -0.188 31.449 31.700 -0.105 0.000 0.780 78 L N -1.518 119.710 121.223 0.009 0.000 2.395 78 L HA -0.029 4.305 4.340 -0.010 0.000 0.218 78 L C 0.605 177.515 176.870 0.068 0.000 1.130 78 L CA 0.503 55.373 54.840 0.050 0.000 0.826 78 L CB -1.040 41.070 42.059 0.085 0.000 0.941 78 L HN 0.039 nan 8.230 nan 0.000 0.451 79 D N 0.185 120.631 120.400 0.077 0.000 2.689 79 D HA -0.215 4.419 4.640 -0.010 0.000 0.237 79 D C 1.039 177.381 176.300 0.069 0.000 1.148 79 D CA 0.387 54.426 54.000 0.065 0.000 0.656 79 D CB -0.948 39.871 40.800 0.031 0.000 1.050 79 D HN 0.227 nan 8.370 nan 0.000 0.426 80 L N -0.601 120.696 121.223 0.124 0.000 2.079 80 L HA -0.102 4.231 4.340 -0.010 0.000 0.210 80 L C -0.420 176.457 176.870 0.012 0.000 1.081 80 L CA 1.371 56.278 54.840 0.113 0.000 0.752 80 L CB -1.220 40.983 42.059 0.240 0.000 0.896 80 L HN 0.240 nan 8.230 nan 0.000 0.433 81 P HA -0.118 nan 4.420 nan 0.000 0.221 81 P C 0.741 178.018 177.300 -0.038 0.000 1.145 81 P CA 1.172 64.189 63.100 -0.137 0.000 0.795 81 P CB -0.009 31.560 31.700 -0.218 0.000 0.775 82 N N -1.228 117.470 118.700 -0.004 0.000 2.270 82 N HA 0.034 4.768 4.740 -0.010 0.000 0.198 82 N C 0.089 175.635 175.510 0.060 0.000 1.117 82 N CA 0.392 53.457 53.050 0.024 0.000 0.845 82 N CB 0.153 38.651 38.487 0.018 0.000 0.980 82 N HN 0.107 nan 8.380 nan 0.000 0.486 83 K N 0.814 121.253 120.400 0.065 0.000 2.172 83 K HA 0.194 4.508 4.320 -0.010 0.000 0.276 83 K C 1.133 177.792 176.600 0.098 0.000 1.013 83 K CA -0.301 56.039 56.287 0.088 0.000 0.913 83 K CB 2.152 34.696 32.500 0.073 0.000 1.055 83 K HN 0.022 nan 8.250 nan 0.000 0.461 84 R N 1.199 121.759 120.500 0.099 0.000 2.073 84 R HA 0.011 4.345 4.340 -0.010 0.000 0.229 84 R C 0.101 176.367 176.300 -0.056 0.000 1.120 84 R CA 0.943 57.049 56.100 0.011 0.000 0.967 84 R CB 0.429 30.735 30.300 0.011 0.000 0.862 84 R HN 0.309 nan 8.270 nan 0.000 0.436 85 V N 1.231 121.145 119.914 -0.001 0.000 2.656 85 V HA 0.405 4.519 4.120 -0.010 0.000 0.307 85 V C -0.891 175.123 176.094 -0.133 0.000 1.051 85 V CA -0.843 61.379 62.300 -0.130 0.000 0.893 85 V CB 2.075 33.839 31.823 -0.098 0.000 0.999 85 V HN -0.121 nan 8.190 nan 0.000 0.426 86 V N 4.269 124.086 119.914 -0.161 0.000 2.588 86 V HA 0.576 4.690 4.120 -0.010 0.000 0.304 86 V C -1.053 174.918 176.094 -0.206 0.000 1.042 86 V CA -0.559 61.684 62.300 -0.095 0.000 0.877 86 V CB 1.864 33.752 31.823 0.109 0.000 0.996 86 V HN 0.675 nan 8.190 nan 0.000 0.425 87 F N 4.793 124.730 119.950 -0.022 0.000 2.436 87 F HA 0.799 5.320 4.527 -0.010 0.000 0.340 87 F C -0.288 175.668 175.800 0.260 0.000 1.113 87 F CA -0.652 57.390 58.000 0.070 0.000 1.022 87 F CB 1.698 40.591 39.000 -0.178 0.000 1.128 87 F HN 0.197 nan 8.300 nan 0.000 0.466 88 L N 2.884 124.465 121.223 0.597 0.000 2.408 88 L HA 0.712 5.046 4.340 -0.010 0.000 0.268 88 L C -0.390 176.858 176.870 0.630 0.000 0.986 88 L CA -0.858 54.345 54.840 0.606 0.000 0.820 88 L CB 2.083 44.416 42.059 0.457 0.000 1.303 88 L HN 0.678 nan 8.230 nan 0.000 0.411 89 A N 4.255 127.418 122.820 0.573 0.000 2.391 89 A HA 0.634 4.948 4.320 -0.010 0.000 0.316 89 A C -0.173 177.685 177.584 0.455 0.000 1.381 89 A CA -0.381 51.889 52.037 0.388 0.000 0.998 89 A CB -0.314 18.656 19.000 -0.050 0.000 1.147 89 A HN 0.489 nan 8.150 nan 0.000 0.545 90 I N 2.874 123.726 120.570 0.470 0.000 2.441 90 I HA 0.193 4.357 4.170 -0.010 0.000 0.287 90 I C 0.411 176.732 176.117 0.341 0.000 1.049 90 I CA 0.044 61.574 61.300 0.384 0.000 1.381 90 I CB 0.668 38.887 38.000 0.366 0.000 1.409 90 I HN 0.675 nan 8.210 nan 0.000 0.523 91 N N 4.602 123.371 118.700 0.116 0.000 2.328 91 N HA 0.185 4.919 4.740 -0.010 0.000 0.299 91 N C -0.014 175.291 175.510 -0.342 0.000 1.179 91 N CA -0.355 52.551 53.050 -0.241 0.000 0.793 91 N CB 2.465 40.676 38.487 -0.459 0.000 1.366 91 N HN 0.536 nan 8.380 nan 0.000 0.493 92 D N 0.005 120.108 120.400 -0.496 0.000 2.339 92 D HA -0.032 4.602 4.640 -0.010 0.000 0.217 92 D C 0.228 176.174 176.300 -0.590 0.000 1.050 92 D CA -0.039 53.416 54.000 -0.909 0.000 0.856 92 D CB -0.304 40.165 40.800 -0.552 0.000 0.922 92 D HN 0.299 nan 8.370 nan 0.000 0.518 93 N N 0.787 119.279 118.700 -0.346 0.000 2.407 93 N HA -0.046 4.687 4.740 -0.010 0.000 0.250 93 N C -0.089 175.352 175.510 -0.116 0.000 1.236 93 N CA 0.157 53.096 53.050 -0.186 0.000 0.879 93 N CB 0.990 39.386 38.487 -0.152 0.000 1.088 93 N HN -0.024 nan 8.380 nan 0.000 0.450 94 S N 0.773 116.440 115.700 -0.053 0.000 2.640 94 S HA 0.090 4.554 4.470 -0.010 0.000 0.262 94 S C 1.155 175.743 174.600 -0.019 0.000 1.232 94 S CA -0.495 57.696 58.200 -0.015 0.000 0.988 94 S CB 0.128 63.327 63.200 -0.002 0.000 1.034 94 S HN 0.796 nan 8.310 nan 0.000 0.569 95 N N 0.645 119.338 118.700 -0.012 0.000 2.322 95 N HA 0.061 4.795 4.740 -0.010 0.000 0.194 95 N C 0.742 176.248 175.510 -0.007 0.000 1.126 95 N CA 0.185 53.229 53.050 -0.011 0.000 0.845 95 N CB 0.051 38.529 38.487 -0.016 0.000 0.976 95 N HN 0.392 nan 8.380 nan 0.000 0.475 96 Q N -0.048 119.747 119.800 -0.008 0.000 2.297 96 Q HA 0.363 4.697 4.340 -0.010 0.000 0.203 96 Q C 0.319 176.317 176.000 -0.004 0.000 0.931 96 Q CA 0.637 56.437 55.803 -0.006 0.000 0.885 96 Q CB 0.696 29.430 28.738 -0.006 0.000 0.991 96 Q HN 0.505 nan 8.270 nan 0.000 0.498 97 A N -0.161 122.656 122.820 -0.007 0.000 2.583 97 A HA 0.759 5.073 4.320 -0.010 0.000 0.289 97 A C -1.308 176.271 177.584 -0.008 0.000 1.151 97 A CA -0.229 51.805 52.037 -0.005 0.000 0.695 97 A CB 0.748 19.744 19.000 -0.006 0.000 1.290 97 A HN 0.100 nan 8.150 nan 0.000 0.419 98 A N -0.763 122.054 122.820 -0.005 0.000 2.407 98 A HA 0.731 5.045 4.320 -0.010 0.000 0.248 98 A C 0.852 178.429 177.584 -0.012 0.000 1.082 98 A CA 0.905 52.938 52.037 -0.007 0.000 0.785 98 A CB -0.028 18.971 19.000 -0.002 0.000 1.020 98 A HN 2.704 nan 8.150 nan 0.000 0.489 99 G N -0.591 108.197 108.800 -0.020 0.000 2.564 99 G HA2 0.685 4.639 3.960 -0.010 0.000 0.139 99 G HA3 0.685 4.639 3.960 -0.010 0.000 0.139 99 G C 0.176 175.047 174.900 -0.049 0.000 1.147 99 G CA 0.575 45.666 45.100 -0.015 0.000 1.031 99 G HN 2.790 nan 8.290 nan 0.000 0.482 100 G N -1.988 106.776 108.800 -0.060 0.000 2.640 100 G HA2 0.469 4.423 3.960 -0.010 0.000 0.686 100 G HA3 0.469 4.423 3.960 -0.010 0.000 0.686 100 G C 0.385 175.256 174.900 -0.048 0.000 1.229 100 G CA 0.846 45.847 45.100 -0.165 0.000 0.796 100 G HN 2.236 nan 8.290 nan 0.000 0.654 101 S N -0.571 115.054 115.700 -0.125 0.000 2.679 101 S HA 0.484 4.948 4.470 -0.010 0.000 0.258 101 S C 0.180 174.601 174.600 -0.299 0.000 1.068 101 S CA 0.985 59.149 58.200 -0.060 0.000 1.115 101 S CB 0.660 63.916 63.200 0.095 0.000 1.078 101 S HN 1.899 nan 8.310 nan 0.000 0.603 102 H N -0.861 117.941 119.070 -0.447 0.000 3.026 102 H HA 0.552 5.102 4.556 -0.011 0.000 0.352 102 H C -2.177 172.951 175.328 -0.333 0.000 1.090 102 H CA -0.718 55.120 56.048 -0.351 0.000 1.268 102 H CB 0.959 30.630 29.762 -0.151 0.000 1.816 102 H HN 0.333 nan 8.280 nan 0.000 0.518 103 W N 3.843 124.795 121.300 -0.580 0.000 2.512 103 W HA 0.596 5.250 4.660 -0.009 0.000 0.335 103 W C -0.143 176.243 176.519 -0.223 0.000 1.088 103 W CA -0.425 56.753 57.345 -0.279 0.000 1.236 103 W CB 1.863 31.201 29.460 -0.203 0.000 1.307 103 W HN 0.732 nan 8.180 nan 0.000 0.567 104 S N 1.310 117.237 115.700 0.379 0.000 2.688 104 S HA 0.764 5.228 4.470 -0.010 0.000 0.275 104 S C -1.937 172.942 174.600 0.465 0.000 1.175 104 S CA -0.984 57.452 58.200 0.393 0.000 0.818 104 S CB 1.592 65.106 63.200 0.523 0.000 1.157 104 S HN 0.445 nan 8.310 nan 0.000 0.482 105 L N 1.226 122.738 121.223 0.482 0.000 2.341 105 L HA 0.816 5.150 4.340 -0.010 0.000 0.278 105 L C -1.482 175.778 176.870 0.649 0.000 1.005 105 L CA -0.781 54.382 54.840 0.537 0.000 0.818 105 L CB 1.442 43.782 42.059 0.469 0.000 1.259 105 L HN 0.838 nan 8.230 nan 0.000 0.418 106 L N 5.930 127.519 121.223 0.610 0.000 2.322 106 L HA 0.764 5.098 4.340 -0.010 0.000 0.281 106 L C -1.209 175.973 176.870 0.519 0.000 1.014 106 L CA -0.284 54.903 54.840 0.579 0.000 0.815 106 L CB 1.918 44.282 42.059 0.508 0.000 1.247 106 L HN 0.419 nan 8.230 nan 0.000 0.421 107 V N 5.199 125.405 119.914 0.487 0.000 2.487 107 V HA 0.368 4.482 4.120 -0.010 0.000 0.298 107 V C -1.141 175.124 176.094 0.285 0.000 1.028 107 V CA -0.702 61.767 62.300 0.280 0.000 0.860 107 V CB 1.398 33.397 31.823 0.292 0.000 0.991 107 V HN 0.669 nan 8.190 nan 0.000 0.427 108 Y N 5.564 125.826 120.300 -0.063 0.000 2.360 108 Y HA 0.779 5.323 4.550 -0.009 0.000 0.337 108 Y C -0.940 174.804 175.900 -0.259 0.000 1.039 108 Y CA -1.064 56.853 58.100 -0.305 0.000 1.109 108 Y CB 1.753 39.948 38.460 -0.442 0.000 1.201 108 Y HN 0.603 nan 8.280 nan 0.000 0.458 109 L N 6.407 127.033 121.223 -0.995 0.000 2.343 109 L HA 0.378 4.712 4.340 -0.010 0.000 0.278 109 L C 0.733 176.954 176.870 -1.081 0.000 0.996 109 L CA -0.068 54.308 54.840 -0.773 0.000 0.831 109 L CB 1.721 43.555 42.059 -0.375 0.000 1.232 109 L HN 0.890 nan 8.230 nan 0.000 0.413 110 Q N 1.577 120.922 119.800 -0.757 0.000 2.224 110 Q HA -0.156 4.178 4.340 -0.010 0.000 0.203 110 Q C 0.388 176.209 176.000 -0.298 0.000 0.970 110 Q CA 1.907 57.442 55.803 -0.447 0.000 0.865 110 Q CB 0.383 29.062 28.738 -0.099 0.000 0.922 110 Q HN 0.880 nan 8.270 nan 0.000 0.445 111 D N 1.253 121.481 120.400 -0.288 0.000 2.133 111 D HA -0.213 4.421 4.640 -0.010 0.000 0.195 111 D C 1.056 177.261 176.300 -0.158 0.000 0.997 111 D CA 1.895 55.776 54.000 -0.199 0.000 0.840 111 D CB -0.066 40.609 40.800 -0.209 0.000 0.947 111 D HN 0.513 nan 8.370 nan 0.000 0.452 112 K N -0.604 119.689 120.400 -0.178 0.000 2.592 112 K HA 0.140 4.454 4.320 -0.010 0.000 0.203 112 K C -0.058 176.459 176.600 -0.138 0.000 1.070 112 K CA -0.405 55.812 56.287 -0.117 0.000 1.062 112 K CB 0.153 32.613 32.500 -0.067 0.000 0.814 112 K HN -0.179 nan 8.250 nan 0.000 0.502 113 N N 1.086 119.648 118.700 -0.230 0.000 2.714 113 N HA -0.167 4.567 4.740 -0.010 0.000 0.253 113 N C -1.711 173.708 175.510 -0.153 0.000 1.024 113 N CA 0.910 53.865 53.050 -0.158 0.000 0.726 113 N CB -1.336 37.173 38.487 0.037 0.000 0.908 113 N HN 0.465 nan 8.380 nan 0.000 0.542 114 S N 0.246 115.679 115.700 -0.444 0.000 2.599 114 S HA 0.762 5.226 4.470 -0.010 0.000 0.287 114 S C -0.792 173.410 174.600 -0.662 0.000 1.105 114 S CA -0.600 57.366 58.200 -0.389 0.000 0.899 114 S CB 1.163 64.128 63.200 -0.393 0.000 1.100 114 S HN 0.228 nan 8.310 nan 0.000 0.482 115 F N 1.356 121.019 119.950 -0.479 0.000 2.495 115 F HA 0.660 5.182 4.527 -0.008 0.000 0.327 115 F C -0.812 174.465 175.800 -0.871 0.000 1.103 115 F CA -0.685 57.116 58.000 -0.332 0.000 0.949 115 F CB 1.232 40.255 39.000 0.039 0.000 1.142 115 F HN 0.403 nan 8.300 nan 0.000 0.457 116 F N 1.525 121.509 119.950 0.056 0.000 2.518 116 F HA 0.296 4.818 4.527 -0.009 0.000 0.323 116 F C -0.204 175.604 175.800 0.014 0.000 1.129 116 F CA -0.811 57.141 58.000 -0.081 0.000 0.920 116 F CB 1.375 40.396 39.000 0.035 0.000 1.160 116 F HN 0.451 nan 8.300 nan 0.000 0.440 117 H N 3.837 122.784 119.070 -0.204 0.000 2.504 117 H HA 0.352 4.903 4.556 -0.009 0.000 0.322 117 H C -1.608 173.702 175.328 -0.030 0.000 1.055 117 H CA -0.651 55.382 56.048 -0.024 0.000 1.231 117 H CB 0.879 30.578 29.762 -0.104 0.000 1.417 117 H HN 0.651 nan 8.280 nan 0.000 0.472 118 Y N 3.914 124.201 120.300 -0.022 0.000 2.356 118 Y HA 0.146 4.689 4.550 -0.010 0.000 0.334 118 Y C -0.120 175.683 175.900 -0.163 0.000 0.958 118 Y CA -0.661 57.407 58.100 -0.052 0.000 1.196 118 Y CB 1.164 39.688 38.460 0.106 0.000 1.137 118 Y HN 0.627 nan 8.280 nan 0.000 0.485 119 D N 1.163 121.482 120.400 -0.134 0.000 2.593 119 D HA 0.128 4.762 4.640 -0.010 0.000 0.251 119 D C 0.587 176.911 176.300 0.039 0.000 1.140 119 D CA -0.306 53.675 54.000 -0.031 0.000 0.855 119 D CB 1.753 42.474 40.800 -0.132 0.000 1.267 119 D HN 0.507 nan 8.370 nan 0.000 0.532 120 S N 2.842 118.571 115.700 0.049 0.000 2.515 120 S HA -0.125 4.339 4.470 -0.010 0.000 0.231 120 S C 0.817 175.380 174.600 -0.062 0.000 0.987 120 S CA 0.546 58.634 58.200 -0.187 0.000 0.936 120 S CB -0.162 62.687 63.200 -0.586 0.000 0.766 120 S HN 0.500 nan 8.310 nan 0.000 0.528 121 H N 2.140 121.224 119.070 0.024 0.000 2.697 121 H HA 0.527 5.077 4.556 -0.009 0.000 0.270 121 H C -0.510 174.785 175.328 -0.055 0.000 1.188 121 H CA -1.223 54.797 56.048 -0.047 0.000 1.322 121 H CB 0.632 30.323 29.762 -0.120 0.000 1.405 121 H HN 0.238 nan 8.280 nan 0.000 0.502 122 S N 3.821 119.612 115.700 0.151 0.000 2.931 122 S HA -0.116 4.348 4.470 -0.010 0.000 0.342 122 S C 0.911 175.513 174.600 0.002 0.000 1.220 122 S CA 0.868 59.096 58.200 0.048 0.000 1.045 122 S CB -0.171 63.055 63.200 0.042 0.000 0.758 122 S HN 0.976 nan 8.310 nan 0.000 0.508 123 R N 1.966 122.489 120.500 0.038 0.000 4.010 123 R HA -0.193 4.141 4.340 -0.010 0.000 0.409 123 R C 1.649 177.961 176.300 0.021 0.000 1.120 123 R CA 1.048 57.193 56.100 0.076 0.000 1.244 123 R CB -2.364 27.960 30.300 0.040 0.000 1.799 123 R HN 0.653 nan 8.270 nan 0.000 0.559 124 S N 0.544 116.191 115.700 -0.088 0.000 2.359 124 S HA -0.101 4.363 4.470 -0.010 0.000 0.224 124 S C 1.208 175.808 174.600 -0.001 0.000 1.035 124 S CA 1.681 59.743 58.200 -0.230 0.000 1.018 124 S CB -0.019 62.803 63.200 -0.630 0.000 0.876 124 S HN 0.413 nan 8.310 nan 0.000 0.448 125 N N 0.493 119.335 118.700 0.237 0.000 2.235 125 N HA 0.326 5.060 4.740 -0.010 0.000 0.209 125 N C 1.173 176.847 175.510 0.274 0.000 1.122 125 N CA 0.089 53.368 53.050 0.381 0.000 0.845 125 N CB 0.077 38.870 38.487 0.509 0.000 1.004 125 N HN 0.228 nan 8.380 nan 0.000 0.499 126 S N -0.496 115.336 115.700 0.220 0.000 2.383 126 S HA -0.098 4.366 4.470 -0.010 0.000 0.229 126 S C 2.039 176.559 174.600 -0.133 0.000 1.030 126 S CA 0.932 59.185 58.200 0.088 0.000 1.002 126 S CB -0.032 63.245 63.200 0.129 0.000 0.829 126 S HN 0.142 nan 8.310 nan 0.000 0.467 127 V N 1.839 121.638 119.914 -0.192 0.000 2.343 127 V HA -0.189 3.925 4.120 -0.010 0.000 0.247 127 V C 2.212 178.064 176.094 -0.403 0.000 1.051 127 V CA 1.662 63.748 62.300 -0.357 0.000 1.036 127 V CB -0.761 30.782 31.823 -0.467 0.000 0.654 127 V HN 0.580 nan 8.190 nan 0.000 0.451 128 H N 0.222 119.239 119.070 -0.088 0.000 2.363 128 H HA 0.027 4.577 4.556 -0.011 0.000 0.301 128 H C 2.419 177.697 175.328 -0.083 0.000 1.074 128 H CA 1.612 57.621 56.048 -0.065 0.000 1.354 128 H CB -0.446 29.312 29.762 -0.006 0.000 1.397 128 H HN 0.466 nan 8.280 nan 0.000 0.516 129 A N 1.422 124.232 122.820 -0.018 0.000 1.902 129 A HA -0.185 4.128 4.320 -0.010 0.000 0.217 129 A C 2.407 179.906 177.584 -0.141 0.000 1.181 129 A CA 1.767 53.763 52.037 -0.069 0.000 0.623 129 A CB -0.386 18.325 19.000 -0.481 0.000 0.818 129 A HN 0.312 nan 8.150 nan 0.000 0.443 130 K N -0.616 119.515 120.400 -0.450 0.000 2.148 130 K HA -0.173 4.141 4.320 -0.010 0.000 0.204 130 K C 2.281 178.615 176.600 -0.444 0.000 1.050 130 K CA 1.439 57.242 56.287 -0.808 0.000 0.942 130 K CB -0.144 31.809 32.500 -0.911 0.000 0.724 130 K HN 0.650 nan 8.250 nan 0.000 0.446 131 Q N 0.173 119.801 119.800 -0.288 0.000 2.050 131 Q HA -0.143 4.191 4.340 -0.010 0.000 0.202 131 Q C 1.846 177.754 176.000 -0.153 0.000 0.980 131 Q CA 1.677 57.361 55.803 -0.197 0.000 0.840 131 Q CB 0.111 28.767 28.738 -0.137 0.000 0.898 131 Q HN 0.161 nan 8.270 nan 0.000 0.424 132 V N 1.083 120.940 119.914 -0.095 0.000 2.295 132 V HA -0.281 3.833 4.120 -0.010 0.000 0.246 132 V C 2.414 178.438 176.094 -0.117 0.000 1.049 132 V CA 1.765 64.043 62.300 -0.037 0.000 1.024 132 V CB -1.174 30.694 31.823 0.075 0.000 0.648 132 V HN 0.549 nan 8.190 nan 0.000 0.447 133 A N -0.279 122.388 122.820 -0.254 0.000 1.892 133 A HA -0.304 4.010 4.320 -0.010 0.000 0.218 133 A C 2.168 179.385 177.584 -0.612 0.000 1.188 133 A CA 2.220 53.813 52.037 -0.742 0.000 0.631 133 A CB -0.590 17.916 19.000 -0.825 0.000 0.822 133 A HN 0.637 nan 8.150 nan 0.000 0.447 134 E N -0.379 119.597 120.200 -0.375 0.000 2.085 134 E HA -0.210 4.134 4.350 -0.010 0.000 0.194 134 E C 2.114 178.637 176.600 -0.127 0.000 0.994 134 E CA 1.511 57.772 56.400 -0.231 0.000 0.801 134 E CB -0.155 29.429 29.700 -0.195 0.000 0.743 134 E HN 0.618 nan 8.360 nan 0.000 0.453 135 K N 0.170 120.504 120.400 -0.110 0.000 2.103 135 K HA -0.103 4.211 4.320 -0.010 0.000 0.204 135 K C 2.050 178.672 176.600 0.037 0.000 1.052 135 K CA 0.505 56.766 56.287 -0.044 0.000 0.945 135 K CB -0.016 32.444 32.500 -0.067 0.000 0.722 135 K HN 0.014 nan 8.250 nan 0.000 0.443 136 L N 1.718 122.971 121.223 0.051 0.000 2.046 136 L HA -0.160 4.174 4.340 -0.010 0.000 0.208 136 L C 2.292 179.292 176.870 0.217 0.000 1.077 136 L CA 1.815 56.768 54.840 0.187 0.000 0.747 136 L CB -0.731 41.484 42.059 0.260 0.000 0.896 136 L HN 0.141 nan 8.230 nan 0.000 0.432 137 E N -0.360 119.946 120.200 0.177 0.000 2.153 137 E HA -0.152 4.192 4.350 -0.010 0.000 0.194 137 E C 2.145 178.821 176.600 0.126 0.000 0.988 137 E CA 1.300 57.825 56.400 0.209 0.000 0.811 137 E CB -0.151 29.674 29.700 0.208 0.000 0.746 137 E HN 0.392 nan 8.360 nan 0.000 0.466 138 A N -0.234 122.648 122.820 0.104 0.000 1.972 138 A HA -0.137 4.177 4.320 -0.010 0.000 0.219 138 A C 2.222 179.907 177.584 0.169 0.000 1.169 138 A CA 1.410 53.508 52.037 0.101 0.000 0.635 138 A CB -0.851 18.192 19.000 0.071 0.000 0.810 138 A HN 0.508 nan 8.150 nan 0.000 0.446 139 F N -0.270 119.690 119.950 0.017 0.000 2.179 139 F HA 0.077 4.598 4.527 -0.010 0.000 0.292 139 F C 1.844 177.651 175.800 0.011 0.000 1.089 139 F CA 1.112 59.124 58.000 0.021 0.000 1.295 139 F CB 0.070 39.089 39.000 0.031 0.000 1.041 139 F HN 0.092 nan 8.300 nan 0.000 0.487 140 L N 0.077 121.218 121.223 -0.137 0.000 2.270 140 L HA 0.163 4.497 4.340 -0.010 0.000 0.210 140 L C 1.643 178.440 176.870 -0.121 0.000 1.104 140 L CA 0.255 54.930 54.840 -0.275 0.000 0.804 140 L CB -1.089 40.788 42.059 -0.303 0.000 0.937 140 L HN 0.153 nan 8.230 nan 0.000 0.450 141 G N 0.062 108.851 108.800 -0.018 0.000 2.616 141 G HA2 0.342 4.296 3.960 -0.010 0.000 0.268 141 G HA3 0.342 4.296 3.960 -0.010 0.000 0.268 141 G C -0.254 174.648 174.900 0.004 0.000 1.213 141 G CA -0.482 44.635 45.100 0.028 0.000 0.926 141 G HN -0.014 nan 8.290 nan 0.000 0.523 142 R N -0.603 119.906 120.500 0.016 0.000 2.778 142 R HA 0.587 4.921 4.340 -0.010 0.000 0.277 142 R C 0.289 176.600 176.300 0.018 0.000 0.977 142 R CA -0.809 55.296 56.100 0.009 0.000 0.950 142 R CB 0.899 31.201 30.300 0.002 0.000 1.165 142 R HN 0.673 nan 8.270 nan 0.000 0.474 143 K N 0.372 120.782 120.400 0.015 0.000 2.511 143 K HA 0.246 4.560 4.320 -0.010 0.000 0.280 143 K C 1.155 177.763 176.600 0.015 0.000 1.008 143 K CA 0.789 57.086 56.287 0.016 0.000 1.050 143 K CB -0.834 31.674 32.500 0.013 0.000 0.889 143 K HN 0.871 nan 8.250 nan 0.000 0.484 144 G N 1.354 110.163 108.800 0.016 0.000 2.213 144 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.226 144 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.226 144 G C -0.092 174.820 174.900 0.019 0.000 0.992 144 G CA 0.094 45.202 45.100 0.014 0.000 0.632 144 G HN 0.816 nan 8.290 nan 0.000 0.511 145 D N 2.047 122.463 120.400 0.028 0.000 2.389 145 D HA 0.559 5.193 4.640 -0.010 0.000 0.247 145 D C 0.856 177.182 176.300 0.044 0.000 1.128 145 D CA 0.963 54.986 54.000 0.040 0.000 0.884 145 D CB 1.101 41.935 40.800 0.056 0.000 1.194 145 D HN 0.821 nan 8.370 nan 0.000 0.441 146 K N 1.397 121.824 120.400 0.044 0.000 2.098 146 K HA 0.369 4.683 4.320 -0.010 0.000 0.257 146 K C -0.114 176.531 176.600 0.075 0.000 0.999 146 K CA -0.727 55.586 56.287 0.043 0.000 0.924 146 K CB 0.398 32.917 32.500 0.031 0.000 1.028 146 K HN 0.436 nan 8.250 nan 0.000 0.466 147 L N 1.747 123.009 121.223 0.065 0.000 2.418 147 L HA 0.515 4.849 4.340 -0.010 0.000 0.274 147 L C 0.398 177.346 176.870 0.131 0.000 1.135 147 L CA -0.006 54.897 54.840 0.104 0.000 0.870 147 L CB 0.573 42.638 42.059 0.010 0.000 1.154 147 L HN 0.742 nan 8.230 nan 0.000 0.462 148 A N 6.260 129.203 122.820 0.205 0.000 2.256 148 A HA 0.568 4.882 4.320 -0.010 0.000 0.317 148 A C -1.121 176.580 177.584 0.195 0.000 1.318 148 A CA -0.373 51.745 52.037 0.135 0.000 0.894 148 A CB -0.099 18.932 19.000 0.051 0.000 1.165 148 A HN 0.665 nan 8.150 nan 0.000 0.525 149 F N 3.357 123.287 119.950 -0.032 0.000 2.562 149 F HA 0.589 5.112 4.527 -0.007 0.000 0.319 149 F C -1.174 174.581 175.800 -0.075 0.000 1.154 149 F CA -0.562 57.410 58.000 -0.047 0.000 0.931 149 F CB 1.884 40.849 39.000 -0.058 0.000 1.198 149 F HN 0.316 nan 8.300 nan 0.000 0.444 150 V N 5.394 124.971 119.914 -0.562 0.000 2.487 150 V HA 0.352 4.466 4.120 -0.010 0.000 0.298 150 V C -0.633 175.251 176.094 -0.350 0.000 1.028 150 V CA -0.871 61.246 62.300 -0.305 0.000 0.860 150 V CB 1.666 33.380 31.823 -0.180 0.000 0.991 150 V HN 0.576 nan 8.190 nan 0.000 0.427 151 E N 3.768 123.893 120.200 -0.125 0.000 2.105 151 E HA 0.248 4.592 4.350 -0.010 0.000 0.285 151 E C -0.240 176.292 176.600 -0.114 0.000 1.055 151 E CA -0.362 55.998 56.400 -0.067 0.000 0.843 151 E CB 1.116 30.855 29.700 0.066 0.000 1.067 151 E HN 0.522 nan 8.360 nan 0.000 0.398 152 E N 1.341 121.394 120.200 -0.244 0.000 2.354 152 E HA 0.002 4.346 4.350 -0.010 0.000 0.269 152 E C -0.129 176.340 176.600 -0.218 0.000 1.036 152 E CA -0.240 55.970 56.400 -0.317 0.000 0.876 152 E CB 1.082 30.276 29.700 -0.842 0.000 1.009 152 E HN 0.039 nan 8.360 nan 0.000 0.416 153 K N 1.476 121.804 120.400 -0.120 0.000 2.351 153 K HA 0.353 4.667 4.320 -0.010 0.000 0.287 153 K C -0.543 176.041 176.600 -0.027 0.000 1.068 153 K CA 0.029 56.283 56.287 -0.055 0.000 0.998 153 K CB -0.471 32.017 32.500 -0.021 0.000 0.968 153 K HN 0.528 nan 8.250 nan 0.000 0.464 154 A N 6.099 128.918 122.820 -0.002 0.000 2.384 154 A HA 0.795 5.109 4.320 -0.010 0.000 0.312 154 A C -2.640 174.990 177.584 0.077 0.000 1.113 154 A CA -2.033 50.071 52.037 0.111 0.000 0.779 154 A CB 1.028 20.116 19.000 0.147 0.000 1.307 154 A HN 0.677 nan 8.150 nan 0.000 0.436 155 P HA 0.269 nan 4.420 nan 0.000 0.262 155 P C -0.536 176.685 177.300 -0.130 0.000 1.182 155 P CA 0.534 63.687 63.100 0.088 0.000 0.761 155 P CB 0.559 32.433 31.700 0.291 0.000 0.795 156 A N 3.586 126.319 122.820 -0.144 0.000 2.290 156 A HA 0.359 4.673 4.320 -0.010 0.000 0.310 156 A C 0.282 177.638 177.584 -0.381 0.000 1.202 156 A CA -0.635 51.250 52.037 -0.253 0.000 0.837 156 A CB 0.272 19.200 19.000 -0.120 0.000 1.139 156 A HN 0.622 nan 8.150 nan 0.000 0.509 157 Q N 2.051 121.509 119.800 -0.571 0.000 2.364 157 Q HA 0.224 4.558 4.340 -0.010 0.000 0.267 157 Q C -0.697 175.185 176.000 -0.196 0.000 0.999 157 Q CA -0.204 55.358 55.803 -0.401 0.000 0.886 157 Q CB 0.710 29.236 28.738 -0.353 0.000 1.243 157 Q HN 0.631 nan 8.270 nan 0.000 0.415 158 Q N 1.632 121.379 119.800 -0.088 0.000 2.172 158 Q HA 0.182 4.516 4.340 -0.010 0.000 0.217 158 Q C -0.957 174.991 176.000 -0.087 0.000 0.832 158 Q CA 0.046 55.808 55.803 -0.069 0.000 1.010 158 Q CB 0.215 28.949 28.738 -0.007 0.000 1.133 158 Q HN 0.866 nan 8.270 nan 0.000 0.489 159 N N -2.448 116.156 118.700 -0.159 0.000 3.039 159 N HA 0.123 4.857 4.740 -0.010 0.000 0.257 159 N C 0.260 175.657 175.510 -0.188 0.000 1.497 159 N CA -0.206 52.733 53.050 -0.185 0.000 0.861 159 N CB 0.183 38.440 38.487 -0.383 0.000 1.479 159 N HN -0.188 nan 8.380 nan 0.000 0.547 160 S N -1.756 113.916 115.700 -0.047 0.000 2.527 160 S HA -0.019 4.444 4.470 -0.010 0.000 0.222 160 S C 0.670 175.318 174.600 0.081 0.000 0.985 160 S CA 0.582 58.829 58.200 0.078 0.000 0.921 160 S CB -0.879 62.471 63.200 0.249 0.000 0.772 160 S HN 0.720 nan 8.310 nan 0.000 0.529 161 Y N -1.240 119.120 120.300 0.101 0.000 2.426 161 Y HA 0.553 5.097 4.550 -0.010 0.000 0.249 161 Y C 0.863 176.778 175.900 0.024 0.000 1.103 161 Y CA -0.580 57.550 58.100 0.050 0.000 1.256 161 Y CB -0.167 38.507 38.460 0.356 0.000 1.208 161 Y HN 0.053 nan 8.280 nan 0.000 0.519 162 D N 1.059 121.371 120.400 -0.147 0.000 2.340 162 D HA -0.032 4.602 4.640 -0.010 0.000 0.220 162 D C 1.967 178.388 176.300 0.203 0.000 1.039 162 D CA 0.826 54.864 54.000 0.063 0.000 0.866 162 D CB -0.182 40.642 40.800 0.041 0.000 0.913 162 D HN 0.614 nan 8.370 nan 0.000 0.523 163 C N -0.746 118.604 119.300 0.083 0.000 2.398 163 C HA -0.089 4.365 4.460 -0.010 0.000 0.276 163 C C 2.726 177.792 174.990 0.127 0.000 1.222 163 C CA 0.968 60.026 59.018 0.067 0.000 1.746 163 C CB -1.307 26.269 27.740 -0.274 0.000 2.039 163 C HN 0.292 nan 8.230 nan 0.000 0.470 164 G N 0.424 109.287 108.800 0.104 0.000 2.442 164 G HA2 -0.121 3.833 3.960 -0.010 0.000 0.219 164 G HA3 -0.121 3.833 3.960 -0.010 0.000 0.219 164 G C 1.591 176.397 174.900 -0.156 0.000 1.141 164 G CA 1.223 46.239 45.100 -0.139 0.000 0.763 164 G HN 0.498 nan 8.290 nan 0.000 0.554 165 M N -0.579 118.985 119.600 -0.061 0.000 2.319 165 M HA 0.113 4.587 4.480 -0.010 0.000 0.265 165 M C 2.221 178.453 176.300 -0.115 0.000 1.068 165 M CA 0.589 55.816 55.300 -0.122 0.000 1.118 165 M CB -0.865 31.665 32.600 -0.116 0.000 1.395 165 M HN 0.339 nan 8.290 nan 0.000 0.435 166 Y N -0.121 120.188 120.300 0.015 0.000 2.242 166 Y HA -0.159 4.385 4.550 -0.010 0.000 0.291 166 Y C 2.514 178.452 175.900 0.062 0.000 1.137 166 Y CA 1.078 59.212 58.100 0.056 0.000 1.181 166 Y CB -0.844 37.652 38.460 0.061 0.000 0.989 166 Y HN -0.074 nan 8.280 nan 0.000 0.527 167 V N 0.139 120.155 119.914 0.169 0.000 2.261 167 V HA -0.326 3.788 4.120 -0.010 0.000 0.246 167 V C 2.165 178.344 176.094 0.141 0.000 1.047 167 V CA 2.023 64.410 62.300 0.145 0.000 1.015 167 V CB -0.668 31.182 31.823 0.046 0.000 0.642 167 V HN 0.364 nan 8.190 nan 0.000 0.446 168 I N -0.596 119.989 120.570 0.024 0.000 2.179 168 I HA -0.264 3.900 4.170 -0.010 0.000 0.242 168 I C 2.538 178.801 176.117 0.242 0.000 1.088 168 I CA 1.638 62.998 61.300 0.101 0.000 1.357 168 I CB -0.466 37.372 38.000 -0.270 0.000 1.051 168 I HN 0.355 nan 8.210 nan 0.000 0.409 169 C N 0.499 119.892 119.300 0.155 0.000 2.457 169 C HA -0.076 4.378 4.460 -0.010 0.000 0.278 169 C C 2.599 177.649 174.990 0.099 0.000 1.309 169 C CA 0.426 59.568 59.018 0.207 0.000 1.735 169 C CB -1.405 26.461 27.740 0.209 0.000 1.992 169 C HN 0.531 nan 8.230 nan 0.000 0.493 170 N N 1.003 119.740 118.700 0.060 0.000 2.120 170 N HA -0.113 4.621 4.740 -0.010 0.000 0.188 170 N C 1.754 177.155 175.510 -0.181 0.000 1.024 170 N CA 1.716 54.727 53.050 -0.066 0.000 0.852 170 N CB -0.726 37.720 38.487 -0.067 0.000 1.003 170 N HN 0.478 nan 8.380 nan 0.000 0.424 171 T N 0.975 115.452 114.554 -0.129 0.000 2.684 171 T HA -0.182 4.162 4.350 -0.010 0.000 0.267 171 T C 1.846 176.143 174.700 -0.673 0.000 1.036 171 T CA 1.648 63.476 62.100 -0.453 0.000 1.148 171 T CB -0.175 68.565 68.868 -0.213 0.000 0.863 171 T HN 0.404 nan 8.240 nan 0.000 0.436 172 E N 1.611 121.543 120.200 -0.447 0.000 2.051 172 E HA -0.038 4.306 4.350 -0.010 0.000 0.192 172 E C 2.194 178.649 176.600 -0.242 0.000 0.991 172 E CA 1.477 57.632 56.400 -0.408 0.000 0.799 172 E CB -0.557 29.195 29.700 0.087 0.000 0.748 172 E HN 0.406 nan 8.360 nan 0.000 0.449 173 A N 0.440 123.155 122.820 -0.175 0.000 1.930 173 A HA -0.037 4.277 4.320 -0.010 0.000 0.217 173 A C 2.291 179.668 177.584 -0.345 0.000 1.175 173 A CA 1.235 53.168 52.037 -0.174 0.000 0.627 173 A CB -0.624 18.296 19.000 -0.133 0.000 0.815 173 A HN 0.350 nan 8.150 nan 0.000 0.443 174 L N -0.982 119.937 121.223 -0.506 0.000 2.056 174 L HA -0.213 4.121 4.340 -0.010 0.000 0.207 174 L C 2.645 178.827 176.870 -1.148 0.000 1.078 174 L CA 1.082 55.384 54.840 -0.898 0.000 0.749 174 L CB -0.622 40.955 42.059 -0.804 0.000 0.901 174 L HN 0.459 nan 8.230 nan 0.000 0.433 175 C N -0.704 118.135 119.300 -0.769 0.000 2.425 175 C HA -0.141 4.313 4.460 -0.010 0.000 0.277 175 C C 2.899 177.651 174.990 -0.396 0.000 1.280 175 C CA 0.375 58.994 59.018 -0.665 0.000 1.744 175 C CB -0.715 26.244 27.740 -1.301 0.000 1.989 175 C HN 0.530 nan 8.230 nan 0.000 0.491 176 Q N 1.110 120.777 119.800 -0.221 0.000 2.061 176 Q HA -0.142 4.192 4.340 -0.010 0.000 0.204 176 Q C 1.916 177.872 176.000 -0.073 0.000 0.984 176 Q CA 1.517 57.324 55.803 0.007 0.000 0.846 176 Q CB -0.678 28.081 28.738 0.036 0.000 0.902 176 Q HN 0.681 nan 8.270 nan 0.000 0.421 177 N N 0.101 118.671 118.700 -0.217 0.000 2.120 177 N HA -0.099 4.635 4.740 -0.010 0.000 0.188 177 N C 1.620 177.093 175.510 -0.062 0.000 1.024 177 N CA 0.978 53.936 53.050 -0.152 0.000 0.852 177 N CB -0.352 38.026 38.487 -0.182 0.000 1.003 177 N HN 0.186 nan 8.380 nan 0.000 0.424 178 F N -0.508 119.192 119.950 -0.417 0.000 2.163 178 F HA 0.088 4.609 4.527 -0.010 0.000 0.297 178 F C 1.453 176.833 175.800 -0.699 0.000 1.094 178 F CA 0.390 57.942 58.000 -0.747 0.000 1.290 178 F CB -0.827 37.396 39.000 -1.295 0.000 1.017 178 F HN -0.053 nan 8.300 nan 0.000 0.483 179 F N -1.177 118.843 119.950 0.118 0.000 2.728 179 F HA 0.297 4.818 4.527 -0.011 0.000 0.314 179 F C 1.432 177.308 175.800 0.127 0.000 1.094 179 F CA -0.087 57.981 58.000 0.113 0.000 1.217 179 F CB 0.029 39.099 39.000 0.116 0.000 1.056 179 F HN -0.273 nan 8.300 nan 0.000 0.577 180 R N -0.618 120.017 120.500 0.224 0.000 2.572 180 R HA 0.142 4.476 4.340 -0.010 0.000 0.370 180 R C 0.349 176.708 176.300 0.098 0.000 1.005 180 R CA 0.102 56.311 56.100 0.182 0.000 1.146 180 R CB 0.130 30.559 30.300 0.215 0.000 1.390 180 R HN 0.060 nan 8.270 nan 0.000 0.553 181 Q N 0.186 120.026 119.800 0.067 0.000 2.481 181 Q HA -0.152 4.182 4.340 -0.010 0.000 0.272 181 Q C 0.101 176.115 176.000 0.023 0.000 1.157 181 Q CA 1.244 57.068 55.803 0.035 0.000 0.935 181 Q CB -1.656 27.104 28.738 0.037 0.000 1.338 181 Q HN 0.446 nan 8.270 nan 0.000 0.494 182 Q N -0.310 119.501 119.800 0.018 0.000 2.317 182 Q HA 0.495 4.829 4.340 -0.010 0.000 0.229 182 Q C 1.145 177.138 176.000 -0.012 0.000 0.984 182 Q CA 0.627 56.433 55.803 0.005 0.000 0.911 182 Q CB 1.134 29.875 28.738 0.005 0.000 1.217 182 Q HN 0.650 nan 8.270 nan 0.000 0.501 183 T N -2.365 112.180 114.554 -0.015 0.000 3.532 183 T HA 0.389 4.733 4.350 -0.010 0.000 0.241 183 T C -0.293 174.390 174.700 -0.029 0.000 1.238 183 T CA -0.683 61.405 62.100 -0.021 0.000 1.405 183 T CB -0.130 68.730 68.868 -0.014 0.000 0.971 183 T HN 0.319 nan 8.240 nan 0.000 0.640 184 E N 1.560 121.733 120.200 -0.045 0.000 2.289 184 E HA 0.354 4.697 4.350 -0.010 0.000 0.278 184 E C -0.021 176.545 176.600 -0.057 0.000 1.032 184 E CA -0.457 55.909 56.400 -0.056 0.000 0.854 184 E CB 0.943 30.598 29.700 -0.074 0.000 1.046 184 E HN 0.460 nan 8.360 nan 0.000 0.409 185 S N 4.064 119.735 115.700 -0.049 0.000 2.474 185 S HA 0.108 4.572 4.470 -0.010 0.000 0.276 185 S C 1.082 175.649 174.600 -0.055 0.000 1.227 185 S CA -0.552 57.625 58.200 -0.038 0.000 1.050 185 S CB 0.275 63.459 63.200 -0.026 0.000 0.939 185 S HN 0.583 nan 8.310 nan 0.000 0.490 186 L N 4.772 125.972 121.223 -0.039 0.000 2.083 186 L HA -0.104 4.230 4.340 -0.010 0.000 0.209 186 L C 2.092 178.949 176.870 -0.022 0.000 1.083 186 L CA 1.205 56.019 54.840 -0.044 0.000 0.752 186 L CB -0.412 41.648 42.059 0.002 0.000 0.899 186 L HN 0.704 nan 8.230 nan 0.000 0.433 187 L N -0.879 120.349 121.223 0.009 0.000 2.141 187 L HA -0.220 4.114 4.340 -0.010 0.000 0.209 187 L C 2.824 179.689 176.870 -0.008 0.000 1.094 187 L CA 1.050 55.901 54.840 0.018 0.000 0.763 187 L CB -0.568 41.505 42.059 0.025 0.000 0.908 187 L HN 0.231 nan 8.230 nan 0.000 0.437 188 Q N 0.012 119.793 119.800 -0.032 0.000 2.163 188 Q HA -0.088 4.246 4.340 -0.010 0.000 0.198 188 Q C 2.081 178.030 176.000 -0.085 0.000 0.954 188 Q CA 1.091 56.870 55.803 -0.040 0.000 0.851 188 Q CB -0.171 28.547 28.738 -0.034 0.000 0.928 188 Q HN 0.571 nan 8.270 nan 0.000 0.459 189 L N 0.024 121.155 121.223 -0.154 0.000 2.127 189 L HA 0.328 4.662 4.340 -0.010 0.000 0.203 189 L C 1.097 177.640 176.870 -0.545 0.000 1.080 189 L CA 1.374 56.020 54.840 -0.324 0.000 0.768 189 L CB 0.069 41.908 42.059 -0.366 0.000 0.924 189 L HN 0.311 nan 8.230 nan 0.000 0.444 190 L N 2.037 123.043 121.223 -0.362 0.000 2.423 190 L HA 0.215 4.549 4.340 -0.010 0.000 0.249 190 L C 0.199 177.093 176.870 0.041 0.000 1.276 190 L CA -0.212 54.482 54.840 -0.244 0.000 1.199 190 L CB -1.274 40.757 42.059 -0.048 0.000 1.407 190 L HN 0.312 nan 8.230 nan 0.000 0.410 191 T N -2.383 112.200 114.554 0.047 0.000 2.847 191 T HA 0.332 4.676 4.350 -0.010 0.000 0.279 191 T C -1.734 173.073 174.700 0.178 0.000 0.984 191 T CA -1.780 60.394 62.100 0.125 0.000 0.988 191 T CB 1.708 70.634 68.868 0.097 0.000 1.040 191 T HN 0.036 nan 8.240 nan 0.000 0.528 192 P HA -0.062 nan 4.420 nan 0.000 0.216 192 P C 1.659 179.030 177.300 0.119 0.000 1.153 192 P CA 1.619 64.813 63.100 0.157 0.000 0.858 192 P CB -0.355 31.417 31.700 0.120 0.000 0.789 193 A N -1.706 121.184 122.820 0.118 0.000 1.972 193 A HA -0.218 4.096 4.320 -0.010 0.000 0.219 193 A C 2.268 179.919 177.584 0.111 0.000 1.169 193 A CA 1.371 53.469 52.037 0.101 0.000 0.635 193 A CB -1.796 17.257 19.000 0.088 0.000 0.810 193 A HN 0.221 nan 8.150 nan 0.000 0.446 194 Y N 0.166 120.471 120.300 0.008 0.000 2.220 194 Y HA -0.133 4.410 4.550 -0.010 0.000 0.291 194 Y C 1.937 177.821 175.900 -0.027 0.000 1.129 194 Y CA 1.339 59.437 58.100 -0.003 0.000 1.161 194 Y CB -0.031 38.427 38.460 -0.003 0.000 0.997 194 Y HN 0.214 nan 8.280 nan 0.000 0.522 195 I N 0.272 120.905 120.570 0.104 0.000 2.163 195 I HA -0.289 3.875 4.170 -0.010 0.000 0.243 195 I C 2.279 178.365 176.117 -0.052 0.000 1.085 195 I CA 1.859 63.114 61.300 -0.074 0.000 1.347 195 I CB -1.725 36.117 38.000 -0.263 0.000 1.044 195 I HN 0.260 nan 8.210 nan 0.000 0.408 196 T N 0.515 115.072 114.554 0.005 0.000 2.746 196 T HA -0.234 4.110 4.350 -0.010 0.000 0.267 196 T C 1.974 176.671 174.700 -0.005 0.000 1.039 196 T CA 1.718 63.840 62.100 0.036 0.000 1.142 196 T CB -0.155 68.754 68.868 0.069 0.000 0.866 196 T HN 0.270 nan 8.240 nan 0.000 0.444 197 K N 0.884 121.251 120.400 -0.055 0.000 2.063 197 K HA -0.105 4.209 4.320 -0.010 0.000 0.208 197 K C 2.210 178.739 176.600 -0.118 0.000 1.048 197 K CA 1.096 57.327 56.287 -0.094 0.000 0.928 197 K CB 0.065 32.479 32.500 -0.142 0.000 0.713 197 K HN -0.008 nan 8.250 nan 0.000 0.442 198 K N 0.601 120.900 120.400 -0.167 0.000 2.211 198 K HA -0.074 4.240 4.320 -0.010 0.000 0.203 198 K C 2.098 178.786 176.600 0.147 0.000 1.050 198 K CA 1.022 57.267 56.287 -0.070 0.000 0.945 198 K CB -0.072 32.365 32.500 -0.104 0.000 0.732 198 K HN 0.247 nan 8.250 nan 0.000 0.451 199 R N -0.380 120.169 120.500 0.082 0.000 2.073 199 R HA -0.098 4.236 4.340 -0.010 0.000 0.234 199 R C 2.400 178.755 176.300 0.093 0.000 1.134 199 R CA 1.490 57.653 56.100 0.106 0.000 0.952 199 R CB -0.509 29.833 30.300 0.071 0.000 0.850 199 R HN 0.260 nan 8.270 nan 0.000 0.433 200 G N 0.821 109.641 108.800 0.032 0.000 2.408 200 G HA2 -0.238 3.716 3.960 -0.010 0.000 0.217 200 G HA3 -0.238 3.716 3.960 -0.010 0.000 0.217 200 G C 1.093 175.975 174.900 -0.030 0.000 1.150 200 G CA 0.428 45.528 45.100 -0.001 0.000 0.776 200 G HN 0.332 nan 8.290 nan 0.000 0.542 201 E N -0.295 119.866 120.200 -0.065 0.000 2.077 201 E HA -0.140 4.204 4.350 -0.010 0.000 0.193 201 E C 2.218 178.679 176.600 -0.233 0.000 0.989 201 E CA 0.801 57.098 56.400 -0.172 0.000 0.800 201 E CB -0.191 29.361 29.700 -0.247 0.000 0.746 201 E HN 0.671 nan 8.360 nan 0.000 0.452 202 W N 1.653 122.888 121.300 -0.108 0.000 2.355 202 W HA -0.123 4.532 4.660 -0.009 0.000 0.309 202 W C 2.374 178.822 176.519 -0.119 0.000 1.206 202 W CA 0.836 58.116 57.345 -0.108 0.000 1.284 202 W CB -0.105 29.308 29.460 -0.078 0.000 1.145 202 W HN -0.048 nan 8.180 nan 0.000 0.502 203 K N 0.038 120.498 120.400 0.099 0.000 2.074 203 K HA -0.216 4.098 4.320 -0.010 0.000 0.209 203 K C 1.473 178.038 176.600 -0.059 0.000 1.048 203 K CA 1.913 58.200 56.287 0.001 0.000 0.926 203 K CB -0.474 32.022 32.500 -0.006 0.000 0.713 203 K HN 0.083 nan 8.250 nan 0.000 0.444 204 D N 0.869 121.222 120.400 -0.078 0.000 2.097 204 D HA -0.168 4.466 4.640 -0.010 0.000 0.195 204 D C 1.838 178.054 176.300 -0.141 0.000 0.989 204 D CA 0.756 54.693 54.000 -0.105 0.000 0.827 204 D CB -0.272 40.459 40.800 -0.114 0.000 0.966 204 D HN 0.049 nan 8.370 nan 0.000 0.456 205 L N 0.767 121.871 121.223 -0.198 0.000 2.042 205 L HA -0.116 4.218 4.340 -0.010 0.000 0.210 205 L C 2.114 178.867 176.870 -0.195 0.000 1.076 205 L CA 1.370 56.057 54.840 -0.256 0.000 0.749 205 L CB -0.461 41.318 42.059 -0.466 0.000 0.893 205 L HN -0.009 nan 8.230 nan 0.000 0.432 206 I N -0.378 120.086 120.570 -0.177 0.000 2.226 206 I HA -0.301 3.863 4.170 -0.010 0.000 0.245 206 I C 2.603 178.611 176.117 -0.182 0.000 1.100 206 I CA 1.227 62.370 61.300 -0.261 0.000 1.374 206 I CB -0.632 37.176 38.000 -0.320 0.000 1.057 206 I HN 0.386 nan 8.210 nan 0.000 0.413 207 A N 0.184 122.924 122.820 -0.134 0.000 1.902 207 A HA -0.206 4.107 4.320 -0.010 0.000 0.217 207 A C 2.388 179.922 177.584 -0.084 0.000 1.181 207 A CA 2.461 54.438 52.037 -0.099 0.000 0.623 207 A CB -1.098 17.854 19.000 -0.080 0.000 0.818 207 A HN 0.380 nan 8.150 nan 0.000 0.443 208 T N 0.559 115.059 114.554 -0.089 0.000 2.708 208 T HA -0.091 4.253 4.350 -0.010 0.000 0.266 208 T C 1.806 176.476 174.700 -0.050 0.000 1.037 208 T CA 1.515 63.574 62.100 -0.069 0.000 1.146 208 T CB -0.406 68.414 68.868 -0.080 0.000 0.865 208 T HN 0.366 nan 8.240 nan 0.000 0.435 209 L N 0.758 121.945 121.223 -0.059 0.000 2.131 209 L HA -0.054 4.280 4.340 -0.010 0.000 0.210 209 L C 2.975 179.842 176.870 -0.005 0.000 1.092 209 L CA 0.999 55.833 54.840 -0.011 0.000 0.759 209 L CB -0.641 41.411 42.059 -0.011 0.000 0.903 209 L HN 0.248 nan 8.230 nan 0.000 0.435 210 A N -0.377 122.416 122.820 -0.046 0.000 2.015 210 A HA -0.080 4.234 4.320 -0.010 0.000 0.219 210 A C 1.547 179.117 177.584 -0.024 0.000 1.163 210 A CA 0.907 52.919 52.037 -0.041 0.000 0.646 210 A CB -0.223 18.735 19.000 -0.070 0.000 0.806 210 A HN 0.201 nan 8.150 nan 0.000 0.448 211 K N -1.280 119.106 120.400 -0.023 0.000 2.127 211 K HA 0.656 4.970 4.320 -0.010 0.000 0.240 211 K C 0.123 176.720 176.600 -0.006 0.000 1.024 211 K CA 0.220 56.496 56.287 -0.017 0.000 0.918 211 K CB 1.123 33.610 32.500 -0.023 0.000 1.108 211 K HN 0.960 nan 8.250 nan 0.000 0.485 212 K N 0.000 120.397 120.400 -0.005 0.000 2.780 212 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 212 K CA 0.000 nan 56.287 nan 0.000 0.838 212 K CB 0.000 nan 32.500 nan 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543