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 2gx0_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSELP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.646 174.600 0.077 0.000 1.055 2 S CA 0.000 58.245 58.200 0.076 0.000 1.107 2 S CB 0.000 63.227 63.200 0.045 0.000 0.593 3 V N 2.029 121.992 119.914 0.082 0.000 2.951 3 V HA 0.390 4.510 4.120 -0.000 0.000 0.255 3 V C 0.155 176.272 176.094 0.039 0.000 1.088 3 V CA 0.587 62.922 62.300 0.058 0.000 1.109 3 V CB -0.242 31.627 31.823 0.076 0.000 0.724 3 V HN 0.561 nan 8.190 nan 0.000 0.471 4 I N 2.886 123.512 120.570 0.094 0.000 2.337 4 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 4 I C 0.121 176.375 176.117 0.228 0.000 1.046 4 I CA -0.041 61.307 61.300 0.079 0.000 1.324 4 I CB 0.661 38.686 38.000 0.041 0.000 1.409 4 I HN 0.177 nan 8.210 nan 0.000 0.494 5 K N 8.083 128.573 120.400 0.150 0.000 2.118 5 K HA 0.410 4.730 4.320 -0.000 0.000 0.254 5 K C -1.704 175.091 176.600 0.325 0.000 0.961 5 K CA -1.992 54.423 56.287 0.213 0.000 0.876 5 K CB 0.927 33.479 32.500 0.087 0.000 1.077 5 K HN 0.097 nan 8.250 nan 0.000 0.440 6 P HA -0.121 nan 4.420 nan 0.000 0.216 6 P C -0.550 176.902 177.300 0.254 0.000 1.150 6 P CA 1.473 64.791 63.100 0.362 0.000 0.843 6 P CB 0.370 32.184 31.700 0.189 0.000 0.787 7 D N -0.532 119.973 120.400 0.174 0.000 2.549 7 D HA 0.365 5.005 4.640 -0.000 0.000 0.251 7 D C -0.054 176.317 176.300 0.118 0.000 1.153 7 D CA -0.065 54.020 54.000 0.142 0.000 0.861 7 D CB 1.573 42.430 40.800 0.094 0.000 1.207 7 D HN -0.000 nan 8.370 nan 0.000 0.543 8 M N 1.070 120.770 119.600 0.167 0.000 2.619 8 M HA 0.380 4.860 4.480 -0.000 0.000 0.297 8 M C -0.181 176.218 176.300 0.166 0.000 1.229 8 M CA -0.836 54.538 55.300 0.123 0.000 0.860 8 M CB 3.136 35.796 32.600 0.100 0.000 1.741 8 M HN -0.120 nan 8.290 nan 0.000 0.462 9 K N 1.089 121.537 120.400 0.080 0.000 2.132 9 K HA 0.825 5.145 4.320 -0.000 0.000 0.241 9 K C -1.113 175.569 176.600 0.137 0.000 1.000 9 K CA -0.669 55.662 56.287 0.073 0.000 0.911 9 K CB 1.643 34.145 32.500 0.004 0.000 1.093 9 K HN 0.519 nan 8.250 nan 0.000 0.460 10 I N 0.974 121.573 120.570 0.047 0.000 2.619 10 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 10 I C -0.908 175.127 176.117 -0.136 0.000 1.100 10 I CA -0.736 60.539 61.300 -0.042 0.000 1.043 10 I CB 2.263 40.216 38.000 -0.078 0.000 1.239 10 I HN 0.444 nan 8.210 nan 0.000 0.420 11 K N 6.886 127.154 120.400 -0.220 0.000 2.482 11 K HA 0.802 5.122 4.320 -0.000 0.000 0.251 11 K C -1.975 174.505 176.600 -0.199 0.000 0.936 11 K CA -0.561 55.637 56.287 -0.148 0.000 0.791 11 K CB 2.263 34.722 32.500 -0.069 0.000 1.213 11 K HN 0.542 nan 8.250 nan 0.000 0.428 12 L N 0.099 121.267 121.223 -0.092 0.000 2.540 12 L HA 0.696 5.036 4.340 -0.000 0.000 0.256 12 L C -1.582 175.347 176.870 0.097 0.000 1.001 12 L CA -0.829 54.031 54.840 0.033 0.000 0.843 12 L CB 2.078 44.216 42.059 0.132 0.000 1.436 12 L HN 0.669 nan 8.230 nan 0.000 0.410 13 R N 2.276 122.868 120.500 0.153 0.000 2.533 13 R HA 0.746 5.086 4.340 -0.000 0.000 0.288 13 R C -1.821 174.582 176.300 0.173 0.000 1.039 13 R CA -0.665 55.519 56.100 0.139 0.000 0.909 13 R CB 1.825 32.174 30.300 0.083 0.000 1.195 13 R HN 1.004 nan 8.270 nan 0.000 0.438 14 M N 3.667 123.394 119.600 0.211 0.000 2.311 14 M HA 0.424 4.904 4.480 -0.000 0.000 0.325 14 M C -1.387 174.927 176.300 0.023 0.000 1.061 14 M CA -0.321 55.082 55.300 0.171 0.000 0.957 14 M CB 1.873 34.675 32.600 0.337 0.000 1.646 14 M HN 0.662 nan 8.290 nan 0.000 0.434 15 E N 2.888 123.045 120.200 -0.073 0.000 2.222 15 E HA 0.767 5.117 4.350 -0.000 0.000 0.267 15 E C -0.630 175.792 176.600 -0.296 0.000 0.884 15 E CA -0.676 55.609 56.400 -0.192 0.000 0.764 15 E CB 2.497 32.136 29.700 -0.101 0.000 1.169 15 E HN 0.965 nan 8.360 nan 0.000 0.413 16 G N 0.840 109.286 108.800 -0.590 0.000 2.490 16 G HA2 0.725 4.684 3.960 -0.000 0.000 0.308 16 G HA3 0.725 4.684 3.960 -0.000 0.000 0.308 16 G C -1.781 172.885 174.900 -0.390 0.000 1.286 16 G CA -0.074 44.749 45.100 -0.461 0.000 0.825 16 G HN 0.607 nan 8.290 nan 0.000 0.479 17 A N -1.554 121.319 122.820 0.089 0.000 2.604 17 A HA 0.775 5.095 4.320 -0.000 0.000 0.295 17 A C -1.760 176.052 177.584 0.379 0.000 1.067 17 A CA -0.433 51.795 52.037 0.319 0.000 0.683 17 A CB 1.792 20.877 19.000 0.141 0.000 1.281 17 A HN 1.671 nan 8.150 nan 0.000 0.407 18 V N 2.273 122.362 119.914 0.292 0.000 2.569 18 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 18 V C -0.155 176.053 176.094 0.190 0.000 1.044 18 V CA -0.531 61.828 62.300 0.099 0.000 0.874 18 V CB 1.426 32.962 31.823 -0.478 0.000 1.002 18 V HN 1.035 nan 8.190 nan 0.000 0.424 19 N N 3.742 122.558 118.700 0.193 0.000 2.725 19 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 19 N C 1.144 176.767 175.510 0.187 0.000 1.103 19 N CA 1.963 55.135 53.050 0.204 0.000 0.707 19 N CB -1.129 37.504 38.487 0.243 0.000 1.043 19 N HN 1.599 nan 8.380 nan 0.000 0.553 20 G N -2.139 106.718 108.800 0.095 0.000 2.176 20 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.253 20 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.253 20 G C -0.249 174.551 174.900 -0.167 0.000 0.979 20 G CA 0.494 45.563 45.100 -0.051 0.000 0.641 20 G HN 0.703 nan 8.290 nan 0.000 0.530 21 H N 2.011 121.166 119.070 0.141 0.000 2.597 21 H HA 0.483 5.038 4.556 -0.000 0.000 0.303 21 H C -1.994 173.495 175.328 0.268 0.000 1.057 21 H CA -1.226 54.928 56.048 0.177 0.000 1.261 21 H CB 1.622 31.491 29.762 0.178 0.000 1.397 21 H HN 0.204 nan 8.280 nan 0.000 0.461 22 P HA 0.103 nan 4.420 nan 0.000 0.272 22 P C -0.824 176.696 177.300 0.366 0.000 1.223 22 P CA -0.120 63.117 63.100 0.229 0.000 0.784 22 P CB 0.949 32.708 31.700 0.098 0.000 0.923 23 F N -1.281 118.761 119.950 0.153 0.000 2.713 23 F HA 0.804 5.331 4.527 -0.000 0.000 0.311 23 F C -2.108 173.771 175.800 0.132 0.000 1.141 23 F CA -1.376 56.715 58.000 0.152 0.000 0.939 23 F CB 0.885 40.008 39.000 0.205 0.000 1.325 23 F HN 0.514 nan 8.300 nan 0.000 0.453 24 A N 1.988 124.926 122.820 0.197 0.000 2.520 24 A HA 0.861 5.181 4.320 -0.000 0.000 0.298 24 A C -1.729 176.005 177.584 0.250 0.000 1.051 24 A CA -0.706 51.388 52.037 0.095 0.000 0.690 24 A CB 1.409 20.440 19.000 0.052 0.000 1.281 24 A HN 0.843 nan 8.150 nan 0.000 0.402 25 I N 1.170 121.893 120.570 0.254 0.000 2.619 25 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 25 I C -0.483 175.740 176.117 0.177 0.000 1.100 25 I CA -0.326 61.132 61.300 0.263 0.000 1.043 25 I CB 2.513 40.760 38.000 0.413 0.000 1.239 25 I HN 0.738 nan 8.210 nan 0.000 0.420 26 E N 3.004 123.260 120.200 0.093 0.000 2.244 26 E HA 0.767 5.117 4.350 -0.000 0.000 0.266 26 E C -0.571 176.015 176.600 -0.023 0.000 0.914 26 E CA -0.848 55.581 56.400 0.048 0.000 0.794 26 E CB 2.930 32.654 29.700 0.040 0.000 1.210 26 E HN 0.778 nan 8.360 nan 0.000 0.414 27 G N 0.034 108.810 108.800 -0.040 0.000 2.704 27 G HA2 0.571 4.531 3.960 -0.000 0.000 0.293 27 G HA3 0.571 4.531 3.960 -0.000 0.000 0.293 27 G C -1.226 173.630 174.900 -0.073 0.000 1.421 27 G CA -0.646 44.401 45.100 -0.088 0.000 0.870 27 G HN 0.381 nan 8.290 nan 0.000 0.492 28 V N -1.364 118.505 119.914 -0.076 0.000 2.760 28 V HA 1.051 5.171 4.120 -0.000 0.000 0.309 28 V C 0.197 176.246 176.094 -0.076 0.000 1.077 28 V CA 0.102 62.360 62.300 -0.070 0.000 0.910 28 V CB 1.286 33.080 31.823 -0.049 0.000 1.008 28 V HN 1.817 nan 8.190 nan 0.000 0.424 29 G N 2.787 111.541 108.800 -0.078 0.000 2.731 29 G HA2 0.866 4.826 3.960 -0.000 0.000 0.309 29 G HA3 0.866 4.826 3.960 -0.000 0.000 0.309 29 G C -1.402 173.455 174.900 -0.071 0.000 1.273 29 G CA -0.261 44.785 45.100 -0.089 0.000 0.798 29 G HN 1.865 nan 8.290 nan 0.000 0.509 30 L N -3.206 117.952 121.223 -0.108 0.000 2.622 30 L HA 0.993 5.333 4.340 -0.000 0.000 0.258 30 L C -0.282 176.488 176.870 -0.166 0.000 0.996 30 L CA -0.714 54.086 54.840 -0.066 0.000 0.858 30 L CB 1.790 43.830 42.059 -0.033 0.000 1.449 30 L HN 1.516 nan 8.230 nan 0.000 0.411 31 G N 0.603 109.367 108.800 -0.061 0.000 2.576 31 G HA2 0.506 4.465 3.960 -0.000 0.000 0.290 31 G HA3 0.506 4.465 3.960 -0.000 0.000 0.290 31 G C -2.079 172.963 174.900 0.238 0.000 1.442 31 G CA -0.922 44.111 45.100 -0.113 0.000 0.792 31 G HN 0.568 nan 8.290 nan 0.000 0.491 32 K N 1.704 122.250 120.400 0.243 0.000 2.473 32 K HA 0.315 4.635 4.320 -0.000 0.000 0.246 32 K C -1.994 174.808 176.600 0.337 0.000 1.011 32 K CA -1.693 54.763 56.287 0.282 0.000 0.984 32 K CB 2.811 35.428 32.500 0.194 0.000 1.250 32 K HN 0.070 nan 8.250 nan 0.000 0.454 33 P HA -0.187 nan 4.420 nan 0.000 0.216 33 P C 0.466 177.675 177.300 -0.152 0.000 1.154 33 P CA 1.399 64.455 63.100 -0.074 0.000 0.865 33 P CB 0.118 31.552 31.700 -0.444 0.000 0.789 34 F N -0.771 119.274 119.950 0.159 0.000 2.456 34 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 34 F C 2.037 177.924 175.800 0.145 0.000 1.104 34 F CA 0.944 59.027 58.000 0.138 0.000 1.435 34 F CB -0.571 38.492 39.000 0.105 0.000 1.078 34 F HN -0.034 nan 8.300 nan 0.000 0.546 35 E N -0.373 119.999 120.200 0.287 0.000 2.472 35 E HA 0.144 4.494 4.350 -0.000 0.000 0.196 35 E C 1.500 178.232 176.600 0.221 0.000 1.033 35 E CA 0.366 56.898 56.400 0.219 0.000 0.886 35 E CB 0.169 29.966 29.700 0.161 0.000 0.944 35 E HN 0.332 nan 8.360 nan 0.000 0.492 36 G N 2.498 111.441 108.800 0.239 0.000 2.273 36 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.280 36 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.280 36 G C -0.170 174.898 174.900 0.280 0.000 1.047 36 G CA 0.685 45.944 45.100 0.265 0.000 0.869 36 G HN 0.126 nan 8.290 nan 0.000 0.502 37 K N -0.339 120.175 120.400 0.191 0.000 2.375 37 K HA 0.683 5.003 4.320 -0.000 0.000 0.249 37 K C 0.085 176.648 176.600 -0.062 0.000 0.942 37 K CA -0.769 55.558 56.287 0.066 0.000 0.806 37 K CB 1.893 34.375 32.500 -0.029 0.000 1.227 37 K HN 0.569 nan 8.250 nan 0.000 0.430 38 Q N -0.620 119.079 119.800 -0.168 0.000 2.522 38 Q HA 0.615 4.955 4.340 -0.000 0.000 0.285 38 Q C -1.540 174.248 176.000 -0.354 0.000 0.982 38 Q CA -1.080 54.489 55.803 -0.389 0.000 0.805 38 Q CB 2.042 30.314 28.738 -0.776 0.000 1.457 38 Q HN 0.611 nan 8.270 nan 0.000 0.394 39 S N 0.788 116.239 115.700 -0.415 0.000 2.550 39 S HA 0.871 5.341 4.470 -0.000 0.000 0.270 39 S C -0.652 173.765 174.600 -0.304 0.000 1.145 39 S CA -0.771 57.096 58.200 -0.556 0.000 0.852 39 S CB 1.631 64.290 63.200 -0.902 0.000 1.119 39 S HN 0.952 nan 8.310 nan 0.000 0.465 40 M N 0.240 119.712 119.600 -0.213 0.000 2.682 40 M HA 0.678 5.158 4.480 -0.000 0.000 0.272 40 M C -2.388 173.867 176.300 -0.075 0.000 1.232 40 M CA -0.676 54.554 55.300 -0.118 0.000 0.849 40 M CB 1.998 34.549 32.600 -0.082 0.000 1.695 40 M HN 0.423 nan 8.290 nan 0.000 0.481 41 D N 2.496 122.852 120.400 -0.072 0.000 2.391 41 D HA 0.687 5.327 4.640 -0.000 0.000 0.245 41 D C -1.340 174.909 176.300 -0.084 0.000 1.069 41 D CA -0.175 53.790 54.000 -0.059 0.000 0.831 41 D CB 2.596 43.369 40.800 -0.045 0.000 1.204 41 D HN 0.544 nan 8.370 nan 0.000 0.503 42 L N 1.874 123.042 121.223 -0.090 0.000 2.346 42 L HA 0.469 4.809 4.340 -0.000 0.000 0.276 42 L C 0.126 176.977 176.870 -0.032 0.000 1.006 42 L CA -0.678 54.093 54.840 -0.115 0.000 0.817 42 L CB 1.812 43.746 42.059 -0.208 0.000 1.272 42 L HN -0.020 nan 8.230 nan 0.000 0.421 43 K N 2.187 122.586 120.400 -0.002 0.000 2.397 43 K HA 0.495 4.815 4.320 -0.000 0.000 0.253 43 K C -1.182 175.474 176.600 0.093 0.000 0.932 43 K CA -0.813 55.497 56.287 0.039 0.000 0.795 43 K CB 2.775 35.287 32.500 0.020 0.000 1.159 43 K HN 0.203 nan 8.250 nan 0.000 0.424 44 V N 4.806 124.794 119.914 0.125 0.000 2.439 44 V HA 0.015 4.135 4.120 -0.000 0.000 0.271 44 V C 1.026 177.193 176.094 0.122 0.000 1.040 44 V CA 0.193 62.590 62.300 0.163 0.000 1.002 44 V CB 0.691 32.609 31.823 0.159 0.000 1.000 44 V HN 0.685 nan 8.190 nan 0.000 0.477 45 K N 3.112 123.591 120.400 0.131 0.000 2.242 45 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 45 K C 0.442 177.103 176.600 0.101 0.000 1.050 45 K CA 0.649 56.994 56.287 0.097 0.000 0.981 45 K CB 0.582 33.132 32.500 0.084 0.000 0.795 45 K HN 0.718 nan 8.250 nan 0.000 0.477 46 E N -1.555 118.728 120.200 0.138 0.000 2.383 46 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 46 E C -0.252 176.469 176.600 0.201 0.000 0.918 46 E CA -0.200 56.283 56.400 0.137 0.000 0.764 46 E CB 2.109 31.875 29.700 0.111 0.000 1.252 46 E HN 0.161 nan 8.360 nan 0.000 0.449 47 G N 1.223 110.128 108.800 0.175 0.000 2.159 47 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 47 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 47 G C 0.479 175.459 174.900 0.133 0.000 0.977 47 G CA -0.097 45.126 45.100 0.206 0.000 0.652 47 G HN 0.740 nan 8.290 nan 0.000 0.531 48 G N 0.467 109.324 108.800 0.095 0.000 2.503 48 G HA2 0.628 4.588 3.960 -0.000 0.000 0.257 48 G HA3 0.628 4.588 3.960 -0.000 0.000 0.257 48 G C -1.113 173.801 174.900 0.022 0.000 1.214 48 G CA -0.220 44.904 45.100 0.040 0.000 0.839 48 G HN 0.388 nan 8.290 nan 0.000 0.559 49 P HA 0.221 nan 4.420 nan 0.000 0.281 49 P C -0.002 177.229 177.300 -0.115 0.000 1.252 49 P CA -0.446 62.631 63.100 -0.038 0.000 0.778 49 P CB 1.219 32.902 31.700 -0.029 0.000 0.895 50 L N 6.017 127.111 121.223 -0.215 0.000 2.660 50 L HA -0.008 4.332 4.340 -0.000 0.000 0.272 50 L C -0.769 175.794 176.870 -0.511 0.000 1.194 50 L CA -0.887 53.638 54.840 -0.525 0.000 0.945 50 L CB -0.095 41.418 42.059 -0.910 0.000 1.212 50 L HN 0.322 nan 8.230 nan 0.000 0.490 51 P HA -0.015 nan 4.420 nan 0.000 0.253 51 P C -0.494 176.715 177.300 -0.152 0.000 1.281 51 P CA 0.369 63.351 63.100 -0.197 0.000 0.792 51 P CB -0.160 31.482 31.700 -0.095 0.000 1.193 52 F N -2.195 117.605 119.950 -0.251 0.000 2.613 52 F HA 0.792 5.319 4.527 0.000 0.000 0.314 52 F C -0.472 175.116 175.800 -0.353 0.000 1.075 52 F CA -2.420 55.391 58.000 -0.315 0.000 0.945 52 F CB 0.452 39.230 39.000 -0.369 0.000 1.310 52 F HN -0.210 nan 8.300 nan 0.000 0.467 53 A N 1.596 124.330 122.820 -0.143 0.000 2.545 53 A HA 0.052 4.372 4.320 -0.000 0.000 0.253 53 A C 0.405 177.897 177.584 -0.154 0.000 1.074 53 A CA -0.062 51.832 52.037 -0.237 0.000 0.760 53 A CB -0.840 18.031 19.000 -0.215 0.000 1.005 53 A HN 0.999 nan 8.150 nan 0.000 0.506 54 Y N 1.759 121.773 120.300 -0.477 0.000 2.333 54 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 54 Y C 1.620 177.496 175.900 -0.040 0.000 1.144 54 Y CA 2.304 60.218 58.100 -0.310 0.000 1.228 54 Y CB 0.173 38.349 38.460 -0.474 0.000 0.985 54 Y HN 0.801 nan 8.280 nan 0.000 0.542 55 D N 0.423 120.879 120.400 0.093 0.000 2.190 55 D HA -0.225 4.415 4.640 -0.000 0.000 0.200 55 D C 2.107 178.669 176.300 0.436 0.000 0.992 55 D CA 1.811 55.929 54.000 0.197 0.000 0.854 55 D CB -0.492 40.215 40.800 -0.154 0.000 0.936 55 D HN 0.685 nan 8.370 nan 0.000 0.462 56 I N -2.220 118.518 120.570 0.279 0.000 2.756 56 I HA -0.130 4.040 4.170 -0.000 0.000 0.262 56 I C 1.764 178.073 176.117 0.321 0.000 1.225 56 I CA 0.899 62.481 61.300 0.471 0.000 1.472 56 I CB -0.243 37.915 38.000 0.264 0.000 1.094 56 I HN -0.084 nan 8.210 nan 0.000 0.454 57 L N 1.096 122.312 121.223 -0.011 0.000 2.354 57 L HA 0.008 4.348 4.340 -0.000 0.000 0.212 57 L C 2.863 179.644 176.870 -0.148 0.000 1.091 57 L CA 1.055 55.670 54.840 -0.374 0.000 0.828 57 L CB -0.885 40.778 42.059 -0.660 0.000 0.973 57 L HN 0.371 nan 8.230 nan 0.000 0.461 58 T N -2.361 112.354 114.554 0.269 0.000 2.653 58 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 58 T C 1.829 176.720 174.700 0.319 0.000 1.035 58 T CA 2.149 64.524 62.100 0.458 0.000 1.154 58 T CB -1.123 68.096 68.868 0.585 0.000 0.862 58 T HN 0.455 nan 8.240 nan 0.000 0.441 59 T N -0.674 114.004 114.554 0.206 0.000 3.113 59 T HA 0.139 4.489 4.350 -0.000 0.000 0.263 59 T C 1.803 176.568 174.700 0.108 0.000 1.143 59 T CA 0.576 62.729 62.100 0.089 0.000 1.090 59 T CB -0.550 68.325 68.868 0.011 0.000 0.922 59 T HN 0.329 nan 8.240 nan 0.000 0.521 60 V N -0.303 119.684 119.914 0.123 0.000 2.599 60 V HA 0.247 4.366 4.120 -0.000 0.000 0.245 60 V C 1.287 177.538 176.094 0.261 0.000 1.046 60 V CA 0.344 62.787 62.300 0.239 0.000 1.065 60 V CB -0.617 31.282 31.823 0.127 0.000 0.703 60 V HN 0.446 nan 8.190 nan 0.000 0.464 66 R N 1.780 122.147 120.500 -0.222 0.000 2.339 66 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 66 R C 1.611 177.619 176.300 -0.487 0.000 1.018 66 R CA 1.039 56.745 56.100 -0.658 0.000 1.036 66 R CB -0.416 28.795 30.300 -1.815 0.000 0.899 66 R HN 0.522 nan 8.270 nan 0.000 0.473 67 V N -2.739 117.013 119.914 -0.270 0.000 2.809 67 V HA 0.045 4.165 4.120 -0.000 0.000 0.256 67 V C 0.898 176.791 176.094 -0.335 0.000 1.080 67 V CA 1.022 63.164 62.300 -0.264 0.000 1.102 67 V CB -0.696 30.874 31.823 -0.422 0.000 0.705 67 V HN 0.055 nan 8.190 nan 0.000 0.475 68 F N 2.370 122.285 119.950 -0.059 0.000 2.669 68 F HA 0.725 5.252 4.527 -0.000 0.000 0.353 68 F C 0.706 176.519 175.800 0.022 0.000 1.192 68 F CA 0.327 58.324 58.000 -0.005 0.000 1.317 68 F CB -0.216 38.801 39.000 0.029 0.000 1.652 68 F HN 0.281 nan 8.300 nan 0.000 0.608 69 A N 1.544 124.457 122.820 0.154 0.000 2.437 69 A HA 0.377 4.696 4.320 -0.000 0.000 0.293 69 A C -0.627 177.064 177.584 0.178 0.000 1.038 69 A CA -0.973 51.136 52.037 0.120 0.000 0.708 69 A CB 0.954 19.985 19.000 0.052 0.000 1.251 69 A HN 0.310 nan 8.150 nan 0.000 0.409 70 K N 2.721 123.197 120.400 0.126 0.000 2.336 70 K HA 0.240 4.560 4.320 -0.000 0.000 0.290 70 K C -1.484 175.173 176.600 0.095 0.000 1.067 70 K CA 0.351 56.733 56.287 0.159 0.000 0.962 70 K CB -0.063 32.535 32.500 0.162 0.000 1.008 70 K HN 0.620 nan 8.250 nan 0.000 0.467 71 Y N 4.974 125.330 120.300 0.094 0.000 2.328 71 Y HA 0.264 4.814 4.550 -0.000 0.000 0.337 71 Y C -1.780 174.170 175.900 0.084 0.000 1.008 71 Y CA -2.097 56.046 58.100 0.072 0.000 1.129 71 Y CB 1.191 39.679 38.460 0.046 0.000 1.185 71 Y HN 0.627 nan 8.280 nan 0.000 0.476 72 P HA 0.084 nan 4.420 nan 0.000 0.272 72 P C 0.174 177.562 177.300 0.146 0.000 1.230 72 P CA -0.153 63.031 63.100 0.140 0.000 0.788 72 P CB 0.810 32.571 31.700 0.101 0.000 0.949 73 E N 0.952 121.217 120.200 0.110 0.000 2.268 73 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 73 E C 1.015 177.655 176.600 0.067 0.000 0.995 73 E CA 0.753 57.205 56.400 0.087 0.000 0.836 73 E CB -0.256 29.484 29.700 0.066 0.000 0.763 73 E HN 0.476 nan 8.360 nan 0.000 0.491 74 N N 0.906 119.647 118.700 0.068 0.000 2.370 74 N HA -0.006 4.734 4.740 -0.000 0.000 0.198 74 N C 0.040 175.578 175.510 0.047 0.000 1.156 74 N CA 0.261 53.343 53.050 0.053 0.000 0.839 74 N CB 0.184 38.703 38.487 0.054 0.000 0.989 74 N HN 0.096 nan 8.380 nan 0.000 0.468 75 I N 0.778 121.383 120.570 0.059 0.000 2.466 75 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 75 I C -0.370 175.746 176.117 -0.002 0.000 1.026 75 I CA -1.282 60.033 61.300 0.025 0.000 1.078 75 I CB 2.620 40.648 38.000 0.046 0.000 1.249 75 I HN -0.295 nan 8.210 nan 0.000 0.429 76 V N 4.631 124.496 119.914 -0.083 0.000 2.540 76 V HA -0.053 4.067 4.120 -0.000 0.000 0.297 76 V C 0.307 176.232 176.094 -0.282 0.000 1.024 76 V CA 0.378 62.600 62.300 -0.129 0.000 1.105 76 V CB 0.506 32.270 31.823 -0.099 0.000 0.938 76 V HN 0.657 nan 8.190 nan 0.000 0.482 77 D N 3.613 123.799 120.400 -0.357 0.000 2.456 77 D HA 0.101 4.741 4.640 -0.000 0.000 0.219 77 D C 0.517 176.545 176.300 -0.454 0.000 1.126 77 D CA -0.370 53.230 54.000 -0.667 0.000 0.890 77 D CB 0.602 41.075 40.800 -0.544 0.000 1.025 77 D HN 0.590 nan 8.370 nan 0.000 0.511 78 Y N 3.731 123.621 120.300 -0.684 0.000 2.274 78 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 78 Y C 1.099 176.491 175.900 -0.846 0.000 1.145 78 Y CA 1.692 59.334 58.100 -0.763 0.000 1.203 78 Y CB -0.024 37.840 38.460 -0.995 0.000 0.984 78 Y HN 0.322 nan 8.280 nan 0.000 0.533 79 F N 0.001 119.735 119.950 -0.360 0.000 2.149 79 F HA -0.034 4.493 4.527 -0.000 0.000 0.294 79 F C 2.232 177.941 175.800 -0.152 0.000 1.095 79 F CA 1.314 59.066 58.000 -0.414 0.000 1.276 79 F CB -0.670 38.092 39.000 -0.396 0.000 1.023 79 F HN -0.227 nan 8.300 nan 0.000 0.480 80 K N 0.144 120.560 120.400 0.026 0.000 2.211 80 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 80 K C 1.983 178.628 176.600 0.074 0.000 1.050 80 K CA 1.074 57.418 56.287 0.095 0.000 0.945 80 K CB -0.287 32.196 32.500 -0.027 0.000 0.732 80 K HN 0.398 nan 8.250 nan 0.000 0.451 81 Q N 0.233 119.972 119.800 -0.101 0.000 2.172 81 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 81 Q C 2.169 178.061 176.000 -0.179 0.000 0.964 81 Q CA 1.582 57.300 55.803 -0.141 0.000 0.855 81 Q CB 0.056 28.651 28.738 -0.238 0.000 0.918 81 Q HN 0.342 nan 8.270 nan 0.000 0.444 82 S N -0.331 115.184 115.700 -0.308 0.000 2.442 82 S HA -0.081 4.389 4.470 -0.000 0.000 0.236 82 S C 0.539 174.928 174.600 -0.353 0.000 1.007 82 S CA 0.243 58.200 58.200 -0.405 0.000 0.965 82 S CB -0.265 62.605 63.200 -0.550 0.000 0.773 82 S HN 0.103 nan 8.310 nan 0.000 0.504 83 F N 2.705 122.668 119.950 0.022 0.000 2.380 83 F HA 0.374 4.901 4.527 -0.000 0.000 0.325 83 F C -0.793 175.022 175.800 0.025 0.000 1.136 83 F CA -2.155 55.885 58.000 0.066 0.000 1.171 83 F CB 0.447 39.522 39.000 0.125 0.000 1.230 83 F HN -0.082 nan 8.300 nan 0.000 0.554 84 P HA -0.111 nan 4.420 nan 0.000 0.223 84 P C 0.687 178.121 177.300 0.223 0.000 1.151 84 P CA 1.224 64.500 63.100 0.294 0.000 0.787 84 P CB 0.220 32.012 31.700 0.154 0.000 0.788 85 E N 0.459 120.692 120.200 0.055 0.000 2.070 85 E HA 0.050 4.400 4.350 -0.000 0.000 0.197 85 E C 1.444 177.994 176.600 -0.084 0.000 1.004 85 E CA 1.699 58.090 56.400 -0.015 0.000 0.805 85 E CB -0.873 28.791 29.700 -0.060 0.000 0.744 85 E HN 0.402 nan 8.360 nan 0.000 0.451 86 G N -1.156 107.418 108.800 -0.376 0.000 2.526 86 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.250 86 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.250 86 G C -1.017 173.700 174.900 -0.304 0.000 1.289 86 G CA -0.489 44.211 45.100 -0.667 0.000 0.947 86 G HN 0.408 nan 8.290 nan 0.000 0.517 87 Y N -2.087 118.036 120.300 -0.295 0.000 2.725 87 Y HA 0.868 5.418 4.550 -0.000 0.000 0.333 87 Y C -0.098 175.832 175.900 0.050 0.000 1.242 87 Y CA -0.466 57.584 58.100 -0.084 0.000 1.059 87 Y CB 1.011 39.461 38.460 -0.018 0.000 1.306 87 Y HN 1.938 nan 8.280 nan 0.000 0.454 88 S N 0.941 116.716 115.700 0.126 0.000 2.595 88 S HA 0.824 5.294 4.470 -0.000 0.000 0.281 88 S C -1.591 173.184 174.600 0.292 0.000 1.117 88 S CA -0.649 57.539 58.200 -0.020 0.000 0.873 88 S CB 2.076 65.244 63.200 -0.053 0.000 1.108 88 S HN 1.457 nan 8.310 nan 0.000 0.477 89 W N 0.287 121.626 121.300 0.065 0.000 3.033 89 W HA 0.780 5.439 4.660 -0.000 0.000 0.336 89 W C -1.545 174.930 176.519 -0.073 0.000 1.173 89 W CA -0.794 56.578 57.345 0.045 0.000 1.185 89 W CB 0.867 30.399 29.460 0.119 0.000 1.425 89 W HN 0.740 nan 8.180 nan 0.000 0.536 90 E N 1.874 122.261 120.200 0.312 0.000 2.288 90 E HA 0.626 4.976 4.350 -0.000 0.000 0.268 90 E C -1.167 175.539 176.600 0.176 0.000 0.885 90 E CA -1.096 55.401 56.400 0.163 0.000 0.767 90 E CB 3.454 33.166 29.700 0.019 0.000 1.220 90 E HN 0.388 nan 8.360 nan 0.000 0.427 91 R N 1.067 121.641 120.500 0.124 0.000 2.604 91 R HA 0.384 4.724 4.340 -0.000 0.000 0.270 91 R C -1.687 174.534 176.300 -0.132 0.000 1.052 91 R CA -0.502 55.570 56.100 -0.047 0.000 0.902 91 R CB 1.671 31.911 30.300 -0.100 0.000 1.233 91 R HN 0.674 nan 8.270 nan 0.000 0.455 92 S N 4.039 119.631 115.700 -0.180 0.000 2.478 92 S HA 0.548 5.018 4.470 -0.000 0.000 0.312 92 S C -0.353 174.105 174.600 -0.237 0.000 1.094 92 S CA -0.917 57.175 58.200 -0.179 0.000 1.081 92 S CB 1.391 64.519 63.200 -0.121 0.000 1.007 92 S HN 0.557 nan 8.310 nan 0.000 0.475 93 M N 3.515 122.961 119.600 -0.256 0.000 2.043 93 M HA 0.346 4.826 4.480 -0.000 0.000 0.322 93 M C -0.335 175.874 176.300 -0.151 0.000 0.962 93 M CA -0.208 54.916 55.300 -0.293 0.000 0.927 93 M CB 1.086 33.427 32.600 -0.432 0.000 1.466 93 M HN 0.828 nan 8.290 nan 0.000 0.412 94 N N 2.507 121.123 118.700 -0.139 0.000 2.462 94 N HA 0.306 5.046 4.740 -0.000 0.000 0.242 94 N C -1.552 173.884 175.510 -0.124 0.000 1.010 94 N CA -0.408 52.593 53.050 -0.080 0.000 0.939 94 N CB 0.769 39.224 38.487 -0.053 0.000 1.127 94 N HN 0.422 nan 8.380 nan 0.000 0.509 95 Y N 1.201 121.498 120.300 -0.005 0.000 2.304 95 Y HA 0.042 4.592 4.550 -0.000 0.000 0.327 95 Y C 1.812 177.690 175.900 -0.037 0.000 1.209 95 Y CA -0.325 57.747 58.100 -0.046 0.000 1.299 95 Y CB 0.912 39.404 38.460 0.054 0.000 1.249 95 Y HN 0.593 nan 8.280 nan 0.000 0.519 96 E N -0.053 120.191 120.200 0.073 0.000 2.267 96 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 96 E C 0.334 177.035 176.600 0.167 0.000 0.998 96 E CA 1.571 58.032 56.400 0.102 0.000 0.830 96 E CB -0.176 29.578 29.700 0.090 0.000 0.751 96 E HN 0.765 nan 8.360 nan 0.000 0.491 97 D N -0.477 120.088 120.400 0.274 0.000 2.342 97 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 97 D C 1.265 177.637 176.300 0.119 0.000 1.101 97 D CA 0.376 54.507 54.000 0.219 0.000 0.837 97 D CB 0.485 41.455 40.800 0.284 0.000 0.938 97 D HN 0.349 nan 8.370 nan 0.000 0.508 98 G N -0.655 108.193 108.800 0.081 0.000 2.194 98 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.236 98 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.236 98 G C 0.677 175.497 174.900 -0.133 0.000 0.987 98 G CA -0.132 44.962 45.100 -0.010 0.000 0.635 98 G HN 0.772 nan 8.290 nan 0.000 0.520 99 G N 0.393 109.047 108.800 -0.243 0.000 2.365 99 G HA2 0.515 4.475 3.960 -0.000 0.000 0.249 99 G HA3 0.515 4.475 3.960 -0.000 0.000 0.249 99 G C -0.099 174.504 174.900 -0.494 0.000 1.288 99 G CA 0.033 44.576 45.100 -0.928 0.000 0.887 99 G HN 0.517 nan 8.290 nan 0.000 0.524 100 I N 1.271 121.563 120.570 -0.464 0.000 2.466 100 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 100 I C -0.486 175.561 176.117 -0.117 0.000 1.026 100 I CA -0.860 60.347 61.300 -0.155 0.000 1.078 100 I CB 1.336 39.256 38.000 -0.133 0.000 1.249 100 I HN 0.273 nan 8.210 nan 0.000 0.429 101 C N 5.088 124.370 119.300 -0.029 0.000 2.345 101 C HA 0.506 4.965 4.460 -0.000 0.000 0.323 101 C C 0.214 175.013 174.990 -0.318 0.000 1.276 101 C CA -0.649 58.248 59.018 -0.201 0.000 1.543 101 C CB 0.764 28.436 27.740 -0.113 0.000 2.211 101 C HN 0.632 nan 8.230 nan 0.000 0.493 102 N N 1.896 120.366 118.700 -0.383 0.000 2.392 102 N HA 0.780 5.520 4.740 -0.000 0.000 0.283 102 N C -0.571 174.731 175.510 -0.347 0.000 1.003 102 N CA 0.067 52.945 53.050 -0.287 0.000 0.892 102 N CB 1.861 40.232 38.487 -0.195 0.000 1.193 102 N HN 0.897 nan 8.380 nan 0.000 0.487 103 A N 0.771 123.466 122.820 -0.209 0.000 2.498 103 A HA 0.841 5.161 4.320 -0.000 0.000 0.298 103 A C -0.498 177.013 177.584 -0.121 0.000 1.075 103 A CA -0.624 51.334 52.037 -0.131 0.000 0.714 103 A CB 1.206 20.225 19.000 0.033 0.000 1.299 103 A HN 0.581 nan 8.150 nan 0.000 0.407 104 T N -1.122 113.249 114.554 -0.306 0.000 2.903 104 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 104 T C -0.931 173.280 174.700 -0.814 0.000 1.093 104 T CA -0.729 61.062 62.100 -0.516 0.000 1.002 104 T CB 1.627 70.323 68.868 -0.287 0.000 1.127 104 T HN 0.766 nan 8.240 nan 0.000 0.488 105 N N 0.738 118.742 118.700 -1.161 0.000 2.454 105 N HA 0.350 5.090 4.740 -0.000 0.000 0.291 105 N C -2.156 172.949 175.510 -0.673 0.000 1.079 105 N CA -0.485 51.963 53.050 -1.004 0.000 0.893 105 N CB 1.806 39.381 38.487 -1.520 0.000 1.512 105 N HN 0.780 nan 8.380 nan 0.000 0.497 106 D N 4.094 124.279 120.400 -0.358 0.000 2.373 106 D HA 0.345 4.984 4.640 -0.000 0.000 0.227 106 D C -0.678 175.539 176.300 -0.139 0.000 1.091 106 D CA -0.268 53.599 54.000 -0.222 0.000 0.840 106 D CB 0.766 41.493 40.800 -0.121 0.000 1.060 106 D HN 0.378 nan 8.370 nan 0.000 0.502 107 I N 3.825 124.284 120.570 -0.186 0.000 2.339 107 I HA 0.310 4.479 4.170 -0.000 0.000 0.290 107 I C 0.573 176.786 176.117 0.160 0.000 0.994 107 I CA -0.529 60.773 61.300 0.004 0.000 1.191 107 I CB 1.542 39.445 38.000 -0.161 0.000 1.343 107 I HN 0.376 nan 8.210 nan 0.000 0.458 108 T N 3.696 118.423 114.554 0.289 0.000 2.927 108 T HA 0.747 5.097 4.350 -0.000 0.000 0.286 108 T C -0.823 174.119 174.700 0.404 0.000 1.040 108 T CA -0.869 61.410 62.100 0.297 0.000 1.010 108 T CB 2.274 71.240 68.868 0.163 0.000 1.177 108 T HN 0.290 nan 8.240 nan 0.000 0.546 109 L N 1.303 122.714 121.223 0.313 0.000 2.381 109 L HA 0.669 5.009 4.340 -0.000 0.000 0.274 109 L C -1.580 175.322 176.870 0.054 0.000 0.988 109 L CA -0.339 54.590 54.840 0.149 0.000 0.824 109 L CB 1.806 43.957 42.059 0.153 0.000 1.263 109 L HN 0.843 nan 8.230 nan 0.000 0.410 110 D N 4.163 124.555 120.400 -0.014 0.000 2.432 110 D HA 0.586 5.226 4.640 -0.000 0.000 0.265 110 D C 0.704 176.972 176.300 -0.054 0.000 1.160 110 D CA 0.923 54.915 54.000 -0.014 0.000 0.911 110 D CB 0.700 41.500 40.800 0.001 0.000 1.052 110 D HN 0.898 nan 8.370 nan 0.000 0.508 111 G N 4.209 112.976 108.800 -0.055 0.000 2.609 111 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.288 111 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.288 111 G C 0.604 175.429 174.900 -0.125 0.000 1.211 111 G CA 0.468 45.529 45.100 -0.066 0.000 0.963 111 G HN 0.554 nan 8.290 nan 0.000 0.541 112 D N 0.289 120.610 120.400 -0.131 0.000 2.395 112 D HA 0.313 4.953 4.640 -0.000 0.000 0.213 112 D C 0.572 176.723 176.300 -0.249 0.000 1.110 112 D CA 0.650 54.542 54.000 -0.180 0.000 0.835 112 D CB -0.226 40.519 40.800 -0.092 0.000 0.965 112 D HN 0.658 nan 8.370 nan 0.000 0.505 113 C N 1.237 120.402 119.300 -0.225 0.000 2.351 113 C HA 0.549 5.008 4.460 -0.000 0.000 0.326 113 C C -0.729 174.139 174.990 -0.203 0.000 1.272 113 C CA -0.688 58.223 59.018 -0.179 0.000 1.650 113 C CB -0.617 27.078 27.740 -0.074 0.000 2.257 113 C HN 0.208 nan 8.230 nan 0.000 0.505 114 Y N 5.747 126.044 120.300 -0.004 0.000 2.304 114 Y HA 0.554 5.104 4.550 -0.000 0.000 0.328 114 Y C 0.735 176.631 175.900 -0.007 0.000 1.123 114 Y CA -0.537 57.594 58.100 0.053 0.000 1.218 114 Y CB 0.601 39.173 38.460 0.187 0.000 1.207 114 Y HN 0.386 nan 8.280 nan 0.000 0.495 115 I N 4.411 125.142 120.570 0.269 0.000 2.378 115 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 115 I C -0.972 175.371 176.117 0.376 0.000 0.992 115 I CA -1.368 60.032 61.300 0.167 0.000 1.154 115 I CB 0.871 38.946 38.000 0.125 0.000 1.315 115 I HN 0.450 nan 8.210 nan 0.000 0.448 116 Y N 3.415 123.783 120.300 0.113 0.000 2.352 116 Y HA 0.418 4.968 4.550 -0.000 0.000 0.339 116 Y C 0.507 176.427 175.900 0.034 0.000 0.992 116 Y CA -1.689 56.453 58.100 0.070 0.000 1.100 116 Y CB 1.324 39.854 38.460 0.116 0.000 1.192 116 Y HN 0.520 nan 8.280 nan 0.000 0.458 117 E N 4.526 124.804 120.200 0.130 0.000 2.149 117 E HA 0.511 4.861 4.350 -0.000 0.000 0.255 117 E C -1.426 175.157 176.600 -0.028 0.000 0.888 117 E CA -0.216 56.212 56.400 0.046 0.000 0.742 117 E CB 0.538 30.241 29.700 0.005 0.000 1.164 117 E HN 0.656 nan 8.360 nan 0.000 0.422 118 I N 3.281 123.857 120.570 0.010 0.000 2.493 118 I HA 0.466 4.636 4.170 -0.000 0.000 0.298 118 I C -0.158 175.933 176.117 -0.043 0.000 0.998 118 I CA -1.006 60.264 61.300 -0.050 0.000 1.137 118 I CB 1.771 39.792 38.000 0.036 0.000 1.310 118 I HN 0.331 nan 8.210 nan 0.000 0.445 119 R N 5.056 125.506 120.500 -0.083 0.000 2.621 119 R HA 0.606 4.945 4.340 -0.000 0.000 0.292 119 R C -2.032 174.276 176.300 0.013 0.000 0.969 119 R CA -0.560 55.507 56.100 -0.055 0.000 0.887 119 R CB 1.276 31.522 30.300 -0.090 0.000 1.180 119 R HN 0.483 nan 8.270 nan 0.000 0.450 120 F N 3.297 123.173 119.950 -0.124 0.000 2.557 120 F HA 0.502 5.030 4.527 0.000 0.000 0.316 120 F C -1.512 174.268 175.800 -0.035 0.000 1.141 120 F CA -0.569 57.394 58.000 -0.060 0.000 0.922 120 F CB 2.014 41.016 39.000 0.003 0.000 1.194 120 F HN 0.532 nan 8.300 nan 0.000 0.443 121 D N 4.621 124.808 120.400 -0.355 0.000 2.602 121 D HA 0.381 5.020 4.640 -0.000 0.000 0.245 121 D C -0.655 175.492 176.300 -0.255 0.000 1.325 121 D CA -0.379 53.524 54.000 -0.162 0.000 0.952 121 D CB 2.112 42.846 40.800 -0.110 0.000 1.317 121 D HN 0.775 nan 8.370 nan 0.000 0.577 122 G N 0.521 109.301 108.800 -0.034 0.000 2.452 122 G HA2 0.657 4.617 3.960 -0.000 0.000 0.324 122 G HA3 0.657 4.617 3.960 -0.000 0.000 0.324 122 G C -0.158 174.803 174.900 0.102 0.000 1.214 122 G CA -0.588 44.558 45.100 0.077 0.000 0.947 122 G HN 0.328 nan 8.290 nan 0.000 0.478 123 V N -0.626 119.273 119.914 -0.025 0.000 3.181 123 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 123 V C 0.423 176.404 176.094 -0.188 0.000 1.214 123 V CA -1.071 61.206 62.300 -0.039 0.000 1.053 123 V CB 1.296 33.090 31.823 -0.048 0.000 1.069 123 V HN 0.974 nan 8.190 nan 0.000 0.441 124 N N -0.801 117.846 118.700 -0.088 0.000 2.741 124 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 124 N C -0.958 174.469 175.510 -0.139 0.000 1.115 124 N CA 0.737 53.723 53.050 -0.108 0.000 0.724 124 N CB -1.133 37.276 38.487 -0.130 0.000 1.090 124 N HN 0.625 nan 8.380 nan 0.000 0.558 125 F N 1.229 121.183 119.950 0.007 0.000 2.445 125 F HA 0.279 4.807 4.527 0.000 0.000 0.359 125 F C -1.574 174.224 175.800 -0.003 0.000 1.101 125 F CA -1.887 56.108 58.000 -0.008 0.000 1.177 125 F CB 0.415 39.387 39.000 -0.048 0.000 1.110 125 F HN -0.156 nan 8.300 nan 0.000 0.522 126 P HA 0.048 nan 4.420 nan 0.000 0.268 126 P C 0.149 177.495 177.300 0.076 0.000 1.204 126 P CA 0.140 63.297 63.100 0.095 0.000 0.768 126 P CB 0.944 32.687 31.700 0.072 0.000 0.842 127 A N 3.959 126.810 122.820 0.052 0.000 1.978 127 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 127 A C 1.541 179.126 177.584 0.002 0.000 1.170 127 A CA 2.137 54.191 52.037 0.028 0.000 0.636 127 A CB -1.125 17.890 19.000 0.024 0.000 0.810 127 A HN 0.717 nan 8.150 nan 0.000 0.448 128 N N -0.286 118.414 118.700 -0.000 0.000 2.280 128 N HA 0.225 4.964 4.740 -0.000 0.000 0.192 128 N C 0.738 176.223 175.510 -0.042 0.000 1.109 128 N CA 0.547 53.585 53.050 -0.020 0.000 0.855 128 N CB -0.683 37.797 38.487 -0.012 0.000 0.974 128 N HN 0.289 nan 8.380 nan 0.000 0.482 129 G N 0.998 109.774 108.800 -0.039 0.000 2.634 129 G HA2 0.230 4.190 3.960 -0.000 0.000 0.255 129 G HA3 0.230 4.190 3.960 -0.000 0.000 0.255 129 G C -1.299 173.491 174.900 -0.183 0.000 1.205 129 G CA -1.126 43.918 45.100 -0.093 0.000 0.884 129 G HN 0.034 nan 8.290 nan 0.000 0.549 130 P HA -0.084 nan 4.420 nan 0.000 0.220 130 P C 1.808 178.909 177.300 -0.331 0.000 1.148 130 P CA 0.581 63.458 63.100 -0.371 0.000 0.803 130 P CB 0.196 31.543 31.700 -0.588 0.000 0.782 131 V N 0.097 119.800 119.914 -0.352 0.000 2.255 131 V HA -0.170 3.950 4.120 -0.000 0.000 0.243 131 V C 2.643 178.581 176.094 -0.261 0.000 1.038 131 V CA 1.691 63.769 62.300 -0.370 0.000 1.008 131 V CB -1.080 30.317 31.823 -0.710 0.000 0.645 131 V HN 0.008 nan 8.190 nan 0.000 0.449 132 M N -0.475 119.011 119.600 -0.190 0.000 2.394 132 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 132 M C 1.919 178.159 176.300 -0.099 0.000 1.073 132 M CA 1.289 56.528 55.300 -0.102 0.000 1.111 132 M CB -1.121 31.456 32.600 -0.039 0.000 1.401 132 M HN 0.409 nan 8.290 nan 0.000 0.448 133 Q N 0.272 120.001 119.800 -0.117 0.000 2.360 133 Q HA 0.069 4.409 4.340 -0.000 0.000 0.202 133 Q C -0.312 175.616 176.000 -0.119 0.000 0.915 133 Q CA -0.143 55.598 55.803 -0.104 0.000 0.943 133 Q CB 0.284 28.966 28.738 -0.094 0.000 1.064 133 Q HN 0.382 nan 8.270 nan 0.000 0.511 134 K N 0.582 120.890 120.400 -0.154 0.000 3.419 134 K HA -0.223 4.096 4.320 -0.000 0.000 0.272 134 K C -0.015 176.500 176.600 -0.141 0.000 0.973 134 K CA 0.388 56.572 56.287 -0.171 0.000 0.749 134 K CB -0.812 31.587 32.500 -0.170 0.000 1.403 134 K HN 0.226 nan 8.250 nan 0.000 0.456 135 R N 0.248 120.655 120.500 -0.155 0.000 2.507 135 R HA 0.017 4.357 4.340 -0.000 0.000 0.298 135 R C 0.425 176.643 176.300 -0.136 0.000 0.999 135 R CA 0.389 56.411 56.100 -0.130 0.000 1.082 135 R CB 0.632 30.853 30.300 -0.132 0.000 1.246 135 R HN 0.430 nan 8.270 nan 0.000 0.553 136 T N -3.040 111.421 114.554 -0.155 0.000 2.909 136 T HA 0.275 4.624 4.350 -0.000 0.000 0.289 136 T C 1.192 175.826 174.700 -0.111 0.000 1.005 136 T CA -0.739 61.271 62.100 -0.151 0.000 1.084 136 T CB 2.111 70.863 68.868 -0.194 0.000 0.975 136 T HN -0.225 nan 8.240 nan 0.000 0.509 137 V N 1.840 121.699 119.914 -0.093 0.000 2.627 137 V HA 0.333 4.452 4.120 -0.000 0.000 0.239 137 V C 0.670 176.758 176.094 -0.010 0.000 1.077 137 V CA 1.122 63.401 62.300 -0.035 0.000 1.103 137 V CB -0.580 31.228 31.823 -0.025 0.000 0.802 137 V HN 1.165 nan 8.190 nan 0.000 0.482 138 K N -1.872 118.509 120.400 -0.032 0.000 2.711 138 K HA 0.219 4.539 4.320 -0.000 0.000 0.294 138 K C -2.169 174.451 176.600 0.034 0.000 1.037 138 K CA -0.853 55.454 56.287 0.034 0.000 0.858 138 K CB 0.616 33.204 32.500 0.147 0.000 1.521 138 K HN 0.018 nan 8.250 nan 0.000 0.386 139 W N 1.775 123.187 121.300 0.186 0.000 2.315 139 W HA 0.272 4.932 4.660 -0.000 0.000 0.316 139 W C 0.367 176.986 176.519 0.167 0.000 1.211 139 W CA -0.299 57.148 57.345 0.170 0.000 1.201 139 W CB 1.074 30.628 29.460 0.158 0.000 1.184 139 W HN 0.319 nan 8.180 nan 0.000 0.544 140 E N 3.002 123.439 120.200 0.394 0.000 2.374 140 E HA 0.198 4.548 4.350 -0.000 0.000 0.260 140 E C -1.973 174.698 176.600 0.118 0.000 1.101 140 E CA -1.606 54.921 56.400 0.212 0.000 0.907 140 E CB -0.049 29.743 29.700 0.152 0.000 1.014 140 E HN 0.022 nan 8.360 nan 0.000 0.427 141 P HA -0.004 nan 4.420 nan 0.000 0.271 141 P C -0.644 176.630 177.300 -0.044 0.000 1.233 141 P CA 0.208 63.217 63.100 -0.152 0.000 0.789 141 P CB 0.604 32.087 31.700 -0.361 0.000 0.951 142 S N -1.040 114.658 115.700 -0.004 0.000 2.638 142 S HA 0.675 5.145 4.470 -0.000 0.000 0.274 142 S C -1.180 173.451 174.600 0.053 0.000 1.157 142 S CA -0.669 57.522 58.200 -0.015 0.000 0.826 142 S CB 1.232 64.372 63.200 -0.101 0.000 1.139 142 S HN 0.222 nan 8.310 nan 0.000 0.474 143 T N 1.460 116.040 114.554 0.042 0.000 2.833 143 T HA 0.450 4.800 4.350 -0.000 0.000 0.297 143 T C -0.832 173.930 174.700 0.102 0.000 1.015 143 T CA -0.427 61.733 62.100 0.099 0.000 0.963 143 T CB 1.100 70.017 68.868 0.082 0.000 0.955 143 T HN 0.703 nan 8.240 nan 0.000 0.449 144 E N 2.608 122.890 120.200 0.138 0.000 2.283 144 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 144 E C -0.754 175.856 176.600 0.016 0.000 1.027 144 E CA -0.795 55.652 56.400 0.078 0.000 0.843 144 E CB 0.550 30.343 29.700 0.156 0.000 1.062 144 E HN 0.152 nan 8.360 nan 0.000 0.401 145 K N 3.758 124.145 120.400 -0.023 0.000 2.281 145 K HA 0.327 4.647 4.320 -0.000 0.000 0.272 145 K C -1.135 175.265 176.600 -0.332 0.000 1.048 145 K CA -0.364 55.806 56.287 -0.195 0.000 0.898 145 K CB 0.855 33.354 32.500 -0.002 0.000 1.128 145 K HN 0.337 nan 8.250 nan 0.000 0.460 146 L N 4.900 125.703 121.223 -0.699 0.000 2.317 146 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 146 L C -0.779 175.714 176.870 -0.628 0.000 1.024 146 L CA -0.783 53.683 54.840 -0.625 0.000 0.810 146 L CB 0.560 42.183 42.059 -0.726 0.000 1.240 146 L HN 0.558 nan 8.230 nan 0.000 0.427 147 Y N 0.423 120.469 120.300 -0.424 0.000 2.581 147 Y HA 0.764 5.314 4.550 -0.000 0.000 0.337 147 Y C -1.014 174.811 175.900 -0.125 0.000 1.108 147 Y CA -1.617 56.346 58.100 -0.228 0.000 1.033 147 Y CB 0.721 39.145 38.460 -0.060 0.000 1.318 147 Y HN 0.169 nan 8.280 nan 0.000 0.459 148 V N 3.485 123.407 119.914 0.013 0.000 2.649 148 V HA 0.604 4.724 4.120 -0.000 0.000 0.292 148 V C -0.146 175.968 176.094 0.035 0.000 1.055 148 V CA -0.383 61.880 62.300 -0.061 0.000 1.023 148 V CB 1.291 33.099 31.823 -0.026 0.000 0.992 148 V HN 0.846 nan 8.190 nan 0.000 0.480 149 R N 2.633 123.111 120.500 -0.036 0.000 2.536 149 R HA 0.302 4.642 4.340 -0.000 0.000 0.269 149 R C -1.149 175.145 176.300 -0.012 0.000 1.113 149 R CA -0.493 55.619 56.100 0.020 0.000 0.948 149 R CB 1.213 31.550 30.300 0.063 0.000 1.237 149 R HN 0.751 nan 8.270 nan 0.000 0.441 150 D N 3.163 123.568 120.400 0.008 0.000 2.751 150 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 150 D C 0.759 177.058 176.300 -0.001 0.000 1.149 150 D CA 2.124 56.126 54.000 0.003 0.000 0.682 150 D CB -1.082 39.718 40.800 0.000 0.000 1.068 150 D HN 1.079 nan 8.370 nan 0.000 0.429 151 G N -2.220 106.580 108.800 -0.001 0.000 2.189 151 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 151 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 151 G C 0.536 175.440 174.900 0.008 0.000 0.975 151 G CA 1.412 46.516 45.100 0.006 0.000 0.644 151 G HN 1.283 nan 8.290 nan 0.000 0.537 152 V N -3.068 116.827 119.914 -0.032 0.000 3.181 152 V HA 0.932 5.052 4.120 -0.000 0.000 0.314 152 V C 0.109 176.062 176.094 -0.235 0.000 1.173 152 V CA -1.415 60.844 62.300 -0.068 0.000 1.052 152 V CB 1.964 33.778 31.823 -0.015 0.000 1.123 152 V HN 0.713 nan 8.190 nan 0.000 0.454 153 L N 1.779 122.765 121.223 -0.396 0.000 2.317 153 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 153 L C -0.235 176.478 176.870 -0.262 0.000 1.024 153 L CA -0.142 54.418 54.840 -0.467 0.000 0.810 153 L CB 1.187 42.711 42.059 -0.893 0.000 1.240 153 L HN 0.735 nan 8.230 nan 0.000 0.427 154 K N 3.285 123.413 120.400 -0.452 0.000 2.208 154 K HA 0.829 5.149 4.320 -0.000 0.000 0.247 154 K C -0.530 175.792 176.600 -0.464 0.000 0.953 154 K CA -0.669 55.279 56.287 -0.564 0.000 0.837 154 K CB 1.999 33.867 32.500 -1.053 0.000 1.131 154 K HN 0.785 nan 8.250 nan 0.000 0.431 155 G N 2.034 110.680 108.800 -0.257 0.000 2.719 155 G HA2 0.407 4.366 3.960 -0.000 0.000 0.284 155 G HA3 0.407 4.366 3.960 -0.000 0.000 0.284 155 G C -1.368 173.500 174.900 -0.053 0.000 1.488 155 G CA -0.473 44.588 45.100 -0.066 0.000 1.139 155 G HN 0.328 nan 8.290 nan 0.000 0.552 156 D N 0.421 120.835 120.400 0.023 0.000 2.342 156 D HA 0.659 5.299 4.640 -0.000 0.000 0.243 156 D C -0.757 175.553 176.300 0.017 0.000 1.019 156 D CA -0.435 53.595 54.000 0.050 0.000 0.864 156 D CB 2.853 43.728 40.800 0.125 0.000 1.315 156 D HN 0.384 nan 8.370 nan 0.000 0.468 157 V N 1.612 121.511 119.914 -0.025 0.000 2.891 157 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 157 V C -1.428 174.549 176.094 -0.194 0.000 1.171 157 V CA -0.762 61.468 62.300 -0.118 0.000 0.943 157 V CB 1.986 33.680 31.823 -0.215 0.000 1.037 157 V HN 0.492 nan 8.190 nan 0.000 0.427 158 N N 7.256 125.868 118.700 -0.147 0.000 2.401 158 N HA 0.466 5.206 4.740 -0.000 0.000 0.255 158 N C -0.420 174.962 175.510 -0.213 0.000 1.110 158 N CA -0.335 52.630 53.050 -0.142 0.000 0.949 158 N CB 0.620 39.063 38.487 -0.073 0.000 1.110 158 N HN 0.542 nan 8.380 nan 0.000 0.490 159 M N 1.776 121.202 119.600 -0.290 0.000 2.598 159 M HA 0.659 5.139 4.480 -0.000 0.000 0.317 159 M C -0.401 175.946 176.300 0.078 0.000 1.201 159 M CA -0.823 54.322 55.300 -0.258 0.000 0.971 159 M CB 1.663 33.791 32.600 -0.787 0.000 1.657 159 M HN 0.442 nan 8.290 nan 0.000 0.470 160 A N 2.577 125.575 122.820 0.297 0.000 2.459 160 A HA 0.756 5.076 4.320 -0.000 0.000 0.296 160 A C -1.522 176.296 177.584 0.390 0.000 1.039 160 A CA -0.646 51.580 52.037 0.315 0.000 0.698 160 A CB 1.328 20.430 19.000 0.169 0.000 1.261 160 A HN 0.802 nan 8.150 nan 0.000 0.405 161 L N 2.520 123.858 121.223 0.191 0.000 2.282 161 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 161 L C 0.804 177.706 176.870 0.052 0.000 1.033 161 L CA -0.528 54.286 54.840 -0.044 0.000 0.807 161 L CB 1.970 43.864 42.059 -0.275 0.000 1.209 161 L HN 0.856 nan 8.230 nan 0.000 0.423 162 S N 4.118 119.796 115.700 -0.036 0.000 2.548 162 S HA 0.576 5.046 4.470 -0.000 0.000 0.277 162 S C -0.328 174.160 174.600 -0.187 0.000 1.315 162 S CA -0.780 57.247 58.200 -0.288 0.000 1.050 162 S CB 0.804 63.897 63.200 -0.178 0.000 0.918 162 S HN 0.420 nan 8.310 nan 0.000 0.497 163 L N 1.561 122.658 121.223 -0.211 0.000 2.334 163 L HA 0.474 4.814 4.340 -0.000 0.000 0.270 163 L C 0.585 177.391 176.870 -0.107 0.000 1.018 163 L CA -0.943 53.818 54.840 -0.132 0.000 0.811 163 L CB 1.010 43.004 42.059 -0.107 0.000 1.271 163 L HN 0.689 nan 8.230 nan 0.000 0.443 164 E N 0.822 120.971 120.200 -0.085 0.000 2.366 164 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 164 E C 0.676 177.243 176.600 -0.054 0.000 1.015 164 E CA 0.798 57.162 56.400 -0.060 0.000 0.906 164 E CB 0.577 30.246 29.700 -0.052 0.000 0.979 164 E HN 0.861 nan 8.360 nan 0.000 0.443 165 G N 2.496 111.271 108.800 -0.042 0.000 2.157 165 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.239 165 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.239 165 G C 0.505 175.385 174.900 -0.033 0.000 0.982 165 G CA -0.115 44.966 45.100 -0.032 0.000 0.650 165 G HN 1.200 nan 8.290 nan 0.000 0.527 166 G N -1.650 107.119 108.800 -0.051 0.000 2.699 166 G HA2 0.542 4.502 3.960 -0.000 0.000 0.686 166 G HA3 0.542 4.502 3.960 -0.000 0.000 0.686 166 G C 1.080 175.939 174.900 -0.069 0.000 1.301 166 G CA 0.964 46.031 45.100 -0.054 0.000 0.816 166 G HN 2.665 nan 8.290 nan 0.000 0.595 167 G N -0.499 108.260 108.800 -0.068 0.000 2.756 167 G HA2 0.403 4.363 3.960 -0.000 0.000 0.678 167 G HA3 0.403 4.363 3.960 -0.000 0.000 0.678 167 G C -0.583 174.205 174.900 -0.185 0.000 1.349 167 G CA 0.629 45.721 45.100 -0.013 0.000 0.847 167 G HN 2.065 nan 8.290 nan 0.000 0.548 168 H N -1.565 117.553 119.070 0.080 0.000 2.797 168 H HA 0.662 5.218 4.556 -0.000 0.000 0.372 168 H C -1.016 174.427 175.328 0.193 0.000 1.168 168 H CA -0.429 55.687 56.048 0.113 0.000 1.163 168 H CB 1.902 31.718 29.762 0.090 0.000 1.778 168 H HN 0.750 nan 8.280 nan 0.000 0.551 169 Y N 2.082 122.480 120.300 0.163 0.000 2.376 169 Y HA 0.389 4.939 4.550 -0.000 0.000 0.326 169 Y C -0.836 175.194 175.900 0.216 0.000 0.970 169 Y CA -1.011 57.182 58.100 0.155 0.000 1.248 169 Y CB 0.492 39.012 38.460 0.100 0.000 1.117 169 Y HN 0.486 nan 8.280 nan 0.000 0.476 170 R N 3.935 124.440 120.500 0.008 0.000 2.490 170 R HA 0.509 4.849 4.340 -0.000 0.000 0.278 170 R C -1.016 175.177 176.300 -0.179 0.000 1.069 170 R CA -0.245 55.829 56.100 -0.043 0.000 1.080 170 R CB 1.200 31.505 30.300 0.008 0.000 1.030 170 R HN 0.784 nan 8.270 nan 0.000 0.491 171 C N 2.031 121.261 119.300 -0.116 0.000 2.891 171 C HA 0.343 4.803 4.460 -0.000 0.000 0.342 171 C C -1.601 173.323 174.990 -0.110 0.000 1.126 171 C CA -0.704 58.178 59.018 -0.227 0.000 1.322 171 C CB 1.565 29.072 27.740 -0.387 0.000 1.763 171 C HN 0.712 nan 8.230 nan 0.000 0.491 172 D N 4.181 124.546 120.400 -0.058 0.000 2.256 172 D HA 0.474 5.114 4.640 -0.000 0.000 0.240 172 D C -0.714 175.691 176.300 0.176 0.000 1.062 172 D CA 0.025 54.032 54.000 0.011 0.000 0.832 172 D CB 1.051 41.843 40.800 -0.012 0.000 1.135 172 D HN 0.328 nan 8.370 nan 0.000 0.484 173 F N 1.460 121.298 119.950 -0.187 0.000 2.404 173 F HA 0.370 4.896 4.527 -0.000 0.000 0.339 173 F C 0.888 176.593 175.800 -0.158 0.000 1.105 173 F CA -0.731 57.148 58.000 -0.202 0.000 1.087 173 F CB 1.177 40.020 39.000 -0.261 0.000 1.143 173 F HN -0.097 nan 8.300 nan 0.000 0.491 174 K N 2.478 122.866 120.400 -0.021 0.000 2.604 174 K HA 0.437 4.757 4.320 -0.000 0.000 0.247 174 K C -0.963 175.544 176.600 -0.154 0.000 0.956 174 K CA -0.439 55.811 56.287 -0.061 0.000 0.896 174 K CB 1.889 34.363 32.500 -0.043 0.000 1.131 174 K HN 0.544 nan 8.250 nan 0.000 0.440 175 T N 1.149 115.565 114.554 -0.230 0.000 2.888 175 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 175 T C -0.326 174.097 174.700 -0.460 0.000 1.017 175 T CA -0.494 61.363 62.100 -0.406 0.000 1.022 175 T CB 1.691 70.147 68.868 -0.686 0.000 1.013 175 T HN 0.267 nan 8.240 nan 0.000 0.465 176 T N 2.978 117.291 114.554 -0.402 0.000 2.815 176 T HA 0.474 4.824 4.350 -0.000 0.000 0.289 176 T C -1.201 173.376 174.700 -0.206 0.000 1.000 176 T CA -0.497 61.438 62.100 -0.275 0.000 0.958 176 T CB 0.226 69.024 68.868 -0.117 0.000 0.944 176 T HN 0.394 nan 8.240 nan 0.000 0.442 177 Y N 2.085 122.422 120.300 0.061 0.000 2.330 177 Y HA 0.526 5.076 4.550 0.000 0.000 0.336 177 Y C 0.716 176.732 175.900 0.195 0.000 1.036 177 Y CA -0.972 57.268 58.100 0.234 0.000 1.125 177 Y CB 1.230 39.809 38.460 0.198 0.000 1.194 177 Y HN 0.335 nan 8.280 nan 0.000 0.469 178 K N 2.558 123.250 120.400 0.487 0.000 2.604 178 K HA 0.676 4.995 4.320 -0.000 0.000 0.247 178 K C -0.771 176.018 176.600 0.315 0.000 0.956 178 K CA -0.689 55.803 56.287 0.341 0.000 0.896 178 K CB 1.702 34.316 32.500 0.189 0.000 1.131 178 K HN 0.755 nan 8.250 nan 0.000 0.440 179 A N 2.484 125.427 122.820 0.205 0.000 2.425 179 A HA 0.109 4.429 4.320 -0.000 0.000 0.249 179 A C 0.470 178.026 177.584 -0.047 0.000 1.084 179 A CA -0.127 51.853 52.037 -0.095 0.000 0.781 179 A CB 0.262 18.920 19.000 -0.570 0.000 1.019 179 A HN 0.785 nan 8.150 nan 0.000 0.490 180 K N 0.459 120.816 120.400 -0.072 0.000 2.551 180 K HA 0.013 4.333 4.320 -0.000 0.000 0.192 180 K C 0.279 176.839 176.600 -0.067 0.000 1.027 180 K CA 0.877 57.132 56.287 -0.053 0.000 1.059 180 K CB -0.237 32.232 32.500 -0.052 0.000 0.831 180 K HN 0.763 nan 8.250 nan 0.000 0.508 181 K N -2.076 118.263 120.400 -0.103 0.000 2.548 181 K HA 0.272 4.592 4.320 -0.000 0.000 0.282 181 K C -0.925 175.608 176.600 -0.111 0.000 1.006 181 K CA -0.972 55.260 56.287 -0.091 0.000 0.892 181 K CB 1.309 33.755 32.500 -0.091 0.000 1.499 181 K HN -0.303 nan 8.250 nan 0.000 0.433 182 V N 2.382 122.247 119.914 -0.081 0.000 2.421 182 V HA 0.174 4.294 4.120 -0.000 0.000 0.271 182 V C 0.211 176.239 176.094 -0.110 0.000 1.031 182 V CA -0.165 62.089 62.300 -0.076 0.000 1.032 182 V CB 0.208 32.004 31.823 -0.045 0.000 1.009 182 V HN 0.555 nan 8.190 nan 0.000 0.477 183 V N 2.665 122.489 119.914 -0.149 0.000 3.113 183 V HA 0.597 4.717 4.120 -0.000 0.000 0.316 183 V C -0.230 175.800 176.094 -0.107 0.000 1.125 183 V CA -1.147 61.042 62.300 -0.185 0.000 1.026 183 V CB 1.781 33.375 31.823 -0.383 0.000 1.080 183 V HN 0.739 nan 8.190 nan 0.000 0.444 184 Q N 0.914 120.657 119.800 -0.096 0.000 2.313 184 Q HA 0.438 4.778 4.340 -0.000 0.000 0.266 184 Q C -1.057 174.939 176.000 -0.008 0.000 0.989 184 Q CA -0.274 55.501 55.803 -0.047 0.000 0.890 184 Q CB 0.847 29.554 28.738 -0.052 0.000 1.200 184 Q HN 0.744 nan 8.270 nan 0.000 0.396 185 L N 7.219 128.453 121.223 0.019 0.000 2.292 185 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 185 L C -1.832 175.039 176.870 0.001 0.000 1.065 185 L CA -1.988 52.874 54.840 0.037 0.000 0.806 185 L CB 0.871 42.944 42.059 0.023 0.000 1.175 185 L HN 0.633 nan 8.230 nan 0.000 0.431 186 P HA 0.214 nan 4.420 nan 0.000 0.278 186 P C -1.156 176.170 177.300 0.044 0.000 1.258 186 P CA -0.600 62.490 63.100 -0.017 0.000 0.811 186 P CB 1.244 32.910 31.700 -0.055 0.000 1.063 187 D N -0.391 120.047 120.400 0.064 0.000 2.411 187 D HA 0.115 4.755 4.640 -0.000 0.000 0.251 187 D C -0.166 176.256 176.300 0.204 0.000 1.201 187 D CA -0.101 53.967 54.000 0.114 0.000 0.996 187 D CB -0.030 40.827 40.800 0.094 0.000 1.101 187 D HN 0.329 nan 8.370 nan 0.000 0.504 188 Y N 1.894 122.217 120.300 0.040 0.000 2.721 188 Y HA 0.005 4.554 4.550 -0.000 0.000 0.329 188 Y C 0.747 176.568 175.900 -0.132 0.000 1.211 188 Y CA 0.877 58.944 58.100 -0.054 0.000 1.512 188 Y CB -0.032 38.367 38.460 -0.101 0.000 1.249 188 Y HN 0.353 nan 8.280 nan 0.000 0.549 189 H N 3.595 122.297 119.070 -0.613 0.000 2.928 189 H HA 0.493 5.049 4.556 -0.000 0.000 0.285 189 H C -1.925 172.743 175.328 -1.100 0.000 1.438 189 H CA -1.287 54.348 56.048 -0.687 0.000 1.176 189 H CB 0.811 30.428 29.762 -0.241 0.000 1.864 189 H HN 0.500 nan 8.280 nan 0.000 0.567 190 F N -0.742 119.003 119.950 -0.342 0.000 2.620 190 F HA 0.618 5.145 4.527 -0.000 0.000 0.320 190 F C -0.513 174.940 175.800 -0.578 0.000 1.069 190 F CA -1.130 56.548 58.000 -0.536 0.000 0.953 190 F CB 2.458 41.089 39.000 -0.616 0.000 1.322 190 F HN 0.276 nan 8.300 nan 0.000 0.479 191 V N 1.269 121.051 119.914 -0.220 0.000 2.567 191 V HA 0.280 4.400 4.120 -0.000 0.000 0.298 191 V C -1.227 174.745 176.094 -0.205 0.000 1.047 191 V CA -0.831 61.307 62.300 -0.270 0.000 0.880 191 V CB 1.588 33.221 31.823 -0.317 0.000 1.009 191 V HN 0.610 nan 8.190 nan 0.000 0.429 192 D N 3.491 123.835 120.400 -0.094 0.000 2.302 192 D HA 0.441 5.081 4.640 -0.000 0.000 0.248 192 D C -0.180 175.970 176.300 -0.250 0.000 1.094 192 D CA 0.201 54.171 54.000 -0.050 0.000 0.897 192 D CB 0.686 41.483 40.800 -0.005 0.000 1.200 192 D HN 0.530 nan 8.370 nan 0.000 0.429 193 H N 0.804 119.864 119.070 -0.016 0.000 2.865 193 H HA 0.392 4.947 4.556 -0.000 0.000 0.372 193 H C -0.783 174.604 175.328 0.098 0.000 1.173 193 H CA -0.497 55.562 56.048 0.018 0.000 1.147 193 H CB 2.210 31.965 29.762 -0.010 0.000 1.805 193 H HN 0.380 nan 8.280 nan 0.000 0.553 194 H N 1.312 120.489 119.070 0.180 0.000 3.243 194 H HA 0.254 4.810 4.556 -0.000 0.000 0.330 194 H C -1.570 173.881 175.328 0.205 0.000 1.269 194 H CA -0.385 55.762 56.048 0.164 0.000 1.632 194 H CB 0.165 30.008 29.762 0.135 0.000 1.982 194 H HN 0.599 nan 8.280 nan 0.000 0.536 195 I N 3.507 124.292 120.570 0.357 0.000 2.392 195 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 195 I C -0.846 175.413 176.117 0.237 0.000 0.985 195 I CA -0.277 61.176 61.300 0.255 0.000 1.221 195 I CB 0.819 38.970 38.000 0.252 0.000 1.366 195 I HN 0.600 nan 8.210 nan 0.000 0.467 196 E N 7.183 127.485 120.200 0.171 0.000 2.308 196 E HA 0.399 4.749 4.350 -0.000 0.000 0.275 196 E C -1.193 175.517 176.600 0.182 0.000 0.890 196 E CA -0.677 55.809 56.400 0.144 0.000 0.754 196 E CB 2.727 32.414 29.700 -0.021 0.000 1.207 196 E HN 0.510 nan 8.360 nan 0.000 0.426 197 I N 3.822 124.511 120.570 0.197 0.000 2.308 197 I HA 0.051 4.221 4.170 -0.000 0.000 0.293 197 I C 1.184 177.376 176.117 0.125 0.000 1.078 197 I CA -0.228 61.189 61.300 0.195 0.000 1.292 197 I CB 0.446 38.581 38.000 0.225 0.000 1.423 197 I HN 0.363 nan 8.210 nan 0.000 0.493 198 K N 3.672 124.115 120.400 0.070 0.000 2.116 198 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 198 K C 0.648 177.231 176.600 -0.028 0.000 1.052 198 K CA 0.638 56.900 56.287 -0.042 0.000 0.952 198 K CB 0.052 32.432 32.500 -0.200 0.000 0.729 198 K HN 0.722 nan 8.250 nan 0.000 0.446 199 S N -0.155 115.546 115.700 0.001 0.000 2.570 199 S HA 0.584 5.054 4.470 -0.000 0.000 0.270 199 S C -1.118 173.444 174.600 -0.062 0.000 1.149 199 S CA -0.967 57.179 58.200 -0.091 0.000 0.837 199 S CB 1.779 64.917 63.200 -0.104 0.000 1.124 199 S HN 0.478 nan 8.310 nan 0.000 0.465 200 H N -1.586 117.357 119.070 -0.213 0.000 3.005 200 H HA 0.622 5.178 4.556 -0.000 0.000 0.311 200 H C -1.685 173.430 175.328 -0.356 0.000 1.366 200 H CA -0.777 55.070 56.048 -0.335 0.000 1.210 200 H CB -0.050 29.376 29.762 -0.560 0.000 1.894 200 H HN 0.629 nan 8.280 nan 0.000 0.520 201 D N 0.554 120.826 120.400 -0.215 0.000 2.451 201 D HA 0.129 4.769 4.640 -0.000 0.000 0.259 201 D C 1.243 177.444 176.300 -0.166 0.000 1.201 201 D CA -0.838 53.045 54.000 -0.194 0.000 1.028 201 D CB 1.062 41.789 40.800 -0.121 0.000 1.095 201 D HN 0.714 nan 8.370 nan 0.000 0.539 202 K N -0.510 119.817 120.400 -0.122 0.000 2.034 202 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 202 K C 0.668 177.250 176.600 -0.030 0.000 1.051 202 K CA 2.097 58.342 56.287 -0.072 0.000 0.931 202 K CB -0.224 32.250 32.500 -0.043 0.000 0.715 202 K HN 0.612 nan 8.250 nan 0.000 0.446 203 D N -1.738 118.660 120.400 -0.004 0.000 2.342 203 D HA -0.065 4.575 4.640 -0.000 0.000 0.221 203 D C -0.470 175.939 176.300 0.181 0.000 1.101 203 D CA -0.292 53.760 54.000 0.086 0.000 0.837 203 D CB -0.351 40.469 40.800 0.033 0.000 0.938 203 D HN 0.358 nan 8.370 nan 0.000 0.508 204 Y N -0.356 119.898 120.300 -0.076 0.000 4.409 204 Y HA -0.314 4.237 4.550 0.000 0.000 0.228 204 Y C 1.738 177.565 175.900 -0.123 0.000 1.108 204 Y CA 0.546 58.538 58.100 -0.180 0.000 1.955 204 Y CB -2.655 35.633 38.460 -0.286 0.000 1.615 204 Y HN 0.024 nan 8.280 nan 0.000 0.665 205 S N -0.499 115.219 115.700 0.031 0.000 2.399 205 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 205 S C 0.770 175.379 174.600 0.014 0.000 1.022 205 S CA 1.120 59.344 58.200 0.040 0.000 0.983 205 S CB -0.026 63.185 63.200 0.018 0.000 0.803 205 S HN 0.475 nan 8.310 nan 0.000 0.480 206 N N 0.794 119.468 118.700 -0.042 0.000 2.314 206 N HA 0.501 5.241 4.740 -0.000 0.000 0.294 206 N C -1.556 173.887 175.510 -0.111 0.000 1.029 206 N CA -0.130 52.884 53.050 -0.060 0.000 0.845 206 N CB 2.483 40.937 38.487 -0.055 0.000 1.321 206 N HN -0.093 nan 8.380 nan 0.000 0.481 207 V N 2.077 121.921 119.914 -0.117 0.000 2.733 207 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 207 V C -0.277 175.791 176.094 -0.043 0.000 1.084 207 V CA -0.988 61.233 62.300 -0.132 0.000 0.905 207 V CB 2.379 33.984 31.823 -0.363 0.000 1.010 207 V HN 0.643 nan 8.190 nan 0.000 0.424 208 N N 3.995 122.702 118.700 0.012 0.000 2.457 208 N HA 0.471 5.211 4.740 -0.000 0.000 0.250 208 N C -1.504 174.103 175.510 0.162 0.000 0.982 208 N CA -0.419 52.672 53.050 0.069 0.000 0.941 208 N CB 1.642 40.178 38.487 0.081 0.000 1.120 208 N HN 0.546 nan 8.380 nan 0.000 0.505 209 L N 3.850 125.169 121.223 0.161 0.000 2.334 209 L HA 0.501 4.841 4.340 -0.000 0.000 0.276 209 L C -1.194 175.801 176.870 0.207 0.000 1.014 209 L CA -0.379 54.599 54.840 0.230 0.000 0.815 209 L CB 1.317 43.511 42.059 0.224 0.000 1.268 209 L HN 0.591 nan 8.230 nan 0.000 0.428 210 H N 2.298 121.414 119.070 0.077 0.000 2.821 210 H HA 0.695 5.251 4.556 -0.000 0.000 0.373 210 H C -1.228 174.145 175.328 0.076 0.000 1.165 210 H CA -0.689 55.386 56.048 0.044 0.000 1.154 210 H CB 1.866 31.633 29.762 0.010 0.000 1.765 210 H HN 0.583 nan 8.280 nan 0.000 0.549 211 E N 1.212 121.514 120.200 0.171 0.000 2.343 211 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 211 E C -1.677 175.060 176.600 0.227 0.000 0.910 211 E CA -0.813 55.704 56.400 0.195 0.000 0.757 211 E CB 2.025 31.841 29.700 0.193 0.000 1.218 211 E HN 0.598 nan 8.360 nan 0.000 0.435 212 H N 1.808 120.959 119.070 0.134 0.000 2.658 212 H HA 0.720 5.276 4.556 -0.000 0.000 0.337 212 H C -1.894 173.500 175.328 0.109 0.000 1.009 212 H CA -0.326 55.792 56.048 0.117 0.000 1.231 212 H CB 1.356 31.188 29.762 0.116 0.000 1.508 212 H HN 0.542 nan 8.280 nan 0.000 0.517 213 A N 4.526 127.454 122.820 0.179 0.000 2.422 213 A HA 0.678 4.998 4.320 -0.000 0.000 0.302 213 A C -1.115 176.407 177.584 -0.103 0.000 1.041 213 A CA -0.729 51.246 52.037 -0.103 0.000 0.708 213 A CB 1.462 20.377 19.000 -0.143 0.000 1.257 213 A HN 0.751 nan 8.150 nan 0.000 0.414 214 E N 0.654 120.735 120.200 -0.200 0.000 2.290 214 E HA 0.556 4.906 4.350 -0.000 0.000 0.274 214 E C -0.596 175.927 176.600 -0.128 0.000 0.889 214 E CA -0.782 55.546 56.400 -0.120 0.000 0.760 214 E CB 2.361 32.022 29.700 -0.065 0.000 1.206 214 E HN 0.904 nan 8.360 nan 0.000 0.419 215 A N 2.396 125.057 122.820 -0.265 0.000 2.279 215 A HA 0.678 4.998 4.320 -0.000 0.000 0.303 215 A C -0.838 176.732 177.584 -0.022 0.000 1.108 215 A CA -0.319 51.511 52.037 -0.344 0.000 0.830 215 A CB 0.166 18.562 19.000 -1.006 0.000 1.106 215 A HN 0.772 nan 8.150 nan 0.000 0.493 216 H N -1.812 117.269 119.070 0.020 0.000 2.974 216 H HA 0.517 5.073 4.556 -0.000 0.000 0.366 216 H C 0.243 175.731 175.328 0.267 0.000 1.155 216 H CA -0.242 55.870 56.048 0.106 0.000 1.186 216 H CB 1.226 31.031 29.762 0.072 0.000 1.799 216 H HN 0.408 nan 8.280 nan 0.000 0.541 217 S N 0.624 116.495 115.700 0.284 0.000 2.478 217 S HA 0.073 4.543 4.470 -0.000 0.000 0.222 217 S C 0.518 175.343 174.600 0.375 0.000 1.008 217 S CA 0.585 58.948 58.200 0.271 0.000 0.928 217 S CB 0.067 63.365 63.200 0.164 0.000 0.781 217 S HN 0.658 nan 8.310 nan 0.000 0.518 218 E N -0.588 119.830 120.200 0.364 0.000 2.429 218 E HA 0.751 5.101 4.350 -0.000 0.000 0.276 218 E C -1.753 174.958 176.600 0.185 0.000 0.953 218 E CA -0.710 55.878 56.400 0.312 0.000 0.787 218 E CB 1.681 31.489 29.700 0.180 0.000 1.307 218 E HN 0.286 nan 8.360 nan 0.000 0.458 219 L N 2.224 123.492 121.223 0.076 0.000 2.409 219 L HA 0.622 4.962 4.340 -0.000 0.000 0.262 219 L C -1.840 175.010 176.870 -0.034 0.000 0.992 219 L CA -1.923 52.875 54.840 -0.069 0.000 0.817 219 L CB 1.523 43.419 42.059 -0.272 0.000 1.350 219 L HN 0.626 nan 8.230 nan 0.000 0.411 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.050 63.100 -0.084 0.000 0.800 220 P CB 0.000 31.661 31.700 -0.065 0.000 0.726