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 2nyr_1_A DATA FIRST_RESID 36 DATA SEQUENCE PSSSMADFRK FFAKAKHIVI ISGAGVSAES GVPTFRGAGG YWRKWQAQDL DATA SEQUENCE ATPLAFAHNP SRVWEFYHYR REVMGSKEPN AGHRAIAECE TRLGKQGRRV DATA SEQUENCE VVITQNIDEL HRKAGTKNLL EIHGSLFKTR CTSCGVVAEN YKSPICPALS DATA SEQUENCE GKGAPEPGTQ DASIPVEKLP RCEEAGCGGL LRPHVVWFGE NLDPAILEEV DATA SEQUENCE DRELAHCDLC LVVGTSSVVY PAAMFAPQVA ARGVPVAEFN TEXXXXXXXX DATA SEQUENCE RFHFQGPCGT TLPEALA 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.200 177.300 -0.166 0.000 1.155 36 P CA 0.000 63.006 63.100 -0.157 0.000 0.800 36 P CB 0.000 31.629 31.700 -0.119 0.000 0.726 37 S N 0.660 116.212 115.700 -0.246 0.000 2.576 37 S HA 0.341 1.139 4.470 -6.120 0.000 0.276 37 S C 0.740 175.227 174.600 -0.189 0.000 1.339 37 S CA 0.203 58.300 58.200 -0.171 0.000 1.039 37 S CB 0.342 63.432 63.200 -0.183 0.000 0.902 37 S HN 0.347 nan 8.310 nan 0.000 0.516 38 S N 2.910 118.534 115.700 -0.126 0.000 2.574 38 S HA 0.181 0.979 4.470 -6.120 0.000 0.242 38 S C 0.152 174.846 174.600 0.157 0.000 0.982 38 S CA -0.416 57.651 58.200 -0.222 0.000 0.977 38 S CB 0.305 63.453 63.200 -0.087 0.000 0.814 38 S HN 0.614 nan 8.310 nan 0.000 0.464 39 S N 2.114 117.987 115.700 0.288 0.000 2.422 39 S HA 0.260 1.058 4.470 -6.120 0.000 0.283 39 S C 1.051 176.010 174.600 0.597 0.000 1.163 39 S CA -0.492 57.946 58.200 0.397 0.000 1.054 39 S CB 0.321 63.713 63.200 0.319 0.000 0.967 39 S HN 0.363 nan 8.310 nan 0.000 0.499 40 M N 6.541 126.417 119.600 0.461 0.000 2.132 40 M HA 0.089 0.897 4.480 -6.120 0.000 0.263 40 M C 1.970 178.394 176.300 0.207 0.000 1.065 40 M CA 2.102 57.531 55.300 0.214 0.000 1.122 40 M CB -1.023 31.572 32.600 -0.009 0.000 1.365 40 M HN 0.755 nan 8.290 nan 0.000 0.411 41 A N -0.180 122.746 122.820 0.177 0.000 1.902 41 A HA -0.177 0.471 4.320 -6.120 0.000 0.217 41 A C 1.884 179.549 177.584 0.134 0.000 1.181 41 A CA 2.131 54.242 52.037 0.124 0.000 0.623 41 A CB -1.044 18.013 19.000 0.096 0.000 0.818 41 A HN 0.560 nan 8.150 nan 0.000 0.443 42 D N -1.280 119.258 120.400 0.230 0.000 2.144 42 D HA -0.091 0.877 4.640 -6.120 0.000 0.200 42 D C 1.589 178.059 176.300 0.284 0.000 0.978 42 D CA 1.082 55.244 54.000 0.271 0.000 0.833 42 D CB -0.400 40.668 40.800 0.446 0.000 0.961 42 D HN 0.497 nan 8.370 nan 0.000 0.470 43 F N 2.217 122.184 119.950 0.029 0.000 2.113 43 F HA -0.108 0.747 4.527 -6.120 0.000 0.297 43 F C 2.052 177.853 175.800 0.002 0.000 1.103 43 F CA 1.161 58.970 58.000 -0.319 0.000 1.248 43 F CB 0.063 38.802 39.000 -0.435 0.000 0.999 43 F HN -0.243 nan 8.300 nan 0.000 0.475 44 R N 1.417 121.877 120.500 -0.067 0.000 2.200 44 R HA -0.161 0.507 4.340 -6.120 0.000 0.234 44 R C 2.105 178.369 176.300 -0.060 0.000 1.127 44 R CA 1.498 57.556 56.100 -0.070 0.000 0.989 44 R CB -0.820 29.510 30.300 0.050 0.000 0.869 44 R HN 0.551 nan 8.270 nan 0.000 0.459 45 K N -0.833 119.502 120.400 -0.109 0.000 2.116 45 K HA -0.017 0.631 4.320 -6.120 0.000 0.203 45 K C 1.713 178.197 176.600 -0.194 0.000 1.052 45 K CA 0.942 57.127 56.287 -0.169 0.000 0.952 45 K CB -0.303 32.053 32.500 -0.241 0.000 0.729 45 K HN -0.065 nan 8.250 nan 0.000 0.446 46 F N 1.014 120.922 119.950 -0.070 0.000 2.163 46 F HA 0.011 0.866 4.527 -6.120 0.000 0.297 46 F C 2.229 177.946 175.800 -0.138 0.000 1.094 46 F CA 0.552 58.511 58.000 -0.067 0.000 1.290 46 F CB -0.735 38.261 39.000 -0.006 0.000 1.017 46 F HN -0.029 nan 8.300 nan 0.000 0.483 47 F N 1.026 120.809 119.950 -0.278 0.000 2.161 47 F HA -0.176 0.679 4.527 -6.120 0.000 0.300 47 F C 2.287 177.998 175.800 -0.147 0.000 1.089 47 F CA 1.212 59.015 58.000 -0.328 0.000 1.282 47 F CB -0.710 37.923 39.000 -0.612 0.000 1.010 47 F HN -0.076 nan 8.300 nan 0.000 0.485 48 A N -0.095 122.606 122.820 -0.198 0.000 1.972 48 A HA -0.151 0.497 4.320 -6.120 0.000 0.219 48 A C 2.107 179.568 177.584 -0.205 0.000 1.169 48 A CA 1.584 53.485 52.037 -0.228 0.000 0.635 48 A CB -0.407 18.535 19.000 -0.097 0.000 0.810 48 A HN 0.323 nan 8.150 nan 0.000 0.446 49 K N -0.539 119.787 120.400 -0.123 0.000 2.354 49 K HA 0.317 0.965 4.320 -6.120 0.000 0.194 49 K C 0.663 177.236 176.600 -0.045 0.000 1.038 49 K CA 0.623 56.873 56.287 -0.062 0.000 1.052 49 K CB -0.229 32.270 32.500 -0.002 0.000 0.861 49 K HN 0.374 nan 8.250 nan 0.000 0.535 50 A N 1.907 124.686 122.820 -0.069 0.000 2.492 50 A HA 0.085 0.732 4.320 -6.120 0.000 0.254 50 A C 0.755 178.308 177.584 -0.051 0.000 1.091 50 A CA 0.190 52.212 52.037 -0.025 0.000 0.768 50 A CB 0.225 19.227 19.000 0.002 0.000 1.028 50 A HN 0.141 nan 8.150 nan 0.000 0.498 51 K N 0.270 120.678 120.400 0.013 0.000 2.334 51 K HA 0.065 0.712 4.320 -6.120 0.000 0.195 51 K C 0.226 176.863 176.600 0.063 0.000 1.045 51 K CA 0.730 57.025 56.287 0.012 0.000 1.004 51 K CB 0.317 32.832 32.500 0.026 0.000 0.837 51 K HN 0.874 nan 8.250 nan 0.000 0.510 52 H N 0.323 119.393 119.070 -0.001 0.000 3.036 52 H HA 0.332 1.215 4.556 -6.121 0.000 0.295 52 H C -1.371 173.976 175.328 0.031 0.000 1.124 52 H CA -0.592 55.464 56.048 0.013 0.000 1.507 52 H CB 0.474 30.254 29.762 0.030 0.000 1.591 52 H HN -0.086 nan 8.280 nan 0.000 0.510 53 I N 5.585 126.321 120.570 0.276 0.000 2.336 53 I HA 0.199 0.697 4.170 -6.120 0.000 0.292 53 I C -0.343 175.895 176.117 0.201 0.000 0.991 53 I CA -0.959 60.466 61.300 0.208 0.000 1.227 53 I CB 1.774 39.891 38.000 0.196 0.000 1.366 53 I HN 0.274 nan 8.210 nan 0.000 0.466 54 V N 7.823 127.816 119.914 0.132 0.000 2.350 54 V HA 0.378 0.826 4.120 -6.120 0.000 0.276 54 V C 0.140 176.276 176.094 0.070 0.000 1.028 54 V CA -0.362 61.983 62.300 0.074 0.000 0.860 54 V CB 1.344 33.171 31.823 0.006 0.000 0.990 54 V HN 0.472 nan 8.190 nan 0.000 0.453 55 I N 6.476 127.069 120.570 0.037 0.000 2.328 55 I HA 0.427 0.925 4.170 -6.120 0.000 0.287 55 I C -0.287 175.826 176.117 -0.006 0.000 1.012 55 I CA -0.246 61.072 61.300 0.029 0.000 1.195 55 I CB 1.325 39.328 38.000 0.005 0.000 1.350 55 I HN 0.430 nan 8.210 nan 0.000 0.464 56 I N 5.345 125.938 120.570 0.038 0.000 2.312 56 I HA 0.167 0.665 4.170 -6.120 0.000 0.291 56 I C 0.406 176.560 176.117 0.061 0.000 1.031 56 I CA 0.115 61.441 61.300 0.044 0.000 1.293 56 I CB 1.276 39.346 38.000 0.115 0.000 1.403 56 I HN 0.479 nan 8.210 nan 0.000 0.484 57 S N 4.688 120.414 115.700 0.043 0.000 2.474 57 S HA 0.693 1.491 4.470 -6.120 0.000 0.321 57 S C 0.110 174.783 174.600 0.121 0.000 1.080 57 S CA -0.550 57.710 58.200 0.100 0.000 1.106 57 S CB 0.727 64.017 63.200 0.149 0.000 0.984 57 S HN 0.755 nan 8.310 nan 0.000 0.464 58 G N 2.242 111.113 108.800 0.119 0.000 2.568 58 G HA2 0.584 0.872 3.960 -6.120 0.000 0.293 58 G HA3 0.584 0.872 3.960 -6.120 0.000 0.293 58 G C 0.998 175.977 174.900 0.131 0.000 1.347 58 G CA -0.151 45.021 45.100 0.119 0.000 1.039 58 G HN 0.890 nan 8.290 nan 0.000 0.523 59 A N -0.925 121.975 122.820 0.133 0.000 2.067 59 A HA 0.129 0.777 4.320 -6.120 0.000 0.219 59 A C 2.497 180.146 177.584 0.108 0.000 1.158 59 A CA 2.051 54.169 52.037 0.134 0.000 0.661 59 A CB -0.889 18.198 19.000 0.145 0.000 0.801 59 A HN 1.045 nan 8.150 nan 0.000 0.452 60 G N -0.169 108.686 108.800 0.093 0.000 2.469 60 G HA2 -0.180 0.108 3.960 -6.120 0.000 0.220 60 G HA3 -0.180 0.108 3.960 -6.120 0.000 0.220 60 G C 1.456 176.377 174.900 0.035 0.000 1.136 60 G CA 1.405 46.547 45.100 0.069 0.000 0.759 60 G HN 0.356 nan 8.290 nan 0.000 0.562 61 V N 0.721 120.645 119.914 0.017 0.000 2.307 61 V HA -0.157 0.291 4.120 -6.120 0.000 0.245 61 V C 3.023 179.091 176.094 -0.044 0.000 1.045 61 V CA 2.157 64.396 62.300 -0.102 0.000 1.024 61 V CB -0.708 31.023 31.823 -0.152 0.000 0.651 61 V HN 0.348 nan 8.190 nan 0.000 0.449 62 S N 0.159 115.915 115.700 0.093 0.000 2.368 62 S HA -0.126 0.672 4.470 -6.120 0.000 0.225 62 S C 2.231 176.903 174.600 0.119 0.000 1.030 62 S CA 1.382 59.677 58.200 0.159 0.000 0.999 62 S CB -0.475 62.816 63.200 0.152 0.000 0.844 62 S HN 0.642 nan 8.310 nan 0.000 0.459 63 A N 1.367 124.243 122.820 0.094 0.000 1.972 63 A HA -0.127 0.521 4.320 -6.120 0.000 0.219 63 A C 1.830 179.454 177.584 0.067 0.000 1.169 63 A CA 1.313 53.400 52.037 0.083 0.000 0.635 63 A CB -0.485 18.564 19.000 0.081 0.000 0.810 63 A HN 0.547 nan 8.150 nan 0.000 0.446 64 E N -0.167 120.063 120.200 0.050 0.000 2.472 64 E HA -0.029 0.649 4.350 -6.120 0.000 0.200 64 E C 1.089 177.721 176.600 0.053 0.000 1.046 64 E CA 0.690 57.111 56.400 0.034 0.000 0.871 64 E CB -0.014 29.683 29.700 -0.005 0.000 0.806 64 E HN 0.513 nan 8.360 nan 0.000 0.533 65 S N -1.097 114.654 115.700 0.085 0.000 2.540 65 S HA 0.190 0.988 4.470 -6.120 0.000 0.218 65 S C 1.105 175.743 174.600 0.064 0.000 0.977 65 S CA 0.430 58.682 58.200 0.087 0.000 0.918 65 S CB 1.149 64.423 63.200 0.122 0.000 0.806 65 S HN 0.477 nan 8.310 nan 0.000 0.496 66 G N 1.080 109.919 108.800 0.064 0.000 2.175 66 G HA2 -0.244 0.044 3.960 -6.120 0.000 0.244 66 G HA3 -0.244 0.044 3.960 -6.120 0.000 0.244 66 G C 0.155 175.094 174.900 0.064 0.000 0.982 66 G CA -0.082 45.054 45.100 0.059 0.000 0.641 66 G HN 0.393 nan 8.290 nan 0.000 0.527 67 V N 2.764 122.721 119.914 0.071 0.000 2.509 67 V HA 0.282 0.730 4.120 -6.120 0.000 0.297 67 V C -1.336 174.816 176.094 0.096 0.000 1.014 67 V CA -0.241 62.104 62.300 0.075 0.000 1.127 67 V CB 0.731 32.605 31.823 0.085 0.000 0.925 67 V HN 0.246 nan 8.190 nan 0.000 0.480 68 P HA 0.186 nan 4.420 nan 0.000 0.276 68 P C -0.100 177.318 177.300 0.197 0.000 1.264 68 P CA -0.178 63.015 63.100 0.154 0.000 0.769 68 P CB 0.159 31.974 31.700 0.191 0.000 0.840 69 T N 4.266 118.924 114.554 0.173 0.000 2.784 69 T HA 0.048 0.726 4.350 -6.120 0.000 0.291 69 T C 0.248 175.083 174.700 0.225 0.000 0.942 69 T CA 0.310 62.522 62.100 0.186 0.000 1.161 69 T CB -0.500 68.452 68.868 0.139 0.000 0.885 69 T HN 0.211 nan 8.240 nan 0.000 0.534 70 F N 4.801 124.829 119.950 0.130 0.000 2.783 70 F HA 0.312 1.258 4.527 -5.969 0.000 0.338 70 F C 0.992 176.858 175.800 0.110 0.000 1.178 70 F CA -0.334 57.754 58.000 0.147 0.000 1.343 70 F CB -0.411 38.701 39.000 0.188 0.000 1.496 70 F HN 0.341 nan 8.300 nan 0.000 0.583 71 R N -0.035 120.468 120.500 0.005 0.000 2.774 71 R HA 0.550 1.218 4.340 -6.120 0.000 0.272 71 R C 0.662 176.937 176.300 -0.042 0.000 1.000 71 R CA -0.046 56.048 56.100 -0.009 0.000 0.906 71 R CB 1.502 31.854 30.300 0.086 0.000 1.227 71 R HN 0.482 nan 8.270 nan 0.000 0.468 72 G N 1.278 110.053 108.800 -0.042 0.000 2.611 72 G HA2 -0.441 -0.153 3.960 -6.120 0.000 0.301 72 G HA3 -0.441 -0.153 3.960 -6.120 0.000 0.301 72 G C 0.780 175.711 174.900 0.052 0.000 1.233 72 G CA 0.702 45.804 45.100 0.004 0.000 0.993 72 G HN 0.852 nan 8.290 nan 0.000 0.553 73 A N -0.277 122.611 122.820 0.113 0.000 2.070 73 A HA 0.310 0.958 4.320 -6.120 0.000 0.220 73 A C 2.651 180.362 177.584 0.211 0.000 1.159 73 A CA 2.387 54.536 52.037 0.186 0.000 0.656 73 A CB -0.762 18.290 19.000 0.086 0.000 0.800 73 A HN 2.122 nan 8.150 nan 0.000 0.453 74 G N -0.948 107.903 108.800 0.086 0.000 2.939 74 G HA2 0.298 0.586 3.960 -6.120 0.000 0.210 74 G HA3 0.298 0.586 3.960 -6.120 0.000 0.210 74 G C 0.950 175.695 174.900 -0.258 0.000 1.160 74 G CA 0.617 45.740 45.100 0.038 0.000 0.770 74 G HN 0.688 nan 8.290 nan 0.000 0.543 75 G N 0.261 108.751 108.800 -0.516 0.000 3.455 75 G HA2 0.412 0.700 3.960 -6.120 0.000 0.250 75 G HA3 0.412 0.700 3.960 -6.120 0.000 0.250 75 G C -0.909 173.120 174.900 -1.452 0.000 1.071 75 G CA -0.263 44.027 45.100 -1.351 0.000 1.812 75 G HN 0.278 nan 8.290 nan 0.000 0.643 76 Y N -1.243 118.639 120.300 -0.697 0.000 2.470 76 Y HA 0.525 1.407 4.550 -6.114 0.000 0.341 76 Y C -1.033 175.098 175.900 0.386 0.000 1.021 76 Y CA -1.422 56.644 58.100 -0.056 0.000 1.025 76 Y CB 2.139 40.570 38.460 -0.048 0.000 1.266 76 Y HN 0.241 nan 8.280 nan 0.000 0.448 77 W N 6.224 127.779 121.300 0.425 0.000 2.884 77 W HA 0.621 1.746 4.660 -5.892 0.000 0.336 77 W C -0.274 176.411 176.519 0.277 0.000 1.038 77 W CA -0.978 56.586 57.345 0.365 0.000 1.247 77 W CB 0.817 30.537 29.460 0.433 0.000 1.351 77 W HN 0.758 nan 8.180 nan 0.000 0.446 78 R N 2.452 122.741 120.500 -0.352 0.000 3.869 78 R HA -0.347 0.321 4.340 -6.120 0.000 0.424 78 R C 0.857 176.970 176.300 -0.311 0.000 0.241 78 R CA 2.175 58.020 56.100 -0.425 0.000 1.351 78 R CB -0.857 29.082 30.300 -0.600 0.000 0.979 78 R HN 0.613 nan 8.270 nan 0.000 0.572 79 K N -0.081 119.910 120.400 -0.681 0.000 2.444 79 K HA 0.127 0.775 4.320 -6.120 0.000 0.193 79 K C -0.045 176.193 176.600 -0.603 0.000 1.024 79 K CA 0.357 56.147 56.287 -0.828 0.000 1.077 79 K CB 0.254 31.974 32.500 -1.300 0.000 0.833 79 K HN 0.183 nan 8.250 nan 0.000 0.517 80 W N 1.200 122.570 121.300 0.118 0.000 2.799 80 W HA 0.370 1.369 4.660 -6.102 0.000 0.349 80 W C 0.094 176.664 176.519 0.085 0.000 1.100 80 W CA -0.889 56.518 57.345 0.103 0.000 1.174 80 W CB 0.883 30.396 29.460 0.088 0.000 1.427 80 W HN -0.098 nan 8.180 nan 0.000 0.547 81 Q N 0.195 120.103 119.800 0.181 0.000 2.194 81 Q HA 0.477 1.145 4.340 -6.120 0.000 0.245 81 Q C 1.148 177.175 176.000 0.046 0.000 0.993 81 Q CA -0.445 55.311 55.803 -0.078 0.000 0.930 81 Q CB 1.624 30.229 28.738 -0.223 0.000 1.238 81 Q HN 0.554 nan 8.270 nan 0.000 0.486 82 A N 0.729 123.627 122.820 0.129 0.000 1.940 82 A HA -0.236 0.412 4.320 -6.120 0.000 0.219 82 A C 1.760 179.397 177.584 0.088 0.000 1.176 82 A CA 1.670 53.863 52.037 0.260 0.000 0.631 82 A CB -0.475 18.830 19.000 0.507 0.000 0.814 82 A HN 0.742 nan 8.150 nan 0.000 0.446 83 Q N -0.220 119.485 119.800 -0.159 0.000 2.488 83 Q HA -0.102 0.566 4.340 -6.120 0.000 0.211 83 Q C 0.203 176.082 176.000 -0.202 0.000 0.967 83 Q CA 1.200 56.763 55.803 -0.401 0.000 0.926 83 Q CB -0.385 27.988 28.738 -0.608 0.000 0.992 83 Q HN 0.651 nan 8.270 nan 0.000 0.506 84 D N 0.204 120.534 120.400 -0.116 0.000 2.327 84 D HA 0.135 1.102 4.640 -6.120 0.000 0.205 84 D C 1.774 177.936 176.300 -0.230 0.000 0.989 84 D CA 0.340 54.279 54.000 -0.101 0.000 0.873 84 D CB 0.488 41.340 40.800 0.087 0.000 0.955 84 D HN 0.238 nan 8.370 nan 0.000 0.515 85 L N 0.177 121.237 121.223 -0.272 0.000 2.435 85 L HA 0.257 0.925 4.340 -6.120 0.000 0.195 85 L C 1.354 177.940 176.870 -0.473 0.000 1.072 85 L CA 0.221 54.803 54.840 -0.430 0.000 0.833 85 L CB 0.089 41.703 42.059 -0.741 0.000 1.081 85 L HN -0.210 nan 8.230 nan 0.000 0.485 86 A N 0.958 123.570 122.820 -0.347 0.000 3.118 86 A HA 0.444 1.092 4.320 -6.120 0.000 0.256 86 A C 0.165 177.471 177.584 -0.463 0.000 1.667 86 A CA 0.173 51.882 52.037 -0.546 0.000 1.338 86 A CB -1.167 17.845 19.000 0.020 0.000 1.127 86 A HN 0.336 nan 8.150 nan 0.000 0.634 87 T N -2.941 111.207 114.554 -0.676 0.000 2.923 87 T HA 0.577 1.254 4.350 -6.120 0.000 0.311 87 T C -2.512 172.090 174.700 -0.164 0.000 1.183 87 T CA -1.401 60.594 62.100 -0.176 0.000 1.020 87 T CB 2.260 71.104 68.868 -0.040 0.000 1.165 87 T HN -0.012 nan 8.240 nan 0.000 0.482 88 P HA -0.002 nan 4.420 nan 0.000 0.220 88 P C 1.627 179.043 177.300 0.193 0.000 1.148 88 P CA 0.423 63.721 63.100 0.331 0.000 0.803 88 P CB 0.255 32.130 31.700 0.292 0.000 0.782 89 L N -0.656 120.622 121.223 0.091 0.000 2.072 89 L HA -0.093 0.575 4.340 -6.120 0.000 0.205 89 L C 2.562 179.444 176.870 0.020 0.000 1.079 89 L CA 1.466 56.337 54.840 0.051 0.000 0.752 89 L CB -0.803 41.263 42.059 0.012 0.000 0.906 89 L HN -0.062 nan 8.230 nan 0.000 0.436 90 A N -0.273 122.515 122.820 -0.053 0.000 1.883 90 A HA -0.321 0.326 4.320 -6.120 0.000 0.217 90 A C 2.098 179.656 177.584 -0.043 0.000 1.186 90 A CA 1.905 53.881 52.037 -0.102 0.000 0.624 90 A CB -1.006 17.855 19.000 -0.232 0.000 0.822 90 A HN 0.476 nan 8.150 nan 0.000 0.444 91 F N 0.827 120.654 119.950 -0.205 0.000 2.171 91 F HA -0.036 0.811 4.527 -6.134 0.000 0.300 91 F C 2.507 178.313 175.800 0.009 0.000 1.090 91 F CA 0.877 58.812 58.000 -0.108 0.000 1.293 91 F CB -0.429 38.560 39.000 -0.019 0.000 1.013 91 F HN 0.258 nan 8.300 nan 0.000 0.486 92 A N -0.642 122.217 122.820 0.064 0.000 1.877 92 A HA -0.265 0.383 4.320 -6.120 0.000 0.216 92 A C 2.390 179.954 177.584 -0.033 0.000 1.186 92 A CA 1.933 53.972 52.037 0.004 0.000 0.620 92 A CB -1.427 17.624 19.000 0.086 0.000 0.822 92 A HN 0.616 nan 8.150 nan 0.000 0.443 93 H N -1.006 118.013 119.070 -0.086 0.000 2.395 93 H HA 0.028 0.909 4.556 -6.126 0.000 0.299 93 H C 0.120 175.385 175.328 -0.104 0.000 1.070 93 H CA 1.422 57.421 56.048 -0.081 0.000 1.356 93 H CB 0.088 29.810 29.762 -0.065 0.000 1.401 93 H HN 0.571 nan 8.280 nan 0.000 0.524 94 N N -0.139 118.494 118.700 -0.112 0.000 2.751 94 N HA 0.087 1.155 4.740 -6.120 0.000 0.234 94 N C -2.234 173.185 175.510 -0.151 0.000 1.403 94 N CA -1.099 51.861 53.050 -0.150 0.000 0.747 94 N CB 1.326 39.754 38.487 -0.098 0.000 1.326 94 N HN 0.061 nan 8.380 nan 0.000 0.532 95 P HA -0.115 nan 4.420 nan 0.000 0.221 95 P C 1.303 178.651 177.300 0.080 0.000 1.150 95 P CA 0.849 63.747 63.100 -0.336 0.000 0.800 95 P CB 0.423 31.700 31.700 -0.705 0.000 0.787 96 S N -0.056 115.683 115.700 0.064 0.000 2.368 96 S HA -0.178 0.620 4.470 -6.120 0.000 0.225 96 S C 2.269 176.982 174.600 0.188 0.000 1.030 96 S CA 1.274 59.566 58.200 0.153 0.000 0.999 96 S CB -0.600 62.645 63.200 0.076 0.000 0.844 96 S HN 0.043 nan 8.310 nan 0.000 0.459 97 R N 0.279 120.837 120.500 0.096 0.000 2.073 97 R HA 0.005 0.673 4.340 -6.120 0.000 0.229 97 R C 2.043 178.380 176.300 0.062 0.000 1.120 97 R CA 1.659 57.814 56.100 0.092 0.000 0.967 97 R CB -0.565 29.688 30.300 -0.079 0.000 0.862 97 R HN 0.342 nan 8.270 nan 0.000 0.436 98 V N -0.365 119.570 119.914 0.035 0.000 2.343 98 V HA -0.242 0.206 4.120 -6.120 0.000 0.247 98 V C 1.836 178.058 176.094 0.213 0.000 1.051 98 V CA 1.908 64.244 62.300 0.060 0.000 1.036 98 V CB -0.642 31.232 31.823 0.086 0.000 0.654 98 V HN 0.464 nan 8.190 nan 0.000 0.451 99 W N 0.136 121.594 121.300 0.264 0.000 2.436 99 W HA -0.066 0.986 4.660 -6.012 0.000 0.284 99 W C 2.586 179.215 176.519 0.183 0.000 1.225 99 W CA 0.895 58.392 57.345 0.254 0.000 1.271 99 W CB 0.075 29.669 29.460 0.223 0.000 1.114 99 W HN 0.209 nan 8.180 nan 0.000 0.559 100 E N -0.244 120.196 120.200 0.400 0.000 2.058 100 E HA -0.276 0.402 4.350 -6.120 0.000 0.194 100 E C 1.889 178.590 176.600 0.168 0.000 0.997 100 E CA 1.642 58.254 56.400 0.352 0.000 0.801 100 E CB -0.544 29.424 29.700 0.447 0.000 0.746 100 E HN 0.303 nan 8.360 nan 0.000 0.450 101 F N 0.231 119.873 119.950 -0.513 0.000 2.146 101 F HA -0.196 0.447 4.527 -6.473 0.000 0.298 101 F C 1.855 177.295 175.800 -0.600 0.000 1.096 101 F CA 1.358 58.647 58.000 -1.185 0.000 1.275 101 F CB -0.493 37.539 39.000 -1.613 0.000 1.008 101 F HN -0.011 nan 8.300 nan 0.000 0.480 102 Y N -1.005 119.046 120.300 -0.414 0.000 2.373 102 Y HA -0.161 4.386 4.550 -0.006 0.000 0.293 102 Y C 2.605 178.441 175.900 -0.108 0.000 1.129 102 Y CA 1.592 59.453 58.100 -0.399 0.000 1.226 102 Y CB -0.659 37.637 38.460 -0.274 0.000 1.000 102 Y HN 0.281 nan 8.280 nan 0.000 0.549 103 H N -1.137 118.040 119.070 0.178 0.000 2.326 103 H HA -0.253 0.621 4.556 -6.136 0.000 0.301 103 H C 2.111 177.492 175.328 0.087 0.000 1.081 103 H CA 2.063 58.217 56.048 0.176 0.000 1.334 103 H CB -0.665 29.231 29.762 0.224 0.000 1.385 103 H HN 0.354 nan 8.280 nan 0.000 0.504 104 Y N 1.469 121.682 120.300 -0.144 0.000 2.097 104 Y HA -0.246 0.605 4.550 -6.164 0.000 0.282 104 Y C 2.339 178.075 175.900 -0.274 0.000 1.152 104 Y CA 1.975 59.976 58.100 -0.166 0.000 1.136 104 Y CB -0.274 38.183 38.460 -0.005 0.000 0.975 104 Y HN 0.081 nan 8.280 nan 0.000 0.498 105 R N 0.536 120.676 120.500 -0.600 0.000 2.096 105 R HA -0.184 0.484 4.340 -6.120 0.000 0.240 105 R C 2.325 178.372 176.300 -0.422 0.000 1.139 105 R CA 2.020 57.733 56.100 -0.646 0.000 0.952 105 R CB -0.854 28.953 30.300 -0.823 0.000 0.854 105 R HN 0.453 nan 8.270 nan 0.000 0.436 106 R N 0.459 120.766 120.500 -0.323 0.000 2.081 106 R HA -0.080 0.588 4.340 -6.120 0.000 0.235 106 R C 2.234 178.505 176.300 -0.048 0.000 1.131 106 R CA 0.999 56.972 56.100 -0.210 0.000 0.960 106 R CB -0.101 30.149 30.300 -0.083 0.000 0.856 106 R HN 0.234 nan 8.270 nan 0.000 0.436 107 E N 0.303 120.380 120.200 -0.205 0.000 2.077 107 E HA -0.151 0.527 4.350 -6.120 0.000 0.193 107 E C 2.164 178.689 176.600 -0.125 0.000 0.989 107 E CA 1.753 58.053 56.400 -0.166 0.000 0.800 107 E CB -0.148 29.394 29.700 -0.263 0.000 0.746 107 E HN 0.315 nan 8.360 nan 0.000 0.452 108 V N -1.690 118.072 119.914 -0.253 0.000 2.548 108 V HA -0.153 0.295 4.120 -6.120 0.000 0.249 108 V C 2.187 178.237 176.094 -0.074 0.000 1.055 108 V CA 1.245 63.425 62.300 -0.200 0.000 1.065 108 V CB -0.433 31.176 31.823 -0.358 0.000 0.681 108 V HN 0.027 nan 8.190 nan 0.000 0.462 109 M N 2.117 121.697 119.600 -0.032 0.000 2.236 109 M HA 0.252 1.059 4.480 -6.120 0.000 0.266 109 M C 2.098 178.522 176.300 0.207 0.000 1.070 109 M CA 1.675 57.036 55.300 0.102 0.000 1.137 109 M CB -1.162 31.505 32.600 0.111 0.000 1.378 109 M HN 0.462 nan 8.290 nan 0.000 0.426 110 G N -1.475 107.474 108.800 0.248 0.000 2.744 110 G HA2 -0.057 0.231 3.960 -6.120 0.000 0.211 110 G HA3 -0.057 0.231 3.960 -6.120 0.000 0.211 110 G C 1.336 176.247 174.900 0.019 0.000 1.143 110 G CA 0.886 46.054 45.100 0.114 0.000 0.788 110 G HN 0.566 nan 8.290 nan 0.000 0.534 111 S N -0.754 114.962 115.700 0.028 0.000 2.556 111 S HA 0.320 1.118 4.470 -6.120 0.000 0.216 111 S C 0.747 175.350 174.600 0.005 0.000 0.970 111 S CA -0.338 57.867 58.200 0.008 0.000 0.912 111 S CB 0.489 63.696 63.200 0.011 0.000 0.790 111 S HN 0.005 nan 8.310 nan 0.000 0.504 112 K N 1.865 122.272 120.400 0.012 0.000 2.087 112 K HA 0.552 1.200 4.320 -6.120 0.000 0.255 112 K C -0.107 176.483 176.600 -0.017 0.000 0.988 112 K CA -0.226 56.066 56.287 0.008 0.000 0.915 112 K CB 0.627 33.142 32.500 0.025 0.000 1.043 112 K HN 0.210 nan 8.250 nan 0.000 0.457 113 E N 1.237 121.427 120.200 -0.018 0.000 2.293 113 E HA 0.365 1.043 4.350 -6.120 0.000 0.270 113 E C -2.520 174.051 176.600 -0.048 0.000 0.879 113 E CA -2.236 54.141 56.400 -0.039 0.000 0.756 113 E CB 1.756 31.443 29.700 -0.020 0.000 1.208 113 E HN 0.184 nan 8.360 nan 0.000 0.428 114 P HA -0.048 nan 4.420 nan 0.000 0.264 114 P C -0.408 176.952 177.300 0.100 0.000 1.183 114 P CA 0.209 63.250 63.100 -0.099 0.000 0.763 114 P CB 0.338 31.967 31.700 -0.119 0.000 0.807 115 N N 1.385 120.266 118.700 0.302 0.000 2.491 115 N HA 0.430 1.498 4.740 -6.120 0.000 0.279 115 N C 1.112 176.662 175.510 0.067 0.000 1.236 115 N CA -0.596 52.531 53.050 0.128 0.000 0.982 115 N CB -0.170 38.365 38.487 0.078 0.000 1.194 115 N HN 0.193 nan 8.380 nan 0.000 0.582 116 A N -0.642 122.185 122.820 0.010 0.000 1.948 116 A HA -0.072 0.576 4.320 -6.120 0.000 0.220 116 A C 2.004 179.561 177.584 -0.045 0.000 1.177 116 A CA 2.065 54.093 52.037 -0.014 0.000 0.636 116 A CB -1.820 17.165 19.000 -0.025 0.000 0.815 116 A HN 0.803 nan 8.150 nan 0.000 0.449 117 G N -1.175 107.566 108.800 -0.099 0.000 2.414 117 G HA2 -0.212 0.076 3.960 -6.120 0.000 0.215 117 G HA3 -0.212 0.076 3.960 -6.120 0.000 0.215 117 G C 1.327 176.143 174.900 -0.141 0.000 1.188 117 G CA 1.180 46.181 45.100 -0.165 0.000 0.783 117 G HN 0.735 nan 8.290 nan 0.000 0.537 118 H N 0.183 119.208 119.070 -0.075 0.000 2.353 118 H HA -0.021 0.862 4.556 -6.121 0.000 0.298 118 H C 2.929 178.248 175.328 -0.014 0.000 1.103 118 H CA 1.601 57.598 56.048 -0.084 0.000 1.293 118 H CB 0.065 29.733 29.762 -0.157 0.000 1.372 118 H HN 0.217 nan 8.280 nan 0.000 0.501 119 R N 0.199 120.757 120.500 0.097 0.000 2.075 119 R HA -0.040 0.628 4.340 -6.120 0.000 0.232 119 R C 2.636 178.954 176.300 0.030 0.000 1.126 119 R CA 0.890 57.022 56.100 0.053 0.000 0.963 119 R CB -0.283 30.034 30.300 0.029 0.000 0.858 119 R HN 0.302 nan 8.270 nan 0.000 0.435 120 A N 1.412 124.231 122.820 -0.002 0.000 1.908 120 A HA -0.157 0.491 4.320 -6.120 0.000 0.218 120 A C 2.167 179.748 177.584 -0.005 0.000 1.181 120 A CA 1.259 53.281 52.037 -0.025 0.000 0.627 120 A CB -0.501 18.450 19.000 -0.081 0.000 0.818 120 A HN 0.180 nan 8.150 nan 0.000 0.445 121 I N -0.415 120.163 120.570 0.013 0.000 2.179 121 I HA -0.286 0.212 4.170 -6.120 0.000 0.242 121 I C 3.003 179.164 176.117 0.073 0.000 1.088 121 I CA 1.109 62.438 61.300 0.048 0.000 1.357 121 I CB -0.341 37.726 38.000 0.112 0.000 1.051 121 I HN 0.368 nan 8.210 nan 0.000 0.409 122 A N 0.372 123.246 122.820 0.091 0.000 1.877 122 A HA -0.236 0.412 4.320 -6.120 0.000 0.216 122 A C 2.184 179.796 177.584 0.047 0.000 1.186 122 A CA 1.788 53.868 52.037 0.072 0.000 0.620 122 A CB -0.626 18.419 19.000 0.074 0.000 0.822 122 A HN 0.442 nan 8.150 nan 0.000 0.443 123 E N -1.144 119.081 120.200 0.041 0.000 2.150 123 E HA -0.165 0.513 4.350 -6.120 0.000 0.193 123 E C 2.029 178.657 176.600 0.047 0.000 0.985 123 E CA 0.978 57.398 56.400 0.034 0.000 0.814 123 E CB -0.354 29.362 29.700 0.026 0.000 0.752 123 E HN 0.709 nan 8.360 nan 0.000 0.466 124 C N 1.101 120.440 119.300 0.066 0.000 2.453 124 C HA -0.115 0.673 4.460 -6.120 0.000 0.277 124 C C 2.620 177.656 174.990 0.077 0.000 1.262 124 C CA 1.051 60.135 59.018 0.109 0.000 1.718 124 C CB -0.659 27.175 27.740 0.157 0.000 2.031 124 C HN 0.486 nan 8.230 nan 0.000 0.480 125 E N -0.132 120.102 120.200 0.056 0.000 2.058 125 E HA -0.214 0.464 4.350 -6.120 0.000 0.194 125 E C 2.067 178.672 176.600 0.009 0.000 0.997 125 E CA 2.119 58.535 56.400 0.027 0.000 0.801 125 E CB -0.205 29.507 29.700 0.020 0.000 0.746 125 E HN 0.690 nan 8.360 nan 0.000 0.450 126 T N 0.812 115.374 114.554 0.014 0.000 2.652 126 T HA -0.196 0.482 4.350 -6.120 0.000 0.267 126 T C 1.892 176.591 174.700 -0.001 0.000 1.039 126 T CA 1.435 63.537 62.100 0.004 0.000 1.153 126 T CB -0.314 68.558 68.868 0.007 0.000 0.863 126 T HN 0.185 nan 8.240 nan 0.000 0.428 127 R N 0.318 120.823 120.500 0.010 0.000 2.080 127 R HA -0.080 0.588 4.340 -6.120 0.000 0.236 127 R C 2.325 178.616 176.300 -0.014 0.000 1.137 127 R CA 1.390 57.493 56.100 0.004 0.000 0.943 127 R CB -0.522 29.792 30.300 0.023 0.000 0.846 127 R HN 0.251 nan 8.270 nan 0.000 0.431 128 L N 0.133 121.346 121.223 -0.017 0.000 2.131 128 L HA -0.035 0.633 4.340 -6.120 0.000 0.210 128 L C 2.415 179.255 176.870 -0.050 0.000 1.092 128 L CA 1.976 56.787 54.840 -0.049 0.000 0.759 128 L CB -0.912 41.113 42.059 -0.057 0.000 0.903 128 L HN 0.387 nan 8.230 nan 0.000 0.435 129 G N -1.035 107.742 108.800 -0.038 0.000 2.432 129 G HA2 -0.238 0.050 3.960 -6.120 0.000 0.219 129 G HA3 -0.238 0.050 3.960 -6.120 0.000 0.219 129 G C 1.677 176.553 174.900 -0.040 0.000 1.135 129 G CA 0.432 45.506 45.100 -0.044 0.000 0.767 129 G HN 0.353 nan 8.290 nan 0.000 0.550 130 K N 0.001 120.381 120.400 -0.033 0.000 2.362 130 K HA -0.007 0.641 4.320 -6.120 0.000 0.200 130 K C 2.121 178.701 176.600 -0.034 0.000 1.046 130 K CA 0.737 57.006 56.287 -0.030 0.000 0.952 130 K CB 0.064 32.550 32.500 -0.023 0.000 0.753 130 K HN 0.381 nan 8.250 nan 0.000 0.466 131 Q N -0.632 119.143 119.800 -0.041 0.000 2.282 131 Q HA 0.133 0.800 4.340 -6.120 0.000 0.206 131 Q C 0.585 176.556 176.000 -0.048 0.000 0.878 131 Q CA 0.255 56.031 55.803 -0.045 0.000 0.944 131 Q CB 1.149 29.854 28.738 -0.056 0.000 1.100 131 Q HN 0.406 nan 8.270 nan 0.000 0.509 132 G N 1.822 110.591 108.800 -0.050 0.000 2.143 132 G HA2 -0.310 -0.022 3.960 -6.120 0.000 0.248 132 G HA3 -0.310 -0.022 3.960 -6.120 0.000 0.248 132 G C -0.107 174.753 174.900 -0.066 0.000 0.991 132 G CA -0.023 45.044 45.100 -0.055 0.000 0.689 132 G HN 0.219 nan 8.290 nan 0.000 0.522 133 R N -0.447 120.010 120.500 -0.072 0.000 2.474 133 R HA 0.679 1.347 4.340 -6.120 0.000 0.295 133 R C 0.407 176.649 176.300 -0.096 0.000 0.980 133 R CA -0.811 55.240 56.100 -0.082 0.000 0.934 133 R CB 1.291 31.538 30.300 -0.089 0.000 1.101 133 R HN 0.266 nan 8.270 nan 0.000 0.469 134 R N 1.808 122.232 120.500 -0.126 0.000 2.460 134 R HA 0.481 1.149 4.340 -6.120 0.000 0.303 134 R C -1.330 174.917 176.300 -0.088 0.000 0.968 134 R CA -0.525 55.462 56.100 -0.188 0.000 0.889 134 R CB 1.306 31.326 30.300 -0.467 0.000 1.123 134 R HN 0.362 nan 8.270 nan 0.000 0.455 135 V N 4.956 124.837 119.914 -0.055 0.000 2.577 135 V HA 0.432 0.880 4.120 -6.120 0.000 0.303 135 V C -0.770 175.321 176.094 -0.004 0.000 1.042 135 V CA -0.774 61.535 62.300 0.016 0.000 0.872 135 V CB 1.939 33.784 31.823 0.037 0.000 0.998 135 V HN 0.536 nan 8.190 nan 0.000 0.423 136 V N 4.855 124.784 119.914 0.026 0.000 2.680 136 V HA 0.599 1.046 4.120 -6.120 0.000 0.309 136 V C -0.445 175.625 176.094 -0.041 0.000 1.052 136 V CA -0.741 61.553 62.300 -0.009 0.000 0.908 136 V CB 2.334 34.168 31.823 0.018 0.000 1.001 136 V HN 0.590 nan 8.190 nan 0.000 0.431 137 V N 5.312 125.169 119.914 -0.096 0.000 2.417 137 V HA 0.515 0.963 4.120 -6.120 0.000 0.291 137 V C -0.307 175.682 176.094 -0.175 0.000 1.024 137 V CA -0.373 61.824 62.300 -0.172 0.000 0.861 137 V CB 1.620 33.245 31.823 -0.330 0.000 0.985 137 V HN 0.677 nan 8.190 nan 0.000 0.436 138 I N 3.997 124.468 120.570 -0.166 0.000 2.328 138 I HA 0.415 0.913 4.170 -6.120 0.000 0.287 138 I C 0.213 176.257 176.117 -0.122 0.000 1.012 138 I CA 0.036 61.232 61.300 -0.172 0.000 1.195 138 I CB 1.712 39.557 38.000 -0.259 0.000 1.350 138 I HN 0.587 nan 8.210 nan 0.000 0.464 139 T N 4.402 118.895 114.554 -0.101 0.000 2.829 139 T HA 0.210 0.888 4.350 -6.120 0.000 0.280 139 T C 0.690 175.366 174.700 -0.039 0.000 0.999 139 T CA -0.558 61.531 62.100 -0.019 0.000 0.983 139 T CB 1.514 70.428 68.868 0.078 0.000 0.968 139 T HN 0.758 nan 8.240 nan 0.000 0.446 140 Q N 3.422 123.225 119.800 0.006 0.000 2.432 140 Q HA 0.120 0.788 4.340 -6.120 0.000 0.205 140 Q C 0.247 176.386 176.000 0.231 0.000 0.945 140 Q CA 0.339 56.151 55.803 0.015 0.000 0.924 140 Q CB 0.166 28.989 28.738 0.141 0.000 1.016 140 Q HN 0.420 nan 8.270 nan 0.000 0.503 141 N N 1.563 120.369 118.700 0.177 0.000 2.508 141 N HA 0.237 1.305 4.740 -6.120 0.000 0.285 141 N C 0.398 175.997 175.510 0.147 0.000 1.144 141 N CA -0.140 53.021 53.050 0.186 0.000 0.978 141 N CB 1.432 40.035 38.487 0.193 0.000 1.180 141 N HN 0.364 nan 8.380 nan 0.000 0.484 142 I N -2.232 118.406 120.570 0.113 0.000 4.050 142 I HA 0.262 0.760 4.170 -6.120 0.000 0.327 142 I C 0.006 176.145 176.117 0.036 0.000 1.473 142 I CA -0.357 60.977 61.300 0.056 0.000 1.124 142 I CB 0.088 38.093 38.000 0.008 0.000 1.129 142 I HN 0.223 nan 8.210 nan 0.000 0.428 143 D N 0.440 120.902 120.400 0.103 0.000 2.360 143 D HA -0.009 0.959 4.640 -6.120 0.000 0.210 143 D C 0.601 177.069 176.300 0.281 0.000 1.047 143 D CA 0.051 54.161 54.000 0.185 0.000 0.854 143 D CB -0.106 40.773 40.800 0.133 0.000 0.936 143 D HN 0.440 nan 8.370 nan 0.000 0.514 144 E N -0.791 119.531 120.200 0.204 0.000 2.971 144 E HA -0.196 0.482 4.350 -6.120 0.000 0.278 144 E C 0.541 177.172 176.600 0.053 0.000 1.009 144 E CA 0.004 56.508 56.400 0.173 0.000 0.862 144 E CB -1.015 28.840 29.700 0.259 0.000 1.436 144 E HN 0.230 nan 8.360 nan 0.000 0.434 145 L N 0.196 121.383 121.223 -0.060 0.000 2.141 145 L HA -0.118 0.549 4.340 -6.120 0.000 0.209 145 L C 2.322 178.937 176.870 -0.425 0.000 1.094 145 L CA 1.876 56.506 54.840 -0.350 0.000 0.763 145 L CB -0.852 40.822 42.059 -0.641 0.000 0.908 145 L HN 0.358 nan 8.230 nan 0.000 0.437 146 H N -0.759 118.232 119.070 -0.131 0.000 2.353 146 H HA -0.135 0.747 4.556 -6.122 0.000 0.300 146 H C 2.393 177.720 175.328 -0.002 0.000 1.090 146 H CA 1.604 57.664 56.048 0.020 0.000 1.327 146 H CB 0.122 29.941 29.762 0.094 0.000 1.383 146 H HN 0.254 nan 8.280 nan 0.000 0.508 147 R N 1.359 121.933 120.500 0.124 0.000 2.073 147 R HA -0.102 0.566 4.340 -6.120 0.000 0.234 147 R C 2.125 178.434 176.300 0.015 0.000 1.134 147 R CA 1.355 57.496 56.100 0.068 0.000 0.952 147 R CB 0.119 30.466 30.300 0.079 0.000 0.850 147 R HN 0.211 nan 8.270 nan 0.000 0.433 148 K N -0.247 120.137 120.400 -0.026 0.000 2.209 148 K HA -0.080 0.568 4.320 -6.120 0.000 0.204 148 K C 1.886 178.453 176.600 -0.055 0.000 1.048 148 K CA 1.166 57.416 56.287 -0.063 0.000 0.940 148 K CB -0.008 32.434 32.500 -0.097 0.000 0.729 148 K HN 0.236 nan 8.250 nan 0.000 0.451 149 A N 0.476 123.269 122.820 -0.046 0.000 2.067 149 A HA 0.106 0.754 4.320 -6.120 0.000 0.217 149 A C 1.558 179.154 177.584 0.020 0.000 1.156 149 A CA 1.332 53.365 52.037 -0.008 0.000 0.683 149 A CB -0.091 18.927 19.000 0.029 0.000 0.808 149 A HN 0.433 nan 8.150 nan 0.000 0.455 150 G N -2.412 106.403 108.800 0.024 0.000 2.205 150 G HA2 -0.141 0.147 3.960 -6.120 0.000 0.180 150 G HA3 -0.141 0.147 3.960 -6.120 0.000 0.180 150 G C 0.272 175.194 174.900 0.036 0.000 1.004 150 G CA 0.079 45.193 45.100 0.022 0.000 0.670 150 G HN 0.444 nan 8.290 nan 0.000 0.496 151 T N 1.676 116.270 114.554 0.066 0.000 2.853 151 T HA 0.372 1.050 4.350 -6.120 0.000 0.298 151 T C 1.254 175.972 174.700 0.030 0.000 0.978 151 T CA 0.386 62.522 62.100 0.060 0.000 1.152 151 T CB 1.324 70.252 68.868 0.100 0.000 0.914 151 T HN 0.123 nan 8.240 nan 0.000 0.539 152 K N 2.042 122.447 120.400 0.009 0.000 2.344 152 K HA 0.131 0.779 4.320 -6.120 0.000 0.200 152 K C 0.351 176.942 176.600 -0.015 0.000 1.132 152 K CA 0.242 56.527 56.287 -0.002 0.000 0.935 152 K CB 0.192 32.687 32.500 -0.008 0.000 1.089 152 K HN 0.337 nan 8.250 nan 0.000 0.496 153 N N 2.279 120.964 118.700 -0.025 0.000 2.739 153 N HA 0.041 1.109 4.740 -6.120 0.000 0.266 153 N C -0.852 174.630 175.510 -0.048 0.000 1.168 153 N CA 0.094 53.121 53.050 -0.038 0.000 1.055 153 N CB 0.027 38.486 38.487 -0.046 0.000 1.393 153 N HN 0.004 nan 8.380 nan 0.000 0.514 154 L N 2.519 123.717 121.223 -0.042 0.000 2.349 154 L HA 0.505 1.173 4.340 -6.120 0.000 0.278 154 L C -1.159 175.679 176.870 -0.052 0.000 0.996 154 L CA -0.513 54.295 54.840 -0.054 0.000 0.825 154 L CB 1.372 43.420 42.059 -0.019 0.000 1.243 154 L HN 0.224 nan 8.230 nan 0.000 0.412 155 L N 5.076 126.250 121.223 -0.081 0.000 2.295 155 L HA 0.466 1.134 4.340 -6.120 0.000 0.281 155 L C -0.245 176.574 176.870 -0.084 0.000 1.018 155 L CA -0.359 54.431 54.840 -0.084 0.000 0.841 155 L CB 1.361 43.348 42.059 -0.120 0.000 1.218 155 L HN 0.592 nan 8.230 nan 0.000 0.424 156 E N 3.780 123.948 120.200 -0.052 0.000 1.998 156 E HA 0.110 0.788 4.350 -6.120 0.000 0.257 156 E C 1.264 177.817 176.600 -0.078 0.000 1.038 156 E CA -0.212 56.163 56.400 -0.043 0.000 0.869 156 E CB 0.783 30.487 29.700 0.006 0.000 1.135 156 E HN 0.648 nan 8.360 nan 0.000 0.430 157 I N -0.972 119.510 120.570 -0.147 0.000 2.614 157 I HA -0.196 0.302 4.170 -6.120 0.000 0.258 157 I C 1.007 177.030 176.117 -0.157 0.000 1.189 157 I CA 1.341 62.533 61.300 -0.180 0.000 1.462 157 I CB -0.152 37.713 38.000 -0.224 0.000 1.092 157 I HN 0.430 nan 8.210 nan 0.000 0.442 158 H N 1.032 120.079 119.070 -0.037 0.000 2.594 158 H HA 0.435 1.324 4.556 -6.111 0.000 0.279 158 H C 1.350 176.571 175.328 -0.178 0.000 1.042 158 H CA -0.032 55.966 56.048 -0.083 0.000 1.177 158 H CB 0.507 30.255 29.762 -0.024 0.000 1.524 158 H HN 0.593 nan 8.280 nan 0.000 0.537 159 G N 0.939 109.690 108.800 -0.081 0.000 2.498 159 G HA2 -0.262 0.025 3.960 -6.120 0.000 0.245 159 G HA3 -0.262 0.025 3.960 -6.120 0.000 0.245 159 G C -0.323 174.547 174.900 -0.050 0.000 1.204 159 G CA -0.101 44.906 45.100 -0.156 0.000 0.933 159 G HN 0.480 nan 8.290 nan 0.000 0.574 160 S N -1.068 114.590 115.700 -0.070 0.000 2.543 160 S HA 0.539 1.337 4.470 -6.120 0.000 0.273 160 S C 0.786 175.288 174.600 -0.164 0.000 1.152 160 S CA 0.358 58.528 58.200 -0.050 0.000 0.910 160 S CB 1.127 64.352 63.200 0.041 0.000 1.105 160 S HN 1.880 nan 8.310 nan 0.000 0.465 161 L N 1.419 122.465 121.223 -0.295 0.000 2.599 161 L HA 0.472 1.140 4.340 -6.120 0.000 0.230 161 L C -0.102 176.425 176.870 -0.571 0.000 1.141 161 L CA 0.778 55.356 54.840 -0.436 0.000 0.877 161 L CB -0.597 41.206 42.059 -0.428 0.000 1.009 161 L HN 0.546 nan 8.230 nan 0.000 0.447 162 F N 1.422 121.272 119.950 -0.166 0.000 2.668 162 F HA 0.422 1.303 4.527 -6.076 0.000 0.297 162 F C 0.479 176.044 175.800 -0.392 0.000 1.124 162 F CA -0.340 57.432 58.000 -0.379 0.000 1.353 162 F CB 0.019 38.623 39.000 -0.660 0.000 0.992 162 F HN 0.026 nan 8.300 nan 0.000 0.524 163 K N -0.133 120.208 120.400 -0.097 0.000 2.375 163 K HA 0.563 1.211 4.320 -6.120 0.000 0.249 163 K C -0.095 176.483 176.600 -0.036 0.000 0.942 163 K CA -0.724 55.519 56.287 -0.073 0.000 0.806 163 K CB 2.302 34.778 32.500 -0.040 0.000 1.227 163 K HN 0.023 nan 8.250 nan 0.000 0.430 164 T N -0.898 113.633 114.554 -0.037 0.000 2.918 164 T HA 0.549 1.227 4.350 -6.120 0.000 0.286 164 T C -0.492 174.169 174.700 -0.065 0.000 1.026 164 T CA -0.990 61.115 62.100 0.008 0.000 1.031 164 T CB 1.823 70.745 68.868 0.090 0.000 1.046 164 T HN 0.553 nan 8.240 nan 0.000 0.479 165 R N 0.427 120.894 120.500 -0.054 0.000 2.534 165 R HA 0.582 1.250 4.340 -6.120 0.000 0.301 165 R C -0.894 175.393 176.300 -0.022 0.000 0.961 165 R CA -0.790 55.270 56.100 -0.067 0.000 0.871 165 R CB 1.376 31.649 30.300 -0.045 0.000 1.170 165 R HN 0.922 nan 8.270 nan 0.000 0.446 166 C N 4.253 123.549 119.300 -0.006 0.000 2.482 166 C HA 0.189 0.977 4.460 -6.120 0.000 0.378 166 C C 1.938 176.950 174.990 0.036 0.000 1.284 166 C CA -0.053 58.985 59.018 0.034 0.000 1.826 166 C CB 0.016 27.771 27.740 0.025 0.000 2.473 166 C HN 0.986 nan 8.230 nan 0.000 0.562 167 T N 2.149 116.752 114.554 0.082 0.000 3.113 167 T HA -0.043 0.635 4.350 -6.120 0.000 0.263 167 T C 1.423 176.168 174.700 0.075 0.000 1.143 167 T CA 1.443 63.599 62.100 0.093 0.000 1.090 167 T CB -0.019 68.963 68.868 0.189 0.000 0.922 167 T HN 0.651 nan 8.240 nan 0.000 0.521 168 S N 0.657 116.394 115.700 0.063 0.000 2.438 168 S HA 0.078 0.876 4.470 -6.120 0.000 0.220 168 S C 2.291 176.908 174.600 0.029 0.000 1.045 168 S CA 0.511 58.739 58.200 0.047 0.000 0.940 168 S CB -0.226 63.001 63.200 0.046 0.000 0.863 168 S HN 0.897 nan 8.310 nan 0.000 0.539 169 C N 0.702 120.015 119.300 0.022 0.000 2.735 169 C HA 0.637 1.425 4.460 -6.120 0.000 0.271 169 C C 1.868 176.859 174.990 0.001 0.000 1.281 169 C CA 0.164 59.188 59.018 0.010 0.000 1.719 169 C CB -0.514 27.230 27.740 0.007 0.000 2.024 169 C HN 0.690 nan 8.230 nan 0.000 0.566 170 G N 0.899 109.698 108.800 -0.001 0.000 2.157 170 G HA2 -0.200 0.088 3.960 -6.120 0.000 0.248 170 G HA3 -0.200 0.088 3.960 -6.120 0.000 0.248 170 G C -0.041 174.838 174.900 -0.035 0.000 0.979 170 G CA 0.234 45.325 45.100 -0.015 0.000 0.650 170 G HN 0.805 nan 8.290 nan 0.000 0.529 171 V N 1.185 121.079 119.914 -0.035 0.000 2.521 171 V HA 0.360 0.808 4.120 -6.120 0.000 0.286 171 V C 1.018 177.055 176.094 -0.095 0.000 1.034 171 V CA -0.140 62.127 62.300 -0.055 0.000 1.045 171 V CB 1.591 33.392 31.823 -0.037 0.000 0.974 171 V HN 0.275 nan 8.190 nan 0.000 0.480 172 V N 5.417 125.239 119.914 -0.153 0.000 2.383 172 V HA 0.736 1.183 4.120 -6.120 0.000 0.275 172 V C 0.441 176.420 176.094 -0.191 0.000 1.036 172 V CA -0.157 61.980 62.300 -0.272 0.000 0.889 172 V CB 1.111 32.631 31.823 -0.505 0.000 0.985 172 V HN 1.011 nan 8.190 nan 0.000 0.459 173 A N 4.114 126.841 122.820 -0.155 0.000 2.413 173 A HA 0.745 1.393 4.320 -6.120 0.000 0.307 173 A C -0.423 177.116 177.584 -0.075 0.000 1.087 173 A CA -0.799 51.188 52.037 -0.084 0.000 0.750 173 A CB 1.113 20.087 19.000 -0.043 0.000 1.296 173 A HN 0.780 nan 8.150 nan 0.000 0.423 174 E N 1.441 121.622 120.200 -0.032 0.000 2.289 174 E HA 0.245 0.923 4.350 -6.120 0.000 0.278 174 E C -0.853 175.732 176.600 -0.024 0.000 1.032 174 E CA -0.270 56.113 56.400 -0.028 0.000 0.854 174 E CB 0.807 30.576 29.700 0.116 0.000 1.046 174 E HN 0.467 nan 8.360 nan 0.000 0.409 175 N N 3.110 121.727 118.700 -0.138 0.000 2.558 175 N HA 0.098 1.166 4.740 -6.120 0.000 0.285 175 N C -1.340 174.128 175.510 -0.070 0.000 1.112 175 N CA -0.180 52.851 53.050 -0.031 0.000 0.857 175 N CB 0.643 39.140 38.487 0.017 0.000 1.376 175 N HN 0.451 nan 8.380 nan 0.000 0.526 176 Y N 1.032 121.397 120.300 0.108 0.000 2.481 176 Y HA 0.307 1.192 4.550 -6.110 0.000 0.247 176 Y C 0.567 176.506 175.900 0.065 0.000 1.151 176 Y CA -0.276 57.862 58.100 0.063 0.000 1.238 176 Y CB 0.613 38.999 38.460 -0.122 0.000 1.179 176 Y HN 0.131 nan 8.280 nan 0.000 0.524 177 K N 1.376 121.892 120.400 0.193 0.000 2.451 177 K HA 0.134 0.782 4.320 -6.120 0.000 0.280 177 K C 0.237 176.922 176.600 0.143 0.000 1.020 177 K CA 0.086 56.452 56.287 0.131 0.000 1.008 177 K CB 0.647 33.197 32.500 0.084 0.000 0.917 177 K HN -0.045 nan 8.250 nan 0.000 0.478 178 S N 4.503 120.276 115.700 0.122 0.000 2.594 178 S HA 0.386 1.183 4.470 -6.120 0.000 0.322 178 S C -2.217 172.455 174.600 0.120 0.000 1.085 178 S CA -1.508 56.777 58.200 0.142 0.000 1.116 178 S CB 0.470 63.740 63.200 0.117 0.000 0.979 178 S HN 0.386 nan 8.310 nan 0.000 0.465 179 P HA 0.363 nan 4.420 nan 0.000 0.282 179 P C 1.130 178.488 177.300 0.096 0.000 1.259 179 P CA -0.825 62.396 63.100 0.201 0.000 0.826 179 P CB 0.702 32.480 31.700 0.131 0.000 1.064 180 I N 0.131 120.761 120.570 0.101 0.000 2.335 180 I HA -0.157 0.341 4.170 -6.120 0.000 0.251 180 I C 0.486 176.536 176.117 -0.112 0.000 1.129 180 I CA 1.319 62.610 61.300 -0.016 0.000 1.402 180 I CB 0.039 37.992 38.000 -0.078 0.000 1.069 180 I HN 0.525 nan 8.210 nan 0.000 0.424 181 C N -2.549 116.662 119.300 -0.149 0.000 2.994 181 C HA 0.527 1.315 4.460 -6.120 0.000 0.305 181 C C -1.517 173.404 174.990 -0.115 0.000 1.251 181 C CA -1.557 57.373 59.018 -0.146 0.000 1.478 181 C CB 1.010 28.623 27.740 -0.213 0.000 1.922 181 C HN 0.084 nan 8.230 nan 0.000 0.472 182 P HA -0.072 nan 4.420 nan 0.000 0.218 182 P C 1.595 178.856 177.300 -0.064 0.000 1.148 182 P CA 2.839 65.907 63.100 -0.054 0.000 0.822 182 P CB -0.154 31.525 31.700 -0.035 0.000 0.784 183 A N -0.171 122.601 122.820 -0.079 0.000 2.024 183 A HA -0.111 0.537 4.320 -6.120 0.000 0.220 183 A C 2.216 179.745 177.584 -0.092 0.000 1.164 183 A CA 1.212 53.208 52.037 -0.070 0.000 0.643 183 A CB -1.493 17.467 19.000 -0.067 0.000 0.806 183 A HN 0.193 nan 8.150 nan 0.000 0.451 184 L N -0.274 120.846 121.223 -0.172 0.000 2.591 184 L HA 0.077 0.745 4.340 -6.120 0.000 0.228 184 L C 1.270 177.944 176.870 -0.326 0.000 1.133 184 L CA -0.036 54.619 54.840 -0.308 0.000 0.880 184 L CB -0.003 41.733 42.059 -0.538 0.000 1.033 184 L HN 0.320 nan 8.230 nan 0.000 0.450 185 S N 0.624 116.242 115.700 -0.137 0.000 2.596 185 S HA 0.167 0.964 4.470 -6.120 0.000 0.298 185 S C 1.407 176.035 174.600 0.046 0.000 1.255 185 S CA 0.673 58.867 58.200 -0.010 0.000 1.083 185 S CB 0.037 63.243 63.200 0.011 0.000 0.837 185 S HN 0.660 nan 8.310 nan 0.000 0.499 186 G N 4.006 112.886 108.800 0.133 0.000 2.168 186 G HA2 -0.206 0.082 3.960 -6.120 0.000 0.263 186 G HA3 -0.206 0.082 3.960 -6.120 0.000 0.263 186 G C 0.101 175.106 174.900 0.176 0.000 0.977 186 G CA 0.501 45.691 45.100 0.151 0.000 0.659 186 G HN 0.680 nan 8.290 nan 0.000 0.533 187 K N -0.511 120.006 120.400 0.195 0.000 2.210 187 K HA 0.706 1.354 4.320 -6.120 0.000 0.236 187 K C 1.241 178.101 176.600 0.434 0.000 1.016 187 K CA -0.008 56.418 56.287 0.232 0.000 0.913 187 K CB 0.957 33.535 32.500 0.130 0.000 1.141 187 K HN 1.197 nan 8.250 nan 0.000 0.462 188 G N -0.615 108.457 108.800 0.453 0.000 2.144 188 G HA2 -0.232 0.055 3.960 -6.120 0.000 0.218 188 G HA3 -0.232 0.055 3.960 -6.120 0.000 0.218 188 G C 0.254 175.463 174.900 0.514 0.000 0.988 188 G CA 0.058 45.537 45.100 0.631 0.000 0.659 188 G HN 0.781 nan 8.290 nan 0.000 0.522 189 A N 0.897 123.884 122.820 0.278 0.000 2.546 189 A HA 0.549 1.197 4.320 -6.120 0.000 0.243 189 A C -0.004 177.466 177.584 -0.190 0.000 1.063 189 A CA 0.182 52.266 52.037 0.077 0.000 0.757 189 A CB 0.469 19.505 19.000 0.059 0.000 0.991 189 A HN 0.203 nan 8.150 nan 0.000 0.503 190 P HA 0.035 nan 4.420 nan 0.000 0.245 190 P C -0.072 176.973 177.300 -0.425 0.000 1.206 190 P CA 0.398 63.151 63.100 -0.579 0.000 0.781 190 P CB 0.167 31.678 31.700 -0.315 0.000 0.994 191 E N 1.978 122.019 120.200 -0.264 0.000 2.376 191 E HA 0.159 0.837 4.350 -6.120 0.000 0.266 191 E C -2.205 174.243 176.600 -0.252 0.000 1.009 191 E CA -1.789 54.495 56.400 -0.194 0.000 0.902 191 E CB -0.683 28.950 29.700 -0.112 0.000 0.972 191 E HN 0.231 nan 8.360 nan 0.000 0.439 192 P HA 0.060 nan 4.420 nan 0.000 0.269 192 P C 0.732 177.924 177.300 -0.181 0.000 1.209 192 P CA 0.700 63.648 63.100 -0.252 0.000 0.776 192 P CB 0.804 32.363 31.700 -0.236 0.000 0.876 193 G N 1.198 109.898 108.800 -0.166 0.000 2.241 193 G HA2 -0.232 0.056 3.960 -6.120 0.000 0.244 193 G HA3 -0.232 0.056 3.960 -6.120 0.000 0.244 193 G C 0.284 175.139 174.900 -0.075 0.000 0.998 193 G CA 0.129 45.166 45.100 -0.104 0.000 0.621 193 G HN 0.617 nan 8.290 nan 0.000 0.519 194 T N 3.220 117.717 114.554 -0.096 0.000 2.871 194 T HA 0.395 1.073 4.350 -6.120 0.000 0.296 194 T C 0.886 175.576 174.700 -0.017 0.000 0.998 194 T CA 0.752 62.817 62.100 -0.059 0.000 1.162 194 T CB 0.794 69.606 68.868 -0.094 0.000 0.947 194 T HN 0.761 nan 8.240 nan 0.000 0.536 195 Q N 2.431 122.240 119.800 0.015 0.000 2.361 195 Q HA 0.134 0.802 4.340 -6.120 0.000 0.276 195 Q C -0.688 175.359 176.000 0.078 0.000 1.022 195 Q CA -0.690 55.139 55.803 0.043 0.000 0.898 195 Q CB 0.454 29.215 28.738 0.038 0.000 1.246 195 Q HN 0.410 nan 8.270 nan 0.000 0.410 196 D N 1.395 121.857 120.400 0.103 0.000 2.455 196 D HA 0.074 1.042 4.640 -6.120 0.000 0.241 196 D C 0.744 177.108 176.300 0.107 0.000 1.138 196 D CA 0.491 54.570 54.000 0.132 0.000 0.877 196 D CB 1.207 42.083 40.800 0.126 0.000 1.187 196 D HN 0.724 nan 8.370 nan 0.000 0.451 197 A N 1.861 124.757 122.820 0.127 0.000 2.015 197 A HA -0.107 0.541 4.320 -6.120 0.000 0.219 197 A C 1.119 178.744 177.584 0.068 0.000 1.163 197 A CA 0.845 52.940 52.037 0.097 0.000 0.646 197 A CB -0.225 18.842 19.000 0.113 0.000 0.806 197 A HN 0.548 nan 8.150 nan 0.000 0.448 198 S N -1.030 114.710 115.700 0.068 0.000 3.477 198 S HA -0.171 0.627 4.470 -6.120 0.000 0.371 198 S C -0.007 174.610 174.600 0.027 0.000 0.965 198 S CA 0.754 58.978 58.200 0.040 0.000 1.239 198 S CB -1.701 61.518 63.200 0.031 0.000 0.918 198 S HN 0.503 nan 8.310 nan 0.000 0.498 199 I N 2.935 123.524 120.570 0.033 0.000 2.396 199 I HA 0.212 0.710 4.170 -6.120 0.000 0.289 199 I C -1.429 174.691 176.117 0.006 0.000 1.056 199 I CA -2.111 59.199 61.300 0.017 0.000 1.365 199 I CB 0.497 38.507 38.000 0.016 0.000 1.407 199 I HN 0.068 nan 8.210 nan 0.000 0.509 200 P HA -0.055 nan 4.420 nan 0.000 0.267 200 P C 1.131 178.425 177.300 -0.011 0.000 1.200 200 P CA -0.137 62.957 63.100 -0.011 0.000 0.772 200 P CB 0.652 32.345 31.700 -0.011 0.000 0.855 201 V N 0.992 120.897 119.914 -0.016 0.000 2.380 201 V HA -0.289 0.159 4.120 -6.120 0.000 0.251 201 V C 1.905 177.999 176.094 0.000 0.000 1.063 201 V CA 1.972 64.267 62.300 -0.008 0.000 1.055 201 V CB -1.795 30.015 31.823 -0.022 0.000 0.657 201 V HN 0.362 nan 8.190 nan 0.000 0.455 202 E N 0.743 120.939 120.200 -0.006 0.000 2.209 202 E HA -0.130 0.548 4.350 -6.120 0.000 0.196 202 E C 2.056 178.646 176.600 -0.018 0.000 0.993 202 E CA 1.327 57.723 56.400 -0.007 0.000 0.819 202 E CB -0.323 29.372 29.700 -0.007 0.000 0.745 202 E HN 0.676 nan 8.360 nan 0.000 0.477 203 K N -0.194 120.191 120.400 -0.024 0.000 2.374 203 K HA 0.183 0.831 4.320 -6.120 0.000 0.196 203 K C 0.235 176.791 176.600 -0.073 0.000 1.023 203 K CA -0.119 56.144 56.287 -0.041 0.000 1.103 203 K CB 0.447 32.927 32.500 -0.032 0.000 0.848 203 K HN 0.083 nan 8.250 nan 0.000 0.528 204 L N 1.622 122.802 121.223 -0.071 0.000 2.479 204 L HA 0.201 0.869 4.340 -6.120 0.000 0.249 204 L C -2.165 174.576 176.870 -0.215 0.000 1.178 204 L CA -2.264 52.483 54.840 -0.155 0.000 0.811 204 L CB -0.018 42.016 42.059 -0.042 0.000 1.187 204 L HN -0.232 nan 8.230 nan 0.000 0.480 205 P HA 0.040 nan 4.420 nan 0.000 0.262 205 P C -1.167 176.071 177.300 -0.102 0.000 1.199 205 P CA 0.267 63.163 63.100 -0.340 0.000 0.763 205 P CB 0.377 31.680 31.700 -0.661 0.000 0.790 206 R N 2.344 122.808 120.500 -0.059 0.000 2.732 206 R HA 0.376 1.044 4.340 -6.120 0.000 0.278 206 R C -0.263 176.041 176.300 0.007 0.000 0.976 206 R CA -0.959 55.142 56.100 0.001 0.000 0.963 206 R CB 0.741 31.039 30.300 -0.004 0.000 1.150 206 R HN 0.435 nan 8.270 nan 0.000 0.478 207 C N 1.208 120.523 119.300 0.026 0.000 2.662 207 C HA 0.090 0.878 4.460 -6.120 0.000 0.420 207 C C 1.119 176.113 174.990 0.007 0.000 1.314 207 C CA 0.172 59.201 59.018 0.019 0.000 1.963 207 C CB -0.466 27.289 27.740 0.025 0.000 2.686 207 C HN 0.763 nan 8.230 nan 0.000 0.609 208 E N 1.446 121.647 120.200 0.002 0.000 2.501 208 E HA 0.071 0.749 4.350 -6.120 0.000 0.201 208 E C 0.088 176.688 176.600 -0.001 0.000 1.016 208 E CA -0.112 56.288 56.400 -0.001 0.000 0.920 208 E CB 0.252 29.950 29.700 -0.003 0.000 1.023 208 E HN 0.692 nan 8.360 nan 0.000 0.474 209 E N 1.200 121.401 120.200 0.000 0.000 2.414 209 E HA 0.093 0.771 4.350 -6.120 0.000 0.263 209 E C -0.064 176.537 176.600 0.001 0.000 1.000 209 E CA -0.063 56.336 56.400 -0.001 0.000 0.914 209 E CB 0.780 30.479 29.700 -0.001 0.000 0.948 209 E HN 0.141 nan 8.360 nan 0.000 0.444 210 A N 2.110 124.930 122.820 -0.000 0.000 2.545 210 A HA 0.346 0.994 4.320 -6.120 0.000 0.253 210 A C 1.354 178.939 177.584 0.002 0.000 1.074 210 A CA 0.768 52.806 52.037 0.000 0.000 0.760 210 A CB -0.490 18.510 19.000 -0.001 0.000 1.005 210 A HN 0.799 nan 8.150 nan 0.000 0.506 211 G N 0.676 109.478 108.800 0.003 0.000 2.179 211 G HA2 -0.352 -0.064 3.960 -6.120 0.000 0.260 211 G HA3 -0.352 -0.064 3.960 -6.120 0.000 0.260 211 G C 1.135 176.038 174.900 0.007 0.000 0.977 211 G CA 0.878 45.981 45.100 0.004 0.000 0.641 211 G HN 1.433 nan 8.290 nan 0.000 0.533 212 C N -0.458 118.846 119.300 0.007 0.000 4.332 212 C HA 0.564 1.352 4.460 -6.120 0.000 0.287 212 C C 2.796 177.795 174.990 0.015 0.000 1.377 212 C CA 2.548 61.573 59.018 0.012 0.000 1.723 212 C CB -0.690 27.058 27.740 0.012 0.000 2.124 212 C HN 2.376 nan 8.230 nan 0.000 0.554 213 G N 0.116 108.926 108.800 0.015 0.000 2.143 213 G HA2 -0.036 0.252 3.960 -6.120 0.000 0.248 213 G HA3 -0.036 0.252 3.960 -6.120 0.000 0.248 213 G C 0.431 175.348 174.900 0.029 0.000 0.991 213 G CA 0.601 45.711 45.100 0.017 0.000 0.689 213 G HN 1.178 nan 8.290 nan 0.000 0.522 214 G N -0.869 107.954 108.800 0.038 0.000 2.636 214 G HA2 0.561 0.849 3.960 -6.120 0.000 0.246 214 G HA3 0.561 0.849 3.960 -6.120 0.000 0.246 214 G C 0.257 175.210 174.900 0.088 0.000 1.216 214 G CA -0.051 45.085 45.100 0.060 0.000 0.854 214 G HN 1.133 nan 8.290 nan 0.000 0.572 215 L N 0.565 121.865 121.223 0.128 0.000 2.360 215 L HA 0.400 1.068 4.340 -6.120 0.000 0.276 215 L C 0.128 177.170 176.870 0.286 0.000 1.121 215 L CA -0.151 54.813 54.840 0.207 0.000 0.845 215 L CB 0.416 42.614 42.059 0.232 0.000 1.143 215 L HN 0.329 nan 8.230 nan 0.000 0.452 216 L N 5.883 127.308 121.223 0.336 0.000 2.375 216 L HA 0.544 1.212 4.340 -6.120 0.000 0.271 216 L C 0.258 177.502 176.870 0.623 0.000 1.107 216 L CA -0.602 54.464 54.840 0.376 0.000 0.806 216 L CB 0.845 43.080 42.059 0.294 0.000 1.146 216 L HN 0.729 nan 8.230 nan 0.000 0.447 217 R N 1.725 122.329 120.500 0.173 0.000 2.854 217 R HA 0.658 1.326 4.340 -6.120 0.000 0.271 217 R C -2.873 173.161 176.300 -0.444 0.000 0.996 217 R CA -2.273 53.572 56.100 -0.425 0.000 0.961 217 R CB 0.778 30.479 30.300 -0.998 0.000 1.182 217 R HN 0.180 nan 8.270 nan 0.000 0.479 218 P HA -0.074 nan 4.420 nan 0.000 0.264 218 P C -0.848 176.048 177.300 -0.673 0.000 1.183 218 P CA 0.197 62.854 63.100 -0.738 0.000 0.763 218 P CB 0.245 31.252 31.700 -1.154 0.000 0.807 219 H N 3.524 122.299 119.070 -0.492 0.000 2.966 219 H HA 0.302 1.185 4.556 -6.121 0.000 0.217 219 H C -0.744 174.312 175.328 -0.453 0.000 1.906 219 H CA 0.087 55.876 56.048 -0.432 0.000 1.351 219 H CB -0.985 28.622 29.762 -0.259 0.000 1.722 219 H HN -0.031 nan 8.280 nan 0.000 0.562 220 V N 3.065 122.492 119.914 -0.812 0.000 2.656 220 V HA 0.172 0.620 4.120 -6.120 0.000 0.307 220 V C -0.275 175.336 176.094 -0.804 0.000 1.051 220 V CA -1.145 60.739 62.300 -0.695 0.000 0.893 220 V CB 2.293 33.770 31.823 -0.577 0.000 0.999 220 V HN 0.169 nan 8.190 nan 0.000 0.426 221 V N 4.263 123.910 119.914 -0.445 0.000 2.446 221 V HA 0.163 0.611 4.120 -6.120 0.000 0.276 221 V C -0.273 175.701 176.094 -0.200 0.000 1.030 221 V CA -0.142 61.974 62.300 -0.307 0.000 1.033 221 V CB 0.166 31.943 31.823 -0.077 0.000 0.993 221 V HN 0.718 nan 8.190 nan 0.000 0.477 222 W N 3.378 124.544 121.300 -0.225 0.000 2.485 222 W HA 0.558 1.483 4.660 -6.225 0.000 0.364 222 W C 0.120 176.518 176.519 -0.202 0.000 1.171 222 W CA -2.146 55.066 57.345 -0.221 0.000 1.304 222 W CB 0.453 29.844 29.460 -0.115 0.000 1.335 222 W HN 0.373 nan 8.180 nan 0.000 0.643 223 F N 1.382 121.432 119.950 0.166 0.000 2.607 223 F HA 0.289 1.134 4.527 -6.138 0.000 0.374 223 F C 1.562 177.399 175.800 0.062 0.000 1.104 223 F CA 2.328 60.360 58.000 0.053 0.000 1.296 223 F CB -0.202 38.796 39.000 -0.004 0.000 1.085 223 F HN 0.648 nan 8.300 nan 0.000 0.584 224 G N 1.580 110.501 108.800 0.203 0.000 2.299 224 G HA2 -0.256 0.032 3.960 -6.120 0.000 0.237 224 G HA3 -0.256 0.032 3.960 -6.120 0.000 0.237 224 G C 0.060 175.014 174.900 0.089 0.000 1.027 224 G CA -0.142 45.035 45.100 0.128 0.000 0.619 224 G HN 0.588 nan 8.290 nan 0.000 0.513 225 E N 1.359 121.610 120.200 0.084 0.000 2.283 225 E HA 0.394 1.072 4.350 -6.120 0.000 0.278 225 E C -0.131 176.483 176.600 0.024 0.000 1.027 225 E CA -0.805 55.620 56.400 0.041 0.000 0.843 225 E CB 0.774 30.480 29.700 0.011 0.000 1.062 225 E HN 0.214 nan 8.360 nan 0.000 0.401 226 N N 2.038 120.750 118.700 0.021 0.000 2.482 226 N HA 0.111 1.179 4.740 -6.120 0.000 0.260 226 N C -0.261 175.262 175.510 0.022 0.000 1.236 226 N CA -0.071 52.997 53.050 0.030 0.000 0.938 226 N CB 0.599 39.104 38.487 0.030 0.000 1.128 226 N HN 0.338 nan 8.380 nan 0.000 0.448 227 L N 0.868 122.123 121.223 0.054 0.000 2.461 227 L HA 0.026 0.694 4.340 -6.120 0.000 0.272 227 L C 0.920 177.802 176.870 0.021 0.000 1.197 227 L CA -0.368 54.501 54.840 0.048 0.000 0.836 227 L CB 0.130 42.246 42.059 0.095 0.000 1.105 227 L HN 0.432 nan 8.230 nan 0.000 0.477 228 D N 4.493 124.890 120.400 -0.005 0.000 2.502 228 D HA -0.027 0.941 4.640 -6.120 0.000 0.249 228 D C -1.298 175.008 176.300 0.011 0.000 1.188 228 D CA -1.362 52.635 54.000 -0.004 0.000 0.890 228 D CB 1.099 41.893 40.800 -0.010 0.000 1.140 228 D HN 0.262 nan 8.370 nan 0.000 0.505 229 P HA -0.190 nan 4.420 nan 0.000 0.216 229 P C 0.974 178.282 177.300 0.013 0.000 1.150 229 P CA 1.334 64.445 63.100 0.019 0.000 0.837 229 P CB 0.107 31.817 31.700 0.017 0.000 0.786 230 A N -0.182 122.643 122.820 0.007 0.000 1.930 230 A HA -0.131 0.517 4.320 -6.120 0.000 0.217 230 A C 2.374 179.955 177.584 -0.005 0.000 1.175 230 A CA 1.244 53.282 52.037 0.002 0.000 0.627 230 A CB -1.412 17.588 19.000 0.000 0.000 0.815 230 A HN 0.123 nan 8.150 nan 0.000 0.443 231 I N -0.405 120.160 120.570 -0.008 0.000 2.202 231 I HA -0.232 0.265 4.170 -6.120 0.000 0.242 231 I C 2.361 178.460 176.117 -0.030 0.000 1.091 231 I CA 1.067 62.352 61.300 -0.024 0.000 1.368 231 I CB -0.405 37.579 38.000 -0.028 0.000 1.058 231 I HN 0.276 nan 8.210 nan 0.000 0.410 232 L N 0.474 121.697 121.223 0.000 0.000 2.079 232 L HA -0.248 0.420 4.340 -6.120 0.000 0.210 232 L C 2.585 179.461 176.870 0.011 0.000 1.081 232 L CA 1.462 56.316 54.840 0.024 0.000 0.752 232 L CB -0.595 41.508 42.059 0.072 0.000 0.896 232 L HN 0.348 nan 8.230 nan 0.000 0.433 233 E N 0.360 120.566 120.200 0.010 0.000 2.058 233 E HA -0.300 0.378 4.350 -6.120 0.000 0.194 233 E C 2.091 178.690 176.600 -0.003 0.000 0.997 233 E CA 1.653 58.059 56.400 0.010 0.000 0.801 233 E CB 0.050 29.755 29.700 0.010 0.000 0.746 233 E HN 0.422 nan 8.360 nan 0.000 0.450 234 E N -0.413 119.776 120.200 -0.020 0.000 2.051 234 E HA -0.176 0.502 4.350 -6.120 0.000 0.192 234 E C 2.109 178.676 176.600 -0.055 0.000 0.991 234 E CA 1.312 57.693 56.400 -0.031 0.000 0.799 234 E CB 0.138 29.814 29.700 -0.039 0.000 0.748 234 E HN 0.130 nan 8.360 nan 0.000 0.449 235 V N 1.828 121.681 119.914 -0.102 0.000 2.252 235 V HA -0.302 0.146 4.120 -6.120 0.000 0.249 235 V C 1.817 177.827 176.094 -0.139 0.000 1.056 235 V CA 2.258 64.436 62.300 -0.204 0.000 1.022 235 V CB -0.549 31.054 31.823 -0.366 0.000 0.641 235 V HN 0.316 nan 8.190 nan 0.000 0.445 236 D N -0.654 119.714 120.400 -0.054 0.000 2.144 236 D HA -0.165 0.803 4.640 -6.120 0.000 0.199 236 D C 2.276 178.590 176.300 0.025 0.000 0.984 236 D CA 1.156 55.158 54.000 0.005 0.000 0.834 236 D CB -0.331 40.493 40.800 0.039 0.000 0.955 236 D HN 0.343 nan 8.370 nan 0.000 0.465 237 R N 0.711 121.235 120.500 0.041 0.000 2.081 237 R HA -0.124 0.544 4.340 -6.120 0.000 0.235 237 R C 1.770 178.171 176.300 0.168 0.000 1.131 237 R CA 1.046 57.219 56.100 0.122 0.000 0.960 237 R CB 0.168 30.515 30.300 0.077 0.000 0.856 237 R HN 0.079 nan 8.270 nan 0.000 0.436 238 E N 0.841 121.075 120.200 0.056 0.000 2.077 238 E HA -0.195 0.483 4.350 -6.120 0.000 0.193 238 E C 2.163 178.700 176.600 -0.104 0.000 0.989 238 E CA 1.088 57.500 56.400 0.020 0.000 0.800 238 E CB -0.287 29.424 29.700 0.018 0.000 0.746 238 E HN 0.412 nan 8.360 nan 0.000 0.452 239 L N 0.599 121.779 121.223 -0.073 0.000 2.083 239 L HA -0.111 0.557 4.340 -6.120 0.000 0.209 239 L C 2.556 179.383 176.870 -0.072 0.000 1.083 239 L CA 1.085 55.883 54.840 -0.071 0.000 0.752 239 L CB -0.591 41.453 42.059 -0.024 0.000 0.899 239 L HN 0.047 nan 8.230 nan 0.000 0.433 240 A N -0.599 122.192 122.820 -0.047 0.000 1.969 240 A HA -0.203 0.444 4.320 -6.120 0.000 0.218 240 A C 1.819 179.253 177.584 -0.250 0.000 1.169 240 A CA 1.629 53.591 52.037 -0.124 0.000 0.635 240 A CB -0.610 18.317 19.000 -0.122 0.000 0.810 240 A HN 0.483 nan 8.150 nan 0.000 0.445 241 H N -1.571 117.408 119.070 -0.152 0.000 2.654 241 H HA 0.131 1.015 4.556 -6.121 0.000 0.264 241 H C 1.239 176.367 175.328 -0.333 0.000 0.954 241 H CA 0.173 56.123 56.048 -0.164 0.000 1.199 241 H CB -0.152 29.590 29.762 -0.035 0.000 1.446 241 H HN 0.649 nan 8.280 nan 0.000 0.516 242 C N 1.919 120.956 119.300 -0.438 0.000 2.679 242 C HA 0.101 0.889 4.460 -6.120 0.000 0.417 242 C C 1.295 176.213 174.990 -0.120 0.000 1.302 242 C CA -0.298 58.467 59.018 -0.421 0.000 1.973 242 C CB 0.673 28.228 27.740 -0.309 0.000 2.715 242 C HN 0.634 nan 8.230 nan 0.000 0.628 243 D N 0.648 121.036 120.400 -0.020 0.000 2.433 243 D HA 0.327 1.295 4.640 -6.120 0.000 0.211 243 D C -0.235 176.077 176.300 0.020 0.000 1.114 243 D CA -0.004 54.003 54.000 0.010 0.000 0.837 243 D CB -0.080 40.746 40.800 0.044 0.000 0.984 243 D HN 0.537 nan 8.370 nan 0.000 0.505 244 L N 0.111 121.361 121.223 0.045 0.000 2.549 244 L HA 0.477 1.145 4.340 -6.120 0.000 0.259 244 L C -2.148 174.794 176.870 0.120 0.000 0.934 244 L CA -0.826 54.068 54.840 0.090 0.000 0.865 244 L CB 2.142 44.285 42.059 0.141 0.000 1.352 244 L HN 0.123 nan 8.230 nan 0.000 0.410 245 C N 5.344 124.734 119.300 0.150 0.000 2.441 245 C HA 0.852 1.640 4.460 -6.120 0.000 0.318 245 C C -1.191 173.940 174.990 0.235 0.000 1.222 245 C CA -0.592 58.519 59.018 0.155 0.000 1.474 245 C CB 0.670 28.475 27.740 0.107 0.000 2.125 245 C HN 0.740 nan 8.230 nan 0.000 0.479 246 L N 5.846 127.204 121.223 0.224 0.000 2.346 246 L HA 0.673 1.341 4.340 -6.120 0.000 0.276 246 L C -0.247 176.747 176.870 0.207 0.000 1.006 246 L CA -0.186 54.816 54.840 0.270 0.000 0.817 246 L CB 1.978 44.174 42.059 0.229 0.000 1.272 246 L HN 0.510 nan 8.230 nan 0.000 0.421 247 V N 3.860 123.923 119.914 0.249 0.000 2.378 247 V HA 0.646 1.094 4.120 -6.120 0.000 0.288 247 V C -0.468 175.767 176.094 0.235 0.000 1.016 247 V CA -0.802 61.616 62.300 0.197 0.000 0.840 247 V CB 1.838 33.761 31.823 0.167 0.000 0.994 247 V HN 0.507 nan 8.190 nan 0.000 0.431 248 V N 1.668 121.680 119.914 0.164 0.000 2.588 248 V HA 0.968 1.416 4.120 -6.120 0.000 0.304 248 V C 0.756 176.918 176.094 0.114 0.000 1.042 248 V CA 0.084 62.471 62.300 0.145 0.000 0.877 248 V CB 1.019 32.858 31.823 0.026 0.000 0.996 248 V HN 1.402 nan 8.190 nan 0.000 0.425 249 G N 2.025 110.895 108.800 0.116 0.000 2.153 249 G HA2 -0.140 0.148 3.960 -6.120 0.000 0.252 249 G HA3 -0.140 0.148 3.960 -6.120 0.000 0.252 249 G C 0.269 175.231 174.900 0.103 0.000 0.994 249 G CA 1.037 46.193 45.100 0.092 0.000 0.698 249 G HN 1.758 nan 8.290 nan 0.000 0.521 250 T N -1.693 112.931 114.554 0.116 0.000 2.661 250 T HA 0.706 1.384 4.350 -6.120 0.000 0.305 250 T C -0.336 174.430 174.700 0.110 0.000 1.441 250 T CA 1.031 63.195 62.100 0.106 0.000 0.999 250 T CB 1.194 70.120 68.868 0.097 0.000 1.650 250 T HN 1.560 nan 8.240 nan 0.000 0.489 251 S N -0.082 115.670 115.700 0.087 0.000 2.600 251 S HA 0.559 1.356 4.470 -6.120 0.000 0.300 251 S C 1.012 175.646 174.600 0.056 0.000 1.087 251 S CA 0.237 58.480 58.200 0.072 0.000 0.965 251 S CB 1.556 64.784 63.200 0.045 0.000 1.089 251 S HN 1.083 nan 8.310 nan 0.000 0.496 252 S N 0.400 116.127 115.700 0.046 0.000 2.603 252 S HA 0.013 0.811 4.470 -6.120 0.000 0.220 252 S C 1.289 175.896 174.600 0.011 0.000 0.967 252 S CA 0.338 58.557 58.200 0.032 0.000 0.920 252 S CB -0.770 62.453 63.200 0.039 0.000 0.773 252 S HN 1.406 nan 8.310 nan 0.000 0.529 253 V N -2.205 117.717 119.914 0.012 0.000 3.542 253 V HA 0.519 0.967 4.120 -6.120 0.000 0.296 253 V C 0.114 176.223 176.094 0.025 0.000 1.364 253 V CA -0.368 61.937 62.300 0.009 0.000 1.118 253 V CB -0.334 31.489 31.823 0.000 0.000 0.972 253 V HN 0.290 nan 8.190 nan 0.000 0.430 254 V N 0.201 120.137 119.914 0.037 0.000 2.876 254 V HA 0.431 0.879 4.120 -6.120 0.000 0.312 254 V C -0.668 175.476 176.094 0.084 0.000 1.085 254 V CA -1.168 61.176 62.300 0.072 0.000 0.945 254 V CB 2.359 34.229 31.823 0.079 0.000 1.017 254 V HN 0.425 nan 8.190 nan 0.000 0.428 255 Y N 6.823 127.128 120.300 0.008 0.000 2.610 255 Y HA 0.262 1.137 4.550 -6.125 0.000 0.332 255 Y C -1.369 174.561 175.900 0.051 0.000 1.201 255 Y CA -0.749 57.352 58.100 0.003 0.000 1.465 255 Y CB 1.331 39.805 38.460 0.023 0.000 1.283 255 Y HN 0.504 nan 8.280 nan 0.000 0.563 256 P HA 0.177 nan 4.420 nan 0.000 0.264 256 P C 0.716 177.708 177.300 -0.513 0.000 1.259 256 P CA 0.852 63.376 63.100 -0.960 0.000 0.841 256 P CB 0.368 31.449 31.700 -1.031 0.000 1.232 257 A N 1.095 123.798 122.820 -0.195 0.000 2.019 257 A HA 0.013 0.661 4.320 -6.120 0.000 0.219 257 A C 2.290 179.802 177.584 -0.120 0.000 1.164 257 A CA 1.669 53.675 52.037 -0.051 0.000 0.644 257 A CB -1.315 17.714 19.000 0.047 0.000 0.805 257 A HN 0.222 nan 8.150 nan 0.000 0.449 258 A N -0.661 122.074 122.820 -0.143 0.000 2.070 258 A HA -0.064 0.584 4.320 -6.120 0.000 0.220 258 A C 2.098 179.561 177.584 -0.202 0.000 1.159 258 A CA 1.553 53.524 52.037 -0.110 0.000 0.656 258 A CB -0.535 18.441 19.000 -0.041 0.000 0.800 258 A HN 0.559 nan 8.150 nan 0.000 0.453 259 M N -2.041 117.278 119.600 -0.468 0.000 2.319 259 M HA -0.000 0.808 4.480 -6.120 0.000 0.265 259 M C 1.137 177.140 176.300 -0.494 0.000 1.068 259 M CA 1.303 56.214 55.300 -0.649 0.000 1.118 259 M CB -0.084 31.788 32.600 -1.214 0.000 1.395 259 M HN 0.526 nan 8.290 nan 0.000 0.435 260 F N -1.445 118.494 119.950 -0.018 0.000 2.577 260 F HA 0.372 1.225 4.527 -6.123 0.000 0.276 260 F C 2.404 178.200 175.800 -0.007 0.000 1.032 260 F CA 0.231 58.220 58.000 -0.017 0.000 1.297 260 F CB -1.284 37.697 39.000 -0.030 0.000 1.061 260 F HN -0.075 nan 8.300 nan 0.000 0.680 261 A N 1.028 123.945 122.820 0.162 0.000 1.898 261 A HA -0.025 0.623 4.320 -6.120 0.000 0.216 261 A C -0.335 177.286 177.584 0.062 0.000 1.181 261 A CA 1.551 53.653 52.037 0.108 0.000 0.620 261 A CB -1.959 17.098 19.000 0.093 0.000 0.819 261 A HN 0.208 nan 8.150 nan 0.000 0.442 262 P HA -0.226 nan 4.420 nan 0.000 0.216 262 P C 1.563 178.875 177.300 0.021 0.000 1.150 262 P CA 1.614 64.725 63.100 0.019 0.000 0.837 262 P CB -0.168 31.535 31.700 0.004 0.000 0.786 263 Q N -0.065 119.755 119.800 0.034 0.000 2.230 263 Q HA -0.072 0.596 4.340 -6.120 0.000 0.202 263 Q C 1.992 178.004 176.000 0.019 0.000 0.963 263 Q CA 1.744 57.563 55.803 0.027 0.000 0.866 263 Q CB -1.570 27.192 28.738 0.038 0.000 0.931 263 Q HN 0.290 nan 8.270 nan 0.000 0.452 264 V N -0.862 119.070 119.914 0.030 0.000 2.323 264 V HA -0.007 0.440 4.120 -6.120 0.000 0.244 264 V C 2.528 178.624 176.094 0.004 0.000 1.041 264 V CA 1.554 63.862 62.300 0.013 0.000 1.025 264 V CB -1.266 30.571 31.823 0.024 0.000 0.656 264 V HN 0.275 nan 8.190 nan 0.000 0.451 265 A N 0.930 123.757 122.820 0.011 0.000 1.933 265 A HA 0.058 0.706 4.320 -6.120 0.000 0.218 265 A C 2.434 180.012 177.584 -0.011 0.000 1.175 265 A CA 2.320 54.356 52.037 -0.002 0.000 0.628 265 A CB -1.134 17.867 19.000 0.002 0.000 0.814 265 A HN 1.077 nan 8.150 nan 0.000 0.444 266 A N -0.976 121.840 122.820 -0.006 0.000 2.172 266 A HA -0.044 0.603 4.320 -6.120 0.000 0.216 266 A C 2.072 179.648 177.584 -0.013 0.000 1.154 266 A CA 1.388 53.419 52.037 -0.009 0.000 0.701 266 A CB -0.381 18.616 19.000 -0.005 0.000 0.789 266 A HN 0.507 nan 8.150 nan 0.000 0.465 267 R N -1.229 119.262 120.500 -0.015 0.000 2.317 267 R HA 0.224 0.892 4.340 -6.120 0.000 0.208 267 R C 1.194 177.480 176.300 -0.023 0.000 0.914 267 R CA 0.798 56.886 56.100 -0.021 0.000 1.060 267 R CB -0.120 30.164 30.300 -0.027 0.000 1.015 267 R HN 0.612 nan 8.270 nan 0.000 0.498 268 G N 0.290 109.075 108.800 -0.025 0.000 2.159 268 G HA2 -0.237 0.051 3.960 -6.120 0.000 0.256 268 G HA3 -0.237 0.051 3.960 -6.120 0.000 0.256 268 G C -0.055 174.815 174.900 -0.050 0.000 0.977 268 G CA 0.214 45.296 45.100 -0.031 0.000 0.652 268 G HN 0.168 nan 8.290 nan 0.000 0.531 269 V N 2.218 122.104 119.914 -0.047 0.000 2.508 269 V HA 0.364 0.812 4.120 -6.120 0.000 0.281 269 V C -1.308 174.747 176.094 -0.064 0.000 1.041 269 V CA -1.154 61.110 62.300 -0.060 0.000 1.016 269 V CB 1.210 33.013 31.823 -0.034 0.000 0.984 269 V HN 0.144 nan 8.190 nan 0.000 0.478 270 P HA 0.128 nan 4.420 nan 0.000 0.268 270 P C -0.778 176.583 177.300 0.102 0.000 1.204 270 P CA 0.086 63.150 63.100 -0.060 0.000 0.768 270 P CB 0.496 32.071 31.700 -0.209 0.000 0.842 271 V N 3.124 123.127 119.914 0.149 0.000 2.378 271 V HA 0.592 1.040 4.120 -6.120 0.000 0.288 271 V C 0.174 176.444 176.094 0.293 0.000 1.016 271 V CA -0.689 61.726 62.300 0.191 0.000 0.840 271 V CB 1.312 33.201 31.823 0.110 0.000 0.994 271 V HN 0.625 nan 8.190 nan 0.000 0.431 272 A N 4.145 127.182 122.820 0.362 0.000 2.271 272 A HA 0.704 1.352 4.320 -6.120 0.000 0.317 272 A C -0.263 177.445 177.584 0.207 0.000 1.245 272 A CA -0.501 51.723 52.037 0.311 0.000 0.857 272 A CB 0.632 19.838 19.000 0.343 0.000 1.175 272 A HN 0.814 nan 8.150 nan 0.000 0.512 273 E N 1.760 121.976 120.200 0.027 0.000 2.151 273 E HA 0.538 1.216 4.350 -6.120 0.000 0.275 273 E C -1.726 174.794 176.600 -0.132 0.000 0.936 273 E CA -0.254 56.203 56.400 0.096 0.000 0.777 273 E CB 0.900 30.706 29.700 0.176 0.000 1.108 273 E HN 0.556 nan 8.360 nan 0.000 0.401 274 F N 4.495 124.476 119.950 0.053 0.000 2.434 274 F HA 0.341 1.195 4.527 -6.121 0.000 0.355 274 F C 0.070 175.880 175.800 0.017 0.000 1.115 274 F CA -0.709 57.289 58.000 -0.004 0.000 1.010 274 F CB 0.879 39.855 39.000 -0.040 0.000 1.234 274 F HN 0.436 nan 8.300 nan 0.000 0.439 275 N N -1.579 117.197 118.700 0.127 0.000 3.179 275 N HA 0.285 1.353 4.740 -6.120 0.000 0.250 275 N C -0.392 175.182 175.510 0.108 0.000 1.507 275 N CA -0.817 52.316 53.050 0.139 0.000 0.883 275 N CB 0.791 39.382 38.487 0.174 0.000 1.435 275 N HN 0.114 nan 8.380 nan 0.000 0.532 276 T N -3.437 111.181 114.554 0.107 0.000 3.273 276 T HA 0.432 1.110 4.350 -6.120 0.000 0.254 276 T C 0.098 174.858 174.700 0.100 0.000 1.002 276 T CA 0.389 62.541 62.100 0.087 0.000 0.913 276 T CB -0.971 67.937 68.868 0.067 0.000 1.056 276 T HN 0.905 nan 8.240 nan 0.000 0.576 287 F N 1.025 120.919 119.950 -0.092 0.000 2.520 287 F HA 0.505 1.360 4.527 -6.121 0.000 0.322 287 F C -0.515 175.049 175.800 -0.393 0.000 1.103 287 F CA -0.754 57.069 58.000 -0.295 0.000 0.926 287 F CB 1.958 40.815 39.000 -0.239 0.000 1.154 287 F HN 0.109 nan 8.300 nan 0.000 0.453 288 H N 2.568 121.304 119.070 -0.557 0.000 2.840 288 H HA 0.573 1.456 4.556 -6.121 0.000 0.340 288 H C -1.970 172.906 175.328 -0.752 0.000 1.004 288 H CA -1.006 54.726 56.048 -0.526 0.000 1.288 288 H CB 0.822 30.421 29.762 -0.273 0.000 1.607 288 H HN 0.380 nan 8.280 nan 0.000 0.522 289 F N 3.455 122.846 119.950 -0.932 0.000 2.403 289 F HA 0.308 1.162 4.527 -6.121 0.000 0.355 289 F C 0.213 175.607 175.800 -0.677 0.000 1.119 289 F CA -0.652 56.895 58.000 -0.755 0.000 1.007 289 F CB 1.864 40.330 39.000 -0.890 0.000 1.194 289 F HN 0.506 nan 8.300 nan 0.000 0.443 290 Q N 1.967 121.584 119.800 -0.305 0.000 2.243 290 Q HA 0.677 1.345 4.340 -6.120 0.000 0.252 290 Q C 0.145 176.130 176.000 -0.025 0.000 0.909 290 Q CA -0.019 55.686 55.803 -0.164 0.000 0.922 290 Q CB 1.554 30.266 28.738 -0.044 0.000 1.215 290 Q HN 0.976 nan 8.270 nan 0.000 0.427 291 G N 2.992 111.799 108.800 0.012 0.000 2.355 291 G HA2 -0.046 0.242 3.960 -6.120 0.000 0.619 291 G HA3 -0.046 0.242 3.960 -6.120 0.000 0.619 291 G C -3.079 171.846 174.900 0.042 0.000 1.337 291 G CA -1.288 43.830 45.100 0.030 0.000 0.993 291 G HN 0.513 nan 8.290 nan 0.000 0.599 292 P HA 0.306 nan 4.420 nan 0.000 0.268 292 P C 1.130 178.440 177.300 0.016 0.000 1.205 292 P CA -0.381 62.733 63.100 0.023 0.000 0.771 292 P CB 0.771 32.479 31.700 0.012 0.000 0.858 293 C N 2.409 121.710 119.300 0.001 0.000 2.419 293 C HA -0.065 0.723 4.460 -6.120 0.000 0.281 293 C C 2.767 177.708 174.990 -0.083 0.000 1.336 293 C CA 1.653 60.648 59.018 -0.038 0.000 1.770 293 C CB -1.799 25.899 27.740 -0.071 0.000 1.929 293 C HN 0.782 nan 8.230 nan 0.000 0.509 294 G N 0.029 108.789 108.800 -0.067 0.000 2.470 294 G HA2 -0.138 0.150 3.960 -6.120 0.000 0.220 294 G HA3 -0.138 0.150 3.960 -6.120 0.000 0.220 294 G C 1.598 176.469 174.900 -0.048 0.000 1.121 294 G CA 1.657 46.720 45.100 -0.062 0.000 0.766 294 G HN 0.547 nan 8.290 nan 0.000 0.553 295 T N 0.157 114.690 114.554 -0.034 0.000 3.021 295 T HA -0.019 0.659 4.350 -6.120 0.000 0.245 295 T C 2.779 177.456 174.700 -0.039 0.000 1.028 295 T CA 1.541 63.625 62.100 -0.027 0.000 1.139 295 T CB -0.193 68.670 68.868 -0.008 0.000 0.884 295 T HN 0.456 nan 8.240 nan 0.000 0.457 296 T N 1.302 115.839 114.554 -0.028 0.000 2.937 296 T HA 0.213 0.891 4.350 -6.120 0.000 0.260 296 T C 2.074 176.695 174.700 -0.132 0.000 1.051 296 T CA 0.336 62.421 62.100 -0.025 0.000 1.141 296 T CB -0.611 68.345 68.868 0.148 0.000 0.879 296 T HN 0.176 nan 8.240 nan 0.000 0.459 297 L N 1.151 122.242 121.223 -0.219 0.000 2.056 297 L HA 0.065 0.733 4.340 -6.120 0.000 0.207 297 L C -0.405 176.315 176.870 -0.249 0.000 1.078 297 L CA 1.058 55.676 54.840 -0.370 0.000 0.749 297 L CB -1.480 40.350 42.059 -0.382 0.000 0.901 297 L HN 0.206 nan 8.230 nan 0.000 0.433 298 P HA -0.233 nan 4.420 nan 0.000 0.216 298 P C 1.415 178.647 177.300 -0.112 0.000 1.153 298 P CA 1.503 64.537 63.100 -0.110 0.000 0.858 298 P CB 0.084 31.740 31.700 -0.073 0.000 0.789 299 E N -0.677 119.452 120.200 -0.120 0.000 2.046 299 E HA -0.120 0.558 4.350 -6.120 0.000 0.190 299 E C 1.971 178.483 176.600 -0.146 0.000 0.982 299 E CA 0.978 57.313 56.400 -0.108 0.000 0.800 299 E CB -0.451 29.191 29.700 -0.096 0.000 0.756 299 E HN 0.036 nan 8.360 nan 0.000 0.449 300 A N 1.046 123.738 122.820 -0.213 0.000 1.933 300 A HA -0.087 0.561 4.320 -6.120 0.000 0.218 300 A C 1.986 179.317 177.584 -0.423 0.000 1.175 300 A CA 0.944 52.848 52.037 -0.222 0.000 0.628 300 A CB -0.363 18.450 19.000 -0.311 0.000 0.814 300 A HN 0.308 nan 8.150 nan 0.000 0.444 301 L N -0.520 120.433 121.223 -0.450 0.000 2.653 301 L HA 0.274 0.942 4.340 -6.120 0.000 0.231 301 L C 1.330 178.108 176.870 -0.154 0.000 1.153 301 L CA -0.195 54.316 54.840 -0.548 0.000 0.933 301 L CB -0.614 41.272 42.059 -0.288 0.000 1.175 301 L HN 0.392 nan 8.230 nan 0.000 0.473 302 A N 0.000 122.762 122.820 -0.096 0.000 2.254 302 A HA 0.000 0.648 4.320 -6.120 0.000 0.244 302 A CA 0.000 52.060 52.037 0.039 0.000 0.836 302 A CB 0.000 19.004 19.000 0.007 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486