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 3a72_1_A DATA FIRST_RESID 26 DATA SEQUENCE PTSLTNVTIF SPPSDYIVPR TLYPRNEQLP NGDLLATWEN YSPEPPAVYF DATA SEQUENCE PIYRSKDHGK TWNEISRVHD TVNGYGLRYQ PFLYSLPERV GSFKKGTLLL DATA SEQUENCE AGSSIPTDLS STDIVLYASQ DDGMTWDFVS HIAAGGEARP NNGLTPVWEP DATA SEQUENCE FLLANKGKLI CYYSDQRDNA TYGQTMVHQV TNDLKNWGPV VEDVTYPTYT DATA SEQUENCE DRPGMPVVTK LPNGQYFYVY EYGSFFGTET YSFPLYYRLS SDPENIASAP DATA SEQUENCE GQRLVVSSGT QPTSSPYAVW TPYGGENGTI IVSSGTQGTL FINKALGEGE DATA SEQUENCE WTEIPCPEEH GYTRALRVLS EDGGRYLVVN SAGVLLGENN RVSVSVMDLK DATA SEQUENCE EVL 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 176.878 177.300 -0.704 0.000 1.155 26 P CA 0.000 62.632 63.100 -0.780 0.000 0.800 26 P CB 0.000 30.845 31.700 -1.425 0.000 0.726 27 T N -0.909 113.363 114.554 -0.470 0.000 2.864 27 T HA 0.605 4.955 4.350 0.000 0.000 0.299 27 T C -0.719 173.934 174.700 -0.079 0.000 1.166 27 T CA -0.417 61.570 62.100 -0.188 0.000 1.007 27 T CB 1.106 69.933 68.868 -0.069 0.000 1.219 27 T HN 0.387 nan 8.240 nan 0.000 0.506 28 S N 1.774 117.504 115.700 0.051 0.000 2.549 28 S HA 0.473 4.944 4.470 0.000 0.000 0.286 28 S C -0.521 174.097 174.600 0.030 0.000 1.314 28 S CA -0.180 58.057 58.200 0.060 0.000 1.062 28 S CB -0.267 62.968 63.200 0.059 0.000 0.865 28 S HN 0.427 nan 8.310 nan 0.000 0.498 29 L N 2.325 123.570 121.223 0.036 0.000 2.434 29 L HA 0.531 4.871 4.340 0.000 0.000 0.260 29 L C -0.471 176.420 176.870 0.035 0.000 0.983 29 L CA -0.602 54.261 54.840 0.039 0.000 0.820 29 L CB 2.640 44.735 42.059 0.059 0.000 1.361 29 L HN 0.482 nan 8.230 nan 0.000 0.410 30 T N 1.011 115.582 114.554 0.028 0.000 2.840 30 T HA 0.264 4.615 4.350 0.000 0.000 0.287 30 T C 0.018 174.724 174.700 0.010 0.000 0.991 30 T CA -0.338 61.770 62.100 0.015 0.000 0.964 30 T CB 0.998 69.870 68.868 0.007 0.000 0.954 30 T HN 0.663 nan 8.240 nan 0.000 0.438 31 N N 2.038 120.737 118.700 -0.003 0.000 2.740 31 N HA -0.158 4.582 4.740 0.000 0.000 0.248 31 N C -0.367 175.133 175.510 -0.016 0.000 1.062 31 N CA 0.288 53.324 53.050 -0.023 0.000 0.704 31 N CB -1.438 37.031 38.487 -0.029 0.000 0.968 31 N HN 0.437 nan 8.380 nan 0.000 0.547 32 V N 0.932 120.854 119.914 0.013 0.000 2.572 32 V HA 0.118 4.238 4.120 0.000 0.000 0.291 32 V C 1.082 177.161 176.094 -0.024 0.000 1.039 32 V CA 0.136 62.465 62.300 0.048 0.000 1.055 32 V CB 1.164 33.083 31.823 0.159 0.000 0.969 32 V HN 0.342 nan 8.190 nan 0.000 0.482 33 T N 6.952 121.492 114.554 -0.023 0.000 2.779 33 T HA 0.346 4.697 4.350 0.000 0.000 0.296 33 T C 1.278 175.910 174.700 -0.113 0.000 0.938 33 T CA -0.065 61.978 62.100 -0.096 0.000 1.119 33 T CB 0.632 69.460 68.868 -0.067 0.000 0.891 33 T HN 0.437 nan 8.240 nan 0.000 0.526 34 I N 1.585 121.958 120.570 -0.328 0.000 2.429 34 I HA 0.218 4.389 4.170 0.000 0.000 0.247 34 I C 0.302 176.342 176.117 -0.129 0.000 1.099 34 I CA 0.758 61.798 61.300 -0.434 0.000 1.422 34 I CB 0.242 37.707 38.000 -0.891 0.000 1.112 34 I HN 0.464 nan 8.210 nan 0.000 0.430 35 F N 0.316 119.972 119.950 -0.491 0.000 2.605 35 F HA 0.434 4.961 4.527 0.001 0.000 0.320 35 F C -0.675 174.907 175.800 -0.364 0.000 1.159 35 F CA -0.990 56.761 58.000 -0.416 0.000 0.999 35 F CB 1.676 40.233 39.000 -0.738 0.000 1.258 35 F HN -0.393 nan 8.300 nan 0.000 0.464 36 S N 7.923 123.175 115.700 -0.746 0.000 2.448 36 S HA 0.611 5.081 4.470 0.000 0.000 0.320 36 S C -2.661 171.260 174.600 -1.130 0.000 1.071 36 S CA -1.456 56.300 58.200 -0.740 0.000 1.113 36 S CB 0.611 63.581 63.200 -0.384 0.000 0.972 36 S HN 0.474 nan 8.310 nan 0.000 0.465 37 P HA 0.358 nan 4.420 nan 0.000 0.274 37 P C -2.783 174.135 177.300 -0.637 0.000 1.231 37 P CA -1.537 60.919 63.100 -1.075 0.000 0.790 37 P CB -0.433 30.945 31.700 -0.537 0.000 0.951 38 P HA 0.012 nan 4.420 nan 0.000 0.269 38 P C 1.202 178.401 177.300 -0.168 0.000 1.215 38 P CA 0.027 62.941 63.100 -0.310 0.000 0.780 38 P CB 0.144 31.712 31.700 -0.220 0.000 0.898 39 S N 0.511 116.167 115.700 -0.073 0.000 2.442 39 S HA -0.176 4.294 4.470 0.000 0.000 0.236 39 S C 1.209 175.841 174.600 0.054 0.000 1.007 39 S CA 1.246 59.434 58.200 -0.019 0.000 0.965 39 S CB -0.868 62.320 63.200 -0.019 0.000 0.773 39 S HN 0.596 nan 8.310 nan 0.000 0.504 40 D N -0.523 119.935 120.400 0.096 0.000 2.349 40 D HA -0.042 4.598 4.640 0.000 0.000 0.224 40 D C 0.075 176.546 176.300 0.285 0.000 1.029 40 D CA -0.185 53.908 54.000 0.155 0.000 0.879 40 D CB -0.677 40.210 40.800 0.145 0.000 0.906 40 D HN 0.342 nan 8.370 nan 0.000 0.528 41 Y N 0.855 121.202 120.300 0.077 0.000 2.511 41 Y HA 0.188 4.738 4.550 0.000 0.000 0.347 41 Y C 1.256 177.204 175.900 0.082 0.000 1.257 41 Y CA -1.295 56.871 58.100 0.110 0.000 1.469 41 Y CB 0.356 38.906 38.460 0.149 0.000 1.353 41 Y HN -0.146 nan 8.280 nan 0.000 0.617 42 I N 2.453 123.147 120.570 0.207 0.000 2.371 42 I HA 0.085 4.255 4.170 0.000 0.000 0.290 42 I C -0.290 175.854 176.117 0.045 0.000 1.028 42 I CA -0.748 60.622 61.300 0.117 0.000 1.345 42 I CB 0.753 38.823 38.000 0.117 0.000 1.407 42 I HN 0.137 nan 8.210 nan 0.000 0.501 43 V N 9.768 129.675 119.914 -0.011 0.000 2.625 43 V HA -0.063 4.058 4.120 0.000 0.000 0.305 43 V C -0.853 175.092 176.094 -0.249 0.000 1.055 43 V CA -0.250 61.990 62.300 -0.100 0.000 1.209 43 V CB 0.298 32.081 31.823 -0.067 0.000 0.877 43 V HN 0.744 nan 8.190 nan 0.000 0.489 44 P HA 0.066 nan 4.420 nan 0.000 0.249 44 P C 0.858 178.040 177.300 -0.196 0.000 1.229 44 P CA 0.171 63.082 63.100 -0.315 0.000 0.788 44 P CB 0.378 31.861 31.700 -0.360 0.000 1.072 45 R N -1.470 118.949 120.500 -0.135 0.000 1.656 45 R HA -0.116 4.225 4.340 0.000 0.000 0.093 45 R C 0.532 177.119 176.300 0.479 0.000 0.929 45 R CA 2.186 58.434 56.100 0.245 0.000 1.941 45 R CB -2.835 27.573 30.300 0.180 0.000 0.482 45 R HN 0.461 nan 8.270 nan 0.000 0.706 46 T N -1.017 113.698 114.554 0.269 0.000 2.906 46 T HA 0.797 5.147 4.350 0.000 0.000 0.295 46 T C -0.756 174.102 174.700 0.264 0.000 1.061 46 T CA -0.840 61.474 62.100 0.356 0.000 1.000 46 T CB 2.755 71.642 68.868 0.032 0.000 1.103 46 T HN 0.233 nan 8.240 nan 0.000 0.486 47 L N 0.850 122.323 121.223 0.415 0.000 2.794 47 L HA 0.560 4.901 4.340 0.000 0.000 0.261 47 L C -1.698 175.466 176.870 0.491 0.000 0.989 47 L CA -0.511 54.553 54.840 0.373 0.000 0.900 47 L CB 1.570 43.870 42.059 0.402 0.000 1.473 47 L HN 1.003 nan 8.230 nan 0.000 0.414 48 Y N 2.435 122.886 120.300 0.252 0.000 3.027 48 Y HA -0.124 4.426 4.550 0.000 0.000 0.146 48 Y C -2.337 173.657 175.900 0.157 0.000 1.924 48 Y CA 0.154 58.369 58.100 0.191 0.000 1.039 48 Y CB -0.493 38.098 38.460 0.218 0.000 1.555 48 Y HN 0.390 nan 8.280 nan 0.000 0.371 49 P HA 0.302 nan 4.420 nan 0.000 0.276 49 P C -0.404 176.937 177.300 0.068 0.000 1.230 49 P CA 0.208 63.377 63.100 0.114 0.000 0.776 49 P CB 1.255 32.942 31.700 -0.023 0.000 0.888 50 R N 2.375 122.930 120.500 0.092 0.000 2.808 50 R HA 0.519 4.860 4.340 0.000 0.000 0.272 50 R C -0.106 176.183 176.300 -0.018 0.000 0.995 50 R CA -0.749 55.359 56.100 0.013 0.000 0.917 50 R CB 2.033 32.351 30.300 0.030 0.000 1.217 50 R HN 0.671 nan 8.270 nan 0.000 0.471 51 N N -0.845 117.819 118.700 -0.061 0.000 2.825 51 N HA 0.509 5.249 4.740 0.000 0.000 0.253 51 N C -1.525 173.978 175.510 -0.012 0.000 1.426 51 N CA -0.870 52.186 53.050 0.009 0.000 0.851 51 N CB 1.644 40.169 38.487 0.063 0.000 1.470 51 N HN 0.366 nan 8.380 nan 0.000 0.517 52 E N -0.840 119.397 120.200 0.061 0.000 2.390 52 E HA 0.345 4.695 4.350 0.000 0.000 0.277 52 E C -1.977 174.686 176.600 0.105 0.000 0.939 52 E CA -0.569 55.872 56.400 0.068 0.000 0.769 52 E CB 1.838 31.564 29.700 0.044 0.000 1.251 52 E HN 0.568 nan 8.360 nan 0.000 0.450 53 Q N 3.862 123.721 119.800 0.098 0.000 2.333 53 Q HA 0.461 4.802 4.340 0.000 0.000 0.265 53 Q C -0.769 175.270 176.000 0.065 0.000 0.989 53 Q CA -0.690 55.168 55.803 0.092 0.000 0.842 53 Q CB 0.904 29.702 28.738 0.100 0.000 1.262 53 Q HN 0.609 nan 8.270 nan 0.000 0.451 54 L N 5.116 126.370 121.223 0.051 0.000 2.466 54 L HA 0.235 4.575 4.340 0.000 0.000 0.257 54 L C -1.589 175.299 176.870 0.029 0.000 1.189 54 L CA -1.859 52.997 54.840 0.028 0.000 0.813 54 L CB 0.257 42.326 42.059 0.017 0.000 1.118 54 L HN 0.605 nan 8.230 nan 0.000 0.471 55 P HA -0.154 nan 4.420 nan 0.000 0.217 55 P C 0.803 178.120 177.300 0.028 0.000 1.148 55 P CA 1.116 64.231 63.100 0.025 0.000 0.828 55 P CB -0.030 31.678 31.700 0.014 0.000 0.783 56 N N -1.125 117.586 118.700 0.019 0.000 2.521 56 N HA 0.001 4.741 4.740 0.000 0.000 0.188 56 N C 1.291 176.820 175.510 0.032 0.000 1.146 56 N CA 1.213 54.274 53.050 0.018 0.000 0.893 56 N CB -0.952 37.535 38.487 0.000 0.000 0.975 56 N HN 0.218 nan 8.380 nan 0.000 0.451 57 G N -0.654 108.174 108.800 0.047 0.000 2.213 57 G HA2 -0.246 3.715 3.960 0.000 0.000 0.236 57 G HA3 -0.246 3.715 3.960 0.000 0.000 0.236 57 G C -0.515 174.423 174.900 0.063 0.000 0.991 57 G CA 0.080 45.229 45.100 0.080 0.000 0.629 57 G HN 0.457 nan 8.290 nan 0.000 0.517 58 D N 0.819 121.228 120.400 0.014 0.000 2.449 58 D HA 0.439 5.079 4.640 0.000 0.000 0.236 58 D C 0.978 177.292 176.300 0.024 0.000 1.149 58 D CA 0.412 54.401 54.000 -0.018 0.000 0.878 58 D CB 0.683 41.465 40.800 -0.030 0.000 1.198 58 D HN 0.390 nan 8.370 nan 0.000 0.446 59 L N 2.001 123.225 121.223 0.001 0.000 2.317 59 L HA 0.472 4.813 4.340 0.000 0.000 0.281 59 L C -0.151 176.837 176.870 0.196 0.000 1.024 59 L CA -0.755 54.147 54.840 0.104 0.000 0.810 59 L CB 0.958 43.088 42.059 0.119 0.000 1.240 59 L HN 0.078 nan 8.230 nan 0.000 0.427 60 L N 2.661 124.046 121.223 0.269 0.000 2.362 60 L HA 0.883 5.224 4.340 0.000 0.000 0.271 60 L C -0.264 176.812 176.870 0.343 0.000 1.002 60 L CA -0.578 54.459 54.840 0.328 0.000 0.818 60 L CB 2.074 44.262 42.059 0.216 0.000 1.298 60 L HN 0.720 nan 8.230 nan 0.000 0.420 61 A N 1.320 124.362 122.820 0.371 0.000 2.435 61 A HA 0.861 5.181 4.320 0.000 0.000 0.304 61 A C -0.712 176.950 177.584 0.130 0.000 1.064 61 A CA -0.451 51.727 52.037 0.235 0.000 0.727 61 A CB 2.256 21.336 19.000 0.133 0.000 1.284 61 A HN 0.604 nan 8.150 nan 0.000 0.415 62 T N -0.018 114.567 114.554 0.052 0.000 2.787 62 T HA 0.809 5.159 4.350 0.000 0.000 0.297 62 T C -2.063 172.686 174.700 0.083 0.000 1.221 62 T CA -0.044 61.900 62.100 -0.259 0.000 1.006 62 T CB 1.017 69.693 68.868 -0.320 0.000 1.328 62 T HN 1.694 nan 8.240 nan 0.000 0.509 63 W N 0.047 121.326 121.300 -0.035 0.000 3.064 63 W HA 0.606 5.267 4.660 0.001 0.000 0.328 63 W C -1.544 175.061 176.519 0.144 0.000 1.210 63 W CA -0.992 56.386 57.345 0.055 0.000 1.178 63 W CB -0.004 29.499 29.460 0.071 0.000 1.416 63 W HN 0.636 nan 8.180 nan 0.000 0.568 64 E N 2.243 122.715 120.200 0.453 0.000 2.351 64 E HA 0.008 4.358 4.350 0.000 0.000 0.266 64 E C -0.472 176.390 176.600 0.436 0.000 1.031 64 E CA 0.116 56.744 56.400 0.380 0.000 0.911 64 E CB 0.517 30.454 29.700 0.394 0.000 0.986 64 E HN 0.357 nan 8.360 nan 0.000 0.446 65 N N 3.962 122.714 118.700 0.087 0.000 2.564 65 N HA 0.079 4.819 4.740 0.000 0.000 0.248 65 N C -1.242 174.161 175.510 -0.178 0.000 0.986 65 N CA -0.359 52.789 53.050 0.163 0.000 0.921 65 N CB 0.548 38.964 38.487 -0.119 0.000 1.136 65 N HN 0.458 nan 8.380 nan 0.000 0.509 66 Y N 1.814 122.100 120.300 -0.022 0.000 2.826 66 Y HA 0.063 4.614 4.550 0.001 0.000 0.371 66 Y C 1.109 176.692 175.900 -0.528 0.000 1.252 66 Y CA -0.593 57.415 58.100 -0.153 0.000 1.813 66 Y CB -0.144 38.337 38.460 0.036 0.000 1.913 66 Y HN 0.368 nan 8.280 nan 0.000 0.447 67 S N 0.702 115.954 115.700 -0.746 0.000 2.592 67 S HA 0.378 4.849 4.470 0.000 0.000 0.271 67 S C -2.641 171.763 174.600 -0.326 0.000 1.326 67 S CA -1.644 56.007 58.200 -0.915 0.000 1.024 67 S CB 0.922 63.704 63.200 -0.697 0.000 0.921 67 S HN 0.157 nan 8.310 nan 0.000 0.527 68 P HA 0.296 nan 4.420 nan 0.000 0.271 68 P C -0.617 176.665 177.300 -0.030 0.000 1.216 68 P CA -0.158 62.921 63.100 -0.035 0.000 0.776 68 P CB 0.328 32.051 31.700 0.038 0.000 0.881 69 E N 2.617 122.803 120.200 -0.023 0.000 2.244 69 E HA 0.434 4.784 4.350 0.000 0.000 0.266 69 E C -1.834 174.766 176.600 -0.001 0.000 0.914 69 E CA -1.802 54.587 56.400 -0.018 0.000 0.794 69 E CB 0.555 30.231 29.700 -0.039 0.000 1.210 69 E HN 0.469 nan 8.360 nan 0.000 0.414 70 P HA 0.241 nan 4.420 nan 0.000 0.274 70 P C -2.402 174.914 177.300 0.025 0.000 1.256 70 P CA -0.964 62.141 63.100 0.009 0.000 0.795 70 P CB -0.235 31.470 31.700 0.009 0.000 1.038 71 P HA 0.236 nan 4.420 nan 0.000 0.277 71 P C -0.628 176.691 177.300 0.031 0.000 1.271 71 P CA -0.462 62.658 63.100 0.034 0.000 0.795 71 P CB 0.211 31.941 31.700 0.050 0.000 1.101 72 A N 0.518 123.353 122.820 0.024 0.000 2.445 72 A HA 0.340 4.660 4.320 0.000 0.000 0.242 72 A C 0.782 178.351 177.584 -0.025 0.000 1.075 72 A CA -0.468 51.560 52.037 -0.015 0.000 0.777 72 A CB -0.517 18.473 19.000 -0.016 0.000 1.013 72 A HN 0.452 nan 8.150 nan 0.000 0.493 73 V N 0.667 120.481 119.914 -0.166 0.000 3.139 73 V HA 0.463 4.584 4.120 0.000 0.000 0.307 73 V C -0.203 175.664 176.094 -0.378 0.000 1.095 73 V CA 0.203 62.291 62.300 -0.355 0.000 1.160 73 V CB -0.561 30.985 31.823 -0.462 0.000 1.003 73 V HN 1.126 nan 8.190 nan 0.000 0.489 74 Y N 0.583 120.620 120.300 -0.438 0.000 2.638 74 Y HA 0.832 5.382 4.550 0.001 0.000 0.339 74 Y C -1.216 174.304 175.900 -0.633 0.000 1.084 74 Y CA -2.378 55.358 58.100 -0.608 0.000 1.068 74 Y CB 1.189 39.258 38.460 -0.651 0.000 1.294 74 Y HN 0.440 nan 8.280 nan 0.000 0.480 75 F N 3.358 123.134 119.950 -0.289 0.000 2.385 75 F HA 0.530 5.057 4.527 0.000 0.000 0.360 75 F C -2.410 173.196 175.800 -0.324 0.000 1.122 75 F CA -3.196 54.573 58.000 -0.385 0.000 1.090 75 F CB 1.074 39.825 39.000 -0.415 0.000 1.150 75 F HN 0.219 nan 8.300 nan 0.000 0.472 76 P HA 0.224 nan 4.420 nan 0.000 0.278 76 P C -0.578 176.556 177.300 -0.276 0.000 1.238 76 P CA -0.169 62.814 63.100 -0.195 0.000 0.794 76 P CB 1.594 33.118 31.700 -0.293 0.000 0.955 77 I N 3.119 123.680 120.570 -0.015 0.000 2.411 77 I HA 0.285 4.455 4.170 0.000 0.000 0.284 77 I C -0.343 175.934 176.117 0.266 0.000 1.012 77 I CA -0.818 60.543 61.300 0.101 0.000 1.119 77 I CB 0.359 38.475 38.000 0.194 0.000 1.261 77 I HN 0.288 nan 8.210 nan 0.000 0.448 78 Y N 5.097 125.467 120.300 0.116 0.000 2.387 78 Y HA 0.575 5.126 4.550 0.001 0.000 0.336 78 Y C 0.539 176.698 175.900 0.433 0.000 1.067 78 Y CA -0.744 57.542 58.100 0.311 0.000 1.114 78 Y CB 1.745 40.482 38.460 0.461 0.000 1.208 78 Y HN 0.480 nan 8.280 nan 0.000 0.458 79 R N 1.195 121.959 120.500 0.439 0.000 2.637 79 R HA 0.704 5.044 4.340 0.000 0.000 0.291 79 R C -1.161 175.105 176.300 -0.057 0.000 0.963 79 R CA -0.553 55.680 56.100 0.221 0.000 0.901 79 R CB 1.543 31.887 30.300 0.072 0.000 1.160 79 R HN 0.659 nan 8.270 nan 0.000 0.457 80 S N 2.074 117.478 115.700 -0.494 0.000 2.519 80 S HA 0.339 4.810 4.470 0.000 0.000 0.309 80 S C -0.312 174.020 174.600 -0.447 0.000 1.100 80 S CA -0.727 56.983 58.200 -0.817 0.000 1.059 80 S CB 1.247 63.398 63.200 -1.748 0.000 1.008 80 S HN 0.746 nan 8.310 nan 0.000 0.478 81 K N 2.069 122.258 120.400 -0.352 0.000 2.373 81 K HA 0.165 4.485 4.320 0.000 0.000 0.202 81 K C -0.521 175.861 176.600 -0.364 0.000 1.025 81 K CA 0.072 56.189 56.287 -0.284 0.000 1.115 81 K CB 0.295 32.679 32.500 -0.194 0.000 0.858 81 K HN 0.657 nan 8.250 nan 0.000 0.525 82 D N -1.059 119.099 120.400 -0.402 0.000 2.740 82 D HA 0.025 4.665 4.640 0.000 0.000 0.301 82 D C -0.337 175.772 176.300 -0.317 0.000 1.408 82 D CA -0.529 53.234 54.000 -0.395 0.000 0.808 82 D CB -0.204 40.450 40.800 -0.244 0.000 1.128 82 D HN 0.027 nan 8.370 nan 0.000 0.465 83 H N 0.080 119.026 119.070 -0.206 0.000 2.862 83 H HA -0.098 4.458 4.556 0.000 0.000 0.290 83 H C 1.441 176.687 175.328 -0.136 0.000 1.211 83 H CA 1.151 57.096 56.048 -0.170 0.000 1.140 83 H CB -1.660 27.995 29.762 -0.178 0.000 1.341 83 H HN 0.718 nan 8.280 nan 0.000 0.392 84 G N -0.964 107.747 108.800 -0.149 0.000 2.179 84 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 84 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 84 G C 1.295 176.240 174.900 0.076 0.000 0.990 84 G CA 0.509 45.607 45.100 -0.003 0.000 0.646 84 G HN 0.491 nan 8.290 nan 0.000 0.517 85 K N 0.208 120.573 120.400 -0.059 0.000 2.057 85 K HA 0.105 4.425 4.320 0.000 0.000 0.206 85 K C 1.436 178.053 176.600 0.028 0.000 1.050 85 K CA 1.634 57.927 56.287 0.009 0.000 0.935 85 K CB -0.085 32.398 32.500 -0.028 0.000 0.715 85 K HN 0.677 nan 8.250 nan 0.000 0.439 86 T N -2.602 111.859 114.554 -0.154 0.000 2.906 86 T HA 0.533 4.883 4.350 0.000 0.000 0.295 86 T C -1.512 172.973 174.700 -0.358 0.000 1.075 86 T CA -0.995 61.064 62.100 -0.068 0.000 1.005 86 T CB 1.350 70.196 68.868 -0.037 0.000 1.136 86 T HN 0.141 nan 8.240 nan 0.000 0.498 87 W N 0.537 121.903 121.300 0.109 0.000 3.022 87 W HA 0.678 5.339 4.660 0.001 0.000 0.335 87 W C -0.517 176.094 176.519 0.154 0.000 1.133 87 W CA -0.534 56.918 57.345 0.179 0.000 1.219 87 W CB 2.086 31.727 29.460 0.300 0.000 1.409 87 W HN 0.669 nan 8.180 nan 0.000 0.507 88 N N 1.596 120.460 118.700 0.273 0.000 2.264 88 N HA 0.119 4.860 4.740 0.000 0.000 0.288 88 N C -1.484 173.855 175.510 -0.286 0.000 1.094 88 N CA -0.932 52.122 53.050 0.007 0.000 0.817 88 N CB 2.804 41.282 38.487 -0.015 0.000 1.604 88 N HN 0.566 nan 8.380 nan 0.000 0.473 89 E N 1.655 121.413 120.200 -0.737 0.000 2.376 89 E HA 0.081 4.431 4.350 0.000 0.000 0.266 89 E C 0.856 177.303 176.600 -0.255 0.000 1.009 89 E CA -0.009 55.919 56.400 -0.788 0.000 0.902 89 E CB 0.512 29.761 29.700 -0.752 0.000 0.972 89 E HN 0.613 nan 8.360 nan 0.000 0.439 90 I N 0.654 121.156 120.570 -0.113 0.000 4.032 90 I HA 0.258 4.429 4.170 0.000 0.000 0.313 90 I C 0.200 176.333 176.117 0.026 0.000 1.272 90 I CA -0.342 60.944 61.300 -0.022 0.000 1.307 90 I CB 0.508 38.520 38.000 0.020 0.000 1.155 90 I HN 0.365 nan 8.210 nan 0.000 0.431 91 S N 0.381 116.116 115.700 0.058 0.000 2.636 91 S HA 0.633 5.104 4.470 0.000 0.000 0.266 91 S C -0.950 173.671 174.600 0.036 0.000 1.147 91 S CA -1.037 57.232 58.200 0.116 0.000 0.815 91 S CB 1.887 65.269 63.200 0.303 0.000 1.119 91 S HN 0.316 nan 8.310 nan 0.000 0.470 92 R N 0.145 120.623 120.500 -0.038 0.000 2.621 92 R HA 0.684 5.024 4.340 0.000 0.000 0.284 92 R C -1.606 174.445 176.300 -0.416 0.000 0.998 92 R CA -0.913 55.007 56.100 -0.301 0.000 0.895 92 R CB 2.320 32.215 30.300 -0.676 0.000 1.195 92 R HN 0.524 nan 8.270 nan 0.000 0.450 93 V N 4.001 123.570 119.914 -0.575 0.000 2.348 93 V HA 0.251 4.371 4.120 0.000 0.000 0.270 93 V C 0.128 175.841 176.094 -0.635 0.000 1.037 93 V CA -0.543 61.325 62.300 -0.720 0.000 0.872 93 V CB 0.585 31.823 31.823 -0.975 0.000 1.002 93 V HN 0.629 nan 8.190 nan 0.000 0.464 94 H N 2.403 121.267 119.070 -0.345 0.000 2.525 94 H HA 0.272 4.828 4.556 0.000 0.000 0.340 94 H C -0.436 174.711 175.328 -0.302 0.000 1.168 94 H CA -0.679 55.219 56.048 -0.249 0.000 1.247 94 H CB 2.018 31.698 29.762 -0.136 0.000 1.568 94 H HN 0.544 nan 8.280 nan 0.000 0.536 95 D N 1.772 122.116 120.400 -0.093 0.000 2.551 95 D HA -0.024 4.616 4.640 0.000 0.000 0.223 95 D C 1.155 177.434 176.300 -0.037 0.000 1.144 95 D CA -0.086 53.854 54.000 -0.101 0.000 1.025 95 D CB -0.016 40.698 40.800 -0.144 0.000 1.085 95 D HN 0.625 nan 8.370 nan 0.000 0.506 96 T N -1.361 113.236 114.554 0.071 0.000 3.055 96 T HA -0.097 4.254 4.350 0.000 0.000 0.265 96 T C 1.739 176.379 174.700 -0.100 0.000 1.111 96 T CA 0.602 62.725 62.100 0.038 0.000 1.118 96 T CB 0.127 69.088 68.868 0.154 0.000 0.909 96 T HN 0.155 nan 8.240 nan 0.000 0.501 97 V N 1.493 121.282 119.914 -0.209 0.000 2.379 97 V HA 0.069 4.189 4.120 0.000 0.000 0.243 97 V C 1.693 177.549 176.094 -0.397 0.000 1.035 97 V CA 1.463 63.452 62.300 -0.518 0.000 1.035 97 V CB -0.235 30.906 31.823 -1.136 0.000 0.673 97 V HN 0.434 nan 8.190 nan 0.000 0.457 98 N N -0.410 118.034 118.700 -0.427 0.000 2.397 98 N HA 0.199 4.939 4.740 0.000 0.000 0.190 98 N C 1.479 176.644 175.510 -0.575 0.000 1.099 98 N CA 1.042 53.678 53.050 -0.689 0.000 0.876 98 N CB 0.854 38.547 38.487 -1.323 0.000 1.143 98 N HN 0.590 nan 8.380 nan 0.000 0.468 99 G N 0.727 109.337 108.800 -0.318 0.000 2.148 99 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 99 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 99 G C 0.498 175.399 174.900 0.002 0.000 0.981 99 G CA 0.665 45.687 45.100 -0.131 0.000 0.670 99 G HN 0.282 nan 8.290 nan 0.000 0.528 100 Y N 0.211 120.462 120.300 -0.081 0.000 2.243 100 Y HA 0.399 4.949 4.550 0.001 0.000 0.293 100 Y C 1.978 177.796 175.900 -0.137 0.000 1.124 100 Y CA 0.802 58.841 58.100 -0.101 0.000 1.159 100 Y CB -0.343 38.054 38.460 -0.105 0.000 1.008 100 Y HN 1.326 nan 8.280 nan 0.000 0.527 101 G N -0.146 108.641 108.800 -0.022 0.000 2.931 101 G HA2 -0.035 3.925 3.960 0.000 0.000 0.675 101 G HA3 -0.035 3.925 3.960 0.000 0.000 0.675 101 G C -1.224 173.509 174.900 -0.278 0.000 1.339 101 G CA -1.006 43.995 45.100 -0.165 0.000 0.866 101 G HN 0.099 nan 8.290 nan 0.000 0.616 102 L N 2.856 123.790 121.223 -0.482 0.000 2.385 102 L HA 0.397 4.738 4.340 0.000 0.000 0.285 102 L C 1.724 177.937 176.870 -1.096 0.000 1.125 102 L CA -0.350 54.004 54.840 -0.811 0.000 0.890 102 L CB 0.828 42.220 42.059 -1.111 0.000 1.251 102 L HN 0.784 nan 8.230 nan 0.000 0.445 103 R N 2.257 122.436 120.500 -0.534 0.000 2.140 103 R HA 0.130 4.471 4.340 0.000 0.000 0.200 103 R C -0.323 176.005 176.300 0.046 0.000 1.069 103 R CA 0.255 56.128 56.100 -0.379 0.000 1.088 103 R CB 0.638 30.659 30.300 -0.464 0.000 1.012 103 R HN 0.284 nan 8.270 nan 0.000 0.500 104 Y N 1.114 121.474 120.300 0.100 0.000 2.485 104 Y HA 0.305 4.855 4.550 0.000 0.000 0.345 104 Y C -0.467 175.461 175.900 0.046 0.000 0.998 104 Y CA -1.667 56.498 58.100 0.108 0.000 1.059 104 Y CB 1.953 40.498 38.460 0.141 0.000 1.234 104 Y HN 0.153 nan 8.280 nan 0.000 0.461 105 Q N 0.711 120.371 119.800 -0.234 0.000 2.459 105 Q HA -0.165 4.176 4.340 0.000 0.000 0.314 105 Q C -2.632 173.143 176.000 -0.375 0.000 1.432 105 Q CA -0.020 55.292 55.803 -0.817 0.000 0.823 105 Q CB -1.209 27.281 28.738 -0.414 0.000 1.124 105 Q HN 0.286 nan 8.270 nan 0.000 0.392 106 P HA 0.289 nan 4.420 nan 0.000 0.273 106 P C -0.671 176.604 177.300 -0.042 0.000 1.250 106 P CA -0.024 62.697 63.100 -0.631 0.000 0.793 106 P CB 0.563 31.483 31.700 -1.299 0.000 1.011 107 F N 0.159 120.015 119.950 -0.157 0.000 2.651 107 F HA 0.383 4.910 4.527 0.000 0.000 0.329 107 F C -1.468 174.336 175.800 0.005 0.000 1.186 107 F CA -0.707 57.289 58.000 -0.006 0.000 1.046 107 F CB 1.002 40.013 39.000 0.017 0.000 1.296 107 F HN 0.036 nan 8.300 nan 0.000 0.497 108 L N 6.040 126.936 121.223 -0.545 0.000 2.307 108 L HA 0.470 4.810 4.340 0.000 0.000 0.282 108 L C -1.504 175.255 176.870 -0.185 0.000 1.051 108 L CA -0.958 53.747 54.840 -0.225 0.000 0.804 108 L CB 1.541 43.528 42.059 -0.120 0.000 1.197 108 L HN 0.614 nan 8.230 nan 0.000 0.431 109 Y N 2.154 122.438 120.300 -0.027 0.000 2.323 109 Y HA 0.223 4.773 4.550 0.000 0.000 0.322 109 Y C -0.372 175.586 175.900 0.096 0.000 1.133 109 Y CA -0.913 57.224 58.100 0.062 0.000 1.093 109 Y CB 1.959 40.544 38.460 0.209 0.000 1.203 109 Y HN 0.477 nan 8.280 nan 0.000 0.427 110 S N 6.890 122.427 115.700 -0.271 0.000 2.448 110 S HA 0.429 4.900 4.470 0.000 0.000 0.279 110 S C -0.281 173.991 174.600 -0.548 0.000 1.195 110 S CA -0.556 57.481 58.200 -0.270 0.000 1.051 110 S CB -0.180 62.940 63.200 -0.133 0.000 0.948 110 S HN 0.677 nan 8.310 nan 0.000 0.493 111 L N 7.861 128.878 121.223 -0.342 0.000 2.513 111 L HA 0.177 4.517 4.340 0.000 0.000 0.272 111 L C -1.197 175.569 176.870 -0.175 0.000 1.187 111 L CA -1.117 53.558 54.840 -0.274 0.000 0.895 111 L CB 0.552 42.584 42.059 -0.045 0.000 1.147 111 L HN 0.603 nan 8.230 nan 0.000 0.483 112 P HA -0.009 nan 4.420 nan 0.000 0.249 112 P C -0.393 176.923 177.300 0.027 0.000 1.229 112 P CA 0.544 63.632 63.100 -0.020 0.000 0.788 112 P CB 0.302 32.031 31.700 0.049 0.000 1.072 113 E N -1.651 118.571 120.200 0.037 0.000 2.423 113 E HA 0.358 4.709 4.350 0.000 0.000 0.280 113 E C -0.864 175.769 176.600 0.054 0.000 1.030 113 E CA -1.335 55.094 56.400 0.049 0.000 0.812 113 E CB 1.095 30.834 29.700 0.065 0.000 1.313 113 E HN -0.241 nan 8.360 nan 0.000 0.456 114 R N 0.973 121.503 120.500 0.051 0.000 2.640 114 R HA 0.233 4.573 4.340 0.000 0.000 0.270 114 R C -1.079 175.264 176.300 0.071 0.000 1.024 114 R CA -0.020 56.117 56.100 0.062 0.000 1.085 114 R CB 0.595 30.920 30.300 0.042 0.000 0.963 114 R HN 0.372 nan 8.270 nan 0.000 0.426 115 V N 5.784 125.758 119.914 0.100 0.000 2.409 115 V HA 0.396 4.516 4.120 0.000 0.000 0.290 115 V C 0.942 177.111 176.094 0.124 0.000 1.017 115 V CA 0.253 62.603 62.300 0.084 0.000 0.841 115 V CB 0.663 32.520 31.823 0.057 0.000 1.003 115 V HN 1.206 nan 8.190 nan 0.000 0.426 116 G N 5.144 113.984 108.800 0.066 0.000 2.591 116 G HA2 -0.331 3.629 3.960 0.000 0.000 0.298 116 G HA3 -0.331 3.629 3.960 0.000 0.000 0.298 116 G C 1.138 176.058 174.900 0.033 0.000 1.195 116 G CA 0.895 46.029 45.100 0.056 0.000 0.989 116 G HN 1.558 nan 8.290 nan 0.000 0.551 117 S N -0.132 115.559 115.700 -0.015 0.000 2.603 117 S HA 0.450 4.920 4.470 0.000 0.000 0.220 117 S C 0.512 174.903 174.600 -0.347 0.000 0.967 117 S CA 0.549 58.623 58.200 -0.211 0.000 0.920 117 S CB -0.059 62.934 63.200 -0.344 0.000 0.773 117 S HN 0.577 nan 8.310 nan 0.000 0.529 118 F N 2.602 122.535 119.950 -0.029 0.000 2.385 118 F HA 0.471 4.998 4.527 0.001 0.000 0.360 118 F C 0.691 176.481 175.800 -0.017 0.000 1.122 118 F CA -1.081 56.906 58.000 -0.022 0.000 1.090 118 F CB 1.019 40.010 39.000 -0.016 0.000 1.150 118 F HN -0.162 nan 8.300 nan 0.000 0.472 119 K N 2.409 122.865 120.400 0.093 0.000 2.336 119 K HA 0.028 4.348 4.320 0.000 0.000 0.262 119 K C 0.346 176.986 176.600 0.066 0.000 0.992 119 K CA -0.417 55.902 56.287 0.054 0.000 0.927 119 K CB 0.535 33.045 32.500 0.016 0.000 0.956 119 K HN 0.539 nan 8.250 nan 0.000 0.495 120 K N 0.552 120.975 120.400 0.039 0.000 2.569 120 K HA -0.190 4.130 4.320 0.000 0.000 0.280 120 K C 0.732 177.337 176.600 0.008 0.000 0.984 120 K CA 1.330 57.629 56.287 0.021 0.000 1.064 120 K CB -0.108 32.402 32.500 0.016 0.000 0.866 120 K HN 0.794 nan 8.250 nan 0.000 0.492 121 G N 2.374 111.166 108.800 -0.013 0.000 2.199 121 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 121 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 121 G C 0.192 175.083 174.900 -0.015 0.000 0.982 121 G CA 0.325 45.412 45.100 -0.022 0.000 0.632 121 G HN 0.711 nan 8.290 nan 0.000 0.529 122 T N 1.286 115.851 114.554 0.019 0.000 2.905 122 T HA 0.320 4.670 4.350 0.000 0.000 0.299 122 T C 0.226 174.930 174.700 0.007 0.000 1.024 122 T CA 0.630 62.755 62.100 0.043 0.000 1.151 122 T CB 1.380 70.332 68.868 0.140 0.000 0.987 122 T HN 0.713 nan 8.240 nan 0.000 0.535 123 L N 5.694 126.913 121.223 -0.006 0.000 2.272 123 L HA 0.537 4.877 4.340 0.000 0.000 0.289 123 L C -0.865 176.105 176.870 0.166 0.000 1.032 123 L CA -0.180 54.679 54.840 0.032 0.000 0.810 123 L CB 0.380 42.420 42.059 -0.031 0.000 1.205 123 L HN 0.545 nan 8.230 nan 0.000 0.422 124 L N 5.699 127.067 121.223 0.242 0.000 2.331 124 L HA 0.577 4.918 4.340 0.000 0.000 0.275 124 L C -0.732 176.365 176.870 0.377 0.000 1.022 124 L CA -0.763 54.272 54.840 0.324 0.000 0.812 124 L CB 1.888 44.103 42.059 0.259 0.000 1.257 124 L HN 0.577 nan 8.230 nan 0.000 0.435 125 L N 2.154 123.586 121.223 0.349 0.000 2.381 125 L HA 0.811 5.151 4.340 0.000 0.000 0.274 125 L C -0.565 176.416 176.870 0.185 0.000 0.988 125 L CA -0.180 54.750 54.840 0.150 0.000 0.824 125 L CB 1.596 43.560 42.059 -0.157 0.000 1.263 125 L HN 0.736 nan 8.230 nan 0.000 0.410 126 A N 3.351 126.277 122.820 0.177 0.000 2.325 126 A HA 0.990 5.310 4.320 0.000 0.000 0.333 126 A C -0.088 177.563 177.584 0.112 0.000 1.155 126 A CA 0.161 52.291 52.037 0.155 0.000 0.814 126 A CB 1.451 20.530 19.000 0.133 0.000 1.206 126 A HN 0.982 nan 8.150 nan 0.000 0.482 127 G N -0.869 108.021 108.800 0.149 0.000 2.451 127 G HA2 0.483 4.443 3.960 0.000 0.000 0.292 127 G HA3 0.483 4.443 3.960 0.000 0.000 0.292 127 G C -1.150 173.883 174.900 0.222 0.000 1.427 127 G CA 0.107 45.324 45.100 0.195 0.000 0.792 127 G HN 1.124 nan 8.290 nan 0.000 0.498 128 S N -0.498 115.348 115.700 0.244 0.000 2.429 128 S HA 0.607 5.077 4.470 0.000 0.000 0.302 128 S C 0.289 174.925 174.600 0.059 0.000 1.115 128 S CA -0.098 58.182 58.200 0.134 0.000 1.095 128 S CB 1.001 64.290 63.200 0.150 0.000 0.987 128 S HN 1.211 nan 8.310 nan 0.000 0.474 129 S N 5.432 121.154 115.700 0.036 0.000 2.465 129 S HA 0.607 5.078 4.470 0.000 0.000 0.279 129 S C -0.555 174.087 174.600 0.071 0.000 1.201 129 S CA -0.491 57.718 58.200 0.015 0.000 1.053 129 S CB -0.398 62.820 63.200 0.030 0.000 0.953 129 S HN 0.680 nan 8.310 nan 0.000 0.488 130 I N 6.405 126.976 120.570 0.001 0.000 2.610 130 I HA 0.362 4.532 4.170 0.000 0.000 0.289 130 I C -2.519 173.521 176.117 -0.128 0.000 1.163 130 I CA -2.421 58.815 61.300 -0.107 0.000 1.044 130 I CB 2.666 40.492 38.000 -0.289 0.000 1.251 130 I HN 0.446 nan 8.210 nan 0.000 0.424 131 P HA 0.151 nan 4.420 nan 0.000 0.272 131 P C 0.678 177.867 177.300 -0.184 0.000 1.240 131 P CA -0.169 62.778 63.100 -0.256 0.000 0.791 131 P CB 0.563 31.993 31.700 -0.450 0.000 0.978 132 T N -0.166 114.308 114.554 -0.133 0.000 2.737 132 T HA -0.186 4.164 4.350 0.000 0.000 0.269 132 T C 1.006 175.655 174.700 -0.085 0.000 1.040 132 T CA 2.061 64.101 62.100 -0.099 0.000 1.142 132 T CB -0.963 67.865 68.868 -0.066 0.000 0.861 132 T HN 0.649 nan 8.240 nan 0.000 0.456 133 D N 1.678 122.018 120.400 -0.099 0.000 2.378 133 D HA -0.034 4.607 4.640 0.000 0.000 0.227 133 D C 0.990 177.246 176.300 -0.074 0.000 1.012 133 D CA 0.091 54.045 54.000 -0.076 0.000 0.905 133 D CB -0.877 39.875 40.800 -0.080 0.000 0.895 133 D HN 0.464 nan 8.370 nan 0.000 0.532 134 L N -0.118 121.043 121.223 -0.103 0.000 4.232 134 L HA -0.282 4.058 4.340 0.000 0.000 0.415 134 L C 1.395 178.211 176.870 -0.090 0.000 1.168 134 L CA 0.618 55.408 54.840 -0.085 0.000 0.966 134 L CB -2.678 39.385 42.059 0.005 0.000 2.052 134 L HN 0.277 nan 8.230 nan 0.000 0.887 135 S N -1.978 113.642 115.700 -0.133 0.000 2.489 135 S HA 0.157 4.628 4.470 0.000 0.000 0.228 135 S C 0.761 175.280 174.600 -0.136 0.000 0.995 135 S CA 0.485 58.612 58.200 -0.122 0.000 0.934 135 S CB 0.330 63.447 63.200 -0.140 0.000 0.771 135 S HN 0.693 nan 8.310 nan 0.000 0.522 136 S N 0.168 115.769 115.700 -0.166 0.000 2.625 136 S HA 0.685 5.156 4.470 0.000 0.000 0.271 136 S C -0.892 173.620 174.600 -0.147 0.000 1.161 136 S CA -0.516 57.595 58.200 -0.148 0.000 0.820 136 S CB 1.459 64.577 63.200 -0.137 0.000 1.137 136 S HN 0.508 nan 8.310 nan 0.000 0.470 137 T N -1.228 113.243 114.554 -0.137 0.000 2.893 137 T HA 0.775 5.125 4.350 0.000 0.000 0.293 137 T C -1.888 172.771 174.700 -0.069 0.000 1.027 137 T CA -0.462 61.558 62.100 -0.133 0.000 0.988 137 T CB 1.729 70.437 68.868 -0.267 0.000 1.043 137 T HN 0.708 nan 8.240 nan 0.000 0.461 138 D N 1.813 122.203 120.400 -0.018 0.000 2.365 138 D HA 0.261 4.901 4.640 0.000 0.000 0.235 138 D C -0.778 175.538 176.300 0.026 0.000 1.368 138 D CA -0.506 53.510 54.000 0.027 0.000 1.001 138 D CB 0.743 41.620 40.800 0.129 0.000 1.364 138 D HN 0.671 nan 8.370 nan 0.000 0.577 139 I N 3.661 124.193 120.570 -0.062 0.000 2.421 139 I HA 0.179 4.349 4.170 0.000 0.000 0.291 139 I C 0.706 176.798 176.117 -0.041 0.000 1.089 139 I CA -0.450 60.800 61.300 -0.083 0.000 1.354 139 I CB 0.681 38.529 38.000 -0.254 0.000 1.413 139 I HN 0.184 nan 8.210 nan 0.000 0.513 140 V N 5.251 125.202 119.914 0.061 0.000 2.881 140 V HA 0.661 4.781 4.120 0.000 0.000 0.316 140 V C -0.767 175.412 176.094 0.142 0.000 1.070 140 V CA -0.989 61.382 62.300 0.117 0.000 0.976 140 V CB 2.170 34.136 31.823 0.238 0.000 1.038 140 V HN 0.525 nan 8.190 nan 0.000 0.446 141 L N 3.132 124.389 121.223 0.057 0.000 2.349 141 L HA 0.677 5.017 4.340 0.000 0.000 0.278 141 L C -1.230 175.594 176.870 -0.076 0.000 0.996 141 L CA -0.223 54.647 54.840 0.051 0.000 0.825 141 L CB 1.321 43.404 42.059 0.040 0.000 1.243 141 L HN 0.757 nan 8.230 nan 0.000 0.412 142 Y N 3.157 123.501 120.300 0.074 0.000 2.509 142 Y HA 0.833 5.383 4.550 0.001 0.000 0.341 142 Y C 0.166 176.235 175.900 0.282 0.000 1.038 142 Y CA -0.511 57.695 58.100 0.176 0.000 1.089 142 Y CB 2.266 40.846 38.460 0.200 0.000 1.241 142 Y HN 0.704 nan 8.280 nan 0.000 0.468 143 A N 1.411 124.489 122.820 0.431 0.000 2.435 143 A HA 0.719 5.040 4.320 0.000 0.000 0.304 143 A C -1.163 176.551 177.584 0.217 0.000 1.064 143 A CA -0.681 51.536 52.037 0.300 0.000 0.727 143 A CB 1.712 20.777 19.000 0.107 0.000 1.284 143 A HN 0.502 nan 8.150 nan 0.000 0.415 144 S N 0.227 115.858 115.700 -0.114 0.000 2.532 144 S HA 0.435 4.905 4.470 0.000 0.000 0.299 144 S C -0.263 174.210 174.600 -0.212 0.000 1.105 144 S CA -0.491 57.448 58.200 -0.435 0.000 1.018 144 S CB 1.175 63.637 63.200 -1.230 0.000 1.021 144 S HN 0.573 nan 8.310 nan 0.000 0.483 145 Q N 2.233 121.947 119.800 -0.143 0.000 2.282 145 Q HA 0.156 4.497 4.340 0.000 0.000 0.206 145 Q C -0.438 175.499 176.000 -0.104 0.000 0.878 145 Q CA 0.264 56.021 55.803 -0.077 0.000 0.944 145 Q CB 0.251 28.969 28.738 -0.032 0.000 1.100 145 Q HN 0.865 nan 8.270 nan 0.000 0.509 146 D N -1.044 119.259 120.400 -0.163 0.000 2.804 146 D HA 0.117 4.757 4.640 0.000 0.000 0.308 146 D C -0.621 175.587 176.300 -0.154 0.000 1.371 146 D CA -0.485 53.434 54.000 -0.135 0.000 0.823 146 D CB 0.266 40.994 40.800 -0.120 0.000 1.126 146 D HN -0.247 nan 8.370 nan 0.000 0.467 147 D N 0.118 120.423 120.400 -0.159 0.000 2.870 147 D HA -0.113 4.527 4.640 0.000 0.000 0.228 147 D C 1.261 177.477 176.300 -0.141 0.000 1.147 147 D CA 1.539 55.468 54.000 -0.119 0.000 0.757 147 D CB -1.462 39.299 40.800 -0.066 0.000 1.091 147 D HN 0.750 nan 8.370 nan 0.000 0.429 148 G N -1.331 107.279 108.800 -0.318 0.000 2.141 148 G HA2 -0.354 3.607 3.960 0.000 0.000 0.231 148 G HA3 -0.354 3.607 3.960 0.000 0.000 0.231 148 G C 1.102 175.876 174.900 -0.210 0.000 0.984 148 G CA 0.594 45.503 45.100 -0.318 0.000 0.660 148 G HN 0.301 nan 8.290 nan 0.000 0.525 149 M N 0.684 120.141 119.600 -0.237 0.000 2.248 149 M HA 0.166 4.646 4.480 0.000 0.000 0.265 149 M C 1.517 177.741 176.300 -0.127 0.000 1.079 149 M CA 2.102 57.332 55.300 -0.117 0.000 1.150 149 M CB -1.112 31.436 32.600 -0.085 0.000 1.366 149 M HN 0.791 nan 8.290 nan 0.000 0.433 150 T N -2.746 111.627 114.554 -0.302 0.000 2.906 150 T HA 0.572 4.922 4.350 0.000 0.000 0.295 150 T C -1.636 172.812 174.700 -0.420 0.000 1.075 150 T CA -0.745 61.245 62.100 -0.183 0.000 1.005 150 T CB 2.101 70.939 68.868 -0.049 0.000 1.136 150 T HN 0.271 nan 8.240 nan 0.000 0.498 151 W N -0.011 121.360 121.300 0.118 0.000 3.032 151 W HA 0.656 5.316 4.660 0.001 0.000 0.335 151 W C -0.935 175.730 176.519 0.242 0.000 1.154 151 W CA -0.518 56.941 57.345 0.190 0.000 1.204 151 W CB 2.003 31.587 29.460 0.206 0.000 1.416 151 W HN 0.646 nan 8.180 nan 0.000 0.521 152 D N 1.485 122.190 120.400 0.508 0.000 2.819 152 D HA 0.201 4.841 4.640 0.000 0.000 0.232 152 D C -1.305 175.092 176.300 0.160 0.000 1.160 152 D CA -0.786 53.421 54.000 0.345 0.000 0.858 152 D CB 2.691 43.610 40.800 0.198 0.000 1.610 152 D HN 0.180 nan 8.370 nan 0.000 0.481 153 F N 2.103 121.894 119.950 -0.265 0.000 2.572 153 F HA 0.036 4.564 4.527 0.000 0.000 0.370 153 F C 0.510 176.111 175.800 -0.331 0.000 1.103 153 F CA 0.289 57.794 58.000 -0.824 0.000 1.286 153 F CB 0.668 39.279 39.000 -0.647 0.000 1.105 153 F HN 0.112 nan 8.300 nan 0.000 0.583 154 V N 2.893 122.099 119.914 -1.181 0.000 2.840 154 V HA 0.214 4.334 4.120 0.000 0.000 0.234 154 V C 0.217 175.666 176.094 -1.076 0.000 1.159 154 V CA 0.976 62.798 62.300 -0.795 0.000 1.194 154 V CB 0.080 31.642 31.823 -0.434 0.000 0.971 154 V HN 0.885 nan 8.190 nan 0.000 0.494 155 S N -1.427 113.542 115.700 -1.219 0.000 2.587 155 S HA 0.529 4.999 4.470 0.000 0.000 0.269 155 S C -1.378 173.077 174.600 -0.242 0.000 1.154 155 S CA -0.771 57.101 58.200 -0.547 0.000 0.824 155 S CB 1.352 64.568 63.200 0.026 0.000 1.118 155 S HN 0.376 nan 8.310 nan 0.000 0.462 156 H N 0.565 119.755 119.070 0.199 0.000 2.610 156 H HA 0.519 5.075 4.556 0.000 0.000 0.336 156 H C 0.854 176.110 175.328 -0.121 0.000 1.087 156 H CA -0.187 55.922 56.048 0.102 0.000 1.405 156 H CB 0.574 30.395 29.762 0.099 0.000 1.460 156 H HN 0.528 nan 8.280 nan 0.000 0.538 157 I N 1.077 121.486 120.570 -0.268 0.000 2.499 157 I HA 0.231 4.401 4.170 0.000 0.000 0.243 157 I C 0.672 176.460 176.117 -0.549 0.000 1.085 157 I CA 0.483 61.264 61.300 -0.866 0.000 1.422 157 I CB 0.246 37.632 38.000 -1.023 0.000 1.165 157 I HN 0.562 nan 8.210 nan 0.000 0.440 158 A N 0.556 123.138 122.820 -0.398 0.000 2.555 158 A HA 0.809 5.129 4.320 0.000 0.000 0.297 158 A C -1.336 176.111 177.584 -0.229 0.000 1.060 158 A CA -0.300 51.539 52.037 -0.331 0.000 0.710 158 A CB 1.152 19.785 19.000 -0.612 0.000 1.282 158 A HN 0.192 nan 8.150 nan 0.000 0.399 159 A N 0.657 123.395 122.820 -0.137 0.000 2.413 159 A HA 1.023 5.344 4.320 0.000 0.000 0.307 159 A C 0.178 177.706 177.584 -0.094 0.000 1.087 159 A CA -0.044 51.932 52.037 -0.102 0.000 0.750 159 A CB 1.702 20.657 19.000 -0.076 0.000 1.296 159 A HN 2.450 nan 8.150 nan 0.000 0.423 160 G N -0.725 108.010 108.800 -0.108 0.000 2.815 160 G HA2 0.659 4.619 3.960 0.000 0.000 0.305 160 G HA3 0.659 4.619 3.960 0.000 0.000 0.305 160 G C 0.098 174.925 174.900 -0.122 0.000 1.277 160 G CA 0.185 45.220 45.100 -0.110 0.000 0.795 160 G HN 1.338 nan 8.290 nan 0.000 0.528 161 G N -1.200 107.523 108.800 -0.128 0.000 2.630 161 G HA2 0.470 4.430 3.960 0.000 0.000 0.223 161 G HA3 0.470 4.430 3.960 0.000 0.000 0.223 161 G C -0.074 174.737 174.900 -0.148 0.000 1.434 161 G CA -0.157 44.877 45.100 -0.110 0.000 1.057 161 G HN 0.697 nan 8.290 nan 0.000 0.570 162 E N 0.025 120.168 120.200 -0.095 0.000 2.465 162 E HA 0.266 4.616 4.350 0.000 0.000 0.260 162 E C 0.493 177.045 176.600 -0.081 0.000 0.980 162 E CA -0.143 56.217 56.400 -0.067 0.000 0.927 162 E CB 0.545 30.239 29.700 -0.010 0.000 0.934 162 E HN 0.402 nan 8.360 nan 0.000 0.459 163 A N 6.627 129.419 122.820 -0.047 0.000 3.074 163 A HA 0.138 4.458 4.320 0.000 0.000 0.251 163 A C -0.151 177.710 177.584 0.463 0.000 1.695 163 A CA -0.035 52.032 52.037 0.050 0.000 1.343 163 A CB -0.182 18.866 19.000 0.081 0.000 1.078 163 A HN 0.535 nan 8.150 nan 0.000 0.644 164 R N 0.814 121.579 120.500 0.442 0.000 2.686 164 R HA 0.379 4.720 4.340 0.000 0.000 0.283 164 R C -2.866 173.763 176.300 0.548 0.000 0.978 164 R CA -1.874 54.510 56.100 0.473 0.000 0.897 164 R CB 2.368 32.814 30.300 0.244 0.000 1.192 164 R HN 0.099 nan 8.270 nan 0.000 0.457 165 P HA 0.086 nan 4.420 nan 0.000 0.218 165 P C -1.142 176.269 177.300 0.185 0.000 1.793 165 P CA -0.137 63.135 63.100 0.287 0.000 0.941 165 P CB 0.092 31.773 31.700 -0.031 0.000 1.919 166 N N 1.739 120.561 118.700 0.203 0.000 2.362 166 N HA 0.195 4.936 4.740 0.000 0.000 0.298 166 N C 0.039 175.636 175.510 0.145 0.000 1.048 166 N CA -0.603 52.529 53.050 0.135 0.000 0.858 166 N CB 1.107 39.663 38.487 0.116 0.000 1.218 166 N HN 0.079 nan 8.380 nan 0.000 0.488 167 N N 0.335 119.108 118.700 0.123 0.000 2.395 167 N HA 0.088 4.828 4.740 0.000 0.000 0.246 167 N C 1.487 177.110 175.510 0.189 0.000 1.246 167 N CA 1.058 54.200 53.050 0.154 0.000 0.879 167 N CB 0.526 39.126 38.487 0.189 0.000 1.098 167 N HN 0.861 nan 8.380 nan 0.000 0.444 168 G N 0.009 108.943 108.800 0.224 0.000 2.268 168 G HA2 -0.256 3.705 3.960 0.000 0.000 0.240 168 G HA3 -0.256 3.705 3.960 0.000 0.000 0.240 168 G C 0.161 175.135 174.900 0.123 0.000 1.010 168 G CA 0.014 45.221 45.100 0.178 0.000 0.618 168 G HN 0.436 nan 8.290 nan 0.000 0.516 169 L N 1.087 122.382 121.223 0.119 0.000 2.466 169 L HA 0.553 4.893 4.340 0.000 0.000 0.257 169 L C 1.613 178.530 176.870 0.077 0.000 1.189 169 L CA 0.526 55.418 54.840 0.087 0.000 0.813 169 L CB 0.971 43.089 42.059 0.099 0.000 1.118 169 L HN 0.350 nan 8.230 nan 0.000 0.471 170 T N -2.693 111.874 114.554 0.023 0.000 3.355 170 T HA 0.305 4.655 4.350 0.000 0.000 0.276 170 T C -2.304 172.343 174.700 -0.089 0.000 1.003 170 T CA -1.322 60.778 62.100 -0.000 0.000 0.943 170 T CB -0.101 68.769 68.868 0.003 0.000 1.158 170 T HN 0.271 nan 8.240 nan 0.000 0.513 171 P HA 0.369 nan 4.420 nan 0.000 0.272 171 P C 0.147 177.157 177.300 -0.483 0.000 1.240 171 P CA -0.254 62.552 63.100 -0.491 0.000 0.791 171 P CB 1.340 32.427 31.700 -1.021 0.000 0.978 172 V N -2.419 117.191 119.914 -0.506 0.000 2.769 172 V HA 0.788 4.908 4.120 0.000 0.000 0.312 172 V C -1.237 174.678 176.094 -0.299 0.000 1.058 172 V CA -0.859 61.283 62.300 -0.265 0.000 0.952 172 V CB 1.454 33.209 31.823 -0.113 0.000 1.019 172 V HN 0.616 nan 8.190 nan 0.000 0.445 173 W N -0.359 121.044 121.300 0.171 0.000 3.137 173 W HA 0.701 5.361 4.660 0.000 0.000 0.324 173 W C -0.314 176.308 176.519 0.172 0.000 1.253 173 W CA -0.586 56.852 57.345 0.155 0.000 1.183 173 W CB 1.205 30.766 29.460 0.168 0.000 1.424 173 W HN 0.771 nan 8.180 nan 0.000 0.566 174 E N 0.326 120.759 120.200 0.389 0.000 2.264 174 E HA -0.174 4.176 4.350 0.000 0.000 0.223 174 E C -2.431 174.343 176.600 0.290 0.000 1.220 174 E CA -0.105 56.493 56.400 0.329 0.000 0.692 174 E CB -1.218 28.692 29.700 0.349 0.000 1.203 174 E HN 0.024 nan 8.360 nan 0.000 0.384 175 P HA 0.105 nan 4.420 nan 0.000 0.271 175 P C -0.662 176.629 177.300 -0.017 0.000 1.218 175 P CA 0.226 63.405 63.100 0.131 0.000 0.780 175 P CB 0.450 32.175 31.700 0.042 0.000 0.901 176 F N 2.950 122.741 119.950 -0.264 0.000 2.557 176 F HA 0.450 4.977 4.527 0.000 0.000 0.316 176 F C -1.174 174.333 175.800 -0.489 0.000 1.141 176 F CA -0.907 56.639 58.000 -0.758 0.000 0.922 176 F CB 1.266 39.999 39.000 -0.444 0.000 1.194 176 F HN 0.074 nan 8.300 nan 0.000 0.443 177 L N 6.899 127.361 121.223 -1.268 0.000 2.317 177 L HA 0.695 5.035 4.340 0.000 0.000 0.281 177 L C -1.206 175.187 176.870 -0.795 0.000 1.024 177 L CA -1.053 53.416 54.840 -0.619 0.000 0.810 177 L CB 1.985 43.831 42.059 -0.355 0.000 1.240 177 L HN 0.662 nan 8.230 nan 0.000 0.427 178 L N 2.579 123.587 121.223 -0.358 0.000 2.543 178 L HA 0.761 5.101 4.340 0.000 0.000 0.265 178 L C -0.868 176.048 176.870 0.076 0.000 0.945 178 L CA -0.186 54.581 54.840 -0.123 0.000 0.869 178 L CB 1.807 44.042 42.059 0.294 0.000 1.294 178 L HN 0.703 nan 8.230 nan 0.000 0.405 179 A N 3.418 126.414 122.820 0.293 0.000 2.303 179 A HA 0.784 5.104 4.320 0.000 0.000 0.317 179 A C -0.820 176.896 177.584 0.221 0.000 1.149 179 A CA -0.430 51.768 52.037 0.268 0.000 0.822 179 A CB 1.037 20.241 19.000 0.339 0.000 1.131 179 A HN 0.743 nan 8.150 nan 0.000 0.493 180 N N -0.094 118.692 118.700 0.142 0.000 2.452 180 N HA 0.259 4.999 4.740 0.000 0.000 0.277 180 N C -1.228 174.332 175.510 0.083 0.000 1.078 180 N CA -0.387 52.742 53.050 0.131 0.000 0.947 180 N CB 0.821 39.373 38.487 0.107 0.000 1.655 180 N HN 0.620 nan 8.380 nan 0.000 0.490 181 K N 2.580 123.031 120.400 0.085 0.000 3.148 181 K HA -0.188 4.132 4.320 0.000 0.000 0.267 181 K C 0.589 177.214 176.600 0.043 0.000 0.996 181 K CA 0.913 57.235 56.287 0.058 0.000 0.737 181 K CB -1.758 30.771 32.500 0.048 0.000 1.308 181 K HN 1.096 nan 8.250 nan 0.000 0.470 182 G N -0.260 108.570 108.800 0.050 0.000 2.162 182 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 182 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 182 G C -0.120 174.792 174.900 0.020 0.000 0.976 182 G CA 1.013 46.135 45.100 0.037 0.000 0.655 182 G HN 0.396 nan 8.290 nan 0.000 0.533 183 K N -0.943 119.469 120.400 0.021 0.000 2.328 183 K HA 0.771 5.091 4.320 0.000 0.000 0.246 183 K C -0.937 175.669 176.600 0.011 0.000 0.955 183 K CA -1.135 55.145 56.287 -0.012 0.000 0.817 183 K CB 2.363 34.851 32.500 -0.021 0.000 1.208 183 K HN 0.095 nan 8.250 nan 0.000 0.432 184 L N 2.906 124.109 121.223 -0.033 0.000 2.313 184 L HA 0.503 4.843 4.340 0.000 0.000 0.283 184 L C -1.280 175.614 176.870 0.040 0.000 1.013 184 L CA -0.347 54.507 54.840 0.023 0.000 0.816 184 L CB 1.064 43.143 42.059 0.033 0.000 1.236 184 L HN 0.523 nan 8.230 nan 0.000 0.419 185 I N 4.521 125.102 120.570 0.019 0.000 2.359 185 I HA 0.318 4.488 4.170 0.000 0.000 0.294 185 I C -0.599 175.490 176.117 -0.046 0.000 0.987 185 I CA -0.455 60.798 61.300 -0.079 0.000 1.225 185 I CB 1.575 39.325 38.000 -0.416 0.000 1.366 185 I HN 0.578 nan 8.210 nan 0.000 0.466 186 C N 7.608 126.946 119.300 0.064 0.000 2.293 186 C HA 0.511 4.971 4.460 0.000 0.000 0.323 186 C C -0.324 174.709 174.990 0.071 0.000 1.240 186 C CA -0.563 58.482 59.018 0.044 0.000 1.497 186 C CB -0.732 26.988 27.740 -0.033 0.000 2.171 186 C HN 0.603 nan 8.230 nan 0.000 0.465 187 Y N 5.562 125.983 120.300 0.201 0.000 2.299 187 Y HA 0.576 5.126 4.550 0.000 0.000 0.326 187 Y C 0.321 176.361 175.900 0.233 0.000 1.164 187 Y CA 0.140 58.346 58.100 0.177 0.000 1.234 187 Y CB 0.559 39.096 38.460 0.129 0.000 1.219 187 Y HN 0.767 nan 8.280 nan 0.000 0.497 188 Y N -2.527 117.898 120.300 0.209 0.000 2.713 188 Y HA 0.682 5.232 4.550 0.000 0.000 0.335 188 Y C -1.184 174.804 175.900 0.147 0.000 1.222 188 Y CA -1.686 56.503 58.100 0.148 0.000 1.061 188 Y CB 0.607 39.120 38.460 0.089 0.000 1.314 188 Y HN 0.368 nan 8.280 nan 0.000 0.453 189 S N 1.387 117.298 115.700 0.351 0.000 2.554 189 S HA 0.426 4.896 4.470 0.000 0.000 0.278 189 S C -1.393 173.431 174.600 0.372 0.000 1.242 189 S CA -0.390 57.989 58.200 0.299 0.000 1.051 189 S CB 0.995 64.422 63.200 0.379 0.000 0.986 189 S HN 0.620 nan 8.310 nan 0.000 0.502 190 D N 0.792 121.322 120.400 0.216 0.000 2.788 190 D HA 0.244 4.884 4.640 0.000 0.000 0.247 190 D C -0.276 176.115 176.300 0.151 0.000 1.236 190 D CA -0.419 53.683 54.000 0.169 0.000 0.898 190 D CB 1.368 42.194 40.800 0.044 0.000 1.401 190 D HN 0.449 nan 8.370 nan 0.000 0.549 191 Q N 1.987 121.871 119.800 0.140 0.000 2.247 191 Q HA 0.196 4.536 4.340 0.000 0.000 0.204 191 Q C 1.259 177.320 176.000 0.102 0.000 0.872 191 Q CA -0.069 55.818 55.803 0.139 0.000 0.951 191 Q CB 0.964 29.804 28.738 0.170 0.000 1.099 191 Q HN 0.301 nan 8.270 nan 0.000 0.501 192 R N 0.677 121.225 120.500 0.079 0.000 2.189 192 R HA -0.068 4.272 4.340 0.000 0.000 0.218 192 R C 0.559 176.912 176.300 0.088 0.000 1.074 192 R CA 0.744 56.883 56.100 0.065 0.000 0.991 192 R CB 0.123 30.451 30.300 0.047 0.000 0.883 192 R HN 0.047 nan 8.270 nan 0.000 0.457 193 D N 1.330 121.805 120.400 0.125 0.000 2.994 193 D HA -0.025 4.616 4.640 0.000 0.000 0.240 193 D C 0.417 176.832 176.300 0.191 0.000 1.195 193 D CA -0.139 53.960 54.000 0.165 0.000 0.957 193 D CB -0.300 40.644 40.800 0.240 0.000 1.105 193 D HN 0.181 nan 8.370 nan 0.000 0.477 194 N N 0.294 119.085 118.700 0.152 0.000 2.457 194 N HA -0.114 4.626 4.740 0.000 0.000 0.180 194 N C 1.442 177.079 175.510 0.212 0.000 1.050 194 N CA 0.571 53.738 53.050 0.195 0.000 0.906 194 N CB -0.275 38.306 38.487 0.156 0.000 0.968 194 N HN 0.177 nan 8.380 nan 0.000 0.445 195 A N -0.175 122.710 122.820 0.109 0.000 2.119 195 A HA 0.031 4.351 4.320 0.000 0.000 0.217 195 A C 1.799 179.393 177.584 0.016 0.000 1.153 195 A CA 1.425 53.488 52.037 0.042 0.000 0.692 195 A CB -0.384 18.616 19.000 0.000 0.000 0.799 195 A HN 0.402 nan 8.150 nan 0.000 0.458 196 T N -2.733 111.813 114.554 -0.012 0.000 2.989 196 T HA 0.315 4.665 4.350 0.000 0.000 0.250 196 T C -0.470 174.029 174.700 -0.335 0.000 0.981 196 T CA 0.279 62.209 62.100 -0.282 0.000 0.980 196 T CB 0.114 68.616 68.868 -0.610 0.000 1.133 196 T HN 0.309 nan 8.240 nan 0.000 0.489 197 Y N -0.227 120.194 120.300 0.202 0.000 2.477 197 Y HA 0.621 5.172 4.550 0.000 0.000 0.347 197 Y C 1.305 177.042 175.900 -0.272 0.000 0.981 197 Y CA -1.371 56.718 58.100 -0.018 0.000 1.033 197 Y CB 1.201 39.656 38.460 -0.007 0.000 1.245 197 Y HN 0.011 nan 8.280 nan 0.000 0.455 198 G N 0.619 109.129 108.800 -0.483 0.000 2.421 198 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 198 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 198 G C 0.068 174.952 174.900 -0.026 0.000 1.171 198 G CA 0.875 45.730 45.100 -0.408 0.000 0.775 198 G HN 0.522 nan 8.290 nan 0.000 0.543 199 Q N -1.243 118.588 119.800 0.051 0.000 2.435 199 Q HA 0.486 4.827 4.340 0.000 0.000 0.282 199 Q C -1.116 174.902 176.000 0.030 0.000 1.020 199 Q CA -0.582 55.285 55.803 0.105 0.000 0.820 199 Q CB 1.926 30.761 28.738 0.162 0.000 1.436 199 Q HN 0.289 nan 8.270 nan 0.000 0.395 200 T N -0.789 113.749 114.554 -0.027 0.000 2.858 200 T HA 0.789 5.139 4.350 0.000 0.000 0.285 200 T C -0.403 174.229 174.700 -0.113 0.000 1.052 200 T CA -0.848 61.146 62.100 -0.176 0.000 1.009 200 T CB 1.358 70.021 68.868 -0.341 0.000 1.241 200 T HN 0.567 nan 8.240 nan 0.000 0.542 201 M N 1.635 121.124 119.600 -0.185 0.000 2.465 201 M HA 0.709 5.189 4.480 0.000 0.000 0.316 201 M C -0.625 175.557 176.300 -0.197 0.000 1.121 201 M CA -1.015 54.203 55.300 -0.136 0.000 0.934 201 M CB 2.341 34.906 32.600 -0.060 0.000 1.692 201 M HN 0.813 nan 8.290 nan 0.000 0.444 202 V N -0.831 118.923 119.914 -0.266 0.000 3.156 202 V HA 0.860 4.980 4.120 0.000 0.000 0.310 202 V C -1.562 174.350 176.094 -0.303 0.000 1.234 202 V CA -0.624 61.457 62.300 -0.365 0.000 1.065 202 V CB 2.189 33.701 31.823 -0.519 0.000 1.088 202 V HN 1.081 nan 8.190 nan 0.000 0.451 203 H N -0.808 118.091 119.070 -0.284 0.000 3.008 203 H HA 0.857 5.413 4.556 0.000 0.000 0.354 203 H C -1.081 174.200 175.328 -0.079 0.000 1.252 203 H CA -0.764 55.151 56.048 -0.222 0.000 1.117 203 H CB 1.827 31.399 29.762 -0.317 0.000 1.857 203 H HN 0.767 nan 8.280 nan 0.000 0.547 204 Q N 0.654 120.576 119.800 0.203 0.000 2.451 204 Q HA 0.671 5.012 4.340 0.000 0.000 0.281 204 Q C -1.277 175.011 176.000 0.480 0.000 1.099 204 Q CA -1.452 54.529 55.803 0.296 0.000 0.806 204 Q CB 3.666 32.587 28.738 0.304 0.000 1.419 204 Q HN 0.493 nan 8.270 nan 0.000 0.427 205 V N 0.218 120.388 119.914 0.426 0.000 2.823 205 V HA 0.716 4.836 4.120 0.000 0.000 0.312 205 V C -0.488 175.631 176.094 0.041 0.000 1.072 205 V CA -0.629 61.814 62.300 0.238 0.000 0.937 205 V CB 2.019 33.913 31.823 0.118 0.000 1.013 205 V HN 0.823 nan 8.190 nan 0.000 0.430 206 T N 1.251 115.631 114.554 -0.290 0.000 2.909 206 T HA 0.411 4.761 4.350 0.000 0.000 0.299 206 T C 0.069 174.585 174.700 -0.307 0.000 1.073 206 T CA -0.432 61.356 62.100 -0.521 0.000 0.999 206 T CB 1.377 69.444 68.868 -1.335 0.000 1.098 206 T HN 0.903 nan 8.240 nan 0.000 0.477 207 N N 1.574 120.142 118.700 -0.221 0.000 2.203 207 N HA 0.167 4.907 4.740 0.000 0.000 0.207 207 N C 0.130 175.576 175.510 -0.107 0.000 1.130 207 N CA 0.018 52.993 53.050 -0.125 0.000 0.861 207 N CB 0.404 38.849 38.487 -0.070 0.000 1.005 207 N HN 0.686 nan 8.380 nan 0.000 0.507 208 D N -0.682 119.618 120.400 -0.167 0.000 2.480 208 D HA 0.092 4.732 4.640 0.000 0.000 0.276 208 D C 0.751 177.012 176.300 -0.066 0.000 1.294 208 D CA -0.340 53.624 54.000 -0.060 0.000 0.829 208 D CB -0.296 40.478 40.800 -0.042 0.000 1.242 208 D HN 0.081 nan 8.370 nan 0.000 0.513 209 L N -1.041 119.998 121.223 -0.307 0.000 5.051 209 L HA -0.343 3.997 4.340 0.000 0.000 0.432 209 L C 1.260 177.940 176.870 -0.317 0.000 1.055 209 L CA 1.583 56.176 54.840 -0.413 0.000 1.095 209 L CB -1.430 40.326 42.059 -0.505 0.000 1.957 209 L HN 0.166 nan 8.230 nan 0.000 0.727 210 K N -0.597 119.650 120.400 -0.255 0.000 2.344 210 K HA 0.230 4.550 4.320 0.000 0.000 0.200 210 K C 0.674 177.222 176.600 -0.086 0.000 1.132 210 K CA 0.201 56.430 56.287 -0.097 0.000 0.935 210 K CB 0.445 32.936 32.500 -0.014 0.000 1.089 210 K HN 0.208 nan 8.250 nan 0.000 0.496 211 N N 0.498 119.076 118.700 -0.204 0.000 2.417 211 N HA 0.166 4.906 4.740 0.000 0.000 0.274 211 N C -1.414 173.955 175.510 -0.234 0.000 0.987 211 N CA -0.278 52.717 53.050 -0.091 0.000 0.912 211 N CB 1.111 39.569 38.487 -0.047 0.000 1.177 211 N HN -0.001 nan 8.380 nan 0.000 0.490 212 W N 0.688 122.001 121.300 0.021 0.000 2.551 212 W HA 0.518 5.179 4.660 0.001 0.000 0.330 212 W C 1.046 177.579 176.519 0.023 0.000 1.063 212 W CA -0.462 56.897 57.345 0.023 0.000 1.222 212 W CB 1.046 30.524 29.460 0.030 0.000 1.349 212 W HN 0.424 nan 8.180 nan 0.000 0.536 213 G N 2.559 111.502 108.800 0.238 0.000 2.611 213 G HA2 0.465 4.425 3.960 0.000 0.000 0.273 213 G HA3 0.465 4.425 3.960 0.000 0.000 0.273 213 G C -2.349 172.637 174.900 0.143 0.000 1.305 213 G CA -1.031 44.156 45.100 0.145 0.000 1.010 213 G HN 0.220 nan 8.290 nan 0.000 0.509 214 P HA 0.199 nan 4.420 nan 0.000 0.274 214 P C -0.059 177.245 177.300 0.006 0.000 1.246 214 P CA -0.463 62.663 63.100 0.043 0.000 0.795 214 P CB 0.760 32.469 31.700 0.015 0.000 1.006 215 V N 1.650 121.558 119.914 -0.010 0.000 2.540 215 V HA 0.005 4.126 4.120 0.000 0.000 0.297 215 V C 0.594 176.585 176.094 -0.172 0.000 1.024 215 V CA 0.251 62.505 62.300 -0.078 0.000 1.105 215 V CB 0.476 32.277 31.823 -0.037 0.000 0.938 215 V HN 0.206 nan 8.190 nan 0.000 0.482 216 V N 5.307 125.015 119.914 -0.344 0.000 2.384 216 V HA 0.328 4.448 4.120 0.000 0.000 0.287 216 V C 0.167 176.025 176.094 -0.392 0.000 1.020 216 V CA -0.837 61.216 62.300 -0.413 0.000 0.850 216 V CB 1.619 33.038 31.823 -0.673 0.000 0.987 216 V HN 0.815 nan 8.190 nan 0.000 0.436 217 E N 3.461 123.506 120.200 -0.259 0.000 2.324 217 E HA 0.146 4.496 4.350 0.000 0.000 0.271 217 E C -0.178 176.275 176.600 -0.244 0.000 1.028 217 E CA -0.044 56.203 56.400 -0.254 0.000 0.890 217 E CB 1.574 31.139 29.700 -0.226 0.000 1.004 217 E HN 0.585 nan 8.360 nan 0.000 0.431 218 D N 1.161 121.412 120.400 -0.247 0.000 2.490 218 D HA 0.043 4.684 4.640 0.000 0.000 0.244 218 D C 0.103 176.174 176.300 -0.382 0.000 0.979 218 D CA 0.678 54.527 54.000 -0.252 0.000 0.924 218 D CB 0.743 41.450 40.800 -0.154 0.000 1.075 218 D HN 0.114 nan 8.370 nan 0.000 0.488 219 V N 1.596 121.257 119.914 -0.421 0.000 2.409 219 V HA 0.427 4.548 4.120 0.000 0.000 0.290 219 V C -0.213 175.520 176.094 -0.603 0.000 1.017 219 V CA -0.565 61.394 62.300 -0.569 0.000 0.841 219 V CB 1.583 33.013 31.823 -0.655 0.000 1.003 219 V HN 0.184 nan 8.190 nan 0.000 0.426 220 T N 1.541 115.656 114.554 -0.731 0.000 2.906 220 T HA 0.825 5.176 4.350 0.000 0.000 0.295 220 T C -1.324 172.913 174.700 -0.772 0.000 1.061 220 T CA -0.668 60.975 62.100 -0.761 0.000 1.000 220 T CB 2.128 70.483 68.868 -0.855 0.000 1.103 220 T HN 0.267 nan 8.240 nan 0.000 0.486 221 Y N 1.202 121.417 120.300 -0.141 0.000 2.545 221 Y HA 0.537 5.087 4.550 0.001 0.000 0.348 221 Y C -1.836 174.189 175.900 0.208 0.000 1.002 221 Y CA -2.336 55.775 58.100 0.017 0.000 1.039 221 Y CB 2.428 40.872 38.460 -0.027 0.000 1.271 221 Y HN 0.459 nan 8.280 nan 0.000 0.467 222 P HA 0.052 nan 4.420 nan 0.000 0.249 222 P C -0.329 177.090 177.300 0.197 0.000 1.229 222 P CA 0.412 63.653 63.100 0.234 0.000 0.788 222 P CB 0.288 32.087 31.700 0.165 0.000 1.072 223 T N 0.527 115.211 114.554 0.217 0.000 2.744 223 T HA 0.109 4.459 4.350 0.000 0.000 0.291 223 T C 0.553 175.381 174.700 0.214 0.000 0.957 223 T CA -0.182 62.026 62.100 0.179 0.000 1.002 223 T CB 0.814 69.756 68.868 0.122 0.000 0.919 223 T HN -0.046 nan 8.240 nan 0.000 0.468 224 Y N 4.002 124.365 120.300 0.105 0.000 2.151 224 Y HA -0.244 4.307 4.550 0.000 0.000 0.284 224 Y C 2.617 178.609 175.900 0.153 0.000 1.166 224 Y CA 2.299 60.463 58.100 0.107 0.000 1.163 224 Y CB -0.485 38.006 38.460 0.052 0.000 0.974 224 Y HN 0.721 nan 8.280 nan 0.000 0.511 225 T N -2.208 112.439 114.554 0.156 0.000 3.113 225 T HA -0.026 4.325 4.350 0.000 0.000 0.263 225 T C 0.271 175.030 174.700 0.099 0.000 1.143 225 T CA 0.374 62.555 62.100 0.135 0.000 1.090 225 T CB -0.572 68.533 68.868 0.396 0.000 0.922 225 T HN 0.105 nan 8.240 nan 0.000 0.521 226 D N 2.330 122.766 120.400 0.061 0.000 2.424 226 D HA 0.269 4.909 4.640 0.000 0.000 0.244 226 D C 0.265 176.620 176.300 0.091 0.000 1.134 226 D CA 0.175 54.199 54.000 0.040 0.000 0.881 226 D CB 0.572 41.436 40.800 0.106 0.000 1.191 226 D HN 0.350 nan 8.370 nan 0.000 0.445 227 R N 2.460 123.039 120.500 0.133 0.000 2.639 227 R HA 0.230 4.570 4.340 0.000 0.000 0.273 227 R C -2.409 174.032 176.300 0.235 0.000 1.732 227 R CA -1.362 54.844 56.100 0.178 0.000 1.586 227 R CB 1.750 32.183 30.300 0.222 0.000 1.263 227 R HN 0.310 nan 8.270 nan 0.000 0.615 228 P HA 0.138 nan 4.420 nan 0.000 0.268 228 P C -0.104 177.302 177.300 0.176 0.000 1.205 228 P CA 0.240 63.470 63.100 0.218 0.000 0.771 228 P CB 1.587 33.319 31.700 0.054 0.000 0.858 229 G N 1.456 110.387 108.800 0.219 0.000 2.623 229 G HA2 0.511 4.471 3.960 0.000 0.000 0.290 229 G HA3 0.511 4.471 3.960 0.000 0.000 0.290 229 G C -0.826 174.144 174.900 0.117 0.000 1.437 229 G CA -1.017 44.171 45.100 0.146 0.000 0.798 229 G HN 0.441 nan 8.290 nan 0.000 0.488 230 M N -0.209 119.431 119.600 0.067 0.000 2.752 230 M HA -0.107 4.373 4.480 0.000 0.000 0.186 230 M C -2.629 173.619 176.300 -0.086 0.000 1.019 230 M CA 0.032 55.344 55.300 0.020 0.000 0.653 230 M CB -1.736 30.854 32.600 -0.017 0.000 1.267 230 M HN 0.380 nan 8.290 nan 0.000 0.816 231 P HA 0.498 nan 4.420 nan 0.000 0.281 231 P C -0.498 176.409 177.300 -0.655 0.000 1.252 231 P CA -0.203 62.591 63.100 -0.509 0.000 0.778 231 P CB 1.561 32.958 31.700 -0.505 0.000 0.895 232 V N 4.079 123.444 119.914 -0.915 0.000 2.760 232 V HA 0.389 4.509 4.120 0.000 0.000 0.309 232 V C 0.006 175.384 176.094 -1.193 0.000 1.077 232 V CA -0.724 60.798 62.300 -1.297 0.000 0.910 232 V CB 2.564 33.816 31.823 -0.951 0.000 1.008 232 V HN 0.281 nan 8.190 nan 0.000 0.424 233 V N 2.547 121.599 119.914 -1.437 0.000 2.735 233 V HA 0.762 4.882 4.120 0.000 0.000 0.310 233 V C -0.215 175.820 176.094 -0.098 0.000 1.061 233 V CA -0.423 61.548 62.300 -0.549 0.000 0.913 233 V CB 2.236 33.804 31.823 -0.424 0.000 1.005 233 V HN 0.919 nan 8.190 nan 0.000 0.428 234 T N 3.286 117.930 114.554 0.150 0.000 2.916 234 T HA 0.412 4.762 4.350 0.000 0.000 0.298 234 T C -0.828 173.983 174.700 0.185 0.000 1.031 234 T CA -0.623 61.620 62.100 0.238 0.000 0.993 234 T CB 1.392 70.406 68.868 0.243 0.000 1.045 234 T HN 0.734 nan 8.240 nan 0.000 0.454 235 K N 4.798 125.247 120.400 0.081 0.000 2.276 235 K HA 0.522 4.843 4.320 0.000 0.000 0.283 235 K C -0.381 176.009 176.600 -0.349 0.000 1.044 235 K CA -0.536 55.596 56.287 -0.258 0.000 0.944 235 K CB 0.469 32.770 32.500 -0.332 0.000 1.012 235 K HN 0.540 nan 8.250 nan 0.000 0.472 236 L N 5.911 126.856 121.223 -0.464 0.000 2.387 236 L HA 0.344 4.684 4.340 0.000 0.000 0.266 236 L C -1.270 175.173 176.870 -0.712 0.000 1.059 236 L CA -2.095 52.344 54.840 -0.669 0.000 0.801 236 L CB 1.266 43.090 42.059 -0.391 0.000 1.223 236 L HN 0.643 nan 8.230 nan 0.000 0.456 237 P HA -0.093 nan 4.420 nan 0.000 0.230 237 P C 0.326 177.442 177.300 -0.305 0.000 1.158 237 P CA 0.904 63.641 63.100 -0.604 0.000 0.769 237 P CB -0.013 31.355 31.700 -0.554 0.000 0.807 238 N N -0.619 117.927 118.700 -0.257 0.000 2.314 238 N HA 0.089 4.830 4.740 0.000 0.000 0.200 238 N C 1.315 176.745 175.510 -0.134 0.000 1.135 238 N CA 0.450 53.411 53.050 -0.148 0.000 0.835 238 N CB -0.764 37.664 38.487 -0.099 0.000 0.989 238 N HN 0.170 nan 8.380 nan 0.000 0.478 239 G N -0.434 108.245 108.800 -0.202 0.000 2.199 239 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 239 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 239 G C -0.204 174.588 174.900 -0.181 0.000 0.982 239 G CA 0.106 45.096 45.100 -0.185 0.000 0.632 239 G HN 0.498 nan 8.290 nan 0.000 0.529 240 Q N -0.507 119.209 119.800 -0.140 0.000 2.394 240 Q HA 0.510 4.850 4.340 0.000 0.000 0.248 240 Q C -0.602 175.310 176.000 -0.147 0.000 0.992 240 Q CA -0.026 55.756 55.803 -0.035 0.000 0.888 240 Q CB 0.610 29.363 28.738 0.025 0.000 1.257 240 Q HN 0.466 nan 8.270 nan 0.000 0.462 241 Y N 0.732 121.074 120.300 0.069 0.000 2.341 241 Y HA 0.281 4.831 4.550 0.000 0.000 0.337 241 Y C -0.602 175.396 175.900 0.163 0.000 1.014 241 Y CA -0.764 57.398 58.100 0.103 0.000 1.111 241 Y CB 0.882 39.397 38.460 0.091 0.000 1.194 241 Y HN 0.515 nan 8.280 nan 0.000 0.462 242 F N 5.355 125.392 119.950 0.144 0.000 2.350 242 F HA 0.312 4.839 4.527 0.000 0.000 0.365 242 F C -1.168 174.697 175.800 0.109 0.000 1.122 242 F CA -1.064 57.004 58.000 0.114 0.000 1.139 242 F CB 0.102 39.121 39.000 0.030 0.000 1.220 242 F HN 0.483 nan 8.300 nan 0.000 0.499 243 Y N 7.195 127.321 120.300 -0.291 0.000 2.369 243 Y HA 0.588 5.138 4.550 0.000 0.000 0.337 243 Y C -1.381 174.335 175.900 -0.307 0.000 0.961 243 Y CA -0.730 57.197 58.100 -0.289 0.000 1.186 243 Y CB 1.054 39.386 38.460 -0.212 0.000 1.139 243 Y HN 0.444 nan 8.280 nan 0.000 0.494 244 V N 8.532 128.195 119.914 -0.419 0.000 2.667 244 V HA 0.668 4.789 4.120 0.000 0.000 0.308 244 V C -1.530 174.476 176.094 -0.146 0.000 1.048 244 V CA -0.582 61.566 62.300 -0.253 0.000 0.928 244 V CB 1.667 33.373 31.823 -0.196 0.000 1.004 244 V HN 0.794 nan 8.190 nan 0.000 0.444 245 Y N 1.965 122.178 120.300 -0.146 0.000 2.656 245 Y HA 0.654 5.205 4.550 0.000 0.000 0.334 245 Y C -0.708 175.220 175.900 0.047 0.000 1.179 245 Y CA -1.299 56.745 58.100 -0.093 0.000 1.050 245 Y CB 1.015 39.446 38.460 -0.048 0.000 1.308 245 Y HN 0.732 nan 8.280 nan 0.000 0.456 246 E N 1.497 121.822 120.200 0.209 0.000 2.283 246 E HA 0.201 4.551 4.350 0.000 0.000 0.278 246 E C -1.693 175.156 176.600 0.414 0.000 1.027 246 E CA -0.805 55.738 56.400 0.239 0.000 0.843 246 E CB 1.590 31.429 29.700 0.232 0.000 1.062 246 E HN 0.672 nan 8.360 nan 0.000 0.401 247 Y N 2.937 123.322 120.300 0.142 0.000 2.721 247 Y HA 0.389 4.939 4.550 0.001 0.000 0.328 247 Y C -0.158 175.652 175.900 -0.150 0.000 1.003 247 Y CA -1.683 56.417 58.100 0.001 0.000 1.275 247 Y CB 0.686 38.921 38.460 -0.375 0.000 1.097 247 Y HN 0.722 nan 8.280 nan 0.000 0.514 248 G N 2.993 111.835 108.800 0.070 0.000 2.361 248 G HA2 0.413 4.373 3.960 0.000 0.000 0.260 248 G HA3 0.413 4.373 3.960 0.000 0.000 0.260 248 G C -0.594 173.695 174.900 -1.017 0.000 1.261 248 G CA 0.069 44.759 45.100 -0.683 0.000 0.897 248 G HN 0.622 nan 8.290 nan 0.000 0.499 249 S N 0.956 115.504 115.700 -1.920 0.000 2.578 249 S HA 0.407 4.877 4.470 0.000 0.000 0.272 249 S C 0.123 173.674 174.600 -1.747 0.000 1.145 249 S CA -0.642 56.470 58.200 -1.813 0.000 0.835 249 S CB 0.543 62.300 63.200 -2.404 0.000 1.104 249 S HN 0.327 nan 8.310 nan 0.000 0.458 250 F N 1.742 121.219 119.950 -0.788 0.000 2.558 250 F HA 0.325 4.852 4.527 0.000 0.000 0.298 250 F C 0.855 176.499 175.800 -0.261 0.000 1.119 250 F CA 0.153 57.946 58.000 -0.346 0.000 1.451 250 F CB -0.347 38.600 39.000 -0.089 0.000 1.091 250 F HN 0.631 nan 8.300 nan 0.000 0.563 251 F N 0.565 120.416 119.950 -0.165 0.000 3.079 251 F HA -0.192 4.335 4.527 0.000 0.000 0.274 251 F C 1.490 177.262 175.800 -0.046 0.000 0.940 251 F CA 0.607 58.511 58.000 -0.160 0.000 0.932 251 F CB -1.803 37.063 39.000 -0.223 0.000 0.891 251 F HN 0.217 nan 8.300 nan 0.000 0.722 252 G N -0.998 107.855 108.800 0.088 0.000 2.162 252 G HA2 -0.236 3.725 3.960 0.000 0.000 0.260 252 G HA3 -0.236 3.725 3.960 0.000 0.000 0.260 252 G C 0.438 175.370 174.900 0.053 0.000 0.976 252 G CA 0.961 46.099 45.100 0.063 0.000 0.655 252 G HN 1.163 nan 8.290 nan 0.000 0.533 253 T N -3.353 111.260 114.554 0.099 0.000 2.876 253 T HA 0.711 5.061 4.350 0.000 0.000 0.277 253 T C 0.697 175.431 174.700 0.056 0.000 0.997 253 T CA 0.217 62.363 62.100 0.077 0.000 0.966 253 T CB 1.634 70.565 68.868 0.105 0.000 1.312 253 T HN -0.121 nan 8.240 nan 0.000 0.598 254 E N 0.094 120.326 120.200 0.053 0.000 2.479 254 E HA 0.252 4.602 4.350 0.000 0.000 0.193 254 E C -0.187 176.546 176.600 0.221 0.000 1.049 254 E CA 0.193 56.602 56.400 0.016 0.000 0.870 254 E CB 0.220 29.914 29.700 -0.011 0.000 0.944 254 E HN 0.674 nan 8.360 nan 0.000 0.492 255 T N 0.355 115.110 114.554 0.335 0.000 2.792 255 T HA 0.283 4.633 4.350 0.000 0.000 0.280 255 T C -0.912 173.959 174.700 0.285 0.000 0.990 255 T CA -0.593 61.691 62.100 0.306 0.000 0.960 255 T CB 0.834 69.792 68.868 0.150 0.000 0.939 255 T HN -0.033 nan 8.240 nan 0.000 0.439 256 Y N 2.932 123.200 120.300 -0.054 0.000 2.304 256 Y HA 0.509 5.059 4.550 0.001 0.000 0.327 256 Y C 0.697 176.422 175.900 -0.292 0.000 1.209 256 Y CA 0.211 58.015 58.100 -0.493 0.000 1.299 256 Y CB 0.772 38.779 38.460 -0.755 0.000 1.249 256 Y HN 0.792 nan 8.280 nan 0.000 0.519 257 S N 2.709 118.044 115.700 -0.608 0.000 2.638 257 S HA 0.577 5.047 4.470 0.000 0.000 0.274 257 S C -1.354 172.916 174.600 -0.550 0.000 1.157 257 S CA -0.876 57.139 58.200 -0.308 0.000 0.826 257 S CB 1.141 64.287 63.200 -0.090 0.000 1.139 257 S HN 0.430 nan 8.310 nan 0.000 0.474 258 F N 1.709 121.624 119.950 -0.058 0.000 2.597 258 F HA 0.420 4.947 4.527 0.000 0.000 0.336 258 F C -2.411 173.393 175.800 0.006 0.000 1.432 258 F CA -1.821 56.169 58.000 -0.017 0.000 1.120 258 F CB 1.140 40.160 39.000 0.033 0.000 1.253 258 F HN 0.298 nan 8.300 nan 0.000 0.546 259 P HA 0.013 nan 4.420 nan 0.000 0.269 259 P C -0.129 177.250 177.300 0.131 0.000 1.209 259 P CA 0.092 63.233 63.100 0.068 0.000 0.776 259 P CB 1.389 33.097 31.700 0.014 0.000 0.876 260 L N 2.766 123.972 121.223 -0.028 0.000 2.380 260 L HA 0.239 4.580 4.340 0.000 0.000 0.273 260 L C 0.212 177.001 176.870 -0.135 0.000 1.138 260 L CA 0.035 54.824 54.840 -0.086 0.000 0.832 260 L CB -0.356 41.584 42.059 -0.199 0.000 1.124 260 L HN 0.386 nan 8.230 nan 0.000 0.454 261 Y N 2.001 122.022 120.300 -0.465 0.000 2.570 261 Y HA 0.553 5.104 4.550 0.000 0.000 0.345 261 Y C -0.310 175.241 175.900 -0.583 0.000 1.014 261 Y CA -0.904 56.834 58.100 -0.604 0.000 1.063 261 Y CB 2.015 40.001 38.460 -0.791 0.000 1.272 261 Y HN 0.402 nan 8.280 nan 0.000 0.477 262 Y N -1.437 118.695 120.300 -0.281 0.000 2.581 262 Y HA 0.886 5.436 4.550 0.000 0.000 0.345 262 Y C -1.171 174.734 175.900 0.008 0.000 1.036 262 Y CA -1.755 56.195 58.100 -0.250 0.000 1.042 262 Y CB 1.555 39.610 38.460 -0.674 0.000 1.289 262 Y HN 0.445 nan 8.280 nan 0.000 0.471 263 R N 1.574 122.228 120.500 0.256 0.000 2.750 263 R HA 0.740 5.080 4.340 0.000 0.000 0.281 263 R C -1.794 174.597 176.300 0.151 0.000 0.972 263 R CA -0.971 55.231 56.100 0.171 0.000 0.912 263 R CB 2.474 32.817 30.300 0.072 0.000 1.187 263 R HN 0.723 nan 8.270 nan 0.000 0.464 264 L N 0.970 122.286 121.223 0.155 0.000 2.333 264 L HA 0.561 4.901 4.340 0.000 0.000 0.280 264 L C -0.444 176.498 176.870 0.120 0.000 1.004 264 L CA -0.391 54.554 54.840 0.175 0.000 0.820 264 L CB 2.123 44.315 42.059 0.223 0.000 1.247 264 L HN 0.540 nan 8.230 nan 0.000 0.416 265 S N 0.466 116.252 115.700 0.143 0.000 2.533 265 S HA 0.360 4.830 4.470 0.000 0.000 0.271 265 S C 0.164 174.888 174.600 0.207 0.000 1.143 265 S CA -0.477 57.794 58.200 0.117 0.000 0.891 265 S CB 1.955 65.183 63.200 0.046 0.000 1.105 265 S HN 0.504 nan 8.310 nan 0.000 0.468 266 S N 2.019 117.819 115.700 0.168 0.000 2.593 266 S HA 0.163 4.633 4.470 0.000 0.000 0.217 266 S C -0.183 174.558 174.600 0.235 0.000 0.966 266 S CA -0.001 58.334 58.200 0.225 0.000 0.914 266 S CB -0.110 63.163 63.200 0.122 0.000 0.776 266 S HN 0.685 nan 8.310 nan 0.000 0.523 267 D N 1.632 122.101 120.400 0.115 0.000 2.453 267 D HA 0.252 4.892 4.640 0.000 0.000 0.238 267 D C -1.967 174.248 176.300 -0.142 0.000 1.088 267 D CA -2.248 51.752 54.000 0.001 0.000 0.854 267 D CB 1.739 42.539 40.800 0.000 0.000 1.076 267 D HN -0.013 nan 8.370 nan 0.000 0.533 268 P HA -0.025 nan 4.420 nan 0.000 0.237 268 P C 0.438 177.584 177.300 -0.256 0.000 1.178 268 P CA 0.610 63.397 63.100 -0.521 0.000 0.766 268 P CB 0.533 31.642 31.700 -0.986 0.000 0.876 269 E N -0.836 119.227 120.200 -0.229 0.000 2.479 269 E HA 0.033 4.384 4.350 0.000 0.000 0.193 269 E C 0.404 176.995 176.600 -0.015 0.000 1.049 269 E CA -0.050 56.215 56.400 -0.225 0.000 0.870 269 E CB -0.022 29.615 29.700 -0.106 0.000 0.944 269 E HN 0.072 nan 8.360 nan 0.000 0.492 270 N N 1.069 119.741 118.700 -0.047 0.000 2.682 270 N HA 0.107 4.847 4.740 0.000 0.000 0.252 270 N C -0.017 175.443 175.510 -0.083 0.000 1.081 270 N CA -0.097 52.935 53.050 -0.030 0.000 0.844 270 N CB 0.488 38.961 38.487 -0.023 0.000 1.167 270 N HN -0.084 nan 8.380 nan 0.000 0.523 271 I N 1.092 121.583 120.570 -0.131 0.000 3.616 271 I HA 0.155 4.325 4.170 0.000 0.000 0.296 271 I C 1.982 177.944 176.117 -0.260 0.000 1.226 271 I CA 0.385 61.515 61.300 -0.283 0.000 1.394 271 I CB -1.112 36.553 38.000 -0.557 0.000 1.171 271 I HN 0.458 nan 8.210 nan 0.000 0.442 272 A N 1.389 124.087 122.820 -0.204 0.000 2.019 272 A HA -0.153 4.168 4.320 0.000 0.000 0.219 272 A C 2.342 179.835 177.584 -0.152 0.000 1.164 272 A CA 1.962 53.875 52.037 -0.207 0.000 0.644 272 A CB -0.596 18.297 19.000 -0.178 0.000 0.805 272 A HN 0.515 nan 8.150 nan 0.000 0.449 273 S N -0.752 114.884 115.700 -0.106 0.000 2.562 273 S HA 0.481 4.952 4.470 0.000 0.000 0.221 273 S C 0.811 175.379 174.600 -0.053 0.000 0.975 273 S CA 0.322 58.482 58.200 -0.067 0.000 0.918 273 S CB -0.415 62.759 63.200 -0.043 0.000 0.772 273 S HN 0.830 nan 8.310 nan 0.000 0.531 274 A N 3.661 126.440 122.820 -0.068 0.000 2.289 274 A HA 0.646 4.966 4.320 0.000 0.000 0.298 274 A C -2.333 175.240 177.584 -0.019 0.000 1.208 274 A CA -1.930 50.088 52.037 -0.032 0.000 0.845 274 A CB 0.218 19.198 19.000 -0.033 0.000 1.125 274 A HN 0.352 nan 8.150 nan 0.000 0.517 275 P HA 0.207 nan 4.420 nan 0.000 0.271 275 P C 0.417 177.773 177.300 0.093 0.000 1.218 275 P CA 0.194 63.325 63.100 0.052 0.000 0.780 275 P CB 0.881 32.615 31.700 0.057 0.000 0.901 276 G N 1.848 110.755 108.800 0.178 0.000 2.442 276 G HA2 0.243 4.203 3.960 0.000 0.000 0.249 276 G HA3 0.243 4.203 3.960 0.000 0.000 0.249 276 G C -0.718 174.290 174.900 0.181 0.000 1.263 276 G CA -0.245 45.031 45.100 0.294 0.000 0.846 276 G HN 0.603 nan 8.290 nan 0.000 0.555 277 Q N 0.809 120.573 119.800 -0.060 0.000 2.325 277 Q HA 0.321 4.661 4.340 0.000 0.000 0.270 277 Q C 0.028 175.509 176.000 -0.865 0.000 1.020 277 Q CA -0.853 54.702 55.803 -0.414 0.000 0.785 277 Q CB 1.467 29.866 28.738 -0.566 0.000 1.259 277 Q HN 0.644 nan 8.270 nan 0.000 0.452 278 R N 3.992 123.885 120.500 -1.013 0.000 2.442 278 R HA 0.183 4.523 4.340 0.000 0.000 0.291 278 R C -0.657 175.210 176.300 -0.721 0.000 1.069 278 R CA -0.186 55.121 56.100 -1.323 0.000 1.022 278 R CB 0.471 30.135 30.300 -1.060 0.000 0.976 278 R HN 0.715 nan 8.270 nan 0.000 0.443 279 L N 5.756 126.623 121.223 -0.593 0.000 2.418 279 L HA 0.194 4.534 4.340 0.000 0.000 0.274 279 L C -1.063 175.627 176.870 -0.300 0.000 1.135 279 L CA -0.342 54.289 54.840 -0.349 0.000 0.870 279 L CB 0.866 42.645 42.059 -0.467 0.000 1.154 279 L HN 0.402 nan 8.230 nan 0.000 0.462 280 V N 5.946 125.815 119.914 -0.075 0.000 2.459 280 V HA 0.380 4.500 4.120 0.000 0.000 0.295 280 V C -0.103 176.063 176.094 0.120 0.000 1.029 280 V CA -0.650 61.635 62.300 -0.025 0.000 0.874 280 V CB 1.829 33.652 31.823 0.001 0.000 0.985 280 V HN 0.482 nan 8.190 nan 0.000 0.438 281 V N 3.920 123.863 119.914 0.048 0.000 2.427 281 V HA 0.244 4.364 4.120 0.000 0.000 0.286 281 V C 1.318 177.488 176.094 0.128 0.000 1.034 281 V CA 0.286 62.676 62.300 0.150 0.000 0.893 281 V CB 1.733 33.617 31.823 0.102 0.000 0.982 281 V HN 1.061 nan 8.190 nan 0.000 0.452 282 S N 2.365 118.157 115.700 0.153 0.000 2.442 282 S HA -0.148 4.323 4.470 0.000 0.000 0.236 282 S C 1.814 176.458 174.600 0.074 0.000 1.007 282 S CA 1.225 59.483 58.200 0.096 0.000 0.965 282 S CB -0.360 62.891 63.200 0.085 0.000 0.773 282 S HN 0.975 nan 8.310 nan 0.000 0.504 283 S N 0.425 116.180 115.700 0.092 0.000 2.489 283 S HA 0.391 4.862 4.470 0.000 0.000 0.228 283 S C 1.769 176.400 174.600 0.051 0.000 0.995 283 S CA 0.646 58.888 58.200 0.071 0.000 0.934 283 S CB -0.707 62.548 63.200 0.091 0.000 0.771 283 S HN 1.463 nan 8.310 nan 0.000 0.522 284 G N 0.420 109.247 108.800 0.044 0.000 2.195 284 G HA2 -0.240 3.721 3.960 0.000 0.000 0.246 284 G HA3 -0.240 3.721 3.960 0.000 0.000 0.246 284 G C 0.227 175.131 174.900 0.007 0.000 0.984 284 G CA 0.128 45.237 45.100 0.015 0.000 0.633 284 G HN 0.623 nan 8.290 nan 0.000 0.525 285 T N 1.545 116.124 114.554 0.041 0.000 2.946 285 T HA 0.380 4.730 4.350 0.000 0.000 0.311 285 T C 0.427 175.091 174.700 -0.061 0.000 1.063 285 T CA 0.679 62.800 62.100 0.034 0.000 1.139 285 T CB 0.825 69.786 68.868 0.156 0.000 0.994 285 T HN 0.396 nan 8.240 nan 0.000 0.547 286 Q N 3.537 123.284 119.800 -0.088 0.000 2.508 286 Q HA 0.254 4.594 4.340 0.000 0.000 0.247 286 Q C -2.321 173.573 176.000 -0.176 0.000 1.047 286 Q CA -1.927 53.785 55.803 -0.151 0.000 0.783 286 Q CB 1.161 29.828 28.738 -0.117 0.000 1.172 286 Q HN 0.431 nan 8.270 nan 0.000 0.515 287 P HA 0.040 nan 4.420 nan 0.000 0.271 287 P C -0.532 176.675 177.300 -0.156 0.000 1.216 287 P CA 0.032 62.955 63.100 -0.296 0.000 0.776 287 P CB 1.029 32.322 31.700 -0.680 0.000 0.881 288 T N -1.765 112.758 114.554 -0.052 0.000 2.909 288 T HA 0.656 5.006 4.350 0.000 0.000 0.299 288 T C -0.789 173.937 174.700 0.042 0.000 1.073 288 T CA -0.688 61.428 62.100 0.026 0.000 0.999 288 T CB 0.733 69.649 68.868 0.081 0.000 1.098 288 T HN 0.399 nan 8.240 nan 0.000 0.477 289 S N 1.129 116.867 115.700 0.063 0.000 3.235 289 S HA 0.091 4.561 4.470 0.000 0.000 0.853 289 S C 0.318 174.898 174.600 -0.033 0.000 1.080 289 S CA 0.407 58.600 58.200 -0.012 0.000 1.163 289 S CB -1.423 61.749 63.200 -0.047 0.000 0.812 289 S HN 2.793 nan 8.310 nan 0.000 0.260 290 S N -0.866 114.782 115.700 -0.088 0.000 3.292 290 S HA -0.140 4.330 4.470 0.000 0.000 0.360 290 S C -1.468 173.067 174.600 -0.108 0.000 0.930 290 S CA 0.610 58.706 58.200 -0.175 0.000 1.317 290 S CB -1.308 61.653 63.200 -0.400 0.000 0.920 290 S HN 0.751 nan 8.310 nan 0.000 0.540 291 P HA 0.491 nan 4.420 nan 0.000 0.276 291 P C -0.621 176.688 177.300 0.015 0.000 1.252 291 P CA -0.388 62.699 63.100 -0.022 0.000 0.802 291 P CB 0.511 32.177 31.700 -0.057 0.000 1.035 292 Y N -0.130 120.161 120.300 -0.015 0.000 2.492 292 Y HA 0.572 5.123 4.550 0.000 0.000 0.346 292 Y C -1.050 174.896 175.900 0.076 0.000 0.997 292 Y CA -0.562 57.552 58.100 0.023 0.000 1.025 292 Y CB 2.141 40.622 38.460 0.036 0.000 1.263 292 Y HN 0.591 nan 8.280 nan 0.000 0.454 293 A N 3.914 126.780 122.820 0.077 0.000 2.449 293 A HA 0.861 5.181 4.320 0.000 0.000 0.302 293 A C -1.571 176.163 177.584 0.250 0.000 1.048 293 A CA -0.311 51.841 52.037 0.193 0.000 0.708 293 A CB 1.144 20.296 19.000 0.253 0.000 1.274 293 A HN 1.115 nan 8.150 nan 0.000 0.410 294 V N -2.272 117.792 119.914 0.251 0.000 3.181 294 V HA 0.938 5.058 4.120 0.000 0.000 0.308 294 V C -1.166 175.074 176.094 0.242 0.000 1.214 294 V CA -0.972 61.493 62.300 0.275 0.000 1.053 294 V CB 1.521 33.509 31.823 0.276 0.000 1.069 294 V HN 1.398 nan 8.190 nan 0.000 0.441 295 W N 0.685 122.022 121.300 0.062 0.000 2.998 295 W HA 0.765 5.426 4.660 0.000 0.000 0.335 295 W C -0.789 175.756 176.519 0.043 0.000 1.110 295 W CA -0.061 57.291 57.345 0.012 0.000 1.230 295 W CB 2.039 31.489 29.460 -0.017 0.000 1.405 295 W HN 1.021 nan 8.180 nan 0.000 0.493 296 T N 5.646 119.614 114.554 -0.976 0.000 2.887 296 T HA 0.424 4.774 4.350 0.000 0.000 0.288 296 T C -2.091 171.577 174.700 -1.721 0.000 1.021 296 T CA -2.188 59.328 62.100 -0.973 0.000 1.000 296 T CB 1.954 70.566 68.868 -0.427 0.000 1.034 296 T HN 0.294 nan 8.240 nan 0.000 0.467 297 P HA 0.025 nan 4.420 nan 0.000 0.222 297 P C -0.204 176.883 177.300 -0.356 0.000 1.147 297 P CA 0.645 63.361 63.100 -0.641 0.000 0.790 297 P CB -0.125 31.459 31.700 -0.195 0.000 0.780 298 Y N -0.270 119.793 120.300 -0.395 0.000 2.457 298 Y HA 0.349 4.900 4.550 0.001 0.000 0.341 298 Y C 2.181 177.937 175.900 -0.241 0.000 1.240 298 Y CA 1.704 59.647 58.100 -0.262 0.000 1.437 298 Y CB -0.143 38.168 38.460 -0.247 0.000 1.328 298 Y HN 0.112 nan 8.280 nan 0.000 0.588 299 G N -0.210 108.549 108.800 -0.068 0.000 2.213 299 G HA2 0.123 4.084 3.960 0.000 0.000 0.226 299 G HA3 0.123 4.084 3.960 0.000 0.000 0.226 299 G C 0.217 175.070 174.900 -0.079 0.000 0.992 299 G CA -0.133 44.927 45.100 -0.066 0.000 0.632 299 G HN 1.639 nan 8.290 nan 0.000 0.511 300 G N -1.144 107.602 108.800 -0.091 0.000 2.324 300 G HA2 0.520 4.480 3.960 0.000 0.000 0.293 300 G HA3 0.520 4.480 3.960 0.000 0.000 0.293 300 G C 0.135 175.010 174.900 -0.042 0.000 1.297 300 G CA 0.562 45.624 45.100 -0.064 0.000 0.853 300 G HN 0.637 nan 8.290 nan 0.000 0.535 301 E N -0.475 119.712 120.200 -0.021 0.000 2.204 301 E HA -0.106 4.244 4.350 0.000 0.000 0.195 301 E C 0.971 177.602 176.600 0.051 0.000 0.990 301 E CA 1.218 57.619 56.400 0.002 0.000 0.821 301 E CB -0.051 29.646 29.700 -0.005 0.000 0.750 301 E HN 0.321 nan 8.360 nan 0.000 0.477 302 N N 0.287 119.028 118.700 0.068 0.000 2.270 302 N HA 0.105 4.845 4.740 0.000 0.000 0.198 302 N C 0.501 176.216 175.510 0.341 0.000 1.117 302 N CA 0.774 53.913 53.050 0.148 0.000 0.845 302 N CB 0.825 39.355 38.487 0.071 0.000 0.980 302 N HN 0.298 nan 8.380 nan 0.000 0.486 303 G N 0.315 109.232 108.800 0.196 0.000 2.641 303 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 303 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 303 G C -0.687 174.182 174.900 -0.053 0.000 1.315 303 G CA -0.020 45.068 45.100 -0.020 0.000 0.907 303 G HN 0.235 nan 8.290 nan 0.000 0.572 304 T N 0.393 114.756 114.554 -0.318 0.000 2.928 304 T HA 0.569 4.920 4.350 0.000 0.000 0.296 304 T C 0.262 174.859 174.700 -0.171 0.000 1.000 304 T CA -0.372 61.608 62.100 -0.201 0.000 0.989 304 T CB 1.332 70.089 68.868 -0.186 0.000 1.005 304 T HN 0.663 nan 8.240 nan 0.000 0.442 305 I N 3.588 124.120 120.570 -0.064 0.000 2.428 305 I HA 0.435 4.606 4.170 0.000 0.000 0.289 305 I C -0.208 175.933 176.117 0.040 0.000 1.019 305 I CA -0.537 60.741 61.300 -0.036 0.000 1.351 305 I CB 0.725 38.564 38.000 -0.269 0.000 1.412 305 I HN 0.448 nan 8.210 nan 0.000 0.513 306 I N 6.524 127.161 120.570 0.111 0.000 2.436 306 I HA 0.451 4.621 4.170 0.000 0.000 0.289 306 I C -0.698 175.553 176.117 0.222 0.000 1.010 306 I CA -0.761 60.642 61.300 0.171 0.000 1.098 306 I CB 2.048 40.096 38.000 0.079 0.000 1.266 306 I HN 0.197 nan 8.210 nan 0.000 0.434 307 V N 4.384 124.465 119.914 0.280 0.000 2.604 307 V HA 0.472 4.593 4.120 0.000 0.000 0.305 307 V C -0.223 176.033 176.094 0.271 0.000 1.043 307 V CA -0.436 62.002 62.300 0.230 0.000 0.888 307 V CB 2.214 34.079 31.823 0.071 0.000 0.995 307 V HN 0.792 nan 8.190 nan 0.000 0.429 308 S N 2.562 118.400 115.700 0.229 0.000 2.568 308 S HA 0.805 5.275 4.470 0.000 0.000 0.302 308 S C -0.156 174.556 174.600 0.188 0.000 1.082 308 S CA -0.161 58.169 58.200 0.217 0.000 1.009 308 S CB 1.738 65.020 63.200 0.136 0.000 1.069 308 S HN 1.095 nan 8.310 nan 0.000 0.500 309 S N 2.048 117.870 115.700 0.204 0.000 2.739 309 S HA 0.657 5.128 4.470 0.000 0.000 0.306 309 S C 1.000 175.658 174.600 0.097 0.000 1.115 309 S CA -0.231 58.035 58.200 0.110 0.000 0.985 309 S CB 0.969 64.222 63.200 0.088 0.000 1.133 309 S HN 0.935 nan 8.310 nan 0.000 0.541 310 G N -0.529 108.309 108.800 0.063 0.000 2.813 310 G HA2 0.180 4.140 3.960 0.000 0.000 0.209 310 G HA3 0.180 4.140 3.960 0.000 0.000 0.209 310 G C 0.725 175.736 174.900 0.184 0.000 1.150 310 G CA 0.578 45.738 45.100 0.100 0.000 0.785 310 G HN 0.702 nan 8.290 nan 0.000 0.535 311 T N -0.215 114.418 114.554 0.130 0.000 3.038 311 T HA 0.165 4.515 4.350 0.000 0.000 0.244 311 T C 0.783 175.472 174.700 -0.020 0.000 1.016 311 T CA 0.206 62.345 62.100 0.066 0.000 1.098 311 T CB 0.321 69.210 68.868 0.034 0.000 0.954 311 T HN 0.141 nan 8.240 nan 0.000 0.469 312 Q N 0.384 120.236 119.800 0.086 0.000 2.230 312 Q HA 0.628 4.968 4.340 0.000 0.000 0.253 312 Q C 1.233 177.297 176.000 0.108 0.000 0.919 312 Q CA -0.081 55.778 55.803 0.092 0.000 0.908 312 Q CB 1.257 30.154 28.738 0.265 0.000 1.245 312 Q HN 0.280 nan 8.270 nan 0.000 0.437 313 G N 0.761 109.596 108.800 0.058 0.000 2.551 313 G HA2 -0.071 3.889 3.960 0.000 0.000 0.216 313 G HA3 -0.071 3.889 3.960 0.000 0.000 0.216 313 G C 0.406 175.292 174.900 -0.024 0.000 1.137 313 G CA 0.606 45.743 45.100 0.063 0.000 0.798 313 G HN 0.656 nan 8.290 nan 0.000 0.536 314 T N -0.845 113.651 114.554 -0.096 0.000 2.667 314 T HA 0.557 4.908 4.350 0.000 0.000 0.305 314 T C 0.124 174.581 174.700 -0.405 0.000 1.022 314 T CA -0.339 61.613 62.100 -0.246 0.000 0.995 314 T CB 1.268 69.953 68.868 -0.306 0.000 1.026 314 T HN -0.024 nan 8.240 nan 0.000 0.527 315 L N -0.248 120.662 121.223 -0.522 0.000 2.301 315 L HA 0.674 5.015 4.340 0.000 0.000 0.264 315 L C -1.077 175.299 176.870 -0.823 0.000 1.016 315 L CA -1.243 53.289 54.840 -0.514 0.000 0.821 315 L CB 1.746 43.700 42.059 -0.176 0.000 1.346 315 L HN 0.619 nan 8.230 nan 0.000 0.429 316 F N 2.174 122.197 119.950 0.121 0.000 2.507 316 F HA 0.597 5.124 4.527 0.000 0.000 0.328 316 F C 0.060 176.099 175.800 0.398 0.000 1.136 316 F CA -0.707 57.431 58.000 0.229 0.000 0.930 316 F CB 1.511 40.599 39.000 0.147 0.000 1.166 316 F HN 0.177 nan 8.300 nan 0.000 0.436 317 I N 0.348 121.185 120.570 0.446 0.000 2.846 317 I HA 0.694 4.864 4.170 0.000 0.000 0.307 317 I C -1.252 174.805 176.117 -0.100 0.000 1.053 317 I CA -0.697 60.730 61.300 0.212 0.000 1.050 317 I CB 2.490 40.514 38.000 0.040 0.000 1.239 317 I HN 0.536 nan 8.210 nan 0.000 0.439 318 N N 3.154 121.579 118.700 -0.458 0.000 2.519 318 N HA 0.278 5.019 4.740 0.000 0.000 0.291 318 N C -0.910 174.344 175.510 -0.427 0.000 1.107 318 N CA -0.508 52.073 53.050 -0.781 0.000 0.904 318 N CB 2.323 39.706 38.487 -1.839 0.000 1.500 318 N HN 0.760 nan 8.380 nan 0.000 0.510 319 K N 1.360 121.593 120.400 -0.277 0.000 2.410 319 K HA 0.291 4.611 4.320 0.000 0.000 0.200 319 K C 0.375 176.904 176.600 -0.119 0.000 1.023 319 K CA 0.022 56.218 56.287 -0.152 0.000 1.149 319 K CB 0.786 33.219 32.500 -0.111 0.000 0.859 319 K HN 0.450 nan 8.250 nan 0.000 0.514 320 A N 0.969 123.687 122.820 -0.170 0.000 2.705 320 A HA 0.280 4.600 4.320 0.000 0.000 0.294 320 A C 0.455 177.976 177.584 -0.104 0.000 1.039 320 A CA -0.405 51.565 52.037 -0.112 0.000 1.005 320 A CB -0.268 18.670 19.000 -0.104 0.000 1.192 320 A HN 0.384 nan 8.150 nan 0.000 0.513 321 L N -1.662 119.494 121.223 -0.111 0.000 4.040 321 L HA -0.328 4.012 4.340 0.000 0.000 0.410 321 L C 1.342 178.184 176.870 -0.046 0.000 1.187 321 L CA 0.766 55.561 54.840 -0.075 0.000 0.956 321 L CB -1.786 40.255 42.059 -0.030 0.000 2.022 321 L HN 1.250 nan 8.230 nan 0.000 0.897 322 G N -1.499 107.204 108.800 -0.161 0.000 2.176 322 G HA2 -0.209 3.751 3.960 0.000 0.000 0.232 322 G HA3 -0.209 3.751 3.960 0.000 0.000 0.232 322 G C 0.176 175.185 174.900 0.182 0.000 0.986 322 G CA 0.319 45.444 45.100 0.042 0.000 0.643 322 G HN 0.524 nan 8.290 nan 0.000 0.522 323 E N 0.241 120.463 120.200 0.037 0.000 2.392 323 E HA 0.452 4.802 4.350 0.000 0.000 0.259 323 E C 1.339 177.945 176.600 0.011 0.000 1.108 323 E CA 0.308 56.742 56.400 0.056 0.000 0.916 323 E CB 0.674 30.384 29.700 0.015 0.000 0.989 323 E HN 1.338 nan 8.360 nan 0.000 0.432 324 G N 1.852 110.683 108.800 0.053 0.000 2.547 324 G HA2 -0.320 3.640 3.960 0.000 0.000 0.271 324 G HA3 -0.320 3.640 3.960 0.000 0.000 0.271 324 G C -0.460 174.496 174.900 0.093 0.000 1.209 324 G CA 0.027 45.151 45.100 0.039 0.000 0.959 324 G HN 0.598 nan 8.290 nan 0.000 0.563 325 E N -0.902 119.338 120.200 0.067 0.000 2.235 325 E HA 0.539 4.889 4.350 0.000 0.000 0.265 325 E C -0.974 175.687 176.600 0.102 0.000 0.940 325 E CA -0.663 55.841 56.400 0.173 0.000 0.819 325 E CB 1.296 31.074 29.700 0.131 0.000 1.206 325 E HN 0.426 nan 8.360 nan 0.000 0.409 326 W N 0.596 121.943 121.300 0.079 0.000 2.449 326 W HA 0.285 4.945 4.660 0.001 0.000 0.331 326 W C -0.104 176.487 176.519 0.120 0.000 1.119 326 W CA -0.319 57.090 57.345 0.106 0.000 1.240 326 W CB 1.370 30.918 29.460 0.147 0.000 1.251 326 W HN 0.193 nan 8.180 nan 0.000 0.576 327 T N 2.401 117.117 114.554 0.269 0.000 2.744 327 T HA 0.150 4.501 4.350 0.000 0.000 0.291 327 T C -0.412 174.413 174.700 0.207 0.000 0.957 327 T CA -0.624 61.584 62.100 0.180 0.000 1.002 327 T CB 0.732 69.641 68.868 0.069 0.000 0.919 327 T HN 0.320 nan 8.240 nan 0.000 0.468 328 E N 3.700 124.008 120.200 0.180 0.000 2.259 328 E HA 0.426 4.776 4.350 0.000 0.000 0.281 328 E C -0.295 176.270 176.600 -0.060 0.000 1.037 328 E CA -0.532 55.882 56.400 0.024 0.000 0.854 328 E CB 0.419 30.184 29.700 0.108 0.000 1.051 328 E HN 0.655 nan 8.360 nan 0.000 0.409 329 I N 1.198 121.674 120.570 -0.156 0.000 2.892 329 I HA 0.650 4.820 4.170 0.000 0.000 0.306 329 I C -2.653 173.383 176.117 -0.134 0.000 1.078 329 I CA -3.172 58.063 61.300 -0.108 0.000 1.032 329 I CB 2.022 39.974 38.000 -0.080 0.000 1.229 329 I HN 0.311 nan 8.210 nan 0.000 0.435 330 P HA 0.170 nan 4.420 nan 0.000 0.272 330 P C -1.101 176.152 177.300 -0.079 0.000 1.240 330 P CA -0.341 62.713 63.100 -0.077 0.000 0.791 330 P CB 0.563 32.234 31.700 -0.048 0.000 0.978 331 C N 3.086 122.346 119.300 -0.066 0.000 2.701 331 C HA 0.473 4.934 4.460 0.000 0.000 0.336 331 C C -1.701 173.269 174.990 -0.033 0.000 1.123 331 C CA -1.525 57.462 59.018 -0.053 0.000 1.326 331 C CB 0.995 28.695 27.740 -0.066 0.000 1.833 331 C HN 0.570 nan 8.230 nan 0.000 0.473 332 P HA 0.088 nan 4.420 nan 0.000 0.245 332 P C -0.009 177.282 177.300 -0.016 0.000 1.206 332 P CA 0.658 63.748 63.100 -0.016 0.000 0.781 332 P CB 0.280 31.974 31.700 -0.011 0.000 0.994 333 E N 1.898 122.086 120.200 -0.020 0.000 2.283 333 E HA 0.096 4.446 4.350 0.000 0.000 0.278 333 E C 0.178 176.767 176.600 -0.019 0.000 1.027 333 E CA -0.700 55.684 56.400 -0.027 0.000 0.843 333 E CB 0.537 30.216 29.700 -0.034 0.000 1.062 333 E HN 0.218 nan 8.360 nan 0.000 0.401 334 E N 4.185 124.367 120.200 -0.031 0.000 2.438 334 E HA -0.068 4.282 4.350 0.000 0.000 0.261 334 E C 0.145 176.740 176.600 -0.008 0.000 1.103 334 E CA -0.470 55.921 56.400 -0.015 0.000 0.959 334 E CB 0.219 29.877 29.700 -0.071 0.000 0.958 334 E HN 0.685 nan 8.360 nan 0.000 0.447 335 H N 0.689 119.746 119.070 -0.022 0.000 2.771 335 H HA 0.471 5.027 4.556 0.000 0.000 0.364 335 H C -0.065 175.257 175.328 -0.009 0.000 1.133 335 H CA 0.181 56.224 56.048 -0.008 0.000 1.423 335 H CB 0.877 30.643 29.762 0.008 0.000 1.425 335 H HN 0.696 nan 8.280 nan 0.000 0.606 336 G N 1.150 109.883 108.800 -0.112 0.000 2.576 336 G HA2 0.258 4.218 3.960 0.000 0.000 0.290 336 G HA3 0.258 4.218 3.960 0.000 0.000 0.290 336 G C -2.051 172.868 174.900 0.032 0.000 1.442 336 G CA -0.989 44.025 45.100 -0.144 0.000 0.792 336 G HN 0.661 nan 8.290 nan 0.000 0.491 337 Y N 1.054 121.301 120.300 -0.089 0.000 2.544 337 Y HA 0.366 4.916 4.550 0.001 0.000 0.330 337 Y C 1.551 177.379 175.900 -0.120 0.000 1.136 337 Y CA 1.326 59.380 58.100 -0.077 0.000 1.417 337 Y CB 0.824 39.241 38.460 -0.072 0.000 1.229 337 Y HN 1.051 nan 8.280 nan 0.000 0.532 338 T N 4.949 119.157 114.554 -0.577 0.000 3.760 338 T HA -0.323 4.028 4.350 0.000 0.000 0.366 338 T C 0.437 174.965 174.700 -0.287 0.000 0.761 338 T CA 1.014 62.795 62.100 -0.532 0.000 1.887 338 T CB -1.200 67.086 68.868 -0.970 0.000 1.811 338 T HN 0.887 nan 8.240 nan 0.000 0.749 339 R N 0.516 120.924 120.500 -0.154 0.000 2.537 339 R HA 0.356 4.696 4.340 0.000 0.000 0.281 339 R C 0.413 176.613 176.300 -0.166 0.000 0.988 339 R CA 0.744 56.770 56.100 -0.123 0.000 1.077 339 R CB 0.050 30.315 30.300 -0.058 0.000 0.932 339 R HN 0.504 nan 8.270 nan 0.000 0.409 340 A N 5.889 128.541 122.820 -0.279 0.000 2.305 340 A HA 0.524 4.844 4.320 0.000 0.000 0.322 340 A C -0.666 176.636 177.584 -0.470 0.000 1.187 340 A CA -0.747 50.919 52.037 -0.618 0.000 0.825 340 A CB 0.832 19.528 19.000 -0.508 0.000 1.164 340 A HN 0.681 nan 8.150 nan 0.000 0.498 341 L N 1.498 122.357 121.223 -0.607 0.000 2.333 341 L HA 0.788 5.128 4.340 0.000 0.000 0.269 341 L C 0.206 177.038 176.870 -0.064 0.000 1.010 341 L CA -0.713 54.029 54.840 -0.163 0.000 0.818 341 L CB 1.964 44.064 42.059 0.069 0.000 1.306 341 L HN 0.878 nan 8.230 nan 0.000 0.430 342 R N 1.130 121.652 120.500 0.035 0.000 2.515 342 R HA 0.467 4.808 4.340 0.000 0.000 0.278 342 R C -1.836 174.521 176.300 0.095 0.000 1.107 342 R CA -0.557 55.607 56.100 0.107 0.000 0.945 342 R CB 2.159 32.518 30.300 0.098 0.000 1.219 342 R HN 0.391 nan 8.270 nan 0.000 0.434 343 V N 6.440 126.422 119.914 0.112 0.000 2.405 343 V HA 0.210 4.330 4.120 0.000 0.000 0.264 343 V C 0.674 176.816 176.094 0.080 0.000 1.048 343 V CA -0.340 61.999 62.300 0.064 0.000 0.966 343 V CB 0.773 32.620 31.823 0.041 0.000 1.015 343 V HN 0.632 nan 8.190 nan 0.000 0.477 344 L N 4.227 125.490 121.223 0.067 0.000 2.452 344 L HA 0.153 4.493 4.340 0.000 0.000 0.267 344 L C 1.799 178.707 176.870 0.064 0.000 1.188 344 L CA 0.120 55.003 54.840 0.072 0.000 0.821 344 L CB 0.983 43.076 42.059 0.056 0.000 1.102 344 L HN 0.823 nan 8.230 nan 0.000 0.470 345 S N -0.324 115.418 115.700 0.070 0.000 2.428 345 S HA -0.064 4.406 4.470 0.000 0.000 0.230 345 S C 0.578 175.218 174.600 0.066 0.000 1.014 345 S CA -0.001 58.244 58.200 0.075 0.000 0.957 345 S CB -0.245 63.002 63.200 0.079 0.000 0.784 345 S HN 0.621 nan 8.310 nan 0.000 0.499 346 E N 2.148 122.376 120.200 0.048 0.000 2.442 346 E HA 0.163 4.513 4.350 0.000 0.000 0.262 346 E C 0.003 176.656 176.600 0.087 0.000 1.004 346 E CA 0.597 57.023 56.400 0.044 0.000 0.928 346 E CB -0.070 29.601 29.700 -0.048 0.000 0.937 346 E HN 0.169 nan 8.360 nan 0.000 0.446 347 D N 1.866 122.321 120.400 0.091 0.000 2.837 347 D HA -0.186 4.455 4.640 0.000 0.000 0.230 347 D C 0.601 177.003 176.300 0.169 0.000 1.152 347 D CA 1.522 55.592 54.000 0.117 0.000 0.736 347 D CB -1.526 39.347 40.800 0.121 0.000 1.084 347 D HN 0.854 nan 8.370 nan 0.000 0.429 348 G N -1.220 107.664 108.800 0.139 0.000 2.221 348 G HA2 0.106 4.067 3.960 0.000 0.000 0.265 348 G HA3 0.106 4.067 3.960 0.000 0.000 0.265 348 G C 1.010 176.045 174.900 0.224 0.000 1.041 348 G CA 0.928 46.127 45.100 0.164 0.000 0.807 348 G HN 1.608 nan 8.290 nan 0.000 0.502 349 G N -1.222 107.642 108.800 0.107 0.000 2.141 349 G HA2 -0.198 3.762 3.960 0.000 0.000 0.195 349 G HA3 -0.198 3.762 3.960 0.000 0.000 0.195 349 G C 0.847 175.556 174.900 -0.318 0.000 1.012 349 G CA 1.037 46.133 45.100 -0.007 0.000 0.696 349 G HN 1.168 nan 8.290 nan 0.000 0.508 350 R N -1.102 119.052 120.500 -0.576 0.000 2.148 350 R HA 0.187 4.527 4.340 0.000 0.000 0.223 350 R C 0.175 175.877 176.300 -0.997 0.000 1.088 350 R CA 0.817 56.125 56.100 -1.320 0.000 0.985 350 R CB 0.004 29.627 30.300 -1.127 0.000 0.880 350 R HN 0.421 nan 8.270 nan 0.000 0.451 351 Y N -0.133 119.975 120.300 -0.319 0.000 2.393 351 Y HA 0.367 4.917 4.550 0.000 0.000 0.341 351 Y C -0.698 175.119 175.900 -0.139 0.000 0.988 351 Y CA -1.245 56.731 58.100 -0.207 0.000 1.078 351 Y CB 1.812 40.170 38.460 -0.171 0.000 1.203 351 Y HN -0.097 nan 8.280 nan 0.000 0.453 352 L N 3.652 124.894 121.223 0.032 0.000 2.305 352 L HA 0.648 4.988 4.340 0.000 0.000 0.284 352 L C -1.125 175.774 176.870 0.049 0.000 1.013 352 L CA -0.620 54.232 54.840 0.019 0.000 0.819 352 L CB 1.159 43.206 42.059 -0.021 0.000 1.227 352 L HN 0.455 nan 8.230 nan 0.000 0.417 353 V N 5.946 125.893 119.914 0.055 0.000 2.530 353 V HA 0.382 4.502 4.120 0.000 0.000 0.282 353 V C -0.311 175.790 176.094 0.012 0.000 1.048 353 V CA -0.332 62.000 62.300 0.054 0.000 0.997 353 V CB 1.550 33.422 31.823 0.081 0.000 0.987 353 V HN 0.543 nan 8.190 nan 0.000 0.477 354 V N 4.708 124.621 119.914 -0.002 0.000 2.409 354 V HA 0.458 4.578 4.120 0.000 0.000 0.290 354 V C -0.376 175.684 176.094 -0.056 0.000 1.017 354 V CA -0.718 61.561 62.300 -0.035 0.000 0.841 354 V CB 1.609 33.416 31.823 -0.026 0.000 1.003 354 V HN 0.888 nan 8.190 nan 0.000 0.426 355 N N 2.883 121.527 118.700 -0.094 0.000 2.448 355 N HA 0.448 5.188 4.740 0.000 0.000 0.279 355 N C -0.915 174.515 175.510 -0.134 0.000 1.025 355 N CA -0.009 52.969 53.050 -0.119 0.000 0.898 355 N CB 2.191 40.608 38.487 -0.117 0.000 1.303 355 N HN 0.593 nan 8.380 nan 0.000 0.495 356 S N 2.085 117.700 115.700 -0.141 0.000 2.593 356 S HA 0.800 5.271 4.470 0.000 0.000 0.297 356 S C 0.129 174.631 174.600 -0.163 0.000 1.112 356 S CA -0.350 57.768 58.200 -0.138 0.000 1.043 356 S CB 1.059 64.177 63.200 -0.138 0.000 1.054 356 S HN 0.665 nan 8.310 nan 0.000 0.516 357 A N 2.248 124.997 122.820 -0.120 0.000 2.571 357 A HA 0.702 5.022 4.320 0.000 0.000 0.274 357 A C 0.861 178.389 177.584 -0.094 0.000 1.196 357 A CA 0.339 52.298 52.037 -0.130 0.000 0.957 357 A CB -0.751 18.234 19.000 -0.025 0.000 1.150 357 A HN 1.859 nan 8.150 nan 0.000 0.539 358 G N -1.123 107.613 108.800 -0.107 0.000 2.483 358 G HA2 0.298 4.258 3.960 0.000 0.000 0.521 358 G HA3 0.298 4.258 3.960 0.000 0.000 0.521 358 G C -0.326 174.524 174.900 -0.084 0.000 1.278 358 G CA -0.060 44.971 45.100 -0.116 0.000 0.965 358 G HN 1.639 nan 8.290 nan 0.000 0.504 359 V N -1.800 118.051 119.914 -0.104 0.000 2.881 359 V HA 0.849 4.969 4.120 0.000 0.000 0.316 359 V C 1.031 177.053 176.094 -0.120 0.000 1.070 359 V CA -1.254 60.994 62.300 -0.086 0.000 0.976 359 V CB 1.546 33.315 31.823 -0.091 0.000 1.038 359 V HN 1.052 nan 8.190 nan 0.000 0.446 360 L N 3.189 124.290 121.223 -0.202 0.000 2.578 360 L HA 0.137 4.477 4.340 0.000 0.000 0.279 360 L C 0.881 177.639 176.870 -0.186 0.000 1.227 360 L CA 0.259 54.924 54.840 -0.291 0.000 0.900 360 L CB -0.052 41.768 42.059 -0.397 0.000 1.144 360 L HN 0.779 nan 8.230 nan 0.000 0.496 361 L N 2.441 123.552 121.223 -0.186 0.000 4.001 361 L HA -0.218 4.122 4.340 0.000 0.000 0.413 361 L C 0.983 177.784 176.870 -0.116 0.000 1.185 361 L CA 0.439 55.193 54.840 -0.144 0.000 0.963 361 L CB -1.982 40.011 42.059 -0.109 0.000 1.976 361 L HN 0.885 nan 8.230 nan 0.000 0.939 362 G N 0.185 108.911 108.800 -0.122 0.000 2.398 362 G HA2 0.297 4.257 3.960 0.000 0.000 0.246 362 G HA3 0.297 4.257 3.960 0.000 0.000 0.246 362 G C 0.846 175.694 174.900 -0.088 0.000 1.289 362 G CA -0.378 44.664 45.100 -0.097 0.000 0.869 362 G HN 0.290 nan 8.290 nan 0.000 0.543 363 E N 1.073 121.231 120.200 -0.069 0.000 2.442 363 E HA -0.020 4.330 4.350 0.000 0.000 0.195 363 E C 0.454 177.016 176.600 -0.064 0.000 1.030 363 E CA 0.350 56.715 56.400 -0.059 0.000 0.869 363 E CB 0.424 30.097 29.700 -0.044 0.000 0.857 363 E HN 0.522 nan 8.360 nan 0.000 0.505 364 N N 1.496 120.150 118.700 -0.077 0.000 2.598 364 N HA 0.087 4.827 4.740 0.000 0.000 0.295 364 N C -0.651 174.791 175.510 -0.114 0.000 1.729 364 N CA -0.180 52.816 53.050 -0.090 0.000 0.877 364 N CB 0.464 38.904 38.487 -0.078 0.000 1.405 364 N HN -0.050 nan 8.380 nan 0.000 0.491 365 N N 2.114 120.744 118.700 -0.117 0.000 2.482 365 N HA 0.236 4.976 4.740 0.000 0.000 0.260 365 N C 0.524 175.924 175.510 -0.184 0.000 1.236 365 N CA 0.329 53.297 53.050 -0.137 0.000 0.938 365 N CB 1.016 39.437 38.487 -0.111 0.000 1.128 365 N HN 0.369 nan 8.380 nan 0.000 0.448 366 R N -1.472 118.897 120.500 -0.218 0.000 2.781 366 R HA 0.637 4.977 4.340 0.000 0.000 0.269 366 R C -1.679 174.420 176.300 -0.335 0.000 1.025 366 R CA -0.974 54.946 56.100 -0.301 0.000 0.914 366 R CB 0.553 30.683 30.300 -0.284 0.000 1.236 366 R HN 0.098 nan 8.270 nan 0.000 0.465 367 V N 1.806 121.443 119.914 -0.461 0.000 2.370 367 V HA 0.495 4.616 4.120 0.000 0.000 0.279 367 V C -0.142 175.693 176.094 -0.431 0.000 1.029 367 V CA -0.303 61.676 62.300 -0.536 0.000 0.870 367 V CB 0.895 32.122 31.823 -0.994 0.000 0.984 367 V HN 0.929 nan 8.190 nan 0.000 0.451 368 S N 3.983 119.483 115.700 -0.332 0.000 2.661 368 S HA 0.896 5.366 4.470 0.000 0.000 0.285 368 S C -1.091 173.375 174.600 -0.224 0.000 1.138 368 S CA -0.836 57.209 58.200 -0.259 0.000 0.855 368 S CB 2.270 65.363 63.200 -0.179 0.000 1.136 368 S HN 0.805 nan 8.310 nan 0.000 0.484 369 V N 0.576 120.402 119.914 -0.146 0.000 2.932 369 V HA 0.773 4.894 4.120 0.000 0.000 0.307 369 V C -1.188 174.910 176.094 0.007 0.000 1.147 369 V CA -0.178 62.082 62.300 -0.066 0.000 0.951 369 V CB 2.201 34.006 31.823 -0.031 0.000 1.031 369 V HN 1.160 nan 8.190 nan 0.000 0.426 370 S N 3.606 119.313 115.700 0.012 0.000 2.600 370 S HA 0.858 5.328 4.470 0.000 0.000 0.300 370 S C -1.010 173.620 174.600 0.049 0.000 1.087 370 S CA -0.608 57.610 58.200 0.029 0.000 0.965 370 S CB 2.014 65.218 63.200 0.006 0.000 1.089 370 S HN 0.721 nan 8.310 nan 0.000 0.496 371 V N 2.784 122.732 119.914 0.057 0.000 2.531 371 V HA 0.486 4.606 4.120 0.000 0.000 0.301 371 V C -0.672 175.466 176.094 0.073 0.000 1.034 371 V CA -0.464 61.878 62.300 0.070 0.000 0.865 371 V CB 1.475 33.336 31.823 0.064 0.000 0.995 371 V HN 0.827 nan 8.190 nan 0.000 0.424 372 M N 3.243 122.884 119.600 0.069 0.000 2.436 372 M HA 0.479 4.960 4.480 0.000 0.000 0.331 372 M C -0.748 175.572 176.300 0.034 0.000 1.135 372 M CA -0.601 54.721 55.300 0.038 0.000 0.987 372 M CB 1.787 34.380 32.600 -0.013 0.000 1.687 372 M HN 0.525 nan 8.290 nan 0.000 0.445 373 D N 2.757 123.148 120.400 -0.016 0.000 2.411 373 D HA 0.230 4.871 4.640 0.000 0.000 0.225 373 D C 0.608 176.745 176.300 -0.270 0.000 1.156 373 D CA -0.059 53.821 54.000 -0.199 0.000 0.874 373 D CB 0.615 41.362 40.800 -0.087 0.000 1.034 373 D HN 0.598 nan 8.370 nan 0.000 0.502 374 L N 3.319 124.297 121.223 -0.408 0.000 2.275 374 L HA -0.083 4.257 4.340 0.000 0.000 0.215 374 L C 2.358 179.082 176.870 -0.243 0.000 1.119 374 L CA 0.616 55.264 54.840 -0.321 0.000 0.790 374 L CB -0.194 41.634 42.059 -0.384 0.000 0.919 374 L HN 0.377 nan 8.230 nan 0.000 0.443 375 K N 0.458 120.669 120.400 -0.315 0.000 2.147 375 K HA -0.253 4.067 4.320 0.000 0.000 0.205 375 K C 2.045 178.613 176.600 -0.053 0.000 1.049 375 K CA 1.689 57.932 56.287 -0.074 0.000 0.936 375 K CB 0.209 32.665 32.500 -0.074 0.000 0.722 375 K HN 0.133 nan 8.250 nan 0.000 0.446 376 E N -0.237 119.910 120.200 -0.088 0.000 2.162 376 E HA -0.072 4.278 4.350 0.000 0.000 0.193 376 E C 1.623 178.192 176.600 -0.051 0.000 0.953 376 E CA 0.939 57.306 56.400 -0.054 0.000 0.849 376 E CB 0.376 30.049 29.700 -0.046 0.000 0.810 376 E HN 0.173 nan 8.360 nan 0.000 0.470 377 V N -0.698 119.175 119.914 -0.068 0.000 3.406 377 V HA 0.272 4.392 4.120 0.000 0.000 0.263 377 V C 1.134 177.195 176.094 -0.054 0.000 1.172 377 V CA 0.084 62.350 62.300 -0.057 0.000 1.140 377 V CB -0.513 31.273 31.823 -0.061 0.000 0.784 377 V HN 0.021 nan 8.190 nan 0.000 0.467 378 L N 0.000 121.189 121.223 -0.056 0.000 2.949 378 L HA 0.000 4.340 4.340 0.000 0.000 0.249 378 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 378 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 378 L HN 0.000 nan 8.230 nan 0.000 0.502