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 2pe0_1_A DATA FIRST_RESID 74 DATA SEQUENCE PRKKRPEDFK FGKILGEGSF STVVLARELA TSREYAIKIL EKRHIIKENK DATA SEQUENCE VPYVTRERDV MSRLDHPFFV KLYFTFQDDE KLYFGLSYAK NGELLKYIRK DATA SEQUENCE IGSFDETCTR FYTAEIVSAL EYLHGKGIIH RDLKPENILL NEDMHIQITD DATA SEQUENCE FGTAKVLXXX XXXXXXXXFV GTAQYVSPEL LTEKSACKSS DLWALGCIIY DATA SEQUENCE QLVAGLPPFR AGNEYLIFQK IIKLEYDFPE KFFPKARDLV EKLLVLDATK DATA SEQUENCE RLGCEEMEGY GPLKAHPFFE SVTWENLHQQ TPPKLT 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 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P C 0.000 177.301 177.300 0.001 0.000 1.155 74 P CA 0.000 63.107 63.100 0.012 0.000 0.800 74 P CB 0.000 31.719 31.700 0.032 0.000 0.726 75 R N 1.754 122.241 120.500 -0.023 0.000 2.679 75 R HA 0.310 4.650 4.340 -0.001 0.000 0.268 75 R C 0.459 176.731 176.300 -0.047 0.000 1.044 75 R CA 0.103 56.182 56.100 -0.034 0.000 1.105 75 R CB 0.023 30.290 30.300 -0.054 0.000 0.989 75 R HN 0.591 nan 8.270 nan 0.000 0.447 76 K N 1.637 122.018 120.400 -0.032 0.000 2.448 76 K HA 0.056 4.376 4.320 -0.001 0.000 0.278 76 K C -0.327 176.189 176.600 -0.140 0.000 1.009 76 K CA 0.624 56.896 56.287 -0.024 0.000 0.995 76 K CB 0.476 32.987 32.500 0.019 0.000 0.917 76 K HN 0.658 nan 8.250 nan 0.000 0.481 77 K N 3.275 123.550 120.400 -0.209 0.000 2.154 77 K HA 0.330 4.649 4.320 -0.001 0.000 0.264 77 K C -0.161 175.864 176.600 -0.957 0.000 1.008 77 K CA -0.441 55.551 56.287 -0.491 0.000 0.937 77 K CB 1.074 33.265 32.500 -0.516 0.000 1.002 77 K HN 0.489 nan 8.250 nan 0.000 0.469 78 R N 1.163 121.115 120.500 -0.913 0.000 2.854 78 R HA 0.226 4.566 4.340 -0.001 0.000 0.271 78 R C -1.875 174.041 176.300 -0.639 0.000 0.994 78 R CA -2.006 53.551 56.100 -0.905 0.000 0.945 78 R CB 1.147 31.216 30.300 -0.385 0.000 1.194 78 R HN 0.364 nan 8.270 nan 0.000 0.476 79 P HA -0.157 nan 4.420 nan 0.000 0.219 79 P C 0.067 177.560 177.300 0.322 0.000 1.146 79 P CA 1.371 64.632 63.100 0.267 0.000 0.808 79 P CB 0.334 32.125 31.700 0.152 0.000 0.779 80 E N -0.097 120.144 120.200 0.068 0.000 2.333 80 E HA -0.130 4.220 4.350 -0.001 0.000 0.198 80 E C 1.379 177.937 176.600 -0.070 0.000 1.007 80 E CA 0.784 57.202 56.400 0.030 0.000 0.845 80 E CB -0.781 28.901 29.700 -0.030 0.000 0.766 80 E HN 0.302 nan 8.360 nan 0.000 0.507 81 D N -0.565 119.706 120.400 -0.214 0.000 2.363 81 D HA -0.007 4.633 4.640 -0.001 0.000 0.226 81 D C -0.352 175.496 176.300 -0.754 0.000 1.020 81 D CA 0.608 54.282 54.000 -0.543 0.000 0.892 81 D CB 0.135 40.424 40.800 -0.850 0.000 0.900 81 D HN 0.119 nan 8.370 nan 0.000 0.531 82 F N 0.098 119.950 119.950 -0.163 0.000 2.577 82 F HA 0.320 4.847 4.527 -0.001 0.000 0.318 82 F C 0.577 176.257 175.800 -0.200 0.000 1.065 82 F CA -1.201 56.632 58.000 -0.279 0.000 0.929 82 F CB 1.873 40.475 39.000 -0.663 0.000 1.237 82 F HN -0.525 nan 8.300 nan 0.000 0.468 83 K N 2.856 123.261 120.400 0.009 0.000 2.292 83 K HA 0.429 4.748 4.320 -0.001 0.000 0.270 83 K C -1.389 175.217 176.600 0.010 0.000 1.062 83 K CA -0.308 56.012 56.287 0.054 0.000 0.916 83 K CB 0.373 32.900 32.500 0.044 0.000 1.166 83 K HN 0.463 nan 8.250 nan 0.000 0.458 84 F N 1.741 121.776 119.950 0.141 0.000 2.389 84 F HA 0.335 4.862 4.527 -0.000 0.000 0.337 84 F C 1.346 177.187 175.800 0.068 0.000 1.112 84 F CA 0.475 58.539 58.000 0.107 0.000 1.192 84 F CB 1.502 40.565 39.000 0.106 0.000 1.185 84 F HN 0.679 nan 8.300 nan 0.000 0.552 85 G N 1.520 110.452 108.800 0.219 0.000 3.302 85 G HA2 0.381 4.340 3.960 -0.001 0.000 0.170 85 G HA3 0.381 4.340 3.960 -0.001 0.000 0.170 85 G C -0.996 173.971 174.900 0.112 0.000 1.119 85 G CA -0.941 44.234 45.100 0.125 0.000 0.826 85 G HN 0.572 nan 8.290 nan 0.000 0.646 86 K N -0.374 120.067 120.400 0.069 0.000 2.219 86 K HA 0.427 4.747 4.320 -0.001 0.000 0.258 86 K C -0.363 176.277 176.600 0.066 0.000 1.008 86 K CA -0.292 56.031 56.287 0.061 0.000 0.928 86 K CB 1.184 33.714 32.500 0.050 0.000 0.983 86 K HN 0.217 nan 8.250 nan 0.000 0.484 87 I N 3.238 123.843 120.570 0.058 0.000 2.452 87 I HA -0.060 4.110 4.170 -0.001 0.000 0.287 87 I C 0.967 177.121 176.117 0.062 0.000 1.079 87 I CA -0.176 61.157 61.300 0.056 0.000 1.387 87 I CB 0.463 38.485 38.000 0.037 0.000 1.404 87 I HN 0.617 nan 8.210 nan 0.000 0.522 88 L N 5.894 127.163 121.223 0.076 0.000 2.202 88 L HA 0.284 4.624 4.340 -0.001 0.000 0.205 88 L C 1.067 177.989 176.870 0.086 0.000 1.083 88 L CA 0.217 55.117 54.840 0.099 0.000 0.790 88 L CB -0.284 41.857 42.059 0.137 0.000 0.942 88 L HN 0.731 nan 8.230 nan 0.000 0.452 89 G N -0.394 108.449 108.800 0.072 0.000 2.720 89 G HA2 0.502 4.462 3.960 -0.001 0.000 0.295 89 G HA3 0.502 4.462 3.960 -0.001 0.000 0.295 89 G C -1.783 173.140 174.900 0.038 0.000 1.437 89 G CA -0.261 44.874 45.100 0.058 0.000 0.886 89 G HN -0.091 nan 8.290 nan 0.000 0.509 90 E N -0.265 119.949 120.200 0.023 0.000 2.265 90 E HA 0.580 4.930 4.350 -0.001 0.000 0.262 90 E C 0.338 176.931 176.600 -0.011 0.000 0.889 90 E CA -0.475 55.926 56.400 0.002 0.000 0.789 90 E CB 1.633 31.329 29.700 -0.007 0.000 1.221 90 E HN 0.760 nan 8.360 nan 0.000 0.414 91 G N 0.953 109.741 108.800 -0.020 0.000 2.613 91 G HA2 0.208 4.168 3.960 -0.001 0.000 0.303 91 G HA3 0.208 4.168 3.960 -0.001 0.000 0.303 91 G C 0.542 175.357 174.900 -0.143 0.000 1.312 91 G CA -0.447 44.619 45.100 -0.056 0.000 1.036 91 G HN 0.500 nan 8.290 nan 0.000 0.513 92 S N -0.859 114.646 115.700 -0.324 0.000 2.383 92 S HA -0.031 4.439 4.470 -0.001 0.000 0.227 92 S C 1.344 175.612 174.600 -0.553 0.000 1.026 92 S CA 1.298 59.143 58.200 -0.591 0.000 0.981 92 S CB -0.238 62.297 63.200 -1.109 0.000 0.818 92 S HN 0.440 nan 8.310 nan 0.000 0.472 93 F N 1.197 121.171 119.950 0.040 0.000 2.682 93 F HA 0.396 4.922 4.527 -0.001 0.000 0.308 93 F C 0.924 176.732 175.800 0.012 0.000 1.093 93 F CA -0.507 57.505 58.000 0.020 0.000 1.244 93 F CB 0.135 39.074 39.000 -0.101 0.000 1.052 93 F HN 0.067 nan 8.300 nan 0.000 0.573 94 S N -1.419 114.337 115.700 0.092 0.000 2.596 94 S HA 0.773 5.242 4.470 -0.001 0.000 0.270 94 S C -0.696 173.900 174.600 -0.007 0.000 1.155 94 S CA -0.599 57.616 58.200 0.024 0.000 0.827 94 S CB 2.241 65.449 63.200 0.014 0.000 1.130 94 S HN -0.113 nan 8.310 nan 0.000 0.467 95 T N 1.267 115.802 114.554 -0.032 0.000 2.893 95 T HA 0.677 5.027 4.350 -0.001 0.000 0.291 95 T C -0.974 173.725 174.700 -0.003 0.000 1.028 95 T CA -0.612 61.478 62.100 -0.018 0.000 0.995 95 T CB 1.565 70.414 68.868 -0.031 0.000 1.051 95 T HN 0.691 nan 8.240 nan 0.000 0.470 96 V N 2.864 122.798 119.914 0.034 0.000 2.417 96 V HA 0.636 4.756 4.120 -0.001 0.000 0.291 96 V C -0.397 175.747 176.094 0.083 0.000 1.024 96 V CA -0.649 61.691 62.300 0.066 0.000 0.861 96 V CB 1.590 33.469 31.823 0.094 0.000 0.985 96 V HN 0.729 nan 8.190 nan 0.000 0.436 97 V N 5.165 125.147 119.914 0.112 0.000 2.735 97 V HA 0.475 4.595 4.120 -0.001 0.000 0.310 97 V C -0.417 175.752 176.094 0.125 0.000 1.061 97 V CA -0.861 61.523 62.300 0.139 0.000 0.913 97 V CB 2.096 34.048 31.823 0.215 0.000 1.005 97 V HN 0.708 nan 8.190 nan 0.000 0.428 98 L N 3.874 125.129 121.223 0.052 0.000 2.367 98 L HA 0.734 5.074 4.340 -0.001 0.000 0.275 98 L C 0.205 177.059 176.870 -0.027 0.000 1.129 98 L CA 0.417 55.206 54.840 -0.085 0.000 0.839 98 L CB 0.559 42.498 42.059 -0.200 0.000 1.133 98 L HN 0.881 nan 8.230 nan 0.000 0.453 99 A N 6.033 128.807 122.820 -0.077 0.000 2.381 99 A HA 0.616 4.935 4.320 -0.001 0.000 0.299 99 A C -0.637 176.975 177.584 0.048 0.000 1.049 99 A CA -0.781 51.178 52.037 -0.131 0.000 0.715 99 A CB 0.865 19.578 19.000 -0.479 0.000 1.222 99 A HN 0.746 nan 8.150 nan 0.000 0.428 100 R N 2.118 122.649 120.500 0.052 0.000 2.202 100 R HA 0.261 4.600 4.340 -0.001 0.000 0.334 100 R C -0.183 176.216 176.300 0.164 0.000 1.036 100 R CA -0.262 55.898 56.100 0.101 0.000 0.878 100 R CB 0.622 30.939 30.300 0.028 0.000 1.067 100 R HN 0.864 nan 8.270 nan 0.000 0.457 101 E N 4.371 124.715 120.200 0.239 0.000 2.376 101 E HA -0.039 4.311 4.350 -0.001 0.000 0.266 101 E C 0.525 177.047 176.600 -0.131 0.000 1.009 101 E CA -0.104 56.253 56.400 -0.071 0.000 0.902 101 E CB 0.781 30.497 29.700 0.027 0.000 0.972 101 E HN 0.676 nan 8.360 nan 0.000 0.439 102 L N 3.943 125.022 121.223 -0.240 0.000 2.109 102 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 102 L C 2.262 179.060 176.870 -0.119 0.000 1.086 102 L CA 1.092 55.846 54.840 -0.144 0.000 0.760 102 L CB -0.335 41.633 42.059 -0.150 0.000 0.910 102 L HN 0.629 nan 8.230 nan 0.000 0.437 103 A N -0.201 122.526 122.820 -0.155 0.000 2.067 103 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 103 A C 2.250 179.794 177.584 -0.068 0.000 1.156 103 A CA 1.822 53.793 52.037 -0.110 0.000 0.683 103 A CB -0.514 18.406 19.000 -0.133 0.000 0.808 103 A HN 0.496 nan 8.150 nan 0.000 0.455 104 T N -6.540 107.982 114.554 -0.054 0.000 2.959 104 T HA 0.242 4.592 4.350 -0.001 0.000 0.254 104 T C 0.827 175.524 174.700 -0.006 0.000 1.003 104 T CA 1.198 63.289 62.100 -0.015 0.000 0.950 104 T CB 0.234 69.115 68.868 0.022 0.000 1.090 104 T HN 1.113 nan 8.240 nan 0.000 0.503 105 S N 0.525 116.218 115.700 -0.011 0.000 3.084 105 S HA -0.196 4.274 4.470 -0.001 0.000 0.277 105 S C 0.236 174.835 174.600 -0.002 0.000 1.295 105 S CA 0.428 58.626 58.200 -0.004 0.000 1.170 105 S CB -1.703 61.493 63.200 -0.007 0.000 1.412 105 S HN 0.833 nan 8.310 nan 0.000 0.669 106 R N 1.333 121.836 120.500 0.005 0.000 2.594 106 R HA 0.398 4.738 4.340 -0.001 0.000 0.272 106 R C 0.232 176.481 176.300 -0.086 0.000 1.074 106 R CA 0.068 56.113 56.100 -0.091 0.000 1.105 106 R CB 0.374 30.566 30.300 -0.180 0.000 1.008 106 R HN 0.524 nan 8.270 nan 0.000 0.472 107 E N 1.660 121.749 120.200 -0.185 0.000 2.216 107 E HA 0.241 4.591 4.350 -0.001 0.000 0.279 107 E C -1.159 175.270 176.600 -0.286 0.000 0.997 107 E CA -0.346 55.976 56.400 -0.130 0.000 0.817 107 E CB 1.216 30.859 29.700 -0.094 0.000 1.096 107 E HN 0.369 nan 8.360 nan 0.000 0.393 108 Y N -0.135 120.177 120.300 0.020 0.000 2.545 108 Y HA 0.482 5.032 4.550 -0.000 0.000 0.348 108 Y C -0.163 175.733 175.900 -0.007 0.000 1.002 108 Y CA -1.209 56.916 58.100 0.042 0.000 1.039 108 Y CB 1.863 40.377 38.460 0.089 0.000 1.271 108 Y HN 0.540 nan 8.280 nan 0.000 0.467 109 A N 3.601 126.572 122.820 0.252 0.000 2.316 109 A HA 0.576 4.896 4.320 -0.001 0.000 0.311 109 A C -0.663 177.017 177.584 0.161 0.000 1.339 109 A CA -0.345 51.806 52.037 0.189 0.000 0.960 109 A CB -0.652 18.507 19.000 0.266 0.000 1.152 109 A HN 0.677 nan 8.150 nan 0.000 0.547 110 I N 2.926 123.573 120.570 0.129 0.000 2.312 110 I HA 0.207 4.376 4.170 -0.001 0.000 0.290 110 I C 0.450 176.629 176.117 0.104 0.000 1.008 110 I CA -0.373 60.996 61.300 0.114 0.000 1.226 110 I CB 1.432 39.530 38.000 0.163 0.000 1.371 110 I HN 0.652 nan 8.210 nan 0.000 0.468 111 K N 7.792 128.230 120.400 0.063 0.000 2.258 111 K HA 0.523 4.842 4.320 -0.001 0.000 0.284 111 K C -0.941 175.542 176.600 -0.195 0.000 1.051 111 K CA -0.332 55.944 56.287 -0.019 0.000 0.923 111 K CB 0.792 33.308 32.500 0.026 0.000 1.046 111 K HN 0.542 nan 8.250 nan 0.000 0.474 112 I N 5.846 126.285 120.570 -0.219 0.000 2.406 112 I HA 0.276 4.445 4.170 -0.001 0.000 0.290 112 I C -0.707 175.207 176.117 -0.340 0.000 0.999 112 I CA -1.015 60.043 61.300 -0.403 0.000 1.124 112 I CB 1.426 39.201 38.000 -0.375 0.000 1.289 112 I HN 0.359 nan 8.210 nan 0.000 0.441 113 L N 5.505 126.475 121.223 -0.423 0.000 2.346 113 L HA 0.454 4.793 4.340 -0.001 0.000 0.276 113 L C -0.043 176.696 176.870 -0.218 0.000 1.006 113 L CA -0.447 54.234 54.840 -0.264 0.000 0.817 113 L CB 1.764 43.640 42.059 -0.305 0.000 1.272 113 L HN 0.686 nan 8.230 nan 0.000 0.421 114 E N 2.707 122.859 120.200 -0.081 0.000 2.130 114 E HA 0.138 4.488 4.350 -0.001 0.000 0.284 114 E C 0.405 177.006 176.600 0.002 0.000 1.018 114 E CA -0.306 56.071 56.400 -0.039 0.000 0.817 114 E CB 1.147 30.859 29.700 0.020 0.000 1.078 114 E HN 0.498 nan 8.360 nan 0.000 0.396 115 K N 3.570 123.955 120.400 -0.025 0.000 1.991 115 K HA -0.223 4.096 4.320 -0.001 0.000 0.212 115 K C 2.080 178.692 176.600 0.019 0.000 1.049 115 K CA 1.444 57.725 56.287 -0.010 0.000 0.932 115 K CB -0.100 32.398 32.500 -0.002 0.000 0.717 115 K HN 0.470 nan 8.250 nan 0.000 0.441 116 R N 0.375 120.897 120.500 0.036 0.000 2.159 116 R HA -0.271 4.069 4.340 -0.001 0.000 0.252 116 R C 2.381 178.739 176.300 0.098 0.000 1.144 116 R CA 2.111 58.243 56.100 0.054 0.000 0.961 116 R CB -0.426 29.904 30.300 0.050 0.000 0.877 116 R HN 0.469 nan 8.270 nan 0.000 0.444 117 H N -0.348 118.723 119.070 0.001 0.000 2.326 117 H HA -0.095 4.460 4.556 -0.001 0.000 0.301 117 H C 2.101 177.444 175.328 0.025 0.000 1.081 117 H CA 1.477 57.539 56.048 0.022 0.000 1.334 117 H CB 0.150 29.931 29.762 0.032 0.000 1.385 117 H HN 0.174 nan 8.280 nan 0.000 0.504 118 I N 1.292 121.809 120.570 -0.087 0.000 2.194 118 I HA -0.307 3.863 4.170 -0.001 0.000 0.246 118 I C 2.616 178.655 176.117 -0.130 0.000 1.093 118 I CA 1.273 62.468 61.300 -0.174 0.000 1.355 118 I CB -0.869 37.072 38.000 -0.099 0.000 1.046 118 I HN 0.395 nan 8.210 nan 0.000 0.413 119 I N 1.049 121.588 120.570 -0.052 0.000 2.233 119 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 119 I C 2.538 178.644 176.117 -0.018 0.000 1.093 119 I CA 1.284 62.568 61.300 -0.026 0.000 1.380 119 I CB -0.333 37.667 38.000 -0.000 0.000 1.067 119 I HN 0.272 nan 8.210 nan 0.000 0.413 120 K N 0.472 120.876 120.400 0.007 0.000 2.362 120 K HA -0.099 4.220 4.320 -0.001 0.000 0.200 120 K C 1.357 177.964 176.600 0.012 0.000 1.046 120 K CA 1.206 57.511 56.287 0.030 0.000 0.952 120 K CB -0.001 32.546 32.500 0.078 0.000 0.753 120 K HN 0.154 nan 8.250 nan 0.000 0.466 121 E N 1.113 121.284 120.200 -0.049 0.000 2.476 121 E HA 0.053 4.402 4.350 -0.001 0.000 0.196 121 E C -0.760 175.774 176.600 -0.109 0.000 1.029 121 E CA -0.108 56.246 56.400 -0.077 0.000 0.896 121 E CB -0.097 29.508 29.700 -0.159 0.000 1.012 121 E HN 0.432 nan 8.360 nan 0.000 0.475 122 N N 1.425 120.081 118.700 -0.075 0.000 2.696 122 N HA -0.162 4.577 4.740 -0.001 0.000 0.256 122 N C 0.285 175.770 175.510 -0.041 0.000 1.031 122 N CA 0.275 53.301 53.050 -0.040 0.000 0.730 122 N CB -0.147 38.339 38.487 -0.002 0.000 0.894 122 N HN -0.059 nan 8.380 nan 0.000 0.544 123 K N -0.378 119.960 120.400 -0.105 0.000 2.402 123 K HA 0.226 4.546 4.320 -0.001 0.000 0.204 123 K C 1.337 177.951 176.600 0.023 0.000 1.056 123 K CA -0.003 56.231 56.287 -0.088 0.000 1.069 123 K CB 0.502 32.718 32.500 -0.474 0.000 0.888 123 K HN 0.148 nan 8.250 nan 0.000 0.546 124 V N 2.228 122.137 119.914 -0.008 0.000 2.278 124 V HA -0.222 3.898 4.120 -0.001 0.000 0.251 124 V C -0.869 175.218 176.094 -0.011 0.000 1.062 124 V CA 2.101 64.397 62.300 -0.006 0.000 1.038 124 V CB -1.235 30.581 31.823 -0.012 0.000 0.646 124 V HN 0.152 nan 8.190 nan 0.000 0.447 125 P HA -0.161 nan 4.420 nan 0.000 0.216 125 P C 1.337 178.514 177.300 -0.204 0.000 1.150 125 P CA 1.608 64.610 63.100 -0.163 0.000 0.837 125 P CB -0.127 31.407 31.700 -0.276 0.000 0.786 126 Y N -1.078 119.162 120.300 -0.099 0.000 2.220 126 Y HA -0.133 4.417 4.550 -0.001 0.000 0.291 126 Y C 2.403 178.271 175.900 -0.053 0.000 1.129 126 Y CA 0.824 58.858 58.100 -0.108 0.000 1.161 126 Y CB -1.314 37.035 38.460 -0.185 0.000 0.997 126 Y HN -0.256 nan 8.280 nan 0.000 0.522 127 V N -0.805 119.178 119.914 0.116 0.000 2.358 127 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 127 V C 2.168 178.345 176.094 0.139 0.000 1.047 127 V CA 2.339 64.729 62.300 0.150 0.000 1.035 127 V CB -1.089 30.804 31.823 0.117 0.000 0.658 127 V HN 0.430 nan 8.190 nan 0.000 0.452 128 T N -0.106 114.483 114.554 0.059 0.000 2.652 128 T HA -0.280 4.070 4.350 -0.001 0.000 0.267 128 T C 2.051 176.735 174.700 -0.026 0.000 1.039 128 T CA 2.074 64.181 62.100 0.013 0.000 1.153 128 T CB -0.304 68.552 68.868 -0.020 0.000 0.863 128 T HN 0.397 nan 8.240 nan 0.000 0.428 129 R N 0.937 121.408 120.500 -0.048 0.000 2.120 129 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 129 R C 2.385 178.665 176.300 -0.033 0.000 1.123 129 R CA 1.688 57.748 56.100 -0.068 0.000 0.975 129 R CB -0.142 30.088 30.300 -0.116 0.000 0.866 129 R HN 0.538 nan 8.270 nan 0.000 0.446 130 E N 0.127 120.341 120.200 0.024 0.000 2.047 130 E HA -0.239 4.111 4.350 -0.001 0.000 0.191 130 E C 2.103 178.671 176.600 -0.054 0.000 0.987 130 E CA 1.061 57.499 56.400 0.063 0.000 0.799 130 E CB -0.047 29.758 29.700 0.175 0.000 0.752 130 E HN 0.270 nan 8.360 nan 0.000 0.449 131 R N 0.259 120.682 120.500 -0.130 0.000 2.081 131 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 131 R C 1.628 177.793 176.300 -0.225 0.000 1.131 131 R CA 1.950 57.858 56.100 -0.320 0.000 0.960 131 R CB -0.064 30.024 30.300 -0.354 0.000 0.856 131 R HN 0.199 nan 8.270 nan 0.000 0.436 132 D N -0.156 120.154 120.400 -0.152 0.000 2.117 132 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 132 D C 1.962 178.165 176.300 -0.163 0.000 0.987 132 D CA 1.072 54.990 54.000 -0.136 0.000 0.829 132 D CB -0.254 40.484 40.800 -0.102 0.000 0.961 132 D HN 0.075 nan 8.370 nan 0.000 0.460 133 V N 0.849 120.658 119.914 -0.174 0.000 2.295 133 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 133 V C 2.537 178.417 176.094 -0.357 0.000 1.049 133 V CA 1.438 63.591 62.300 -0.245 0.000 1.024 133 V CB -0.389 31.295 31.823 -0.231 0.000 0.648 133 V HN 0.184 nan 8.190 nan 0.000 0.447 134 M N -0.499 118.884 119.600 -0.363 0.000 2.117 134 M HA -0.172 4.308 4.480 -0.001 0.000 0.262 134 M C 2.404 178.541 176.300 -0.272 0.000 1.065 134 M CA 1.792 56.866 55.300 -0.376 0.000 1.114 134 M CB -0.380 32.060 32.600 -0.267 0.000 1.361 134 M HN 0.304 nan 8.290 nan 0.000 0.408 135 S N -0.058 115.506 115.700 -0.226 0.000 2.400 135 S HA -0.113 4.356 4.470 -0.001 0.000 0.232 135 S C 1.746 176.254 174.600 -0.153 0.000 1.025 135 S CA 1.129 59.225 58.200 -0.174 0.000 0.993 135 S CB -0.269 62.842 63.200 -0.147 0.000 0.808 135 S HN 0.447 nan 8.310 nan 0.000 0.478 136 R N 0.178 120.573 120.500 -0.175 0.000 2.193 136 R HA 0.170 4.510 4.340 -0.001 0.000 0.213 136 R C 0.126 176.344 176.300 -0.137 0.000 1.055 136 R CA 0.349 56.359 56.100 -0.149 0.000 0.995 136 R CB -0.133 30.069 30.300 -0.164 0.000 0.893 136 R HN 0.318 nan 8.270 nan 0.000 0.459 137 L N 1.548 122.654 121.223 -0.194 0.000 2.331 137 L HA 0.133 4.472 4.340 -0.001 0.000 0.278 137 L C -0.348 176.488 176.870 -0.056 0.000 1.106 137 L CA -0.066 54.689 54.840 -0.141 0.000 0.824 137 L CB 0.818 42.642 42.059 -0.391 0.000 1.142 137 L HN -0.058 nan 8.230 nan 0.000 0.443 138 D N 2.257 122.691 120.400 0.057 0.000 2.621 138 D HA 0.213 4.853 4.640 -0.001 0.000 0.274 138 D C -1.013 175.208 176.300 -0.131 0.000 1.215 138 D CA -0.137 53.851 54.000 -0.020 0.000 0.810 138 D CB 0.272 41.080 40.800 0.013 0.000 1.248 138 D HN 0.402 nan 8.370 nan 0.000 0.517 139 H N 1.648 120.541 119.070 -0.296 0.000 3.086 139 H HA 0.254 4.809 4.556 -0.001 0.000 0.353 139 H C -2.264 172.909 175.328 -0.258 0.000 1.134 139 H CA -1.300 54.473 56.048 -0.459 0.000 1.248 139 H CB 2.508 31.694 29.762 -0.960 0.000 1.878 139 H HN -0.016 nan 8.280 nan 0.000 0.527 140 P HA -0.084 nan 4.420 nan 0.000 0.223 140 P C 0.822 178.069 177.300 -0.088 0.000 1.144 140 P CA 0.787 63.597 63.100 -0.484 0.000 0.783 140 P CB 0.032 31.078 31.700 -1.091 0.000 0.771 141 F N -1.254 118.781 119.950 0.142 0.000 2.692 141 F HA 0.295 4.822 4.527 -0.001 0.000 0.303 141 F C 0.745 176.248 175.800 -0.494 0.000 1.114 141 F CA -0.850 57.066 58.000 -0.141 0.000 1.361 141 F CB -0.867 37.996 39.000 -0.230 0.000 1.063 141 F HN -0.237 nan 8.300 nan 0.000 0.550 142 F N -1.517 118.596 119.950 0.270 0.000 2.546 142 F HA 0.476 5.003 4.527 -0.000 0.000 0.320 142 F C 0.192 176.109 175.800 0.195 0.000 1.076 142 F CA -1.579 56.570 58.000 0.247 0.000 0.928 142 F CB 1.120 40.237 39.000 0.195 0.000 1.189 142 F HN -0.528 nan 8.300 nan 0.000 0.465 143 V N 2.941 123.098 119.914 0.405 0.000 2.617 143 V HA -0.030 4.089 4.120 -0.001 0.000 0.304 143 V C 0.229 176.458 176.094 0.224 0.000 1.040 143 V CA 0.026 62.508 62.300 0.304 0.000 1.149 143 V CB 0.752 32.767 31.823 0.321 0.000 0.914 143 V HN 0.649 nan 8.190 nan 0.000 0.487 144 K N 4.343 124.823 120.400 0.134 0.000 2.098 144 K HA 0.561 4.881 4.320 -0.001 0.000 0.258 144 K C -0.921 175.608 176.600 -0.119 0.000 0.973 144 K CA -0.851 55.390 56.287 -0.076 0.000 0.898 144 K CB 1.322 33.644 32.500 -0.297 0.000 1.057 144 K HN 0.466 nan 8.250 nan 0.000 0.447 145 L N 4.938 126.029 121.223 -0.221 0.000 2.262 145 L HA 0.263 4.603 4.340 -0.001 0.000 0.288 145 L C -0.725 175.981 176.870 -0.274 0.000 1.035 145 L CA 0.139 54.868 54.840 -0.186 0.000 0.820 145 L CB 0.618 42.561 42.059 -0.193 0.000 1.204 145 L HN 0.788 nan 8.230 nan 0.000 0.424 146 Y N 5.436 125.657 120.300 -0.132 0.000 2.347 146 Y HA 0.281 4.831 4.550 -0.001 0.000 0.294 146 Y C 0.178 176.118 175.900 0.067 0.000 1.117 146 Y CA 0.647 58.737 58.100 -0.017 0.000 1.184 146 Y CB 0.124 38.621 38.460 0.062 0.000 1.047 146 Y HN 0.582 nan 8.280 nan 0.000 0.546 147 F N -2.560 117.499 119.950 0.182 0.000 2.770 147 F HA 0.619 5.146 4.527 -0.000 0.000 0.313 147 F C -0.944 174.947 175.800 0.152 0.000 1.154 147 F CA -1.396 56.695 58.000 0.152 0.000 0.923 147 F CB 1.094 40.209 39.000 0.192 0.000 1.301 147 F HN -0.265 nan 8.300 nan 0.000 0.449 148 T N -0.112 114.715 114.554 0.455 0.000 2.903 148 T HA 0.880 5.230 4.350 -0.001 0.000 0.299 148 T C -1.208 173.795 174.700 0.505 0.000 1.093 148 T CA -0.679 61.666 62.100 0.409 0.000 1.002 148 T CB 2.265 71.306 68.868 0.289 0.000 1.127 148 T HN 1.391 nan 8.240 nan 0.000 0.488 149 F N -0.789 119.409 119.950 0.412 0.000 2.789 149 F HA 0.828 5.355 4.527 -0.001 0.000 0.319 149 F C -1.431 174.589 175.800 0.367 0.000 1.168 149 F CA -1.395 56.781 58.000 0.293 0.000 0.934 149 F CB 1.473 40.584 39.000 0.185 0.000 1.375 149 F HN 0.879 nan 8.300 nan 0.000 0.480 150 Q N 0.087 120.231 119.800 0.574 0.000 2.418 150 Q HA 0.578 4.918 4.340 -0.001 0.000 0.282 150 Q C -2.192 174.075 176.000 0.445 0.000 1.044 150 Q CA -0.993 55.107 55.803 0.495 0.000 0.813 150 Q CB 3.030 31.930 28.738 0.271 0.000 1.428 150 Q HN 0.730 nan 8.270 nan 0.000 0.402 151 D N 0.237 120.906 120.400 0.448 0.000 2.589 151 D HA 0.227 4.867 4.640 -0.001 0.000 0.268 151 D C -0.091 176.321 176.300 0.187 0.000 1.182 151 D CA -0.386 53.781 54.000 0.278 0.000 1.087 151 D CB 0.197 41.162 40.800 0.275 0.000 1.186 151 D HN 0.444 nan 8.370 nan 0.000 0.620 152 D N -1.176 119.304 120.400 0.134 0.000 2.264 152 D HA -0.037 4.603 4.640 -0.001 0.000 0.208 152 D C 0.987 177.330 176.300 0.071 0.000 0.966 152 D CA 0.997 55.051 54.000 0.090 0.000 0.864 152 D CB 0.170 41.011 40.800 0.069 0.000 0.933 152 D HN 0.510 nan 8.370 nan 0.000 0.499 153 E N -0.841 119.403 120.200 0.073 0.000 2.453 153 E HA 0.167 4.517 4.350 -0.001 0.000 0.211 153 E C 0.139 176.734 176.600 -0.008 0.000 0.897 153 E CA 0.148 56.567 56.400 0.033 0.000 1.063 153 E CB 1.017 30.731 29.700 0.024 0.000 1.080 153 E HN 0.004 nan 8.360 nan 0.000 0.512 154 K N 1.111 121.509 120.400 -0.003 0.000 2.422 154 K HA 0.449 4.769 4.320 -0.001 0.000 0.251 154 K C -1.043 175.431 176.600 -0.210 0.000 0.933 154 K CA -0.491 55.679 56.287 -0.194 0.000 0.798 154 K CB 2.469 34.719 32.500 -0.417 0.000 1.238 154 K HN -0.124 nan 8.250 nan 0.000 0.428 155 L N 2.933 123.947 121.223 -0.348 0.000 2.350 155 L HA 0.424 4.764 4.340 -0.001 0.000 0.275 155 L C -0.881 175.581 176.870 -0.679 0.000 1.099 155 L CA -0.636 54.003 54.840 -0.335 0.000 0.808 155 L CB 0.246 42.090 42.059 -0.359 0.000 1.149 155 L HN 0.507 nan 8.230 nan 0.000 0.442 156 Y N 2.038 122.094 120.300 -0.406 0.000 2.338 156 Y HA 0.490 5.039 4.550 -0.001 0.000 0.333 156 Y C -0.586 175.198 175.900 -0.193 0.000 0.968 156 Y CA -0.722 57.078 58.100 -0.499 0.000 1.123 156 Y CB 1.508 39.373 38.460 -0.991 0.000 1.165 156 Y HN 0.243 nan 8.280 nan 0.000 0.452 157 F N 1.734 121.622 119.950 -0.103 0.000 2.411 157 F HA 0.529 5.055 4.527 -0.001 0.000 0.352 157 F C 0.710 176.384 175.800 -0.209 0.000 1.123 157 F CA -2.027 55.903 58.000 -0.115 0.000 1.044 157 F CB 1.572 40.536 39.000 -0.060 0.000 1.135 157 F HN 0.596 nan 8.300 nan 0.000 0.461 158 G N 5.086 113.670 108.800 -0.359 0.000 2.356 158 G HA2 0.559 4.519 3.960 -0.001 0.000 0.300 158 G HA3 0.559 4.519 3.960 -0.001 0.000 0.300 158 G C -0.741 173.926 174.900 -0.388 0.000 1.107 158 G CA -0.280 44.258 45.100 -0.936 0.000 0.960 158 G HN 0.533 nan 8.290 nan 0.000 0.418 159 L N 1.287 122.525 121.223 0.025 0.000 2.301 159 L HA 0.439 4.779 4.340 -0.001 0.000 0.264 159 L C 0.547 177.674 176.870 0.428 0.000 1.016 159 L CA -1.035 53.959 54.840 0.256 0.000 0.821 159 L CB 2.119 44.306 42.059 0.214 0.000 1.346 159 L HN 0.383 nan 8.230 nan 0.000 0.429 160 S N 0.198 116.189 115.700 0.484 0.000 2.552 160 S HA 0.011 4.481 4.470 -0.001 0.000 0.289 160 S C -0.753 174.055 174.600 0.348 0.000 1.304 160 S CA 0.055 58.521 58.200 0.444 0.000 1.063 160 S CB -0.048 63.374 63.200 0.370 0.000 0.848 160 S HN 0.357 nan 8.310 nan 0.000 0.499 161 Y N 2.704 123.083 120.300 0.131 0.000 2.504 161 Y HA 0.507 5.056 4.550 -0.000 0.000 0.339 161 Y C -0.128 175.830 175.900 0.097 0.000 0.974 161 Y CA -1.759 56.401 58.100 0.099 0.000 1.232 161 Y CB -0.171 38.318 38.460 0.048 0.000 1.108 161 Y HN 0.688 nan 8.280 nan 0.000 0.509 162 A N 6.575 129.333 122.820 -0.103 0.000 2.343 162 A HA 0.298 4.617 4.320 -0.001 0.000 0.305 162 A C 0.933 178.270 177.584 -0.411 0.000 1.308 162 A CA -0.565 51.362 52.037 -0.183 0.000 0.949 162 A CB 0.120 19.124 19.000 0.006 0.000 1.148 162 A HN 0.960 nan 8.150 nan 0.000 0.545 163 K N 1.537 121.614 120.400 -0.539 0.000 2.283 163 K HA -0.063 4.257 4.320 -0.001 0.000 0.202 163 K C 0.682 177.189 176.600 -0.156 0.000 1.048 163 K CA 1.021 56.974 56.287 -0.557 0.000 0.948 163 K CB 0.146 32.438 32.500 -0.346 0.000 0.742 163 K HN 0.649 nan 8.250 nan 0.000 0.458 164 N N 0.186 118.857 118.700 -0.048 0.000 2.270 164 N HA 0.052 4.792 4.740 -0.001 0.000 0.198 164 N C 0.536 176.153 175.510 0.178 0.000 1.117 164 N CA 0.713 53.827 53.050 0.107 0.000 0.845 164 N CB 0.998 39.560 38.487 0.126 0.000 0.980 164 N HN 0.246 nan 8.380 nan 0.000 0.486 165 G N 1.590 110.448 108.800 0.095 0.000 2.645 165 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.246 165 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.246 165 G C -0.587 174.394 174.900 0.134 0.000 1.322 165 G CA -0.461 44.705 45.100 0.111 0.000 0.898 165 G HN 0.371 nan 8.290 nan 0.000 0.573 166 E N -0.083 120.179 120.200 0.104 0.000 2.383 166 E HA 0.327 4.677 4.350 -0.001 0.000 0.264 166 E C 1.416 178.099 176.600 0.139 0.000 1.050 166 E CA -0.415 56.038 56.400 0.089 0.000 0.896 166 E CB 1.126 30.858 29.700 0.054 0.000 0.982 166 E HN 0.505 nan 8.360 nan 0.000 0.424 167 L N 3.522 124.802 121.223 0.095 0.000 2.079 167 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 167 L C 1.838 178.778 176.870 0.117 0.000 1.081 167 L CA 1.442 56.347 54.840 0.108 0.000 0.752 167 L CB -0.661 41.388 42.059 -0.017 0.000 0.896 167 L HN 0.682 nan 8.230 nan 0.000 0.433 168 L N 0.058 121.311 121.223 0.050 0.000 2.043 168 L HA -0.275 4.065 4.340 -0.001 0.000 0.212 168 L C 2.574 179.463 176.870 0.031 0.000 1.075 168 L CA 2.106 56.966 54.840 0.032 0.000 0.752 168 L CB -0.964 41.110 42.059 0.025 0.000 0.891 168 L HN 0.418 nan 8.230 nan 0.000 0.432 169 K N -1.446 118.954 120.400 -0.000 0.000 2.001 169 K HA -0.270 4.050 4.320 -0.001 0.000 0.214 169 K C 2.190 178.696 176.600 -0.157 0.000 1.050 169 K CA 2.449 58.663 56.287 -0.122 0.000 0.934 169 K CB -0.503 31.844 32.500 -0.254 0.000 0.718 169 K HN 0.395 nan 8.250 nan 0.000 0.443 170 Y N 0.967 121.303 120.300 0.059 0.000 2.274 170 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 170 Y C 2.138 178.166 175.900 0.214 0.000 1.145 170 Y CA 1.162 59.326 58.100 0.107 0.000 1.203 170 Y CB -0.185 38.341 38.460 0.110 0.000 0.984 170 Y HN 0.089 nan 8.280 nan 0.000 0.533 171 I N -0.235 120.516 120.570 0.302 0.000 2.142 171 I HA -0.326 3.844 4.170 -0.001 0.000 0.240 171 I C 2.389 178.580 176.117 0.124 0.000 1.078 171 I CA 1.482 62.897 61.300 0.192 0.000 1.343 171 I CB -0.462 37.534 38.000 -0.007 0.000 1.046 171 I HN 0.160 nan 8.210 nan 0.000 0.405 172 R N 0.704 121.241 120.500 0.063 0.000 2.148 172 R HA -0.175 4.165 4.340 -0.001 0.000 0.227 172 R C 2.278 178.593 176.300 0.025 0.000 1.103 172 R CA 1.114 57.233 56.100 0.031 0.000 0.983 172 R CB -0.212 30.091 30.300 0.004 0.000 0.874 172 R HN 0.400 nan 8.270 nan 0.000 0.451 173 K N 1.364 121.776 120.400 0.019 0.000 2.044 173 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 173 K C 1.994 178.622 176.600 0.046 0.000 1.045 173 K CA 1.053 57.338 56.287 -0.002 0.000 0.951 173 K CB 0.036 32.488 32.500 -0.080 0.000 0.738 173 K HN 0.223 nan 8.250 nan 0.000 0.443 174 I N -2.752 117.883 120.570 0.108 0.000 3.728 174 I HA 0.306 4.476 4.170 -0.001 0.000 0.307 174 I C 1.007 177.194 176.117 0.117 0.000 1.276 174 I CA 0.782 62.141 61.300 0.099 0.000 1.285 174 I CB 0.625 38.672 38.000 0.079 0.000 1.038 174 I HN 0.439 nan 8.210 nan 0.000 0.445 175 G N 1.895 110.772 108.800 0.128 0.000 2.454 175 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.225 175 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.225 175 G C 0.371 175.336 174.900 0.109 0.000 1.138 175 G CA 0.334 45.490 45.100 0.092 0.000 0.667 175 G HN 1.310 nan 8.290 nan 0.000 0.512 176 S N -0.846 114.972 115.700 0.197 0.000 2.678 176 S HA 0.584 5.054 4.470 -0.001 0.000 0.290 176 S C -0.974 173.875 174.600 0.416 0.000 1.047 176 S CA -0.788 57.536 58.200 0.206 0.000 0.851 176 S CB 0.826 64.049 63.200 0.039 0.000 1.058 176 S HN 1.056 nan 8.310 nan 0.000 0.451 177 F N 2.892 122.872 119.950 0.050 0.000 2.375 177 F HA 0.492 5.018 4.527 -0.001 0.000 0.333 177 F C 1.170 177.086 175.800 0.194 0.000 1.104 177 F CA -1.020 57.045 58.000 0.109 0.000 1.149 177 F CB 0.695 39.774 39.000 0.132 0.000 1.190 177 F HN 0.865 nan 8.300 nan 0.000 0.533 178 D N 0.107 120.679 120.400 0.286 0.000 2.384 178 D HA 0.026 4.665 4.640 -0.001 0.000 0.244 178 D C 0.936 177.294 176.300 0.097 0.000 1.251 178 D CA -0.296 53.846 54.000 0.238 0.000 0.961 178 D CB 0.297 41.133 40.800 0.061 0.000 1.116 178 D HN 0.687 nan 8.370 nan 0.000 0.484 179 E N -0.824 119.140 120.200 -0.393 0.000 2.077 179 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 179 E C 1.557 178.016 176.600 -0.235 0.000 0.989 179 E CA 1.505 57.444 56.400 -0.769 0.000 0.800 179 E CB -0.169 28.887 29.700 -1.074 0.000 0.746 179 E HN 0.530 nan 8.360 nan 0.000 0.452 180 T N -0.241 114.215 114.554 -0.163 0.000 2.737 180 T HA -0.158 4.191 4.350 -0.001 0.000 0.265 180 T C 1.944 176.646 174.700 0.003 0.000 1.038 180 T CA 1.312 63.352 62.100 -0.100 0.000 1.144 180 T CB -0.427 68.375 68.868 -0.111 0.000 0.866 180 T HN 0.352 nan 8.240 nan 0.000 0.434 181 C N 1.476 120.808 119.300 0.054 0.000 2.446 181 C HA -0.042 4.418 4.460 -0.001 0.000 0.277 181 C C 3.058 178.325 174.990 0.461 0.000 1.275 181 C CA 0.882 60.015 59.018 0.191 0.000 1.727 181 C CB -1.396 26.366 27.740 0.036 0.000 2.010 181 C HN 0.594 nan 8.230 nan 0.000 0.486 182 T N 0.449 115.270 114.554 0.445 0.000 2.708 182 T HA -0.223 4.127 4.350 -0.001 0.000 0.266 182 T C 1.994 176.956 174.700 0.437 0.000 1.037 182 T CA 1.546 63.947 62.100 0.502 0.000 1.146 182 T CB -0.306 68.854 68.868 0.487 0.000 0.865 182 T HN 0.580 nan 8.240 nan 0.000 0.435 183 R N -0.265 120.383 120.500 0.246 0.000 2.092 183 R HA -0.051 4.289 4.340 -0.001 0.000 0.231 183 R C 2.225 178.555 176.300 0.050 0.000 1.119 183 R CA 1.182 57.263 56.100 -0.032 0.000 0.970 183 R CB -0.416 29.640 30.300 -0.407 0.000 0.864 183 R HN 0.404 nan 8.270 nan 0.000 0.440 184 F N 0.064 119.955 119.950 -0.098 0.000 2.084 184 F HA -0.194 4.333 4.527 -0.001 0.000 0.296 184 F C 1.439 177.091 175.800 -0.248 0.000 1.111 184 F CA 1.573 59.418 58.000 -0.258 0.000 1.224 184 F CB -0.361 38.387 39.000 -0.421 0.000 0.991 184 F HN -0.005 nan 8.300 nan 0.000 0.471 185 Y N 0.191 120.591 120.300 0.166 0.000 2.373 185 Y HA -0.104 4.445 4.550 -0.000 0.000 0.293 185 Y C 2.602 178.501 175.900 -0.003 0.000 1.129 185 Y CA 1.551 59.679 58.100 0.048 0.000 1.226 185 Y CB -1.177 37.416 38.460 0.222 0.000 1.000 185 Y HN 0.012 nan 8.280 nan 0.000 0.549 186 T N -0.279 114.434 114.554 0.266 0.000 2.746 186 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 186 T C 2.244 177.072 174.700 0.214 0.000 1.039 186 T CA 1.329 63.620 62.100 0.319 0.000 1.142 186 T CB -0.510 68.709 68.868 0.585 0.000 0.866 186 T HN 0.429 nan 8.240 nan 0.000 0.444 187 A N 1.562 124.395 122.820 0.022 0.000 1.930 187 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 187 A C 2.219 179.652 177.584 -0.251 0.000 1.175 187 A CA 1.321 53.157 52.037 -0.336 0.000 0.627 187 A CB -0.440 18.047 19.000 -0.855 0.000 0.815 187 A HN 0.524 nan 8.150 nan 0.000 0.443 188 E N -0.380 119.557 120.200 -0.439 0.000 2.110 188 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 188 E C 1.862 178.217 176.600 -0.409 0.000 0.988 188 E CA 1.205 57.248 56.400 -0.595 0.000 0.804 188 E CB -0.273 28.861 29.700 -0.943 0.000 0.745 188 E HN 0.710 nan 8.360 nan 0.000 0.458 189 I N 0.599 121.047 120.570 -0.205 0.000 2.252 189 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 189 I C 2.360 178.482 176.117 0.008 0.000 1.102 189 I CA 0.644 61.882 61.300 -0.103 0.000 1.385 189 I CB -0.107 37.885 38.000 -0.014 0.000 1.064 189 I HN -0.041 nan 8.210 nan 0.000 0.414 190 V N 0.210 120.186 119.914 0.104 0.000 2.332 190 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 190 V C 2.480 178.647 176.094 0.122 0.000 1.055 190 V CA 2.236 64.647 62.300 0.185 0.000 1.038 190 V CB -0.605 31.364 31.823 0.243 0.000 0.651 190 V HN 0.395 nan 8.190 nan 0.000 0.450 191 S N 0.236 116.049 115.700 0.188 0.000 2.383 191 S HA -0.105 4.365 4.470 -0.001 0.000 0.227 191 S C 2.201 176.874 174.600 0.122 0.000 1.026 191 S CA 1.245 59.570 58.200 0.209 0.000 0.981 191 S CB -0.425 63.041 63.200 0.443 0.000 0.818 191 S HN 0.651 nan 8.310 nan 0.000 0.472 192 A N 1.512 124.402 122.820 0.116 0.000 1.930 192 A HA 0.057 4.377 4.320 -0.001 0.000 0.217 192 A C 2.086 179.772 177.584 0.170 0.000 1.175 192 A CA 0.969 53.052 52.037 0.077 0.000 0.627 192 A CB -0.626 18.259 19.000 -0.191 0.000 0.815 192 A HN 0.440 nan 8.150 nan 0.000 0.443 193 L N -0.909 120.316 121.223 0.003 0.000 2.093 193 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 193 L C 2.653 179.276 176.870 -0.411 0.000 1.085 193 L CA 1.693 56.428 54.840 -0.175 0.000 0.755 193 L CB -0.503 41.497 42.059 -0.099 0.000 0.904 193 L HN 0.618 nan 8.230 nan 0.000 0.435 194 E N -0.130 119.711 120.200 -0.598 0.000 2.085 194 E HA -0.305 4.045 4.350 -0.001 0.000 0.194 194 E C 2.192 178.597 176.600 -0.324 0.000 0.994 194 E CA 1.630 57.460 56.400 -0.951 0.000 0.801 194 E CB -0.194 29.003 29.700 -0.838 0.000 0.743 194 E HN 0.444 nan 8.360 nan 0.000 0.453 195 Y N 0.644 120.800 120.300 -0.240 0.000 2.133 195 Y HA -0.217 4.332 4.550 -0.001 0.000 0.287 195 Y C 2.139 177.972 175.900 -0.111 0.000 1.134 195 Y CA 1.625 59.635 58.100 -0.150 0.000 1.133 195 Y CB -0.433 37.893 38.460 -0.223 0.000 0.987 195 Y HN 0.146 nan 8.280 nan 0.000 0.502 196 L N 0.110 121.353 121.223 0.033 0.000 2.012 196 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 196 L C 2.330 179.230 176.870 0.049 0.000 1.073 196 L CA 2.245 57.077 54.840 -0.014 0.000 0.748 196 L CB -0.983 41.202 42.059 0.209 0.000 0.891 196 L HN 0.387 nan 8.230 nan 0.000 0.431 197 H N -1.909 117.151 119.070 -0.015 0.000 2.495 197 H HA -0.030 4.525 4.556 -0.000 0.000 0.287 197 H C 2.023 177.319 175.328 -0.055 0.000 1.033 197 H CA 0.371 56.431 56.048 0.020 0.000 1.307 197 H CB -0.056 29.798 29.762 0.153 0.000 1.401 197 H HN 0.534 nan 8.280 nan 0.000 0.555 198 G N 1.260 110.043 108.800 -0.028 0.000 2.432 198 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.219 198 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.219 198 G C 1.475 176.278 174.900 -0.162 0.000 1.135 198 G CA 0.381 45.415 45.100 -0.110 0.000 0.767 198 G HN 0.191 nan 8.290 nan 0.000 0.550 199 K N 0.500 120.755 120.400 -0.241 0.000 2.444 199 K HA 0.172 4.492 4.320 -0.001 0.000 0.193 199 K C 1.457 177.982 176.600 -0.125 0.000 1.024 199 K CA 0.261 56.408 56.287 -0.233 0.000 1.077 199 K CB -0.264 32.030 32.500 -0.344 0.000 0.833 199 K HN 0.374 nan 8.250 nan 0.000 0.517 200 G N 1.914 110.674 108.800 -0.067 0.000 2.198 200 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.257 200 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.257 200 G C -0.072 174.815 174.900 -0.021 0.000 1.042 200 G CA 0.036 45.112 45.100 -0.040 0.000 0.791 200 G HN 0.322 nan 8.290 nan 0.000 0.502 201 I N 0.060 120.643 120.570 0.021 0.000 2.441 201 I HA 0.551 4.721 4.170 -0.001 0.000 0.295 201 I C 0.425 176.658 176.117 0.194 0.000 0.994 201 I CA -1.144 60.198 61.300 0.069 0.000 1.144 201 I CB 1.769 39.792 38.000 0.038 0.000 1.314 201 I HN -0.045 nan 8.210 nan 0.000 0.445 202 I N 4.895 125.563 120.570 0.163 0.000 2.378 202 I HA 0.202 4.371 4.170 -0.001 0.000 0.291 202 I C 1.105 177.382 176.117 0.267 0.000 0.992 202 I CA -0.518 60.919 61.300 0.227 0.000 1.154 202 I CB 1.623 39.693 38.000 0.116 0.000 1.315 202 I HN 0.695 nan 8.210 nan 0.000 0.448 203 H N 7.056 126.279 119.070 0.254 0.000 2.284 203 H HA 0.038 4.594 4.556 -0.000 0.000 0.304 203 H C 0.952 176.361 175.328 0.136 0.000 1.069 203 H CA 1.868 58.018 56.048 0.169 0.000 1.327 203 H CB 0.470 30.306 29.762 0.123 0.000 1.387 203 H HN 0.607 nan 8.280 nan 0.000 0.498 204 R N -0.631 120.112 120.500 0.405 0.000 3.840 204 R HA -0.160 4.180 4.340 -0.001 0.000 0.464 204 R C -0.574 176.024 176.300 0.497 0.000 0.986 204 R CA 1.107 57.435 56.100 0.380 0.000 1.305 204 R CB -1.498 29.006 30.300 0.341 0.000 1.950 204 R HN 0.340 nan 8.270 nan 0.000 0.526 205 D N 0.368 121.137 120.400 0.615 0.000 3.078 205 D HA 0.154 4.793 4.640 -0.001 0.000 0.363 205 D C -1.103 175.359 176.300 0.269 0.000 1.391 205 D CA -0.390 53.894 54.000 0.473 0.000 0.754 205 D CB 0.318 41.372 40.800 0.424 0.000 1.238 205 D HN -0.003 nan 8.370 nan 0.000 0.500 206 L N 2.250 123.505 121.223 0.054 0.000 2.367 206 L HA 0.425 4.764 4.340 -0.001 0.000 0.275 206 L C -0.103 176.580 176.870 -0.312 0.000 1.129 206 L CA 0.684 55.346 54.840 -0.297 0.000 0.839 206 L CB 0.033 41.973 42.059 -0.198 0.000 1.133 206 L HN 0.269 nan 8.230 nan 0.000 0.453 207 K N 2.626 122.789 120.400 -0.396 0.000 2.703 207 K HA 0.345 4.665 4.320 -0.001 0.000 0.285 207 K C -2.820 173.579 176.600 -0.334 0.000 1.014 207 K CA -1.233 54.681 56.287 -0.623 0.000 0.858 207 K CB 0.274 32.255 32.500 -0.864 0.000 1.467 207 K HN 0.053 nan 8.250 nan 0.000 0.383 208 P HA -0.173 nan 4.420 nan 0.000 0.218 208 P C 0.222 177.480 177.300 -0.070 0.000 1.146 208 P CA 1.372 64.397 63.100 -0.124 0.000 0.813 208 P CB 0.144 31.805 31.700 -0.067 0.000 0.778 209 E N -1.184 118.977 120.200 -0.064 0.000 2.208 209 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 209 E C 1.332 177.927 176.600 -0.007 0.000 0.988 209 E CA 0.779 57.172 56.400 -0.012 0.000 0.828 209 E CB -0.661 29.044 29.700 0.010 0.000 0.763 209 E HN 0.235 nan 8.360 nan 0.000 0.478 210 N N -0.221 118.452 118.700 -0.046 0.000 2.336 210 N HA 0.127 4.866 4.740 -0.001 0.000 0.189 210 N C -0.464 175.017 175.510 -0.047 0.000 1.113 210 N CA 0.258 53.289 53.050 -0.031 0.000 0.858 210 N CB 0.603 39.055 38.487 -0.058 0.000 0.970 210 N HN 0.141 nan 8.380 nan 0.000 0.471 211 I N 1.713 122.248 120.570 -0.059 0.000 2.359 211 I HA 0.251 4.420 4.170 -0.001 0.000 0.284 211 I C -0.369 175.743 176.117 -0.009 0.000 1.018 211 I CA -0.429 60.837 61.300 -0.057 0.000 1.173 211 I CB 1.045 38.988 38.000 -0.094 0.000 1.326 211 I HN -0.268 nan 8.210 nan 0.000 0.462 212 L N 6.471 127.708 121.223 0.023 0.000 2.358 212 L HA 0.604 4.944 4.340 -0.001 0.000 0.268 212 L C -0.586 176.314 176.870 0.051 0.000 1.032 212 L CA -0.927 53.946 54.840 0.055 0.000 0.805 212 L CB 1.528 43.637 42.059 0.083 0.000 1.253 212 L HN 0.406 nan 8.230 nan 0.000 0.452 213 L N 1.652 122.908 121.223 0.056 0.000 2.333 213 L HA 0.384 4.724 4.340 -0.001 0.000 0.280 213 L C -0.203 176.691 176.870 0.039 0.000 1.004 213 L CA -0.692 54.171 54.840 0.038 0.000 0.820 213 L CB 1.624 43.655 42.059 -0.047 0.000 1.247 213 L HN 0.649 nan 8.230 nan 0.000 0.416 214 N N 1.152 119.896 118.700 0.073 0.000 2.366 214 N HA 0.026 4.766 4.740 -0.001 0.000 0.277 214 N C 0.658 176.179 175.510 0.019 0.000 1.275 214 N CA -0.441 52.637 53.050 0.046 0.000 0.964 214 N CB 0.363 38.919 38.487 0.115 0.000 1.167 214 N HN 0.633 nan 8.380 nan 0.000 0.568 215 E N -0.954 119.245 120.200 -0.003 0.000 2.171 215 E HA -0.228 4.122 4.350 -0.001 0.000 0.197 215 E C -0.316 176.296 176.600 0.021 0.000 0.997 215 E CA 1.546 57.942 56.400 -0.006 0.000 0.810 215 E CB -0.142 29.555 29.700 -0.005 0.000 0.738 215 E HN 0.628 nan 8.360 nan 0.000 0.467 216 D N -0.710 119.733 120.400 0.071 0.000 2.342 216 D HA 0.059 4.699 4.640 -0.001 0.000 0.221 216 D C 0.137 176.436 176.300 -0.002 0.000 1.101 216 D CA 0.001 54.046 54.000 0.076 0.000 0.837 216 D CB 0.504 41.426 40.800 0.203 0.000 0.938 216 D HN 0.029 nan 8.370 nan 0.000 0.508 217 M N 0.525 120.123 119.600 -0.004 0.000 2.818 217 M HA -0.196 4.284 4.480 -0.001 0.000 0.204 217 M C -0.691 175.621 176.300 0.020 0.000 0.552 217 M CA 0.871 56.143 55.300 -0.047 0.000 0.687 217 M CB -2.438 30.087 32.600 -0.124 0.000 2.512 217 M HN 0.347 nan 8.290 nan 0.000 0.563 218 H N 0.572 119.776 119.070 0.224 0.000 2.505 218 H HA 0.610 5.166 4.556 -0.001 0.000 0.355 218 H C 0.854 176.314 175.328 0.220 0.000 1.179 218 H CA -0.369 55.862 56.048 0.306 0.000 1.343 218 H CB 1.147 31.126 29.762 0.362 0.000 1.501 218 H HN 0.563 nan 8.280 nan 0.000 0.569 219 I N -0.356 120.359 120.570 0.241 0.000 2.720 219 I HA 0.233 4.402 4.170 -0.001 0.000 0.287 219 I C -0.538 175.648 176.117 0.116 0.000 1.090 219 I CA -0.383 60.965 61.300 0.080 0.000 1.384 219 I CB 0.629 38.571 38.000 -0.097 0.000 1.420 219 I HN 0.380 nan 8.210 nan 0.000 0.575 220 Q N 5.678 125.522 119.800 0.074 0.000 2.275 220 Q HA 0.532 4.872 4.340 -0.001 0.000 0.266 220 Q C -1.139 174.886 176.000 0.041 0.000 1.002 220 Q CA -0.567 55.287 55.803 0.085 0.000 0.761 220 Q CB 2.749 31.578 28.738 0.150 0.000 1.255 220 Q HN 0.648 nan 8.270 nan 0.000 0.446 221 I N 1.648 122.189 120.570 -0.047 0.000 2.441 221 I HA 0.236 4.405 4.170 -0.001 0.000 0.287 221 I C 0.535 176.802 176.117 0.250 0.000 1.049 221 I CA 0.327 61.630 61.300 0.005 0.000 1.381 221 I CB 1.325 39.254 38.000 -0.119 0.000 1.409 221 I HN 0.504 nan 8.210 nan 0.000 0.523 222 T N 3.117 117.756 114.554 0.141 0.000 2.773 222 T HA 0.332 4.681 4.350 -0.001 0.000 0.278 222 T C -1.137 173.549 174.700 -0.022 0.000 1.011 222 T CA -0.269 61.950 62.100 0.199 0.000 1.014 222 T CB 1.169 70.161 68.868 0.207 0.000 1.293 222 T HN 0.772 nan 8.240 nan 0.000 0.554 223 D N -0.057 120.378 120.400 0.059 0.000 3.335 223 D HA -0.127 4.513 4.640 -0.001 0.000 0.254 223 D C -0.519 175.617 176.300 -0.273 0.000 1.055 223 D CA 0.341 54.339 54.000 -0.004 0.000 0.971 223 D CB -1.319 39.503 40.800 0.037 0.000 0.990 223 D HN 0.412 nan 8.370 nan 0.000 0.423 224 F N 0.115 120.060 119.950 -0.007 0.000 2.653 224 F HA 0.353 4.880 4.527 -0.001 0.000 0.304 224 F C 2.360 178.093 175.800 -0.112 0.000 1.092 224 F CA 0.132 58.059 58.000 -0.121 0.000 1.279 224 F CB 0.603 39.577 39.000 -0.045 0.000 1.044 224 F HN 0.367 nan 8.300 nan 0.000 0.564 225 G N 0.069 108.911 108.800 0.070 0.000 2.462 225 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.220 225 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.220 225 G C 1.513 176.416 174.900 0.005 0.000 1.121 225 G CA 1.685 46.828 45.100 0.071 0.000 0.758 225 G HN 0.375 nan 8.290 nan 0.000 0.559 226 T N -2.135 112.299 114.554 -0.200 0.000 3.176 226 T HA 0.687 5.037 4.350 -0.001 0.000 0.263 226 T C 0.863 175.364 174.700 -0.331 0.000 1.021 226 T CA 0.267 62.097 62.100 -0.451 0.000 0.905 226 T CB 0.582 68.717 68.868 -1.221 0.000 1.057 226 T HN 0.368 nan 8.240 nan 0.000 0.558 227 A N 1.379 124.096 122.820 -0.173 0.000 2.346 227 A HA 0.644 4.964 4.320 -0.001 0.000 0.252 227 A C 0.193 177.764 177.584 -0.022 0.000 1.089 227 A CA -0.594 51.408 52.037 -0.058 0.000 0.797 227 A CB 0.448 19.494 19.000 0.077 0.000 1.047 227 A HN 0.513 nan 8.150 nan 0.000 0.494 228 K N 0.154 120.567 120.400 0.022 0.000 2.324 228 K HA 0.548 4.868 4.320 -0.001 0.000 0.253 228 K C -0.929 175.674 176.600 0.005 0.000 0.932 228 K CA -0.611 55.678 56.287 0.003 0.000 0.799 228 K CB 1.815 34.328 32.500 0.023 0.000 1.154 228 K HN 0.824 nan 8.250 nan 0.000 0.425 229 V N 3.194 123.094 119.914 -0.023 0.000 2.427 229 V HA 0.512 4.632 4.120 -0.001 0.000 0.286 229 V C -0.555 175.519 176.094 -0.033 0.000 1.034 229 V CA -0.887 61.394 62.300 -0.031 0.000 0.893 229 V CB 0.961 32.754 31.823 -0.051 0.000 0.982 229 V HN 0.576 nan 8.190 nan 0.000 0.452 243 V N 6.108 125.330 119.914 -1.154 0.000 2.495 243 V HA 0.873 4.993 4.120 -0.001 0.000 0.298 243 V C 0.276 175.512 176.094 -1.431 0.000 1.031 243 V CA 0.519 62.231 62.300 -0.979 0.000 0.871 243 V CB 1.160 32.702 31.823 -0.469 0.000 0.988 243 V HN 1.177 nan 8.190 nan 0.000 0.432 244 G N 4.558 112.968 108.800 -0.650 0.000 2.735 244 G HA2 0.285 4.245 3.960 -0.001 0.000 0.192 244 G HA3 0.285 4.245 3.960 -0.001 0.000 0.192 244 G C 0.066 175.000 174.900 0.057 0.000 1.547 244 G CA -0.038 45.020 45.100 -0.070 0.000 1.080 244 G HN 0.754 nan 8.290 nan 0.000 0.569 245 T N 0.504 115.192 114.554 0.224 0.000 2.845 245 T HA 0.453 4.803 4.350 -0.001 0.000 0.288 245 T C 1.533 176.395 174.700 0.270 0.000 0.980 245 T CA 0.210 62.467 62.100 0.261 0.000 1.071 245 T CB 1.530 70.614 68.868 0.360 0.000 0.941 245 T HN 0.644 nan 8.240 nan 0.000 0.487 246 A N 2.884 125.828 122.820 0.207 0.000 1.892 246 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 246 A C 2.189 179.863 177.584 0.150 0.000 1.188 246 A CA 1.442 53.622 52.037 0.239 0.000 0.631 246 A CB -0.585 18.425 19.000 0.017 0.000 0.822 246 A HN 0.889 nan 8.150 nan 0.000 0.447 247 Q N -2.014 117.767 119.800 -0.031 0.000 2.364 247 Q HA -0.152 4.188 4.340 -0.001 0.000 0.209 247 Q C 0.871 176.673 176.000 -0.329 0.000 0.977 247 Q CA 1.387 57.037 55.803 -0.254 0.000 0.885 247 Q CB -0.254 28.159 28.738 -0.542 0.000 0.941 247 Q HN 0.936 nan 8.270 nan 0.000 0.464 248 Y N 0.111 120.547 120.300 0.228 0.000 2.453 248 Y HA 0.147 4.696 4.550 -0.001 0.000 0.247 248 Y C 1.014 177.077 175.900 0.273 0.000 1.124 248 Y CA -0.702 57.565 58.100 0.278 0.000 1.243 248 Y CB 0.800 39.382 38.460 0.203 0.000 1.213 248 Y HN -0.088 nan 8.280 nan 0.000 0.523 249 V N 0.453 120.490 119.914 0.206 0.000 2.715 249 V HA 0.385 4.505 4.120 -0.001 0.000 0.299 249 V C 0.391 176.275 176.094 -0.350 0.000 1.054 249 V CA -0.954 61.329 62.300 -0.028 0.000 1.077 249 V CB 0.997 32.731 31.823 -0.148 0.000 0.972 249 V HN 0.252 nan 8.190 nan 0.000 0.484 250 S N 3.532 118.902 115.700 -0.550 0.000 2.632 250 S HA 0.502 4.971 4.470 -0.001 0.000 0.271 250 S C -1.813 172.261 174.600 -0.876 0.000 1.260 250 S CA -1.079 56.435 58.200 -1.143 0.000 1.010 250 S CB 1.041 63.841 63.200 -0.667 0.000 0.965 250 S HN 0.677 nan 8.310 nan 0.000 0.534 251 P HA -0.170 nan 4.420 nan 0.000 0.216 251 P C 1.629 178.677 177.300 -0.420 0.000 1.150 251 P CA 1.254 63.973 63.100 -0.635 0.000 0.837 251 P CB -0.075 31.291 31.700 -0.557 0.000 0.786 252 E N 0.007 119.991 120.200 -0.361 0.000 2.153 252 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 252 E C 1.847 178.308 176.600 -0.232 0.000 0.988 252 E CA 1.066 57.324 56.400 -0.237 0.000 0.811 252 E CB -1.278 28.318 29.700 -0.173 0.000 0.746 252 E HN 0.186 nan 8.360 nan 0.000 0.466 253 L N 0.604 121.657 121.223 -0.282 0.000 2.083 253 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 253 L C 2.577 179.260 176.870 -0.311 0.000 1.083 253 L CA 1.245 55.921 54.840 -0.273 0.000 0.752 253 L CB -0.724 41.152 42.059 -0.305 0.000 0.899 253 L HN 0.222 nan 8.230 nan 0.000 0.433 254 L N -1.230 119.769 121.223 -0.373 0.000 2.509 254 L HA -0.039 4.301 4.340 -0.001 0.000 0.222 254 L C 2.038 178.753 176.870 -0.257 0.000 1.123 254 L CA 0.953 55.561 54.840 -0.387 0.000 0.856 254 L CB -0.336 41.439 42.059 -0.474 0.000 0.985 254 L HN 0.369 nan 8.230 nan 0.000 0.456 255 T N -5.502 108.923 114.554 -0.214 0.000 2.989 255 T HA 0.033 4.383 4.350 -0.001 0.000 0.250 255 T C 1.423 176.050 174.700 -0.121 0.000 0.981 255 T CA 0.075 62.083 62.100 -0.152 0.000 0.980 255 T CB 0.465 69.248 68.868 -0.143 0.000 1.133 255 T HN 0.228 nan 8.240 nan 0.000 0.489 256 E N 1.262 121.385 120.200 -0.129 0.000 2.364 256 E HA 0.218 4.567 4.350 -0.001 0.000 0.203 256 E C 0.965 177.510 176.600 -0.092 0.000 0.888 256 E CA 0.175 56.517 56.400 -0.097 0.000 0.989 256 E CB 0.336 29.981 29.700 -0.091 0.000 0.985 256 E HN 0.302 nan 8.360 nan 0.000 0.499 257 K N 0.268 120.598 120.400 -0.116 0.000 3.446 257 K HA -0.156 4.163 4.320 -0.001 0.000 0.312 257 K C -1.044 175.514 176.600 -0.071 0.000 1.329 257 K CA 0.816 57.041 56.287 -0.103 0.000 0.935 257 K CB -1.412 31.039 32.500 -0.082 0.000 1.281 257 K HN 0.118 nan 8.250 nan 0.000 0.457 258 S N -0.452 115.207 115.700 -0.068 0.000 2.707 258 S HA 0.751 5.221 4.470 -0.001 0.000 0.312 258 S C -0.235 174.338 174.600 -0.045 0.000 1.116 258 S CA -0.103 58.071 58.200 -0.043 0.000 1.078 258 S CB 1.509 64.687 63.200 -0.037 0.000 0.997 258 S HN 0.435 nan 8.310 nan 0.000 0.477 259 A N 3.119 125.926 122.820 -0.022 0.000 2.336 259 A HA 0.955 5.274 4.320 -0.001 0.000 0.291 259 A C 0.397 177.978 177.584 -0.005 0.000 1.266 259 A CA -0.051 51.978 52.037 -0.013 0.000 0.891 259 A CB -0.265 18.750 19.000 0.025 0.000 1.366 259 A HN 1.836 nan 8.150 nan 0.000 0.507 260 C N -3.999 115.304 119.300 0.005 0.000 3.233 260 C HA 0.488 4.947 4.460 -0.001 0.000 0.358 260 C C 1.035 176.012 174.990 -0.022 0.000 1.461 260 C CA -0.590 58.419 59.018 -0.014 0.000 1.180 260 C CB 0.406 28.131 27.740 -0.025 0.000 1.604 260 C HN 0.934 nan 8.230 nan 0.000 0.437 261 K N 0.797 121.130 120.400 -0.111 0.000 2.127 261 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 261 K C 2.143 178.741 176.600 -0.004 0.000 1.047 261 K CA 2.101 58.222 56.287 -0.276 0.000 0.927 261 K CB -0.388 31.832 32.500 -0.466 0.000 0.716 261 K HN 0.605 nan 8.250 nan 0.000 0.450 262 S N 0.497 116.215 115.700 0.030 0.000 2.419 262 S HA -0.104 4.366 4.470 -0.001 0.000 0.235 262 S C 1.809 176.508 174.600 0.165 0.000 1.019 262 S CA 1.216 59.476 58.200 0.100 0.000 0.982 262 S CB -0.098 63.140 63.200 0.063 0.000 0.789 262 S HN 0.265 nan 8.310 nan 0.000 0.490 263 S N 1.391 117.171 115.700 0.134 0.000 2.402 263 S HA -0.089 4.380 4.470 -0.001 0.000 0.229 263 S C 1.427 176.187 174.600 0.268 0.000 1.021 263 S CA 1.039 59.333 58.200 0.156 0.000 0.974 263 S CB -0.366 62.888 63.200 0.090 0.000 0.800 263 S HN 0.517 nan 8.310 nan 0.000 0.484 264 D N 1.593 122.167 120.400 0.290 0.000 2.178 264 D HA 0.014 4.654 4.640 -0.001 0.000 0.202 264 D C 1.814 178.295 176.300 0.301 0.000 0.974 264 D CA 0.654 54.850 54.000 0.327 0.000 0.841 264 D CB -0.271 40.797 40.800 0.448 0.000 0.953 264 D HN 0.319 nan 8.370 nan 0.000 0.478 265 L N -0.117 121.289 121.223 0.305 0.000 2.109 265 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 265 L C 2.492 179.505 176.870 0.238 0.000 1.086 265 L CA 0.610 55.593 54.840 0.239 0.000 0.760 265 L CB -0.300 41.870 42.059 0.185 0.000 0.910 265 L HN 0.245 nan 8.230 nan 0.000 0.437 266 W N 1.642 123.005 121.300 0.104 0.000 2.335 266 W HA -0.272 4.388 4.660 -0.000 0.000 0.311 266 W C 2.395 178.987 176.519 0.121 0.000 1.213 266 W CA 2.022 59.421 57.345 0.090 0.000 1.274 266 W CB -0.214 29.283 29.460 0.061 0.000 1.148 266 W HN 0.167 nan 8.180 nan 0.000 0.498 267 A N 0.995 124.072 122.820 0.429 0.000 1.978 267 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 267 A C 2.010 179.697 177.584 0.171 0.000 1.170 267 A CA 1.888 54.132 52.037 0.346 0.000 0.636 267 A CB -1.127 18.055 19.000 0.303 0.000 0.810 267 A HN 0.402 nan 8.150 nan 0.000 0.448 268 L N 0.031 121.335 121.223 0.134 0.000 2.027 268 L HA 0.024 4.364 4.340 -0.001 0.000 0.206 268 L C 2.381 179.289 176.870 0.064 0.000 1.074 268 L CA 2.397 57.298 54.840 0.103 0.000 0.745 268 L CB -1.180 40.960 42.059 0.135 0.000 0.898 268 L HN 0.276 nan 8.230 nan 0.000 0.433 269 G N -0.739 108.056 108.800 -0.009 0.000 2.513 269 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.219 269 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.219 269 G C 1.573 176.414 174.900 -0.098 0.000 1.160 269 G CA 1.263 46.305 45.100 -0.097 0.000 0.767 269 G HN 0.574 nan 8.290 nan 0.000 0.571 270 C N 0.164 119.380 119.300 -0.140 0.000 2.425 270 C HA 0.057 4.516 4.460 -0.001 0.000 0.277 270 C C 2.854 177.932 174.990 0.147 0.000 1.280 270 C CA 0.549 59.539 59.018 -0.047 0.000 1.744 270 C CB -1.003 26.800 27.740 0.104 0.000 1.989 270 C HN 0.478 nan 8.230 nan 0.000 0.491 271 I N 0.476 121.139 120.570 0.154 0.000 2.286 271 I HA -0.131 4.039 4.170 -0.001 0.000 0.245 271 I C 2.286 178.455 176.117 0.086 0.000 1.104 271 I CA 1.420 62.793 61.300 0.122 0.000 1.397 271 I CB -0.325 37.705 38.000 0.050 0.000 1.072 271 I HN 0.264 nan 8.210 nan 0.000 0.417 272 I N -0.051 120.582 120.570 0.105 0.000 2.127 272 I HA -0.372 3.798 4.170 -0.001 0.000 0.241 272 I C 2.644 178.843 176.117 0.138 0.000 1.075 272 I CA 1.839 63.203 61.300 0.106 0.000 1.334 272 I CB -0.565 37.498 38.000 0.103 0.000 1.040 272 I HN 0.212 nan 8.210 nan 0.000 0.405 273 Y N 1.446 121.802 120.300 0.094 0.000 2.128 273 Y HA -0.368 4.182 4.550 -0.000 0.000 0.284 273 Y C 2.774 178.732 175.900 0.098 0.000 1.154 273 Y CA 2.243 60.464 58.100 0.201 0.000 1.149 273 Y CB -0.345 38.115 38.460 0.000 0.000 0.976 273 Y HN 0.189 nan 8.280 nan 0.000 0.505 274 Q N -0.711 119.206 119.800 0.195 0.000 2.167 274 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 274 Q C 1.945 177.882 176.000 -0.105 0.000 0.970 274 Q CA 1.205 57.050 55.803 0.069 0.000 0.855 274 Q CB -0.143 28.671 28.738 0.126 0.000 0.911 274 Q HN 0.470 nan 8.270 nan 0.000 0.438 275 L N -0.218 120.916 121.223 -0.149 0.000 2.046 275 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 275 L C 2.191 178.925 176.870 -0.227 0.000 1.077 275 L CA 1.272 55.920 54.840 -0.320 0.000 0.747 275 L CB -0.735 41.185 42.059 -0.232 0.000 0.896 275 L HN 0.146 nan 8.230 nan 0.000 0.432 276 V N -1.264 118.495 119.914 -0.259 0.000 2.599 276 V HA 0.017 4.136 4.120 -0.001 0.000 0.245 276 V C 2.423 178.227 176.094 -0.484 0.000 1.046 276 V CA 1.110 63.129 62.300 -0.469 0.000 1.065 276 V CB -0.511 30.672 31.823 -1.066 0.000 0.703 276 V HN 0.420 nan 8.190 nan 0.000 0.464 277 A N -0.687 121.886 122.820 -0.412 0.000 1.984 277 A HA 0.411 4.731 4.320 -0.001 0.000 0.214 277 A C 2.072 179.555 177.584 -0.168 0.000 1.173 277 A CA 1.355 53.196 52.037 -0.327 0.000 0.673 277 A CB -0.128 18.524 19.000 -0.580 0.000 0.830 277 A HN 1.104 nan 8.150 nan 0.000 0.453 278 G N -2.024 106.699 108.800 -0.128 0.000 2.194 278 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.236 278 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.236 278 G C -0.033 174.860 174.900 -0.011 0.000 0.987 278 G CA 0.230 45.300 45.100 -0.051 0.000 0.635 278 G HN 0.616 nan 8.290 nan 0.000 0.520 279 L N 0.760 121.991 121.223 0.012 0.000 2.466 279 L HA 0.507 4.847 4.340 -0.001 0.000 0.258 279 L C -2.402 174.573 176.870 0.174 0.000 0.973 279 L CA -2.447 52.438 54.840 0.075 0.000 0.826 279 L CB 2.852 44.954 42.059 0.071 0.000 1.372 279 L HN -0.129 nan 8.230 nan 0.000 0.409 280 P HA 0.121 nan 4.420 nan 0.000 0.272 280 P C -2.345 174.887 177.300 -0.114 0.000 1.223 280 P CA -1.206 61.910 63.100 0.027 0.000 0.784 280 P CB 0.418 32.041 31.700 -0.127 0.000 0.923 281 P HA -0.031 nan 4.420 nan 0.000 0.220 281 P C -0.046 176.697 177.300 -0.928 0.000 1.152 281 P CA 1.258 63.619 63.100 -1.233 0.000 0.812 281 P CB 0.122 30.552 31.700 -2.116 0.000 0.792 282 F N 1.659 121.419 119.950 -0.318 0.000 2.427 282 F HA 0.516 5.043 4.527 -0.000 0.000 0.346 282 F C 1.163 176.873 175.800 -0.150 0.000 1.120 282 F CA -0.781 57.107 58.000 -0.186 0.000 1.033 282 F CB 1.454 40.372 39.000 -0.137 0.000 1.126 282 F HN -0.116 nan 8.300 nan 0.000 0.462 283 R N 1.740 122.269 120.500 0.048 0.000 2.664 283 R HA 0.934 5.274 4.340 -0.001 0.000 0.260 283 R C -2.081 174.217 176.300 -0.004 0.000 1.062 283 R CA -1.118 54.980 56.100 -0.003 0.000 0.902 283 R CB 1.520 31.805 30.300 -0.024 0.000 1.258 283 R HN 0.899 nan 8.270 nan 0.000 0.465 284 A N 0.544 123.351 122.820 -0.022 0.000 2.483 284 A HA 0.605 4.925 4.320 -0.001 0.000 0.294 284 A C 0.562 178.129 177.584 -0.028 0.000 1.077 284 A CA -0.408 51.617 52.037 -0.019 0.000 0.633 284 A CB 0.460 19.449 19.000 -0.019 0.000 1.318 284 A HN 0.952 nan 8.150 nan 0.000 0.455 285 G N -0.129 108.660 108.800 -0.018 0.000 2.469 285 G HA2 0.080 4.040 3.960 -0.001 0.000 0.220 285 G HA3 0.080 4.040 3.960 -0.001 0.000 0.220 285 G C 0.427 175.309 174.900 -0.031 0.000 1.136 285 G CA 1.872 46.961 45.100 -0.018 0.000 0.759 285 G HN 1.629 nan 8.290 nan 0.000 0.562 286 N N -3.057 115.616 118.700 -0.044 0.000 3.039 286 N HA 0.243 4.983 4.740 -0.001 0.000 0.257 286 N C 0.387 175.807 175.510 -0.150 0.000 1.497 286 N CA -0.242 52.766 53.050 -0.070 0.000 0.861 286 N CB 0.874 39.339 38.487 -0.037 0.000 1.479 286 N HN -0.051 nan 8.380 nan 0.000 0.547 287 E N -0.996 119.075 120.200 -0.216 0.000 2.085 287 E HA -0.283 4.067 4.350 -0.001 0.000 0.194 287 E C 0.974 177.149 176.600 -0.710 0.000 0.994 287 E CA 1.264 57.362 56.400 -0.503 0.000 0.801 287 E CB -0.179 29.264 29.700 -0.429 0.000 0.743 287 E HN 0.594 nan 8.360 nan 0.000 0.453 288 Y N 0.683 120.742 120.300 -0.401 0.000 2.242 288 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 288 Y C 1.818 177.626 175.900 -0.153 0.000 1.137 288 Y CA 1.376 59.339 58.100 -0.230 0.000 1.181 288 Y CB -0.028 38.381 38.460 -0.084 0.000 0.989 288 Y HN 0.024 nan 8.280 nan 0.000 0.527 289 L N -0.374 120.818 121.223 -0.051 0.000 2.141 289 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 289 L C 2.334 179.111 176.870 -0.154 0.000 1.094 289 L CA 1.113 55.911 54.840 -0.070 0.000 0.763 289 L CB -0.467 41.600 42.059 0.013 0.000 0.908 289 L HN 0.287 nan 8.230 nan 0.000 0.437 290 I N -0.898 119.537 120.570 -0.224 0.000 2.179 290 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 290 I C 2.327 178.378 176.117 -0.110 0.000 1.088 290 I CA 1.340 62.530 61.300 -0.183 0.000 1.357 290 I CB -0.293 37.538 38.000 -0.281 0.000 1.051 290 I HN 0.122 nan 8.210 nan 0.000 0.409 291 F N 1.078 120.888 119.950 -0.233 0.000 2.234 291 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 291 F C 2.658 178.260 175.800 -0.331 0.000 1.087 291 F CA 0.948 58.770 58.000 -0.296 0.000 1.340 291 F CB -1.176 37.642 39.000 -0.304 0.000 1.031 291 F HN 0.164 nan 8.300 nan 0.000 0.500 292 Q N 0.405 120.090 119.800 -0.192 0.000 2.020 292 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 292 Q C 2.185 178.123 176.000 -0.102 0.000 0.982 292 Q CA 1.414 57.102 55.803 -0.191 0.000 0.838 292 Q CB -0.277 28.329 28.738 -0.220 0.000 0.899 292 Q HN 0.396 nan 8.270 nan 0.000 0.423 293 K N 0.380 120.745 120.400 -0.058 0.000 2.103 293 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 293 K C 2.044 178.604 176.600 -0.066 0.000 1.048 293 K CA 1.084 57.391 56.287 0.033 0.000 0.930 293 K CB -0.171 32.421 32.500 0.153 0.000 0.716 293 K HN 0.215 nan 8.250 nan 0.000 0.444 294 I N 1.501 121.886 120.570 -0.308 0.000 2.133 294 I HA -0.260 3.910 4.170 -0.001 0.000 0.238 294 I C 2.412 178.331 176.117 -0.331 0.000 1.074 294 I CA 1.170 62.087 61.300 -0.639 0.000 1.342 294 I CB -0.379 37.275 38.000 -0.577 0.000 1.053 294 I HN 0.164 nan 8.210 nan 0.000 0.404 295 I N -1.191 119.231 120.570 -0.246 0.000 2.700 295 I HA -0.217 3.952 4.170 -0.001 0.000 0.261 295 I C 1.949 178.016 176.117 -0.083 0.000 1.219 295 I CA 1.601 62.791 61.300 -0.182 0.000 1.463 295 I CB -0.435 37.463 38.000 -0.169 0.000 1.092 295 I HN 0.157 nan 8.210 nan 0.000 0.452 296 K N 0.686 121.059 120.400 -0.046 0.000 2.393 296 K HA 0.200 4.520 4.320 -0.001 0.000 0.193 296 K C 0.593 177.251 176.600 0.097 0.000 1.026 296 K CA -0.116 56.183 56.287 0.020 0.000 1.064 296 K CB 0.366 32.879 32.500 0.023 0.000 0.833 296 K HN 0.191 nan 8.250 nan 0.000 0.521 297 L N 2.011 123.320 121.223 0.144 0.000 3.634 297 L HA -0.213 4.127 4.340 -0.001 0.000 0.423 297 L C -0.396 176.732 176.870 0.429 0.000 1.253 297 L CA 0.789 55.847 54.840 0.362 0.000 0.885 297 L CB -1.179 41.071 42.059 0.317 0.000 1.789 297 L HN 0.197 nan 8.230 nan 0.000 0.904 298 E N 1.214 121.644 120.200 0.385 0.000 1.941 298 E HA 0.417 4.766 4.350 -0.001 0.000 0.275 298 E C -0.540 176.247 176.600 0.312 0.000 1.113 298 E CA -0.242 56.313 56.400 0.258 0.000 0.878 298 E CB 0.287 30.081 29.700 0.155 0.000 1.070 298 E HN 0.430 nan 8.360 nan 0.000 0.399 299 Y N 1.298 121.530 120.300 -0.113 0.000 2.689 299 Y HA 0.536 5.086 4.550 -0.001 0.000 0.333 299 Y C -1.726 173.925 175.900 -0.414 0.000 1.208 299 Y CA -1.443 56.412 58.100 -0.408 0.000 1.055 299 Y CB 1.206 39.088 38.460 -0.963 0.000 1.304 299 Y HN 0.086 nan 8.280 nan 0.000 0.455 300 D N 0.943 120.961 120.400 -0.636 0.000 2.547 300 D HA 0.416 5.056 4.640 -0.001 0.000 0.231 300 D C -1.663 174.303 176.300 -0.556 0.000 1.099 300 D CA -0.257 53.401 54.000 -0.570 0.000 0.901 300 D CB 2.326 42.985 40.800 -0.236 0.000 1.478 300 D HN 0.424 nan 8.370 nan 0.000 0.471 301 F N 1.139 120.929 119.950 -0.267 0.000 2.415 301 F HA 0.354 4.881 4.527 0.000 0.000 0.348 301 F C -1.584 174.134 175.800 -0.137 0.000 1.119 301 F CA -1.597 56.246 58.000 -0.261 0.000 1.069 301 F CB 0.882 39.599 39.000 -0.470 0.000 1.124 301 F HN -0.097 nan 8.300 nan 0.000 0.472 302 P HA 0.077 nan 4.420 nan 0.000 0.269 302 P C 0.325 177.693 177.300 0.114 0.000 1.217 302 P CA -0.052 63.104 63.100 0.095 0.000 0.783 302 P CB 0.772 32.524 31.700 0.087 0.000 0.898 303 E N 0.283 120.520 120.200 0.061 0.000 2.152 303 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 303 E C 0.911 177.539 176.600 0.046 0.000 0.983 303 E CA 0.768 57.197 56.400 0.049 0.000 0.818 303 E CB -0.082 29.633 29.700 0.025 0.000 0.758 303 E HN 0.346 nan 8.360 nan 0.000 0.467 304 K N 0.765 121.175 120.400 0.016 0.000 3.233 304 K HA 0.039 4.358 4.320 -0.001 0.000 0.283 304 K C -1.141 175.357 176.600 -0.170 0.000 1.209 304 K CA -0.137 56.121 56.287 -0.048 0.000 1.197 304 K CB -0.339 32.121 32.500 -0.066 0.000 1.431 304 K HN -0.092 nan 8.250 nan 0.000 0.326 305 F N 1.155 120.963 119.950 -0.237 0.000 2.427 305 F HA 0.324 4.850 4.527 -0.001 0.000 0.348 305 F C -0.577 175.067 175.800 -0.259 0.000 1.125 305 F CA -1.243 56.541 58.000 -0.361 0.000 0.989 305 F CB 0.621 39.519 39.000 -0.171 0.000 1.165 305 F HN 0.011 nan 8.300 nan 0.000 0.442 306 F N 7.659 127.514 119.950 -0.159 0.000 2.580 306 F HA 0.028 4.555 4.527 -0.000 0.000 0.398 306 F C -1.222 174.614 175.800 0.061 0.000 1.023 306 F CA -1.172 56.801 58.000 -0.045 0.000 1.188 306 F CB 0.001 38.943 39.000 -0.097 0.000 1.005 306 F HN 0.445 nan 8.300 nan 0.000 0.546 307 P HA -0.197 nan 4.420 nan 0.000 0.215 307 P C 1.128 178.479 177.300 0.086 0.000 1.157 307 P CA 1.624 64.787 63.100 0.105 0.000 0.868 307 P CB 0.128 31.873 31.700 0.075 0.000 0.788 308 K N -0.378 120.108 120.400 0.143 0.000 2.209 308 K HA -0.031 4.289 4.320 -0.001 0.000 0.204 308 K C 2.217 178.846 176.600 0.047 0.000 1.048 308 K CA 1.276 57.672 56.287 0.182 0.000 0.940 308 K CB -0.458 32.211 32.500 0.282 0.000 0.729 308 K HN 0.043 nan 8.250 nan 0.000 0.451 309 A N 1.512 124.250 122.820 -0.137 0.000 1.968 309 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 309 A C 2.075 179.609 177.584 -0.084 0.000 1.169 309 A CA 1.038 52.746 52.037 -0.549 0.000 0.638 309 A CB -0.343 18.381 19.000 -0.459 0.000 0.812 309 A HN 0.182 nan 8.150 nan 0.000 0.446 310 R N -0.217 120.318 120.500 0.058 0.000 2.075 310 R HA -0.157 4.182 4.340 -0.001 0.000 0.232 310 R C 1.865 177.993 176.300 -0.287 0.000 1.126 310 R CA 1.735 57.670 56.100 -0.274 0.000 0.963 310 R CB -0.398 29.580 30.300 -0.536 0.000 0.858 310 R HN 0.607 nan 8.270 nan 0.000 0.435 311 D N 0.398 120.730 120.400 -0.113 0.000 2.144 311 D HA -0.168 4.472 4.640 -0.001 0.000 0.200 311 D C 1.977 178.321 176.300 0.073 0.000 0.978 311 D CA 0.817 54.819 54.000 0.004 0.000 0.833 311 D CB 0.157 41.025 40.800 0.114 0.000 0.961 311 D HN 0.223 nan 8.370 nan 0.000 0.470 312 L N 0.735 121.909 121.223 -0.082 0.000 2.056 312 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 312 L C 2.433 179.238 176.870 -0.107 0.000 1.078 312 L CA 1.279 55.908 54.840 -0.352 0.000 0.749 312 L CB -0.666 40.930 42.059 -0.772 0.000 0.901 312 L HN -0.124 nan 8.230 nan 0.000 0.433 313 V N 0.139 120.034 119.914 -0.031 0.000 2.332 313 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 313 V C 2.489 178.658 176.094 0.124 0.000 1.055 313 V CA 2.210 64.567 62.300 0.095 0.000 1.038 313 V CB -0.788 31.231 31.823 0.327 0.000 0.651 313 V HN 0.541 nan 8.190 nan 0.000 0.450 314 E N -0.175 120.118 120.200 0.155 0.000 2.268 314 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 314 E C 1.945 178.614 176.600 0.115 0.000 0.995 314 E CA 0.755 57.261 56.400 0.177 0.000 0.836 314 E CB -0.116 29.656 29.700 0.120 0.000 0.763 314 E HN 0.585 nan 8.360 nan 0.000 0.491 315 K N 0.142 120.596 120.400 0.089 0.000 2.444 315 K HA 0.095 4.415 4.320 -0.001 0.000 0.193 315 K C 1.566 178.213 176.600 0.079 0.000 1.024 315 K CA 0.189 56.533 56.287 0.094 0.000 1.077 315 K CB 0.428 33.002 32.500 0.124 0.000 0.833 315 K HN 0.106 nan 8.250 nan 0.000 0.517 316 L N -0.071 121.180 121.223 0.048 0.000 2.445 316 L HA 0.141 4.481 4.340 -0.001 0.000 0.207 316 L C 0.674 177.530 176.870 -0.023 0.000 1.053 316 L CA 0.057 54.913 54.840 0.027 0.000 0.841 316 L CB 0.219 42.273 42.059 -0.009 0.000 1.074 316 L HN 0.054 nan 8.230 nan 0.000 0.479 317 L N 2.428 123.563 121.223 -0.146 0.000 2.384 317 L HA 0.211 4.551 4.340 -0.001 0.000 0.258 317 L C -0.952 175.968 176.870 0.085 0.000 1.266 317 L CA -0.159 54.461 54.840 -0.367 0.000 1.162 317 L CB -0.027 41.687 42.059 -0.575 0.000 1.375 317 L HN -0.051 nan 8.230 nan 0.000 0.420 318 V N 2.468 122.561 119.914 0.299 0.000 2.531 318 V HA 0.152 4.272 4.120 -0.001 0.000 0.301 318 V C 0.892 177.192 176.094 0.342 0.000 1.034 318 V CA -0.600 61.872 62.300 0.287 0.000 0.865 318 V CB 2.405 34.338 31.823 0.183 0.000 0.995 318 V HN 0.418 nan 8.190 nan 0.000 0.424 319 L N 2.118 123.489 121.223 0.246 0.000 2.042 319 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 319 L C 1.332 178.229 176.870 0.045 0.000 1.076 319 L CA 1.645 56.550 54.840 0.108 0.000 0.749 319 L CB -0.589 41.506 42.059 0.060 0.000 0.893 319 L HN 0.786 nan 8.230 nan 0.000 0.432 320 D N -0.448 119.991 120.400 0.066 0.000 2.344 320 D HA 0.188 4.828 4.640 -0.001 0.000 0.253 320 D C 1.187 177.520 176.300 0.055 0.000 1.255 320 D CA 0.543 54.566 54.000 0.039 0.000 0.894 320 D CB 1.219 42.042 40.800 0.038 0.000 1.067 320 D HN 0.163 nan 8.370 nan 0.000 0.492 321 A N 3.097 125.934 122.820 0.029 0.000 2.076 321 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 321 A C 1.904 179.513 177.584 0.041 0.000 1.160 321 A CA 1.923 53.984 52.037 0.041 0.000 0.653 321 A CB -0.649 18.353 19.000 0.003 0.000 0.801 321 A HN 0.653 nan 8.150 nan 0.000 0.455 322 T N -3.698 110.873 114.554 0.028 0.000 3.148 322 T HA 0.158 4.508 4.350 -0.001 0.000 0.253 322 T C 1.027 175.746 174.700 0.032 0.000 1.134 322 T CA 0.615 62.729 62.100 0.023 0.000 1.051 322 T CB 0.015 68.891 68.868 0.013 0.000 0.959 322 T HN 0.362 nan 8.240 nan 0.000 0.525 323 K N 0.726 121.155 120.400 0.048 0.000 2.438 323 K HA 0.269 4.588 4.320 -0.001 0.000 0.205 323 K C 0.163 176.805 176.600 0.069 0.000 1.033 323 K CA -0.257 56.063 56.287 0.055 0.000 1.089 323 K CB 0.957 33.492 32.500 0.059 0.000 0.857 323 K HN 0.317 nan 8.250 nan 0.000 0.522 324 R N 1.328 121.873 120.500 0.075 0.000 2.265 324 R HA 0.169 4.509 4.340 -0.001 0.000 0.314 324 R C -0.146 176.183 176.300 0.048 0.000 1.053 324 R CA -0.665 55.485 56.100 0.084 0.000 0.931 324 R CB 0.540 30.910 30.300 0.116 0.000 1.024 324 R HN -0.075 nan 8.270 nan 0.000 0.457 325 L N 2.584 123.839 121.223 0.054 0.000 2.578 325 L HA 0.044 4.384 4.340 -0.001 0.000 0.279 325 L C 1.273 178.118 176.870 -0.042 0.000 1.227 325 L CA 2.095 56.955 54.840 0.033 0.000 0.900 325 L CB 0.566 42.676 42.059 0.085 0.000 1.144 325 L HN 0.950 nan 8.230 nan 0.000 0.496 326 G N 1.935 110.659 108.800 -0.127 0.000 2.258 326 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.233 326 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.233 326 G C 0.483 175.186 174.900 -0.327 0.000 1.006 326 G CA 0.061 44.931 45.100 -0.383 0.000 0.620 326 G HN 1.175 nan 8.290 nan 0.000 0.511 327 C N 0.765 119.993 119.300 -0.121 0.000 2.595 327 C HA 0.735 5.195 4.460 -0.001 0.000 0.384 327 C C 1.863 176.834 174.990 -0.032 0.000 1.289 327 C CA 0.409 59.396 59.018 -0.051 0.000 2.372 327 C CB 0.993 28.731 27.740 -0.003 0.000 2.593 327 C HN 0.534 nan 8.230 nan 0.000 0.639 328 E N 0.797 120.994 120.200 -0.006 0.000 2.153 328 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 328 E C 1.572 178.176 176.600 0.006 0.000 0.988 328 E CA 1.593 57.998 56.400 0.009 0.000 0.811 328 E CB -0.114 29.596 29.700 0.016 0.000 0.746 328 E HN 0.801 nan 8.360 nan 0.000 0.466 329 E N -0.013 120.189 120.200 0.004 0.000 2.472 329 E HA -0.042 4.308 4.350 -0.001 0.000 0.200 329 E C 1.135 177.741 176.600 0.009 0.000 1.046 329 E CA 0.612 57.016 56.400 0.007 0.000 0.871 329 E CB 0.178 29.882 29.700 0.008 0.000 0.806 329 E HN 0.154 nan 8.360 nan 0.000 0.533 330 M N 0.103 119.706 119.600 0.005 0.000 2.405 330 M HA 0.124 4.603 4.480 -0.001 0.000 0.292 330 M C -0.339 175.963 176.300 0.004 0.000 1.111 330 M CA 0.279 55.584 55.300 0.008 0.000 0.979 330 M CB 0.574 33.179 32.600 0.008 0.000 1.426 330 M HN -0.119 nan 8.290 nan 0.000 0.509 331 E N 0.112 120.315 120.200 0.005 0.000 2.957 331 E HA -0.137 4.212 4.350 -0.001 0.000 0.287 331 E C 0.722 177.329 176.600 0.010 0.000 0.976 331 E CA 1.003 57.410 56.400 0.012 0.000 0.907 331 E CB -2.309 27.399 29.700 0.015 0.000 1.456 331 E HN 0.755 nan 8.360 nan 0.000 0.421 332 G N -0.502 108.290 108.800 -0.013 0.000 2.568 332 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.222 332 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.222 332 G C 0.297 175.151 174.900 -0.077 0.000 1.321 332 G CA -0.019 45.076 45.100 -0.008 0.000 0.893 332 G HN 0.098 nan 8.290 nan 0.000 0.569 333 Y N 1.999 122.293 120.300 -0.010 0.000 2.561 333 Y HA 0.206 4.755 4.550 -0.001 0.000 0.291 333 Y C 2.837 178.663 175.900 -0.123 0.000 1.141 333 Y CA 1.765 59.826 58.100 -0.065 0.000 1.303 333 Y CB -0.243 38.159 38.460 -0.098 0.000 1.015 333 Y HN 0.727 nan 8.280 nan 0.000 0.547 334 G N 1.193 110.011 108.800 0.031 0.000 2.480 334 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 334 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 334 G C -0.518 174.376 174.900 -0.009 0.000 1.200 334 G CA 0.807 45.896 45.100 -0.019 0.000 0.782 334 G HN 0.264 nan 8.290 nan 0.000 0.554 335 P HA -0.052 nan 4.420 nan 0.000 0.216 335 P C 2.075 179.435 177.300 0.100 0.000 1.150 335 P CA 0.479 63.610 63.100 0.052 0.000 0.837 335 P CB -0.067 31.658 31.700 0.042 0.000 0.786 336 L N -0.324 120.933 121.223 0.056 0.000 1.994 336 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 336 L C 1.941 178.932 176.870 0.201 0.000 1.071 336 L CA 1.982 56.896 54.840 0.123 0.000 0.745 336 L CB -0.422 41.631 42.059 -0.011 0.000 0.892 336 L HN -0.075 nan 8.230 nan 0.000 0.431 337 K N -0.370 119.982 120.400 -0.080 0.000 2.362 337 K HA -0.053 4.267 4.320 -0.001 0.000 0.200 337 K C 1.588 178.274 176.600 0.143 0.000 1.046 337 K CA 0.914 57.003 56.287 -0.330 0.000 0.952 337 K CB -0.067 31.749 32.500 -1.139 0.000 0.753 337 K HN 0.353 nan 8.250 nan 0.000 0.466 338 A N 0.561 123.482 122.820 0.168 0.000 2.275 338 A HA -0.028 4.292 4.320 -0.001 0.000 0.212 338 A C 0.242 177.994 177.584 0.280 0.000 1.201 338 A CA -0.177 51.985 52.037 0.207 0.000 0.843 338 A CB -0.344 18.720 19.000 0.107 0.000 0.873 338 A HN 0.253 nan 8.150 nan 0.000 0.492 339 H N 0.919 120.180 119.070 0.318 0.000 3.001 339 H HA 0.042 4.598 4.556 -0.000 0.000 0.334 339 H C -1.748 173.746 175.328 0.277 0.000 1.034 339 H CA -0.878 55.345 56.048 0.292 0.000 1.420 339 H CB 1.068 31.035 29.762 0.343 0.000 1.405 339 H HN 0.030 nan 8.280 nan 0.000 0.593 340 P HA -0.182 nan 4.420 nan 0.000 0.218 340 P C 1.444 178.882 177.300 0.230 0.000 1.148 340 P CA 0.920 64.071 63.100 0.085 0.000 0.822 340 P CB -0.188 31.481 31.700 -0.051 0.000 0.784 341 F N -0.464 119.638 119.950 0.253 0.000 2.236 341 F HA -0.141 4.385 4.527 -0.000 0.000 0.302 341 F C 1.183 176.896 175.800 -0.146 0.000 1.073 341 F CA 1.298 59.279 58.000 -0.033 0.000 1.336 341 F CB -0.651 38.185 39.000 -0.273 0.000 1.040 341 F HN -0.182 nan 8.300 nan 0.000 0.507 342 F N 0.316 120.362 119.950 0.159 0.000 2.639 342 F HA 0.196 4.723 4.527 -0.001 0.000 0.300 342 F C 1.886 177.720 175.800 0.056 0.000 1.109 342 F CA -0.212 57.806 58.000 0.029 0.000 1.335 342 F CB -1.089 38.152 39.000 0.401 0.000 1.014 342 F HN 0.045 nan 8.300 nan 0.000 0.537 343 E N 0.815 121.110 120.200 0.158 0.000 2.097 343 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 343 E C 1.750 178.399 176.600 0.081 0.000 1.000 343 E CA 1.770 58.246 56.400 0.127 0.000 0.804 343 E CB 0.065 29.805 29.700 0.067 0.000 0.740 343 E HN 0.308 nan 8.360 nan 0.000 0.454 344 S N -0.399 115.306 115.700 0.007 0.000 2.583 344 S HA 0.221 4.691 4.470 -0.001 0.000 0.239 344 S C -0.052 174.505 174.600 -0.071 0.000 0.966 344 S CA -0.720 57.465 58.200 -0.026 0.000 0.973 344 S CB 0.727 63.894 63.200 -0.055 0.000 0.794 344 S HN -0.003 nan 8.310 nan 0.000 0.463 345 V N 2.357 122.211 119.914 -0.100 0.000 2.394 345 V HA 0.365 4.485 4.120 -0.001 0.000 0.282 345 V C 0.137 176.037 176.094 -0.323 0.000 1.031 345 V CA -0.416 61.687 62.300 -0.329 0.000 0.881 345 V CB 1.434 32.843 31.823 -0.691 0.000 0.982 345 V HN 0.427 nan 8.190 nan 0.000 0.451 346 T N 5.353 119.756 114.554 -0.251 0.000 2.747 346 T HA 0.138 4.488 4.350 -0.001 0.000 0.301 346 T C 0.464 175.092 174.700 -0.121 0.000 0.952 346 T CA 0.012 62.053 62.100 -0.099 0.000 0.983 346 T CB 0.161 69.011 68.868 -0.031 0.000 0.930 346 T HN 0.733 nan 8.240 nan 0.000 0.494 347 W N 1.376 122.675 121.300 -0.003 0.000 2.678 347 W HA 0.089 4.749 4.660 -0.001 0.000 0.256 347 W C 1.744 178.273 176.519 0.016 0.000 1.280 347 W CA -0.095 57.243 57.345 -0.011 0.000 1.345 347 W CB 0.022 29.468 29.460 -0.022 0.000 1.118 347 W HN 0.613 nan 8.180 nan 0.000 0.629 348 E N 0.071 120.398 120.200 0.211 0.000 2.107 348 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 348 E C 0.957 177.616 176.600 0.098 0.000 0.982 348 E CA 1.390 57.875 56.400 0.141 0.000 0.809 348 E CB -0.506 29.253 29.700 0.098 0.000 0.756 348 E HN 0.574 nan 8.360 nan 0.000 0.459 349 N N -0.845 117.901 118.700 0.075 0.000 2.451 349 N HA 0.164 4.904 4.740 -0.001 0.000 0.271 349 N C 0.583 176.129 175.510 0.059 0.000 1.410 349 N CA -0.100 52.978 53.050 0.047 0.000 0.884 349 N CB 0.046 38.531 38.487 -0.003 0.000 1.332 349 N HN -0.075 nan 8.380 nan 0.000 0.498 350 L N 0.826 122.116 121.223 0.111 0.000 2.151 350 L HA -0.306 4.033 4.340 -0.001 0.000 0.215 350 L C 2.681 179.723 176.870 0.286 0.000 1.084 350 L CA 1.713 56.639 54.840 0.144 0.000 0.764 350 L CB -0.724 41.398 42.059 0.105 0.000 0.891 350 L HN 0.645 nan 8.230 nan 0.000 0.435 351 H N -0.785 118.318 119.070 0.055 0.000 2.535 351 H HA -0.016 4.540 4.556 -0.000 0.000 0.273 351 H C 1.504 176.636 175.328 -0.328 0.000 0.983 351 H CA 0.488 56.405 56.048 -0.218 0.000 1.238 351 H CB 0.133 29.624 29.762 -0.452 0.000 1.412 351 H HN 0.456 nan 8.280 nan 0.000 0.562 352 Q N 1.023 120.499 119.800 -0.541 0.000 2.424 352 Q HA 0.087 4.427 4.340 -0.001 0.000 0.204 352 Q C 0.427 176.373 176.000 -0.090 0.000 0.933 352 Q CA 0.184 55.746 55.803 -0.402 0.000 0.929 352 Q CB 0.486 29.031 28.738 -0.322 0.000 1.037 352 Q HN 0.673 nan 8.270 nan 0.000 0.511 353 Q N 0.799 120.643 119.800 0.073 0.000 2.382 353 Q HA 0.203 4.543 4.340 -0.001 0.000 0.229 353 Q C -0.443 175.660 176.000 0.171 0.000 1.006 353 Q CA 0.197 56.083 55.803 0.139 0.000 0.916 353 Q CB 0.673 29.546 28.738 0.224 0.000 1.235 353 Q HN -0.098 nan 8.270 nan 0.000 0.512 354 T N 3.179 117.726 114.554 -0.011 0.000 2.733 354 T HA 0.325 4.674 4.350 -0.001 0.000 0.294 354 T C -2.295 172.143 174.700 -0.437 0.000 0.956 354 T CA -1.390 60.629 62.100 -0.136 0.000 0.987 354 T CB 0.702 69.498 68.868 -0.120 0.000 0.920 354 T HN 0.327 nan 8.240 nan 0.000 0.470 355 P HA 0.231 nan 4.420 nan 0.000 0.271 355 P C -2.356 174.506 177.300 -0.729 0.000 1.218 355 P CA -1.317 61.008 63.100 -1.292 0.000 0.780 355 P CB -0.294 30.777 31.700 -1.048 0.000 0.901 356 P HA 0.107 nan 4.420 nan 0.000 0.271 356 P C -0.408 176.729 177.300 -0.271 0.000 1.216 356 P CA -0.069 62.807 63.100 -0.372 0.000 0.771 356 P CB 0.669 32.186 31.700 -0.305 0.000 0.864 357 K N 2.139 122.415 120.400 -0.207 0.000 2.485 357 K HA 0.106 4.426 4.320 -0.001 0.000 0.277 357 K C 0.219 176.706 176.600 -0.187 0.000 0.990 357 K CA -0.034 56.149 56.287 -0.172 0.000 0.994 357 K CB 0.139 32.562 32.500 -0.128 0.000 0.906 357 K HN 0.474 nan 8.250 nan 0.000 0.488 358 L N 3.963 125.062 121.223 -0.207 0.000 2.270 358 L HA 0.186 4.525 4.340 -0.001 0.000 0.286 358 L C 0.164 176.928 176.870 -0.178 0.000 1.059 358 L CA -0.156 54.510 54.840 -0.290 0.000 0.839 358 L CB 0.387 42.210 42.059 -0.393 0.000 1.221 358 L HN 0.882 nan 8.230 nan 0.000 0.431 359 T N 0.000 114.458 114.554 -0.160 0.000 3.816 359 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 359 T CA 0.000 62.051 62.100 -0.081 0.000 1.349 359 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658