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 2w52_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYHLEDNWV GSAFLSTFTH EAIADPTHGR VNYVDQATAL AKNLTYASGD DATA SEQUENCE TLILRADHTT TLSPSGPGRN SVRIRSIKTY TTHVAVFDVR HMPQGcGTWP DATA SEQUENCE AAWETDEGDW PNGGEVDIIE GVNDQSPNAM TLHTGANcAM PASRTMTGHA DATA SEQUENCE TNNNcDVNTD GNTGcGVQAP TANSYGPSFN ANGGGWYAME RTNSFIKVWF DATA SEQUENCE FPRNAGNVPN DIASGPATIN TDNWGTPTAF FPNTNcDIGS HFDANNIIIN DATA SEQUENCE LTFcGDWAGQ ASIFNGAGcP GScVDYVNNN PSAFANAYWD IASVRVYQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.419 177.584 -0.275 0.000 1.274 1 A CA 0.000 51.940 52.037 -0.162 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 T N 0.940 115.264 114.554 -0.382 0.000 2.806 2 T HA 0.638 4.989 4.350 0.000 0.000 0.290 2 T C -0.852 173.509 174.700 -0.566 0.000 0.966 2 T CA 0.508 62.394 62.100 -0.356 0.000 1.060 2 T CB 0.301 69.026 68.868 -0.239 0.000 0.927 2 T HN 0.258 nan 8.240 nan 0.000 0.485 3 Y N 0.622 120.705 120.300 -0.362 0.000 2.609 3 Y HA 0.559 5.110 4.550 0.000 0.000 0.342 3 Y C 0.082 175.742 175.900 -0.399 0.000 1.058 3 Y CA -1.256 56.695 58.100 -0.248 0.000 1.055 3 Y CB 1.850 40.264 38.460 -0.076 0.000 1.292 3 Y HN 0.675 nan 8.280 nan 0.000 0.476 4 H N 0.194 119.484 119.070 0.367 0.000 2.747 4 H HA 0.416 4.972 4.556 0.000 0.000 0.371 4 H C -1.344 174.144 175.328 0.265 0.000 1.161 4 H CA -1.097 55.136 56.048 0.308 0.000 1.167 4 H CB 1.724 31.570 29.762 0.141 0.000 1.732 4 H HN 0.463 nan 8.280 nan 0.000 0.544 5 L N 1.812 123.161 121.223 0.209 0.000 2.540 5 L HA -0.010 4.330 4.340 0.000 0.000 0.276 5 L C 1.065 177.835 176.870 -0.166 0.000 1.212 5 L CA 0.652 55.322 54.840 -0.283 0.000 0.893 5 L CB 0.379 42.270 42.059 -0.280 0.000 1.138 5 L HN 0.828 nan 8.230 nan 0.000 0.491 6 E N 2.088 122.125 120.200 -0.273 0.000 2.332 6 E HA 0.176 4.526 4.350 0.000 0.000 0.202 6 E C -0.733 175.717 176.600 -0.251 0.000 0.877 6 E CA 0.470 56.781 56.400 -0.150 0.000 0.979 6 E CB 0.541 30.226 29.700 -0.024 0.000 0.969 6 E HN 0.716 nan 8.360 nan 0.000 0.495 7 D N 0.001 120.104 120.400 -0.495 0.000 2.859 7 D HA 0.209 4.849 4.640 0.000 0.000 0.223 7 D C -1.392 174.362 176.300 -0.911 0.000 1.218 7 D CA -0.448 53.097 54.000 -0.757 0.000 0.850 7 D CB 1.538 41.627 40.800 -1.184 0.000 1.656 7 D HN 0.106 nan 8.370 nan 0.000 0.484 8 N N 2.210 120.448 118.700 -0.769 0.000 2.540 8 N HA 0.193 4.933 4.740 0.000 0.000 0.275 8 N C -1.259 174.002 175.510 -0.415 0.000 1.053 8 N CA -0.566 52.166 53.050 -0.530 0.000 0.876 8 N CB 1.264 39.578 38.487 -0.288 0.000 1.284 8 N HN 0.232 nan 8.380 nan 0.000 0.518 9 W N 3.832 124.968 121.300 -0.272 0.000 2.376 9 W HA 0.528 5.188 4.660 0.000 0.000 0.312 9 W C -0.688 175.574 176.519 -0.428 0.000 1.060 9 W CA -0.632 56.369 57.345 -0.574 0.000 1.221 9 W CB 1.374 30.158 29.460 -1.126 0.000 1.281 9 W HN 0.019 nan 8.180 nan 0.000 0.456 10 V N 2.823 122.718 119.914 -0.031 0.000 2.686 10 V HA 0.693 4.813 4.120 0.000 0.000 0.306 10 V C 0.732 176.965 176.094 0.231 0.000 1.065 10 V CA -0.010 62.408 62.300 0.196 0.000 0.894 10 V CB 1.129 33.027 31.823 0.124 0.000 1.004 10 V HN 0.885 nan 8.190 nan 0.000 0.424 11 G N 4.424 113.436 108.800 0.353 0.000 2.651 11 G HA2 -0.357 3.604 3.960 0.000 0.000 0.315 11 G HA3 -0.357 3.604 3.960 0.000 0.000 0.315 11 G C 1.322 176.352 174.900 0.217 0.000 1.258 11 G CA 1.292 46.522 45.100 0.217 0.000 1.002 11 G HN 1.693 nan 8.290 nan 0.000 0.551 12 S N 0.825 116.578 115.700 0.089 0.000 2.507 12 S HA 0.259 4.729 4.470 0.000 0.000 0.235 12 S C 2.545 177.192 174.600 0.077 0.000 0.988 12 S CA 1.671 59.906 58.200 0.058 0.000 0.944 12 S CB -0.401 62.804 63.200 0.009 0.000 0.762 12 S HN 1.970 nan 8.310 nan 0.000 0.526 13 A N 1.343 124.202 122.820 0.065 0.000 1.978 13 A HA 0.048 4.369 4.320 0.000 0.000 0.220 13 A C 1.751 179.302 177.584 -0.055 0.000 1.170 13 A CA 1.295 53.338 52.037 0.010 0.000 0.636 13 A CB -1.124 17.874 19.000 -0.003 0.000 0.810 13 A HN 0.564 nan 8.150 nan 0.000 0.448 14 F N 0.068 119.977 119.950 -0.067 0.000 2.269 14 F HA -0.111 4.417 4.527 0.000 0.000 0.301 14 F C 1.940 177.683 175.800 -0.095 0.000 1.082 14 F CA 1.088 58.946 58.000 -0.237 0.000 1.360 14 F CB -0.339 38.418 39.000 -0.405 0.000 1.041 14 F HN 0.125 nan 8.300 nan 0.000 0.512 15 L N -0.722 120.582 121.223 0.135 0.000 2.291 15 L HA -0.127 4.213 4.340 0.000 0.000 0.214 15 L C 2.188 179.108 176.870 0.084 0.000 1.120 15 L CA 1.360 56.268 54.840 0.113 0.000 0.799 15 L CB -0.652 41.450 42.059 0.071 0.000 0.925 15 L HN 0.204 nan 8.230 nan 0.000 0.446 16 S N -2.798 112.938 115.700 0.060 0.000 2.512 16 S HA -0.012 4.458 4.470 0.000 0.000 0.216 16 S C 1.573 176.194 174.600 0.034 0.000 1.006 16 S CA 0.355 58.582 58.200 0.044 0.000 0.915 16 S CB 0.003 63.225 63.200 0.038 0.000 0.824 16 S HN 0.436 nan 8.310 nan 0.000 0.497 17 T N -1.853 112.714 114.554 0.022 0.000 3.010 17 T HA 0.466 4.816 4.350 0.000 0.000 0.257 17 T C -0.141 174.492 174.700 -0.112 0.000 1.020 17 T CA -0.318 61.757 62.100 -0.042 0.000 0.938 17 T CB -0.249 68.538 68.868 -0.135 0.000 1.049 17 T HN 0.194 nan 8.240 nan 0.000 0.522 18 F N 2.357 122.152 119.950 -0.258 0.000 2.593 18 F HA 0.684 5.211 4.527 0.000 0.000 0.320 18 F C 0.445 176.189 175.800 -0.094 0.000 1.060 18 F CA -1.150 56.722 58.000 -0.214 0.000 0.940 18 F CB 2.043 40.917 39.000 -0.211 0.000 1.268 18 F HN 0.067 nan 8.300 nan 0.000 0.475 19 T N -2.196 112.398 114.554 0.067 0.000 2.932 19 T HA 0.544 4.894 4.350 0.000 0.000 0.289 19 T C -1.049 173.703 174.700 0.087 0.000 1.039 19 T CA -0.748 61.408 62.100 0.095 0.000 1.024 19 T CB 1.125 70.004 68.868 0.018 0.000 1.090 19 T HN 0.419 nan 8.240 nan 0.000 0.496 20 H N 0.802 119.871 119.070 -0.003 0.000 2.580 20 H HA 0.378 4.934 4.556 0.000 0.000 0.322 20 H C 0.064 175.360 175.328 -0.053 0.000 1.082 20 H CA -0.369 55.663 56.048 -0.027 0.000 1.383 20 H CB 0.602 30.361 29.762 -0.004 0.000 1.450 20 H HN 0.610 nan 8.280 nan 0.000 0.505 21 E N 2.043 122.221 120.200 -0.036 0.000 2.044 21 E HA 0.373 4.723 4.350 0.000 0.000 0.282 21 E C -0.472 176.113 176.600 -0.025 0.000 1.031 21 E CA -0.679 55.679 56.400 -0.070 0.000 0.824 21 E CB 0.910 30.509 29.700 -0.167 0.000 1.076 21 E HN 0.619 nan 8.360 nan 0.000 0.395 22 A N 5.715 128.558 122.820 0.039 0.000 3.015 22 A HA 0.352 4.672 4.320 0.000 0.000 0.293 22 A C 0.095 177.727 177.584 0.079 0.000 1.572 22 A CA -0.392 51.697 52.037 0.087 0.000 1.274 22 A CB -0.822 18.221 19.000 0.072 0.000 1.156 22 A HN 0.656 nan 8.150 nan 0.000 0.562 23 I N -1.979 118.659 120.570 0.113 0.000 2.892 23 I HA 0.850 5.020 4.170 0.000 0.000 0.306 23 I C 0.279 176.484 176.117 0.148 0.000 1.078 23 I CA -1.359 59.997 61.300 0.093 0.000 1.032 23 I CB 2.044 40.069 38.000 0.041 0.000 1.229 23 I HN 0.297 nan 8.210 nan 0.000 0.435 24 A N 2.615 125.482 122.820 0.078 0.000 2.540 24 A HA 0.053 4.373 4.320 0.000 0.000 0.239 24 A C -0.049 177.565 177.584 0.050 0.000 1.061 24 A CA 0.148 52.216 52.037 0.052 0.000 0.758 24 A CB -0.190 18.825 19.000 0.025 0.000 0.991 24 A HN 0.817 nan 8.150 nan 0.000 0.502 25 D N 2.934 123.342 120.400 0.013 0.000 2.412 25 D HA 0.184 4.824 4.640 0.000 0.000 0.257 25 D C -1.425 174.758 176.300 -0.194 0.000 1.217 25 D CA -1.361 52.627 54.000 -0.020 0.000 0.897 25 D CB 0.825 41.540 40.800 -0.141 0.000 1.132 25 D HN 0.190 nan 8.370 nan 0.000 0.493 26 P HA -0.107 nan 4.420 nan 0.000 0.219 26 P C 0.772 177.704 177.300 -0.614 0.000 1.146 26 P CA 1.266 64.149 63.100 -0.362 0.000 0.808 26 P CB 0.093 31.618 31.700 -0.291 0.000 0.779 27 T N -5.860 108.422 114.554 -0.455 0.000 3.163 27 T HA 0.120 4.470 4.350 0.000 0.000 0.252 27 T C 0.099 174.738 174.700 -0.102 0.000 1.056 27 T CA -0.328 61.606 62.100 -0.276 0.000 0.947 27 T CB -1.230 67.482 68.868 -0.260 0.000 1.016 27 T HN 0.212 nan 8.240 nan 0.000 0.554 28 H N -0.604 118.472 119.070 0.010 0.000 2.862 28 H HA -0.101 4.456 4.556 0.000 0.000 0.290 28 H C 0.984 176.334 175.328 0.037 0.000 1.211 28 H CA 0.291 56.354 56.048 0.025 0.000 1.140 28 H CB -1.832 27.955 29.762 0.041 0.000 1.341 28 H HN 0.709 nan 8.280 nan 0.000 0.392 29 G N 0.096 108.929 108.800 0.055 0.000 2.599 29 G HA2 0.326 4.286 3.960 0.000 0.000 0.264 29 G HA3 0.326 4.286 3.960 0.000 0.000 0.264 29 G C 0.239 175.156 174.900 0.028 0.000 1.200 29 G CA -0.831 44.312 45.100 0.072 0.000 0.896 29 G HN 0.245 nan 8.290 nan 0.000 0.536 30 R N -0.100 120.436 120.500 0.060 0.000 4.164 30 R HA 0.391 4.731 4.340 0.000 0.000 0.195 30 R C -0.794 175.492 176.300 -0.023 0.000 1.712 30 R CA -0.159 55.939 56.100 -0.003 0.000 1.457 30 R CB -0.726 29.555 30.300 -0.033 0.000 1.387 30 R HN 0.268 nan 8.270 nan 0.000 0.785 31 V N 2.261 122.133 119.914 -0.071 0.000 2.971 31 V HA 0.491 4.611 4.120 0.000 0.000 0.309 31 V C -1.588 174.391 176.094 -0.192 0.000 1.130 31 V CA -1.052 61.169 62.300 -0.132 0.000 0.964 31 V CB 2.634 34.260 31.823 -0.329 0.000 1.029 31 V HN 0.648 nan 8.190 nan 0.000 0.427 32 N N 3.770 122.385 118.700 -0.142 0.000 2.626 32 N HA 0.407 5.147 4.740 0.000 0.000 0.249 32 N C -1.673 173.849 175.510 0.020 0.000 1.021 32 N CA -0.370 52.642 53.050 -0.064 0.000 0.886 32 N CB 0.593 39.066 38.487 -0.022 0.000 1.149 32 N HN 0.548 nan 8.380 nan 0.000 0.517 33 Y N 2.417 122.746 120.300 0.048 0.000 2.537 33 Y HA 0.117 4.667 4.550 0.001 0.000 0.339 33 Y C 0.808 176.744 175.900 0.060 0.000 1.066 33 Y CA -0.740 57.395 58.100 0.058 0.000 1.357 33 Y CB 0.163 38.645 38.460 0.036 0.000 1.175 33 Y HN 0.242 nan 8.280 nan 0.000 0.525 34 V N 1.490 121.558 119.914 0.258 0.000 2.863 34 V HA 0.500 4.620 4.120 0.000 0.000 0.307 34 V C 0.144 176.321 176.094 0.137 0.000 1.061 34 V CA -1.164 61.229 62.300 0.154 0.000 1.024 34 V CB 1.494 33.384 31.823 0.112 0.000 1.049 34 V HN 0.669 nan 8.190 nan 0.000 0.471 35 D N 1.779 122.220 120.400 0.067 0.000 2.414 35 D HA 0.058 4.698 4.640 0.000 0.000 0.251 35 D C 0.958 177.189 176.300 -0.116 0.000 1.252 35 D CA 0.202 54.221 54.000 0.032 0.000 0.999 35 D CB 0.886 41.695 40.800 0.016 0.000 1.093 35 D HN 0.754 nan 8.370 nan 0.000 0.515 36 Q N -0.288 119.386 119.800 -0.211 0.000 2.050 36 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 36 Q C 2.029 177.836 176.000 -0.320 0.000 0.980 36 Q CA 1.953 57.417 55.803 -0.565 0.000 0.840 36 Q CB -0.427 28.138 28.738 -0.288 0.000 0.898 36 Q HN 0.611 nan 8.270 nan 0.000 0.424 37 A N -0.152 122.578 122.820 -0.150 0.000 1.902 37 A HA -0.186 4.134 4.320 0.000 0.000 0.217 37 A C 2.245 179.786 177.584 -0.072 0.000 1.181 37 A CA 1.963 53.947 52.037 -0.088 0.000 0.623 37 A CB -1.064 17.907 19.000 -0.048 0.000 0.818 37 A HN 0.508 nan 8.150 nan 0.000 0.443 38 T N 0.373 114.891 114.554 -0.061 0.000 2.708 38 T HA -0.025 4.325 4.350 0.000 0.000 0.266 38 T C 2.246 176.932 174.700 -0.024 0.000 1.037 38 T CA 1.636 63.720 62.100 -0.027 0.000 1.146 38 T CB -0.520 68.346 68.868 -0.003 0.000 0.865 38 T HN 0.608 nan 8.240 nan 0.000 0.435 39 A N 1.295 124.078 122.820 -0.061 0.000 1.883 39 A HA -0.035 4.285 4.320 0.000 0.000 0.217 39 A C 2.314 179.895 177.584 -0.006 0.000 1.186 39 A CA 1.370 53.395 52.037 -0.019 0.000 0.624 39 A CB -0.897 18.062 19.000 -0.068 0.000 0.822 39 A HN 0.482 nan 8.150 nan 0.000 0.444 40 L N -0.985 120.202 121.223 -0.060 0.000 2.093 40 L HA -0.131 4.209 4.340 0.000 0.000 0.208 40 L C 3.071 179.953 176.870 0.020 0.000 1.085 40 L CA 0.922 55.757 54.840 -0.008 0.000 0.755 40 L CB -0.532 41.505 42.059 -0.037 0.000 0.904 40 L HN 0.423 nan 8.230 nan 0.000 0.435 41 A N 0.161 122.982 122.820 0.002 0.000 1.933 41 A HA -0.180 4.140 4.320 0.000 0.000 0.218 41 A C 2.161 179.758 177.584 0.021 0.000 1.175 41 A CA 1.495 53.538 52.037 0.011 0.000 0.628 41 A CB -0.259 18.741 19.000 0.000 0.000 0.814 41 A HN 0.339 nan 8.150 nan 0.000 0.444 42 K N -1.161 119.253 120.400 0.024 0.000 2.404 42 K HA 0.046 4.366 4.320 0.000 0.000 0.194 42 K C 0.223 176.850 176.600 0.045 0.000 1.023 42 K CA 0.264 56.567 56.287 0.026 0.000 1.094 42 K CB 0.108 32.622 32.500 0.025 0.000 0.841 42 K HN 0.388 nan 8.250 nan 0.000 0.523 43 N N 1.096 119.838 118.700 0.069 0.000 2.725 43 N HA -0.179 4.561 4.740 0.000 0.000 0.249 43 N C 0.193 175.777 175.510 0.122 0.000 1.103 43 N CA 0.386 53.498 53.050 0.104 0.000 0.707 43 N CB -1.401 37.129 38.487 0.072 0.000 1.043 43 N HN 0.247 nan 8.380 nan 0.000 0.553 44 L N -2.106 119.193 121.223 0.127 0.000 2.341 44 L HA 0.088 4.428 4.340 0.000 0.000 0.214 44 L C 0.469 177.457 176.870 0.196 0.000 1.115 44 L CA 0.872 55.812 54.840 0.166 0.000 0.820 44 L CB 0.064 42.222 42.059 0.166 0.000 0.944 44 L HN 0.117 nan 8.230 nan 0.000 0.452 45 T N -0.877 113.789 114.554 0.185 0.000 2.848 45 T HA 0.433 4.784 4.350 0.000 0.000 0.285 45 T C -1.655 173.167 174.700 0.204 0.000 0.995 45 T CA -0.306 61.914 62.100 0.200 0.000 0.970 45 T CB 1.922 70.946 68.868 0.259 0.000 0.976 45 T HN -0.061 nan 8.240 nan 0.000 0.441 46 Y N 1.980 122.311 120.300 0.052 0.000 2.354 46 Y HA 0.602 5.152 4.550 0.000 0.000 0.330 46 Y C -1.308 174.612 175.900 0.034 0.000 1.011 46 Y CA -0.890 57.231 58.100 0.035 0.000 1.099 46 Y CB 1.192 39.664 38.460 0.020 0.000 1.179 46 Y HN 0.770 nan 8.280 nan 0.000 0.442 47 A N 4.623 127.145 122.820 -0.495 0.000 2.522 47 A HA 0.711 5.032 4.320 0.000 0.000 0.285 47 A C -1.161 176.224 177.584 -0.332 0.000 1.198 47 A CA -0.209 51.670 52.037 -0.262 0.000 0.742 47 A CB 0.906 19.869 19.000 -0.061 0.000 1.176 47 A HN 0.641 nan 8.150 nan 0.000 0.444 48 S N 1.397 116.926 115.700 -0.285 0.000 2.543 48 S HA 0.694 5.164 4.470 0.000 0.000 0.274 48 S C 0.580 175.169 174.600 -0.019 0.000 1.149 48 S CA 0.899 58.982 58.200 -0.195 0.000 0.866 48 S CB 0.947 63.930 63.200 -0.362 0.000 1.111 48 S HN 2.676 nan 8.310 nan 0.000 0.457 49 G N 3.812 112.621 108.800 0.016 0.000 2.622 49 G HA2 -0.292 3.668 3.960 0.000 0.000 0.307 49 G HA3 -0.292 3.668 3.960 0.000 0.000 0.307 49 G C -0.007 174.937 174.900 0.073 0.000 1.226 49 G CA 0.989 46.121 45.100 0.053 0.000 0.997 49 G HN 1.264 nan 8.290 nan 0.000 0.551 50 D N 0.617 121.071 120.400 0.091 0.000 2.615 50 D HA 0.405 5.046 4.640 0.000 0.000 0.236 50 D C 0.380 176.760 176.300 0.134 0.000 1.233 50 D CA 0.610 54.678 54.000 0.112 0.000 0.829 50 D CB -0.065 40.795 40.800 0.101 0.000 1.024 50 D HN 0.454 nan 8.370 nan 0.000 0.490 51 T N 0.592 115.225 114.554 0.132 0.000 2.916 51 T HA 0.455 4.805 4.350 0.000 0.000 0.298 51 T C -1.111 173.658 174.700 0.114 0.000 1.031 51 T CA -0.717 61.468 62.100 0.143 0.000 0.993 51 T CB 2.021 70.990 68.868 0.168 0.000 1.045 51 T HN 0.099 nan 8.240 nan 0.000 0.454 52 L N 4.537 125.805 121.223 0.074 0.000 2.333 52 L HA 0.675 5.015 4.340 0.000 0.000 0.280 52 L C -1.382 175.520 176.870 0.055 0.000 1.004 52 L CA -0.685 54.132 54.840 -0.037 0.000 0.820 52 L CB 0.778 42.596 42.059 -0.403 0.000 1.247 52 L HN 0.514 nan 8.230 nan 0.000 0.416 53 I N 6.542 127.191 120.570 0.131 0.000 2.378 53 I HA 0.395 4.565 4.170 0.000 0.000 0.291 53 I C -0.638 175.590 176.117 0.184 0.000 0.992 53 I CA -0.489 60.929 61.300 0.197 0.000 1.154 53 I CB 1.541 39.649 38.000 0.180 0.000 1.315 53 I HN 0.549 nan 8.210 nan 0.000 0.448 54 L N 7.310 128.688 121.223 0.258 0.000 2.343 54 L HA 0.603 4.944 4.340 0.000 0.000 0.278 54 L C -0.168 176.921 176.870 0.364 0.000 0.996 54 L CA -0.666 54.332 54.840 0.263 0.000 0.831 54 L CB 1.590 43.771 42.059 0.204 0.000 1.232 54 L HN 0.666 nan 8.230 nan 0.000 0.413 55 R N 2.467 123.149 120.500 0.304 0.000 2.808 55 R HA 0.924 5.264 4.340 0.000 0.000 0.272 55 R C -1.051 175.431 176.300 0.303 0.000 0.995 55 R CA -0.848 55.442 56.100 0.316 0.000 0.917 55 R CB 1.770 32.237 30.300 0.278 0.000 1.217 55 R HN 0.466 nan 8.270 nan 0.000 0.471 56 A N 0.845 123.869 122.820 0.340 0.000 2.322 56 A HA 0.196 4.516 4.320 0.000 0.000 0.269 56 A C -0.402 177.365 177.584 0.305 0.000 1.094 56 A CA -0.453 51.798 52.037 0.357 0.000 0.807 56 A CB 0.455 19.775 19.000 0.533 0.000 1.047 56 A HN 0.825 nan 8.150 nan 0.000 0.487 57 D N 0.819 121.329 120.400 0.184 0.000 2.493 57 D HA -0.053 4.587 4.640 0.000 0.000 0.240 57 D C 0.341 176.735 176.300 0.157 0.000 1.142 57 D CA 0.451 54.509 54.000 0.098 0.000 0.872 57 D CB 0.267 41.072 40.800 0.008 0.000 1.173 57 D HN 0.674 nan 8.370 nan 0.000 0.467 58 H N 1.156 120.289 119.070 0.106 0.000 2.567 58 H HA 0.171 4.727 4.556 0.000 0.000 0.267 58 H C 0.341 175.713 175.328 0.075 0.000 1.148 58 H CA -0.028 56.104 56.048 0.140 0.000 1.031 58 H CB -0.170 29.690 29.762 0.163 0.000 1.691 58 H HN 0.395 nan 8.280 nan 0.000 0.588 59 T N -2.884 111.573 114.554 -0.163 0.000 2.980 59 T HA 0.130 4.480 4.350 0.000 0.000 0.252 59 T C 0.668 175.326 174.700 -0.071 0.000 0.962 59 T CA 0.078 62.093 62.100 -0.141 0.000 0.932 59 T CB 0.100 68.834 68.868 -0.222 0.000 1.188 59 T HN 0.103 nan 8.240 nan 0.000 0.500 60 T N 3.365 117.881 114.554 -0.063 0.000 2.806 60 T HA 0.494 4.844 4.350 0.000 0.000 0.290 60 T C -0.387 174.285 174.700 -0.046 0.000 0.966 60 T CA -0.191 61.877 62.100 -0.053 0.000 1.060 60 T CB 1.335 70.169 68.868 -0.058 0.000 0.927 60 T HN 0.166 nan 8.240 nan 0.000 0.485 61 T N 4.732 119.261 114.554 -0.042 0.000 2.743 61 T HA 0.378 4.728 4.350 0.000 0.000 0.293 61 T C 0.417 175.087 174.700 -0.049 0.000 0.945 61 T CA -0.554 61.520 62.100 -0.043 0.000 1.030 61 T CB 0.128 68.974 68.868 -0.036 0.000 0.912 61 T HN 0.328 nan 8.240 nan 0.000 0.483 62 L N 2.714 123.901 121.223 -0.061 0.000 2.349 62 L HA 0.286 4.626 4.340 0.000 0.000 0.275 62 L C 0.881 177.723 176.870 -0.048 0.000 1.115 62 L CA -0.669 54.133 54.840 -0.063 0.000 0.820 62 L CB 0.626 42.632 42.059 -0.088 0.000 1.135 62 L HN 0.577 nan 8.230 nan 0.000 0.445 63 S N 4.216 119.891 115.700 -0.041 0.000 2.515 63 S HA 0.060 4.530 4.470 0.000 0.000 0.285 63 S C -1.228 173.352 174.600 -0.033 0.000 1.265 63 S CA -0.939 57.242 58.200 -0.032 0.000 1.079 63 S CB 0.741 63.925 63.200 -0.026 0.000 0.877 63 S HN 0.527 nan 8.310 nan 0.000 0.493 64 P HA -0.047 nan 4.420 nan 0.000 0.218 64 P C 0.953 178.239 177.300 -0.023 0.000 1.149 64 P CA 0.892 63.975 63.100 -0.027 0.000 0.817 64 P CB 0.157 31.845 31.700 -0.021 0.000 0.785 65 S N -0.973 114.715 115.700 -0.019 0.000 2.558 65 S HA 0.192 4.662 4.470 0.000 0.000 0.217 65 S C 1.309 175.899 174.600 -0.016 0.000 0.975 65 S CA 0.263 58.453 58.200 -0.015 0.000 0.912 65 S CB -0.503 62.690 63.200 -0.012 0.000 0.776 65 S HN 0.269 nan 8.310 nan 0.000 0.526 66 G N 1.941 110.729 108.800 -0.021 0.000 2.543 66 G HA2 0.483 4.443 3.960 0.000 0.000 0.290 66 G HA3 0.483 4.443 3.960 0.000 0.000 0.290 66 G C -2.696 172.187 174.900 -0.028 0.000 1.310 66 G CA -1.205 43.882 45.100 -0.022 0.000 1.025 66 G HN 0.146 nan 8.290 nan 0.000 0.502 67 P HA 0.252 nan 4.420 nan 0.000 0.271 67 P C 0.744 178.011 177.300 -0.055 0.000 1.244 67 P CA -0.090 62.990 63.100 -0.033 0.000 0.793 67 P CB 0.330 32.016 31.700 -0.024 0.000 0.984 68 G N -0.015 108.744 108.800 -0.069 0.000 2.525 68 G HA2 0.178 4.138 3.960 0.000 0.000 0.276 68 G HA3 0.178 4.138 3.960 0.000 0.000 0.276 68 G C -0.460 174.359 174.900 -0.135 0.000 1.388 68 G CA -0.587 44.449 45.100 -0.106 0.000 1.050 68 G HN 0.527 nan 8.290 nan 0.000 0.520 69 R N 0.035 120.395 120.500 -0.232 0.000 2.442 69 R HA 0.045 4.385 4.340 0.000 0.000 0.291 69 R C -0.256 175.982 176.300 -0.104 0.000 1.069 69 R CA -0.435 55.490 56.100 -0.291 0.000 1.022 69 R CB 0.038 29.889 30.300 -0.748 0.000 0.976 69 R HN 0.426 nan 8.270 nan 0.000 0.443 70 N N 1.575 120.249 118.700 -0.043 0.000 2.458 70 N HA 0.030 4.770 4.740 0.000 0.000 0.258 70 N C -0.675 174.922 175.510 0.145 0.000 1.219 70 N CA 0.415 53.493 53.050 0.048 0.000 0.902 70 N CB 1.415 39.930 38.487 0.046 0.000 1.076 70 N HN 0.587 nan 8.380 nan 0.000 0.455 71 S N -0.141 115.681 115.700 0.204 0.000 2.703 71 S HA 0.708 5.178 4.470 0.000 0.000 0.273 71 S C -1.587 173.251 174.600 0.396 0.000 1.178 71 S CA -0.682 57.697 58.200 0.298 0.000 0.838 71 S CB 0.397 63.784 63.200 0.313 0.000 1.178 71 S HN 0.316 nan 8.310 nan 0.000 0.494 72 V N 0.263 120.420 119.914 0.406 0.000 2.962 72 V HA 0.908 5.028 4.120 0.000 0.000 0.313 72 V C -0.923 175.212 176.094 0.070 0.000 1.099 72 V CA -0.914 61.561 62.300 0.292 0.000 0.971 72 V CB 1.770 33.729 31.823 0.228 0.000 1.028 72 V HN 1.029 nan 8.190 nan 0.000 0.430 73 R N 3.486 123.820 120.500 -0.276 0.000 2.539 73 R HA 0.689 5.029 4.340 0.000 0.000 0.295 73 R C -1.010 175.075 176.300 -0.358 0.000 1.138 73 R CA -0.577 55.246 56.100 -0.462 0.000 0.936 73 R CB 1.422 31.098 30.300 -1.040 0.000 1.182 73 R HN 1.060 nan 8.270 nan 0.000 0.459 74 I N 0.110 120.498 120.570 -0.303 0.000 2.498 74 I HA 0.628 4.798 4.170 0.000 0.000 0.301 74 I C -0.726 175.373 176.117 -0.031 0.000 0.984 74 I CA -0.924 60.234 61.300 -0.237 0.000 1.204 74 I CB 1.753 39.551 38.000 -0.336 0.000 1.362 74 I HN 0.569 nan 8.210 nan 0.000 0.471 75 R N 3.998 124.487 120.500 -0.018 0.000 2.575 75 R HA 0.434 4.775 4.340 0.000 0.000 0.293 75 R C -0.585 175.359 176.300 -0.594 0.000 0.983 75 R CA -0.490 55.477 56.100 -0.221 0.000 0.887 75 R CB 1.889 32.044 30.300 -0.242 0.000 1.184 75 R HN 0.995 nan 8.270 nan 0.000 0.445 76 S N 3.669 118.708 115.700 -1.102 0.000 2.560 76 S HA 0.077 4.548 4.470 0.000 0.000 0.284 76 S C 1.449 175.651 174.600 -0.663 0.000 1.327 76 S CA -0.499 56.785 58.200 -1.526 0.000 1.055 76 S CB 0.635 63.196 63.200 -1.065 0.000 0.868 76 S HN 0.669 nan 8.310 nan 0.000 0.506 77 I N 1.178 121.443 120.570 -0.509 0.000 2.286 77 I HA -0.063 4.108 4.170 0.000 0.000 0.245 77 I C 1.346 177.326 176.117 -0.229 0.000 1.104 77 I CA 0.950 62.090 61.300 -0.267 0.000 1.397 77 I CB -0.155 37.744 38.000 -0.169 0.000 1.072 77 I HN 0.626 nan 8.210 nan 0.000 0.417 78 K N 1.031 121.302 120.400 -0.215 0.000 2.258 78 K HA 0.169 4.489 4.320 0.000 0.000 0.264 78 K C 0.170 176.485 176.600 -0.475 0.000 1.007 78 K CA 0.027 56.131 56.287 -0.305 0.000 0.941 78 K CB 0.717 33.068 32.500 -0.249 0.000 0.966 78 K HN 0.168 nan 8.250 nan 0.000 0.480 79 T N -1.302 112.878 114.554 -0.625 0.000 2.942 79 T HA 0.566 4.916 4.350 0.000 0.000 0.289 79 T C -1.023 173.123 174.700 -0.925 0.000 1.044 79 T CA -0.819 60.936 62.100 -0.576 0.000 1.023 79 T CB 0.616 69.329 68.868 -0.258 0.000 1.123 79 T HN 0.393 nan 8.240 nan 0.000 0.512 80 Y N -0.613 119.599 120.300 -0.145 0.000 2.534 80 Y HA 0.578 5.128 4.550 0.000 0.000 0.345 80 Y C 1.203 177.043 175.900 -0.100 0.000 1.031 80 Y CA -0.751 57.195 58.100 -0.257 0.000 1.022 80 Y CB 2.469 40.435 38.460 -0.823 0.000 1.292 80 Y HN 1.043 nan 8.280 nan 0.000 0.459 81 T N -3.526 111.129 114.554 0.168 0.000 3.066 81 T HA 0.192 4.542 4.350 0.000 0.000 0.176 81 T C 0.179 175.106 174.700 0.378 0.000 0.826 81 T CA -0.096 62.145 62.100 0.234 0.000 1.280 81 T CB -0.281 68.676 68.868 0.148 0.000 2.214 81 T HN 0.378 nan 8.240 nan 0.000 0.399 82 T N 3.240 117.964 114.554 0.284 0.000 2.737 82 T HA 0.519 4.869 4.350 0.000 0.000 0.296 82 T C -0.541 174.401 174.700 0.403 0.000 0.922 82 T CA -0.274 61.990 62.100 0.275 0.000 1.079 82 T CB -0.388 68.591 68.868 0.185 0.000 0.892 82 T HN 0.831 nan 8.240 nan 0.000 0.514 83 H N 0.228 119.377 119.070 0.131 0.000 2.917 83 H HA 0.517 5.073 4.556 0.000 0.000 0.299 83 H C -2.120 173.115 175.328 -0.156 0.000 1.418 83 H CA -0.901 55.172 56.048 0.041 0.000 1.138 83 H CB 0.372 30.182 29.762 0.080 0.000 1.830 83 H HN 0.290 nan 8.280 nan 0.000 0.514 84 V N 0.587 120.315 119.914 -0.309 0.000 2.540 84 V HA 0.720 4.840 4.120 0.000 0.000 0.302 84 V C 0.079 176.202 176.094 0.047 0.000 1.035 84 V CA -0.255 61.891 62.300 -0.257 0.000 0.873 84 V CB 1.111 32.714 31.823 -0.367 0.000 0.992 84 V HN 1.046 nan 8.190 nan 0.000 0.428 85 A N 4.449 127.338 122.820 0.114 0.000 2.331 85 A HA 0.899 5.219 4.320 0.000 0.000 0.320 85 A C -0.948 176.783 177.584 0.244 0.000 1.138 85 A CA -0.546 51.581 52.037 0.151 0.000 0.790 85 A CB 1.570 20.725 19.000 0.257 0.000 1.206 85 A HN 0.697 nan 8.150 nan 0.000 0.470 86 V N 2.331 122.305 119.914 0.100 0.000 2.588 86 V HA 0.515 4.635 4.120 0.000 0.000 0.304 86 V C -1.198 174.972 176.094 0.128 0.000 1.042 86 V CA -0.273 62.191 62.300 0.273 0.000 0.877 86 V CB 1.237 33.229 31.823 0.282 0.000 0.996 86 V HN 0.736 nan 8.190 nan 0.000 0.425 87 F N 2.426 122.638 119.950 0.437 0.000 2.427 87 F HA 0.460 4.987 4.527 0.000 0.000 0.348 87 F C 0.077 176.139 175.800 0.438 0.000 1.125 87 F CA -0.566 57.685 58.000 0.417 0.000 0.989 87 F CB 1.624 40.868 39.000 0.407 0.000 1.165 87 F HN 0.418 nan 8.300 nan 0.000 0.442 88 D N 4.144 124.828 120.400 0.472 0.000 2.443 88 D HA 0.358 4.998 4.640 0.000 0.000 0.221 88 D C -1.155 175.268 176.300 0.205 0.000 1.097 88 D CA -0.100 54.042 54.000 0.237 0.000 0.865 88 D CB 1.215 42.175 40.800 0.266 0.000 1.034 88 D HN 0.200 nan 8.370 nan 0.000 0.511 89 V N 6.151 126.194 119.914 0.216 0.000 2.409 89 V HA 0.350 4.470 4.120 0.000 0.000 0.291 89 V C 1.470 177.698 176.094 0.222 0.000 1.020 89 V CA -0.662 61.868 62.300 0.384 0.000 0.848 89 V CB 1.633 33.888 31.823 0.719 0.000 0.990 89 V HN 0.464 nan 8.190 nan 0.000 0.430 90 R N 1.531 122.151 120.500 0.198 0.000 2.173 90 R HA 0.190 4.530 4.340 0.000 0.000 0.208 90 R C 0.512 176.903 176.300 0.153 0.000 1.035 90 R CA 0.493 56.641 56.100 0.079 0.000 1.004 90 R CB 0.282 30.655 30.300 0.121 0.000 0.917 90 R HN 0.724 nan 8.270 nan 0.000 0.462 91 H N 0.080 119.277 119.070 0.212 0.000 3.085 91 H HA 0.256 4.812 4.556 0.000 0.000 0.356 91 H C -1.433 173.937 175.328 0.071 0.000 1.178 91 H CA -0.642 55.468 56.048 0.104 0.000 1.214 91 H CB 1.690 31.396 29.762 -0.092 0.000 1.881 91 H HN -0.039 nan 8.280 nan 0.000 0.538 92 M N 2.489 121.870 119.600 -0.365 0.000 2.662 92 M HA 0.639 5.119 4.480 0.000 0.000 0.310 92 M C -3.002 172.771 176.300 -0.877 0.000 1.204 92 M CA -2.102 52.667 55.300 -0.884 0.000 0.891 92 M CB 2.716 34.565 32.600 -1.252 0.000 1.732 92 M HN 0.135 nan 8.290 nan 0.000 0.467 93 P HA 0.060 nan 4.420 nan 0.000 0.265 93 P C -1.589 175.452 177.300 -0.431 0.000 1.193 93 P CA 0.199 62.986 63.100 -0.522 0.000 0.765 93 P CB 0.387 31.819 31.700 -0.447 0.000 0.823 94 Q N 1.676 121.342 119.800 -0.224 0.000 2.433 94 Q HA 0.841 5.181 4.340 0.000 0.000 0.279 94 Q C -0.641 175.381 176.000 0.037 0.000 1.105 94 Q CA -1.231 54.481 55.803 -0.152 0.000 0.815 94 Q CB 2.341 30.963 28.738 -0.193 0.000 1.403 94 Q HN 0.569 nan 8.270 nan 0.000 0.435 95 G N -0.218 108.611 108.800 0.048 0.000 2.316 95 G HA2 0.012 3.972 3.960 0.000 0.000 0.468 95 G HA3 0.012 3.972 3.960 0.000 0.000 0.468 95 G C -0.831 174.174 174.900 0.175 0.000 1.523 95 G CA -0.892 44.277 45.100 0.114 0.000 0.972 95 G HN 0.846 nan 8.290 nan 0.000 0.667 96 c N 1.047 119.695 118.600 0.080 0.000 2.596 96 c HA 0.486 5.056 4.570 0.000 0.000 0.414 96 c C 2.018 176.397 174.090 0.481 0.000 1.396 96 c CA 2.170 58.508 56.329 0.014 0.000 1.698 96 c CB -0.192 41.984 42.510 -0.557 0.000 2.572 96 c HN 2.655 nan 8.230 nan 0.000 0.604 97 G N 3.018 112.133 108.800 0.524 0.000 2.217 97 G HA2 -0.219 3.741 3.960 0.000 0.000 0.246 97 G HA3 -0.219 3.741 3.960 0.000 0.000 0.246 97 G C 0.154 175.315 174.900 0.434 0.000 0.990 97 G CA 0.360 45.813 45.100 0.589 0.000 0.627 97 G HN 1.072 nan 8.290 nan 0.000 0.522 98 T N -2.264 112.494 114.554 0.340 0.000 2.919 98 T HA 0.437 4.787 4.350 0.000 0.000 0.302 98 T C -0.280 174.457 174.700 0.062 0.000 1.031 98 T CA 0.243 62.403 62.100 0.100 0.000 1.127 98 T CB 1.965 70.871 68.868 0.064 0.000 0.952 98 T HN 1.063 nan 8.240 nan 0.000 0.540 99 W N 6.627 127.765 121.300 -0.270 0.000 2.387 99 W HA 0.414 5.074 4.660 -0.000 0.000 0.285 99 W C -3.048 173.364 176.519 -0.177 0.000 1.011 99 W CA -3.184 54.020 57.345 -0.235 0.000 1.576 99 W CB 0.888 30.220 29.460 -0.214 0.000 1.540 99 W HN 0.558 nan 8.180 nan 0.000 0.383 100 P HA 0.642 nan 4.420 nan 0.000 0.279 100 P C -1.001 176.453 177.300 0.258 0.000 1.252 100 P CA -0.148 63.020 63.100 0.113 0.000 0.811 100 P CB 2.439 34.025 31.700 -0.190 0.000 1.035 101 A N 0.779 123.834 122.820 0.392 0.000 2.547 101 A HA 0.713 5.033 4.320 0.000 0.000 0.297 101 A C -1.466 176.345 177.584 0.379 0.000 1.056 101 A CA -0.633 51.575 52.037 0.286 0.000 0.688 101 A CB 1.386 20.297 19.000 -0.148 0.000 1.282 101 A HN 0.538 nan 8.150 nan 0.000 0.400 102 A N 2.508 125.466 122.820 0.231 0.000 2.330 102 A HA 0.918 5.238 4.320 0.000 0.000 0.313 102 A C -0.650 177.069 177.584 0.225 0.000 1.124 102 A CA -0.411 51.643 52.037 0.028 0.000 0.774 102 A CB 0.581 19.276 19.000 -0.508 0.000 1.198 102 A HN 1.913 nan 8.150 nan 0.000 0.465 103 W N 0.731 122.016 121.300 -0.025 0.000 2.895 103 W HA 0.678 5.338 4.660 0.000 0.000 0.377 103 W C -1.366 175.267 176.519 0.190 0.000 1.191 103 W CA -0.834 56.564 57.345 0.090 0.000 1.179 103 W CB 0.214 29.733 29.460 0.098 0.000 1.469 103 W HN 0.629 nan 8.180 nan 0.000 0.577 104 E N 0.518 120.913 120.200 0.325 0.000 2.293 104 E HA 0.631 4.981 4.350 0.000 0.000 0.270 104 E C -1.122 175.605 176.600 0.211 0.000 0.879 104 E CA -0.640 55.853 56.400 0.154 0.000 0.756 104 E CB 3.101 32.993 29.700 0.319 0.000 1.208 104 E HN 0.397 nan 8.360 nan 0.000 0.428 105 T N 0.315 114.888 114.554 0.032 0.000 2.718 105 T HA 0.141 4.491 4.350 0.000 0.000 0.306 105 T C -2.070 172.676 174.700 0.076 0.000 1.485 105 T CA -0.687 61.510 62.100 0.162 0.000 0.997 105 T CB 1.650 70.688 68.868 0.282 0.000 1.504 105 T HN 0.406 nan 8.240 nan 0.000 0.497 106 D N 1.133 121.612 120.400 0.131 0.000 2.472 106 D HA 0.354 4.994 4.640 0.000 0.000 0.234 106 D C 0.885 177.265 176.300 0.134 0.000 1.088 106 D CA -0.248 53.800 54.000 0.079 0.000 0.882 106 D CB 1.237 42.075 40.800 0.063 0.000 1.037 106 D HN 0.581 nan 8.370 nan 0.000 0.520 107 E N 1.627 121.869 120.200 0.069 0.000 2.153 107 E HA -0.106 4.244 4.350 0.000 0.000 0.194 107 E C 1.886 178.550 176.600 0.107 0.000 0.988 107 E CA 0.993 57.445 56.400 0.086 0.000 0.811 107 E CB 0.183 29.874 29.700 -0.015 0.000 0.746 107 E HN 0.602 nan 8.360 nan 0.000 0.466 108 G N 1.574 110.411 108.800 0.061 0.000 2.471 108 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 108 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 108 G C 0.847 175.788 174.900 0.067 0.000 1.125 108 G CA 1.230 46.358 45.100 0.048 0.000 0.775 108 G HN 0.335 nan 8.290 nan 0.000 0.548 109 D N -2.127 118.326 120.400 0.089 0.000 2.620 109 D HA 0.011 4.651 4.640 0.000 0.000 0.260 109 D C 0.038 176.400 176.300 0.104 0.000 1.367 109 D CA -1.265 52.778 54.000 0.072 0.000 0.805 109 D CB -0.995 39.815 40.800 0.016 0.000 1.096 109 D HN 0.274 nan 8.370 nan 0.000 0.488 110 W N 3.168 124.464 121.300 -0.007 0.000 2.257 110 W HA 0.193 4.853 4.660 0.000 0.000 0.337 110 W C -1.334 175.186 176.519 0.001 0.000 1.321 110 W CA -0.782 56.564 57.345 0.002 0.000 1.267 110 W CB 0.925 30.402 29.460 0.029 0.000 1.187 110 W HN -0.049 nan 8.180 nan 0.000 0.565 111 P HA 0.013 nan 4.420 nan 0.000 0.262 111 P C 0.330 177.273 177.300 -0.595 0.000 1.304 111 P CA 0.492 62.807 63.100 -1.308 0.000 0.859 111 P CB 0.375 31.173 31.700 -1.502 0.000 1.310 112 N N 0.691 119.195 118.700 -0.326 0.000 2.459 112 N HA -0.032 4.708 4.740 0.000 0.000 0.181 112 N C 1.733 177.114 175.510 -0.215 0.000 1.046 112 N CA 1.073 53.979 53.050 -0.239 0.000 0.904 112 N CB -0.400 37.995 38.487 -0.152 0.000 0.964 112 N HN 0.269 nan 8.380 nan 0.000 0.444 113 G N -0.577 108.114 108.800 -0.181 0.000 3.189 113 G HA2 0.415 4.375 3.960 0.000 0.000 0.225 113 G HA3 0.415 4.375 3.960 0.000 0.000 0.225 113 G C 0.593 175.338 174.900 -0.259 0.000 1.159 113 G CA 0.268 45.288 45.100 -0.132 0.000 0.763 113 G HN 0.472 nan 8.290 nan 0.000 0.549 114 G N -0.460 108.046 108.800 -0.489 0.000 2.758 114 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 114 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 114 G C -0.704 174.032 174.900 -0.273 0.000 1.389 114 G CA -0.085 44.444 45.100 -0.951 0.000 0.845 114 G HN 0.738 nan 8.290 nan 0.000 0.572 115 E N -1.448 118.725 120.200 -0.044 0.000 2.321 115 E HA 0.524 4.875 4.350 0.000 0.000 0.281 115 E C -1.538 175.420 176.600 0.598 0.000 0.910 115 E CA -0.873 55.805 56.400 0.463 0.000 0.770 115 E CB 2.271 32.332 29.700 0.601 0.000 1.225 115 E HN 1.392 nan 8.360 nan 0.000 0.417 116 V N 4.262 124.541 119.914 0.607 0.000 2.407 116 V HA 0.402 4.522 4.120 0.000 0.000 0.291 116 V C -1.491 174.859 176.094 0.426 0.000 1.018 116 V CA -0.559 61.989 62.300 0.413 0.000 0.842 116 V CB 1.597 33.579 31.823 0.265 0.000 0.996 116 V HN 0.696 nan 8.190 nan 0.000 0.426 117 D N 6.752 127.360 120.400 0.346 0.000 2.313 117 D HA 0.376 5.016 4.640 0.000 0.000 0.239 117 D C 0.827 177.259 176.300 0.220 0.000 1.142 117 D CA 0.029 54.212 54.000 0.305 0.000 0.847 117 D CB 2.202 43.148 40.800 0.244 0.000 1.082 117 D HN 0.513 nan 8.370 nan 0.000 0.480 118 I N 1.260 121.930 120.570 0.166 0.000 2.729 118 I HA 0.092 4.262 4.170 0.000 0.000 0.256 118 I C 0.800 176.811 176.117 -0.177 0.000 1.115 118 I CA 0.528 61.864 61.300 0.060 0.000 1.446 118 I CB 0.340 38.349 38.000 0.016 0.000 1.176 118 I HN 0.138 nan 8.210 nan 0.000 0.446 119 I N 1.044 121.471 120.570 -0.239 0.000 2.436 119 I HA 0.408 4.578 4.170 0.000 0.000 0.289 119 I C -0.620 175.503 176.117 0.010 0.000 1.010 119 I CA -0.302 60.816 61.300 -0.303 0.000 1.098 119 I CB 1.911 39.703 38.000 -0.347 0.000 1.266 119 I HN 0.101 nan 8.210 nan 0.000 0.434 120 E N 3.995 124.222 120.200 0.046 0.000 2.422 120 E HA 0.662 5.012 4.350 0.000 0.000 0.289 120 E C -1.400 175.115 176.600 -0.142 0.000 0.985 120 E CA -0.544 55.929 56.400 0.121 0.000 0.812 120 E CB 2.501 32.334 29.700 0.221 0.000 1.226 120 E HN 0.823 nan 8.360 nan 0.000 0.419 121 G N 0.635 109.278 108.800 -0.260 0.000 2.489 121 G HA2 0.583 4.543 3.960 0.000 0.000 0.305 121 G HA3 0.583 4.543 3.960 0.000 0.000 0.305 121 G C -1.331 173.118 174.900 -0.753 0.000 1.311 121 G CA -0.011 44.567 45.100 -0.871 0.000 0.813 121 G HN 0.909 nan 8.290 nan 0.000 0.480 122 V N -3.400 115.995 119.914 -0.866 0.000 2.971 122 V HA 0.748 4.868 4.120 0.000 0.000 0.309 122 V C 0.066 175.965 176.094 -0.325 0.000 1.130 122 V CA -0.657 61.230 62.300 -0.687 0.000 0.964 122 V CB 1.684 32.740 31.823 -1.277 0.000 1.029 122 V HN 1.161 nan 8.190 nan 0.000 0.427 123 N N 1.964 120.577 118.700 -0.144 0.000 2.725 123 N HA -0.210 4.530 4.740 0.000 0.000 0.249 123 N C 0.211 175.674 175.510 -0.079 0.000 1.103 123 N CA 1.380 54.378 53.050 -0.086 0.000 0.707 123 N CB -1.103 37.308 38.487 -0.126 0.000 1.043 123 N HN 1.143 nan 8.380 nan 0.000 0.553 124 D N -2.086 118.317 120.400 0.005 0.000 3.077 124 D HA -0.163 4.477 4.640 0.000 0.000 0.212 124 D C -0.469 175.876 176.300 0.075 0.000 1.125 124 D CA 0.934 54.953 54.000 0.033 0.000 0.970 124 D CB -0.815 39.953 40.800 -0.053 0.000 1.110 124 D HN 0.441 nan 8.370 nan 0.000 0.419 125 Q N 0.708 120.523 119.800 0.025 0.000 2.423 125 Q HA 0.342 4.682 4.340 0.000 0.000 0.235 125 Q C 0.204 176.161 176.000 -0.071 0.000 1.100 125 Q CA 0.110 55.881 55.803 -0.054 0.000 0.908 125 Q CB 0.914 29.573 28.738 -0.132 0.000 1.312 125 Q HN 0.074 nan 8.270 nan 0.000 0.497 126 S N 4.076 119.816 115.700 0.066 0.000 2.584 126 S HA 0.334 4.804 4.470 0.000 0.000 0.270 126 S C -1.562 173.018 174.600 -0.033 0.000 1.346 126 S CA -0.638 57.598 58.200 0.059 0.000 1.018 126 S CB 0.244 63.506 63.200 0.104 0.000 0.899 126 S HN 0.472 nan 8.310 nan 0.000 0.542 127 P HA 0.264 nan 4.420 nan 0.000 0.284 127 P C -0.692 176.528 177.300 -0.134 0.000 1.292 127 P CA -0.738 62.351 63.100 -0.017 0.000 0.800 127 P CB 0.354 32.062 31.700 0.012 0.000 1.188 128 N N -0.832 117.832 118.700 -0.060 0.000 2.441 128 N HA 0.282 5.022 4.740 0.000 0.000 0.251 128 N C -0.791 174.687 175.510 -0.053 0.000 1.242 128 N CA 0.084 53.069 53.050 -0.109 0.000 0.898 128 N CB 0.006 38.523 38.487 0.051 0.000 1.100 128 N HN 0.490 nan 8.380 nan 0.000 0.443 129 A N 2.994 125.786 122.820 -0.047 0.000 2.330 129 A HA 0.672 4.993 4.320 0.000 0.000 0.327 129 A C -0.687 176.972 177.584 0.124 0.000 1.155 129 A CA -0.630 51.450 52.037 0.071 0.000 0.803 129 A CB 0.581 19.658 19.000 0.129 0.000 1.208 129 A HN 0.714 nan 8.150 nan 0.000 0.477 130 M N 1.820 121.532 119.600 0.187 0.000 2.243 130 M HA 0.528 5.008 4.480 0.000 0.000 0.324 130 M C -0.800 175.703 176.300 0.339 0.000 1.031 130 M CA 0.151 55.613 55.300 0.269 0.000 0.949 130 M CB 2.515 35.320 32.600 0.342 0.000 1.615 130 M HN 0.645 nan 8.290 nan 0.000 0.430 131 T N 3.577 118.248 114.554 0.196 0.000 2.956 131 T HA 0.618 4.968 4.350 0.000 0.000 0.312 131 T C -0.877 173.734 174.700 -0.148 0.000 1.151 131 T CA -0.800 61.315 62.100 0.024 0.000 1.024 131 T CB 1.420 70.306 68.868 0.030 0.000 1.140 131 T HN 0.473 nan 8.240 nan 0.000 0.473 132 L N 2.953 123.941 121.223 -0.391 0.000 2.334 132 L HA 0.603 4.943 4.340 0.000 0.000 0.275 132 L C -0.147 176.568 176.870 -0.258 0.000 1.036 132 L CA -1.001 53.713 54.840 -0.210 0.000 0.807 132 L CB 1.081 42.977 42.059 -0.270 0.000 1.231 132 L HN 0.584 nan 8.230 nan 0.000 0.438 133 H N 1.251 120.335 119.070 0.022 0.000 2.689 133 H HA 0.482 5.038 4.556 0.000 0.000 0.346 133 H C -0.644 174.562 175.328 -0.204 0.000 1.037 133 H CA -0.379 55.651 56.048 -0.031 0.000 1.234 133 H CB 2.343 32.184 29.762 0.131 0.000 1.572 133 H HN 0.714 nan 8.280 nan 0.000 0.524 134 T N -0.079 114.376 114.554 -0.166 0.000 2.778 134 T HA 0.556 4.907 4.350 0.000 0.000 0.293 134 T C 0.689 175.254 174.700 -0.225 0.000 1.144 134 T CA -0.707 61.239 62.100 -0.257 0.000 1.010 134 T CB 1.649 70.421 68.868 -0.159 0.000 1.325 134 T HN 0.514 nan 8.240 nan 0.000 0.515 135 G N -0.121 108.587 108.800 -0.152 0.000 2.525 135 G HA2 0.534 4.494 3.960 0.000 0.000 0.276 135 G HA3 0.534 4.494 3.960 0.000 0.000 0.276 135 G C 0.427 175.340 174.900 0.023 0.000 1.388 135 G CA -0.439 44.603 45.100 -0.096 0.000 1.050 135 G HN 1.183 nan 8.290 nan 0.000 0.520 136 A N -1.189 121.644 122.820 0.022 0.000 2.386 136 A HA 0.424 4.744 4.320 0.000 0.000 0.246 136 A C 1.025 178.688 177.584 0.133 0.000 1.089 136 A CA 0.685 52.745 52.037 0.040 0.000 0.790 136 A CB -0.173 18.834 19.000 0.012 0.000 1.042 136 A HN 1.635 nan 8.150 nan 0.000 0.497 137 N N -2.189 116.543 118.700 0.053 0.000 2.771 137 N HA -0.166 4.574 4.740 0.000 0.000 0.249 137 N C -0.956 174.520 175.510 -0.057 0.000 1.069 137 N CA 1.033 54.110 53.050 0.046 0.000 0.688 137 N CB -1.622 36.924 38.487 0.100 0.000 0.928 137 N HN 1.212 nan 8.380 nan 0.000 0.551 138 c N 1.062 119.564 118.600 -0.163 0.000 2.789 138 c HA 0.883 5.454 4.570 0.000 0.000 0.367 138 c C -0.061 173.933 174.090 -0.160 0.000 1.062 138 c CA 0.338 56.480 56.329 -0.313 0.000 1.297 138 c CB -0.004 42.146 42.510 -0.600 0.000 1.794 138 c HN 0.713 nan 8.230 nan 0.000 0.474 139 A N 6.886 129.641 122.820 -0.109 0.000 2.486 139 A HA 1.013 5.334 4.320 0.000 0.000 0.289 139 A C -1.063 176.491 177.584 -0.050 0.000 1.176 139 A CA -0.586 51.411 52.037 -0.068 0.000 0.757 139 A CB 1.500 20.467 19.000 -0.055 0.000 1.337 139 A HN 0.691 nan 8.150 nan 0.000 0.423 140 M N 1.582 121.159 119.600 -0.037 0.000 2.528 140 M HA 0.434 4.914 4.480 0.000 0.000 0.321 140 M C -2.597 173.662 176.300 -0.069 0.000 1.153 140 M CA -2.450 52.823 55.300 -0.046 0.000 0.951 140 M CB 1.230 33.824 32.600 -0.010 0.000 1.705 140 M HN 0.452 nan 8.290 nan 0.000 0.451 141 P HA 0.188 nan 4.420 nan 0.000 0.272 141 P C 0.102 177.352 177.300 -0.082 0.000 1.223 141 P CA -0.053 63.000 63.100 -0.078 0.000 0.784 141 P CB 0.481 32.132 31.700 -0.082 0.000 0.923 142 A N 1.841 124.623 122.820 -0.064 0.000 1.969 142 A HA -0.042 4.278 4.320 0.000 0.000 0.218 142 A C 1.350 178.893 177.584 -0.069 0.000 1.169 142 A CA 1.437 53.435 52.037 -0.066 0.000 0.635 142 A CB -0.596 18.376 19.000 -0.046 0.000 0.810 142 A HN 0.571 nan 8.150 nan 0.000 0.445 143 S N 0.087 115.754 115.700 -0.054 0.000 2.552 143 S HA 0.601 5.071 4.470 0.000 0.000 0.314 143 S C -0.518 174.061 174.600 -0.034 0.000 1.099 143 S CA -0.814 57.363 58.200 -0.039 0.000 1.070 143 S CB 0.482 63.670 63.200 -0.020 0.000 0.998 143 S HN 0.657 nan 8.310 nan 0.000 0.474 144 R N 2.198 122.684 120.500 -0.023 0.000 2.734 144 R HA 0.398 4.738 4.340 0.000 0.000 0.271 144 R C -1.526 174.835 176.300 0.102 0.000 1.021 144 R CA -0.698 55.433 56.100 0.050 0.000 0.893 144 R CB 0.091 30.383 30.300 -0.014 0.000 1.244 144 R HN 0.446 nan 8.270 nan 0.000 0.464 145 T N 3.434 118.095 114.554 0.179 0.000 2.752 145 T HA 0.475 4.826 4.350 0.000 0.000 0.295 145 T C 0.206 174.873 174.700 -0.054 0.000 0.923 145 T CA 0.030 62.139 62.100 0.016 0.000 1.112 145 T CB -0.292 68.535 68.868 -0.069 0.000 0.884 145 T HN 0.496 nan 8.240 nan 0.000 0.525 146 M N 0.975 120.535 119.600 -0.067 0.000 2.853 146 M HA 0.365 4.845 4.480 0.000 0.000 0.273 146 M C 0.692 176.948 176.300 -0.074 0.000 1.128 146 M CA -0.980 54.251 55.300 -0.114 0.000 0.814 146 M CB 1.202 33.736 32.600 -0.109 0.000 1.667 146 M HN 0.310 nan 8.290 nan 0.000 0.519 147 T N -1.850 112.659 114.554 -0.075 0.000 3.054 147 T HA 0.318 4.668 4.350 0.000 0.000 0.259 147 T C 0.860 175.557 174.700 -0.004 0.000 1.092 147 T CA 0.798 62.880 62.100 -0.030 0.000 1.121 147 T CB -0.372 68.482 68.868 -0.024 0.000 0.912 147 T HN 0.900 nan 8.240 nan 0.000 0.489 148 G N 0.311 109.102 108.800 -0.016 0.000 2.588 148 G HA2 0.449 4.409 3.960 0.000 0.000 0.281 148 G HA3 0.449 4.409 3.960 0.000 0.000 0.281 148 G C -1.122 173.805 174.900 0.045 0.000 1.236 148 G CA -0.802 44.312 45.100 0.023 0.000 0.969 148 G HN 0.653 nan 8.290 nan 0.000 0.504 149 H N -0.726 118.326 119.070 -0.030 0.000 2.587 149 H HA 0.619 5.175 4.556 0.000 0.000 0.325 149 H C 0.244 175.551 175.328 -0.035 0.000 1.012 149 H CA -0.244 55.786 56.048 -0.030 0.000 1.213 149 H CB 0.888 30.640 29.762 -0.017 0.000 1.431 149 H HN 0.609 nan 8.280 nan 0.000 0.492 150 A N 3.491 126.000 122.820 -0.519 0.000 2.462 150 A HA 0.299 4.619 4.320 0.000 0.000 0.243 150 A C 1.196 178.466 177.584 -0.524 0.000 1.076 150 A CA 0.410 52.206 52.037 -0.402 0.000 0.773 150 A CB 0.022 18.848 19.000 -0.291 0.000 1.010 150 A HN 1.004 nan 8.150 nan 0.000 0.493 151 T N -0.924 113.502 114.554 -0.213 0.000 3.058 151 T HA 0.208 4.558 4.350 0.000 0.000 0.247 151 T C 0.514 175.171 174.700 -0.073 0.000 0.987 151 T CA 0.342 62.383 62.100 -0.098 0.000 1.062 151 T CB -0.036 68.830 68.868 -0.003 0.000 1.048 151 T HN 0.633 nan 8.240 nan 0.000 0.468 152 N N 0.338 118.994 118.700 -0.072 0.000 2.235 152 N HA 0.309 5.049 4.740 0.000 0.000 0.293 152 N C -1.164 174.312 175.510 -0.057 0.000 1.083 152 N CA -0.431 52.579 53.050 -0.067 0.000 0.801 152 N CB 1.988 40.430 38.487 -0.076 0.000 1.559 152 N HN -0.020 nan 8.380 nan 0.000 0.472 153 N N 1.323 119.990 118.700 -0.055 0.000 2.204 153 N HA 0.054 4.794 4.740 0.000 0.000 0.219 153 N C -0.968 174.516 175.510 -0.043 0.000 1.151 153 N CA -0.069 52.955 53.050 -0.043 0.000 0.867 153 N CB 0.079 38.533 38.487 -0.054 0.000 1.043 153 N HN 0.503 nan 8.380 nan 0.000 0.516 154 N N 0.568 119.236 118.700 -0.054 0.000 2.444 154 N HA 0.136 4.876 4.740 0.000 0.000 0.262 154 N C 0.531 175.991 175.510 -0.083 0.000 0.974 154 N CA -0.399 52.614 53.050 -0.061 0.000 0.933 154 N CB 0.917 39.373 38.487 -0.053 0.000 1.137 154 N HN -0.061 nan 8.380 nan 0.000 0.498 155 c N 0.792 119.335 118.600 -0.096 0.000 2.594 155 c HA 0.110 4.680 4.570 0.000 0.000 0.265 155 c C 0.800 174.818 174.090 -0.119 0.000 1.351 155 c CA -0.458 55.792 56.329 -0.131 0.000 1.744 155 c CB -1.133 41.299 42.510 -0.130 0.000 1.890 155 c HN 0.643 nan 8.230 nan 0.000 0.551 156 D N 1.543 121.888 120.400 -0.091 0.000 2.382 156 D HA 0.059 4.699 4.640 0.000 0.000 0.259 156 D C 1.395 177.664 176.300 -0.051 0.000 1.224 156 D CA 0.253 54.208 54.000 -0.074 0.000 0.894 156 D CB 1.043 41.812 40.800 -0.052 0.000 1.127 156 D HN 0.257 nan 8.370 nan 0.000 0.487 157 V N 1.990 121.869 119.914 -0.058 0.000 2.720 157 V HA -0.186 3.934 4.120 0.000 0.000 0.256 157 V C 1.105 177.220 176.094 0.035 0.000 1.082 157 V CA 1.560 63.873 62.300 0.021 0.000 1.101 157 V CB -0.865 30.927 31.823 -0.052 0.000 0.693 157 V HN 0.460 nan 8.190 nan 0.000 0.479 158 N N 1.097 119.794 118.700 -0.004 0.000 2.370 158 N HA 0.112 4.852 4.740 0.000 0.000 0.198 158 N C 0.337 175.851 175.510 0.007 0.000 1.156 158 N CA 0.618 53.675 53.050 0.012 0.000 0.839 158 N CB 0.248 38.735 38.487 -0.000 0.000 0.989 158 N HN 0.834 nan 8.380 nan 0.000 0.468 159 T N -2.793 111.760 114.554 -0.000 0.000 2.885 159 T HA 0.248 4.598 4.350 0.000 0.000 0.285 159 T C -0.362 174.333 174.700 -0.009 0.000 1.019 159 T CA -0.859 61.236 62.100 -0.009 0.000 1.010 159 T CB 1.612 70.467 68.868 -0.022 0.000 1.022 159 T HN 0.021 nan 8.240 nan 0.000 0.466 160 D N 0.850 121.242 120.400 -0.014 0.000 2.837 160 D HA -0.192 4.448 4.640 0.000 0.000 0.230 160 D C 1.146 177.433 176.300 -0.021 0.000 1.152 160 D CA 1.627 55.613 54.000 -0.024 0.000 0.736 160 D CB -1.662 39.114 40.800 -0.040 0.000 1.084 160 D HN 1.749 nan 8.370 nan 0.000 0.429 161 G N 1.124 109.924 108.800 -0.001 0.000 2.198 161 G HA2 -0.423 3.538 3.960 0.000 0.000 0.260 161 G HA3 -0.423 3.538 3.960 0.000 0.000 0.260 161 G C 0.472 175.388 174.900 0.028 0.000 1.025 161 G CA 0.937 46.042 45.100 0.008 0.000 0.769 161 G HN 0.850 nan 8.290 nan 0.000 0.507 162 N N -1.264 117.470 118.700 0.056 0.000 2.725 162 N HA -0.213 4.528 4.740 0.000 0.000 0.251 162 N C 1.555 177.129 175.510 0.107 0.000 1.031 162 N CA 2.483 55.611 53.050 0.131 0.000 0.720 162 N CB -1.363 37.262 38.487 0.229 0.000 0.930 162 N HN 1.337 nan 8.380 nan 0.000 0.543 163 T N -3.066 111.475 114.554 -0.021 0.000 2.915 163 T HA 0.277 4.627 4.350 0.000 0.000 0.269 163 T C 1.472 176.066 174.700 -0.176 0.000 1.071 163 T CA 1.252 63.282 62.100 -0.116 0.000 1.132 163 T CB -0.516 68.259 68.868 -0.154 0.000 0.878 163 T HN 1.416 nan 8.240 nan 0.000 0.479 164 G N 0.708 109.371 108.800 -0.229 0.000 2.796 164 G HA2 -0.192 3.769 3.960 0.000 0.000 0.226 164 G HA3 -0.192 3.769 3.960 0.000 0.000 0.226 164 G C -0.066 174.664 174.900 -0.282 0.000 1.381 164 G CA -0.468 44.330 45.100 -0.504 0.000 0.867 164 G HN 1.577 nan 8.290 nan 0.000 0.552 165 c N -0.121 118.338 118.600 -0.235 0.000 2.239 165 c HA 0.892 5.462 4.570 0.000 0.000 0.325 165 c C 0.992 175.121 174.090 0.065 0.000 1.231 165 c CA 0.146 56.440 56.329 -0.057 0.000 1.652 165 c CB 0.260 42.777 42.510 0.012 0.000 2.284 165 c HN 1.923 nan 8.230 nan 0.000 0.499 166 G N 2.095 110.930 108.800 0.058 0.000 2.511 166 G HA2 0.737 4.697 3.960 0.000 0.000 0.318 166 G HA3 0.737 4.697 3.960 0.000 0.000 0.318 166 G C -1.356 173.608 174.900 0.107 0.000 1.210 166 G CA -0.676 44.496 45.100 0.120 0.000 0.969 166 G HN 0.888 nan 8.290 nan 0.000 0.484 167 V N 0.567 120.562 119.914 0.135 0.000 2.638 167 V HA 0.366 4.486 4.120 0.000 0.000 0.306 167 V C -0.418 175.722 176.094 0.076 0.000 1.052 167 V CA -0.763 61.556 62.300 0.032 0.000 0.885 167 V CB 1.752 33.535 31.823 -0.066 0.000 0.999 167 V HN 0.795 nan 8.190 nan 0.000 0.424 168 Q N 2.479 122.329 119.800 0.082 0.000 2.256 168 Q HA 0.684 5.024 4.340 0.000 0.000 0.254 168 Q C 0.185 176.238 176.000 0.088 0.000 0.916 168 Q CA -0.414 55.445 55.803 0.093 0.000 0.932 168 Q CB 1.992 30.800 28.738 0.117 0.000 1.207 168 Q HN 0.931 nan 8.270 nan 0.000 0.426 169 A N 4.114 126.982 122.820 0.079 0.000 2.445 169 A HA 0.165 4.486 4.320 0.000 0.000 0.242 169 A C -1.493 176.137 177.584 0.076 0.000 1.075 169 A CA -0.961 51.129 52.037 0.088 0.000 0.777 169 A CB -0.092 18.961 19.000 0.089 0.000 1.013 169 A HN 0.605 nan 8.150 nan 0.000 0.493 170 P HA 0.017 nan 4.420 nan 0.000 0.231 170 P C 0.476 177.818 177.300 0.069 0.000 1.168 170 P CA 1.195 64.333 63.100 0.064 0.000 0.779 170 P CB -0.123 31.611 31.700 0.057 0.000 0.844 171 T N -4.672 109.944 114.554 0.103 0.000 2.912 171 T HA 0.682 5.032 4.350 0.000 0.000 0.288 171 T C 1.234 175.995 174.700 0.103 0.000 1.030 171 T CA -0.324 61.844 62.100 0.113 0.000 1.020 171 T CB 1.986 70.956 68.868 0.169 0.000 1.056 171 T HN -0.082 nan 8.240 nan 0.000 0.480 172 A N 2.429 125.303 122.820 0.090 0.000 1.933 172 A HA -0.088 4.233 4.320 0.000 0.000 0.218 172 A C 2.025 179.678 177.584 0.115 0.000 1.175 172 A CA 1.692 53.778 52.037 0.082 0.000 0.628 172 A CB -1.091 17.946 19.000 0.061 0.000 0.814 172 A HN 0.964 nan 8.150 nan 0.000 0.444 173 N N 0.749 119.544 118.700 0.158 0.000 2.575 173 N HA -0.078 4.662 4.740 0.000 0.000 0.192 173 N C 1.104 176.786 175.510 0.288 0.000 1.200 173 N CA 1.344 54.528 53.050 0.223 0.000 0.897 173 N CB -0.899 37.720 38.487 0.221 0.000 0.990 173 N HN 0.445 nan 8.380 nan 0.000 0.449 174 S N -2.294 113.431 115.700 0.042 0.000 2.515 174 S HA -0.026 4.444 4.470 0.000 0.000 0.231 174 S C 0.111 174.618 174.600 -0.154 0.000 0.987 174 S CA -0.044 57.846 58.200 -0.516 0.000 0.936 174 S CB -0.512 62.454 63.200 -0.390 0.000 0.766 174 S HN 0.471 nan 8.310 nan 0.000 0.528 175 Y N -0.190 120.033 120.300 -0.127 0.000 2.581 175 Y HA 0.499 5.049 4.550 0.000 0.000 0.337 175 Y C 0.414 176.230 175.900 -0.140 0.000 1.108 175 Y CA -0.018 57.932 58.100 -0.250 0.000 1.033 175 Y CB 0.919 39.250 38.460 -0.215 0.000 1.318 175 Y HN 0.439 nan 8.280 nan 0.000 0.459 176 G N 4.077 112.214 108.800 -1.105 0.000 2.598 176 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 176 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 176 G C -2.117 172.593 174.900 -0.317 0.000 1.302 176 G CA -0.278 44.400 45.100 -0.703 0.000 0.903 176 G HN 0.549 nan 8.290 nan 0.000 0.575 177 P HA -0.097 nan 4.420 nan 0.000 0.216 177 P C 2.201 179.461 177.300 -0.067 0.000 1.150 177 P CA 2.526 65.547 63.100 -0.132 0.000 0.843 177 P CB -0.144 31.504 31.700 -0.087 0.000 0.787 178 S N -1.695 113.992 115.700 -0.022 0.000 2.348 178 S HA -0.199 4.271 4.470 0.000 0.000 0.221 178 S C 1.795 176.434 174.600 0.065 0.000 1.033 178 S CA 1.073 59.289 58.200 0.027 0.000 1.010 178 S CB -1.170 62.063 63.200 0.055 0.000 0.891 178 S HN 0.049 nan 8.310 nan 0.000 0.442 179 F N 2.988 122.873 119.950 -0.107 0.000 2.095 179 F HA -0.156 4.371 4.527 0.000 0.000 0.298 179 F C 2.105 177.825 175.800 -0.133 0.000 1.104 179 F CA 2.108 60.054 58.000 -0.090 0.000 1.232 179 F CB -0.562 38.334 39.000 -0.174 0.000 0.987 179 F HN 0.263 nan 8.300 nan 0.000 0.475 180 N N 0.903 119.592 118.700 -0.018 0.000 2.120 180 N HA -0.155 4.585 4.740 0.000 0.000 0.188 180 N C 2.004 177.444 175.510 -0.116 0.000 1.024 180 N CA 1.473 54.404 53.050 -0.198 0.000 0.852 180 N CB -0.943 37.285 38.487 -0.431 0.000 1.003 180 N HN 0.438 nan 8.380 nan 0.000 0.424 181 A N 0.773 123.550 122.820 -0.072 0.000 2.019 181 A HA -0.124 4.196 4.320 0.000 0.000 0.219 181 A C 1.985 179.539 177.584 -0.051 0.000 1.164 181 A CA 1.482 53.496 52.037 -0.039 0.000 0.644 181 A CB -0.529 18.458 19.000 -0.022 0.000 0.805 181 A HN 0.270 nan 8.150 nan 0.000 0.449 182 N N -1.131 117.518 118.700 -0.085 0.000 2.398 182 N HA 0.185 4.925 4.740 0.000 0.000 0.188 182 N C 0.938 176.351 175.510 -0.161 0.000 1.122 182 N CA 1.100 54.094 53.050 -0.094 0.000 0.866 182 N CB 0.048 38.496 38.487 -0.064 0.000 0.970 182 N HN 0.564 nan 8.380 nan 0.000 0.462 183 G N -1.147 107.531 108.800 -0.202 0.000 2.143 183 G HA2 -0.089 3.871 3.960 0.000 0.000 0.248 183 G HA3 -0.089 3.871 3.960 0.000 0.000 0.248 183 G C 0.771 175.419 174.900 -0.421 0.000 0.991 183 G CA 0.445 45.413 45.100 -0.220 0.000 0.689 183 G HN 0.914 nan 8.290 nan 0.000 0.522 184 G N -1.391 106.921 108.800 -0.813 0.000 2.498 184 G HA2 0.477 4.437 3.960 0.000 0.000 0.251 184 G HA3 0.477 4.437 3.960 0.000 0.000 0.251 184 G C 1.115 175.485 174.900 -0.884 0.000 1.170 184 G CA 1.112 45.258 45.100 -1.590 0.000 0.944 184 G HN 2.756 nan 8.290 nan 0.000 0.567 185 G N -3.082 105.439 108.800 -0.466 0.000 2.344 185 G HA2 0.458 4.418 3.960 0.000 0.000 0.282 185 G HA3 0.458 4.418 3.960 0.000 0.000 0.282 185 G C -1.532 173.316 174.900 -0.086 0.000 1.281 185 G CA 0.121 45.062 45.100 -0.265 0.000 0.877 185 G HN 1.197 nan 8.290 nan 0.000 0.494 186 W N 0.021 121.446 121.300 0.208 0.000 2.632 186 W HA 0.648 5.308 4.660 0.000 0.000 0.328 186 W C -1.394 175.311 176.519 0.309 0.000 1.044 186 W CA -0.695 56.824 57.345 0.289 0.000 1.225 186 W CB 1.979 31.519 29.460 0.133 0.000 1.396 186 W HN 0.403 nan 8.180 nan 0.000 0.499 187 Y N 1.284 122.033 120.300 0.749 0.000 2.341 187 Y HA 0.556 5.106 4.550 0.000 0.000 0.338 187 Y C 0.194 176.505 175.900 0.685 0.000 0.965 187 Y CA -0.596 57.913 58.100 0.681 0.000 1.108 187 Y CB 1.877 40.648 38.460 0.519 0.000 1.180 187 Y HN 0.381 nan 8.280 nan 0.000 0.458 188 A N 5.166 128.446 122.820 0.767 0.000 2.371 188 A HA 0.791 5.111 4.320 0.000 0.000 0.311 188 A C -1.292 176.779 177.584 0.812 0.000 1.068 188 A CA -0.775 51.684 52.037 0.704 0.000 0.744 188 A CB 1.571 20.841 19.000 0.450 0.000 1.239 188 A HN 0.631 nan 8.150 nan 0.000 0.435 189 M N 2.540 122.538 119.600 0.665 0.000 2.197 189 M HA 0.387 4.867 4.480 0.000 0.000 0.301 189 M C -1.067 175.452 176.300 0.366 0.000 0.987 189 M CA -0.104 55.518 55.300 0.536 0.000 0.921 189 M CB 1.333 34.195 32.600 0.436 0.000 1.569 189 M HN 0.908 nan 8.290 nan 0.000 0.431 190 E N 4.738 125.207 120.200 0.449 0.000 2.151 190 E HA 0.436 4.787 4.350 0.000 0.000 0.275 190 E C -1.312 175.390 176.600 0.170 0.000 0.936 190 E CA -0.458 56.081 56.400 0.232 0.000 0.777 190 E CB 1.696 31.661 29.700 0.442 0.000 1.108 190 E HN 0.745 nan 8.360 nan 0.000 0.401 191 R N 3.185 123.638 120.500 -0.078 0.000 2.480 191 R HA 0.366 4.706 4.340 0.000 0.000 0.306 191 R C -0.843 175.378 176.300 -0.131 0.000 0.958 191 R CA -0.235 55.804 56.100 -0.103 0.000 0.861 191 R CB 1.459 31.686 30.300 -0.122 0.000 1.171 191 R HN 0.700 nan 8.270 nan 0.000 0.445 192 T N -0.834 113.532 114.554 -0.313 0.000 2.773 192 T HA 0.170 4.520 4.350 0.000 0.000 0.278 192 T C 0.780 175.350 174.700 -0.217 0.000 1.011 192 T CA -0.867 61.053 62.100 -0.301 0.000 1.014 192 T CB 1.332 69.853 68.868 -0.579 0.000 1.293 192 T HN 0.607 nan 8.240 nan 0.000 0.554 193 N N -0.121 118.501 118.700 -0.131 0.000 2.289 193 N HA -0.113 4.627 4.740 0.000 0.000 0.184 193 N C 1.339 176.816 175.510 -0.054 0.000 1.016 193 N CA 1.210 54.229 53.050 -0.051 0.000 0.872 193 N CB -0.094 38.387 38.487 -0.010 0.000 0.973 193 N HN 0.546 nan 8.380 nan 0.000 0.433 194 S N -0.667 114.948 115.700 -0.143 0.000 2.492 194 S HA 0.162 4.632 4.470 0.000 0.000 0.218 194 S C -0.129 174.542 174.600 0.118 0.000 1.016 194 S CA 0.039 58.233 58.200 -0.009 0.000 0.916 194 S CB 0.217 63.463 63.200 0.077 0.000 0.791 194 S HN 0.470 nan 8.310 nan 0.000 0.513 195 F N -1.051 118.961 119.950 0.105 0.000 2.807 195 F HA 0.650 5.177 4.527 0.000 0.000 0.316 195 F C -1.883 173.977 175.800 0.101 0.000 1.162 195 F CA -1.838 56.237 58.000 0.125 0.000 0.910 195 F CB 0.588 39.772 39.000 0.307 0.000 1.314 195 F HN -0.234 nan 8.300 nan 0.000 0.454 196 I N 1.864 122.744 120.570 0.517 0.000 2.498 196 I HA 0.502 4.672 4.170 0.000 0.000 0.290 196 I C -0.906 175.560 176.117 0.583 0.000 1.032 196 I CA -0.726 60.833 61.300 0.432 0.000 1.073 196 I CB 2.319 40.392 38.000 0.122 0.000 1.251 196 I HN 0.573 nan 8.210 nan 0.000 0.426 197 K N 4.693 125.354 120.400 0.435 0.000 2.375 197 K HA 0.789 5.109 4.320 0.000 0.000 0.249 197 K C -1.516 175.125 176.600 0.069 0.000 0.942 197 K CA -0.793 55.530 56.287 0.061 0.000 0.806 197 K CB 3.141 35.395 32.500 -0.410 0.000 1.227 197 K HN 0.217 nan 8.250 nan 0.000 0.430 198 V N 2.070 121.958 119.914 -0.044 0.000 2.588 198 V HA 0.439 4.559 4.120 0.000 0.000 0.304 198 V C -1.006 175.119 176.094 0.052 0.000 1.042 198 V CA -0.916 61.514 62.300 0.216 0.000 0.877 198 V CB 1.488 33.522 31.823 0.352 0.000 0.996 198 V HN 0.688 nan 8.190 nan 0.000 0.425 199 W N 3.873 125.352 121.300 0.299 0.000 2.573 199 W HA 0.560 5.220 4.660 0.000 0.000 0.326 199 W C -0.880 175.676 176.519 0.063 0.000 1.049 199 W CA -0.724 56.690 57.345 0.116 0.000 1.220 199 W CB 2.135 31.712 29.460 0.195 0.000 1.373 199 W HN 0.525 nan 8.180 nan 0.000 0.507 200 F N 3.561 123.399 119.950 -0.186 0.000 2.458 200 F HA 0.612 5.139 4.527 0.000 0.000 0.336 200 F C -1.722 173.725 175.800 -0.588 0.000 1.114 200 F CA -1.765 55.961 58.000 -0.457 0.000 0.987 200 F CB 0.718 39.415 39.000 -0.506 0.000 1.130 200 F HN 0.091 nan 8.300 nan 0.000 0.458 201 F N 6.992 126.393 119.950 -0.915 0.000 2.507 201 F HA 0.478 5.005 4.527 0.000 0.000 0.328 201 F C -2.229 172.991 175.800 -0.967 0.000 1.136 201 F CA -2.237 55.311 58.000 -0.753 0.000 0.930 201 F CB 1.597 40.440 39.000 -0.262 0.000 1.166 201 F HN 0.321 nan 8.300 nan 0.000 0.436 202 P HA 0.065 nan 4.420 nan 0.000 0.270 202 P C 0.595 177.903 177.300 0.013 0.000 1.223 202 P CA -0.303 62.648 63.100 -0.249 0.000 0.785 202 P CB 1.079 32.781 31.700 0.002 0.000 0.923 203 R N 2.980 123.427 120.500 -0.089 0.000 2.117 203 R HA -0.181 4.160 4.340 0.000 0.000 0.243 203 R C 1.446 177.798 176.300 0.086 0.000 1.143 203 R CA 2.172 58.191 56.100 -0.135 0.000 0.968 203 R CB -1.038 29.109 30.300 -0.255 0.000 0.863 203 R HN 0.560 nan 8.270 nan 0.000 0.444 204 N N -0.310 118.423 118.700 0.054 0.000 2.268 204 N HA 0.100 4.840 4.740 0.000 0.000 0.204 204 N C -0.633 174.921 175.510 0.073 0.000 1.124 204 N CA 0.446 53.534 53.050 0.062 0.000 0.838 204 N CB -0.024 38.480 38.487 0.029 0.000 0.994 204 N HN 0.214 nan 8.380 nan 0.000 0.489 205 A N 0.124 123.008 122.820 0.106 0.000 2.520 205 A HA 0.465 4.785 4.320 0.000 0.000 0.245 205 A C 1.426 179.026 177.584 0.026 0.000 1.072 205 A CA 0.176 52.261 52.037 0.080 0.000 0.761 205 A CB -0.080 18.999 19.000 0.133 0.000 1.004 205 A HN 0.372 nan 8.150 nan 0.000 0.499 206 G N 0.835 109.643 108.800 0.013 0.000 2.712 206 G HA2 -0.072 3.889 3.960 0.000 0.000 0.212 206 G HA3 -0.072 3.889 3.960 0.000 0.000 0.212 206 G C 0.705 175.566 174.900 -0.065 0.000 1.142 206 G CA 0.620 45.707 45.100 -0.022 0.000 0.789 206 G HN 1.003 nan 8.290 nan 0.000 0.535 207 N N -1.012 117.650 118.700 -0.064 0.000 2.235 207 N HA 0.200 4.940 4.740 0.000 0.000 0.231 207 N C -0.076 175.225 175.510 -0.348 0.000 1.177 207 N CA -0.488 52.493 53.050 -0.114 0.000 0.874 207 N CB 1.057 39.551 38.487 0.011 0.000 1.097 207 N HN -0.002 nan 8.380 nan 0.000 0.518 208 V N 2.215 121.825 119.914 -0.507 0.000 2.485 208 V HA 0.189 4.309 4.120 0.000 0.000 0.287 208 V C -2.078 173.421 176.094 -0.992 0.000 1.022 208 V CA -1.373 60.267 62.300 -1.101 0.000 1.067 208 V CB 0.346 31.604 31.823 -0.941 0.000 0.967 208 V HN 0.195 nan 8.190 nan 0.000 0.479 209 P HA 0.096 nan 4.420 nan 0.000 0.265 209 P C 0.554 177.399 177.300 -0.759 0.000 1.193 209 P CA 0.341 62.931 63.100 -0.850 0.000 0.765 209 P CB 0.420 31.473 31.700 -1.079 0.000 0.823 210 N N 2.463 120.872 118.700 -0.485 0.000 2.137 210 N HA -0.225 4.515 4.740 0.000 0.000 0.190 210 N C 1.053 176.338 175.510 -0.375 0.000 1.017 210 N CA 1.642 54.461 53.050 -0.385 0.000 0.859 210 N CB -0.228 38.120 38.487 -0.233 0.000 1.002 210 N HN 0.348 nan 8.380 nan 0.000 0.428 211 D N 0.068 120.266 120.400 -0.337 0.000 2.133 211 D HA -0.175 4.465 4.640 0.000 0.000 0.192 211 D C 1.860 177.914 176.300 -0.410 0.000 1.001 211 D CA 1.089 54.940 54.000 -0.249 0.000 0.844 211 D CB -0.228 40.584 40.800 0.019 0.000 0.944 211 D HN 0.449 nan 8.370 nan 0.000 0.447 212 I N 0.429 120.529 120.570 -0.783 0.000 2.286 212 I HA -0.166 4.004 4.170 0.000 0.000 0.245 212 I C 2.383 178.038 176.117 -0.769 0.000 1.104 212 I CA 0.902 61.711 61.300 -0.818 0.000 1.397 212 I CB -0.104 37.218 38.000 -1.130 0.000 1.072 212 I HN -0.068 nan 8.210 nan 0.000 0.417 213 A N -0.439 121.794 122.820 -0.978 0.000 1.930 213 A HA -0.089 4.231 4.320 0.000 0.000 0.215 213 A C 2.358 179.764 177.584 -0.297 0.000 1.176 213 A CA 1.664 53.057 52.037 -1.073 0.000 0.632 213 A CB -0.357 17.963 19.000 -1.134 0.000 0.819 213 A HN 0.339 nan 8.150 nan 0.000 0.445 214 S N -1.681 113.881 115.700 -0.230 0.000 2.517 214 S HA 0.362 4.832 4.470 0.000 0.000 0.214 214 S C 1.213 175.813 174.600 0.001 0.000 0.991 214 S CA 0.527 58.687 58.200 -0.068 0.000 0.906 214 S CB 0.207 63.358 63.200 -0.082 0.000 0.789 214 S HN 1.571 nan 8.310 nan 0.000 0.513 215 G N 3.933 112.735 108.800 0.003 0.000 2.338 215 G HA2 -0.201 3.760 3.960 0.000 0.000 0.296 215 G HA3 -0.201 3.760 3.960 0.000 0.000 0.296 215 G C -2.161 172.815 174.900 0.127 0.000 1.040 215 G CA -0.257 44.911 45.100 0.113 0.000 1.004 215 G HN 0.421 nan 8.290 nan 0.000 0.509 216 P HA 0.426 nan 4.420 nan 0.000 0.273 216 P C 1.059 178.485 177.300 0.211 0.000 1.250 216 P CA 0.401 63.563 63.100 0.105 0.000 0.793 216 P CB 0.806 32.540 31.700 0.056 0.000 1.011 217 A N 0.964 123.884 122.820 0.166 0.000 2.066 217 A HA 0.045 4.365 4.320 0.000 0.000 0.218 217 A C 0.945 178.724 177.584 0.325 0.000 1.157 217 A CA 1.199 53.363 52.037 0.211 0.000 0.670 217 A CB -0.781 18.290 19.000 0.119 0.000 0.804 217 A HN 0.586 nan 8.150 nan 0.000 0.453 218 T N 0.786 115.470 114.554 0.217 0.000 2.807 218 T HA 0.597 4.947 4.350 0.000 0.000 0.279 218 T C -0.281 174.402 174.700 -0.028 0.000 0.993 218 T CA -0.218 61.936 62.100 0.089 0.000 0.970 218 T CB 1.229 70.160 68.868 0.105 0.000 0.950 218 T HN 0.425 nan 8.240 nan 0.000 0.441 219 I N 0.484 120.951 120.570 -0.171 0.000 3.042 219 I HA 0.837 5.007 4.170 0.000 0.000 0.310 219 I C -1.125 174.868 176.117 -0.207 0.000 1.117 219 I CA -1.106 60.082 61.300 -0.188 0.000 1.003 219 I CB 2.542 40.336 38.000 -0.344 0.000 1.228 219 I HN 0.392 nan 8.210 nan 0.000 0.443 220 N N 1.590 120.154 118.700 -0.227 0.000 2.558 220 N HA 0.213 4.953 4.740 0.000 0.000 0.285 220 N C 0.213 175.316 175.510 -0.678 0.000 1.112 220 N CA -0.107 52.754 53.050 -0.316 0.000 0.857 220 N CB 1.709 40.087 38.487 -0.181 0.000 1.376 220 N HN 0.843 nan 8.380 nan 0.000 0.526 221 T N -0.756 113.245 114.554 -0.921 0.000 3.072 221 T HA -0.040 4.311 4.350 0.000 0.000 0.266 221 T C 0.811 175.109 174.700 -0.670 0.000 1.127 221 T CA 0.808 61.999 62.100 -1.514 0.000 1.107 221 T CB 0.008 68.237 68.868 -1.065 0.000 0.910 221 T HN 0.252 nan 8.240 nan 0.000 0.513 222 D N 2.027 122.224 120.400 -0.339 0.000 2.263 222 D HA -0.041 4.599 4.640 0.000 0.000 0.208 222 D C 1.362 177.620 176.300 -0.071 0.000 0.971 222 D CA 0.666 54.585 54.000 -0.135 0.000 0.867 222 D CB -0.252 40.492 40.800 -0.092 0.000 0.929 222 D HN 0.416 nan 8.370 nan 0.000 0.492 223 N N -0.619 118.028 118.700 -0.087 0.000 2.270 223 N HA -0.025 4.716 4.740 0.000 0.000 0.198 223 N C 0.525 176.175 175.510 0.233 0.000 1.117 223 N CA -0.007 53.082 53.050 0.064 0.000 0.845 223 N CB 0.078 38.601 38.487 0.059 0.000 0.980 223 N HN 0.272 nan 8.380 nan 0.000 0.486 224 W N 1.115 122.322 121.300 -0.156 0.000 3.220 224 W HA 0.437 5.097 4.660 0.000 0.000 0.328 224 W C 1.271 177.833 176.519 0.071 0.000 1.205 224 W CA -0.287 56.914 57.345 -0.239 0.000 1.773 224 W CB -0.558 28.478 29.460 -0.707 0.000 1.086 224 W HN -0.028 nan 8.180 nan 0.000 0.622 225 G N 0.485 109.486 108.800 0.334 0.000 2.750 225 G HA2 -0.248 3.712 3.960 0.000 0.000 0.228 225 G HA3 -0.248 3.712 3.960 0.000 0.000 0.228 225 G C 0.010 175.174 174.900 0.441 0.000 1.367 225 G CA -0.394 44.896 45.100 0.317 0.000 0.871 225 G HN -0.068 nan 8.290 nan 0.000 0.560 226 T N 4.280 118.982 114.554 0.246 0.000 2.888 226 T HA 0.480 4.830 4.350 0.000 0.000 0.301 226 T C -1.373 173.327 174.700 -0.000 0.000 1.001 226 T CA 0.332 62.477 62.100 0.074 0.000 1.147 226 T CB 1.197 70.058 68.868 -0.011 0.000 0.931 226 T HN 0.659 nan 8.240 nan 0.000 0.541 227 P HA 0.154 nan 4.420 nan 0.000 0.272 227 P C 0.651 177.678 177.300 -0.456 0.000 1.230 227 P CA -0.281 62.239 63.100 -0.968 0.000 0.788 227 P CB 0.615 31.618 31.700 -1.162 0.000 0.949 228 T N -0.156 114.179 114.554 -0.366 0.000 2.812 228 T HA 0.087 4.437 4.350 0.000 0.000 0.264 228 T C 0.919 175.538 174.700 -0.135 0.000 1.042 228 T CA 1.405 63.418 62.100 -0.144 0.000 1.140 228 T CB -0.185 68.680 68.868 -0.005 0.000 0.870 228 T HN 0.661 nan 8.240 nan 0.000 0.445 229 A N 0.558 123.273 122.820 -0.174 0.000 2.371 229 A HA 0.729 5.049 4.320 0.000 0.000 0.311 229 A C -1.476 175.926 177.584 -0.303 0.000 1.068 229 A CA -0.727 51.165 52.037 -0.242 0.000 0.744 229 A CB 1.113 20.051 19.000 -0.102 0.000 1.239 229 A HN 0.436 nan 8.150 nan 0.000 0.435 230 F N 1.934 121.480 119.950 -0.674 0.000 2.539 230 F HA 0.705 5.233 4.527 0.000 0.000 0.318 230 F C -1.735 173.647 175.800 -0.697 0.000 1.135 230 F CA -1.061 56.617 58.000 -0.537 0.000 0.915 230 F CB 1.458 40.220 39.000 -0.397 0.000 1.176 230 F HN 0.498 nan 8.300 nan 0.000 0.440 231 F N 7.213 127.074 119.950 -0.149 0.000 2.451 231 F HA 0.358 4.885 4.527 0.000 0.000 0.367 231 F C -2.279 173.294 175.800 -0.378 0.000 1.100 231 F CA -2.104 55.743 58.000 -0.255 0.000 1.171 231 F CB 0.550 39.514 39.000 -0.060 0.000 1.405 231 F HN 0.221 nan 8.300 nan 0.000 0.482 232 P HA 0.086 nan 4.420 nan 0.000 0.275 232 P C 0.098 177.324 177.300 -0.123 0.000 1.266 232 P CA -0.282 62.525 63.100 -0.490 0.000 0.793 232 P CB 0.945 32.196 31.700 -0.749 0.000 1.074 233 N N -1.785 116.907 118.700 -0.012 0.000 2.268 233 N HA -0.025 4.716 4.740 0.000 0.000 0.204 233 N C 0.807 176.317 175.510 0.000 0.000 1.124 233 N CA 0.181 53.243 53.050 0.021 0.000 0.838 233 N CB -1.339 37.189 38.487 0.068 0.000 0.994 233 N HN 0.127 nan 8.380 nan 0.000 0.489 234 T N 0.956 115.490 114.554 -0.033 0.000 2.653 234 T HA -0.178 4.172 4.350 0.000 0.000 0.268 234 T C 0.555 175.244 174.700 -0.020 0.000 1.035 234 T CA 1.971 64.056 62.100 -0.025 0.000 1.154 234 T CB -0.281 68.558 68.868 -0.050 0.000 0.862 234 T HN 0.556 nan 8.240 nan 0.000 0.441 235 N N -0.769 117.911 118.700 -0.034 0.000 2.299 235 N HA 0.389 5.129 4.740 0.000 0.000 0.246 235 N C -1.074 174.407 175.510 -0.049 0.000 1.254 235 N CA -0.225 52.804 53.050 -0.033 0.000 0.879 235 N CB 1.108 39.571 38.487 -0.040 0.000 1.214 235 N HN 0.253 nan 8.380 nan 0.000 0.510 236 c N 0.609 119.184 118.600 -0.042 0.000 2.989 236 c HA 0.206 4.776 4.570 0.000 0.000 0.397 236 c C -1.464 172.629 174.090 0.005 0.000 1.022 236 c CA -1.038 55.238 56.329 -0.088 0.000 1.232 236 c CB 0.721 43.148 42.510 -0.139 0.000 1.638 236 c HN 0.303 nan 8.230 nan 0.000 0.534 237 D N 5.407 125.861 120.400 0.090 0.000 2.383 237 D HA 0.144 4.784 4.640 0.000 0.000 0.245 237 D C 1.401 177.867 176.300 0.276 0.000 1.263 237 D CA -0.177 53.931 54.000 0.180 0.000 0.936 237 D CB 0.433 41.356 40.800 0.205 0.000 1.053 237 D HN 0.525 nan 8.370 nan 0.000 0.507 238 I N 3.100 123.781 120.570 0.184 0.000 2.163 238 I HA -0.179 3.991 4.170 0.000 0.000 0.243 238 I C 2.326 178.629 176.117 0.309 0.000 1.085 238 I CA 1.166 62.607 61.300 0.235 0.000 1.347 238 I CB -1.263 36.795 38.000 0.096 0.000 1.044 238 I HN 0.474 nan 8.210 nan 0.000 0.408 239 G N 0.566 109.478 108.800 0.187 0.000 2.450 239 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 239 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 239 G C 1.724 176.722 174.900 0.163 0.000 1.130 239 G CA 1.224 46.420 45.100 0.160 0.000 0.760 239 G HN 0.547 nan 8.290 nan 0.000 0.557 240 S N -1.148 114.647 115.700 0.157 0.000 2.528 240 S HA 0.074 4.544 4.470 0.000 0.000 0.219 240 S C 1.679 176.221 174.600 -0.097 0.000 0.985 240 S CA 0.309 58.527 58.200 0.030 0.000 0.914 240 S CB -0.377 62.812 63.200 -0.018 0.000 0.776 240 S HN 0.549 nan 8.310 nan 0.000 0.526 241 H N -0.677 118.446 119.070 0.088 0.000 2.575 241 H HA 0.378 4.934 4.556 0.000 0.000 0.267 241 H C -0.840 174.362 175.328 -0.209 0.000 0.966 241 H CA 0.147 56.169 56.048 -0.044 0.000 1.165 241 H CB 0.271 30.012 29.762 -0.035 0.000 1.433 241 H HN 0.399 nan 8.280 nan 0.000 0.544 242 F N 1.693 121.698 119.950 0.092 0.000 2.540 242 F HA 0.177 4.704 4.527 0.000 0.000 0.317 242 F C 0.225 176.060 175.800 0.058 0.000 1.104 242 F CA -1.079 56.970 58.000 0.081 0.000 0.913 242 F CB 1.783 40.848 39.000 0.107 0.000 1.170 242 F HN 0.080 nan 8.300 nan 0.000 0.450 243 D N 1.275 121.788 120.400 0.188 0.000 2.602 243 D HA 0.625 5.265 4.640 0.000 0.000 0.228 243 D C -0.735 175.651 176.300 0.144 0.000 1.202 243 D CA -0.787 53.289 54.000 0.127 0.000 1.084 243 D CB 0.045 40.873 40.800 0.048 0.000 1.204 243 D HN 0.511 nan 8.370 nan 0.000 0.629 244 A N -0.246 122.619 122.820 0.076 0.000 2.404 244 A HA 0.438 4.758 4.320 0.000 0.000 0.273 244 A C -0.508 177.107 177.584 0.051 0.000 1.144 244 A CA -0.373 51.692 52.037 0.047 0.000 0.806 244 A CB -0.732 18.256 19.000 -0.021 0.000 1.080 244 A HN 0.423 nan 8.150 nan 0.000 0.509 245 N N 1.923 120.678 118.700 0.093 0.000 2.370 245 N HA 0.324 5.064 4.740 0.000 0.000 0.303 245 N C -0.618 174.929 175.510 0.061 0.000 1.103 245 N CA -0.561 52.552 53.050 0.105 0.000 0.848 245 N CB 1.191 39.815 38.487 0.229 0.000 1.235 245 N HN 0.699 nan 8.380 nan 0.000 0.496 246 N N 0.706 119.397 118.700 -0.016 0.000 2.493 246 N HA 0.358 5.098 4.740 0.000 0.000 0.275 246 N C -0.231 175.258 175.510 -0.035 0.000 1.186 246 N CA -0.227 52.785 53.050 -0.063 0.000 0.978 246 N CB 1.579 39.952 38.487 -0.191 0.000 1.184 246 N HN 0.368 nan 8.380 nan 0.000 0.487 247 I N 1.840 122.406 120.570 -0.006 0.000 2.365 247 I HA 0.308 4.478 4.170 0.000 0.000 0.291 247 I C 0.074 176.121 176.117 -0.118 0.000 1.004 247 I CA -0.250 61.083 61.300 0.055 0.000 1.311 247 I CB 0.706 38.879 38.000 0.289 0.000 1.401 247 I HN 0.223 nan 8.210 nan 0.000 0.491 248 I N 7.159 127.559 120.570 -0.282 0.000 2.545 248 I HA 0.492 4.662 4.170 0.000 0.000 0.292 248 I C -0.677 175.332 176.117 -0.180 0.000 1.040 248 I CA -0.599 60.458 61.300 -0.406 0.000 1.068 248 I CB 2.243 39.647 38.000 -0.994 0.000 1.251 248 I HN 0.370 nan 8.210 nan 0.000 0.424 249 I N 6.419 126.935 120.570 -0.091 0.000 2.499 249 I HA 0.417 4.587 4.170 0.000 0.000 0.288 249 I C -0.844 175.198 176.117 -0.125 0.000 1.048 249 I CA -0.474 60.715 61.300 -0.184 0.000 1.062 249 I CB 1.828 39.542 38.000 -0.477 0.000 1.238 249 I HN 0.672 nan 8.210 nan 0.000 0.426 250 N N 6.112 124.857 118.700 0.074 0.000 2.853 250 N HA 0.596 5.336 4.740 0.000 0.000 0.258 250 N C -1.980 173.737 175.510 0.345 0.000 1.444 250 N CA -0.758 52.385 53.050 0.155 0.000 0.837 250 N CB 2.930 41.479 38.487 0.104 0.000 1.489 250 N HN 0.450 nan 8.380 nan 0.000 0.529 251 L N 0.107 121.495 121.223 0.275 0.000 2.491 251 L HA 0.504 4.844 4.340 0.000 0.000 0.267 251 L C -0.565 176.238 176.870 -0.111 0.000 0.971 251 L CA 0.085 54.966 54.840 0.068 0.000 0.857 251 L CB 1.618 43.695 42.059 0.031 0.000 1.226 251 L HN 0.874 nan 8.230 nan 0.000 0.408 252 T N 3.432 117.815 114.554 -0.284 0.000 2.889 252 T HA 0.765 5.116 4.350 0.000 0.000 0.278 252 T C -1.072 173.271 174.700 -0.595 0.000 0.995 252 T CA -0.194 61.667 62.100 -0.397 0.000 0.966 252 T CB 0.600 69.276 68.868 -0.321 0.000 1.237 252 T HN 0.324 nan 8.240 nan 0.000 0.591 253 F N 0.103 120.039 119.950 -0.023 0.000 2.578 253 F HA 0.551 5.078 4.527 0.000 0.000 0.311 253 F C 0.946 176.800 175.800 0.089 0.000 1.094 253 F CA -0.590 57.431 58.000 0.034 0.000 0.923 253 F CB 0.768 39.712 39.000 -0.095 0.000 1.230 253 F HN 0.861 nan 8.300 nan 0.000 0.450 254 c N 0.509 119.287 118.600 0.297 0.000 0.168 254 c HA 0.161 4.731 4.570 0.000 0.000 0.017 254 c C 1.335 175.591 174.090 0.277 0.000 0.171 254 c CA 0.015 56.446 56.329 0.170 0.000 0.499 254 c CB -1.716 40.830 42.510 0.061 0.000 3.212 254 c HN 2.020 nan 8.230 nan 0.000 1.118 255 G N -0.036 108.896 108.800 0.220 0.000 2.645 255 G HA2 -0.113 3.847 3.960 0.000 0.000 0.239 255 G HA3 -0.113 3.847 3.960 0.000 0.000 0.239 255 G C 0.004 175.109 174.900 0.341 0.000 1.331 255 G CA 1.177 46.468 45.100 0.318 0.000 0.890 255 G HN 1.127 nan 8.290 nan 0.000 0.572 256 D N -1.218 119.461 120.400 0.465 0.000 2.133 256 D HA -0.104 4.536 4.640 0.000 0.000 0.192 256 D C 1.773 178.189 176.300 0.193 0.000 1.001 256 D CA 2.415 56.616 54.000 0.335 0.000 0.844 256 D CB -0.075 40.973 40.800 0.413 0.000 0.944 256 D HN 0.427 nan 8.370 nan 0.000 0.447 257 W N 0.968 122.087 121.300 -0.301 0.000 2.783 257 W HA 0.357 5.017 4.660 -0.000 0.000 0.287 257 W C 2.260 178.499 176.519 -0.466 0.000 1.085 257 W CA 1.170 58.145 57.345 -0.616 0.000 1.646 257 W CB -0.952 27.762 29.460 -1.244 0.000 1.135 257 W HN -0.070 nan 8.180 nan 0.000 0.548 258 A N 0.493 123.019 122.820 -0.490 0.000 2.019 258 A HA 0.035 4.355 4.320 0.000 0.000 0.219 258 A C 2.099 179.673 177.584 -0.016 0.000 1.164 258 A CA 1.893 53.748 52.037 -0.304 0.000 0.644 258 A CB -1.319 17.586 19.000 -0.159 0.000 0.805 258 A HN 0.398 nan 8.150 nan 0.000 0.449 259 G N -1.166 107.647 108.800 0.022 0.000 2.777 259 G HA2 0.153 4.113 3.960 0.000 0.000 0.211 259 G HA3 0.153 4.113 3.960 0.000 0.000 0.211 259 G C 0.598 175.499 174.900 0.000 0.000 1.149 259 G CA -0.257 44.831 45.100 -0.019 0.000 0.785 259 G HN 0.616 nan 8.290 nan 0.000 0.536 260 Q N 0.341 120.174 119.800 0.054 0.000 2.269 260 Q HA 0.297 4.637 4.340 0.000 0.000 0.300 260 Q C 1.609 177.662 176.000 0.089 0.000 1.070 260 Q CA -0.044 55.798 55.803 0.066 0.000 0.957 260 Q CB 1.187 29.975 28.738 0.084 0.000 1.131 260 Q HN 0.231 nan 8.270 nan 0.000 0.377 261 A N 2.819 125.682 122.820 0.072 0.000 1.908 261 A HA -0.258 4.062 4.320 0.000 0.000 0.218 261 A C 2.185 179.840 177.584 0.120 0.000 1.181 261 A CA 2.084 54.187 52.037 0.109 0.000 0.627 261 A CB -0.677 18.366 19.000 0.072 0.000 0.818 261 A HN 0.863 nan 8.150 nan 0.000 0.445 262 S N -0.083 115.663 115.700 0.078 0.000 2.382 262 S HA -0.124 4.346 4.470 0.000 0.000 0.228 262 S C 1.845 176.479 174.600 0.057 0.000 1.027 262 S CA 1.548 59.782 58.200 0.057 0.000 0.991 262 S CB -0.671 62.553 63.200 0.040 0.000 0.823 262 S HN 0.512 nan 8.310 nan 0.000 0.469 263 I N -0.314 120.305 120.570 0.082 0.000 2.339 263 I HA 0.050 4.220 4.170 0.000 0.000 0.245 263 I C 2.337 178.488 176.117 0.057 0.000 1.096 263 I CA 1.071 62.411 61.300 0.066 0.000 1.408 263 I CB -0.386 37.671 38.000 0.094 0.000 1.092 263 I HN 0.243 nan 8.210 nan 0.000 0.423 264 F N 2.509 122.428 119.950 -0.052 0.000 2.075 264 F HA -0.222 4.305 4.527 0.000 0.000 0.297 264 F C 2.371 178.128 175.800 -0.072 0.000 1.113 264 F CA 1.791 59.749 58.000 -0.070 0.000 1.218 264 F CB -0.352 38.620 39.000 -0.045 0.000 0.984 264 F HN 0.055 nan 8.300 nan 0.000 0.472 265 N N 0.456 119.183 118.700 0.045 0.000 2.244 265 N HA -0.080 4.660 4.740 0.000 0.000 0.183 265 N C 2.091 177.536 175.510 -0.107 0.000 1.016 265 N CA 1.168 54.172 53.050 -0.077 0.000 0.866 265 N CB -1.084 37.427 38.487 0.040 0.000 0.980 265 N HN 0.470 nan 8.380 nan 0.000 0.430 266 G N 0.613 109.377 108.800 -0.060 0.000 2.448 266 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 266 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 266 G C 1.385 176.224 174.900 -0.100 0.000 1.127 266 G CA 0.873 45.938 45.100 -0.059 0.000 0.766 266 G HN 0.420 nan 8.290 nan 0.000 0.552 267 A N -0.415 122.310 122.820 -0.157 0.000 2.238 267 A HA 0.472 4.792 4.320 0.000 0.000 0.208 267 A C 2.008 179.455 177.584 -0.227 0.000 1.177 267 A CA 1.237 53.160 52.037 -0.189 0.000 0.804 267 A CB -0.427 18.438 19.000 -0.224 0.000 0.823 267 A HN 1.551 nan 8.150 nan 0.000 0.482 268 G N -1.979 106.680 108.800 -0.234 0.000 2.157 268 G HA2 -0.262 3.699 3.960 0.000 0.000 0.248 268 G HA3 -0.262 3.699 3.960 0.000 0.000 0.248 268 G C 0.213 174.912 174.900 -0.334 0.000 0.979 268 G CA 0.048 45.013 45.100 -0.225 0.000 0.650 268 G HN 0.614 nan 8.290 nan 0.000 0.529 269 c N 2.866 121.118 118.600 -0.580 0.000 2.536 269 c HA 0.605 5.175 4.570 0.000 0.000 0.396 269 c C -1.091 172.649 174.090 -0.584 0.000 1.279 269 c CA -1.164 54.636 56.329 -0.882 0.000 2.148 269 c CB 1.013 42.374 42.510 -1.914 0.000 2.584 269 c HN 0.460 nan 8.230 nan 0.000 0.579 270 P HA 0.433 nan 4.420 nan 0.000 0.284 270 P C 0.431 177.878 177.300 0.244 0.000 1.253 270 P CA 1.094 64.199 63.100 0.008 0.000 0.800 270 P CB 0.868 32.607 31.700 0.066 0.000 0.961 271 G N 2.661 111.588 108.800 0.212 0.000 2.539 271 G HA2 -0.184 3.776 3.960 0.000 0.000 0.256 271 G HA3 -0.184 3.776 3.960 0.000 0.000 0.256 271 G C -0.153 174.912 174.900 0.276 0.000 1.233 271 G CA 0.170 45.403 45.100 0.220 0.000 0.936 271 G HN 0.911 nan 8.290 nan 0.000 0.571 272 S N -1.295 114.494 115.700 0.147 0.000 2.617 272 S HA 0.473 4.943 4.470 0.000 0.000 0.283 272 S C 1.471 175.898 174.600 -0.288 0.000 1.189 272 S CA 0.493 58.669 58.200 -0.040 0.000 1.036 272 S CB 1.452 64.628 63.200 -0.041 0.000 1.014 272 S HN 1.882 nan 8.310 nan 0.000 0.522 273 c N 2.495 120.589 118.600 -0.843 0.000 2.413 273 c HA -0.060 4.510 4.570 0.000 0.000 0.276 273 c C 2.503 176.421 174.090 -0.287 0.000 1.248 273 c CA 1.115 56.773 56.329 -1.119 0.000 1.742 273 c CB -1.486 40.401 42.510 -1.037 0.000 2.017 273 c HN 0.793 nan 8.230 nan 0.000 0.481 274 V N 0.744 120.550 119.914 -0.180 0.000 2.307 274 V HA -0.175 3.945 4.120 0.000 0.000 0.245 274 V C 2.262 178.343 176.094 -0.020 0.000 1.045 274 V CA 2.580 64.837 62.300 -0.072 0.000 1.024 274 V CB -0.842 30.946 31.823 -0.059 0.000 0.651 274 V HN 0.566 nan 8.190 nan 0.000 0.449 275 D N -1.047 119.355 120.400 0.003 0.000 2.123 275 D HA -0.256 4.384 4.640 0.000 0.000 0.196 275 D C 1.998 178.353 176.300 0.092 0.000 0.992 275 D CA 1.589 55.614 54.000 0.041 0.000 0.833 275 D CB -0.220 40.616 40.800 0.060 0.000 0.954 275 D HN 0.533 nan 8.370 nan 0.000 0.455 276 Y N 0.175 120.509 120.300 0.057 0.000 2.145 276 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 276 Y C 2.175 178.194 175.900 0.199 0.000 1.145 276 Y CA 1.350 59.546 58.100 0.161 0.000 1.148 276 Y CB -0.308 38.350 38.460 0.330 0.000 0.981 276 Y HN -0.102 nan 8.280 nan 0.000 0.507 277 V N 0.879 120.945 119.914 0.253 0.000 2.427 277 V HA -0.300 3.820 4.120 0.000 0.000 0.248 277 V C 1.990 178.030 176.094 -0.089 0.000 1.051 277 V CA 1.997 64.337 62.300 0.067 0.000 1.048 277 V CB -0.723 31.000 31.823 -0.167 0.000 0.666 277 V HN 0.447 nan 8.190 nan 0.000 0.456 278 N N 1.033 119.690 118.700 -0.071 0.000 2.120 278 N HA -0.128 4.612 4.740 0.000 0.000 0.188 278 N C 1.470 176.940 175.510 -0.067 0.000 1.024 278 N CA 1.791 54.792 53.050 -0.082 0.000 0.852 278 N CB -0.407 38.047 38.487 -0.055 0.000 1.003 278 N HN 0.634 nan 8.380 nan 0.000 0.424 279 N N -0.494 118.163 118.700 -0.071 0.000 2.205 279 N HA 0.160 4.900 4.740 0.000 0.000 0.201 279 N C -0.594 174.842 175.510 -0.123 0.000 1.128 279 N CA -0.068 52.934 53.050 -0.080 0.000 0.867 279 N CB 0.498 38.949 38.487 -0.059 0.000 0.996 279 N HN 0.099 nan 8.380 nan 0.000 0.503 280 N N 1.303 119.897 118.700 -0.176 0.000 2.735 280 N HA 0.130 4.871 4.740 0.000 0.000 0.312 280 N C -2.095 173.367 175.510 -0.079 0.000 1.843 280 N CA -1.037 51.860 53.050 -0.256 0.000 0.945 280 N CB 1.255 39.327 38.487 -0.691 0.000 1.299 280 N HN 0.156 nan 8.380 nan 0.000 0.489 281 P HA -0.190 nan 4.420 nan 0.000 0.216 281 P C 1.523 178.924 177.300 0.168 0.000 1.153 281 P CA 1.512 64.711 63.100 0.166 0.000 0.858 281 P CB 0.166 31.904 31.700 0.062 0.000 0.789 282 S N -0.243 115.486 115.700 0.048 0.000 2.474 282 S HA 0.029 4.499 4.470 0.000 0.000 0.235 282 S C 2.097 176.670 174.600 -0.046 0.000 0.997 282 S CA 0.806 59.038 58.200 0.053 0.000 0.949 282 S CB -1.216 61.998 63.200 0.024 0.000 0.766 282 S HN 0.150 nan 8.310 nan 0.000 0.517 283 A N 0.372 123.055 122.820 -0.229 0.000 2.172 283 A HA 0.290 4.610 4.320 0.000 0.000 0.216 283 A C 1.236 178.488 177.584 -0.555 0.000 1.154 283 A CA 0.491 52.271 52.037 -0.429 0.000 0.701 283 A CB -0.776 17.846 19.000 -0.631 0.000 0.789 283 A HN 0.640 nan 8.150 nan 0.000 0.465 284 F N -1.434 118.593 119.950 0.128 0.000 2.639 284 F HA 0.356 4.883 4.527 -0.000 0.000 0.302 284 F C 2.092 177.977 175.800 0.141 0.000 1.097 284 F CA 0.165 58.274 58.000 0.181 0.000 1.294 284 F CB 0.162 39.290 39.000 0.213 0.000 1.027 284 F HN 0.203 nan 8.300 nan 0.000 0.550 285 A N 0.472 123.355 122.820 0.105 0.000 1.978 285 A HA -0.194 4.126 4.320 0.000 0.000 0.220 285 A C 1.816 179.418 177.584 0.030 0.000 1.170 285 A CA 1.716 53.648 52.037 -0.175 0.000 0.636 285 A CB -0.396 18.493 19.000 -0.185 0.000 0.810 285 A HN 0.306 nan 8.150 nan 0.000 0.448 286 N N -0.229 118.562 118.700 0.152 0.000 2.276 286 N HA 0.249 4.989 4.740 0.000 0.000 0.212 286 N C 0.167 175.788 175.510 0.185 0.000 1.127 286 N CA 0.698 53.891 53.050 0.237 0.000 0.834 286 N CB 0.338 38.915 38.487 0.150 0.000 1.014 286 N HN 0.379 nan 8.380 nan 0.000 0.491 287 A N 1.148 124.137 122.820 0.282 0.000 3.126 287 A HA 0.276 4.596 4.320 0.000 0.000 0.268 287 A C -0.629 177.100 177.584 0.242 0.000 1.605 287 A CA -0.456 51.727 52.037 0.243 0.000 1.305 287 A CB -1.161 18.117 19.000 0.463 0.000 1.160 287 A HN 0.325 nan 8.150 nan 0.000 0.609 288 Y N -3.865 116.482 120.300 0.079 0.000 2.512 288 Y HA 0.717 5.267 4.550 0.000 0.000 0.348 288 Y C -0.905 175.053 175.900 0.096 0.000 0.990 288 Y CA -2.350 55.799 58.100 0.082 0.000 1.033 288 Y CB 0.654 39.136 38.460 0.038 0.000 1.259 288 Y HN 0.257 nan 8.280 nan 0.000 0.461 289 W N 2.751 124.197 121.300 0.244 0.000 2.315 289 W HA 0.359 5.019 4.660 0.000 0.000 0.316 289 W C -0.423 176.284 176.519 0.313 0.000 1.211 289 W CA 0.116 57.578 57.345 0.195 0.000 1.201 289 W CB 1.101 30.618 29.460 0.094 0.000 1.184 289 W HN 0.540 nan 8.180 nan 0.000 0.544 290 D N 4.255 124.994 120.400 0.565 0.000 2.471 290 D HA 0.360 5.000 4.640 0.000 0.000 0.245 290 D C -1.265 175.243 176.300 0.347 0.000 1.116 290 D CA -0.409 53.846 54.000 0.424 0.000 0.853 290 D CB 0.602 41.663 40.800 0.434 0.000 1.123 290 D HN 0.281 nan 8.370 nan 0.000 0.540 291 I N 3.260 123.970 120.570 0.234 0.000 2.406 291 I HA 0.370 4.540 4.170 0.000 0.000 0.290 291 I C 1.237 177.459 176.117 0.175 0.000 0.999 291 I CA -0.657 60.760 61.300 0.195 0.000 1.124 291 I CB 2.091 40.119 38.000 0.048 0.000 1.289 291 I HN 0.495 nan 8.210 nan 0.000 0.441 292 A N 4.537 127.475 122.820 0.197 0.000 1.898 292 A HA 0.126 4.447 4.320 0.000 0.000 0.214 292 A C 0.801 178.532 177.584 0.245 0.000 1.183 292 A CA 1.230 53.380 52.037 0.189 0.000 0.622 292 A CB -0.046 19.042 19.000 0.147 0.000 0.824 292 A HN 0.743 nan 8.150 nan 0.000 0.444 293 S N -2.916 112.957 115.700 0.289 0.000 2.567 293 S HA 0.570 5.040 4.470 0.000 0.000 0.270 293 S C -1.342 173.474 174.600 0.360 0.000 1.152 293 S CA -0.576 57.824 58.200 0.334 0.000 0.835 293 S CB 1.390 64.722 63.200 0.220 0.000 1.115 293 S HN 0.518 nan 8.310 nan 0.000 0.459 294 V N 1.579 121.723 119.914 0.384 0.000 2.531 294 V HA 0.653 4.773 4.120 0.000 0.000 0.301 294 V C -0.436 175.648 176.094 -0.017 0.000 1.034 294 V CA -0.609 61.812 62.300 0.201 0.000 0.865 294 V CB 1.759 33.816 31.823 0.389 0.000 0.995 294 V HN 0.924 nan 8.190 nan 0.000 0.424 295 R N 2.887 123.289 120.500 -0.164 0.000 2.670 295 R HA 0.862 5.202 4.340 0.000 0.000 0.289 295 R C -1.553 174.512 176.300 -0.391 0.000 0.965 295 R CA -0.758 55.128 56.100 -0.357 0.000 0.899 295 R CB 2.641 32.821 30.300 -0.200 0.000 1.173 295 R HN 0.485 nan 8.270 nan 0.000 0.456 296 V N 2.974 122.511 119.914 -0.629 0.000 2.604 296 V HA 0.473 4.593 4.120 0.000 0.000 0.305 296 V C -1.233 174.600 176.094 -0.434 0.000 1.043 296 V CA -0.846 61.192 62.300 -0.438 0.000 0.888 296 V CB 1.612 33.033 31.823 -0.670 0.000 0.995 296 V HN 0.594 nan 8.190 nan 0.000 0.429 297 Y N 2.351 122.590 120.300 -0.103 0.000 2.485 297 Y HA 0.720 5.271 4.550 0.000 0.000 0.345 297 Y C 0.284 176.246 175.900 0.105 0.000 0.998 297 Y CA -0.607 57.491 58.100 -0.003 0.000 1.059 297 Y CB 2.062 40.511 38.460 -0.019 0.000 1.234 297 Y HN 0.571 nan 8.280 nan 0.000 0.461 298 Q N 0.000 120.023 119.800 0.372 0.000 2.315 298 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 298 Q CA 0.000 56.052 55.803 0.415 0.000 1.022 298 Q CB 0.000 28.906 28.738 0.280 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481