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 2fu7_1_A DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.601 176.600 0.002 0.000 1.382 24 E CA 0.000 56.401 56.400 0.002 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 2.799 122.714 119.914 0.002 0.000 2.483 25 V HA 0.424 4.544 4.120 0.000 0.000 0.297 25 V C -1.817 174.279 176.094 0.003 0.000 1.027 25 V CA -1.248 61.053 62.300 0.002 0.000 0.855 25 V CB 1.413 33.237 31.823 0.003 0.000 0.995 25 V HN 0.535 nan 8.190 nan 0.000 0.424 26 P HA 0.445 nan 4.420 nan 0.000 0.276 26 P C -0.354 176.949 177.300 0.004 0.000 1.252 26 P CA -0.573 62.529 63.100 0.003 0.000 0.802 26 P CB 0.972 32.674 31.700 0.003 0.000 1.035 27 L N 1.682 122.908 121.223 0.004 0.000 2.483 27 L HA 0.150 4.490 4.340 0.000 0.000 0.275 27 L C -1.459 175.415 176.870 0.006 0.000 1.220 27 L CA -1.547 53.296 54.840 0.005 0.000 0.833 27 L CB -0.750 41.312 42.059 0.006 0.000 1.102 27 L HN 0.389 nan 8.230 nan 0.000 0.490 28 P HA 0.049 nan 4.420 nan 0.000 0.271 28 P C -0.960 176.345 177.300 0.008 0.000 1.218 28 P CA -0.463 62.641 63.100 0.007 0.000 0.780 28 P CB 0.452 32.157 31.700 0.009 0.000 0.901 29 Q N 1.070 120.875 119.800 0.008 0.000 2.395 29 Q HA 0.145 4.485 4.340 0.000 0.000 0.271 29 Q C 0.381 176.388 176.000 0.012 0.000 1.026 29 Q CA -0.086 55.722 55.803 0.009 0.000 0.900 29 Q CB 0.221 28.964 28.738 0.008 0.000 1.266 29 Q HN 0.437 nan 8.270 nan 0.000 0.430 30 L N 2.120 123.351 121.223 0.014 0.000 2.514 30 L HA 0.001 4.341 4.340 0.000 0.000 0.280 30 L C 0.850 177.732 176.870 0.020 0.000 1.223 30 L CA 0.620 55.471 54.840 0.018 0.000 0.864 30 L CB 0.027 42.098 42.059 0.020 0.000 1.118 30 L HN 0.280 nan 8.230 nan 0.000 0.494 31 R N 2.142 122.657 120.500 0.025 0.000 2.294 31 R HA 0.560 4.900 4.340 0.000 0.000 0.319 31 R C -0.244 176.084 176.300 0.045 0.000 0.984 31 R CA -0.623 55.494 56.100 0.028 0.000 0.861 31 R CB 1.633 31.948 30.300 0.025 0.000 1.104 31 R HN 0.755 nan 8.270 nan 0.000 0.451 32 A N 2.508 125.354 122.820 0.043 0.000 2.386 32 A HA 0.010 4.330 4.320 0.000 0.000 0.248 32 A C -0.844 176.804 177.584 0.107 0.000 1.082 32 A CA -0.152 51.926 52.037 0.068 0.000 0.789 32 A CB 0.155 19.179 19.000 0.040 0.000 1.025 32 A HN 0.729 nan 8.150 nan 0.000 0.490 33 Y N 2.786 123.081 120.300 -0.008 0.000 2.613 33 Y HA 0.372 4.922 4.550 -0.000 0.000 0.354 33 Y C 0.761 176.638 175.900 -0.038 0.000 1.063 33 Y CA -0.142 57.942 58.100 -0.026 0.000 1.384 33 Y CB -0.344 38.118 38.460 0.003 0.000 1.199 33 Y HN 0.695 nan 8.280 nan 0.000 0.517 34 T N 3.819 118.222 114.554 -0.252 0.000 2.929 34 T HA 0.748 5.098 4.350 0.000 0.000 0.284 34 T C -0.220 174.148 174.700 -0.553 0.000 1.014 34 T CA -0.377 61.522 62.100 -0.334 0.000 1.051 34 T CB 1.544 70.300 68.868 -0.187 0.000 1.028 34 T HN 0.680 nan 8.240 nan 0.000 0.485 35 V N -1.651 117.940 119.914 -0.539 0.000 3.159 35 V HA 0.599 4.719 4.120 0.000 0.000 0.308 35 V C -0.986 174.745 176.094 -0.604 0.000 1.190 35 V CA -1.383 60.459 62.300 -0.764 0.000 1.037 35 V CB 1.655 32.991 31.823 -0.812 0.000 1.060 35 V HN 0.827 nan 8.190 nan 0.000 0.437 36 D N 1.218 121.118 120.400 -0.833 0.000 2.478 36 D HA 0.311 4.951 4.640 0.000 0.000 0.234 36 D C 1.292 177.451 176.300 -0.235 0.000 1.154 36 D CA 0.908 54.625 54.000 -0.471 0.000 0.874 36 D CB 1.570 42.108 40.800 -0.437 0.000 1.198 36 D HN 0.985 nan 8.370 nan 0.000 0.455 37 A N 2.082 124.843 122.820 -0.099 0.000 1.940 37 A HA -0.215 4.105 4.320 0.000 0.000 0.219 37 A C 2.107 179.733 177.584 0.070 0.000 1.176 37 A CA 2.170 54.195 52.037 -0.020 0.000 0.631 37 A CB -0.638 18.353 19.000 -0.015 0.000 0.814 37 A HN 0.592 nan 8.150 nan 0.000 0.446 38 S N -1.672 114.109 115.700 0.135 0.000 2.419 38 S HA -0.204 4.266 4.470 0.000 0.000 0.233 38 S C 1.556 176.345 174.600 0.314 0.000 1.016 38 S CA 1.223 59.549 58.200 0.210 0.000 0.974 38 S CB -0.739 62.600 63.200 0.232 0.000 0.786 38 S HN 0.663 nan 8.310 nan 0.000 0.492 39 W N 1.497 122.812 121.300 0.025 0.000 2.421 39 W HA 0.313 4.973 4.660 0.000 0.000 0.270 39 W C 1.566 178.083 176.519 -0.003 0.000 1.233 39 W CA -0.042 57.321 57.345 0.029 0.000 1.226 39 W CB -0.575 28.895 29.460 0.017 0.000 1.121 39 W HN 0.325 nan 8.180 nan 0.000 0.579 40 L N -0.080 121.260 121.223 0.196 0.000 2.808 40 L HA 0.199 4.539 4.340 0.000 0.000 0.246 40 L C 0.630 177.503 176.870 0.005 0.000 1.153 40 L CA -0.140 54.743 54.840 0.073 0.000 0.956 40 L CB -0.123 41.957 42.059 0.036 0.000 1.270 40 L HN -0.343 nan 8.230 nan 0.000 0.528 41 Q N 2.352 122.170 119.800 0.029 0.000 2.337 41 Q HA 0.295 4.635 4.340 0.000 0.000 0.255 41 Q C -2.446 173.511 176.000 -0.071 0.000 0.997 41 Q CA -2.070 53.730 55.803 -0.006 0.000 0.925 41 Q CB 0.983 29.747 28.738 0.043 0.000 1.212 41 Q HN -0.069 nan 8.270 nan 0.000 0.436 42 P HA 0.087 nan 4.420 nan 0.000 0.269 42 P C -0.888 176.366 177.300 -0.077 0.000 1.209 42 P CA 0.239 63.126 63.100 -0.355 0.000 0.776 42 P CB 0.502 31.944 31.700 -0.429 0.000 0.876 43 M N 0.349 119.973 119.600 0.040 0.000 2.572 43 M HA 0.818 5.298 4.480 0.000 0.000 0.299 43 M C -0.793 175.611 176.300 0.174 0.000 1.205 43 M CA -1.318 54.051 55.300 0.115 0.000 0.876 43 M CB 2.355 35.017 32.600 0.104 0.000 1.728 43 M HN 0.179 nan 8.290 nan 0.000 0.458 44 A N 1.484 124.374 122.820 0.116 0.000 2.386 44 A HA 0.678 4.998 4.320 0.000 0.000 0.246 44 A C -2.485 175.146 177.584 0.078 0.000 1.089 44 A CA -1.183 50.904 52.037 0.084 0.000 0.790 44 A CB -0.867 18.174 19.000 0.068 0.000 1.042 44 A HN 0.644 nan 8.150 nan 0.000 0.497 45 P HA 0.236 nan 4.420 nan 0.000 0.265 45 P C -0.912 176.585 177.300 0.329 0.000 1.193 45 P CA 0.126 63.302 63.100 0.127 0.000 0.765 45 P CB 0.314 31.967 31.700 -0.078 0.000 0.823 46 L N 3.338 124.738 121.223 0.294 0.000 2.325 46 L HA 0.365 4.705 4.340 0.000 0.000 0.281 46 L C -0.160 176.722 176.870 0.019 0.000 1.004 46 L CA -0.537 54.400 54.840 0.162 0.000 0.823 46 L CB 1.384 43.450 42.059 0.012 0.000 1.236 46 L HN 0.274 nan 8.230 nan 0.000 0.415 47 Q N 3.629 123.202 119.800 -0.380 0.000 2.296 47 Q HA 0.224 4.564 4.340 0.000 0.000 0.262 47 Q C 0.206 175.932 176.000 -0.456 0.000 0.981 47 Q CA -0.262 54.910 55.803 -1.053 0.000 0.905 47 Q CB 0.941 28.770 28.738 -1.515 0.000 1.186 47 Q HN 0.755 nan 8.270 nan 0.000 0.399 48 I N 1.925 122.264 120.570 -0.384 0.000 2.810 48 I HA 0.276 4.446 4.170 0.000 0.000 0.262 48 I C 0.749 176.798 176.117 -0.113 0.000 1.131 48 I CA 0.770 61.994 61.300 -0.127 0.000 1.453 48 I CB -0.912 37.027 38.000 -0.101 0.000 1.161 48 I HN 0.653 nan 8.210 nan 0.000 0.444 49 A N 0.026 122.736 122.820 -0.183 0.000 2.534 49 A HA 0.427 4.747 4.320 0.000 0.000 0.300 49 A C 0.283 177.774 177.584 -0.155 0.000 1.223 49 A CA -0.272 51.697 52.037 -0.112 0.000 0.666 49 A CB 0.160 19.152 19.000 -0.013 0.000 1.316 49 A HN 0.023 nan 8.150 nan 0.000 0.468 50 D N -0.107 120.263 120.400 -0.052 0.000 2.133 50 D HA -0.119 4.521 4.640 0.000 0.000 0.195 50 D C 1.008 177.202 176.300 -0.176 0.000 0.997 50 D CA 1.942 55.881 54.000 -0.101 0.000 0.840 50 D CB -0.059 40.725 40.800 -0.027 0.000 0.947 50 D HN 0.584 nan 8.370 nan 0.000 0.452 51 H N -1.493 117.622 119.070 0.076 0.000 2.705 51 H HA 0.208 4.764 4.556 0.000 0.000 0.269 51 H C 0.058 175.527 175.328 0.236 0.000 0.998 51 H CA 0.290 56.443 56.048 0.175 0.000 1.193 51 H CB 0.895 30.745 29.762 0.147 0.000 1.485 51 H HN -0.068 nan 8.280 nan 0.000 0.521 52 T N 1.438 116.108 114.554 0.194 0.000 2.779 52 T HA 0.247 4.597 4.350 0.000 0.000 0.280 52 T C -0.891 173.781 174.700 -0.047 0.000 0.987 52 T CA -0.464 61.754 62.100 0.197 0.000 0.966 52 T CB 1.096 70.136 68.868 0.286 0.000 0.933 52 T HN 0.141 nan 8.240 nan 0.000 0.442 53 W N 1.837 123.130 121.300 -0.012 0.000 2.915 53 W HA 0.519 5.179 4.660 0.000 0.000 0.337 53 W C -0.256 176.167 176.519 -0.159 0.000 1.102 53 W CA -1.013 56.285 57.345 -0.078 0.000 1.224 53 W CB 1.424 30.839 29.460 -0.075 0.000 1.416 53 W HN 0.412 nan 8.180 nan 0.000 0.503 54 Q N 3.888 123.669 119.800 -0.031 0.000 2.295 54 Q HA 0.379 4.719 4.340 0.000 0.000 0.259 54 Q C -0.078 175.852 176.000 -0.117 0.000 0.976 54 Q CA 0.323 55.984 55.803 -0.236 0.000 0.923 54 Q CB 0.584 28.916 28.738 -0.677 0.000 1.185 54 Q HN 0.616 nan 8.270 nan 0.000 0.410 55 I N 0.944 121.450 120.570 -0.107 0.000 4.225 55 I HA 0.570 4.741 4.170 0.000 0.000 0.327 55 I C 0.662 176.762 176.117 -0.027 0.000 1.422 55 I CA -0.526 60.727 61.300 -0.079 0.000 1.150 55 I CB 0.654 38.579 38.000 -0.125 0.000 1.192 55 I HN 0.539 nan 8.210 nan 0.000 0.440 56 G N 1.802 110.603 108.800 0.002 0.000 2.873 56 G HA2 0.446 4.406 3.960 0.000 0.000 0.170 56 G HA3 0.446 4.406 3.960 0.000 0.000 0.170 56 G C 0.187 175.201 174.900 0.191 0.000 1.608 56 G CA 0.678 45.842 45.100 0.107 0.000 1.084 56 G HN 0.393 nan 8.290 nan 0.000 0.563 68 D N 0.594 121.085 120.400 0.152 0.000 2.535 68 D HA 0.312 4.952 4.640 0.000 0.000 0.229 68 D C -0.646 175.563 176.300 -0.152 0.000 1.238 68 D CA 0.326 54.339 54.000 0.021 0.000 0.824 68 D CB 0.967 41.816 40.800 0.080 0.000 1.045 68 D HN 0.034 nan 8.370 nan 0.000 0.500 69 L N 0.415 121.624 121.223 -0.023 0.000 2.438 69 L HA 0.330 4.670 4.340 0.000 0.000 0.270 69 L C -0.030 176.892 176.870 0.087 0.000 0.972 69 L CA -0.565 54.224 54.840 -0.086 0.000 0.831 69 L CB 2.485 44.455 42.059 -0.148 0.000 1.273 69 L HN -0.307 nan 8.230 nan 0.000 0.405 70 T N 2.307 116.934 114.554 0.121 0.000 2.884 70 T HA 0.553 4.903 4.350 0.000 0.000 0.298 70 T C 0.015 174.735 174.700 0.034 0.000 0.998 70 T CA -0.245 61.935 62.100 0.133 0.000 1.124 70 T CB 1.111 70.096 68.868 0.195 0.000 0.931 70 T HN 0.645 nan 8.240 nan 0.000 0.531 71 A N 4.001 126.784 122.820 -0.062 0.000 2.476 71 A HA 0.611 4.931 4.320 0.000 0.000 0.280 71 A C -0.743 176.748 177.584 -0.155 0.000 1.081 71 A CA -0.701 51.284 52.037 -0.088 0.000 0.753 71 A CB 0.650 19.623 19.000 -0.046 0.000 1.248 71 A HN 0.792 nan 8.150 nan 0.000 0.424 72 L N 2.656 123.747 121.223 -0.220 0.000 2.275 72 L HA 0.503 4.843 4.340 0.000 0.000 0.288 72 L C -0.531 176.250 176.870 -0.149 0.000 1.046 72 L CA -0.807 53.916 54.840 -0.195 0.000 0.805 72 L CB 1.520 43.427 42.059 -0.253 0.000 1.193 72 L HN 0.665 nan 8.230 nan 0.000 0.426 73 L N 5.106 126.294 121.223 -0.057 0.000 2.272 73 L HA 0.469 4.809 4.340 0.000 0.000 0.289 73 L C -0.534 176.368 176.870 0.053 0.000 1.032 73 L CA -0.137 54.678 54.840 -0.043 0.000 0.810 73 L CB 1.560 43.594 42.059 -0.041 0.000 1.205 73 L HN 0.254 nan 8.230 nan 0.000 0.422 74 V N 5.478 125.383 119.914 -0.016 0.000 2.328 74 V HA 0.413 4.533 4.120 0.000 0.000 0.278 74 V C -0.069 176.076 176.094 0.084 0.000 1.021 74 V CA -0.614 61.731 62.300 0.076 0.000 0.838 74 V CB 1.123 32.949 31.823 0.004 0.000 0.999 74 V HN 0.732 nan 8.190 nan 0.000 0.447 75 Q N 2.894 122.807 119.800 0.187 0.000 2.256 75 Q HA 0.602 4.942 4.340 0.000 0.000 0.254 75 Q C 0.214 176.350 176.000 0.226 0.000 0.916 75 Q CA -0.299 55.599 55.803 0.158 0.000 0.932 75 Q CB 2.017 30.849 28.738 0.156 0.000 1.207 75 Q HN 0.926 nan 8.270 nan 0.000 0.426 76 T N -1.918 112.704 114.554 0.114 0.000 2.907 76 T HA 0.455 4.805 4.350 0.000 0.000 0.290 76 T C -2.025 172.715 174.700 0.067 0.000 1.066 76 T CA -1.899 60.242 62.100 0.067 0.000 1.012 76 T CB 1.418 70.288 68.868 0.003 0.000 1.184 76 T HN 0.275 nan 8.240 nan 0.000 0.522 77 P HA 0.060 nan 4.420 nan 0.000 0.222 77 P C 0.109 177.420 177.300 0.019 0.000 1.147 77 P CA 0.968 64.094 63.100 0.043 0.000 0.790 77 P CB 0.041 31.763 31.700 0.037 0.000 0.780 78 D N -0.281 120.124 120.400 0.009 0.000 2.525 78 D HA 0.386 5.026 4.640 0.000 0.000 0.229 78 D C 1.080 177.373 176.300 -0.012 0.000 1.202 78 D CA 0.348 54.347 54.000 -0.002 0.000 0.828 78 D CB 0.392 41.190 40.800 -0.003 0.000 1.008 78 D HN 0.166 nan 8.370 nan 0.000 0.493 79 G N 0.142 108.935 108.800 -0.012 0.000 2.541 79 G HA2 0.285 4.245 3.960 0.000 0.000 0.686 79 G HA3 0.285 4.245 3.960 0.000 0.000 0.686 79 G C -0.956 173.923 174.900 -0.035 0.000 1.286 79 G CA -0.548 44.534 45.100 -0.029 0.000 0.894 79 G HN 0.371 nan 8.290 nan 0.000 0.575 80 A N -1.004 121.779 122.820 -0.061 0.000 2.337 80 A HA 0.933 5.253 4.320 0.000 0.000 0.331 80 A C -0.084 177.416 177.584 -0.140 0.000 1.137 80 A CA -0.245 51.746 52.037 -0.076 0.000 0.807 80 A CB 1.959 20.913 19.000 -0.077 0.000 1.250 80 A HN 1.922 nan 8.150 nan 0.000 0.468 81 V N 1.551 121.351 119.914 -0.190 0.000 2.513 81 V HA 0.518 4.638 4.120 0.000 0.000 0.299 81 V C -0.750 175.152 176.094 -0.320 0.000 1.035 81 V CA -0.513 61.581 62.300 -0.343 0.000 0.889 81 V CB 1.391 32.855 31.823 -0.597 0.000 0.988 81 V HN 0.792 nan 8.190 nan 0.000 0.440 82 L N 5.626 126.654 121.223 -0.325 0.000 2.333 82 L HA 0.677 5.017 4.340 0.000 0.000 0.280 82 L C -1.020 175.654 176.870 -0.327 0.000 1.004 82 L CA -0.125 54.553 54.840 -0.270 0.000 0.820 82 L CB 1.495 43.441 42.059 -0.188 0.000 1.247 82 L HN 0.542 nan 8.230 nan 0.000 0.416 83 L N 5.456 126.494 121.223 -0.309 0.000 2.301 83 L HA 0.595 4.935 4.340 0.000 0.000 0.278 83 L C -0.868 175.951 176.870 -0.085 0.000 1.022 83 L CA -0.337 54.355 54.840 -0.247 0.000 0.854 83 L CB 0.775 42.661 42.059 -0.289 0.000 1.226 83 L HN 0.610 nan 8.230 nan 0.000 0.429 84 D N 2.174 122.570 120.400 -0.006 0.000 10.788 84 D HA -0.115 4.525 4.640 0.000 0.000 0.346 84 D C 0.627 176.921 176.300 -0.010 0.000 3.133 84 D CA 1.261 55.290 54.000 0.048 0.000 2.671 84 D CB 0.004 40.906 40.800 0.170 0.000 1.209 84 D HN 0.724 nan 8.370 nan 0.000 0.941 85 G N -0.063 108.736 108.800 -0.002 0.000 3.274 85 G HA2 0.578 4.538 3.960 0.000 0.000 0.250 85 G HA3 0.578 4.538 3.960 0.000 0.000 0.250 85 G C 0.890 175.789 174.900 -0.001 0.000 1.024 85 G CA 1.164 46.256 45.100 -0.014 0.000 0.840 85 G HN 1.269 nan 8.290 nan 0.000 0.522 86 G N 0.741 109.537 108.800 -0.006 0.000 2.498 86 G HA2 -0.246 3.714 3.960 0.000 0.000 0.251 86 G HA3 -0.246 3.714 3.960 0.000 0.000 0.251 86 G C 0.376 175.244 174.900 -0.053 0.000 1.170 86 G CA 0.136 45.211 45.100 -0.042 0.000 0.944 86 G HN 0.252 nan 8.290 nan 0.000 0.567 90 Q N 0.384 120.222 119.800 0.064 0.000 2.444 90 Q HA 0.181 4.521 4.340 0.000 0.000 0.206 90 Q C 1.119 177.152 176.000 0.055 0.000 0.948 90 Q CA 0.609 56.444 55.803 0.053 0.000 0.946 90 Q CB -0.078 28.685 28.738 0.043 0.000 1.027 90 Q HN 0.445 nan 8.270 nan 0.000 0.513 91 M N 0.244 119.882 119.600 0.063 0.000 2.561 91 M HA 0.175 4.655 4.480 0.000 0.000 0.238 91 M C 1.835 178.189 176.300 0.089 0.000 1.131 91 M CA 0.493 55.848 55.300 0.092 0.000 1.046 91 M CB 0.138 32.797 32.600 0.097 0.000 1.532 91 M HN 0.314 nan 8.290 nan 0.000 0.497 92 A N 0.041 122.893 122.820 0.054 0.000 1.883 92 A HA -0.145 4.175 4.320 0.000 0.000 0.217 92 A C 2.290 179.885 177.584 0.018 0.000 1.186 92 A CA 2.167 54.220 52.037 0.027 0.000 0.624 92 A CB -0.647 18.365 19.000 0.021 0.000 0.822 92 A HN 0.403 nan 8.150 nan 0.000 0.444 93 S N -1.483 114.238 115.700 0.036 0.000 2.383 93 S HA -0.134 4.336 4.470 0.000 0.000 0.227 93 S C 1.903 176.521 174.600 0.029 0.000 1.026 93 S CA 1.429 59.644 58.200 0.024 0.000 0.981 93 S CB -0.478 62.741 63.200 0.032 0.000 0.818 93 S HN 0.866 nan 8.310 nan 0.000 0.472 94 H N 1.707 120.768 119.070 -0.015 0.000 2.353 94 H HA 0.051 4.607 4.556 -0.000 0.000 0.300 94 H C 1.809 177.118 175.328 -0.032 0.000 1.090 94 H CA 1.553 57.590 56.048 -0.018 0.000 1.327 94 H CB -0.447 29.310 29.762 -0.008 0.000 1.383 94 H HN 0.266 nan 8.280 nan 0.000 0.508 95 L N -0.293 120.811 121.223 -0.199 0.000 2.017 95 L HA -0.175 4.165 4.340 0.000 0.000 0.208 95 L C 2.583 179.329 176.870 -0.207 0.000 1.073 95 L CA 1.235 55.934 54.840 -0.234 0.000 0.745 95 L CB -0.460 41.538 42.059 -0.101 0.000 0.894 95 L HN 0.309 nan 8.230 nan 0.000 0.432 96 L N -0.638 120.505 121.223 -0.133 0.000 2.083 96 L HA -0.213 4.127 4.340 0.000 0.000 0.209 96 L C 2.204 178.996 176.870 -0.130 0.000 1.083 96 L CA 0.918 55.690 54.840 -0.114 0.000 0.752 96 L CB -0.624 41.392 42.059 -0.072 0.000 0.899 96 L HN 0.261 nan 8.230 nan 0.000 0.433 97 D N -0.061 120.256 120.400 -0.139 0.000 2.117 97 D HA -0.159 4.481 4.640 0.000 0.000 0.197 97 D C 1.994 178.187 176.300 -0.179 0.000 0.987 97 D CA 1.018 54.941 54.000 -0.128 0.000 0.829 97 D CB -0.252 40.497 40.800 -0.085 0.000 0.961 97 D HN 0.205 nan 8.370 nan 0.000 0.460 98 N N 0.026 118.559 118.700 -0.279 0.000 2.166 98 N HA -0.064 4.676 4.740 0.000 0.000 0.186 98 N C 1.879 177.242 175.510 -0.245 0.000 1.019 98 N CA 0.618 53.501 53.050 -0.279 0.000 0.856 98 N CB -0.224 38.050 38.487 -0.356 0.000 0.993 98 N HN 0.252 nan 8.380 nan 0.000 0.426 99 M N 0.218 119.688 119.600 -0.217 0.000 2.159 99 M HA -0.145 4.335 4.480 0.000 0.000 0.263 99 M C 1.969 178.162 176.300 -0.178 0.000 1.063 99 M CA 1.303 56.487 55.300 -0.194 0.000 1.110 99 M CB -0.063 32.444 32.600 -0.154 0.000 1.374 99 M HN -0.100 nan 8.290 nan 0.000 0.411 100 K N 0.922 121.231 120.400 -0.151 0.000 2.057 100 K HA -0.019 4.301 4.320 0.000 0.000 0.206 100 K C 1.812 178.328 176.600 -0.140 0.000 1.050 100 K CA 1.747 57.959 56.287 -0.124 0.000 0.935 100 K CB -0.567 31.876 32.500 -0.096 0.000 0.715 100 K HN 0.252 nan 8.250 nan 0.000 0.439 101 A N 0.803 123.527 122.820 -0.159 0.000 2.024 101 A HA -0.136 4.184 4.320 0.000 0.000 0.220 101 A C 1.792 179.235 177.584 -0.235 0.000 1.164 101 A CA 1.371 53.306 52.037 -0.170 0.000 0.643 101 A CB -0.359 18.541 19.000 -0.166 0.000 0.806 101 A HN 0.223 nan 8.150 nan 0.000 0.451 102 R N -1.410 118.912 120.500 -0.296 0.000 2.310 102 R HA 0.140 4.480 4.340 0.000 0.000 0.202 102 R C 1.173 177.324 176.300 -0.248 0.000 0.933 102 R CA 0.732 56.602 56.100 -0.383 0.000 1.054 102 R CB -0.252 29.736 30.300 -0.521 0.000 0.985 102 R HN 0.799 nan 8.270 nan 0.000 0.489 103 G N 0.909 109.604 108.800 -0.175 0.000 2.136 103 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 103 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 103 G C -0.029 174.809 174.900 -0.105 0.000 0.989 103 G CA 0.075 45.102 45.100 -0.120 0.000 0.682 103 G HN 0.145 nan 8.290 nan 0.000 0.522 104 V N 2.395 122.236 119.914 -0.121 0.000 2.311 104 V HA 0.593 4.713 4.120 0.000 0.000 0.275 104 V C 1.086 177.125 176.094 -0.092 0.000 1.022 104 V CA 0.031 62.269 62.300 -0.102 0.000 0.830 104 V CB 0.956 32.709 31.823 -0.117 0.000 1.012 104 V HN 0.687 nan 8.190 nan 0.000 0.452 105 T N 3.275 117.786 114.554 -0.073 0.000 2.828 105 T HA 0.297 4.647 4.350 0.000 0.000 0.290 105 T C -1.575 173.087 174.700 -0.063 0.000 1.019 105 T CA -1.594 60.468 62.100 -0.064 0.000 1.031 105 T CB 1.278 70.115 68.868 -0.051 0.000 1.001 105 T HN 0.353 nan 8.240 nan 0.000 0.531 106 P HA -0.137 nan 4.420 nan 0.000 0.216 106 P C 1.610 178.880 177.300 -0.049 0.000 1.154 106 P CA 1.154 64.222 63.100 -0.053 0.000 0.865 106 P CB 0.016 31.690 31.700 -0.043 0.000 0.789 107 R N -0.345 120.129 120.500 -0.043 0.000 2.189 107 R HA -0.108 4.232 4.340 0.000 0.000 0.223 107 R C 1.493 177.766 176.300 -0.044 0.000 1.092 107 R CA 1.482 57.558 56.100 -0.039 0.000 0.989 107 R CB -0.721 29.559 30.300 -0.033 0.000 0.876 107 R HN 0.088 nan 8.270 nan 0.000 0.457 108 D N 0.094 120.464 120.400 -0.050 0.000 2.277 108 D HA -0.081 4.559 4.640 0.000 0.000 0.208 108 D C 0.043 176.305 176.300 -0.063 0.000 0.962 108 D CA 0.390 54.359 54.000 -0.052 0.000 0.865 108 D CB -0.040 40.728 40.800 -0.053 0.000 0.939 108 D HN 0.137 nan 8.370 nan 0.000 0.510 109 L N 1.499 122.679 121.223 -0.071 0.000 2.433 109 L HA 0.086 4.426 4.340 0.000 0.000 0.275 109 L C 1.244 178.062 176.870 -0.086 0.000 1.128 109 L CA 0.305 55.092 54.840 -0.088 0.000 0.875 109 L CB 0.445 42.449 42.059 -0.092 0.000 1.171 109 L HN -0.251 nan 8.230 nan 0.000 0.463 110 R N 3.304 123.743 120.500 -0.101 0.000 2.167 110 R HA 0.323 4.663 4.340 0.000 0.000 0.201 110 R C -0.752 175.475 176.300 -0.121 0.000 1.024 110 R CA -0.038 56.004 56.100 -0.097 0.000 1.053 110 R CB 0.410 30.657 30.300 -0.089 0.000 0.987 110 R HN 0.493 nan 8.270 nan 0.000 0.493 111 L N 0.597 121.717 121.223 -0.172 0.000 2.422 111 L HA 0.509 4.849 4.340 0.000 0.000 0.264 111 L C -1.584 175.128 176.870 -0.263 0.000 0.984 111 L CA -0.565 54.142 54.840 -0.221 0.000 0.819 111 L CB 2.158 44.038 42.059 -0.300 0.000 1.330 111 L HN -0.094 nan 8.230 nan 0.000 0.410 112 I N 5.301 125.730 120.570 -0.235 0.000 2.436 112 I HA 0.462 4.632 4.170 0.000 0.000 0.289 112 I C -0.830 175.123 176.117 -0.273 0.000 1.010 112 I CA -0.450 60.710 61.300 -0.233 0.000 1.098 112 I CB 1.652 39.571 38.000 -0.135 0.000 1.266 112 I HN 0.454 nan 8.210 nan 0.000 0.434 113 L N 6.630 127.623 121.223 -0.382 0.000 2.322 113 L HA 0.683 5.023 4.340 0.000 0.000 0.269 113 L C -0.811 175.978 176.870 -0.135 0.000 1.012 113 L CA -0.885 53.709 54.840 -0.410 0.000 0.815 113 L CB 1.959 43.366 42.059 -1.087 0.000 1.295 113 L HN 0.395 nan 8.230 nan 0.000 0.438 114 L N 0.028 121.326 121.223 0.125 0.000 2.401 114 L HA 0.347 4.687 4.340 0.000 0.000 0.266 114 L C 0.830 177.918 176.870 0.364 0.000 0.991 114 L CA -0.387 54.572 54.840 0.200 0.000 0.818 114 L CB 2.318 44.454 42.059 0.129 0.000 1.321 114 L HN 0.804 nan 8.230 nan 0.000 0.413 115 S N 0.304 116.150 115.700 0.243 0.000 2.338 115 S HA -0.036 4.434 4.470 0.000 0.000 0.218 115 S C 0.466 175.150 174.600 0.140 0.000 1.032 115 S CA 0.812 59.086 58.200 0.123 0.000 0.999 115 S CB -0.294 62.817 63.200 -0.148 0.000 0.905 115 S HN 0.827 nan 8.310 nan 0.000 0.439 116 H N -1.580 117.497 119.070 0.012 0.000 3.042 116 H HA 0.642 5.198 4.556 0.000 0.000 0.346 116 H C -1.165 174.209 175.328 0.078 0.000 1.294 116 H CA -0.511 55.544 56.048 0.011 0.000 1.141 116 H CB 1.204 30.951 29.762 -0.025 0.000 1.872 116 H HN 0.233 nan 8.280 nan 0.000 0.541 117 A N 2.462 125.361 122.820 0.132 0.000 3.105 117 A HA 0.184 4.504 4.320 0.000 0.000 0.272 117 A C -0.283 177.494 177.584 0.322 0.000 1.466 117 A CA -0.341 51.797 52.037 0.169 0.000 1.101 117 A CB -1.357 17.774 19.000 0.219 0.000 1.065 117 A HN 0.696 nan 8.150 nan 0.000 0.643 118 H N -1.207 117.999 119.070 0.228 0.000 2.488 118 H HA 0.415 4.971 4.556 0.000 0.000 0.347 118 H C 1.564 176.834 175.328 -0.097 0.000 1.174 118 H CA -0.351 55.868 56.048 0.285 0.000 1.307 118 H CB 1.568 31.679 29.762 0.581 0.000 1.517 118 H HN 0.384 nan 8.280 nan 0.000 0.554 119 A N 1.280 124.144 122.820 0.074 0.000 1.978 119 A HA -0.205 4.115 4.320 0.000 0.000 0.220 119 A C 1.686 179.245 177.584 -0.042 0.000 1.170 119 A CA 1.818 53.770 52.037 -0.140 0.000 0.636 119 A CB -0.376 18.701 19.000 0.129 0.000 0.810 119 A HN 0.884 nan 8.150 nan 0.000 0.448 120 D N -1.819 118.615 120.400 0.056 0.000 2.363 120 D HA -0.104 4.536 4.640 0.000 0.000 0.226 120 D C 1.046 176.930 176.300 -0.694 0.000 1.020 120 D CA 0.993 54.917 54.000 -0.125 0.000 0.892 120 D CB -0.465 40.408 40.800 0.123 0.000 0.900 120 D HN 0.676 nan 8.370 nan 0.000 0.531 121 H N -0.442 118.580 119.070 -0.080 0.000 3.067 121 H HA 0.421 4.977 4.556 0.000 0.000 0.241 121 H C 1.194 176.428 175.328 -0.157 0.000 0.961 121 H CA 0.602 56.559 56.048 -0.151 0.000 1.123 121 H CB 0.527 30.133 29.762 -0.259 0.000 1.448 121 H HN 0.247 nan 8.280 nan 0.000 0.457 122 A N 1.203 123.917 122.820 -0.176 0.000 2.430 122 A HA 0.334 4.655 4.320 0.000 0.000 0.243 122 A C 2.300 179.656 177.584 -0.380 0.000 1.254 122 A CA 0.636 52.531 52.037 -0.237 0.000 0.914 122 A CB -0.423 18.449 19.000 -0.213 0.000 0.998 122 A HN 0.326 nan 8.150 nan 0.000 0.515 123 G N 2.079 110.652 108.800 -0.377 0.000 2.574 123 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 123 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 123 G C -0.143 174.747 174.900 -0.016 0.000 1.173 123 G CA 1.636 46.602 45.100 -0.223 0.000 0.772 123 G HN 0.535 nan 8.290 nan 0.000 0.585 124 P HA 0.227 nan 4.420 nan 0.000 0.257 124 P C 1.491 178.809 177.300 0.031 0.000 1.325 124 P CA -0.074 63.044 63.100 0.030 0.000 0.850 124 P CB 0.604 32.315 31.700 0.018 0.000 1.324 125 V N 1.134 121.069 119.914 0.035 0.000 2.295 125 V HA -0.234 3.886 4.120 0.000 0.000 0.246 125 V C 2.804 178.927 176.094 0.047 0.000 1.049 125 V CA 2.350 64.669 62.300 0.033 0.000 1.024 125 V CB -1.461 30.387 31.823 0.042 0.000 0.648 125 V HN 0.142 nan 8.190 nan 0.000 0.447 126 A N -0.327 122.544 122.820 0.084 0.000 1.892 126 A HA -0.327 3.993 4.320 0.000 0.000 0.218 126 A C 2.294 179.903 177.584 0.040 0.000 1.188 126 A CA 2.332 54.409 52.037 0.066 0.000 0.631 126 A CB -0.576 18.475 19.000 0.085 0.000 0.822 126 A HN 0.652 nan 8.150 nan 0.000 0.447 127 E N -0.287 119.939 120.200 0.042 0.000 2.072 127 E HA -0.141 4.209 4.350 0.000 0.000 0.191 127 E C 1.953 178.559 176.600 0.010 0.000 0.985 127 E CA 0.997 57.414 56.400 0.027 0.000 0.801 127 E CB -0.220 29.499 29.700 0.032 0.000 0.750 127 E HN 0.625 nan 8.360 nan 0.000 0.452 128 L N 0.711 121.937 121.223 0.004 0.000 2.079 128 L HA -0.207 4.133 4.340 0.000 0.000 0.210 128 L C 2.604 179.463 176.870 -0.018 0.000 1.081 128 L CA 1.393 56.224 54.840 -0.015 0.000 0.752 128 L CB -0.326 41.717 42.059 -0.027 0.000 0.896 128 L HN 0.069 nan 8.230 nan 0.000 0.433 129 K N -0.263 120.132 120.400 -0.009 0.000 2.057 129 K HA -0.138 4.183 4.320 0.000 0.000 0.207 129 K C 2.261 178.855 176.600 -0.010 0.000 1.049 129 K CA 1.126 57.405 56.287 -0.012 0.000 0.931 129 K CB -0.127 32.371 32.500 -0.003 0.000 0.714 129 K HN 0.284 nan 8.250 nan 0.000 0.440 130 R N 0.544 121.042 120.500 -0.003 0.000 2.092 130 R HA -0.056 4.284 4.340 0.000 0.000 0.231 130 R C 2.045 178.340 176.300 -0.009 0.000 1.119 130 R CA 1.135 57.233 56.100 -0.003 0.000 0.970 130 R CB -0.060 30.242 30.300 0.004 0.000 0.864 130 R HN 0.143 nan 8.270 nan 0.000 0.440 131 R N 0.112 120.605 120.500 -0.012 0.000 2.300 131 R HA 0.037 4.377 4.340 0.000 0.000 0.199 131 R C 0.545 176.830 176.300 -0.025 0.000 0.920 131 R CA 0.652 56.742 56.100 -0.016 0.000 1.046 131 R CB 0.648 30.939 30.300 -0.015 0.000 0.984 131 R HN 0.216 nan 8.270 nan 0.000 0.493 132 T N -5.663 108.874 114.554 -0.028 0.000 2.838 132 T HA 0.345 4.695 4.350 0.000 0.000 0.292 132 T C 1.105 175.784 174.700 -0.035 0.000 1.113 132 T CA -0.516 61.562 62.100 -0.037 0.000 1.008 132 T CB 1.766 70.605 68.868 -0.048 0.000 1.259 132 T HN -0.023 nan 8.240 nan 0.000 0.520 133 G N -0.006 108.769 108.800 -0.041 0.000 2.586 133 G HA2 0.332 4.292 3.960 0.000 0.000 0.215 133 G HA3 0.332 4.292 3.960 0.000 0.000 0.215 133 G C 0.727 175.599 174.900 -0.046 0.000 1.128 133 G CA 0.274 45.350 45.100 -0.040 0.000 0.774 133 G HN 1.239 nan 8.290 nan 0.000 0.543 134 A N 0.125 122.913 122.820 -0.054 0.000 2.440 134 A HA 0.554 4.874 4.320 0.000 0.000 0.251 134 A C 0.363 177.914 177.584 -0.056 0.000 1.089 134 A CA 0.001 51.997 52.037 -0.067 0.000 0.779 134 A CB 0.466 19.419 19.000 -0.079 0.000 1.022 134 A HN 0.312 nan 8.150 nan 0.000 0.492 135 K N 1.095 121.456 120.400 -0.065 0.000 2.208 135 K HA 0.595 4.915 4.320 0.000 0.000 0.247 135 K C -1.163 175.397 176.600 -0.068 0.000 0.953 135 K CA -0.741 55.515 56.287 -0.053 0.000 0.837 135 K CB 2.176 34.649 32.500 -0.045 0.000 1.131 135 K HN 0.409 nan 8.250 nan 0.000 0.431 136 V N 1.637 121.525 119.914 -0.044 0.000 2.427 136 V HA 0.491 4.611 4.120 0.000 0.000 0.286 136 V C -0.456 175.624 176.094 -0.023 0.000 1.034 136 V CA -0.678 61.596 62.300 -0.042 0.000 0.893 136 V CB 1.379 33.197 31.823 -0.009 0.000 0.982 136 V HN 0.895 nan 8.190 nan 0.000 0.452 137 A N 4.044 126.845 122.820 -0.032 0.000 2.331 137 A HA 0.996 5.316 4.320 0.000 0.000 0.320 137 A C -0.225 177.432 177.584 0.122 0.000 1.138 137 A CA -0.052 52.006 52.037 0.035 0.000 0.790 137 A CB 1.447 20.456 19.000 0.016 0.000 1.206 137 A HN 1.532 nan 8.150 nan 0.000 0.470 138 A N 2.422 125.334 122.820 0.154 0.000 2.601 138 A HA 0.683 5.003 4.320 0.000 0.000 0.291 138 A C -0.543 177.111 177.584 0.118 0.000 1.075 138 A CA -0.657 51.484 52.037 0.173 0.000 0.671 138 A CB 0.732 19.800 19.000 0.112 0.000 1.277 138 A HN 1.355 nan 8.150 nan 0.000 0.417 139 N N 0.655 119.378 118.700 0.037 0.000 2.354 139 N HA 0.465 5.205 4.740 0.000 0.000 0.246 139 N C 1.121 176.604 175.510 -0.045 0.000 1.285 139 N CA 0.223 53.247 53.050 -0.042 0.000 0.925 139 N CB 0.494 38.704 38.487 -0.462 0.000 1.174 139 N HN 0.958 nan 8.380 nan 0.000 0.478 140 A N 0.036 122.839 122.820 -0.027 0.000 1.877 140 A HA -0.182 4.138 4.320 0.000 0.000 0.216 140 A C 1.880 179.434 177.584 -0.051 0.000 1.186 140 A CA 1.284 53.311 52.037 -0.017 0.000 0.620 140 A CB -0.774 18.228 19.000 0.003 0.000 0.822 140 A HN 0.765 nan 8.150 nan 0.000 0.443 141 E N 0.273 120.412 120.200 -0.102 0.000 2.070 141 E HA -0.157 4.193 4.350 0.000 0.000 0.197 141 E C 2.361 178.917 176.600 -0.073 0.000 1.004 141 E CA 1.638 57.972 56.400 -0.109 0.000 0.805 141 E CB -0.525 29.076 29.700 -0.164 0.000 0.744 141 E HN 0.571 nan 8.360 nan 0.000 0.451 142 S N 0.707 116.360 115.700 -0.077 0.000 2.383 142 S HA -0.075 4.395 4.470 0.000 0.000 0.227 142 S C 2.063 176.681 174.600 0.029 0.000 1.026 142 S CA 0.899 59.093 58.200 -0.009 0.000 0.981 142 S CB -0.102 63.099 63.200 0.002 0.000 0.818 142 S HN 0.398 nan 8.310 nan 0.000 0.472 143 A N 1.018 123.847 122.820 0.015 0.000 1.902 143 A HA -0.028 4.292 4.320 0.000 0.000 0.217 143 A C 2.301 179.899 177.584 0.023 0.000 1.181 143 A CA 1.346 53.400 52.037 0.029 0.000 0.623 143 A CB -0.777 18.237 19.000 0.024 0.000 0.818 143 A HN 0.346 nan 8.150 nan 0.000 0.443 144 V N -0.522 119.395 119.914 0.005 0.000 2.453 144 V HA -0.176 3.944 4.120 0.000 0.000 0.247 144 V C 2.455 178.552 176.094 0.005 0.000 1.048 144 V CA 1.829 64.127 62.300 -0.004 0.000 1.049 144 V CB -0.523 31.287 31.823 -0.022 0.000 0.672 144 V HN 0.579 nan 8.190 nan 0.000 0.457 145 L N -0.457 120.780 121.223 0.022 0.000 2.072 145 L HA -0.049 4.291 4.340 0.000 0.000 0.205 145 L C 2.133 179.055 176.870 0.088 0.000 1.079 145 L CA 1.694 56.566 54.840 0.054 0.000 0.752 145 L CB -0.603 41.507 42.059 0.085 0.000 0.906 145 L HN 0.264 nan 8.230 nan 0.000 0.436 146 L N -0.033 121.265 121.223 0.125 0.000 2.083 146 L HA -0.103 4.237 4.340 0.000 0.000 0.209 146 L C 2.414 179.315 176.870 0.053 0.000 1.083 146 L CA 1.993 56.936 54.840 0.171 0.000 0.752 146 L CB -0.844 41.313 42.059 0.164 0.000 0.899 146 L HN 0.289 nan 8.230 nan 0.000 0.433 147 A N -0.041 122.793 122.820 0.024 0.000 2.119 147 A HA -0.137 4.183 4.320 0.000 0.000 0.217 147 A C 2.126 179.685 177.584 -0.041 0.000 1.153 147 A CA 1.254 53.288 52.037 -0.004 0.000 0.692 147 A CB -0.587 18.413 19.000 0.001 0.000 0.799 147 A HN 0.656 nan 8.150 nan 0.000 0.458 148 R N -1.447 119.017 120.500 -0.060 0.000 2.427 148 R HA 0.373 4.713 4.340 0.000 0.000 0.262 148 R C 0.926 177.117 176.300 -0.182 0.000 0.943 148 R CA 0.527 56.573 56.100 -0.089 0.000 1.081 148 R CB -0.632 29.635 30.300 -0.056 0.000 1.166 148 R HN 0.573 nan 8.270 nan 0.000 0.534 149 G N 0.671 109.280 108.800 -0.319 0.000 2.225 149 G HA2 -0.254 3.706 3.960 0.000 0.000 0.267 149 G HA3 -0.254 3.706 3.960 0.000 0.000 0.267 149 G C 0.863 175.238 174.900 -0.875 0.000 1.024 149 G CA 0.325 44.963 45.100 -0.770 0.000 0.784 149 G HN 1.041 nan 8.290 nan 0.000 0.507 150 G N -1.735 106.846 108.800 -0.365 0.000 2.162 150 G HA2 0.042 4.002 3.960 0.000 0.000 0.260 150 G HA3 0.042 4.002 3.960 0.000 0.000 0.260 150 G C 0.925 175.844 174.900 0.032 0.000 0.976 150 G CA 1.447 46.566 45.100 0.031 0.000 0.655 150 G HN 2.430 nan 8.290 nan 0.000 0.533 151 S N -0.545 115.124 115.700 -0.053 0.000 2.624 151 S HA 0.455 4.925 4.470 0.000 0.000 0.263 151 S C 0.553 175.152 174.600 -0.002 0.000 1.287 151 S CA 0.845 59.034 58.200 -0.018 0.000 0.990 151 S CB 1.398 64.572 63.200 -0.044 0.000 0.950 151 S HN 1.409 nan 8.310 nan 0.000 0.561 152 D N -0.067 120.332 120.400 -0.001 0.000 2.686 152 D HA -0.210 4.430 4.640 0.000 0.000 0.235 152 D C -0.521 175.765 176.300 -0.023 0.000 1.160 152 D CA 1.158 55.148 54.000 -0.016 0.000 0.645 152 D CB -1.762 39.020 40.800 -0.030 0.000 1.039 152 D HN 0.807 nan 8.370 nan 0.000 0.423 153 D N -0.775 119.631 120.400 0.009 0.000 2.414 153 D HA 0.096 4.736 4.640 0.000 0.000 0.242 153 D C 1.913 178.127 176.300 -0.144 0.000 1.129 153 D CA -0.323 53.669 54.000 -0.013 0.000 0.885 153 D CB 0.539 41.389 40.800 0.082 0.000 1.198 153 D HN 0.217 nan 8.370 nan 0.000 0.437 154 L N 2.504 123.565 121.223 -0.271 0.000 2.127 154 L HA -0.188 4.152 4.340 0.000 0.000 0.211 154 L C 1.526 178.000 176.870 -0.660 0.000 1.089 154 L CA 1.013 55.561 54.840 -0.487 0.000 0.757 154 L CB -0.490 41.177 42.059 -0.653 0.000 0.899 154 L HN 0.640 nan 8.230 nan 0.000 0.434 155 H N -2.588 116.255 119.070 -0.379 0.000 2.594 155 H HA 0.131 4.687 4.556 -0.000 0.000 0.274 155 H C 1.572 176.832 175.328 -0.114 0.000 0.982 155 H CA 0.409 56.215 56.048 -0.403 0.000 1.228 155 H CB 0.426 29.632 29.762 -0.927 0.000 1.447 155 H HN 0.193 nan 8.280 nan 0.000 0.485 156 F N 1.252 121.241 119.950 0.065 0.000 2.727 156 F HA 0.351 4.878 4.527 0.000 0.000 0.302 156 F C 1.657 177.463 175.800 0.010 0.000 1.097 156 F CA 0.308 58.333 58.000 0.042 0.000 1.330 156 F CB -0.246 38.752 39.000 -0.003 0.000 1.084 156 F HN 0.154 nan 8.300 nan 0.000 0.578 161 G N 0.373 109.201 108.800 0.046 0.000 2.484 161 G HA2 0.097 4.057 3.960 0.000 0.000 0.218 161 G HA3 0.097 4.057 3.960 0.000 0.000 0.218 161 G C 0.788 175.647 174.900 -0.068 0.000 1.130 161 G CA 0.488 45.591 45.100 0.004 0.000 0.784 161 G HN 0.291 nan 8.290 nan 0.000 0.543 162 I N 1.915 122.427 120.570 -0.097 0.000 2.641 162 I HA 0.237 4.407 4.170 0.000 0.000 0.275 162 I C -0.277 175.822 176.117 -0.030 0.000 1.129 162 I CA -0.464 60.673 61.300 -0.271 0.000 1.094 162 I CB 1.614 39.221 38.000 -0.655 0.000 1.232 162 I HN 0.041 nan 8.210 nan 0.000 0.503 163 T N 1.170 115.748 114.554 0.040 0.000 2.910 163 T HA 0.843 5.193 4.350 0.000 0.000 0.287 163 T C -0.713 174.109 174.700 0.203 0.000 1.050 163 T CA -0.655 61.489 62.100 0.072 0.000 1.011 163 T CB 2.420 71.279 68.868 -0.014 0.000 1.195 163 T HN 0.415 nan 8.240 nan 0.000 0.540 164 Y N -3.382 116.951 120.300 0.055 0.000 2.713 164 Y HA 0.688 5.238 4.550 -0.000 0.000 0.335 164 Y C -3.407 172.526 175.900 0.054 0.000 1.222 164 Y CA -2.800 55.339 58.100 0.065 0.000 1.061 164 Y CB -0.266 38.243 38.460 0.083 0.000 1.314 164 Y HN 0.485 nan 8.280 nan 0.000 0.453 165 P HA 0.133 nan 4.420 nan 0.000 0.263 165 P C -2.385 174.930 177.300 0.025 0.000 1.195 165 P CA -0.352 62.791 63.100 0.071 0.000 0.762 165 P CB 0.310 32.080 31.700 0.117 0.000 0.799 169 N N 0.423 119.143 118.700 0.033 0.000 2.456 169 N HA 0.669 5.409 4.740 0.000 0.000 0.296 169 N C -0.076 175.450 175.510 0.027 0.000 1.102 169 N CA 0.204 53.269 53.050 0.026 0.000 0.924 169 N CB 1.959 40.455 38.487 0.016 0.000 1.186 169 N HN 1.043 nan 8.380 nan 0.000 0.492 170 A N 0.464 123.301 122.820 0.027 0.000 2.331 170 A HA 0.250 4.570 4.320 0.000 0.000 0.283 170 A C 0.540 178.135 177.584 0.019 0.000 1.142 170 A CA -0.391 51.662 52.037 0.027 0.000 0.812 170 A CB 0.358 19.379 19.000 0.036 0.000 1.074 170 A HN 0.644 nan 8.150 nan 0.000 0.497 171 D N 0.351 120.758 120.400 0.012 0.000 2.327 171 D HA 0.047 4.687 4.640 0.000 0.000 0.205 171 D C 0.605 176.913 176.300 0.014 0.000 0.989 171 D CA 0.844 54.849 54.000 0.007 0.000 0.873 171 D CB 0.451 41.248 40.800 -0.004 0.000 0.955 171 D HN 0.591 nan 8.370 nan 0.000 0.515 172 R N 0.791 121.305 120.500 0.024 0.000 2.564 172 R HA 0.297 4.637 4.340 0.000 0.000 0.284 172 R C -1.584 174.752 176.300 0.060 0.000 1.031 172 R CA -0.559 55.564 56.100 0.038 0.000 0.904 172 R CB 1.672 31.993 30.300 0.035 0.000 1.199 172 R HN -0.238 nan 8.270 nan 0.000 0.443 173 I N 5.939 126.548 120.570 0.064 0.000 2.331 173 I HA 0.233 4.403 4.170 0.000 0.000 0.292 173 I C 0.387 176.571 176.117 0.113 0.000 0.998 173 I CA -0.597 60.753 61.300 0.084 0.000 1.267 173 I CB 1.272 39.311 38.000 0.064 0.000 1.386 173 I HN 0.444 nan 8.210 nan 0.000 0.476 174 V N 5.238 125.250 119.914 0.164 0.000 2.630 174 V HA 0.648 4.768 4.120 0.000 0.000 0.305 174 V C 0.046 176.292 176.094 0.253 0.000 1.046 174 V CA -0.854 61.565 62.300 0.197 0.000 0.934 174 V CB 2.220 34.205 31.823 0.270 0.000 1.003 174 V HN 0.553 nan 8.190 nan 0.000 0.451 175 M N 1.916 121.600 119.600 0.140 0.000 2.613 175 M HA 0.462 4.942 4.480 0.000 0.000 0.301 175 M C -0.327 175.773 176.300 -0.332 0.000 1.205 175 M CA -0.451 54.862 55.300 0.021 0.000 0.950 175 M CB 1.139 33.712 32.600 -0.045 0.000 1.585 175 M HN 0.944 nan 8.290 nan 0.000 0.490 176 D N 0.409 120.237 120.400 -0.954 0.000 2.450 176 D HA 0.324 4.964 4.640 0.000 0.000 0.247 176 D C 1.130 177.089 176.300 -0.569 0.000 1.162 176 D CA 1.783 54.993 54.000 -1.317 0.000 0.879 176 D CB 0.490 40.472 40.800 -1.363 0.000 1.163 176 D HN 0.804 nan 8.370 nan 0.000 0.472 177 G N 3.197 111.714 108.800 -0.472 0.000 2.179 177 G HA2 -0.310 3.651 3.960 0.000 0.000 0.260 177 G HA3 -0.310 3.651 3.960 0.000 0.000 0.260 177 G C 0.427 175.210 174.900 -0.196 0.000 0.977 177 G CA 0.450 45.354 45.100 -0.327 0.000 0.641 177 G HN 0.648 nan 8.290 nan 0.000 0.533 178 E N 0.323 120.435 120.200 -0.147 0.000 2.383 178 E HA 0.469 4.819 4.350 0.000 0.000 0.264 178 E C 0.806 177.444 176.600 0.062 0.000 1.050 178 E CA -0.047 56.338 56.400 -0.024 0.000 0.896 178 E CB 1.032 30.745 29.700 0.023 0.000 0.982 178 E HN 0.874 nan 8.360 nan 0.000 0.424 179 V N 2.171 122.143 119.914 0.098 0.000 2.630 179 V HA 0.654 4.774 4.120 0.000 0.000 0.305 179 V C -0.347 175.862 176.094 0.193 0.000 1.046 179 V CA -0.711 61.691 62.300 0.171 0.000 0.934 179 V CB 1.323 33.217 31.823 0.119 0.000 1.003 179 V HN 0.591 nan 8.190 nan 0.000 0.451 180 I N 2.643 123.369 120.570 0.261 0.000 2.545 180 I HA 0.542 4.712 4.170 0.000 0.000 0.292 180 I C -0.251 176.000 176.117 0.223 0.000 1.040 180 I CA -0.328 61.086 61.300 0.189 0.000 1.068 180 I CB 2.548 40.622 38.000 0.124 0.000 1.251 180 I HN 0.706 nan 8.210 nan 0.000 0.424 181 T N 5.267 119.905 114.554 0.139 0.000 2.786 181 T HA 0.578 4.928 4.350 0.000 0.000 0.283 181 T C -0.511 174.245 174.700 0.094 0.000 0.992 181 T CA -0.499 61.675 62.100 0.123 0.000 0.954 181 T CB 1.604 70.513 68.868 0.069 0.000 0.934 181 T HN 0.196 nan 8.240 nan 0.000 0.440 182 V N 2.216 122.205 119.914 0.124 0.000 2.577 182 V HA 0.645 4.765 4.120 0.000 0.000 0.303 182 V C 0.969 177.087 176.094 0.040 0.000 1.042 182 V CA -0.640 61.699 62.300 0.064 0.000 0.872 182 V CB 1.438 33.287 31.823 0.043 0.000 0.998 182 V HN 1.159 nan 8.190 nan 0.000 0.423 183 G N 3.415 112.221 108.800 0.010 0.000 2.379 183 G HA2 0.035 3.995 3.960 0.000 0.000 0.297 183 G HA3 0.035 3.995 3.960 0.000 0.000 0.297 183 G C 1.274 176.159 174.900 -0.026 0.000 1.004 183 G CA 1.120 46.217 45.100 -0.007 0.000 0.921 183 G HN 2.385 nan 8.290 nan 0.000 0.511 184 G N -1.561 107.229 108.800 -0.016 0.000 2.225 184 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 184 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 184 G C 0.471 175.338 174.900 -0.055 0.000 0.988 184 G CA 0.394 45.476 45.100 -0.029 0.000 0.625 184 G HN 1.282 nan 8.290 nan 0.000 0.527 185 I N 1.740 122.262 120.570 -0.080 0.000 2.325 185 I HA 0.401 4.571 4.170 0.000 0.000 0.291 185 I C 0.352 176.355 176.117 -0.190 0.000 1.019 185 I CA -0.765 60.431 61.300 -0.174 0.000 1.302 185 I CB 1.576 39.422 38.000 -0.256 0.000 1.401 185 I HN -0.123 nan 8.210 nan 0.000 0.485 186 V N 7.564 127.361 119.914 -0.195 0.000 2.370 186 V HA 0.324 4.444 4.120 0.000 0.000 0.279 186 V C -0.330 175.686 176.094 -0.130 0.000 1.029 186 V CA -0.388 61.874 62.300 -0.063 0.000 0.870 186 V CB 0.997 32.829 31.823 0.015 0.000 0.984 186 V HN 0.352 nan 8.190 nan 0.000 0.451 187 F N 2.196 122.243 119.950 0.161 0.000 2.427 187 F HA 0.554 5.081 4.527 0.000 0.000 0.346 187 F C 0.738 176.797 175.800 0.431 0.000 1.120 187 F CA -0.368 57.814 58.000 0.305 0.000 1.033 187 F CB 1.903 40.944 39.000 0.069 0.000 1.126 187 F HN 0.334 nan 8.300 nan 0.000 0.462 188 T N 2.724 117.654 114.554 0.627 0.000 2.797 188 T HA 0.671 5.021 4.350 0.000 0.000 0.279 188 T C -0.310 174.501 174.700 0.186 0.000 0.991 188 T CA -0.638 61.658 62.100 0.327 0.000 0.979 188 T CB 1.424 70.354 68.868 0.103 0.000 0.943 188 T HN 0.673 nan 8.240 nan 0.000 0.444 189 A N 3.407 126.095 122.820 -0.219 0.000 2.289 189 A HA 0.537 4.857 4.320 0.000 0.000 0.298 189 A C -0.295 176.983 177.584 -0.510 0.000 1.208 189 A CA -0.611 51.015 52.037 -0.685 0.000 0.845 189 A CB 0.204 18.786 19.000 -0.697 0.000 1.125 189 A HN 0.958 nan 8.150 nan 0.000 0.517 190 H N 3.332 122.271 119.070 -0.219 0.000 2.762 190 H HA 0.318 4.874 4.556 -0.000 0.000 0.310 190 H C -0.769 174.588 175.328 0.048 0.000 1.004 190 H CA -0.560 55.434 56.048 -0.091 0.000 1.267 190 H CB 0.655 30.385 29.762 -0.053 0.000 1.437 190 H HN 0.528 nan 8.280 nan 0.000 0.498 194 A N 0.621 123.376 122.820 -0.109 0.000 2.565 194 A HA 0.652 4.972 4.320 0.000 0.000 0.237 194 A C 1.113 178.537 177.584 -0.267 0.000 1.053 194 A CA 1.480 53.453 52.037 -0.107 0.000 0.755 194 A CB -0.203 18.805 19.000 0.012 0.000 0.980 194 A HN 1.471 nan 8.150 nan 0.000 0.506 195 G N 0.518 109.159 108.800 -0.266 0.000 3.118 195 G HA2 -0.086 3.874 3.960 0.000 0.000 0.105 195 G HA3 -0.086 3.874 3.960 0.000 0.000 0.105 195 G C 0.947 175.687 174.900 -0.267 0.000 1.918 195 G CA 0.829 45.470 45.100 -0.765 0.000 1.038 195 G HN 0.968 nan 8.290 nan 0.000 0.293 196 H N 1.915 120.776 119.070 -0.348 0.000 2.357 196 H HA 0.071 4.627 4.556 -0.000 0.000 0.296 196 H C 1.486 176.882 175.328 0.114 0.000 1.108 196 H CA 3.010 59.093 56.048 0.058 0.000 1.273 196 H CB -0.063 29.607 29.762 -0.153 0.000 1.367 196 H HN 0.688 nan 8.280 nan 0.000 0.498 197 T N -5.018 109.502 114.554 -0.056 0.000 2.901 197 T HA 0.293 4.643 4.350 0.000 0.000 0.293 197 T C -2.113 172.578 174.700 -0.015 0.000 1.084 197 T CA -1.765 60.303 62.100 -0.053 0.000 1.008 197 T CB 2.155 70.933 68.868 -0.150 0.000 1.170 197 T HN -0.190 nan 8.240 nan 0.000 0.509 198 P HA 0.040 nan 4.420 nan 0.000 0.216 198 P C 1.440 178.648 177.300 -0.154 0.000 1.150 198 P CA 1.316 64.335 63.100 -0.134 0.000 0.843 198 P CB -0.252 31.287 31.700 -0.268 0.000 0.787 199 G N -1.544 107.157 108.800 -0.165 0.000 3.141 199 G HA2 0.019 3.979 3.960 0.000 0.000 0.218 199 G HA3 0.019 3.979 3.960 0.000 0.000 0.218 199 G C 0.247 175.010 174.900 -0.228 0.000 1.170 199 G CA -0.039 44.912 45.100 -0.250 0.000 0.769 199 G HN 0.141 nan 8.290 nan 0.000 0.546 200 S N 0.750 116.366 115.700 -0.141 0.000 2.563 200 S HA 0.323 4.793 4.470 0.000 0.000 0.294 200 S C 0.233 174.754 174.600 -0.133 0.000 1.279 200 S CA 0.497 58.643 58.200 -0.091 0.000 1.069 200 S CB 0.688 63.828 63.200 -0.100 0.000 0.828 200 S HN 0.259 nan 8.310 nan 0.000 0.497 201 T N 2.428 116.925 114.554 -0.094 0.000 2.912 201 T HA 0.629 4.979 4.350 0.000 0.000 0.299 201 T C -0.523 174.106 174.700 -0.119 0.000 1.052 201 T CA -0.543 61.469 62.100 -0.146 0.000 0.996 201 T CB 1.699 70.404 68.868 -0.272 0.000 1.070 201 T HN 0.666 nan 8.240 nan 0.000 0.465 202 A N 2.094 124.859 122.820 -0.092 0.000 2.305 202 A HA 0.745 5.065 4.320 0.000 0.000 0.322 202 A C -1.411 176.203 177.584 0.051 0.000 1.187 202 A CA -0.687 51.355 52.037 0.010 0.000 0.825 202 A CB 0.533 19.544 19.000 0.017 0.000 1.164 202 A HN 0.841 nan 8.150 nan 0.000 0.498 203 W N 1.036 122.571 121.300 0.392 0.000 2.573 203 W HA 0.555 5.215 4.660 0.000 0.000 0.326 203 W C 0.216 177.114 176.519 0.633 0.000 1.049 203 W CA -0.082 57.603 57.345 0.568 0.000 1.220 203 W CB 2.407 32.242 29.460 0.626 0.000 1.373 203 W HN 0.800 nan 8.180 nan 0.000 0.507 204 T N 0.069 115.148 114.554 0.875 0.000 2.893 204 T HA 0.819 5.169 4.350 0.000 0.000 0.291 204 T C -1.193 173.896 174.700 0.648 0.000 1.028 204 T CA -0.737 61.690 62.100 0.545 0.000 0.995 204 T CB 1.370 70.439 68.868 0.335 0.000 1.051 204 T HN 0.588 nan 8.240 nan 0.000 0.470 205 W N -0.306 121.053 121.300 0.099 0.000 3.146 205 W HA 0.641 5.301 4.660 0.000 0.000 0.319 205 W C -1.766 174.704 176.519 -0.081 0.000 1.258 205 W CA -1.121 56.156 57.345 -0.113 0.000 1.189 205 W CB 0.622 29.785 29.460 -0.495 0.000 1.412 205 W HN 0.621 nan 8.180 nan 0.000 0.567 206 T N 2.867 117.441 114.554 0.032 0.000 2.788 206 T HA 0.192 4.542 4.350 0.000 0.000 0.296 206 T C -0.798 173.921 174.700 0.033 0.000 1.009 206 T CA -0.160 61.921 62.100 -0.031 0.000 0.949 206 T CB 0.846 69.707 68.868 -0.012 0.000 0.946 206 T HN 0.461 nan 8.240 nan 0.000 0.453 207 D N 1.795 122.211 120.400 0.028 0.000 2.539 207 D HA 0.579 5.219 4.640 0.000 0.000 0.280 207 D C 0.231 176.569 176.300 0.064 0.000 1.208 207 D CA -0.198 53.865 54.000 0.106 0.000 1.088 207 D CB 1.545 42.441 40.800 0.160 0.000 1.149 207 D HN 0.552 nan 8.370 nan 0.000 0.596 208 T N -1.919 112.696 114.554 0.102 0.000 2.901 208 T HA 0.757 5.107 4.350 0.000 0.000 0.293 208 T C -0.519 174.205 174.700 0.040 0.000 1.084 208 T CA -0.984 61.154 62.100 0.063 0.000 1.008 208 T CB 2.188 71.103 68.868 0.078 0.000 1.170 208 T HN 0.409 nan 8.240 nan 0.000 0.509 209 R N 0.860 121.370 120.500 0.015 0.000 2.523 209 R HA 0.413 4.753 4.340 0.000 0.000 0.278 209 R C -0.911 175.388 176.300 -0.002 0.000 1.150 209 R CA -0.426 55.672 56.100 -0.003 0.000 0.987 209 R CB 0.564 30.855 30.300 -0.015 0.000 1.232 209 R HN 0.803 nan 8.270 nan 0.000 0.424 210 N N 2.652 121.351 118.700 -0.003 0.000 2.754 210 N HA -0.174 4.566 4.740 0.000 0.000 0.248 210 N C 0.462 175.974 175.510 0.004 0.000 1.093 210 N CA 1.645 54.694 53.050 -0.002 0.000 0.699 210 N CB -1.140 37.343 38.487 -0.006 0.000 1.016 210 N HN 1.112 nan 8.380 nan 0.000 0.552 211 G N -1.386 107.420 108.800 0.010 0.000 2.175 211 G HA2 -0.364 3.596 3.960 0.000 0.000 0.265 211 G HA3 -0.364 3.596 3.960 0.000 0.000 0.265 211 G C 0.012 174.920 174.900 0.012 0.000 0.979 211 G CA 1.129 46.238 45.100 0.014 0.000 0.663 211 G HN 0.497 nan 8.290 nan 0.000 0.533 212 K N 0.439 120.845 120.400 0.010 0.000 2.267 212 K HA 0.506 4.826 4.320 0.000 0.000 0.246 212 K C -2.734 173.870 176.600 0.007 0.000 0.954 212 K CA -2.022 54.269 56.287 0.006 0.000 0.824 212 K CB 2.575 35.075 32.500 -0.000 0.000 1.167 212 K HN -0.026 nan 8.250 nan 0.000 0.431 213 P HA 0.123 nan 4.420 nan 0.000 0.271 213 P C -0.685 176.608 177.300 -0.013 0.000 1.216 213 P CA -0.373 62.727 63.100 -0.001 0.000 0.776 213 P CB 0.594 32.292 31.700 -0.003 0.000 0.881 214 V N 4.762 124.662 119.914 -0.024 0.000 2.409 214 V HA 0.312 4.432 4.120 0.000 0.000 0.290 214 V C 0.467 176.504 176.094 -0.095 0.000 1.017 214 V CA -0.618 61.654 62.300 -0.047 0.000 0.841 214 V CB 1.230 33.028 31.823 -0.040 0.000 1.003 214 V HN 0.404 nan 8.190 nan 0.000 0.426 215 R N 4.929 125.372 120.500 -0.096 0.000 2.248 215 R HA 0.508 4.848 4.340 0.000 0.000 0.337 215 R C -0.518 175.658 176.300 -0.207 0.000 1.106 215 R CA -0.120 55.900 56.100 -0.134 0.000 0.959 215 R CB 0.586 30.842 30.300 -0.073 0.000 1.075 215 R HN 0.608 nan 8.270 nan 0.000 0.480 216 I N 2.207 122.530 120.570 -0.413 0.000 2.395 216 I HA 0.227 4.397 4.170 0.000 0.000 0.289 216 I C 0.357 176.167 176.117 -0.513 0.000 1.023 216 I CA -0.255 60.710 61.300 -0.559 0.000 1.350 216 I CB 1.499 38.879 38.000 -1.034 0.000 1.409 216 I HN 0.563 nan 8.210 nan 0.000 0.507 217 A N 6.794 129.462 122.820 -0.252 0.000 2.293 217 A HA 0.359 4.679 4.320 0.000 0.000 0.312 217 A C -1.093 176.526 177.584 0.059 0.000 1.309 217 A CA -0.361 51.626 52.037 -0.083 0.000 0.839 217 A CB 0.293 19.267 19.000 -0.044 0.000 1.155 217 A HN 0.583 nan 8.150 nan 0.000 0.501 218 Y N 3.181 123.507 120.300 0.044 0.000 2.594 218 Y HA 0.533 5.083 4.550 -0.000 0.000 0.342 218 Y C 0.246 176.256 175.900 0.183 0.000 1.010 218 Y CA -1.288 56.910 58.100 0.163 0.000 1.270 218 Y CB 0.321 39.031 38.460 0.418 0.000 1.125 218 Y HN 0.774 nan 8.280 nan 0.000 0.513 219 A N 4.990 127.776 122.820 -0.057 0.000 2.305 219 A HA 0.399 4.719 4.320 0.000 0.000 0.322 219 A C -0.310 177.189 177.584 -0.142 0.000 1.187 219 A CA -0.733 51.283 52.037 -0.034 0.000 0.825 219 A CB 0.387 19.468 19.000 0.135 0.000 1.164 219 A HN 0.702 nan 8.150 nan 0.000 0.498 220 D N 1.232 121.573 120.400 -0.099 0.000 2.371 220 D HA 0.277 4.917 4.640 0.000 0.000 0.242 220 D C 0.454 176.762 176.300 0.014 0.000 1.218 220 D CA 0.325 54.256 54.000 -0.115 0.000 0.945 220 D CB 0.719 41.480 40.800 -0.065 0.000 1.137 220 D HN 0.423 nan 8.370 nan 0.000 0.464 221 S N 0.120 115.787 115.700 -0.056 0.000 2.558 221 S HA 0.162 4.632 4.470 0.000 0.000 0.291 221 S C 0.260 174.837 174.600 -0.037 0.000 1.306 221 S CA -0.141 58.022 58.200 -0.061 0.000 1.056 221 S CB 0.235 63.161 63.200 -0.456 0.000 0.836 221 S HN 0.271 nan 8.310 nan 0.000 0.504 226 A N 1.480 124.260 122.820 -0.067 0.000 3.317 226 A HA 0.651 4.971 4.320 0.000 0.000 0.307 226 A C -2.916 174.210 177.584 -0.763 0.000 1.003 226 A CA -1.354 50.265 52.037 -0.696 0.000 0.882 226 A CB 0.295 19.040 19.000 -0.425 0.000 1.136 226 A HN 0.564 nan 8.150 nan 0.000 0.488 227 P HA 0.253 nan 4.420 nan 0.000 0.274 227 P C 1.011 178.373 177.300 0.103 0.000 1.291 227 P CA 1.542 64.601 63.100 -0.069 0.000 0.815 227 P CB 0.531 32.328 31.700 0.162 0.000 0.897 228 G N 2.862 111.713 108.800 0.086 0.000 2.162 228 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 228 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 228 G C -0.048 175.010 174.900 0.263 0.000 0.976 228 G CA -0.265 44.942 45.100 0.180 0.000 0.655 228 G HN 0.394 nan 8.290 nan 0.000 0.533 229 Y N 0.675 120.945 120.300 -0.049 0.000 2.411 229 Y HA 0.386 4.936 4.550 -0.000 0.000 0.333 229 Y C 1.067 176.930 175.900 -0.063 0.000 1.186 229 Y CA -1.214 56.801 58.100 -0.140 0.000 1.381 229 Y CB 0.531 38.738 38.460 -0.422 0.000 1.273 229 Y HN 0.350 nan 8.280 nan 0.000 0.546 230 Q N 3.497 123.399 119.800 0.169 0.000 2.286 230 Q HA 0.145 4.485 4.340 0.000 0.000 0.265 230 Q C 0.040 176.087 176.000 0.078 0.000 1.080 230 Q CA -0.004 55.854 55.803 0.091 0.000 0.906 230 Q CB 0.320 29.109 28.738 0.084 0.000 1.227 230 Q HN 0.861 nan 8.270 nan 0.000 0.409 231 L N 2.712 123.928 121.223 -0.013 0.000 2.145 231 L HA 0.020 4.360 4.340 0.000 0.000 0.201 231 L C 0.557 177.413 176.870 -0.023 0.000 1.075 231 L CA 0.590 55.398 54.840 -0.054 0.000 0.773 231 L CB -0.013 41.899 42.059 -0.244 0.000 0.936 231 L HN 0.605 nan 8.230 nan 0.000 0.451 232 Q N 0.369 120.150 119.800 -0.031 0.000 2.274 232 Q HA 0.391 4.731 4.340 0.000 0.000 0.256 232 Q C 0.680 176.677 176.000 -0.004 0.000 0.927 232 Q CA 0.226 56.020 55.803 -0.015 0.000 0.939 232 Q CB 1.300 30.023 28.738 -0.024 0.000 1.201 232 Q HN 0.345 nan 8.270 nan 0.000 0.426 233 G N 2.706 111.503 108.800 -0.006 0.000 2.249 233 G HA2 -0.285 3.675 3.960 0.000 0.000 0.273 233 G HA3 -0.285 3.675 3.960 0.000 0.000 0.273 233 G C -0.156 174.743 174.900 -0.003 0.000 1.036 233 G CA 0.023 45.117 45.100 -0.010 0.000 0.824 233 G HN 0.623 nan 8.290 nan 0.000 0.504 234 N N 0.665 119.371 118.700 0.011 0.000 2.420 234 N HA 0.260 5.000 4.740 0.000 0.000 0.262 234 N C -0.257 175.259 175.510 0.011 0.000 1.144 234 N CA -1.623 51.442 53.050 0.025 0.000 0.952 234 N CB 1.435 39.965 38.487 0.071 0.000 1.081 234 N HN 0.118 nan 8.380 nan 0.000 0.480 235 P HA -0.071 nan 4.420 nan 0.000 0.218 235 P C 0.819 178.103 177.300 -0.026 0.000 1.149 235 P CA 0.927 64.015 63.100 -0.020 0.000 0.817 235 P CB 0.456 32.143 31.700 -0.022 0.000 0.785 236 R N -1.959 118.517 120.500 -0.039 0.000 2.276 236 R HA 0.008 4.348 4.340 0.000 0.000 0.203 236 R C 0.305 176.588 176.300 -0.029 0.000 1.017 236 R CA 0.573 56.628 56.100 -0.076 0.000 1.010 236 R CB -0.596 29.611 30.300 -0.156 0.000 0.900 236 R HN 0.277 nan 8.270 nan 0.000 0.469 237 Y N 0.010 120.252 120.300 -0.098 0.000 2.580 237 Y HA 0.308 4.858 4.550 0.000 0.000 0.305 237 Y C -2.253 173.622 175.900 -0.042 0.000 1.069 237 Y CA -3.422 54.648 58.100 -0.051 0.000 1.193 237 Y CB 1.200 39.649 38.460 -0.018 0.000 1.126 237 Y HN -0.124 nan 8.280 nan 0.000 0.610 238 P HA -0.098 nan 4.420 nan 0.000 0.218 238 P C 0.663 177.822 177.300 -0.236 0.000 1.149 238 P CA 1.754 64.778 63.100 -0.127 0.000 0.817 238 P CB 0.264 31.791 31.700 -0.287 0.000 0.785 239 H N -1.583 117.610 119.070 0.206 0.000 2.503 239 H HA 0.214 4.770 4.556 0.000 0.000 0.296 239 H C 1.594 176.936 175.328 0.023 0.000 1.097 239 H CA -0.334 55.790 56.048 0.126 0.000 1.055 239 H CB -0.430 29.415 29.762 0.139 0.000 1.580 239 H HN 0.112 nan 8.280 nan 0.000 0.546 240 L N 0.184 121.314 121.223 -0.156 0.000 2.013 240 L HA -0.190 4.150 4.340 0.000 0.000 0.212 240 L C 1.882 178.717 176.870 -0.058 0.000 1.073 240 L CA 1.531 56.022 54.840 -0.582 0.000 0.753 240 L CB -0.193 41.559 42.059 -0.512 0.000 0.890 240 L HN 0.184 nan 8.230 nan 0.000 0.432 241 I N -0.336 120.274 120.570 0.067 0.000 2.226 241 I HA -0.291 3.879 4.170 0.000 0.000 0.245 241 I C 2.384 178.543 176.117 0.069 0.000 1.100 241 I CA 1.520 62.922 61.300 0.168 0.000 1.374 241 I CB -0.293 37.822 38.000 0.193 0.000 1.057 241 I HN 0.325 nan 8.210 nan 0.000 0.413 242 E N 0.547 120.793 120.200 0.076 0.000 2.110 242 E HA -0.222 4.128 4.350 0.000 0.000 0.193 242 E C 1.664 178.250 176.600 -0.025 0.000 0.988 242 E CA 1.233 57.657 56.400 0.040 0.000 0.804 242 E CB -0.040 29.704 29.700 0.074 0.000 0.745 242 E HN 0.420 nan 8.360 nan 0.000 0.458 243 D N -0.139 120.254 120.400 -0.011 0.000 2.117 243 D HA -0.141 4.499 4.640 0.000 0.000 0.198 243 D C 1.630 177.776 176.300 -0.257 0.000 0.982 243 D CA 1.002 54.959 54.000 -0.071 0.000 0.828 243 D CB -0.281 40.534 40.800 0.024 0.000 0.967 243 D HN 0.200 nan 8.370 nan 0.000 0.464 244 Y N 1.219 121.243 120.300 -0.461 0.000 2.165 244 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 244 Y C 2.483 177.624 175.900 -1.265 0.000 1.155 244 Y CA 1.180 58.716 58.100 -0.940 0.000 1.164 244 Y CB 0.074 37.779 38.460 -1.258 0.000 0.978 244 Y HN -0.108 nan 8.280 nan 0.000 0.513 245 R N -0.134 120.038 120.500 -0.547 0.000 2.073 245 R HA -0.177 4.163 4.340 0.000 0.000 0.234 245 R C 2.304 178.490 176.300 -0.191 0.000 1.134 245 R CA 1.486 57.431 56.100 -0.258 0.000 0.952 245 R CB -0.713 29.566 30.300 -0.037 0.000 0.850 245 R HN 0.352 nan 8.270 nan 0.000 0.433 246 R N 0.603 120.994 120.500 -0.183 0.000 2.096 246 R HA -0.056 4.284 4.340 0.000 0.000 0.235 246 R C 2.115 178.325 176.300 -0.150 0.000 1.127 246 R CA 1.615 57.644 56.100 -0.118 0.000 0.968 246 R CB 0.043 30.293 30.300 -0.084 0.000 0.861 246 R HN 0.078 nan 8.270 nan 0.000 0.440 247 S N 0.266 115.792 115.700 -0.291 0.000 2.371 247 S HA -0.069 4.401 4.470 0.000 0.000 0.224 247 S C 1.465 175.945 174.600 -0.201 0.000 1.029 247 S CA 1.007 59.035 58.200 -0.287 0.000 0.978 247 S CB -0.250 62.689 63.200 -0.435 0.000 0.833 247 S HN 0.237 nan 8.310 nan 0.000 0.466 248 F N 2.212 122.081 119.950 -0.135 0.000 2.120 248 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 248 F C 2.608 178.353 175.800 -0.093 0.000 1.095 248 F CA 0.450 58.370 58.000 -0.134 0.000 1.249 248 F CB -1.423 37.496 39.000 -0.134 0.000 0.995 248 F HN 0.197 nan 8.300 nan 0.000 0.480 249 A N -0.596 122.280 122.820 0.093 0.000 1.898 249 A HA -0.147 4.173 4.320 0.000 0.000 0.216 249 A C 2.288 179.881 177.584 0.015 0.000 1.181 249 A CA 2.126 54.190 52.037 0.045 0.000 0.620 249 A CB -1.310 17.705 19.000 0.025 0.000 0.819 249 A HN 0.359 nan 8.150 nan 0.000 0.442 250 T N -0.310 114.241 114.554 -0.005 0.000 2.684 250 T HA -0.129 4.221 4.350 0.000 0.000 0.267 250 T C 1.885 176.573 174.700 -0.021 0.000 1.036 250 T CA 1.693 63.786 62.100 -0.011 0.000 1.148 250 T CB -0.393 68.466 68.868 -0.014 0.000 0.863 250 T HN 0.146 nan 8.240 nan 0.000 0.436 251 V N 1.333 121.244 119.914 -0.005 0.000 2.358 251 V HA -0.143 3.977 4.120 0.000 0.000 0.246 251 V C 2.600 178.706 176.094 0.020 0.000 1.047 251 V CA 1.689 63.997 62.300 0.013 0.000 1.035 251 V CB -0.597 31.253 31.823 0.045 0.000 0.658 251 V HN 0.366 nan 8.190 nan 0.000 0.452 252 R N 0.429 120.943 120.500 0.023 0.000 2.117 252 R HA -0.180 4.160 4.340 0.000 0.000 0.243 252 R C 1.875 178.178 176.300 0.005 0.000 1.143 252 R CA 1.851 57.962 56.100 0.019 0.000 0.968 252 R CB -0.305 30.006 30.300 0.018 0.000 0.863 252 R HN 0.503 nan 8.270 nan 0.000 0.444 253 A N 0.465 123.282 122.820 -0.006 0.000 2.275 253 A HA 0.233 4.553 4.320 0.000 0.000 0.212 253 A C 0.584 178.147 177.584 -0.036 0.000 1.201 253 A CA -0.298 51.731 52.037 -0.013 0.000 0.843 253 A CB 0.039 19.036 19.000 -0.004 0.000 0.873 253 A HN 0.175 nan 8.150 nan 0.000 0.492 254 L N 1.418 122.600 121.223 -0.069 0.000 2.467 254 L HA 0.209 4.549 4.340 0.000 0.000 0.270 254 L C -1.863 174.963 176.870 -0.073 0.000 1.205 254 L CA -1.691 53.068 54.840 -0.136 0.000 0.828 254 L CB 0.200 42.144 42.059 -0.192 0.000 1.101 254 L HN 0.137 nan 8.230 nan 0.000 0.479 255 P HA -0.024 nan 4.420 nan 0.000 0.266 255 P C -0.605 176.665 177.300 -0.050 0.000 1.215 255 P CA -0.099 62.982 63.100 -0.032 0.000 0.763 255 P CB 0.578 32.276 31.700 -0.002 0.000 0.806 256 c N 4.473 123.050 118.600 -0.039 0.000 3.253 256 c HA 0.125 4.695 4.570 0.000 0.000 0.230 256 c C 1.212 175.288 174.090 -0.025 0.000 1.124 256 c CA -0.462 55.846 56.329 -0.036 0.000 1.143 256 c CB -0.857 41.644 42.510 -0.015 0.000 1.794 256 c HN 0.526 nan 8.230 nan 0.000 0.617 257 D N 0.831 121.209 120.400 -0.037 0.000 2.178 257 D HA 0.001 4.641 4.640 0.000 0.000 0.202 257 D C 0.645 176.941 176.300 -0.008 0.000 0.974 257 D CA 1.453 55.438 54.000 -0.025 0.000 0.841 257 D CB 0.441 41.221 40.800 -0.033 0.000 0.953 257 D HN 0.431 nan 8.370 nan 0.000 0.478 258 V N 1.628 121.537 119.914 -0.008 0.000 2.567 258 V HA 0.193 4.313 4.120 0.000 0.000 0.298 258 V C -0.578 175.554 176.094 0.063 0.000 1.047 258 V CA -1.013 61.323 62.300 0.059 0.000 0.880 258 V CB 2.435 34.314 31.823 0.092 0.000 1.009 258 V HN -0.087 nan 8.190 nan 0.000 0.429 259 L N 6.514 127.817 121.223 0.134 0.000 2.326 259 L HA 0.750 5.090 4.340 0.000 0.000 0.278 259 L C -0.808 176.198 176.870 0.225 0.000 1.092 259 L CA 0.444 55.359 54.840 0.125 0.000 0.810 259 L CB 0.999 43.112 42.059 0.090 0.000 1.153 259 L HN 0.572 nan 8.230 nan 0.000 0.439 260 L N 3.634 124.919 121.223 0.103 0.000 2.371 260 L HA 0.817 5.157 4.340 0.000 0.000 0.262 260 L C -0.274 176.665 176.870 0.115 0.000 1.006 260 L CA -0.412 54.437 54.840 0.015 0.000 0.818 260 L CB 2.478 44.490 42.059 -0.079 0.000 1.354 260 L HN 0.763 nan 8.230 nan 0.000 0.415 261 T N -2.718 111.861 114.554 0.041 0.000 2.896 261 T HA 0.472 4.822 4.350 0.000 0.000 0.297 261 T C -2.502 172.256 174.700 0.097 0.000 1.108 261 T CA -1.922 60.145 62.100 -0.056 0.000 1.004 261 T CB 2.137 70.859 68.868 -0.242 0.000 1.159 261 T HN 0.202 nan 8.240 nan 0.000 0.499 262 P HA -0.083 nan 4.420 nan 0.000 0.215 262 P C 0.241 177.453 177.300 -0.147 0.000 1.153 262 P CA 1.107 64.170 63.100 -0.061 0.000 0.853 262 P CB -0.037 31.354 31.700 -0.515 0.000 0.788 263 H N -0.882 118.180 119.070 -0.014 0.000 2.690 263 H HA 0.135 4.691 4.556 -0.000 0.000 0.289 263 H C -1.414 173.851 175.328 -0.106 0.000 1.089 263 H CA -1.809 54.184 56.048 -0.090 0.000 1.299 263 H CB 0.911 30.619 29.762 -0.090 0.000 1.405 263 H HN 0.128 nan 8.280 nan 0.000 0.463 264 P HA -0.140 nan 4.420 nan 0.000 0.218 264 P C 1.670 178.929 177.300 -0.067 0.000 1.148 264 P CA 1.087 64.055 63.100 -0.221 0.000 0.822 264 P CB 0.092 31.364 31.700 -0.714 0.000 0.784 265 G N 0.732 109.518 108.800 -0.025 0.000 2.442 265 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 265 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 265 G C 1.811 176.737 174.900 0.044 0.000 1.141 265 G CA 0.992 46.106 45.100 0.024 0.000 0.763 265 G HN 0.366 nan 8.290 nan 0.000 0.554 266 A N 0.956 123.806 122.820 0.050 0.000 1.978 266 A HA -0.001 4.319 4.320 0.000 0.000 0.220 266 A C 2.467 180.039 177.584 -0.019 0.000 1.170 266 A CA 2.376 54.454 52.037 0.068 0.000 0.636 266 A CB -0.393 18.669 19.000 0.104 0.000 0.810 266 A HN 0.807 nan 8.150 nan 0.000 0.448 267 S N -2.038 113.615 115.700 -0.079 0.000 2.568 267 S HA 0.218 4.688 4.470 0.000 0.000 0.232 267 S C 0.351 174.988 174.600 0.062 0.000 0.975 267 S CA 0.199 58.367 58.200 -0.054 0.000 0.949 267 S CB -0.131 63.035 63.200 -0.056 0.000 0.829 267 S HN 0.471 nan 8.310 nan 0.000 0.479 268 N N 0.029 118.755 118.700 0.043 0.000 2.776 268 N HA -0.125 4.615 4.740 0.000 0.000 0.250 268 N C -1.142 174.337 175.510 -0.051 0.000 1.112 268 N CA 0.848 53.895 53.050 -0.005 0.000 0.733 268 N CB -2.127 36.338 38.487 -0.037 0.000 1.097 268 N HN 0.674 nan 8.380 nan 0.000 0.558 269 W N 0.717 121.932 121.300 -0.142 0.000 2.251 269 W HA 0.372 5.032 4.660 0.000 0.000 0.329 269 W C 0.709 177.098 176.519 -0.216 0.000 1.234 269 W CA 0.088 57.323 57.345 -0.183 0.000 1.228 269 W CB 0.651 29.923 29.460 -0.313 0.000 1.135 269 W HN -0.027 nan 8.180 nan 0.000 0.576 270 D N 2.013 122.468 120.400 0.092 0.000 2.408 270 D HA 0.095 4.735 4.640 0.000 0.000 0.261 270 D C 0.229 176.668 176.300 0.231 0.000 1.190 270 D CA -0.528 53.519 54.000 0.079 0.000 0.910 270 D CB 0.229 41.057 40.800 0.047 0.000 1.097 270 D HN 0.220 nan 8.370 nan 0.000 0.522 271 Y N 1.765 122.195 120.300 0.217 0.000 2.403 271 Y HA 0.004 4.554 4.550 -0.000 0.000 0.291 271 Y C 2.316 178.299 175.900 0.139 0.000 1.143 271 Y CA 0.985 59.202 58.100 0.195 0.000 1.257 271 Y CB -0.611 37.929 38.460 0.133 0.000 0.984 271 Y HN 0.537 nan 8.280 nan 0.000 0.550 272 A N -0.515 122.461 122.820 0.261 0.000 2.206 272 A HA 0.275 4.595 4.320 0.000 0.000 0.211 272 A C 2.084 179.746 177.584 0.130 0.000 1.158 272 A CA 0.826 52.964 52.037 0.168 0.000 0.761 272 A CB -0.680 18.398 19.000 0.130 0.000 0.801 272 A HN 0.243 nan 8.150 nan 0.000 0.473 273 A N -0.915 121.985 122.820 0.134 0.000 2.370 273 A HA 0.474 4.794 4.320 0.000 0.000 0.238 273 A C 1.681 179.318 177.584 0.088 0.000 1.289 273 A CA 1.010 53.101 52.037 0.090 0.000 0.885 273 A CB -1.281 17.756 19.000 0.063 0.000 0.961 273 A HN 1.668 nan 8.150 nan 0.000 0.499 274 G N 0.254 109.122 108.800 0.113 0.000 2.665 274 G HA2 -0.255 3.705 3.960 0.000 0.000 0.326 274 G HA3 -0.255 3.705 3.960 0.000 0.000 0.326 274 G C 1.549 176.498 174.900 0.081 0.000 1.231 274 G CA 1.325 46.482 45.100 0.096 0.000 0.992 274 G HN 1.519 nan 8.290 nan 0.000 0.549 275 A N -0.403 122.446 122.820 0.048 0.000 2.121 275 A HA 0.261 4.581 4.320 0.000 0.000 0.218 275 A C 1.816 179.403 177.584 0.004 0.000 1.154 275 A CA 2.094 54.147 52.037 0.026 0.000 0.679 275 A CB -0.153 18.855 19.000 0.013 0.000 0.795 275 A HN 0.510 nan 8.150 nan 0.000 0.458 290 G N 0.036 108.446 108.800 -0.650 0.000 3.233 290 G HA2 0.448 4.408 3.960 0.000 0.000 0.234 290 G HA3 0.448 4.408 3.960 0.000 0.000 0.234 290 G C 1.201 175.619 174.900 -0.803 0.000 1.137 290 G CA 1.294 45.453 45.100 -1.568 0.000 0.763 290 G HN 1.036 nan 8.290 nan 0.000 0.549 291 A N 1.527 124.086 122.820 -0.435 0.000 1.902 291 A HA 0.006 4.326 4.320 0.000 0.000 0.217 291 A C 2.067 179.497 177.584 -0.257 0.000 1.181 291 A CA 1.317 53.192 52.037 -0.270 0.000 0.623 291 A CB -0.161 18.741 19.000 -0.164 0.000 0.818 291 A HN 0.337 nan 8.150 nan 0.000 0.443 292 K N 0.025 120.261 120.400 -0.273 0.000 2.417 292 K HA 0.398 4.718 4.320 0.000 0.000 0.196 292 K C 0.485 176.950 176.600 -0.224 0.000 1.023 292 K CA 0.191 56.360 56.287 -0.198 0.000 1.122 292 K CB 0.032 32.449 32.500 -0.139 0.000 0.850 292 K HN 0.409 nan 8.250 nan 0.000 0.521 293 A N 1.808 124.405 122.820 -0.372 0.000 2.565 293 A HA 0.053 4.373 4.320 0.000 0.000 0.237 293 A C 0.320 177.828 177.584 -0.127 0.000 1.053 293 A CA -0.086 51.754 52.037 -0.328 0.000 0.755 293 A CB -0.052 18.625 19.000 -0.537 0.000 0.980 293 A HN 0.272 nan 8.150 nan 0.000 0.506 294 L N 2.155 123.353 121.223 -0.041 0.000 2.467 294 L HA 0.180 4.520 4.340 0.000 0.000 0.270 294 L C 1.504 178.395 176.870 0.034 0.000 1.205 294 L CA -0.147 54.702 54.840 0.014 0.000 0.828 294 L CB 0.244 42.343 42.059 0.066 0.000 1.101 294 L HN 0.949 nan 8.230 nan 0.000 0.479 295 T N -2.243 112.334 114.554 0.038 0.000 2.813 295 T HA 0.043 4.393 4.350 0.000 0.000 0.297 295 T C 1.247 176.005 174.700 0.097 0.000 1.036 295 T CA -0.889 61.240 62.100 0.049 0.000 1.044 295 T CB 0.880 69.766 68.868 0.031 0.000 0.993 295 T HN 0.673 nan 8.240 nan 0.000 0.535 296 c N 0.905 119.561 118.600 0.093 0.000 2.425 296 c HA -0.035 4.535 4.570 0.000 0.000 0.277 296 c C 2.885 177.048 174.090 0.122 0.000 1.280 296 c CA 0.562 56.977 56.329 0.142 0.000 1.744 296 c CB -1.214 41.347 42.510 0.085 0.000 1.989 296 c HN 0.988 nan 8.230 nan 0.000 0.491 297 K N 1.157 121.596 120.400 0.065 0.000 2.032 297 K HA -0.168 4.152 4.320 0.000 0.000 0.209 297 K C 2.242 178.862 176.600 0.033 0.000 1.048 297 K CA 1.818 58.127 56.287 0.035 0.000 0.927 297 K CB -0.339 32.172 32.500 0.018 0.000 0.712 297 K HN 0.508 nan 8.250 nan 0.000 0.441 298 A N 0.461 123.314 122.820 0.055 0.000 1.929 298 A HA -0.173 4.147 4.320 0.000 0.000 0.216 298 A C 2.045 179.683 177.584 0.090 0.000 1.176 298 A CA 1.113 53.180 52.037 0.050 0.000 0.628 298 A CB -0.633 18.396 19.000 0.049 0.000 0.816 298 A HN 0.430 nan 8.150 nan 0.000 0.444 299 Y N 0.866 121.166 120.300 0.001 0.000 2.163 299 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 299 Y C 2.568 178.468 175.900 -0.000 0.000 1.136 299 Y CA 1.031 59.138 58.100 0.012 0.000 1.147 299 Y CB -0.783 37.698 38.460 0.035 0.000 0.987 299 Y HN 0.287 nan 8.280 nan 0.000 0.509 300 A N -0.075 122.648 122.820 -0.161 0.000 1.877 300 A HA -0.219 4.101 4.320 0.000 0.000 0.216 300 A C 2.011 179.419 177.584 -0.294 0.000 1.186 300 A CA 2.047 53.939 52.037 -0.241 0.000 0.620 300 A CB -1.221 17.739 19.000 -0.066 0.000 0.822 300 A HN 0.587 nan 8.150 nan 0.000 0.443 301 D N -0.493 119.800 120.400 -0.178 0.000 2.097 301 D HA -0.047 4.593 4.640 0.000 0.000 0.195 301 D C 2.094 178.272 176.300 -0.204 0.000 0.989 301 D CA 1.716 55.605 54.000 -0.185 0.000 0.827 301 D CB -0.191 40.552 40.800 -0.094 0.000 0.966 301 D HN 0.348 nan 8.370 nan 0.000 0.456 302 A N 0.466 123.208 122.820 -0.130 0.000 1.908 302 A HA -0.073 4.247 4.320 0.000 0.000 0.218 302 A C 2.358 179.854 177.584 -0.147 0.000 1.181 302 A CA 2.357 54.340 52.037 -0.090 0.000 0.627 302 A CB -1.159 17.843 19.000 0.003 0.000 0.818 302 A HN 0.350 nan 8.150 nan 0.000 0.445 303 A N -0.517 122.155 122.820 -0.248 0.000 1.902 303 A HA -0.176 4.144 4.320 0.000 0.000 0.217 303 A C 2.037 179.354 177.584 -0.445 0.000 1.181 303 A CA 1.855 53.737 52.037 -0.258 0.000 0.623 303 A CB -0.511 18.321 19.000 -0.279 0.000 0.818 303 A HN 0.688 nan 8.150 nan 0.000 0.443 304 E N -0.864 118.798 120.200 -0.897 0.000 2.106 304 E HA -0.205 4.145 4.350 0.000 0.000 0.192 304 E C 2.067 178.459 176.600 -0.346 0.000 0.984 304 E CA 1.028 56.764 56.400 -1.106 0.000 0.806 304 E CB -0.074 28.946 29.700 -1.133 0.000 0.750 304 E HN 0.521 nan 8.360 nan 0.000 0.458 305 Q N 0.751 120.409 119.800 -0.237 0.000 2.084 305 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 305 Q C 2.022 177.991 176.000 -0.053 0.000 0.978 305 Q CA 1.217 56.956 55.803 -0.106 0.000 0.844 305 Q CB -0.159 28.527 28.738 -0.087 0.000 0.898 305 Q HN 0.289 nan 8.270 nan 0.000 0.426 306 K N -0.299 120.074 120.400 -0.046 0.000 2.057 306 K HA -0.113 4.207 4.320 0.000 0.000 0.207 306 K C 2.037 178.650 176.600 0.021 0.000 1.049 306 K CA 0.915 57.198 56.287 -0.007 0.000 0.931 306 K CB -0.302 32.206 32.500 0.013 0.000 0.714 306 K HN 0.094 nan 8.250 nan 0.000 0.440 307 F N 2.779 122.672 119.950 -0.094 0.000 2.134 307 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 307 F C 1.755 177.519 175.800 -0.059 0.000 1.097 307 F CA 1.647 59.611 58.000 -0.061 0.000 1.264 307 F CB -0.066 38.979 39.000 0.075 0.000 1.001 307 F HN 0.028 nan 8.300 nan 0.000 0.479 308 D N -0.075 120.408 120.400 0.139 0.000 2.117 308 D HA -0.128 4.512 4.640 0.000 0.000 0.197 308 D C 2.476 178.748 176.300 -0.047 0.000 0.987 308 D CA 1.461 55.491 54.000 0.050 0.000 0.829 308 D CB -1.078 39.751 40.800 0.049 0.000 0.961 308 D HN 0.428 nan 8.370 nan 0.000 0.460 309 G N 0.469 109.238 108.800 -0.051 0.000 2.421 309 G HA2 -0.325 3.635 3.960 0.000 0.000 0.216 309 G HA3 -0.325 3.635 3.960 0.000 0.000 0.216 309 G C 1.490 176.329 174.900 -0.101 0.000 1.171 309 G CA 0.806 45.869 45.100 -0.063 0.000 0.775 309 G HN 0.300 nan 8.290 nan 0.000 0.543 310 Q N -0.363 119.345 119.800 -0.154 0.000 2.096 310 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 310 Q C 2.607 178.457 176.000 -0.250 0.000 0.982 310 Q CA 1.064 56.737 55.803 -0.215 0.000 0.850 310 Q CB -0.210 28.347 28.738 -0.303 0.000 0.901 310 Q HN 0.518 nan 8.270 nan 0.000 0.422 311 L N -0.169 120.869 121.223 -0.309 0.000 2.017 311 L HA -0.205 4.135 4.340 0.000 0.000 0.208 311 L C 2.539 179.333 176.870 -0.128 0.000 1.073 311 L CA 1.138 55.833 54.840 -0.242 0.000 0.745 311 L CB -0.574 41.365 42.059 -0.200 0.000 0.894 311 L HN 0.301 nan 8.230 nan 0.000 0.432 312 A N -0.038 122.725 122.820 -0.096 0.000 1.902 312 A HA -0.238 4.082 4.320 0.000 0.000 0.217 312 A C 2.299 179.848 177.584 -0.058 0.000 1.181 312 A CA 1.830 53.831 52.037 -0.060 0.000 0.623 312 A CB -0.361 18.613 19.000 -0.045 0.000 0.818 312 A HN 0.317 nan 8.150 nan 0.000 0.443 313 K N -0.603 119.755 120.400 -0.069 0.000 2.097 313 K HA -0.155 4.165 4.320 0.000 0.000 0.205 313 K C 2.121 178.688 176.600 -0.055 0.000 1.050 313 K CA 1.450 57.704 56.287 -0.056 0.000 0.938 313 K CB -0.116 32.349 32.500 -0.057 0.000 0.718 313 K HN 0.707 nan 8.250 nan 0.000 0.442 314 E N 0.325 120.480 120.200 -0.075 0.000 2.051 314 E HA -0.180 4.170 4.350 0.000 0.000 0.192 314 E C 1.590 178.163 176.600 -0.045 0.000 0.991 314 E CA 1.629 57.990 56.400 -0.064 0.000 0.799 314 E CB 0.093 29.739 29.700 -0.090 0.000 0.748 314 E HN 0.168 nan 8.360 nan 0.000 0.449 315 T N 0.460 114.986 114.554 -0.047 0.000 2.720 315 T HA -0.167 4.183 4.350 0.000 0.000 0.268 315 T C 1.798 176.483 174.700 -0.024 0.000 1.037 315 T CA 1.364 63.444 62.100 -0.032 0.000 1.144 315 T CB -0.294 68.555 68.868 -0.031 0.000 0.864 315 T HN 0.355 nan 8.240 nan 0.000 0.444 316 A N 1.149 123.954 122.820 -0.026 0.000 1.969 316 A HA 0.347 4.667 4.320 0.000 0.000 0.218 316 A C 1.611 179.185 177.584 -0.016 0.000 1.169 316 A CA 1.144 53.170 52.037 -0.019 0.000 0.635 316 A CB -0.951 18.037 19.000 -0.020 0.000 0.810 316 A HN 0.519 nan 8.150 nan 0.000 0.445 317 G N 0.000 108.789 108.800 -0.019 0.000 5.446 317 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 317 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 317 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925