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 2w39_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 0.000 177.371 177.584 -0.355 0.000 1.274 1 A CA 0.000 51.902 52.037 -0.226 0.000 0.836 1 A CB 0.000 18.786 19.000 -0.356 0.000 0.831 2 T N 1.390 115.690 114.554 -0.424 0.000 2.806 2 T HA 0.638 4.988 4.350 0.000 0.000 0.290 2 T C -1.018 173.326 174.700 -0.594 0.000 0.966 2 T CA 0.619 62.486 62.100 -0.389 0.000 1.060 2 T CB -0.035 68.684 68.868 -0.249 0.000 0.927 2 T HN 0.387 nan 8.240 nan 0.000 0.485 3 Y N 0.553 120.633 120.300 -0.366 0.000 2.605 3 Y HA 0.569 5.119 4.550 0.000 0.000 0.343 3 Y C 0.090 175.723 175.900 -0.444 0.000 1.036 3 Y CA -1.224 56.722 58.100 -0.256 0.000 1.065 3 Y CB 1.841 40.252 38.460 -0.082 0.000 1.288 3 Y HN 0.679 nan 8.280 nan 0.000 0.481 4 H N 0.081 119.369 119.070 0.364 0.000 2.821 4 H HA 0.421 4.977 4.556 0.000 0.000 0.373 4 H C -1.376 174.105 175.328 0.255 0.000 1.165 4 H CA -1.092 55.135 56.048 0.299 0.000 1.154 4 H CB 1.721 31.565 29.762 0.138 0.000 1.765 4 H HN 0.459 nan 8.280 nan 0.000 0.549 5 L N 1.739 123.078 121.223 0.193 0.000 2.540 5 L HA -0.001 4.340 4.340 0.000 0.000 0.276 5 L C 1.051 177.822 176.870 -0.166 0.000 1.212 5 L CA 0.656 55.326 54.840 -0.283 0.000 0.893 5 L CB 0.412 42.315 42.059 -0.260 0.000 1.138 5 L HN 0.828 nan 8.230 nan 0.000 0.491 6 E N 1.965 122.000 120.200 -0.275 0.000 2.306 6 E HA 0.180 4.530 4.350 0.000 0.000 0.201 6 E C -0.771 175.681 176.600 -0.247 0.000 0.874 6 E CA 0.505 56.815 56.400 -0.151 0.000 0.972 6 E CB 0.552 30.233 29.700 -0.032 0.000 0.957 6 E HN 0.725 nan 8.360 nan 0.000 0.492 7 D N 0.195 120.300 120.400 -0.491 0.000 2.947 7 D HA 0.211 4.852 4.640 0.000 0.000 0.224 7 D C -1.471 174.282 176.300 -0.912 0.000 1.230 7 D CA -0.530 53.024 54.000 -0.742 0.000 0.871 7 D CB 1.603 41.702 40.800 -1.168 0.000 1.671 7 D HN -0.049 nan 8.370 nan 0.000 0.507 8 N N 2.132 120.396 118.700 -0.726 0.000 2.573 8 N HA 0.203 4.943 4.740 0.000 0.000 0.262 8 N C -1.547 173.753 175.510 -0.350 0.000 1.029 8 N CA -0.500 52.257 53.050 -0.489 0.000 0.882 8 N CB 0.862 39.195 38.487 -0.257 0.000 1.204 8 N HN 0.281 nan 8.380 nan 0.000 0.519 9 W N 3.835 124.975 121.300 -0.267 0.000 2.329 9 W HA 0.572 5.232 4.660 0.000 0.000 0.312 9 W C -0.687 175.594 176.519 -0.396 0.000 1.054 9 W CA -0.715 56.294 57.345 -0.560 0.000 1.245 9 W CB 0.950 29.765 29.460 -1.076 0.000 1.255 9 W HN 0.014 nan 8.180 nan 0.000 0.436 10 V N 2.846 122.760 119.914 0.000 0.000 2.760 10 V HA 0.726 4.846 4.120 0.000 0.000 0.309 10 V C 0.740 176.979 176.094 0.242 0.000 1.077 10 V CA 0.006 62.432 62.300 0.211 0.000 0.910 10 V CB 1.182 33.086 31.823 0.135 0.000 1.008 10 V HN 0.868 nan 8.190 nan 0.000 0.424 11 G N 4.297 113.313 108.800 0.360 0.000 2.622 11 G HA2 -0.356 3.605 3.960 0.000 0.000 0.307 11 G HA3 -0.356 3.605 3.960 0.000 0.000 0.307 11 G C 1.340 176.371 174.900 0.218 0.000 1.226 11 G CA 1.306 46.536 45.100 0.216 0.000 0.997 11 G HN 1.702 nan 8.290 nan 0.000 0.551 12 S N 0.862 116.617 115.700 0.092 0.000 2.469 12 S HA 0.224 4.694 4.470 0.000 0.000 0.238 12 S C 2.589 177.238 174.600 0.081 0.000 0.998 12 S CA 1.826 60.063 58.200 0.063 0.000 0.957 12 S CB -0.489 62.719 63.200 0.014 0.000 0.764 12 S HN 2.020 nan 8.310 nan 0.000 0.514 13 A N 1.388 124.249 122.820 0.068 0.000 1.948 13 A HA 0.008 4.329 4.320 0.000 0.000 0.220 13 A C 1.781 179.332 177.584 -0.056 0.000 1.177 13 A CA 1.470 53.511 52.037 0.007 0.000 0.636 13 A CB -1.181 17.814 19.000 -0.008 0.000 0.815 13 A HN 0.572 nan 8.150 nan 0.000 0.449 14 F N 0.023 119.937 119.950 -0.060 0.000 2.269 14 F HA -0.104 4.423 4.527 0.000 0.000 0.301 14 F C 1.920 177.675 175.800 -0.076 0.000 1.082 14 F CA 1.082 58.958 58.000 -0.207 0.000 1.360 14 F CB -0.348 38.433 39.000 -0.366 0.000 1.041 14 F HN 0.122 nan 8.300 nan 0.000 0.512 15 L N -1.650 119.660 121.223 0.145 0.000 2.376 15 L HA -0.120 4.220 4.340 0.000 0.000 0.219 15 L C 1.940 178.858 176.870 0.081 0.000 1.133 15 L CA 0.812 55.720 54.840 0.114 0.000 0.816 15 L CB -0.519 41.583 42.059 0.071 0.000 0.933 15 L HN 0.011 nan 8.230 nan 0.000 0.449 16 S N -1.602 114.133 115.700 0.058 0.000 2.505 16 S HA -0.008 4.462 4.470 0.000 0.000 0.216 16 S C 1.708 176.324 174.600 0.026 0.000 1.018 16 S CA 0.829 59.052 58.200 0.039 0.000 0.911 16 S CB 0.372 63.594 63.200 0.036 0.000 0.818 16 S HN 0.567 nan 8.310 nan 0.000 0.497 17 T N -1.382 113.177 114.554 0.008 0.000 3.003 17 T HA 0.454 4.804 4.350 0.000 0.000 0.261 17 T C -0.030 174.576 174.700 -0.155 0.000 1.003 17 T CA -0.174 61.882 62.100 -0.073 0.000 0.917 17 T CB -0.031 68.726 68.868 -0.185 0.000 1.084 17 T HN 0.042 nan 8.240 nan 0.000 0.522 18 F N 2.389 122.192 119.950 -0.244 0.000 2.593 18 F HA 0.697 5.224 4.527 0.000 0.000 0.320 18 F C 0.489 176.245 175.800 -0.074 0.000 1.060 18 F CA -1.002 56.882 58.000 -0.193 0.000 0.940 18 F CB 2.088 40.976 39.000 -0.186 0.000 1.268 18 F HN 0.090 nan 8.300 nan 0.000 0.475 19 T N -2.249 112.361 114.554 0.094 0.000 2.942 19 T HA 0.550 4.900 4.350 0.000 0.000 0.289 19 T C -1.091 173.691 174.700 0.137 0.000 1.044 19 T CA -0.742 61.431 62.100 0.122 0.000 1.023 19 T CB 1.201 70.090 68.868 0.035 0.000 1.123 19 T HN 0.419 nan 8.240 nan 0.000 0.512 20 H N 0.654 119.724 119.070 -0.001 0.000 2.562 20 H HA 0.396 4.952 4.556 0.000 0.000 0.314 20 H C -0.023 175.274 175.328 -0.052 0.000 1.079 20 H CA -0.472 55.560 56.048 -0.026 0.000 1.349 20 H CB 0.661 30.421 29.762 -0.005 0.000 1.432 20 H HN 0.609 nan 8.280 nan 0.000 0.479 21 E N 2.078 122.258 120.200 -0.033 0.000 2.052 21 E HA 0.376 4.727 4.350 0.000 0.000 0.283 21 E C -0.459 176.122 176.600 -0.031 0.000 1.071 21 E CA -0.671 55.687 56.400 -0.070 0.000 0.851 21 E CB 0.896 30.496 29.700 -0.166 0.000 1.066 21 E HN 0.611 nan 8.360 nan 0.000 0.396 22 A N 5.713 128.554 122.820 0.036 0.000 2.923 22 A HA 0.357 4.677 4.320 0.000 0.000 0.306 22 A C 0.083 177.714 177.584 0.077 0.000 1.542 22 A CA -0.408 51.679 52.037 0.084 0.000 1.225 22 A CB -0.800 18.244 19.000 0.072 0.000 1.147 22 A HN 0.657 nan 8.150 nan 0.000 0.542 23 I N -1.751 118.885 120.570 0.110 0.000 2.785 23 I HA 0.841 5.011 4.170 0.000 0.000 0.302 23 I C 0.266 176.473 176.117 0.150 0.000 1.069 23 I CA -1.311 60.044 61.300 0.092 0.000 1.045 23 I CB 2.055 40.078 38.000 0.037 0.000 1.236 23 I HN 0.319 nan 8.210 nan 0.000 0.429 24 A N 2.867 125.737 122.820 0.084 0.000 2.540 24 A HA 0.049 4.369 4.320 0.000 0.000 0.239 24 A C -0.052 177.569 177.584 0.062 0.000 1.061 24 A CA 0.176 52.251 52.037 0.062 0.000 0.758 24 A CB -0.176 18.846 19.000 0.036 0.000 0.991 24 A HN 0.826 nan 8.150 nan 0.000 0.502 25 D N 2.887 123.307 120.400 0.033 0.000 2.401 25 D HA 0.215 4.855 4.640 0.000 0.000 0.254 25 D C -1.479 174.719 176.300 -0.171 0.000 1.192 25 D CA -1.464 52.544 54.000 0.013 0.000 0.885 25 D CB 0.876 41.614 40.800 -0.104 0.000 1.147 25 D HN 0.181 nan 8.370 nan 0.000 0.478 26 P HA -0.091 nan 4.420 nan 0.000 0.219 26 P C 0.739 177.692 177.300 -0.579 0.000 1.146 26 P CA 1.196 64.089 63.100 -0.344 0.000 0.808 26 P CB 0.091 31.639 31.700 -0.254 0.000 0.779 27 T N -5.796 108.506 114.554 -0.420 0.000 3.163 27 T HA 0.117 4.467 4.350 0.000 0.000 0.252 27 T C 0.098 174.748 174.700 -0.083 0.000 1.056 27 T CA -0.321 61.624 62.100 -0.258 0.000 0.947 27 T CB -1.224 67.470 68.868 -0.290 0.000 1.016 27 T HN 0.207 nan 8.240 nan 0.000 0.554 28 H N -0.518 118.565 119.070 0.022 0.000 2.862 28 H HA -0.100 4.457 4.556 0.001 0.000 0.290 28 H C 1.001 176.358 175.328 0.049 0.000 1.211 28 H CA 0.269 56.339 56.048 0.036 0.000 1.140 28 H CB -1.803 27.989 29.762 0.051 0.000 1.341 28 H HN 0.705 nan 8.280 nan 0.000 0.392 29 G N 0.116 108.958 108.800 0.071 0.000 2.599 29 G HA2 0.320 4.280 3.960 0.000 0.000 0.264 29 G HA3 0.320 4.280 3.960 0.000 0.000 0.264 29 G C 0.261 175.181 174.900 0.034 0.000 1.200 29 G CA -0.804 44.346 45.100 0.083 0.000 0.896 29 G HN 0.247 nan 8.290 nan 0.000 0.536 30 R N -0.078 120.458 120.500 0.060 0.000 4.138 30 R HA 0.391 4.731 4.340 0.000 0.000 0.206 30 R C -0.820 175.457 176.300 -0.037 0.000 1.667 30 R CA -0.195 55.901 56.100 -0.006 0.000 1.481 30 R CB -0.695 29.586 30.300 -0.032 0.000 1.388 30 R HN 0.262 nan 8.270 nan 0.000 0.776 31 V N 2.249 122.114 119.914 -0.081 0.000 2.925 31 V HA 0.490 4.611 4.120 0.000 0.000 0.311 31 V C -1.543 174.432 176.094 -0.198 0.000 1.104 31 V CA -1.064 61.146 62.300 -0.151 0.000 0.954 31 V CB 2.575 34.184 31.823 -0.356 0.000 1.022 31 V HN 0.641 nan 8.190 nan 0.000 0.427 32 N N 3.928 122.538 118.700 -0.149 0.000 2.564 32 N HA 0.411 5.151 4.740 0.000 0.000 0.248 32 N C -1.688 173.829 175.510 0.012 0.000 0.986 32 N CA -0.349 52.661 53.050 -0.067 0.000 0.921 32 N CB 0.631 39.104 38.487 -0.025 0.000 1.136 32 N HN 0.548 nan 8.380 nan 0.000 0.509 33 Y N 2.544 122.871 120.300 0.046 0.000 2.480 33 Y HA 0.159 4.709 4.550 0.001 0.000 0.341 33 Y C 0.733 176.669 175.900 0.060 0.000 1.031 33 Y CA -0.796 57.338 58.100 0.056 0.000 1.295 33 Y CB 0.315 38.797 38.460 0.037 0.000 1.162 33 Y HN 0.247 nan 8.280 nan 0.000 0.523 34 V N 1.321 121.390 119.914 0.259 0.000 2.837 34 V HA 0.524 4.644 4.120 0.000 0.000 0.310 34 V C 0.096 176.280 176.094 0.150 0.000 1.059 34 V CA -1.146 61.249 62.300 0.158 0.000 1.004 34 V CB 1.531 33.424 31.823 0.117 0.000 1.045 34 V HN 0.671 nan 8.190 nan 0.000 0.465 35 D N 1.689 122.134 120.400 0.075 0.000 2.414 35 D HA 0.063 4.703 4.640 0.000 0.000 0.251 35 D C 0.951 177.173 176.300 -0.130 0.000 1.252 35 D CA 0.210 54.230 54.000 0.032 0.000 0.999 35 D CB 0.940 41.747 40.800 0.012 0.000 1.093 35 D HN 0.759 nan 8.370 nan 0.000 0.515 36 Q N -0.136 119.503 119.800 -0.268 0.000 2.050 36 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 36 Q C 2.032 177.831 176.000 -0.335 0.000 0.980 36 Q CA 2.021 57.430 55.803 -0.657 0.000 0.840 36 Q CB -0.446 28.064 28.738 -0.379 0.000 0.898 36 Q HN 0.617 nan 8.270 nan 0.000 0.424 37 A N -0.208 122.515 122.820 -0.161 0.000 1.902 37 A HA -0.191 4.129 4.320 0.000 0.000 0.217 37 A C 2.240 179.781 177.584 -0.071 0.000 1.181 37 A CA 1.993 53.975 52.037 -0.091 0.000 0.623 37 A CB -1.041 17.928 19.000 -0.051 0.000 0.818 37 A HN 0.508 nan 8.150 nan 0.000 0.443 38 T N 0.218 114.735 114.554 -0.061 0.000 2.777 38 T HA 0.031 4.381 4.350 0.000 0.000 0.266 38 T C 2.243 176.934 174.700 -0.016 0.000 1.040 38 T CA 1.468 63.553 62.100 -0.024 0.000 1.141 38 T CB -0.460 68.408 68.868 -0.000 0.000 0.868 38 T HN 0.598 nan 8.240 nan 0.000 0.444 39 A N 1.326 124.120 122.820 -0.044 0.000 1.908 39 A HA -0.020 4.300 4.320 0.000 0.000 0.218 39 A C 2.305 179.897 177.584 0.013 0.000 1.181 39 A CA 1.287 53.329 52.037 0.007 0.000 0.627 39 A CB -0.889 18.114 19.000 0.005 0.000 0.818 39 A HN 0.469 nan 8.150 nan 0.000 0.445 40 L N -0.931 120.267 121.223 -0.041 0.000 2.056 40 L HA -0.170 4.170 4.340 0.000 0.000 0.207 40 L C 3.087 179.970 176.870 0.023 0.000 1.078 40 L CA 1.049 55.890 54.840 0.001 0.000 0.749 40 L CB -0.522 41.520 42.059 -0.029 0.000 0.901 40 L HN 0.432 nan 8.230 nan 0.000 0.433 41 A N -0.138 122.685 122.820 0.005 0.000 1.972 41 A HA -0.174 4.146 4.320 0.000 0.000 0.219 41 A C 2.140 179.736 177.584 0.019 0.000 1.169 41 A CA 1.444 53.488 52.037 0.011 0.000 0.635 41 A CB -0.241 18.759 19.000 0.000 0.000 0.810 41 A HN 0.336 nan 8.150 nan 0.000 0.446 42 K N -1.213 119.201 120.400 0.025 0.000 2.374 42 K HA 0.056 4.376 4.320 0.000 0.000 0.196 42 K C 0.218 176.844 176.600 0.043 0.000 1.023 42 K CA 0.231 56.534 56.287 0.026 0.000 1.103 42 K CB 0.149 32.665 32.500 0.025 0.000 0.848 42 K HN 0.386 nan 8.250 nan 0.000 0.528 43 N N 1.105 119.844 118.700 0.065 0.000 2.725 43 N HA -0.184 4.556 4.740 0.000 0.000 0.249 43 N C 0.168 175.747 175.510 0.114 0.000 1.103 43 N CA 0.385 53.492 53.050 0.096 0.000 0.707 43 N CB -1.370 37.156 38.487 0.066 0.000 1.043 43 N HN 0.246 nan 8.380 nan 0.000 0.553 44 L N -2.121 119.176 121.223 0.125 0.000 2.375 44 L HA 0.098 4.438 4.340 0.000 0.000 0.215 44 L C 0.481 177.467 176.870 0.194 0.000 1.108 44 L CA 0.866 55.803 54.840 0.162 0.000 0.830 44 L CB 0.072 42.230 42.059 0.164 0.000 0.959 44 L HN 0.128 nan 8.230 nan 0.000 0.457 45 T N -0.726 113.942 114.554 0.191 0.000 2.824 45 T HA 0.412 4.762 4.350 0.000 0.000 0.282 45 T C -1.602 173.226 174.700 0.213 0.000 0.993 45 T CA -0.270 61.954 62.100 0.207 0.000 0.967 45 T CB 1.764 70.798 68.868 0.275 0.000 0.960 45 T HN -0.053 nan 8.240 nan 0.000 0.441 46 Y N 2.064 122.394 120.300 0.051 0.000 2.354 46 Y HA 0.601 5.151 4.550 0.000 0.000 0.330 46 Y C -1.199 174.721 175.900 0.033 0.000 1.011 46 Y CA -0.919 57.202 58.100 0.035 0.000 1.099 46 Y CB 1.172 39.645 38.460 0.021 0.000 1.179 46 Y HN 0.743 nan 8.280 nan 0.000 0.442 47 A N 4.702 127.307 122.820 -0.358 0.000 2.745 47 A HA 0.687 5.007 4.320 0.000 0.000 0.301 47 A C -1.139 176.291 177.584 -0.257 0.000 1.188 47 A CA -0.191 51.731 52.037 -0.191 0.000 0.746 47 A CB 0.707 19.693 19.000 -0.023 0.000 1.207 47 A HN 0.613 nan 8.150 nan 0.000 0.432 48 S N 0.985 116.513 115.700 -0.287 0.000 2.543 48 S HA 0.707 5.178 4.470 0.000 0.000 0.274 48 S C 0.493 175.055 174.600 -0.062 0.000 1.149 48 S CA 0.917 58.991 58.200 -0.211 0.000 0.866 48 S CB 0.984 63.961 63.200 -0.372 0.000 1.111 48 S HN 2.655 nan 8.310 nan 0.000 0.457 49 G N 3.715 112.511 108.800 -0.006 0.000 2.583 49 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 49 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 49 G C -0.125 174.814 174.900 0.066 0.000 1.203 49 G CA 0.844 45.968 45.100 0.040 0.000 0.987 49 G HN 1.237 nan 8.290 nan 0.000 0.554 50 D N 0.581 121.033 120.400 0.086 0.000 2.615 50 D HA 0.422 5.062 4.640 0.000 0.000 0.236 50 D C 0.346 176.725 176.300 0.132 0.000 1.233 50 D CA 0.549 54.615 54.000 0.111 0.000 0.829 50 D CB 0.009 40.870 40.800 0.102 0.000 1.024 50 D HN 0.454 nan 8.370 nan 0.000 0.490 51 T N 0.650 115.281 114.554 0.128 0.000 2.921 51 T HA 0.448 4.798 4.350 0.000 0.000 0.297 51 T C -1.154 173.614 174.700 0.113 0.000 1.013 51 T CA -0.692 61.495 62.100 0.144 0.000 0.990 51 T CB 1.947 70.924 68.868 0.183 0.000 1.023 51 T HN 0.113 nan 8.240 nan 0.000 0.447 52 L N 4.927 126.197 121.223 0.078 0.000 2.325 52 L HA 0.664 5.005 4.340 0.000 0.000 0.281 52 L C -1.370 175.538 176.870 0.064 0.000 1.004 52 L CA -0.651 54.171 54.840 -0.030 0.000 0.823 52 L CB 0.705 42.531 42.059 -0.389 0.000 1.236 52 L HN 0.499 nan 8.230 nan 0.000 0.415 53 I N 6.467 127.128 120.570 0.152 0.000 2.377 53 I HA 0.404 4.574 4.170 0.000 0.000 0.293 53 I C -0.568 175.659 176.117 0.183 0.000 0.987 53 I CA -0.515 60.909 61.300 0.207 0.000 1.185 53 I CB 1.519 39.630 38.000 0.185 0.000 1.341 53 I HN 0.553 nan 8.210 nan 0.000 0.455 54 L N 7.242 128.615 121.223 0.251 0.000 2.376 54 L HA 0.618 4.958 4.340 0.000 0.000 0.275 54 L C -0.152 176.928 176.870 0.349 0.000 0.987 54 L CA -0.649 54.340 54.840 0.248 0.000 0.828 54 L CB 1.683 43.854 42.059 0.188 0.000 1.249 54 L HN 0.681 nan 8.230 nan 0.000 0.409 55 R N 2.551 123.226 120.500 0.293 0.000 2.799 55 R HA 0.914 5.255 4.340 0.000 0.000 0.270 55 R C -1.136 175.339 176.300 0.293 0.000 1.010 55 R CA -0.806 55.480 56.100 0.310 0.000 0.916 55 R CB 1.719 32.189 30.300 0.282 0.000 1.228 55 R HN 0.471 nan 8.270 nan 0.000 0.469 56 A N 0.965 123.984 122.820 0.331 0.000 2.351 56 A HA 0.162 4.483 4.320 0.000 0.000 0.257 56 A C -0.332 177.428 177.584 0.294 0.000 1.087 56 A CA -0.308 51.935 52.037 0.344 0.000 0.798 56 A CB 0.341 19.640 19.000 0.498 0.000 1.033 56 A HN 0.804 nan 8.150 nan 0.000 0.488 57 D N 0.977 121.482 120.400 0.176 0.000 2.487 57 D HA -0.061 4.579 4.640 0.000 0.000 0.243 57 D C 0.422 176.811 176.300 0.148 0.000 1.154 57 D CA 0.493 54.547 54.000 0.090 0.000 0.876 57 D CB 0.249 41.049 40.800 0.000 0.000 1.161 57 D HN 0.687 nan 8.370 nan 0.000 0.478 58 H N 1.224 120.353 119.070 0.099 0.000 2.567 58 H HA 0.167 4.723 4.556 0.000 0.000 0.267 58 H C 0.323 175.695 175.328 0.073 0.000 1.148 58 H CA -0.029 56.099 56.048 0.134 0.000 1.031 58 H CB -0.086 29.773 29.762 0.161 0.000 1.691 58 H HN 0.389 nan 8.280 nan 0.000 0.588 59 T N -2.835 111.621 114.554 -0.163 0.000 2.980 59 T HA 0.125 4.475 4.350 0.000 0.000 0.252 59 T C 0.676 175.333 174.700 -0.072 0.000 0.962 59 T CA 0.093 62.107 62.100 -0.142 0.000 0.932 59 T CB 0.058 68.792 68.868 -0.223 0.000 1.188 59 T HN 0.107 nan 8.240 nan 0.000 0.500 60 T N 3.455 117.969 114.554 -0.067 0.000 2.817 60 T HA 0.479 4.829 4.350 0.000 0.000 0.293 60 T C -0.359 174.311 174.700 -0.050 0.000 0.964 60 T CA -0.187 61.879 62.100 -0.057 0.000 1.085 60 T CB 1.275 70.106 68.868 -0.062 0.000 0.921 60 T HN 0.178 nan 8.240 nan 0.000 0.502 61 T N 4.946 119.474 114.554 -0.044 0.000 2.749 61 T HA 0.355 4.705 4.350 0.000 0.000 0.295 61 T C 0.463 175.132 174.700 -0.052 0.000 0.936 61 T CA -0.533 61.540 62.100 -0.046 0.000 1.060 61 T CB 0.060 68.906 68.868 -0.037 0.000 0.904 61 T HN 0.329 nan 8.240 nan 0.000 0.500 62 L N 2.663 123.846 121.223 -0.066 0.000 2.371 62 L HA 0.336 4.676 4.340 0.000 0.000 0.272 62 L C 1.130 177.969 176.870 -0.051 0.000 1.124 62 L CA -0.674 54.126 54.840 -0.068 0.000 0.816 62 L CB 0.821 42.824 42.059 -0.093 0.000 1.129 62 L HN 0.558 nan 8.230 nan 0.000 0.448 63 S N 3.252 118.926 115.700 -0.043 0.000 2.516 63 S HA 0.133 4.603 4.470 0.000 0.000 0.282 63 S C -1.479 173.100 174.600 -0.035 0.000 1.286 63 S CA -1.105 57.075 58.200 -0.033 0.000 1.066 63 S CB 0.827 64.010 63.200 -0.027 0.000 0.884 63 S HN 0.394 nan 8.310 nan 0.000 0.491 64 P HA -0.058 nan 4.420 nan 0.000 0.219 64 P C 0.938 178.224 177.300 -0.025 0.000 1.146 64 P CA 0.903 63.985 63.100 -0.029 0.000 0.808 64 P CB -0.026 31.661 31.700 -0.021 0.000 0.779 65 S N -2.337 113.350 115.700 -0.021 0.000 2.605 65 S HA 0.348 4.818 4.470 0.000 0.000 0.217 65 S C 1.070 175.659 174.600 -0.018 0.000 0.958 65 S CA -0.170 58.020 58.200 -0.017 0.000 0.919 65 S CB -0.413 62.779 63.200 -0.013 0.000 0.780 65 S HN 0.118 nan 8.310 nan 0.000 0.507 66 G N 1.552 110.338 108.800 -0.024 0.000 2.753 66 G HA2 0.669 4.629 3.960 0.000 0.000 0.285 66 G HA3 0.669 4.629 3.960 0.000 0.000 0.285 66 G C -3.089 171.793 174.900 -0.030 0.000 1.344 66 G CA -2.124 42.962 45.100 -0.024 0.000 1.050 66 G HN 0.153 nan 8.290 nan 0.000 0.532 67 P HA 0.255 nan 4.420 nan 0.000 0.271 67 P C 0.703 177.967 177.300 -0.059 0.000 1.244 67 P CA -0.038 63.040 63.100 -0.036 0.000 0.793 67 P CB 0.406 32.090 31.700 -0.027 0.000 0.984 68 G N 0.119 108.877 108.800 -0.071 0.000 2.570 68 G HA2 0.155 4.115 3.960 0.000 0.000 0.276 68 G HA3 0.155 4.115 3.960 0.000 0.000 0.276 68 G C -0.444 174.372 174.900 -0.140 0.000 1.346 68 G CA -0.547 44.487 45.100 -0.110 0.000 1.034 68 G HN 0.493 nan 8.290 nan 0.000 0.512 69 R N 0.033 120.394 120.500 -0.232 0.000 2.442 69 R HA 0.039 4.380 4.340 0.000 0.000 0.291 69 R C -0.222 176.013 176.300 -0.109 0.000 1.069 69 R CA -0.437 55.493 56.100 -0.283 0.000 1.022 69 R CB 0.055 29.928 30.300 -0.713 0.000 0.976 69 R HN 0.440 nan 8.270 nan 0.000 0.443 70 N N 1.570 120.241 118.700 -0.049 0.000 2.458 70 N HA 0.031 4.772 4.740 0.000 0.000 0.258 70 N C -0.648 174.939 175.510 0.128 0.000 1.219 70 N CA 0.388 53.461 53.050 0.038 0.000 0.902 70 N CB 1.476 39.989 38.487 0.043 0.000 1.076 70 N HN 0.564 nan 8.380 nan 0.000 0.455 71 S N -0.038 115.773 115.700 0.184 0.000 2.757 71 S HA 0.723 5.194 4.470 0.000 0.000 0.285 71 S C -1.549 173.282 174.600 0.385 0.000 1.196 71 S CA -0.678 57.689 58.200 0.277 0.000 0.856 71 S CB 0.479 63.844 63.200 0.275 0.000 1.212 71 S HN 0.309 nan 8.310 nan 0.000 0.516 72 V N 0.296 120.449 119.914 0.398 0.000 2.962 72 V HA 0.892 5.012 4.120 0.000 0.000 0.313 72 V C -0.947 175.181 176.094 0.056 0.000 1.099 72 V CA -0.909 61.553 62.300 0.270 0.000 0.971 72 V CB 1.757 33.687 31.823 0.179 0.000 1.028 72 V HN 1.012 nan 8.190 nan 0.000 0.430 73 R N 3.708 124.025 120.500 -0.304 0.000 2.507 73 R HA 0.700 5.040 4.340 0.000 0.000 0.298 73 R C -1.008 175.077 176.300 -0.359 0.000 1.087 73 R CA -0.590 55.227 56.100 -0.471 0.000 0.917 73 R CB 1.441 31.108 30.300 -1.054 0.000 1.173 73 R HN 1.060 nan 8.270 nan 0.000 0.472 74 I N 0.115 120.504 120.570 -0.302 0.000 2.498 74 I HA 0.632 4.802 4.170 0.000 0.000 0.301 74 I C -0.782 175.333 176.117 -0.002 0.000 0.984 74 I CA -0.935 60.230 61.300 -0.226 0.000 1.204 74 I CB 1.790 39.575 38.000 -0.358 0.000 1.362 74 I HN 0.572 nan 8.210 nan 0.000 0.471 75 R N 4.022 124.551 120.500 0.049 0.000 2.574 75 R HA 0.417 4.757 4.340 0.000 0.000 0.288 75 R C -0.617 175.387 176.300 -0.492 0.000 1.004 75 R CA -0.482 55.529 56.100 -0.148 0.000 0.895 75 R CB 1.891 32.070 30.300 -0.203 0.000 1.191 75 R HN 0.999 nan 8.270 nan 0.000 0.444 76 S N 3.777 118.867 115.700 -1.017 0.000 2.560 76 S HA 0.064 4.534 4.470 0.000 0.000 0.284 76 S C 1.490 175.722 174.600 -0.613 0.000 1.327 76 S CA -0.470 56.872 58.200 -1.429 0.000 1.055 76 S CB 0.591 63.192 63.200 -0.998 0.000 0.868 76 S HN 0.662 nan 8.310 nan 0.000 0.506 77 I N 1.256 121.537 120.570 -0.483 0.000 2.286 77 I HA -0.075 4.095 4.170 0.000 0.000 0.245 77 I C 1.397 177.383 176.117 -0.219 0.000 1.104 77 I CA 1.006 62.154 61.300 -0.253 0.000 1.397 77 I CB -0.177 37.725 38.000 -0.164 0.000 1.072 77 I HN 0.630 nan 8.210 nan 0.000 0.417 78 K N 1.004 121.279 120.400 -0.208 0.000 2.219 78 K HA 0.164 4.484 4.320 0.000 0.000 0.258 78 K C 0.172 176.500 176.600 -0.454 0.000 1.008 78 K CA 0.024 56.133 56.287 -0.297 0.000 0.928 78 K CB 0.719 33.060 32.500 -0.266 0.000 0.983 78 K HN 0.183 nan 8.250 nan 0.000 0.484 79 T N -1.399 112.793 114.554 -0.603 0.000 2.942 79 T HA 0.565 4.916 4.350 0.000 0.000 0.289 79 T C -1.033 173.118 174.700 -0.916 0.000 1.044 79 T CA -0.812 60.962 62.100 -0.544 0.000 1.023 79 T CB 0.617 69.338 68.868 -0.244 0.000 1.123 79 T HN 0.398 nan 8.240 nan 0.000 0.512 80 Y N -0.626 119.587 120.300 -0.145 0.000 2.534 80 Y HA 0.556 5.106 4.550 0.000 0.000 0.345 80 Y C 1.156 176.995 175.900 -0.103 0.000 1.031 80 Y CA -0.761 57.184 58.100 -0.259 0.000 1.022 80 Y CB 2.461 40.429 38.460 -0.819 0.000 1.292 80 Y HN 1.051 nan 8.280 nan 0.000 0.459 81 T N -3.409 111.238 114.554 0.156 0.000 3.066 81 T HA 0.187 4.537 4.350 0.000 0.000 0.176 81 T C 0.208 175.122 174.700 0.358 0.000 0.826 81 T CA -0.105 62.128 62.100 0.222 0.000 1.280 81 T CB -0.322 68.630 68.868 0.141 0.000 2.214 81 T HN 0.381 nan 8.240 nan 0.000 0.399 82 T N 3.287 118.002 114.554 0.267 0.000 2.752 82 T HA 0.488 4.838 4.350 0.000 0.000 0.295 82 T C -0.470 174.452 174.700 0.371 0.000 0.923 82 T CA -0.213 62.042 62.100 0.260 0.000 1.112 82 T CB -0.493 68.484 68.868 0.181 0.000 0.884 82 T HN 0.840 nan 8.240 nan 0.000 0.525 83 H N 0.163 119.283 119.070 0.083 0.000 2.917 83 H HA 0.518 5.074 4.556 0.000 0.000 0.299 83 H C -2.099 173.113 175.328 -0.193 0.000 1.418 83 H CA -0.934 55.106 56.048 -0.012 0.000 1.138 83 H CB 0.383 30.181 29.762 0.060 0.000 1.830 83 H HN 0.290 nan 8.280 nan 0.000 0.514 84 V N 0.590 120.316 119.914 -0.314 0.000 2.540 84 V HA 0.731 4.851 4.120 0.000 0.000 0.302 84 V C 0.075 176.201 176.094 0.054 0.000 1.035 84 V CA -0.266 61.883 62.300 -0.251 0.000 0.873 84 V CB 1.120 32.724 31.823 -0.364 0.000 0.992 84 V HN 1.049 nan 8.190 nan 0.000 0.428 85 A N 4.335 127.230 122.820 0.126 0.000 2.331 85 A HA 0.890 5.210 4.320 0.000 0.000 0.320 85 A C -0.966 176.778 177.584 0.267 0.000 1.138 85 A CA -0.551 51.584 52.037 0.162 0.000 0.790 85 A CB 1.595 20.743 19.000 0.247 0.000 1.206 85 A HN 0.701 nan 8.150 nan 0.000 0.470 86 V N 2.499 122.490 119.914 0.127 0.000 2.487 86 V HA 0.487 4.607 4.120 0.000 0.000 0.298 86 V C -1.180 175.005 176.094 0.152 0.000 1.028 86 V CA -0.243 62.228 62.300 0.285 0.000 0.860 86 V CB 1.043 33.035 31.823 0.283 0.000 0.991 86 V HN 0.727 nan 8.190 nan 0.000 0.427 87 F N 2.540 122.750 119.950 0.434 0.000 2.402 87 F HA 0.452 4.979 4.527 0.000 0.000 0.355 87 F C 0.160 176.221 175.800 0.434 0.000 1.123 87 F CA -0.561 57.689 58.000 0.415 0.000 1.021 87 F CB 1.527 40.770 39.000 0.405 0.000 1.160 87 F HN 0.415 nan 8.300 nan 0.000 0.451 88 D N 4.156 124.834 120.400 0.463 0.000 2.443 88 D HA 0.348 4.988 4.640 0.000 0.000 0.221 88 D C -1.121 175.293 176.300 0.189 0.000 1.097 88 D CA -0.098 54.031 54.000 0.215 0.000 0.865 88 D CB 1.199 42.148 40.800 0.250 0.000 1.034 88 D HN 0.198 nan 8.370 nan 0.000 0.511 89 V N 6.265 126.295 119.914 0.194 0.000 2.378 89 V HA 0.334 4.454 4.120 0.000 0.000 0.288 89 V C 1.518 177.730 176.094 0.197 0.000 1.016 89 V CA -0.659 61.860 62.300 0.365 0.000 0.840 89 V CB 1.566 33.805 31.823 0.693 0.000 0.994 89 V HN 0.469 nan 8.190 nan 0.000 0.431 90 R N 1.490 122.094 120.500 0.175 0.000 2.119 90 R HA 0.141 4.481 4.340 0.000 0.000 0.222 90 R C 0.576 176.966 176.300 0.151 0.000 1.088 90 R CA 0.685 56.831 56.100 0.077 0.000 0.984 90 R CB 0.212 30.583 30.300 0.119 0.000 0.884 90 R HN 0.716 nan 8.270 nan 0.000 0.447 91 H N -0.124 119.060 119.070 0.190 0.000 3.085 91 H HA 0.253 4.809 4.556 0.000 0.000 0.356 91 H C -1.416 173.946 175.328 0.057 0.000 1.178 91 H CA -0.642 55.455 56.048 0.081 0.000 1.214 91 H CB 1.656 31.340 29.762 -0.130 0.000 1.881 91 H HN -0.036 nan 8.280 nan 0.000 0.538 92 M N 2.647 122.024 119.600 -0.371 0.000 2.662 92 M HA 0.645 5.125 4.480 0.000 0.000 0.310 92 M C -3.010 172.750 176.300 -0.899 0.000 1.204 92 M CA -2.076 52.700 55.300 -0.873 0.000 0.891 92 M CB 2.721 34.596 32.600 -1.209 0.000 1.732 92 M HN 0.135 nan 8.290 nan 0.000 0.467 93 P HA 0.085 nan 4.420 nan 0.000 0.266 93 P C -1.626 175.395 177.300 -0.465 0.000 1.195 93 P CA 0.120 62.893 63.100 -0.545 0.000 0.768 93 P CB 0.428 31.845 31.700 -0.471 0.000 0.838 94 Q N 1.316 120.965 119.800 -0.252 0.000 2.484 94 Q HA 0.825 5.165 4.340 0.000 0.000 0.285 94 Q C -0.804 175.189 176.000 -0.012 0.000 1.097 94 Q CA -1.225 54.468 55.803 -0.183 0.000 0.802 94 Q CB 2.248 30.851 28.738 -0.225 0.000 1.444 94 Q HN 0.593 nan 8.270 nan 0.000 0.429 95 G N -0.214 108.584 108.800 -0.004 0.000 2.348 95 G HA2 0.008 3.968 3.960 0.000 0.000 0.606 95 G HA3 0.008 3.968 3.960 0.000 0.000 0.606 95 G C -0.774 174.185 174.900 0.098 0.000 1.466 95 G CA -0.815 44.309 45.100 0.040 0.000 0.950 95 G HN 0.855 nan 8.290 nan 0.000 0.657 96 c N 1.110 119.715 118.600 0.008 0.000 2.538 96 c HA 0.475 5.045 4.570 0.000 0.000 0.408 96 c C 2.040 176.376 174.090 0.411 0.000 1.421 96 c CA 2.179 58.482 56.329 -0.044 0.000 1.642 96 c CB -0.221 41.937 42.510 -0.586 0.000 2.553 96 c HN 2.670 nan 8.230 nan 0.000 0.604 97 G N 3.046 112.143 108.800 0.494 0.000 2.217 97 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 97 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 97 G C 0.165 175.334 174.900 0.448 0.000 0.990 97 G CA 0.407 45.863 45.100 0.594 0.000 0.627 97 G HN 1.095 nan 8.290 nan 0.000 0.522 98 T N -2.432 112.317 114.554 0.325 0.000 2.907 98 T HA 0.445 4.795 4.350 0.000 0.000 0.298 98 T C -0.271 174.455 174.700 0.044 0.000 1.017 98 T CA 0.227 62.361 62.100 0.057 0.000 1.118 98 T CB 1.965 70.847 68.868 0.024 0.000 0.948 98 T HN 1.053 nan 8.240 nan 0.000 0.531 99 W N 6.425 127.561 121.300 -0.272 0.000 2.330 99 W HA 0.401 5.061 4.660 -0.000 0.000 0.286 99 W C -3.054 173.367 176.519 -0.163 0.000 1.019 99 W CA -3.081 54.127 57.345 -0.228 0.000 1.485 99 W CB 0.880 30.221 29.460 -0.199 0.000 1.457 99 W HN 0.570 nan 8.180 nan 0.000 0.359 100 P HA 0.649 nan 4.420 nan 0.000 0.279 100 P C -0.954 176.495 177.300 0.248 0.000 1.252 100 P CA -0.121 63.040 63.100 0.102 0.000 0.811 100 P CB 2.493 34.060 31.700 -0.222 0.000 1.035 101 A N 0.851 123.907 122.820 0.394 0.000 2.574 101 A HA 0.725 5.046 4.320 0.000 0.000 0.297 101 A C -1.523 176.310 177.584 0.414 0.000 1.062 101 A CA -0.627 51.596 52.037 0.311 0.000 0.686 101 A CB 1.410 20.353 19.000 -0.094 0.000 1.285 101 A HN 0.541 nan 8.150 nan 0.000 0.403 102 A N 2.374 125.350 122.820 0.259 0.000 2.335 102 A HA 0.907 5.227 4.320 0.000 0.000 0.304 102 A C -0.699 177.029 177.584 0.239 0.000 1.118 102 A CA -0.409 51.660 52.037 0.053 0.000 0.757 102 A CB 0.650 19.372 19.000 -0.463 0.000 1.188 102 A HN 1.931 nan 8.150 nan 0.000 0.460 103 W N 0.861 122.152 121.300 -0.015 0.000 2.895 103 W HA 0.706 5.366 4.660 0.000 0.000 0.377 103 W C -1.412 175.216 176.519 0.183 0.000 1.191 103 W CA -0.816 56.582 57.345 0.089 0.000 1.179 103 W CB 0.290 29.804 29.460 0.089 0.000 1.469 103 W HN 0.632 nan 8.180 nan 0.000 0.577 104 E N 0.639 121.044 120.200 0.342 0.000 2.293 104 E HA 0.617 4.968 4.350 0.000 0.000 0.270 104 E C -1.126 175.609 176.600 0.225 0.000 0.879 104 E CA -0.631 55.874 56.400 0.174 0.000 0.756 104 E CB 3.088 32.982 29.700 0.323 0.000 1.208 104 E HN 0.395 nan 8.360 nan 0.000 0.428 105 T N 0.352 114.934 114.554 0.046 0.000 2.718 105 T HA 0.158 4.508 4.350 0.000 0.000 0.306 105 T C -2.066 172.683 174.700 0.081 0.000 1.485 105 T CA -0.679 61.520 62.100 0.164 0.000 0.997 105 T CB 1.671 70.707 68.868 0.280 0.000 1.504 105 T HN 0.410 nan 8.240 nan 0.000 0.497 106 D N 1.063 121.542 120.400 0.132 0.000 2.460 106 D HA 0.361 5.001 4.640 0.000 0.000 0.232 106 D C 0.842 177.220 176.300 0.131 0.000 1.079 106 D CA -0.262 53.786 54.000 0.080 0.000 0.864 106 D CB 1.313 42.151 40.800 0.063 0.000 1.048 106 D HN 0.579 nan 8.370 nan 0.000 0.523 107 E N 1.634 121.875 120.200 0.068 0.000 2.153 107 E HA -0.088 4.262 4.350 0.000 0.000 0.194 107 E C 1.875 178.537 176.600 0.103 0.000 0.988 107 E CA 0.923 57.374 56.400 0.084 0.000 0.811 107 E CB 0.196 29.889 29.700 -0.012 0.000 0.746 107 E HN 0.605 nan 8.360 nan 0.000 0.466 108 G N 1.554 110.391 108.800 0.061 0.000 2.509 108 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 108 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 108 G C 0.743 175.684 174.900 0.067 0.000 1.124 108 G CA 1.206 46.335 45.100 0.049 0.000 0.776 108 G HN 0.332 nan 8.290 nan 0.000 0.547 109 D N -2.271 118.184 120.400 0.091 0.000 2.636 109 D HA 0.007 4.647 4.640 0.000 0.000 0.270 109 D C -0.044 176.317 176.300 0.101 0.000 1.430 109 D CA -1.245 52.798 54.000 0.072 0.000 0.796 109 D CB -1.057 39.754 40.800 0.018 0.000 1.117 109 D HN 0.260 nan 8.370 nan 0.000 0.480 110 W N 3.168 124.466 121.300 -0.003 0.000 2.257 110 W HA 0.223 4.884 4.660 0.000 0.000 0.337 110 W C -1.375 175.147 176.519 0.005 0.000 1.321 110 W CA -0.769 56.579 57.345 0.005 0.000 1.267 110 W CB 0.970 30.447 29.460 0.028 0.000 1.187 110 W HN -0.048 nan 8.180 nan 0.000 0.565 111 P HA 0.032 nan 4.420 nan 0.000 0.262 111 P C 0.355 177.289 177.300 -0.609 0.000 1.304 111 P CA 0.431 62.724 63.100 -1.345 0.000 0.859 111 P CB 0.419 31.186 31.700 -1.555 0.000 1.310 112 N N 0.778 119.281 118.700 -0.329 0.000 2.459 112 N HA -0.040 4.700 4.740 0.000 0.000 0.181 112 N C 1.770 177.152 175.510 -0.214 0.000 1.046 112 N CA 1.189 54.100 53.050 -0.233 0.000 0.904 112 N CB -0.550 37.851 38.487 -0.144 0.000 0.964 112 N HN 0.264 nan 8.380 nan 0.000 0.444 113 G N -0.717 107.972 108.800 -0.184 0.000 3.042 113 G HA2 0.413 4.373 3.960 0.000 0.000 0.212 113 G HA3 0.413 4.373 3.960 0.000 0.000 0.212 113 G C 0.600 175.345 174.900 -0.259 0.000 1.166 113 G CA 0.273 45.292 45.100 -0.136 0.000 0.767 113 G HN 0.496 nan 8.290 nan 0.000 0.546 114 G N -0.515 107.994 108.800 -0.485 0.000 2.781 114 G HA2 0.026 3.986 3.960 0.000 0.000 0.683 114 G HA3 0.026 3.986 3.960 0.000 0.000 0.683 114 G C -0.693 174.072 174.900 -0.224 0.000 1.390 114 G CA -0.066 44.504 45.100 -0.884 0.000 0.850 114 G HN 0.739 nan 8.290 nan 0.000 0.557 115 E N -1.372 118.838 120.200 0.016 0.000 2.335 115 E HA 0.552 4.902 4.350 0.000 0.000 0.280 115 E C -1.220 175.734 176.600 0.591 0.000 0.918 115 E CA -0.930 55.746 56.400 0.460 0.000 0.765 115 E CB 2.192 32.224 29.700 0.553 0.000 1.218 115 E HN 0.853 nan 8.360 nan 0.000 0.425 116 V N 3.938 124.203 119.914 0.585 0.000 2.407 116 V HA 0.322 4.442 4.120 0.000 0.000 0.291 116 V C -0.897 175.452 176.094 0.424 0.000 1.018 116 V CA -0.923 61.627 62.300 0.418 0.000 0.842 116 V CB 1.604 33.616 31.823 0.314 0.000 0.996 116 V HN 0.645 nan 8.190 nan 0.000 0.426 117 D N 4.924 125.529 120.400 0.342 0.000 2.317 117 D HA 0.456 5.097 4.640 0.000 0.000 0.234 117 D C 0.756 177.188 176.300 0.219 0.000 1.112 117 D CA -0.191 53.984 54.000 0.292 0.000 0.840 117 D CB 2.726 43.660 40.800 0.222 0.000 1.078 117 D HN 0.347 nan 8.370 nan 0.000 0.486 118 I N 1.167 121.832 120.570 0.158 0.000 2.729 118 I HA 0.090 4.261 4.170 0.000 0.000 0.256 118 I C 0.801 176.805 176.117 -0.187 0.000 1.115 118 I CA 0.539 61.870 61.300 0.052 0.000 1.446 118 I CB 0.346 38.341 38.000 -0.007 0.000 1.176 118 I HN 0.140 nan 8.210 nan 0.000 0.446 119 I N 1.020 121.447 120.570 -0.239 0.000 2.436 119 I HA 0.399 4.569 4.170 0.000 0.000 0.289 119 I C -0.606 175.517 176.117 0.010 0.000 1.010 119 I CA -0.294 60.833 61.300 -0.288 0.000 1.098 119 I CB 1.925 39.733 38.000 -0.320 0.000 1.266 119 I HN 0.104 nan 8.210 nan 0.000 0.434 120 E N 3.962 124.189 120.200 0.045 0.000 2.422 120 E HA 0.676 5.026 4.350 0.000 0.000 0.289 120 E C -1.376 175.154 176.600 -0.117 0.000 0.985 120 E CA -0.561 55.912 56.400 0.122 0.000 0.812 120 E CB 2.551 32.376 29.700 0.207 0.000 1.226 120 E HN 0.823 nan 8.360 nan 0.000 0.419 121 G N 0.623 109.289 108.800 -0.222 0.000 2.489 121 G HA2 0.569 4.529 3.960 0.000 0.000 0.305 121 G HA3 0.569 4.529 3.960 0.000 0.000 0.305 121 G C -1.338 173.132 174.900 -0.716 0.000 1.311 121 G CA -0.018 44.588 45.100 -0.822 0.000 0.813 121 G HN 0.875 nan 8.290 nan 0.000 0.480 122 V N -3.265 116.122 119.914 -0.879 0.000 2.971 122 V HA 0.751 4.871 4.120 0.000 0.000 0.309 122 V C 0.090 175.972 176.094 -0.353 0.000 1.130 122 V CA -0.693 61.173 62.300 -0.724 0.000 0.964 122 V CB 1.711 32.727 31.823 -1.345 0.000 1.029 122 V HN 1.142 nan 8.190 nan 0.000 0.427 123 N N 2.074 120.668 118.700 -0.176 0.000 2.721 123 N HA -0.212 4.528 4.740 0.000 0.000 0.249 123 N C 0.178 175.629 175.510 -0.098 0.000 1.072 123 N CA 1.373 54.356 53.050 -0.112 0.000 0.710 123 N CB -1.119 37.277 38.487 -0.152 0.000 0.993 123 N HN 1.134 nan 8.380 nan 0.000 0.547 124 D N -2.063 118.326 120.400 -0.018 0.000 3.076 124 D HA -0.176 4.465 4.640 0.000 0.000 0.218 124 D C -0.429 175.906 176.300 0.057 0.000 1.156 124 D CA 0.947 54.957 54.000 0.016 0.000 0.921 124 D CB -0.795 39.965 40.800 -0.067 0.000 1.113 124 D HN 0.466 nan 8.370 nan 0.000 0.418 125 Q N 0.607 120.407 119.800 0.000 0.000 2.472 125 Q HA 0.302 4.642 4.340 0.000 0.000 0.227 125 Q C 0.294 176.240 176.000 -0.090 0.000 1.156 125 Q CA 0.082 55.843 55.803 -0.071 0.000 0.924 125 Q CB 1.290 29.941 28.738 -0.144 0.000 1.354 125 Q HN 0.171 nan 8.270 nan 0.000 0.525 126 S N 4.046 119.775 115.700 0.048 0.000 2.585 126 S HA 0.452 4.922 4.470 0.000 0.000 0.273 126 S C -1.868 172.714 174.600 -0.029 0.000 1.339 126 S CA -0.810 57.422 58.200 0.053 0.000 1.028 126 S CB 0.492 63.765 63.200 0.120 0.000 0.906 126 S HN 0.356 nan 8.310 nan 0.000 0.528 127 P HA 0.307 nan 4.420 nan 0.000 0.284 127 P C -0.899 176.321 177.300 -0.133 0.000 1.292 127 P CA -0.782 62.308 63.100 -0.017 0.000 0.800 127 P CB 0.292 32.001 31.700 0.015 0.000 1.188 128 N N -0.753 117.912 118.700 -0.059 0.000 2.441 128 N HA 0.295 5.035 4.740 0.000 0.000 0.251 128 N C -0.809 174.673 175.510 -0.047 0.000 1.242 128 N CA 0.068 53.055 53.050 -0.105 0.000 0.898 128 N CB 0.025 38.544 38.487 0.054 0.000 1.100 128 N HN 0.491 nan 8.380 nan 0.000 0.443 129 A N 2.886 125.680 122.820 -0.042 0.000 2.330 129 A HA 0.684 5.004 4.320 0.000 0.000 0.327 129 A C -0.729 176.926 177.584 0.118 0.000 1.155 129 A CA -0.627 51.449 52.037 0.066 0.000 0.803 129 A CB 0.598 19.665 19.000 0.112 0.000 1.208 129 A HN 0.711 nan 8.150 nan 0.000 0.477 130 M N 1.818 121.526 119.600 0.180 0.000 2.253 130 M HA 0.514 4.994 4.480 0.000 0.000 0.314 130 M C -0.816 175.689 176.300 0.342 0.000 1.019 130 M CA 0.145 55.604 55.300 0.265 0.000 0.932 130 M CB 2.562 35.356 32.600 0.324 0.000 1.606 130 M HN 0.641 nan 8.290 nan 0.000 0.430 131 T N 3.621 118.309 114.554 0.224 0.000 2.956 131 T HA 0.637 4.987 4.350 0.000 0.000 0.312 131 T C -0.881 173.771 174.700 -0.081 0.000 1.151 131 T CA -0.786 61.356 62.100 0.071 0.000 1.024 131 T CB 1.466 70.376 68.868 0.070 0.000 1.140 131 T HN 0.474 nan 8.240 nan 0.000 0.473 132 L N 3.005 124.025 121.223 -0.340 0.000 2.325 132 L HA 0.590 4.930 4.340 0.000 0.000 0.278 132 L C -0.075 176.707 176.870 -0.147 0.000 1.023 132 L CA -0.995 53.751 54.840 -0.157 0.000 0.811 132 L CB 1.071 42.966 42.059 -0.273 0.000 1.249 132 L HN 0.590 nan 8.230 nan 0.000 0.431 133 H N 1.286 120.361 119.070 0.008 0.000 2.609 133 H HA 0.504 5.061 4.556 0.000 0.000 0.344 133 H C -0.596 174.587 175.328 -0.241 0.000 1.040 133 H CA -0.474 55.539 56.048 -0.058 0.000 1.216 133 H CB 2.367 32.188 29.762 0.098 0.000 1.529 133 H HN 0.698 nan 8.280 nan 0.000 0.519 134 T N 0.045 114.487 114.554 -0.187 0.000 2.778 134 T HA 0.557 4.907 4.350 0.000 0.000 0.293 134 T C 0.658 175.218 174.700 -0.233 0.000 1.144 134 T CA -0.711 61.230 62.100 -0.265 0.000 1.010 134 T CB 1.685 70.445 68.868 -0.181 0.000 1.325 134 T HN 0.538 nan 8.240 nan 0.000 0.515 135 G N -0.124 108.586 108.800 -0.150 0.000 2.494 135 G HA2 0.561 4.521 3.960 0.000 0.000 0.270 135 G HA3 0.561 4.521 3.960 0.000 0.000 0.270 135 G C 0.386 175.299 174.900 0.022 0.000 1.423 135 G CA -0.512 44.533 45.100 -0.090 0.000 1.055 135 G HN 1.210 nan 8.290 nan 0.000 0.536 136 A N -0.891 121.944 122.820 0.025 0.000 2.483 136 A HA 0.404 4.725 4.320 0.000 0.000 0.238 136 A C 0.703 178.373 177.584 0.142 0.000 1.070 136 A CA 0.400 52.463 52.037 0.043 0.000 0.770 136 A CB -0.193 18.816 19.000 0.016 0.000 1.008 136 A HN 1.108 nan 8.150 nan 0.000 0.497 137 N N -1.524 117.210 118.700 0.058 0.000 2.806 137 N HA -0.154 4.586 4.740 0.000 0.000 0.248 137 N C -0.799 174.680 175.510 -0.052 0.000 1.081 137 N CA 1.084 54.165 53.050 0.051 0.000 0.680 137 N CB -1.831 36.719 38.487 0.104 0.000 0.941 137 N HN 1.012 nan 8.380 nan 0.000 0.554 138 c N 0.570 119.068 118.600 -0.170 0.000 2.679 138 c HA 0.826 5.396 4.570 0.000 0.000 0.354 138 c C -0.002 173.991 174.090 -0.161 0.000 1.067 138 c CA 0.297 56.438 56.329 -0.313 0.000 1.317 138 c CB 0.307 42.433 42.510 -0.640 0.000 1.843 138 c HN 0.624 nan 8.230 nan 0.000 0.459 139 A N 6.912 129.668 122.820 -0.107 0.000 2.486 139 A HA 1.016 5.336 4.320 0.000 0.000 0.289 139 A C -1.155 176.401 177.584 -0.047 0.000 1.176 139 A CA -0.584 51.413 52.037 -0.066 0.000 0.757 139 A CB 1.557 20.526 19.000 -0.053 0.000 1.337 139 A HN 0.693 nan 8.150 nan 0.000 0.423 140 M N 1.366 120.945 119.600 -0.035 0.000 2.530 140 M HA 0.443 4.923 4.480 0.000 0.000 0.307 140 M C -2.670 173.591 176.300 -0.064 0.000 1.161 140 M CA -2.409 52.866 55.300 -0.042 0.000 0.903 140 M CB 1.275 33.874 32.600 -0.002 0.000 1.711 140 M HN 0.428 nan 8.290 nan 0.000 0.451 141 P HA 0.226 nan 4.420 nan 0.000 0.272 141 P C 0.187 177.443 177.300 -0.074 0.000 1.223 141 P CA -0.105 62.952 63.100 -0.072 0.000 0.784 141 P CB 0.422 32.077 31.700 -0.075 0.000 0.923 142 A N 1.695 124.482 122.820 -0.056 0.000 1.972 142 A HA -0.057 4.263 4.320 0.000 0.000 0.219 142 A C 1.309 178.860 177.584 -0.056 0.000 1.169 142 A CA 1.543 53.547 52.037 -0.055 0.000 0.635 142 A CB -0.615 18.362 19.000 -0.037 0.000 0.810 142 A HN 0.560 nan 8.150 nan 0.000 0.446 143 S N -0.197 115.477 115.700 -0.044 0.000 2.561 143 S HA 0.606 5.076 4.470 0.000 0.000 0.303 143 S C -0.614 173.971 174.600 -0.025 0.000 1.110 143 S CA -0.821 57.361 58.200 -0.030 0.000 1.034 143 S CB 0.605 63.797 63.200 -0.012 0.000 1.010 143 S HN 0.672 nan 8.310 nan 0.000 0.482 144 R N 2.136 122.629 120.500 -0.011 0.000 2.692 144 R HA 0.381 4.721 4.340 0.000 0.000 0.269 144 R C -1.554 174.814 176.300 0.113 0.000 1.030 144 R CA -0.685 55.450 56.100 0.059 0.000 0.882 144 R CB 0.074 30.362 30.300 -0.021 0.000 1.250 144 R HN 0.461 nan 8.270 nan 0.000 0.465 145 T N 3.740 118.404 114.554 0.184 0.000 2.751 145 T HA 0.421 4.772 4.350 0.000 0.000 0.290 145 T C 0.270 174.945 174.700 -0.042 0.000 0.919 145 T CA 0.117 62.233 62.100 0.027 0.000 1.136 145 T CB -0.402 68.431 68.868 -0.058 0.000 0.875 145 T HN 0.499 nan 8.240 nan 0.000 0.532 146 M N 0.851 120.419 119.600 -0.053 0.000 2.790 146 M HA 0.394 4.874 4.480 0.000 0.000 0.272 146 M C 0.661 176.923 176.300 -0.065 0.000 1.168 146 M CA -0.993 54.246 55.300 -0.102 0.000 0.829 146 M CB 1.312 33.853 32.600 -0.097 0.000 1.675 146 M HN 0.274 nan 8.290 nan 0.000 0.505 147 T N -2.025 112.489 114.554 -0.067 0.000 3.067 147 T HA 0.342 4.692 4.350 0.000 0.000 0.257 147 T C 0.835 175.536 174.700 0.002 0.000 1.105 147 T CA 0.706 62.791 62.100 -0.024 0.000 1.104 147 T CB -0.318 68.539 68.868 -0.019 0.000 0.925 147 T HN 0.894 nan 8.240 nan 0.000 0.498 148 G N 0.329 109.124 108.800 -0.008 0.000 2.563 148 G HA2 0.466 4.426 3.960 0.000 0.000 0.283 148 G HA3 0.466 4.426 3.960 0.000 0.000 0.283 148 G C -1.163 173.769 174.900 0.054 0.000 1.309 148 G CA -0.818 44.300 45.100 0.030 0.000 1.022 148 G HN 0.646 nan 8.290 nan 0.000 0.501 149 H N -0.834 118.220 119.070 -0.026 0.000 2.589 149 H HA 0.624 5.180 4.556 0.000 0.000 0.335 149 H C 0.186 175.496 175.328 -0.030 0.000 1.019 149 H CA -0.256 55.776 56.048 -0.026 0.000 1.213 149 H CB 0.961 30.714 29.762 -0.014 0.000 1.472 149 H HN 0.612 nan 8.280 nan 0.000 0.508 150 A N 3.409 125.924 122.820 -0.508 0.000 2.462 150 A HA 0.283 4.603 4.320 0.000 0.000 0.243 150 A C 1.213 178.481 177.584 -0.527 0.000 1.076 150 A CA 0.391 52.191 52.037 -0.395 0.000 0.773 150 A CB -0.017 18.820 19.000 -0.273 0.000 1.010 150 A HN 1.000 nan 8.150 nan 0.000 0.493 151 T N -1.061 113.355 114.554 -0.230 0.000 2.999 151 T HA 0.201 4.552 4.350 0.000 0.000 0.247 151 T C 0.419 175.064 174.700 -0.091 0.000 1.012 151 T CA 0.339 62.361 62.100 -0.129 0.000 1.048 151 T CB 0.010 68.854 68.868 -0.039 0.000 1.020 151 T HN 0.612 nan 8.240 nan 0.000 0.478 152 N N 0.528 119.178 118.700 -0.085 0.000 2.324 152 N HA 0.334 5.074 4.740 0.000 0.000 0.285 152 N C -1.299 174.176 175.510 -0.058 0.000 1.076 152 N CA -0.443 52.563 53.050 -0.073 0.000 0.864 152 N CB 1.896 40.333 38.487 -0.084 0.000 1.632 152 N HN -0.069 nan 8.380 nan 0.000 0.478 153 N N 1.280 119.946 118.700 -0.056 0.000 2.187 153 N HA 0.048 4.788 4.740 0.000 0.000 0.212 153 N C -0.773 174.711 175.510 -0.043 0.000 1.152 153 N CA -0.056 52.969 53.050 -0.042 0.000 0.872 153 N CB 0.057 38.513 38.487 -0.052 0.000 1.025 153 N HN 0.500 nan 8.380 nan 0.000 0.514 154 N N 0.486 119.152 118.700 -0.056 0.000 2.444 154 N HA 0.124 4.864 4.740 0.000 0.000 0.262 154 N C 0.547 176.004 175.510 -0.088 0.000 0.974 154 N CA -0.438 52.572 53.050 -0.065 0.000 0.933 154 N CB 0.711 39.163 38.487 -0.059 0.000 1.137 154 N HN -0.090 nan 8.380 nan 0.000 0.498 155 c N 1.057 119.596 118.600 -0.102 0.000 2.563 155 c HA 0.125 4.695 4.570 0.000 0.000 0.268 155 c C 0.720 174.727 174.090 -0.138 0.000 1.365 155 c CA -0.386 55.860 56.329 -0.138 0.000 1.754 155 c CB -1.261 41.165 42.510 -0.140 0.000 1.932 155 c HN 0.702 nan 8.230 nan 0.000 0.536 156 D N 1.431 121.765 120.400 -0.110 0.000 2.346 156 D HA 0.110 4.750 4.640 0.000 0.000 0.260 156 D C 1.348 177.602 176.300 -0.077 0.000 1.252 156 D CA 0.155 54.099 54.000 -0.093 0.000 0.895 156 D CB 0.995 41.756 40.800 -0.064 0.000 1.097 156 D HN 0.242 nan 8.370 nan 0.000 0.489 157 V N 1.914 121.778 119.914 -0.084 0.000 2.759 157 V HA -0.178 3.942 4.120 0.000 0.000 0.256 157 V C 1.333 177.428 176.094 0.002 0.000 1.080 157 V CA 1.547 63.837 62.300 -0.016 0.000 1.101 157 V CB -0.900 30.931 31.823 0.014 0.000 0.698 157 V HN 0.438 nan 8.190 nan 0.000 0.477 158 N N 1.364 120.047 118.700 -0.027 0.000 2.459 158 N HA -0.051 4.689 4.740 0.000 0.000 0.181 158 N C 1.473 176.980 175.510 -0.006 0.000 1.046 158 N CA 1.494 54.539 53.050 -0.008 0.000 0.904 158 N CB -0.047 38.428 38.487 -0.021 0.000 0.964 158 N HN 0.807 nan 8.380 nan 0.000 0.444 159 T N -3.617 110.927 114.554 -0.017 0.000 3.016 159 T HA 0.057 4.407 4.350 0.000 0.000 0.271 159 T C 0.537 175.223 174.700 -0.024 0.000 0.968 159 T CA -0.275 61.815 62.100 -0.018 0.000 0.891 159 T CB 0.133 68.989 68.868 -0.021 0.000 1.149 159 T HN 0.083 nan 8.240 nan 0.000 0.524 160 D N 1.228 121.610 120.400 -0.030 0.000 2.368 160 D HA 0.310 4.950 4.640 0.000 0.000 0.218 160 D C 1.577 177.853 176.300 -0.041 0.000 1.112 160 D CA 0.241 54.215 54.000 -0.043 0.000 0.834 160 D CB -0.372 40.388 40.800 -0.066 0.000 0.953 160 D HN 0.547 nan 8.370 nan 0.000 0.505 161 G N 1.298 110.085 108.800 -0.022 0.000 2.143 161 G HA2 -0.389 3.571 3.960 0.000 0.000 0.249 161 G HA3 -0.389 3.571 3.960 0.000 0.000 0.249 161 G C 0.559 175.455 174.900 -0.006 0.000 0.981 161 G CA 0.075 45.164 45.100 -0.018 0.000 0.665 161 G HN 0.541 nan 8.290 nan 0.000 0.528 162 N N -1.383 117.329 118.700 0.020 0.000 2.783 162 N HA -0.183 4.558 4.740 0.000 0.000 0.247 162 N C 1.340 176.884 175.510 0.058 0.000 1.089 162 N CA 2.708 55.810 53.050 0.086 0.000 0.690 162 N CB -1.294 37.264 38.487 0.118 0.000 0.991 162 N HN 1.367 nan 8.380 nan 0.000 0.552 163 T N -3.971 110.559 114.554 -0.040 0.000 2.978 163 T HA 0.497 4.847 4.350 0.000 0.000 0.248 163 T C 1.181 175.709 174.700 -0.286 0.000 1.018 163 T CA 0.915 62.928 62.100 -0.145 0.000 1.026 163 T CB 0.374 69.141 68.868 -0.169 0.000 1.032 163 T HN 1.152 nan 8.240 nan 0.000 0.485 164 G N 1.255 109.845 108.800 -0.350 0.000 2.855 164 G HA2 -0.186 3.774 3.960 0.000 0.000 0.352 164 G HA3 -0.186 3.774 3.960 0.000 0.000 0.352 164 G C -0.039 174.684 174.900 -0.295 0.000 1.415 164 G CA -0.538 44.227 45.100 -0.559 0.000 0.871 164 G HN 1.566 nan 8.290 nan 0.000 0.543 165 c N -0.019 118.446 118.600 -0.226 0.000 2.255 165 c HA 0.887 5.457 4.570 0.000 0.000 0.326 165 c C 1.020 175.143 174.090 0.055 0.000 1.258 165 c CA 0.094 56.386 56.329 -0.062 0.000 1.676 165 c CB 0.311 42.826 42.510 0.008 0.000 2.314 165 c HN 1.893 nan 8.230 nan 0.000 0.509 166 G N 2.141 110.973 108.800 0.054 0.000 2.454 166 G HA2 0.721 4.681 3.960 0.000 0.000 0.329 166 G HA3 0.721 4.681 3.960 0.000 0.000 0.329 166 G C -1.315 173.647 174.900 0.104 0.000 1.177 166 G CA -0.650 44.513 45.100 0.106 0.000 0.951 166 G HN 0.913 nan 8.290 nan 0.000 0.485 167 V N 0.691 120.683 119.914 0.129 0.000 2.686 167 V HA 0.357 4.477 4.120 0.000 0.000 0.306 167 V C -0.351 175.785 176.094 0.070 0.000 1.065 167 V CA -0.748 61.570 62.300 0.030 0.000 0.894 167 V CB 1.740 33.527 31.823 -0.059 0.000 1.004 167 V HN 0.811 nan 8.190 nan 0.000 0.424 168 Q N 2.301 122.144 119.800 0.072 0.000 2.243 168 Q HA 0.693 5.033 4.340 0.000 0.000 0.252 168 Q C 0.220 176.273 176.000 0.089 0.000 0.909 168 Q CA -0.370 55.487 55.803 0.089 0.000 0.922 168 Q CB 1.902 30.710 28.738 0.117 0.000 1.215 168 Q HN 0.952 nan 8.270 nan 0.000 0.427 169 A N 4.014 126.884 122.820 0.083 0.000 2.425 169 A HA 0.181 4.501 4.320 0.000 0.000 0.242 169 A C -1.627 176.006 177.584 0.081 0.000 1.077 169 A CA -0.991 51.102 52.037 0.093 0.000 0.781 169 A CB -0.077 18.985 19.000 0.102 0.000 1.020 169 A HN 0.613 nan 8.150 nan 0.000 0.494 170 P HA 0.024 nan 4.420 nan 0.000 0.236 170 P C 0.448 177.791 177.300 0.071 0.000 1.177 170 P CA 1.132 64.272 63.100 0.067 0.000 0.773 170 P CB -0.094 31.642 31.700 0.059 0.000 0.878 171 T N -4.757 109.858 114.554 0.103 0.000 2.885 171 T HA 0.679 5.029 4.350 0.000 0.000 0.285 171 T C 1.236 175.998 174.700 0.103 0.000 1.019 171 T CA -0.346 61.822 62.100 0.112 0.000 1.010 171 T CB 1.989 70.957 68.868 0.167 0.000 1.022 171 T HN -0.092 nan 8.240 nan 0.000 0.466 172 A N 2.490 125.363 122.820 0.088 0.000 1.933 172 A HA -0.098 4.222 4.320 0.000 0.000 0.218 172 A C 2.015 179.667 177.584 0.113 0.000 1.175 172 A CA 1.763 53.849 52.037 0.082 0.000 0.628 172 A CB -1.097 17.939 19.000 0.060 0.000 0.814 172 A HN 0.968 nan 8.150 nan 0.000 0.444 173 N N 0.685 119.479 118.700 0.156 0.000 2.515 173 N HA -0.073 4.667 4.740 0.000 0.000 0.191 173 N C 1.099 176.778 175.510 0.281 0.000 1.182 173 N CA 1.321 54.503 53.050 0.219 0.000 0.879 173 N CB -0.886 37.730 38.487 0.215 0.000 0.984 173 N HN 0.448 nan 8.380 nan 0.000 0.453 174 S N -2.255 113.474 115.700 0.049 0.000 2.515 174 S HA -0.027 4.443 4.470 0.000 0.000 0.231 174 S C 0.108 174.612 174.600 -0.159 0.000 0.987 174 S CA -0.028 57.889 58.200 -0.472 0.000 0.936 174 S CB -0.503 62.496 63.200 -0.334 0.000 0.766 174 S HN 0.470 nan 8.310 nan 0.000 0.528 175 Y N -0.287 119.933 120.300 -0.135 0.000 2.592 175 Y HA 0.495 5.046 4.550 0.000 0.000 0.334 175 Y C 0.387 176.196 175.900 -0.152 0.000 1.136 175 Y CA -0.015 57.925 58.100 -0.266 0.000 1.042 175 Y CB 0.894 39.221 38.460 -0.221 0.000 1.325 175 Y HN 0.451 nan 8.280 nan 0.000 0.457 176 G N 4.015 112.186 108.800 -1.049 0.000 2.598 176 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 176 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 176 G C -2.139 172.575 174.900 -0.311 0.000 1.302 176 G CA -0.288 44.416 45.100 -0.660 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 2.208 179.470 177.300 -0.062 0.000 1.150 177 P CA 2.537 65.560 63.100 -0.128 0.000 0.843 177 P CB -0.124 31.524 31.700 -0.087 0.000 0.787 178 S N -1.715 113.973 115.700 -0.020 0.000 2.356 178 S HA -0.199 4.271 4.470 0.000 0.000 0.223 178 S C 1.791 176.431 174.600 0.067 0.000 1.032 178 S CA 1.074 59.290 58.200 0.027 0.000 1.005 178 S CB -1.169 62.064 63.200 0.054 0.000 0.867 178 S HN 0.058 nan 8.310 nan 0.000 0.449 179 F N 2.884 122.770 119.950 -0.107 0.000 2.095 179 F HA -0.153 4.374 4.527 0.000 0.000 0.298 179 F C 2.094 177.819 175.800 -0.125 0.000 1.104 179 F CA 2.070 60.015 58.000 -0.091 0.000 1.232 179 F CB -0.530 38.364 39.000 -0.176 0.000 0.987 179 F HN 0.258 nan 8.300 nan 0.000 0.475 180 N N 0.873 119.575 118.700 0.003 0.000 2.142 180 N HA -0.136 4.604 4.740 0.000 0.000 0.186 180 N C 1.993 177.443 175.510 -0.099 0.000 1.023 180 N CA 1.436 54.387 53.050 -0.165 0.000 0.852 180 N CB -0.890 37.372 38.487 -0.374 0.000 0.998 180 N HN 0.438 nan 8.380 nan 0.000 0.424 181 A N 0.693 123.477 122.820 -0.062 0.000 2.019 181 A HA -0.114 4.207 4.320 0.000 0.000 0.219 181 A C 1.968 179.525 177.584 -0.046 0.000 1.164 181 A CA 1.438 53.455 52.037 -0.033 0.000 0.644 181 A CB -0.522 18.467 19.000 -0.019 0.000 0.805 181 A HN 0.267 nan 8.150 nan 0.000 0.449 182 N N -1.100 117.552 118.700 -0.079 0.000 2.398 182 N HA 0.191 4.931 4.740 0.000 0.000 0.188 182 N C 0.934 176.351 175.510 -0.155 0.000 1.122 182 N CA 1.085 54.082 53.050 -0.088 0.000 0.866 182 N CB 0.035 38.488 38.487 -0.057 0.000 0.970 182 N HN 0.554 nan 8.380 nan 0.000 0.462 183 G N -1.136 107.550 108.800 -0.191 0.000 2.143 183 G HA2 -0.120 3.840 3.960 0.000 0.000 0.248 183 G HA3 -0.120 3.840 3.960 0.000 0.000 0.248 183 G C 0.807 175.460 174.900 -0.412 0.000 0.991 183 G CA 0.453 45.426 45.100 -0.212 0.000 0.689 183 G HN 0.897 nan 8.290 nan 0.000 0.522 184 G N -1.256 107.069 108.800 -0.792 0.000 2.514 184 G HA2 0.447 4.407 3.960 0.000 0.000 0.265 184 G HA3 0.447 4.407 3.960 0.000 0.000 0.265 184 G C 1.180 175.557 174.900 -0.872 0.000 1.150 184 G CA 1.263 45.392 45.100 -1.617 0.000 0.959 184 G HN 2.786 nan 8.290 nan 0.000 0.556 185 G N -3.116 105.404 108.800 -0.466 0.000 2.351 185 G HA2 0.445 4.405 3.960 0.000 0.000 0.279 185 G HA3 0.445 4.405 3.960 0.000 0.000 0.279 185 G C -1.493 173.346 174.900 -0.101 0.000 1.297 185 G CA 0.122 45.053 45.100 -0.282 0.000 0.886 185 G HN 1.213 nan 8.290 nan 0.000 0.493 186 W N 0.082 121.508 121.300 0.211 0.000 2.587 186 W HA 0.641 5.302 4.660 0.000 0.000 0.324 186 W C -1.370 175.339 176.519 0.317 0.000 1.040 186 W CA -0.700 56.819 57.345 0.290 0.000 1.222 186 W CB 1.930 31.469 29.460 0.133 0.000 1.381 186 W HN 0.399 nan 8.180 nan 0.000 0.483 187 Y N 1.328 122.077 120.300 0.747 0.000 2.352 187 Y HA 0.561 5.111 4.550 0.000 0.000 0.339 187 Y C 0.257 176.565 175.900 0.680 0.000 0.992 187 Y CA -0.561 57.944 58.100 0.675 0.000 1.100 187 Y CB 1.862 40.627 38.460 0.508 0.000 1.192 187 Y HN 0.384 nan 8.280 nan 0.000 0.458 188 A N 5.025 128.305 122.820 0.767 0.000 2.386 188 A HA 0.814 5.134 4.320 0.000 0.000 0.311 188 A C -1.317 176.756 177.584 0.814 0.000 1.068 188 A CA -0.785 51.678 52.037 0.710 0.000 0.743 188 A CB 1.665 20.945 19.000 0.467 0.000 1.258 188 A HN 0.626 nan 8.150 nan 0.000 0.429 189 M N 2.387 122.389 119.600 0.670 0.000 2.204 189 M HA 0.392 4.872 4.480 0.000 0.000 0.293 189 M C -1.166 175.354 176.300 0.366 0.000 0.994 189 M CA -0.114 55.507 55.300 0.535 0.000 0.925 189 M CB 1.386 34.243 32.600 0.428 0.000 1.577 189 M HN 0.911 nan 8.290 nan 0.000 0.439 190 E N 4.628 125.093 120.200 0.442 0.000 2.151 190 E HA 0.448 4.798 4.350 0.000 0.000 0.275 190 E C -1.277 175.420 176.600 0.161 0.000 0.936 190 E CA -0.445 56.096 56.400 0.235 0.000 0.777 190 E CB 1.637 31.616 29.700 0.465 0.000 1.108 190 E HN 0.738 nan 8.360 nan 0.000 0.401 191 R N 3.232 123.679 120.500 -0.089 0.000 2.480 191 R HA 0.367 4.708 4.340 0.000 0.000 0.306 191 R C -0.841 175.380 176.300 -0.132 0.000 0.958 191 R CA -0.241 55.796 56.100 -0.105 0.000 0.861 191 R CB 1.455 31.678 30.300 -0.127 0.000 1.171 191 R HN 0.695 nan 8.270 nan 0.000 0.445 192 T N -0.853 113.523 114.554 -0.296 0.000 2.773 192 T HA 0.173 4.523 4.350 0.000 0.000 0.278 192 T C 0.753 175.329 174.700 -0.207 0.000 1.011 192 T CA -0.855 61.075 62.100 -0.285 0.000 1.014 192 T CB 1.346 69.887 68.868 -0.546 0.000 1.293 192 T HN 0.616 nan 8.240 nan 0.000 0.554 193 N N -0.168 118.457 118.700 -0.125 0.000 2.289 193 N HA -0.107 4.633 4.740 0.000 0.000 0.184 193 N C 1.344 176.826 175.510 -0.047 0.000 1.016 193 N CA 1.145 54.168 53.050 -0.045 0.000 0.872 193 N CB -0.076 38.406 38.487 -0.008 0.000 0.973 193 N HN 0.540 nan 8.380 nan 0.000 0.433 194 S N -0.604 115.016 115.700 -0.134 0.000 2.503 194 S HA 0.157 4.628 4.470 0.000 0.000 0.215 194 S C -0.228 174.448 174.600 0.127 0.000 1.003 194 S CA 0.013 58.209 58.200 -0.007 0.000 0.910 194 S CB 0.200 63.436 63.200 0.060 0.000 0.790 194 S HN 0.468 nan 8.310 nan 0.000 0.514 195 F N -1.120 118.895 119.950 0.108 0.000 2.770 195 F HA 0.629 5.156 4.527 0.000 0.000 0.313 195 F C -1.875 173.989 175.800 0.106 0.000 1.154 195 F CA -1.818 56.263 58.000 0.134 0.000 0.923 195 F CB 0.542 39.731 39.000 0.316 0.000 1.301 195 F HN -0.238 nan 8.300 nan 0.000 0.449 196 I N 1.990 122.860 120.570 0.501 0.000 2.509 196 I HA 0.512 4.682 4.170 0.000 0.000 0.293 196 I C -0.875 175.576 176.117 0.558 0.000 1.020 196 I CA -0.757 60.803 61.300 0.434 0.000 1.088 196 I CB 2.292 40.380 38.000 0.145 0.000 1.267 196 I HN 0.574 nan 8.210 nan 0.000 0.430 197 K N 4.798 125.439 120.400 0.402 0.000 2.371 197 K HA 0.764 5.085 4.320 0.000 0.000 0.251 197 K C -1.496 175.128 176.600 0.041 0.000 0.934 197 K CA -0.765 55.531 56.287 0.015 0.000 0.798 197 K CB 3.082 35.285 32.500 -0.495 0.000 1.204 197 K HN 0.222 nan 8.250 nan 0.000 0.427 198 V N 2.175 122.059 119.914 -0.049 0.000 2.656 198 V HA 0.452 4.573 4.120 0.000 0.000 0.307 198 V C -0.941 175.180 176.094 0.045 0.000 1.051 198 V CA -0.914 61.511 62.300 0.207 0.000 0.893 198 V CB 1.456 33.487 31.823 0.347 0.000 0.999 198 V HN 0.689 nan 8.190 nan 0.000 0.426 199 W N 3.725 125.199 121.300 0.291 0.000 2.632 199 W HA 0.556 5.217 4.660 0.000 0.000 0.328 199 W C -0.932 175.626 176.519 0.066 0.000 1.044 199 W CA -0.739 56.674 57.345 0.112 0.000 1.225 199 W CB 2.156 31.717 29.460 0.168 0.000 1.396 199 W HN 0.520 nan 8.180 nan 0.000 0.499 200 F N 3.500 123.357 119.950 -0.156 0.000 2.458 200 F HA 0.608 5.136 4.527 0.001 0.000 0.336 200 F C -1.695 173.777 175.800 -0.546 0.000 1.114 200 F CA -1.760 55.982 58.000 -0.430 0.000 0.987 200 F CB 0.702 39.410 39.000 -0.487 0.000 1.130 200 F HN 0.089 nan 8.300 nan 0.000 0.458 201 F N 7.211 126.599 119.950 -0.936 0.000 2.507 201 F HA 0.477 5.004 4.527 0.000 0.000 0.328 201 F C -2.220 173.006 175.800 -0.957 0.000 1.136 201 F CA -2.163 55.388 58.000 -0.750 0.000 0.930 201 F CB 1.628 40.468 39.000 -0.267 0.000 1.166 201 F HN 0.323 nan 8.300 nan 0.000 0.436 202 P HA 0.101 nan 4.420 nan 0.000 0.274 202 P C 0.518 177.831 177.300 0.022 0.000 1.237 202 P CA -0.368 62.581 63.100 -0.251 0.000 0.793 202 P CB 1.224 32.924 31.700 -0.001 0.000 0.977 203 R N 2.818 123.274 120.500 -0.074 0.000 2.117 203 R HA -0.180 4.160 4.340 0.000 0.000 0.243 203 R C 1.519 177.880 176.300 0.101 0.000 1.143 203 R CA 2.239 58.269 56.100 -0.116 0.000 0.968 203 R CB -1.082 29.074 30.300 -0.239 0.000 0.863 203 R HN 0.558 nan 8.270 nan 0.000 0.444 204 N N -0.245 118.491 118.700 0.060 0.000 2.268 204 N HA 0.092 4.832 4.740 0.000 0.000 0.204 204 N C -0.593 174.960 175.510 0.071 0.000 1.124 204 N CA 0.470 53.558 53.050 0.063 0.000 0.838 204 N CB -0.064 38.440 38.487 0.029 0.000 0.994 204 N HN 0.222 nan 8.380 nan 0.000 0.489 205 A N 0.194 123.075 122.820 0.102 0.000 2.546 205 A HA 0.441 4.761 4.320 0.000 0.000 0.243 205 A C 1.464 179.060 177.584 0.020 0.000 1.063 205 A CA 0.232 52.313 52.037 0.074 0.000 0.757 205 A CB -0.132 18.942 19.000 0.123 0.000 0.991 205 A HN 0.378 nan 8.150 nan 0.000 0.503 206 G N 1.058 109.863 108.800 0.008 0.000 2.572 206 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 206 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 206 G C 0.785 175.644 174.900 -0.068 0.000 1.133 206 G CA 0.714 45.800 45.100 -0.024 0.000 0.791 206 G HN 1.010 nan 8.290 nan 0.000 0.538 207 N N -0.971 117.689 118.700 -0.066 0.000 2.235 207 N HA 0.213 4.953 4.740 0.000 0.000 0.231 207 N C -0.016 175.301 175.510 -0.323 0.000 1.177 207 N CA -0.487 52.496 53.050 -0.111 0.000 0.874 207 N CB 0.977 39.466 38.487 0.004 0.000 1.097 207 N HN 0.018 nan 8.380 nan 0.000 0.518 208 V N 2.175 121.800 119.914 -0.483 0.000 2.529 208 V HA 0.187 4.307 4.120 0.000 0.000 0.292 208 V C -2.055 173.457 176.094 -0.970 0.000 1.028 208 V CA -1.454 60.209 62.300 -1.061 0.000 1.074 208 V CB 0.377 31.637 31.823 -0.938 0.000 0.958 208 V HN 0.203 nan 8.190 nan 0.000 0.481 209 P HA 0.075 nan 4.420 nan 0.000 0.264 209 P C 0.536 177.379 177.300 -0.762 0.000 1.183 209 P CA 0.411 62.995 63.100 -0.859 0.000 0.763 209 P CB 0.389 31.410 31.700 -1.132 0.000 0.807 210 N N 2.568 120.974 118.700 -0.488 0.000 2.149 210 N HA -0.218 4.522 4.740 0.000 0.000 0.188 210 N C 1.055 176.337 175.510 -0.379 0.000 1.019 210 N CA 1.586 54.404 53.050 -0.388 0.000 0.857 210 N CB -0.208 38.138 38.487 -0.235 0.000 0.997 210 N HN 0.342 nan 8.380 nan 0.000 0.426 211 D N 0.012 120.205 120.400 -0.345 0.000 2.133 211 D HA -0.158 4.482 4.640 0.000 0.000 0.195 211 D C 1.842 177.905 176.300 -0.396 0.000 0.997 211 D CA 1.007 54.861 54.000 -0.245 0.000 0.840 211 D CB -0.165 40.644 40.800 0.015 0.000 0.947 211 D HN 0.451 nan 8.370 nan 0.000 0.452 212 I N 0.480 120.592 120.570 -0.764 0.000 2.277 212 I HA -0.157 4.014 4.170 0.000 0.000 0.243 212 I C 2.403 178.060 176.117 -0.766 0.000 1.094 212 I CA 0.860 61.679 61.300 -0.803 0.000 1.393 212 I CB -0.139 37.183 38.000 -1.129 0.000 1.078 212 I HN -0.078 nan 8.210 nan 0.000 0.417 213 A N -0.455 121.764 122.820 -1.001 0.000 1.929 213 A HA -0.114 4.206 4.320 0.000 0.000 0.216 213 A C 2.352 179.764 177.584 -0.286 0.000 1.176 213 A CA 1.886 53.274 52.037 -1.083 0.000 0.628 213 A CB -0.361 17.976 19.000 -1.106 0.000 0.816 213 A HN 0.356 nan 8.150 nan 0.000 0.444 214 S N -2.074 113.494 115.700 -0.221 0.000 2.512 214 S HA 0.380 4.850 4.470 0.000 0.000 0.216 214 S C 1.145 175.749 174.600 0.008 0.000 1.006 214 S CA 0.525 58.691 58.200 -0.056 0.000 0.915 214 S CB 0.351 63.507 63.200 -0.074 0.000 0.824 214 S HN 1.587 nan 8.310 nan 0.000 0.497 215 G N 4.016 112.819 108.800 0.005 0.000 2.314 215 G HA2 -0.197 3.763 3.960 0.000 0.000 0.292 215 G HA3 -0.197 3.763 3.960 0.000 0.000 0.292 215 G C -2.092 172.887 174.900 0.131 0.000 1.059 215 G CA -0.268 44.900 45.100 0.115 0.000 0.982 215 G HN 0.424 nan 8.290 nan 0.000 0.505 216 P HA 0.416 nan 4.420 nan 0.000 0.273 216 P C 1.056 178.483 177.300 0.212 0.000 1.250 216 P CA 0.429 63.591 63.100 0.103 0.000 0.793 216 P CB 0.740 32.473 31.700 0.054 0.000 1.011 217 A N 0.879 123.801 122.820 0.170 0.000 2.119 217 A HA 0.059 4.379 4.320 0.000 0.000 0.216 217 A C 0.915 178.693 177.584 0.324 0.000 1.152 217 A CA 1.115 53.281 52.037 0.216 0.000 0.708 217 A CB -0.708 18.362 19.000 0.117 0.000 0.805 217 A HN 0.585 nan 8.150 nan 0.000 0.460 218 T N 0.834 115.519 114.554 0.218 0.000 2.807 218 T HA 0.600 4.950 4.350 0.000 0.000 0.279 218 T C -0.320 174.367 174.700 -0.021 0.000 0.993 218 T CA -0.215 61.943 62.100 0.097 0.000 0.970 218 T CB 1.229 70.166 68.868 0.117 0.000 0.950 218 T HN 0.431 nan 8.240 nan 0.000 0.441 219 I N 0.467 120.942 120.570 -0.158 0.000 2.934 219 I HA 0.822 4.992 4.170 0.000 0.000 0.306 219 I C -1.177 174.821 176.117 -0.198 0.000 1.110 219 I CA -1.075 60.120 61.300 -0.175 0.000 1.019 219 I CB 2.560 40.364 38.000 -0.327 0.000 1.227 219 I HN 0.375 nan 8.210 nan 0.000 0.434 220 N N 1.849 120.429 118.700 -0.200 0.000 2.558 220 N HA 0.220 4.960 4.740 0.000 0.000 0.285 220 N C 0.248 175.393 175.510 -0.607 0.000 1.112 220 N CA -0.118 52.757 53.050 -0.292 0.000 0.857 220 N CB 1.774 40.158 38.487 -0.171 0.000 1.376 220 N HN 0.854 nan 8.380 nan 0.000 0.526 221 T N -0.645 113.387 114.554 -0.870 0.000 3.072 221 T HA -0.037 4.313 4.350 0.000 0.000 0.266 221 T C 0.751 175.066 174.700 -0.641 0.000 1.127 221 T CA 0.776 61.981 62.100 -1.491 0.000 1.107 221 T CB -0.001 68.213 68.868 -1.090 0.000 0.910 221 T HN 0.244 nan 8.240 nan 0.000 0.513 222 D N 2.165 122.376 120.400 -0.316 0.000 2.265 222 D HA -0.068 4.572 4.640 0.000 0.000 0.208 222 D C 1.462 177.727 176.300 -0.059 0.000 0.977 222 D CA 0.788 54.715 54.000 -0.122 0.000 0.871 222 D CB -0.291 40.456 40.800 -0.087 0.000 0.925 222 D HN 0.430 nan 8.370 nan 0.000 0.485 223 N N -0.705 117.954 118.700 -0.068 0.000 2.270 223 N HA -0.024 4.716 4.740 0.000 0.000 0.198 223 N C 0.551 176.202 175.510 0.235 0.000 1.117 223 N CA 0.001 53.096 53.050 0.074 0.000 0.845 223 N CB 0.063 38.591 38.487 0.069 0.000 0.980 223 N HN 0.279 nan 8.380 nan 0.000 0.486 224 W N 1.213 122.422 121.300 -0.153 0.000 3.278 224 W HA 0.418 5.078 4.660 0.000 0.000 0.308 224 W C 1.309 177.860 176.519 0.054 0.000 1.253 224 W CA -0.130 57.069 57.345 -0.245 0.000 1.759 224 W CB -0.535 28.504 29.460 -0.702 0.000 1.093 224 W HN -0.019 nan 8.180 nan 0.000 0.648 225 G N 0.363 109.360 108.800 0.329 0.000 2.750 225 G HA2 -0.247 3.713 3.960 0.000 0.000 0.228 225 G HA3 -0.247 3.713 3.960 0.000 0.000 0.228 225 G C -0.013 175.145 174.900 0.430 0.000 1.367 225 G CA -0.416 44.871 45.100 0.312 0.000 0.871 225 G HN -0.076 nan 8.290 nan 0.000 0.560 226 T N 4.294 118.989 114.554 0.236 0.000 2.888 226 T HA 0.479 4.829 4.350 0.000 0.000 0.301 226 T C -1.373 173.329 174.700 0.004 0.000 1.001 226 T CA 0.358 62.498 62.100 0.067 0.000 1.147 226 T CB 1.175 70.036 68.868 -0.012 0.000 0.931 226 T HN 0.656 nan 8.240 nan 0.000 0.541 227 P HA 0.159 nan 4.420 nan 0.000 0.272 227 P C 0.672 177.714 177.300 -0.430 0.000 1.230 227 P CA -0.294 62.258 63.100 -0.914 0.000 0.788 227 P CB 0.627 31.624 31.700 -1.171 0.000 0.949 228 T N -0.025 114.324 114.554 -0.341 0.000 2.770 228 T HA 0.064 4.414 4.350 0.000 0.000 0.263 228 T C 0.946 175.569 174.700 -0.127 0.000 1.039 228 T CA 1.456 63.478 62.100 -0.129 0.000 1.142 228 T CB -0.222 68.653 68.868 0.010 0.000 0.868 228 T HN 0.664 nan 8.240 nan 0.000 0.435 229 A N 0.549 123.267 122.820 -0.170 0.000 2.371 229 A HA 0.726 5.046 4.320 0.000 0.000 0.311 229 A C -1.433 175.962 177.584 -0.315 0.000 1.068 229 A CA -0.728 51.160 52.037 -0.248 0.000 0.744 229 A CB 1.052 19.978 19.000 -0.124 0.000 1.239 229 A HN 0.447 nan 8.150 nan 0.000 0.435 230 F N 2.005 121.554 119.950 -0.668 0.000 2.539 230 F HA 0.695 5.222 4.527 0.000 0.000 0.318 230 F C -1.713 173.672 175.800 -0.691 0.000 1.135 230 F CA -1.046 56.630 58.000 -0.540 0.000 0.915 230 F CB 1.423 40.187 39.000 -0.393 0.000 1.176 230 F HN 0.504 nan 8.300 nan 0.000 0.440 231 F N 7.355 127.233 119.950 -0.121 0.000 2.451 231 F HA 0.356 4.883 4.527 0.000 0.000 0.367 231 F C -2.267 173.323 175.800 -0.350 0.000 1.100 231 F CA -2.071 55.791 58.000 -0.230 0.000 1.171 231 F CB 0.571 39.544 39.000 -0.046 0.000 1.405 231 F HN 0.228 nan 8.300 nan 0.000 0.482 232 P HA 0.089 nan 4.420 nan 0.000 0.277 232 P C 0.074 177.309 177.300 -0.108 0.000 1.271 232 P CA -0.309 62.508 63.100 -0.471 0.000 0.795 232 P CB 0.950 32.187 31.700 -0.772 0.000 1.101 233 N N -1.761 116.940 118.700 0.001 0.000 2.314 233 N HA -0.028 4.712 4.740 0.000 0.000 0.200 233 N C 0.826 176.341 175.510 0.007 0.000 1.135 233 N CA 0.220 53.288 53.050 0.030 0.000 0.835 233 N CB -1.370 37.162 38.487 0.074 0.000 0.989 233 N HN 0.133 nan 8.380 nan 0.000 0.478 234 T N 0.973 115.511 114.554 -0.027 0.000 2.653 234 T HA -0.181 4.169 4.350 0.000 0.000 0.268 234 T C 0.549 175.241 174.700 -0.014 0.000 1.035 234 T CA 1.978 64.065 62.100 -0.020 0.000 1.154 234 T CB -0.281 68.558 68.868 -0.048 0.000 0.862 234 T HN 0.548 nan 8.240 nan 0.000 0.441 235 N N -0.751 117.932 118.700 -0.028 0.000 2.365 235 N HA 0.384 5.124 4.740 0.000 0.000 0.257 235 N C -1.114 174.373 175.510 -0.038 0.000 1.287 235 N CA -0.215 52.820 53.050 -0.026 0.000 0.882 235 N CB 1.111 39.577 38.487 -0.035 0.000 1.250 235 N HN 0.253 nan 8.380 nan 0.000 0.507 236 c N 0.675 119.258 118.600 -0.028 0.000 2.832 236 c HA 0.207 4.777 4.570 0.000 0.000 0.383 236 c C -1.412 172.697 174.090 0.033 0.000 1.046 236 c CA -1.047 55.243 56.329 -0.064 0.000 1.242 236 c CB 0.561 42.999 42.510 -0.119 0.000 1.693 236 c HN 0.306 nan 8.230 nan 0.000 0.497 237 D N 5.412 125.891 120.400 0.131 0.000 2.383 237 D HA 0.128 4.768 4.640 0.000 0.000 0.245 237 D C 1.389 177.874 176.300 0.309 0.000 1.263 237 D CA -0.128 53.994 54.000 0.204 0.000 0.936 237 D CB 0.467 41.390 40.800 0.204 0.000 1.053 237 D HN 0.541 nan 8.370 nan 0.000 0.507 238 I N 3.155 123.847 120.570 0.203 0.000 2.179 238 I HA -0.172 3.998 4.170 0.000 0.000 0.242 238 I C 2.320 178.629 176.117 0.320 0.000 1.088 238 I CA 1.122 62.570 61.300 0.247 0.000 1.357 238 I CB -1.214 36.846 38.000 0.099 0.000 1.051 238 I HN 0.471 nan 8.210 nan 0.000 0.409 239 G N 0.671 109.587 108.800 0.193 0.000 2.450 239 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 239 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 239 G C 1.708 176.704 174.900 0.160 0.000 1.130 239 G CA 1.182 46.380 45.100 0.164 0.000 0.760 239 G HN 0.543 nan 8.290 nan 0.000 0.557 240 S N -1.065 114.719 115.700 0.140 0.000 2.562 240 S HA 0.068 4.538 4.470 0.000 0.000 0.221 240 S C 1.611 176.120 174.600 -0.151 0.000 0.975 240 S CA 0.385 58.581 58.200 -0.006 0.000 0.918 240 S CB -0.362 62.800 63.200 -0.063 0.000 0.772 240 S HN 0.554 nan 8.310 nan 0.000 0.531 241 H N -0.743 118.377 119.070 0.083 0.000 2.705 241 H HA 0.392 4.949 4.556 0.000 0.000 0.269 241 H C -0.917 174.264 175.328 -0.245 0.000 0.998 241 H CA 0.006 56.020 56.048 -0.056 0.000 1.193 241 H CB 0.331 30.069 29.762 -0.040 0.000 1.485 241 H HN 0.398 nan 8.280 nan 0.000 0.521 242 F N 1.047 121.053 119.950 0.094 0.000 2.529 242 F HA 0.235 4.762 4.527 0.000 0.000 0.320 242 F C 0.274 176.109 175.800 0.058 0.000 1.118 242 F CA -1.021 57.028 58.000 0.082 0.000 0.915 242 F CB 1.779 40.845 39.000 0.109 0.000 1.161 242 F HN -0.155 nan 8.300 nan 0.000 0.445 243 D N 0.880 121.384 120.400 0.174 0.000 2.478 243 D HA 0.518 5.158 4.640 0.000 0.000 0.274 243 D C -0.372 176.014 176.300 0.144 0.000 1.234 243 D CA -0.265 53.802 54.000 0.111 0.000 1.069 243 D CB 0.759 41.592 40.800 0.056 0.000 1.113 243 D HN 0.559 nan 8.370 nan 0.000 0.571 244 A N 0.856 123.722 122.820 0.078 0.000 2.451 244 A HA 0.288 4.608 4.320 0.000 0.000 0.266 244 A C -0.218 177.398 177.584 0.054 0.000 1.119 244 A CA -0.065 52.001 52.037 0.049 0.000 0.786 244 A CB -0.354 18.634 19.000 -0.019 0.000 1.061 244 A HN 0.369 nan 8.150 nan 0.000 0.503 245 N N 1.625 120.383 118.700 0.097 0.000 2.370 245 N HA 0.393 5.133 4.740 0.000 0.000 0.303 245 N C -0.823 174.732 175.510 0.076 0.000 1.103 245 N CA -0.577 52.541 53.050 0.113 0.000 0.848 245 N CB 1.297 39.924 38.487 0.234 0.000 1.235 245 N HN 0.710 nan 8.380 nan 0.000 0.496 246 N N 0.009 118.711 118.700 0.003 0.000 2.493 246 N HA 0.414 5.154 4.740 0.000 0.000 0.275 246 N C -0.339 175.167 175.510 -0.007 0.000 1.186 246 N CA -0.308 52.721 53.050 -0.036 0.000 0.978 246 N CB 1.283 39.673 38.487 -0.161 0.000 1.184 246 N HN 0.400 nan 8.380 nan 0.000 0.487 247 I N 1.602 122.191 120.570 0.031 0.000 2.365 247 I HA 0.297 4.468 4.170 0.000 0.000 0.291 247 I C -0.292 175.791 176.117 -0.057 0.000 1.004 247 I CA -0.230 61.125 61.300 0.091 0.000 1.311 247 I CB 0.476 38.670 38.000 0.324 0.000 1.401 247 I HN 0.261 nan 8.210 nan 0.000 0.491 248 I N 7.289 127.724 120.570 -0.224 0.000 2.509 248 I HA 0.483 4.653 4.170 0.000 0.000 0.293 248 I C -0.632 175.387 176.117 -0.163 0.000 1.020 248 I CA -0.567 60.515 61.300 -0.363 0.000 1.088 248 I CB 2.117 39.540 38.000 -0.962 0.000 1.267 248 I HN 0.374 nan 8.210 nan 0.000 0.430 249 I N 6.681 127.194 120.570 -0.095 0.000 2.466 249 I HA 0.421 4.591 4.170 0.000 0.000 0.289 249 I C -0.796 175.240 176.117 -0.134 0.000 1.026 249 I CA -0.483 60.700 61.300 -0.195 0.000 1.078 249 I CB 1.736 39.444 38.000 -0.486 0.000 1.249 249 I HN 0.665 nan 8.210 nan 0.000 0.429 250 N N 6.186 124.935 118.700 0.081 0.000 2.732 250 N HA 0.600 5.340 4.740 0.000 0.000 0.259 250 N C -1.990 173.743 175.510 0.371 0.000 1.402 250 N CA -0.756 52.398 53.050 0.174 0.000 0.829 250 N CB 2.937 41.500 38.487 0.127 0.000 1.495 250 N HN 0.445 nan 8.380 nan 0.000 0.511 251 L N 0.123 121.525 121.223 0.298 0.000 2.491 251 L HA 0.514 4.855 4.340 0.000 0.000 0.267 251 L C -0.596 176.252 176.870 -0.037 0.000 0.971 251 L CA 0.080 54.982 54.840 0.103 0.000 0.857 251 L CB 1.610 43.709 42.059 0.067 0.000 1.226 251 L HN 0.881 nan 8.230 nan 0.000 0.408 252 T N 3.467 117.893 114.554 -0.213 0.000 2.922 252 T HA 0.752 5.103 4.350 0.000 0.000 0.281 252 T C -1.078 173.348 174.700 -0.455 0.000 1.005 252 T CA -0.201 61.718 62.100 -0.300 0.000 0.982 252 T CB 0.630 69.336 68.868 -0.271 0.000 1.158 252 T HN 0.320 nan 8.240 nan 0.000 0.566 253 F N 0.318 120.265 119.950 -0.005 0.000 2.565 253 F HA 0.532 5.059 4.527 0.000 0.000 0.313 253 F C 1.037 176.900 175.800 0.105 0.000 1.091 253 F CA -0.493 57.537 58.000 0.050 0.000 0.915 253 F CB 0.944 39.897 39.000 -0.078 0.000 1.208 253 F HN 0.872 nan 8.300 nan 0.000 0.453 254 c N 0.632 119.418 118.600 0.309 0.000 0.168 254 c HA 0.127 4.697 4.570 0.000 0.000 0.017 254 c C 1.311 175.569 174.090 0.281 0.000 0.171 254 c CA 0.056 56.491 56.329 0.177 0.000 0.499 254 c CB -1.755 40.794 42.510 0.065 0.000 3.212 254 c HN 1.935 nan 8.230 nan 0.000 1.118 255 G N -0.119 108.818 108.800 0.229 0.000 2.642 255 G HA2 -0.109 3.851 3.960 0.000 0.000 0.231 255 G HA3 -0.109 3.851 3.960 0.000 0.000 0.231 255 G C 0.006 175.109 174.900 0.338 0.000 1.338 255 G CA 1.112 46.410 45.100 0.330 0.000 0.883 255 G HN 1.079 nan 8.290 nan 0.000 0.570 256 D N -1.197 119.484 120.400 0.468 0.000 2.133 256 D HA -0.104 4.536 4.640 0.000 0.000 0.192 256 D C 1.787 178.204 176.300 0.195 0.000 1.001 256 D CA 2.420 56.621 54.000 0.335 0.000 0.844 256 D CB -0.075 40.975 40.800 0.418 0.000 0.944 256 D HN 0.422 nan 8.370 nan 0.000 0.447 257 W N 1.022 122.155 121.300 -0.278 0.000 2.848 257 W HA 0.352 5.012 4.660 -0.000 0.000 0.288 257 W C 2.282 178.534 176.519 -0.444 0.000 1.060 257 W CA 1.217 58.215 57.345 -0.578 0.000 1.712 257 W CB -0.981 27.773 29.460 -1.178 0.000 1.155 257 W HN -0.070 nan 8.180 nan 0.000 0.540 258 A N 0.584 123.115 122.820 -0.482 0.000 2.019 258 A HA 0.018 4.338 4.320 0.000 0.000 0.219 258 A C 2.111 179.686 177.584 -0.015 0.000 1.164 258 A CA 1.950 53.801 52.037 -0.309 0.000 0.644 258 A CB -1.373 17.511 19.000 -0.192 0.000 0.805 258 A HN 0.416 nan 8.150 nan 0.000 0.449 259 G N -1.199 107.615 108.800 0.024 0.000 2.880 259 G HA2 0.137 4.097 3.960 0.000 0.000 0.209 259 G HA3 0.137 4.097 3.960 0.000 0.000 0.209 259 G C 0.649 175.549 174.900 -0.001 0.000 1.157 259 G CA -0.244 44.844 45.100 -0.020 0.000 0.779 259 G HN 0.610 nan 8.290 nan 0.000 0.539 260 Q N 0.171 120.004 119.800 0.056 0.000 2.300 260 Q HA 0.327 4.668 4.340 0.000 0.000 0.280 260 Q C 1.582 177.637 176.000 0.092 0.000 1.033 260 Q CA -0.047 55.796 55.803 0.066 0.000 0.903 260 Q CB 1.275 30.062 28.738 0.081 0.000 1.195 260 Q HN 0.209 nan 8.270 nan 0.000 0.386 261 A N 2.681 125.546 122.820 0.075 0.000 1.908 261 A HA -0.253 4.068 4.320 0.000 0.000 0.218 261 A C 2.183 179.836 177.584 0.115 0.000 1.181 261 A CA 2.139 54.242 52.037 0.110 0.000 0.627 261 A CB -0.696 18.348 19.000 0.073 0.000 0.818 261 A HN 0.866 nan 8.150 nan 0.000 0.445 262 S N -0.050 115.695 115.700 0.075 0.000 2.382 262 S HA -0.126 4.344 4.470 0.000 0.000 0.228 262 S C 1.857 176.490 174.600 0.055 0.000 1.027 262 S CA 1.527 59.759 58.200 0.054 0.000 0.991 262 S CB -0.702 62.520 63.200 0.037 0.000 0.823 262 S HN 0.508 nan 8.310 nan 0.000 0.469 263 I N -0.221 120.397 120.570 0.080 0.000 2.277 263 I HA 0.028 4.198 4.170 0.000 0.000 0.243 263 I C 2.365 178.516 176.117 0.057 0.000 1.094 263 I CA 1.254 62.595 61.300 0.069 0.000 1.393 263 I CB -0.419 37.645 38.000 0.106 0.000 1.078 263 I HN 0.252 nan 8.210 nan 0.000 0.417 264 F N 2.468 122.384 119.950 -0.056 0.000 2.075 264 F HA -0.207 4.320 4.527 0.000 0.000 0.297 264 F C 2.389 178.143 175.800 -0.077 0.000 1.113 264 F CA 1.763 59.717 58.000 -0.077 0.000 1.218 264 F CB -0.384 38.586 39.000 -0.051 0.000 0.984 264 F HN 0.045 nan 8.300 nan 0.000 0.472 265 N N 0.512 119.233 118.700 0.035 0.000 2.244 265 N HA -0.091 4.649 4.740 0.000 0.000 0.183 265 N C 2.084 177.528 175.510 -0.109 0.000 1.016 265 N CA 1.208 54.211 53.050 -0.079 0.000 0.866 265 N CB -1.115 37.394 38.487 0.036 0.000 0.980 265 N HN 0.475 nan 8.380 nan 0.000 0.430 266 G N 0.524 109.287 108.800 -0.062 0.000 2.448 266 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 266 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 266 G C 1.398 176.238 174.900 -0.100 0.000 1.127 266 G CA 0.862 45.925 45.100 -0.061 0.000 0.766 266 G HN 0.423 nan 8.290 nan 0.000 0.552 267 A N -0.461 122.264 122.820 -0.158 0.000 2.238 267 A HA 0.473 4.793 4.320 0.000 0.000 0.208 267 A C 2.009 179.458 177.584 -0.224 0.000 1.177 267 A CA 1.253 53.176 52.037 -0.190 0.000 0.804 267 A CB -0.376 18.485 19.000 -0.231 0.000 0.823 267 A HN 1.537 nan 8.150 nan 0.000 0.482 268 G N -1.998 106.662 108.800 -0.232 0.000 2.157 268 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 268 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 268 G C 0.190 174.895 174.900 -0.326 0.000 0.979 268 G CA 0.016 44.983 45.100 -0.221 0.000 0.650 268 G HN 0.611 nan 8.290 nan 0.000 0.529 269 c N 2.916 121.176 118.600 -0.567 0.000 2.527 269 c HA 0.600 5.171 4.570 0.000 0.000 0.396 269 c C -1.090 172.646 174.090 -0.591 0.000 1.289 269 c CA -1.158 54.647 56.329 -0.874 0.000 2.047 269 c CB 0.976 42.365 42.510 -1.867 0.000 2.568 269 c HN 0.461 nan 8.230 nan 0.000 0.573 270 P HA 0.435 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 1.075 64.182 63.100 0.011 0.000 0.800 270 P CB 0.943 32.685 31.700 0.069 0.000 0.961 271 G N 2.706 111.633 108.800 0.212 0.000 2.552 271 G HA2 -0.192 3.769 3.960 0.000 0.000 0.265 271 G HA3 -0.192 3.769 3.960 0.000 0.000 0.265 271 G C -0.138 174.930 174.900 0.281 0.000 1.234 271 G CA 0.169 45.403 45.100 0.222 0.000 0.944 271 G HN 0.908 nan 8.290 nan 0.000 0.568 272 S N -1.266 114.527 115.700 0.155 0.000 2.578 272 S HA 0.458 4.928 4.470 0.000 0.000 0.283 272 S C 1.502 175.946 174.600 -0.260 0.000 1.195 272 S CA 0.513 58.700 58.200 -0.020 0.000 1.050 272 S CB 1.412 64.594 63.200 -0.030 0.000 1.012 272 S HN 1.908 nan 8.310 nan 0.000 0.511 273 c N 2.913 121.015 118.600 -0.830 0.000 2.429 273 c HA -0.052 4.518 4.570 0.000 0.000 0.277 273 c C 2.488 176.398 174.090 -0.300 0.000 1.262 273 c CA 1.104 56.745 56.329 -1.147 0.000 1.733 273 c CB -1.496 40.319 42.510 -1.158 0.000 2.010 273 c HN 0.800 nan 8.230 nan 0.000 0.483 274 V N 0.954 120.757 119.914 -0.184 0.000 2.358 274 V HA -0.176 3.944 4.120 0.000 0.000 0.246 274 V C 2.090 178.167 176.094 -0.027 0.000 1.047 274 V CA 2.589 64.842 62.300 -0.078 0.000 1.035 274 V CB -0.858 30.928 31.823 -0.061 0.000 0.658 274 V HN 0.498 nan 8.190 nan 0.000 0.452 275 D N -1.052 119.347 120.400 -0.002 0.000 2.106 275 D HA -0.245 4.395 4.640 0.000 0.000 0.191 275 D C 1.955 178.306 176.300 0.085 0.000 0.997 275 D CA 1.835 55.858 54.000 0.038 0.000 0.834 275 D CB -0.327 40.513 40.800 0.065 0.000 0.956 275 D HN 0.562 nan 8.370 nan 0.000 0.448 276 Y N 0.865 121.194 120.300 0.049 0.000 2.128 276 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 276 Y C 2.170 178.184 175.900 0.190 0.000 1.154 276 Y CA 1.219 59.411 58.100 0.154 0.000 1.149 276 Y CB -0.349 38.300 38.460 0.314 0.000 0.976 276 Y HN -0.150 nan 8.280 nan 0.000 0.505 277 V N 0.873 120.941 119.914 0.257 0.000 2.407 277 V HA -0.314 3.807 4.120 0.000 0.000 0.248 277 V C 2.010 178.028 176.094 -0.126 0.000 1.055 277 V CA 2.033 64.350 62.300 0.027 0.000 1.049 277 V CB -0.723 30.969 31.823 -0.219 0.000 0.662 277 V HN 0.464 nan 8.190 nan 0.000 0.455 278 N N 0.957 119.604 118.700 -0.088 0.000 2.120 278 N HA -0.129 4.612 4.740 0.000 0.000 0.188 278 N C 1.503 176.968 175.510 -0.075 0.000 1.024 278 N CA 1.779 54.772 53.050 -0.095 0.000 0.852 278 N CB -0.437 38.013 38.487 -0.062 0.000 1.003 278 N HN 0.631 nan 8.380 nan 0.000 0.424 279 N N -0.346 118.311 118.700 -0.071 0.000 2.236 279 N HA 0.145 4.885 4.740 0.000 0.000 0.196 279 N C -0.563 174.881 175.510 -0.110 0.000 1.114 279 N CA -0.036 52.968 53.050 -0.077 0.000 0.859 279 N CB 0.455 38.907 38.487 -0.058 0.000 0.982 279 N HN 0.100 nan 8.380 nan 0.000 0.493 280 N N 1.113 119.728 118.700 -0.142 0.000 2.757 280 N HA 0.131 4.871 4.740 0.000 0.000 0.296 280 N C -2.138 173.369 175.510 -0.005 0.000 1.874 280 N CA -1.007 51.926 53.050 -0.196 0.000 0.885 280 N CB 1.317 39.447 38.487 -0.594 0.000 1.242 280 N HN 0.139 nan 8.380 nan 0.000 0.488 281 P HA -0.177 nan 4.420 nan 0.000 0.216 281 P C 1.501 178.926 177.300 0.209 0.000 1.153 281 P CA 1.470 64.681 63.100 0.186 0.000 0.858 281 P CB 0.179 31.920 31.700 0.068 0.000 0.789 282 S N -0.336 115.414 115.700 0.083 0.000 2.474 282 S HA 0.050 4.520 4.470 0.000 0.000 0.235 282 S C 2.051 176.644 174.600 -0.012 0.000 0.997 282 S CA 0.759 59.007 58.200 0.079 0.000 0.949 282 S CB -1.172 62.053 63.200 0.041 0.000 0.766 282 S HN 0.142 nan 8.310 nan 0.000 0.517 283 A N 0.245 122.970 122.820 -0.159 0.000 2.209 283 A HA 0.346 4.667 4.320 0.000 0.000 0.212 283 A C 1.153 178.411 177.584 -0.543 0.000 1.158 283 A CA 0.338 52.159 52.037 -0.360 0.000 0.742 283 A CB -0.747 17.947 19.000 -0.511 0.000 0.790 283 A HN 0.618 nan 8.150 nan 0.000 0.472 284 F N -1.425 118.608 119.950 0.138 0.000 2.639 284 F HA 0.349 4.876 4.527 0.000 0.000 0.302 284 F C 2.086 177.979 175.800 0.155 0.000 1.097 284 F CA 0.214 58.332 58.000 0.198 0.000 1.294 284 F CB 0.179 39.319 39.000 0.234 0.000 1.027 284 F HN 0.206 nan 8.300 nan 0.000 0.550 285 A N 0.342 123.232 122.820 0.116 0.000 1.978 285 A HA -0.176 4.145 4.320 0.000 0.000 0.220 285 A C 1.821 179.429 177.584 0.041 0.000 1.170 285 A CA 1.642 53.590 52.037 -0.149 0.000 0.636 285 A CB -0.383 18.503 19.000 -0.190 0.000 0.810 285 A HN 0.292 nan 8.150 nan 0.000 0.448 286 N N -0.211 118.580 118.700 0.151 0.000 2.268 286 N HA 0.230 4.970 4.740 0.000 0.000 0.204 286 N C 0.212 175.842 175.510 0.200 0.000 1.124 286 N CA 0.701 53.895 53.050 0.240 0.000 0.838 286 N CB 0.309 38.885 38.487 0.149 0.000 0.994 286 N HN 0.371 nan 8.380 nan 0.000 0.489 287 A N 1.168 124.158 122.820 0.283 0.000 3.091 287 A HA 0.291 4.612 4.320 0.000 0.000 0.264 287 A C -0.691 177.043 177.584 0.249 0.000 1.673 287 A CA -0.433 51.750 52.037 0.244 0.000 1.362 287 A CB -1.187 18.103 19.000 0.484 0.000 1.137 287 A HN 0.322 nan 8.150 nan 0.000 0.617 288 Y N -3.775 116.575 120.300 0.083 0.000 2.524 288 Y HA 0.704 5.254 4.550 0.000 0.000 0.347 288 Y C -0.961 175.007 175.900 0.114 0.000 1.005 288 Y CA -2.323 55.834 58.100 0.094 0.000 1.025 288 Y CB 0.614 39.105 38.460 0.051 0.000 1.275 288 Y HN 0.261 nan 8.280 nan 0.000 0.460 289 W N 2.755 124.194 121.300 0.232 0.000 2.315 289 W HA 0.382 5.043 4.660 0.000 0.000 0.316 289 W C -0.412 176.290 176.519 0.305 0.000 1.211 289 W CA 0.117 57.572 57.345 0.182 0.000 1.201 289 W CB 1.125 30.636 29.460 0.086 0.000 1.184 289 W HN 0.546 nan 8.180 nan 0.000 0.544 290 D N 4.058 124.788 120.400 0.550 0.000 2.469 290 D HA 0.356 4.996 4.640 0.000 0.000 0.251 290 D C -1.292 175.209 176.300 0.335 0.000 1.173 290 D CA -0.401 53.849 54.000 0.415 0.000 0.882 290 D CB 0.605 41.660 40.800 0.424 0.000 1.129 290 D HN 0.277 nan 8.370 nan 0.000 0.549 291 I N 3.153 123.859 120.570 0.228 0.000 2.378 291 I HA 0.378 4.549 4.170 0.000 0.000 0.291 291 I C 1.242 177.462 176.117 0.171 0.000 0.992 291 I CA -0.654 60.759 61.300 0.187 0.000 1.154 291 I CB 2.100 40.129 38.000 0.047 0.000 1.315 291 I HN 0.482 nan 8.210 nan 0.000 0.448 292 A N 4.499 127.434 122.820 0.192 0.000 1.935 292 A HA 0.154 4.474 4.320 0.000 0.000 0.214 292 A C 0.767 178.496 177.584 0.242 0.000 1.178 292 A CA 1.136 53.285 52.037 0.186 0.000 0.640 292 A CB -0.032 19.054 19.000 0.143 0.000 0.825 292 A HN 0.747 nan 8.150 nan 0.000 0.447 293 S N -2.777 113.096 115.700 0.287 0.000 2.578 293 S HA 0.552 5.022 4.470 0.000 0.000 0.272 293 S C -1.365 173.444 174.600 0.349 0.000 1.145 293 S CA -0.582 57.814 58.200 0.326 0.000 0.835 293 S CB 1.351 64.685 63.200 0.224 0.000 1.104 293 S HN 0.521 nan 8.310 nan 0.000 0.458 294 V N 1.762 121.897 119.914 0.368 0.000 2.577 294 V HA 0.647 4.767 4.120 0.000 0.000 0.303 294 V C -0.428 175.650 176.094 -0.027 0.000 1.042 294 V CA -0.567 61.841 62.300 0.181 0.000 0.872 294 V CB 1.711 33.750 31.823 0.360 0.000 0.998 294 V HN 0.915 nan 8.190 nan 0.000 0.423 295 R N 3.016 123.418 120.500 -0.163 0.000 2.599 295 R HA 0.842 5.182 4.340 0.000 0.000 0.295 295 R C -1.534 174.539 176.300 -0.378 0.000 0.963 295 R CA -0.729 55.161 56.100 -0.350 0.000 0.883 295 R CB 2.661 32.853 30.300 -0.179 0.000 1.171 295 R HN 0.494 nan 8.270 nan 0.000 0.450 296 V N 3.227 122.754 119.914 -0.644 0.000 2.680 296 V HA 0.491 4.611 4.120 0.000 0.000 0.309 296 V C -1.163 174.651 176.094 -0.468 0.000 1.052 296 V CA -0.839 61.191 62.300 -0.452 0.000 0.908 296 V CB 1.567 32.988 31.823 -0.669 0.000 1.001 296 V HN 0.598 nan 8.190 nan 0.000 0.431 297 Y N 2.242 122.475 120.300 -0.112 0.000 2.499 297 Y HA 0.722 5.272 4.550 0.000 0.000 0.347 297 Y C 0.234 176.175 175.900 0.068 0.000 0.987 297 Y CA -0.635 57.453 58.100 -0.019 0.000 1.044 297 Y CB 2.132 40.572 38.460 -0.033 0.000 1.245 297 Y HN 0.578 nan 8.280 nan 0.000 0.461 298 Q N 0.000 120.005 119.800 0.341 0.000 2.315 298 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 298 Q CA 0.000 56.039 55.803 0.393 0.000 1.022 298 Q CB 0.000 28.901 28.738 0.271 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481