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 2yw9_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVXXXXXXX DATA SEQUENCE XXXFTKMYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 L N 0.684 121.914 121.223 0.012 0.000 2.371 2 L HA 0.982 5.322 4.340 -0.000 0.000 0.272 2 L C 0.391 177.271 176.870 0.017 0.000 1.124 2 L CA 0.617 55.467 54.840 0.016 0.000 0.816 2 L CB 0.066 42.139 42.059 0.023 0.000 1.129 2 L HN 1.151 nan 8.230 nan 0.000 0.448 3 T N 1.113 115.678 114.554 0.017 0.000 2.829 3 T HA 0.626 4.976 4.350 -0.000 0.000 0.280 3 T C -0.198 174.514 174.700 0.020 0.000 0.999 3 T CA -0.678 61.432 62.100 0.016 0.000 0.983 3 T CB 1.062 69.937 68.868 0.012 0.000 0.968 3 T HN 1.042 nan 8.240 nan 0.000 0.446 4 V N 4.226 124.152 119.914 0.020 0.000 2.334 4 V HA 0.333 4.453 4.120 -0.000 0.000 0.267 4 V C -0.399 175.703 176.094 0.014 0.000 1.040 4 V CA -0.739 61.573 62.300 0.019 0.000 0.866 4 V CB 0.755 32.592 31.823 0.023 0.000 1.019 4 V HN 0.932 nan 8.190 nan 0.000 0.468 5 D N 4.908 125.318 120.400 0.016 0.000 2.427 5 D HA 0.377 5.017 4.640 -0.000 0.000 0.226 5 D C 0.270 176.585 176.300 0.026 0.000 1.076 5 D CA -0.231 53.779 54.000 0.016 0.000 0.849 5 D CB 1.370 42.177 40.800 0.011 0.000 1.052 5 D HN 0.422 nan 8.370 nan 0.000 0.515 6 L N 2.609 123.852 121.223 0.033 0.000 2.965 6 L HA 0.155 4.495 4.340 -0.000 0.000 0.254 6 L C 0.593 177.480 176.870 0.029 0.000 1.220 6 L CA -0.385 54.494 54.840 0.064 0.000 1.023 6 L CB 0.013 42.139 42.059 0.111 0.000 1.355 6 L HN 0.296 nan 8.230 nan 0.000 0.545 7 S N -0.111 115.592 115.700 0.006 0.000 2.546 7 S HA 0.274 4.744 4.470 -0.000 0.000 0.290 7 S C 1.401 175.980 174.600 -0.034 0.000 1.290 7 S CA 0.373 58.564 58.200 -0.014 0.000 1.069 7 S CB 1.036 64.230 63.200 -0.011 0.000 0.846 7 S HN 0.613 nan 8.310 nan 0.000 0.495 8 G N 1.657 110.420 108.800 -0.061 0.000 2.199 8 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 8 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 8 G C 0.045 174.859 174.900 -0.144 0.000 0.982 8 G CA 0.164 45.210 45.100 -0.090 0.000 0.632 8 G HN 0.717 nan 8.290 nan 0.000 0.529 9 K N 0.935 121.250 120.400 -0.142 0.000 2.185 9 K HA 0.657 4.977 4.320 -0.000 0.000 0.271 9 K C 0.354 176.756 176.600 -0.329 0.000 1.013 9 K CA 0.535 56.674 56.287 -0.246 0.000 0.943 9 K CB 1.128 33.522 32.500 -0.176 0.000 0.998 9 K HN 0.741 nan 8.250 nan 0.000 0.468 10 K N 0.434 120.560 120.400 -0.457 0.000 2.323 10 K HA 0.713 5.033 4.320 -0.000 0.000 0.259 10 K C -0.844 175.566 176.600 -0.318 0.000 0.947 10 K CA -0.746 55.189 56.287 -0.587 0.000 0.819 10 K CB 1.756 33.792 32.500 -0.773 0.000 1.109 10 K HN 0.716 nan 8.250 nan 0.000 0.429 11 A N 1.745 124.490 122.820 -0.125 0.000 2.356 11 A HA 0.767 5.087 4.320 -0.000 0.000 0.310 11 A C -1.274 176.452 177.584 0.237 0.000 1.075 11 A CA -0.595 51.515 52.037 0.122 0.000 0.746 11 A CB 1.165 20.283 19.000 0.196 0.000 1.221 11 A HN 1.259 nan 8.150 nan 0.000 0.443 12 L N 3.678 125.025 121.223 0.207 0.000 2.294 12 L HA 0.642 4.982 4.340 -0.000 0.000 0.283 12 L C -1.119 175.821 176.870 0.117 0.000 1.015 12 L CA -0.249 54.684 54.840 0.154 0.000 0.831 12 L CB 1.514 43.602 42.059 0.047 0.000 1.217 12 L HN 0.376 nan 8.230 nan 0.000 0.420 13 V N 6.646 126.624 119.914 0.106 0.000 2.333 13 V HA 0.422 4.542 4.120 -0.000 0.000 0.274 13 V C 0.312 176.444 176.094 0.063 0.000 1.028 13 V CA -0.309 62.042 62.300 0.085 0.000 0.851 13 V CB 1.033 32.902 31.823 0.077 0.000 1.000 13 V HN 0.767 nan 8.190 nan 0.000 0.456 14 M N 3.866 123.496 119.600 0.050 0.000 2.180 14 M HA 0.660 5.140 4.480 -0.000 0.000 0.350 14 M C 0.651 176.944 176.300 -0.012 0.000 1.125 14 M CA -0.136 55.178 55.300 0.023 0.000 1.031 14 M CB 1.632 34.257 32.600 0.040 0.000 1.623 14 M HN 0.858 nan 8.290 nan 0.000 0.451 15 G N 1.848 110.644 108.800 -0.007 0.000 2.953 15 G HA2 0.110 4.070 3.960 -0.000 0.000 0.203 15 G HA3 0.110 4.070 3.960 -0.000 0.000 0.203 15 G C -1.069 173.836 174.900 0.010 0.000 1.094 15 G CA -0.357 44.729 45.100 -0.023 0.000 1.016 15 G HN 1.019 nan 8.290 nan 0.000 0.535 16 V N -0.804 119.125 119.914 0.026 0.000 2.540 16 V HA 1.042 5.162 4.120 -0.000 0.000 0.302 16 V C 0.736 176.833 176.094 0.006 0.000 1.035 16 V CA 0.363 62.690 62.300 0.045 0.000 0.873 16 V CB 1.582 33.463 31.823 0.096 0.000 0.992 16 V HN 1.405 nan 8.190 nan 0.000 0.428 17 T N 2.467 117.012 114.554 -0.014 0.000 3.174 17 T HA 0.359 4.709 4.350 -0.000 0.000 0.252 17 T C 0.794 175.451 174.700 -0.072 0.000 0.984 17 T CA 0.756 62.832 62.100 -0.040 0.000 1.113 17 T CB 0.231 69.076 68.868 -0.039 0.000 1.088 17 T HN 0.931 nan 8.240 nan 0.000 0.442 18 N N -0.615 118.032 118.700 -0.089 0.000 3.102 18 N HA 0.465 5.205 4.740 -0.000 0.000 0.299 18 N C 0.809 176.178 175.510 -0.235 0.000 1.482 18 N CA 0.230 53.191 53.050 -0.148 0.000 0.785 18 N CB 0.704 39.123 38.487 -0.114 0.000 1.680 18 N HN 0.200 nan 8.380 nan 0.000 0.594 19 Q N -1.320 118.288 119.800 -0.319 0.000 2.436 19 Q HA 0.054 4.394 4.340 -0.000 0.000 0.209 19 Q C 2.018 177.935 176.000 -0.137 0.000 0.965 19 Q CA 1.973 57.485 55.803 -0.485 0.000 0.910 19 Q CB -1.028 27.466 28.738 -0.407 0.000 0.980 19 Q HN 0.853 nan 8.270 nan 0.000 0.491 20 R N 0.792 121.250 120.500 -0.071 0.000 2.334 20 R HA 0.348 4.688 4.340 -0.000 0.000 0.216 20 R C 1.482 177.800 176.300 0.030 0.000 0.905 20 R CA 0.626 56.727 56.100 0.002 0.000 1.064 20 R CB -0.778 29.507 30.300 -0.025 0.000 1.046 20 R HN 0.721 nan 8.270 nan 0.000 0.508 21 S N 0.010 115.733 115.700 0.039 0.000 2.565 21 S HA 0.332 4.802 4.470 -0.000 0.000 0.276 21 S C 1.297 175.965 174.600 0.115 0.000 1.326 21 S CA -0.646 57.589 58.200 0.058 0.000 1.045 21 S CB 1.092 64.317 63.200 0.041 0.000 0.918 21 S HN 0.297 nan 8.310 nan 0.000 0.505 22 L N 2.283 123.553 121.223 0.079 0.000 2.131 22 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 22 L C 2.746 179.662 176.870 0.077 0.000 1.092 22 L CA 1.302 56.190 54.840 0.079 0.000 0.759 22 L CB -1.416 40.681 42.059 0.063 0.000 0.903 22 L HN 0.961 nan 8.230 nan 0.000 0.435 23 G N 0.177 109.024 108.800 0.079 0.000 2.446 23 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 23 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 23 G C 1.488 176.447 174.900 0.099 0.000 1.168 23 G CA 0.633 45.778 45.100 0.074 0.000 0.771 23 G HN 0.312 nan 8.290 nan 0.000 0.551 24 F N 2.415 122.372 119.950 0.011 0.000 2.171 24 F HA 0.101 4.628 4.527 -0.000 0.000 0.300 24 F C 2.752 178.564 175.800 0.019 0.000 1.090 24 F CA 1.147 59.156 58.000 0.015 0.000 1.293 24 F CB -0.177 38.829 39.000 0.009 0.000 1.013 24 F HN 0.227 nan 8.300 nan 0.000 0.486 25 A N 0.665 123.513 122.820 0.045 0.000 1.902 25 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 25 A C 2.252 179.776 177.584 -0.101 0.000 1.181 25 A CA 1.994 54.015 52.037 -0.026 0.000 0.623 25 A CB -1.171 17.866 19.000 0.061 0.000 0.818 25 A HN 0.482 nan 8.150 nan 0.000 0.443 26 I N -0.247 120.285 120.570 -0.063 0.000 2.252 26 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 26 I C 2.946 178.993 176.117 -0.115 0.000 1.102 26 I CA 0.963 62.224 61.300 -0.065 0.000 1.385 26 I CB -0.360 37.625 38.000 -0.025 0.000 1.064 26 I HN 0.338 nan 8.210 nan 0.000 0.414 27 A N 0.925 123.645 122.820 -0.166 0.000 1.908 27 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 27 A C 2.572 179.981 177.584 -0.292 0.000 1.181 27 A CA 1.970 53.887 52.037 -0.200 0.000 0.627 27 A CB -0.913 17.962 19.000 -0.210 0.000 0.818 27 A HN 0.426 nan 8.150 nan 0.000 0.445 28 A N -0.602 121.920 122.820 -0.496 0.000 1.908 28 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 28 A C 2.081 179.553 177.584 -0.187 0.000 1.181 28 A CA 2.301 54.091 52.037 -0.412 0.000 0.627 28 A CB -0.384 18.337 19.000 -0.465 0.000 0.818 28 A HN 0.389 nan 8.150 nan 0.000 0.445 29 K N -0.283 120.031 120.400 -0.143 0.000 2.097 29 K HA 0.099 4.419 4.320 -0.000 0.000 0.205 29 K C 1.777 178.338 176.600 -0.065 0.000 1.050 29 K CA 0.923 57.163 56.287 -0.079 0.000 0.938 29 K CB -0.475 31.991 32.500 -0.057 0.000 0.718 29 K HN 0.516 nan 8.250 nan 0.000 0.442 30 L N 0.297 121.476 121.223 -0.074 0.000 2.046 30 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 30 L C 2.686 179.542 176.870 -0.023 0.000 1.077 30 L CA 1.960 56.775 54.840 -0.042 0.000 0.747 30 L CB -0.666 41.381 42.059 -0.021 0.000 0.896 30 L HN 0.213 nan 8.230 nan 0.000 0.432 31 K N 0.273 120.646 120.400 -0.044 0.000 2.057 31 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 31 K C 1.902 178.488 176.600 -0.022 0.000 1.049 31 K CA 1.760 58.029 56.287 -0.029 0.000 0.931 31 K CB -0.922 31.552 32.500 -0.043 0.000 0.714 31 K HN 0.473 nan 8.250 nan 0.000 0.440 32 E N -0.324 119.856 120.200 -0.033 0.000 2.160 32 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 32 E C 1.950 178.544 176.600 -0.011 0.000 0.991 32 E CA 0.882 57.270 56.400 -0.020 0.000 0.810 32 E CB -0.145 29.540 29.700 -0.025 0.000 0.742 32 E HN 0.563 nan 8.360 nan 0.000 0.466 33 A N -0.557 122.256 122.820 -0.011 0.000 2.238 33 A HA 0.264 4.584 4.320 -0.000 0.000 0.208 33 A C 1.594 179.182 177.584 0.006 0.000 1.177 33 A CA 0.904 52.940 52.037 -0.002 0.000 0.804 33 A CB -0.054 18.943 19.000 -0.005 0.000 0.823 33 A HN 0.442 nan 8.150 nan 0.000 0.482 34 G N -2.259 106.543 108.800 0.003 0.000 2.184 34 G HA2 0.148 4.108 3.960 -0.000 0.000 0.206 34 G HA3 0.148 4.108 3.960 -0.000 0.000 0.206 34 G C 0.441 175.340 174.900 -0.002 0.000 0.995 34 G CA 0.088 45.189 45.100 0.002 0.000 0.651 34 G HN 1.472 nan 8.290 nan 0.000 0.511 35 A N -0.084 122.742 122.820 0.010 0.000 2.386 35 A HA 0.642 4.962 4.320 -0.000 0.000 0.248 35 A C 0.370 177.933 177.584 -0.034 0.000 1.082 35 A CA 0.345 52.383 52.037 0.001 0.000 0.789 35 A CB 0.542 19.588 19.000 0.077 0.000 1.025 35 A HN 0.450 nan 8.150 nan 0.000 0.490 36 E N 0.822 120.956 120.200 -0.110 0.000 2.152 36 E HA 0.458 4.808 4.350 -0.000 0.000 0.285 36 E C -0.982 175.568 176.600 -0.083 0.000 1.043 36 E CA 0.027 56.352 56.400 -0.124 0.000 0.839 36 E CB 0.780 30.318 29.700 -0.270 0.000 1.069 36 E HN 0.318 nan 8.360 nan 0.000 0.399 37 V N 3.150 123.111 119.914 0.078 0.000 2.459 37 V HA 0.788 4.908 4.120 -0.000 0.000 0.295 37 V C 0.020 176.288 176.094 0.290 0.000 1.029 37 V CA -0.901 61.494 62.300 0.157 0.000 0.874 37 V CB 1.425 33.300 31.823 0.087 0.000 0.985 37 V HN 0.775 nan 8.190 nan 0.000 0.438 38 A N 5.615 128.653 122.820 0.363 0.000 2.350 38 A HA 0.936 5.256 4.320 -0.000 0.000 0.324 38 A C -0.882 176.820 177.584 0.197 0.000 1.118 38 A CA -0.601 51.606 52.037 0.284 0.000 0.783 38 A CB 1.041 20.211 19.000 0.282 0.000 1.236 38 A HN 0.796 nan 8.150 nan 0.000 0.457 39 L N 1.502 122.822 121.223 0.162 0.000 2.342 39 L HA 0.705 5.045 4.340 -0.000 0.000 0.271 39 L C 0.307 177.263 176.870 0.143 0.000 1.008 39 L CA -0.667 54.251 54.840 0.131 0.000 0.818 39 L CB 2.283 44.411 42.059 0.115 0.000 1.296 39 L HN 0.798 nan 8.230 nan 0.000 0.427 40 S N -0.343 115.416 115.700 0.097 0.000 2.502 40 S HA 0.785 5.255 4.470 -0.000 0.000 0.304 40 S C -0.513 174.115 174.600 0.047 0.000 1.097 40 S CA -0.569 57.682 58.200 0.086 0.000 1.045 40 S CB 1.099 64.313 63.200 0.024 0.000 1.019 40 S HN 0.590 nan 8.310 nan 0.000 0.481 41 Y N 1.279 121.602 120.300 0.039 0.000 2.453 41 Y HA 0.578 5.128 4.550 -0.000 0.000 0.326 41 Y C 1.297 177.197 175.900 0.000 0.000 1.186 41 Y CA -0.695 57.413 58.100 0.012 0.000 1.200 41 Y CB 0.639 39.100 38.460 0.002 0.000 1.247 41 Y HN 1.016 nan 8.280 nan 0.000 0.482 42 Q N 1.159 120.948 119.800 -0.019 0.000 1.969 42 Q HA 0.333 4.673 4.340 -0.000 0.000 0.198 42 Q C 0.772 176.752 176.000 -0.032 0.000 0.978 42 Q CA 1.643 57.426 55.803 -0.034 0.000 0.830 42 Q CB 0.042 28.742 28.738 -0.063 0.000 0.896 42 Q HN 1.107 nan 8.270 nan 0.000 0.431 43 A N -0.707 122.091 122.820 -0.035 0.000 2.564 43 A HA 0.319 4.639 4.320 -0.000 0.000 0.288 43 A C 0.041 177.608 177.584 -0.028 0.000 1.164 43 A CA -0.585 51.432 52.037 -0.033 0.000 0.712 43 A CB 1.150 20.124 19.000 -0.044 0.000 1.303 43 A HN 0.236 nan 8.150 nan 0.000 0.418 44 E N 0.016 120.200 120.200 -0.025 0.000 2.209 44 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 44 E C 2.485 179.069 176.600 -0.027 0.000 0.993 44 E CA 1.542 57.928 56.400 -0.024 0.000 0.819 44 E CB -0.230 29.457 29.700 -0.022 0.000 0.745 44 E HN 0.752 nan 8.360 nan 0.000 0.477 45 R N 0.700 121.183 120.500 -0.029 0.000 2.159 45 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 45 R C 2.375 178.656 176.300 -0.032 0.000 1.131 45 R CA 1.503 57.586 56.100 -0.030 0.000 0.982 45 R CB -1.177 29.105 30.300 -0.031 0.000 0.868 45 R HN 0.211 nan 8.270 nan 0.000 0.453 46 L N -1.034 120.169 121.223 -0.033 0.000 2.640 46 L HA 0.194 4.534 4.340 -0.000 0.000 0.230 46 L C 3.153 180.003 176.870 -0.034 0.000 1.123 46 L CA 0.510 55.329 54.840 -0.035 0.000 0.900 46 L CB 0.062 42.100 42.059 -0.035 0.000 1.146 46 L HN 0.476 nan 8.230 nan 0.000 0.484 47 R N 1.312 121.793 120.500 -0.031 0.000 2.113 47 R HA -0.164 4.176 4.340 -0.000 0.000 0.244 47 R C -0.042 176.237 176.300 -0.035 0.000 1.142 47 R CA 2.255 58.335 56.100 -0.033 0.000 0.953 47 R CB -2.813 27.467 30.300 -0.033 0.000 0.860 47 R HN 0.291 nan 8.270 nan 0.000 0.438 48 P HA -0.116 nan 4.420 nan 0.000 0.215 48 P C 1.742 179.017 177.300 -0.042 0.000 1.157 48 P CA 2.325 65.403 63.100 -0.036 0.000 0.874 48 P CB -0.187 31.493 31.700 -0.034 0.000 0.790 49 E N -0.200 119.972 120.200 -0.047 0.000 2.106 49 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 49 E C 2.129 178.691 176.600 -0.064 0.000 0.984 49 E CA 1.509 57.871 56.400 -0.063 0.000 0.806 49 E CB -1.680 27.980 29.700 -0.068 0.000 0.750 49 E HN 0.270 nan 8.360 nan 0.000 0.458 50 A N 0.596 123.389 122.820 -0.044 0.000 1.972 50 A HA 0.121 4.441 4.320 -0.000 0.000 0.219 50 A C 2.466 180.039 177.584 -0.019 0.000 1.169 50 A CA 2.405 54.426 52.037 -0.026 0.000 0.635 50 A CB -0.707 18.283 19.000 -0.017 0.000 0.810 50 A HN 0.701 nan 8.150 nan 0.000 0.446 51 E N -0.572 119.611 120.200 -0.029 0.000 2.152 51 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 51 E C 2.163 178.752 176.600 -0.019 0.000 0.983 51 E CA 2.083 58.468 56.400 -0.024 0.000 0.818 51 E CB -1.125 28.557 29.700 -0.031 0.000 0.758 51 E HN 0.835 nan 8.360 nan 0.000 0.467 52 K N 0.601 120.981 120.400 -0.034 0.000 2.097 52 K HA 0.209 4.529 4.320 -0.000 0.000 0.205 52 K C 2.335 178.909 176.600 -0.044 0.000 1.050 52 K CA 1.173 57.434 56.287 -0.042 0.000 0.938 52 K CB -0.748 31.713 32.500 -0.064 0.000 0.718 52 K HN 0.436 nan 8.250 nan 0.000 0.442 53 L N -0.053 121.133 121.223 -0.062 0.000 2.056 53 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 53 L C 3.153 180.120 176.870 0.161 0.000 1.078 53 L CA 1.052 55.868 54.840 -0.040 0.000 0.749 53 L CB -0.526 41.482 42.059 -0.085 0.000 0.901 53 L HN 0.436 nan 8.230 nan 0.000 0.433 54 A N 0.468 123.349 122.820 0.101 0.000 1.908 54 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 54 A C 2.421 180.055 177.584 0.083 0.000 1.181 54 A CA 2.298 54.392 52.037 0.095 0.000 0.627 54 A CB -0.883 18.142 19.000 0.042 0.000 0.818 54 A HN 0.460 nan 8.150 nan 0.000 0.445 55 E N -0.428 119.805 120.200 0.055 0.000 2.077 55 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 55 E C 2.310 178.951 176.600 0.069 0.000 0.989 55 E CA 2.012 58.439 56.400 0.044 0.000 0.800 55 E CB -1.192 28.520 29.700 0.019 0.000 0.746 55 E HN 1.073 nan 8.360 nan 0.000 0.452 56 A N 0.295 123.175 122.820 0.101 0.000 1.972 56 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 56 A C 2.295 179.986 177.584 0.178 0.000 1.169 56 A CA 1.358 53.486 52.037 0.152 0.000 0.635 56 A CB -0.283 18.842 19.000 0.208 0.000 0.810 56 A HN 0.468 nan 8.150 nan 0.000 0.446 57 L N -0.540 120.795 121.223 0.187 0.000 2.650 57 L HA 0.154 4.494 4.340 -0.000 0.000 0.235 57 L C 1.465 178.374 176.870 0.064 0.000 1.149 57 L CA 0.347 55.249 54.840 0.103 0.000 0.887 57 L CB -0.636 41.477 42.059 0.091 0.000 1.021 57 L HN 0.562 nan 8.230 nan 0.000 0.441 58 G N 0.482 109.320 108.800 0.064 0.000 2.273 58 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.280 58 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.280 58 G C 0.545 175.469 174.900 0.039 0.000 1.047 58 G CA 0.194 45.320 45.100 0.043 0.000 0.869 58 G HN 0.854 nan 8.290 nan 0.000 0.502 59 G N -2.136 106.692 108.800 0.046 0.000 3.067 59 G HA2 0.578 4.538 3.960 -0.000 0.000 0.686 59 G HA3 0.578 4.538 3.960 -0.000 0.000 0.686 59 G C -0.224 174.708 174.900 0.052 0.000 1.119 59 G CA 0.720 45.843 45.100 0.039 0.000 0.790 59 G HN 2.573 nan 8.290 nan 0.000 0.605 60 A N 1.556 124.405 122.820 0.048 0.000 2.589 60 A HA 0.883 5.203 4.320 -0.000 0.000 0.296 60 A C -0.608 176.990 177.584 0.023 0.000 1.062 60 A CA -0.480 51.596 52.037 0.064 0.000 0.686 60 A CB 1.822 20.874 19.000 0.087 0.000 1.282 60 A HN 2.217 nan 8.150 nan 0.000 0.404 61 L N 1.543 122.783 121.223 0.028 0.000 2.397 61 L HA 0.609 4.949 4.340 -0.000 0.000 0.271 61 L C -0.645 176.133 176.870 -0.153 0.000 1.148 61 L CA 0.237 55.017 54.840 -0.100 0.000 0.825 61 L CB 0.372 42.367 42.059 -0.107 0.000 1.117 61 L HN 0.579 nan 8.230 nan 0.000 0.456 62 L N 4.885 125.908 121.223 -0.333 0.000 2.346 62 L HA 0.567 4.907 4.340 -0.000 0.000 0.274 62 L C -1.086 175.436 176.870 -0.581 0.000 1.007 62 L CA -0.534 54.140 54.840 -0.277 0.000 0.818 62 L CB 1.632 43.594 42.059 -0.161 0.000 1.284 62 L HN 0.467 nan 8.230 nan 0.000 0.424 63 F N -0.250 119.653 119.950 -0.078 0.000 2.613 63 F HA 0.742 5.269 4.527 -0.000 0.000 0.314 63 F C 0.444 176.204 175.800 -0.068 0.000 1.075 63 F CA -0.737 57.211 58.000 -0.088 0.000 0.945 63 F CB 1.657 40.580 39.000 -0.129 0.000 1.310 63 F HN 0.414 nan 8.300 nan 0.000 0.467 64 R N 0.902 121.487 120.500 0.142 0.000 2.338 64 R HA 0.908 5.248 4.340 -0.000 0.000 0.317 64 R C -1.264 175.071 176.300 0.058 0.000 0.968 64 R CA -0.385 55.755 56.100 0.066 0.000 0.849 64 R CB 0.844 31.162 30.300 0.029 0.000 1.128 64 R HN 1.231 nan 8.270 nan 0.000 0.448 65 A N 2.013 124.850 122.820 0.029 0.000 2.429 65 A HA 0.528 4.848 4.320 -0.000 0.000 0.289 65 A C -1.511 176.078 177.584 0.007 0.000 1.043 65 A CA -0.611 51.433 52.037 0.012 0.000 0.722 65 A CB 1.455 20.448 19.000 -0.013 0.000 1.243 65 A HN 0.771 nan 8.150 nan 0.000 0.415 66 D N 2.757 123.161 120.400 0.008 0.000 2.232 66 D HA 0.301 4.941 4.640 -0.000 0.000 0.242 66 D C 1.334 177.650 176.300 0.026 0.000 1.093 66 D CA -0.044 53.956 54.000 -0.001 0.000 0.845 66 D CB 1.931 42.722 40.800 -0.014 0.000 1.124 66 D HN 0.507 nan 8.370 nan 0.000 0.467 67 V N 1.830 121.765 119.914 0.034 0.000 3.141 67 V HA -0.095 4.025 4.120 -0.000 0.000 0.265 67 V C 1.931 178.082 176.094 0.094 0.000 1.126 67 V CA 1.706 64.050 62.300 0.074 0.000 1.141 67 V CB -1.073 30.806 31.823 0.092 0.000 0.743 67 V HN 0.666 nan 8.190 nan 0.000 0.492 68 T N -2.942 111.652 114.554 0.067 0.000 3.088 68 T HA 0.045 4.395 4.350 -0.000 0.000 0.259 68 T C 0.913 175.655 174.700 0.069 0.000 1.122 68 T CA 0.324 62.470 62.100 0.077 0.000 1.095 68 T CB -0.249 68.644 68.868 0.042 0.000 0.930 68 T HN 0.505 nan 8.240 nan 0.000 0.508 69 Q N 1.912 121.747 119.800 0.057 0.000 2.466 69 Q HA 0.289 4.629 4.340 -0.000 0.000 0.242 69 Q C -0.011 176.025 176.000 0.061 0.000 1.046 69 Q CA -0.361 55.472 55.803 0.049 0.000 0.841 69 Q CB 1.439 30.195 28.738 0.031 0.000 1.193 69 Q HN 0.363 nan 8.270 nan 0.000 0.508 70 D N 2.399 122.840 120.400 0.068 0.000 2.133 70 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 70 D C 1.790 178.123 176.300 0.056 0.000 0.997 70 D CA 1.945 55.988 54.000 0.072 0.000 0.840 70 D CB 0.390 41.232 40.800 0.070 0.000 0.947 70 D HN 0.742 nan 8.370 nan 0.000 0.452 71 E N 1.653 121.879 120.200 0.043 0.000 2.058 71 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 71 E C 1.912 178.535 176.600 0.038 0.000 0.997 71 E CA 1.609 58.031 56.400 0.036 0.000 0.801 71 E CB -0.950 28.766 29.700 0.027 0.000 0.746 71 E HN 0.511 nan 8.360 nan 0.000 0.450 72 E N -0.050 120.173 120.200 0.038 0.000 2.110 72 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 72 E C 2.377 179.003 176.600 0.043 0.000 0.988 72 E CA 1.064 57.484 56.400 0.035 0.000 0.804 72 E CB -0.214 29.503 29.700 0.029 0.000 0.745 72 E HN 0.507 nan 8.360 nan 0.000 0.458 73 L N 1.225 122.492 121.223 0.073 0.000 2.083 73 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 73 L C 1.974 178.950 176.870 0.177 0.000 1.083 73 L CA 0.821 55.744 54.840 0.138 0.000 0.752 73 L CB -0.355 41.794 42.059 0.149 0.000 0.899 73 L HN 0.072 nan 8.230 nan 0.000 0.433 74 D N 0.331 120.791 120.400 0.100 0.000 2.117 74 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 74 D C 2.235 178.574 176.300 0.064 0.000 0.987 74 D CA 1.510 55.558 54.000 0.081 0.000 0.829 74 D CB 0.035 40.862 40.800 0.045 0.000 0.961 74 D HN 0.311 nan 8.370 nan 0.000 0.460 75 A N 0.918 123.759 122.820 0.036 0.000 1.902 75 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 75 A C 2.191 179.736 177.584 -0.066 0.000 1.181 75 A CA 1.034 53.076 52.037 0.007 0.000 0.623 75 A CB -0.695 18.317 19.000 0.019 0.000 0.818 75 A HN 0.251 nan 8.150 nan 0.000 0.443 76 L N -1.482 119.664 121.223 -0.129 0.000 2.017 76 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 76 L C 2.023 178.528 176.870 -0.609 0.000 1.073 76 L CA 2.045 56.614 54.840 -0.451 0.000 0.745 76 L CB -0.670 41.124 42.059 -0.443 0.000 0.894 76 L HN 0.325 nan 8.230 nan 0.000 0.432 77 F N -0.535 119.268 119.950 -0.245 0.000 2.661 77 F HA 0.128 4.655 4.527 -0.000 0.000 0.298 77 F C 2.303 178.009 175.800 -0.157 0.000 1.137 77 F CA 0.632 58.511 58.000 -0.201 0.000 1.454 77 F CB -0.679 38.248 39.000 -0.121 0.000 1.103 77 F HN 0.200 nan 8.300 nan 0.000 0.577 78 A N 0.204 123.023 122.820 -0.001 0.000 1.898 78 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 78 A C 2.557 180.109 177.584 -0.053 0.000 1.183 78 A CA 1.430 53.462 52.037 -0.009 0.000 0.622 78 A CB -1.411 17.594 19.000 0.008 0.000 0.824 78 A HN 0.358 nan 8.150 nan 0.000 0.444 79 G N -0.413 108.312 108.800 -0.124 0.000 2.418 79 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 79 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 79 G C 1.507 176.313 174.900 -0.157 0.000 1.158 79 G CA 1.269 46.338 45.100 -0.052 0.000 0.771 79 G HN 0.286 nan 8.290 nan 0.000 0.545 80 V N 0.739 120.380 119.914 -0.455 0.000 2.295 80 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 80 V C 2.694 178.707 176.094 -0.136 0.000 1.049 80 V CA 2.307 64.366 62.300 -0.401 0.000 1.024 80 V CB -0.394 31.174 31.823 -0.424 0.000 0.648 80 V HN 0.439 nan 8.190 nan 0.000 0.447 81 K N 0.194 120.565 120.400 -0.047 0.000 2.032 81 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 81 K C 2.270 178.888 176.600 0.030 0.000 1.048 81 K CA 2.145 58.448 56.287 0.027 0.000 0.927 81 K CB -0.218 32.303 32.500 0.034 0.000 0.712 81 K HN 0.587 nan 8.250 nan 0.000 0.441 82 E N 0.227 120.433 120.200 0.010 0.000 2.072 82 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 82 E C 1.787 178.405 176.600 0.030 0.000 0.985 82 E CA 1.374 57.788 56.400 0.023 0.000 0.801 82 E CB -0.680 29.034 29.700 0.022 0.000 0.750 82 E HN 0.589 nan 8.360 nan 0.000 0.452 83 A N -1.585 121.229 122.820 -0.009 0.000 2.021 83 A HA 0.380 4.700 4.320 -0.000 0.000 0.216 83 A C 1.918 179.581 177.584 0.131 0.000 1.163 83 A CA 1.090 53.107 52.037 -0.034 0.000 0.676 83 A CB -0.118 18.772 19.000 -0.182 0.000 0.818 83 A HN 0.501 nan 8.150 nan 0.000 0.453 84 F N -2.459 117.515 119.950 0.040 0.000 2.752 84 F HA 0.294 4.821 4.527 -0.000 0.000 0.310 84 F C 2.046 177.848 175.800 0.004 0.000 1.097 84 F CA 0.196 58.206 58.000 0.018 0.000 1.238 84 F CB 0.829 39.834 39.000 0.009 0.000 1.061 84 F HN 0.416 nan 8.300 nan 0.000 0.591 85 G N 1.136 110.048 108.800 0.188 0.000 3.444 85 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.222 85 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.222 85 G C 0.566 175.519 174.900 0.088 0.000 1.358 85 G CA 0.053 45.215 45.100 0.103 0.000 0.880 85 G HN 0.693 nan 8.290 nan 0.000 0.555 86 G N -1.219 107.639 108.800 0.097 0.000 3.086 86 G HA2 0.780 4.740 3.960 -0.000 0.000 0.282 86 G HA3 0.780 4.740 3.960 -0.000 0.000 0.282 86 G C -1.819 173.134 174.900 0.088 0.000 1.343 86 G CA 0.015 45.153 45.100 0.064 0.000 0.895 86 G HN 1.252 nan 8.290 nan 0.000 0.557 87 L N -0.569 120.672 121.223 0.030 0.000 2.472 87 L HA 0.574 4.913 4.340 -0.000 0.000 0.260 87 L C -0.367 176.439 176.870 -0.107 0.000 0.963 87 L CA -0.559 54.289 54.840 0.013 0.000 0.829 87 L CB 2.242 44.367 42.059 0.109 0.000 1.348 87 L HN 0.595 nan 8.230 nan 0.000 0.408 88 D N 1.953 122.197 120.400 -0.261 0.000 2.840 88 D HA 0.114 4.754 4.640 -0.000 0.000 0.277 88 D C -0.638 175.440 176.300 -0.370 0.000 1.066 88 D CA 1.105 54.803 54.000 -0.504 0.000 0.979 88 D CB 0.395 40.573 40.800 -1.038 0.000 1.157 88 D HN 0.427 nan 8.370 nan 0.000 0.466 89 Y N 0.533 120.839 120.300 0.010 0.000 2.393 89 Y HA 0.488 5.038 4.550 -0.000 0.000 0.341 89 Y C -0.467 175.468 175.900 0.059 0.000 0.988 89 Y CA -1.295 56.818 58.100 0.021 0.000 1.078 89 Y CB 2.132 40.593 38.460 0.001 0.000 1.203 89 Y HN -0.176 nan 8.280 nan 0.000 0.453 90 L N 4.220 125.579 121.223 0.227 0.000 2.343 90 L HA 0.624 4.964 4.340 -0.000 0.000 0.278 90 L C -1.423 175.546 176.870 0.165 0.000 0.996 90 L CA -0.692 54.261 54.840 0.188 0.000 0.831 90 L CB 1.378 43.552 42.059 0.191 0.000 1.232 90 L HN 0.465 nan 8.230 nan 0.000 0.413 91 V N 5.120 125.122 119.914 0.148 0.000 2.364 91 V HA 0.269 4.389 4.120 -0.000 0.000 0.272 91 V C -0.062 176.121 176.094 0.148 0.000 1.036 91 V CA -0.534 61.840 62.300 0.123 0.000 0.880 91 V CB 0.848 32.720 31.823 0.081 0.000 0.991 91 V HN 0.718 nan 8.190 nan 0.000 0.460 92 H N 5.476 124.581 119.070 0.059 0.000 2.741 92 H HA 0.532 5.088 4.556 -0.000 0.000 0.282 92 H C -0.024 175.334 175.328 0.050 0.000 1.122 92 H CA -0.243 55.838 56.048 0.054 0.000 1.293 92 H CB 1.257 31.047 29.762 0.047 0.000 1.415 92 H HN 0.696 nan 8.280 nan 0.000 0.472 93 A N 7.881 130.567 122.820 -0.224 0.000 3.113 93 A HA 0.324 4.644 4.320 -0.000 0.000 0.307 93 A C -0.310 177.139 177.584 -0.225 0.000 1.025 93 A CA -0.460 51.480 52.037 -0.162 0.000 1.012 93 A CB -0.326 18.651 19.000 -0.038 0.000 1.085 93 A HN 0.604 nan 8.150 nan 0.000 0.519 94 I N 0.970 121.263 120.570 -0.463 0.000 2.406 94 I HA 0.678 4.848 4.170 -0.000 0.000 0.290 94 I C 0.087 176.130 176.117 -0.123 0.000 0.999 94 I CA -0.460 60.678 61.300 -0.271 0.000 1.124 94 I CB 2.054 39.894 38.000 -0.268 0.000 1.289 94 I HN 0.367 nan 8.210 nan 0.000 0.441 95 A N 6.228 129.047 122.820 -0.003 0.000 2.547 95 A HA 0.855 5.175 4.320 -0.000 0.000 0.297 95 A C -1.720 175.953 177.584 0.149 0.000 1.056 95 A CA -0.392 51.682 52.037 0.062 0.000 0.688 95 A CB 1.744 20.767 19.000 0.038 0.000 1.282 95 A HN 0.583 nan 8.150 nan 0.000 0.400 96 F N 0.890 120.812 119.950 -0.048 0.000 2.672 96 F HA 0.689 5.216 4.527 -0.000 0.000 0.311 96 F C -0.800 174.960 175.800 -0.066 0.000 1.113 96 F CA 0.289 58.256 58.000 -0.055 0.000 0.996 96 F CB 1.584 40.563 39.000 -0.034 0.000 1.286 96 F HN 1.304 nan 8.300 nan 0.000 0.441 97 A N 5.455 127.642 122.820 -1.054 0.000 2.455 97 A HA 0.814 5.134 4.320 -0.000 0.000 0.300 97 A C -3.094 173.761 177.584 -1.216 0.000 1.040 97 A CA -1.848 49.659 52.037 -0.885 0.000 0.697 97 A CB 1.498 20.225 19.000 -0.456 0.000 1.265 97 A HN 0.414 nan 8.150 nan 0.000 0.407 98 P HA 0.100 nan 4.420 nan 0.000 0.264 98 P C 1.279 178.423 177.300 -0.259 0.000 1.183 98 P CA -0.150 62.727 63.100 -0.373 0.000 0.763 98 P CB 0.508 32.164 31.700 -0.073 0.000 0.807 99 R N 2.155 122.570 120.500 -0.143 0.000 2.103 99 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 99 R C 2.440 178.703 176.300 -0.063 0.000 1.142 99 R CA 2.098 58.142 56.100 -0.093 0.000 0.960 99 R CB -2.004 28.278 30.300 -0.030 0.000 0.858 99 R HN 0.776 nan 8.270 nan 0.000 0.439 100 E N 0.176 120.355 120.200 -0.035 0.000 2.331 100 E HA 0.030 4.380 4.350 -0.000 0.000 0.199 100 E C 1.915 178.505 176.600 -0.016 0.000 1.008 100 E CA 1.375 57.766 56.400 -0.015 0.000 0.843 100 E CB -0.520 29.181 29.700 0.002 0.000 0.761 100 E HN 0.682 nan 8.360 nan 0.000 0.507 101 A N -0.968 121.828 122.820 -0.040 0.000 2.140 101 A HA 0.319 4.639 4.320 -0.000 0.000 0.209 101 A C 2.041 179.610 177.584 -0.025 0.000 1.181 101 A CA 0.838 52.863 52.037 -0.020 0.000 0.824 101 A CB 0.214 19.198 19.000 -0.026 0.000 0.879 101 A HN 0.384 nan 8.150 nan 0.000 0.480 102 M N 0.642 120.199 119.600 -0.071 0.000 2.558 102 M HA 0.168 4.648 4.480 -0.000 0.000 0.255 102 M C -0.176 176.110 176.300 -0.023 0.000 1.113 102 M CA 0.624 55.878 55.300 -0.076 0.000 1.097 102 M CB -0.606 31.910 32.600 -0.139 0.000 1.426 102 M HN 0.196 nan 8.290 nan 0.000 0.488 103 E N 0.061 120.256 120.200 -0.009 0.000 2.232 103 E HA 0.607 4.957 4.350 -0.000 0.000 0.265 103 E C 0.780 177.396 176.600 0.027 0.000 1.001 103 E CA 0.038 56.444 56.400 0.011 0.000 0.870 103 E CB 0.948 30.651 29.700 0.006 0.000 1.175 103 E HN 0.294 nan 8.360 nan 0.000 0.407 104 G N 1.566 110.387 108.800 0.034 0.000 2.562 104 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.250 104 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.250 104 G C -0.678 174.259 174.900 0.062 0.000 1.269 104 G CA -0.122 45.002 45.100 0.040 0.000 0.919 104 G HN 0.461 nan 8.290 nan 0.000 0.574 105 R N -0.880 119.658 120.500 0.064 0.000 2.474 105 R HA 0.545 4.885 4.340 -0.000 0.000 0.295 105 R C 0.950 177.326 176.300 0.126 0.000 0.980 105 R CA -0.203 55.955 56.100 0.097 0.000 0.934 105 R CB 1.074 31.418 30.300 0.073 0.000 1.101 105 R HN 0.621 nan 8.270 nan 0.000 0.469 106 Y N 2.244 122.580 120.300 0.060 0.000 2.193 106 Y HA -0.273 4.277 4.550 0.000 0.000 0.285 106 Y C 1.715 177.666 175.900 0.085 0.000 1.166 106 Y CA 1.650 59.802 58.100 0.086 0.000 1.181 106 Y CB 0.086 38.607 38.460 0.101 0.000 0.976 106 Y HN 0.685 nan 8.280 nan 0.000 0.520 107 I N 0.085 120.623 120.570 -0.054 0.000 2.567 107 I HA -0.258 3.912 4.170 -0.000 0.000 0.257 107 I C 0.879 176.908 176.117 -0.148 0.000 1.184 107 I CA 1.530 62.738 61.300 -0.153 0.000 1.451 107 I CB -0.238 37.748 38.000 -0.023 0.000 1.089 107 I HN 0.265 nan 8.210 nan 0.000 0.441 108 D N 0.603 120.953 120.400 -0.084 0.000 2.339 108 D HA 0.037 4.676 4.640 -0.000 0.000 0.217 108 D C 0.478 176.740 176.300 -0.064 0.000 1.050 108 D CA 0.252 54.216 54.000 -0.060 0.000 0.856 108 D CB -0.013 40.776 40.800 -0.018 0.000 0.922 108 D HN 0.242 nan 8.370 nan 0.000 0.518 109 T N 1.742 116.235 114.554 -0.100 0.000 2.908 109 T HA 0.065 4.415 4.350 -0.000 0.000 0.301 109 T C 0.836 175.520 174.700 -0.026 0.000 1.019 109 T CA 0.010 62.092 62.100 -0.030 0.000 1.152 109 T CB 0.917 69.800 68.868 0.025 0.000 0.966 109 T HN -0.026 nan 8.240 nan 0.000 0.540 110 R N 1.811 122.322 120.500 0.018 0.000 2.539 110 R HA 0.239 4.579 4.340 -0.000 0.000 0.275 110 R C 1.853 178.183 176.300 0.050 0.000 1.077 110 R CA -0.719 55.389 56.100 0.013 0.000 1.097 110 R CB 0.730 31.042 30.300 0.018 0.000 1.018 110 R HN 0.634 nan 8.270 nan 0.000 0.483 111 R N 1.411 121.917 120.500 0.010 0.000 2.112 111 R HA -0.258 4.082 4.340 -0.000 0.000 0.242 111 R C 1.399 177.765 176.300 0.110 0.000 1.137 111 R CA 1.830 57.943 56.100 0.022 0.000 0.944 111 R CB 0.069 30.356 30.300 -0.021 0.000 0.857 111 R HN 0.543 nan 8.270 nan 0.000 0.435 112 Q N 0.255 120.106 119.800 0.084 0.000 2.230 112 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 112 Q C 1.530 177.605 176.000 0.126 0.000 0.963 112 Q CA 1.267 57.130 55.803 0.099 0.000 0.866 112 Q CB -0.077 28.702 28.738 0.067 0.000 0.931 112 Q HN 0.460 nan 8.270 nan 0.000 0.452 113 D N -0.711 119.762 120.400 0.123 0.000 2.103 113 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 113 D C 1.526 177.914 176.300 0.147 0.000 0.978 113 D CA 0.563 54.629 54.000 0.109 0.000 0.829 113 D CB -0.492 40.350 40.800 0.070 0.000 0.981 113 D HN 0.279 nan 8.370 nan 0.000 0.464 114 W N 1.487 122.788 121.300 0.003 0.000 2.318 114 W HA -0.180 4.481 4.660 0.000 0.000 0.313 114 W C 2.058 178.602 176.519 0.040 0.000 1.221 114 W CA 1.397 58.755 57.345 0.022 0.000 1.266 114 W CB -0.339 29.122 29.460 0.002 0.000 1.150 114 W HN -0.072 nan 8.180 nan 0.000 0.496 115 L N -0.339 121.137 121.223 0.421 0.000 2.056 115 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 115 L C 2.444 179.382 176.870 0.114 0.000 1.078 115 L CA 0.965 55.976 54.840 0.286 0.000 0.749 115 L CB -1.182 41.028 42.059 0.252 0.000 0.901 115 L HN 0.087 nan 8.230 nan 0.000 0.433 116 L N 0.155 121.449 121.223 0.119 0.000 2.079 116 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 116 L C 2.592 179.526 176.870 0.108 0.000 1.081 116 L CA 2.047 56.962 54.840 0.125 0.000 0.752 116 L CB -0.796 41.364 42.059 0.167 0.000 0.896 116 L HN 0.169 nan 8.230 nan 0.000 0.433 117 A N -1.070 121.757 122.820 0.011 0.000 1.930 117 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 117 A C 2.185 179.712 177.584 -0.096 0.000 1.175 117 A CA 1.859 53.852 52.037 -0.073 0.000 0.627 117 A CB -0.727 18.156 19.000 -0.195 0.000 0.815 117 A HN 0.441 nan 8.150 nan 0.000 0.443 118 L N -0.794 120.319 121.223 -0.183 0.000 2.313 118 L HA -0.024 4.316 4.340 -0.000 0.000 0.214 118 L C 2.359 179.231 176.870 0.002 0.000 1.119 118 L CA 1.399 56.131 54.840 -0.181 0.000 0.809 118 L CB -0.184 41.636 42.059 -0.398 0.000 0.933 118 L HN 0.560 nan 8.230 nan 0.000 0.449 119 E N -0.399 119.834 120.200 0.056 0.000 2.028 119 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 119 E C 2.156 178.870 176.600 0.189 0.000 0.984 119 E CA 1.431 57.916 56.400 0.142 0.000 0.800 119 E CB 0.143 29.911 29.700 0.113 0.000 0.758 119 E HN 0.233 nan 8.360 nan 0.000 0.448 120 V N 0.468 120.477 119.914 0.158 0.000 2.379 120 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 120 V C 2.177 178.371 176.094 0.167 0.000 1.044 120 V CA 1.870 64.270 62.300 0.166 0.000 1.036 120 V CB -0.088 31.856 31.823 0.203 0.000 0.664 120 V HN 0.204 nan 8.190 nan 0.000 0.453 121 S N -0.732 115.048 115.700 0.134 0.000 2.478 121 S HA 0.292 4.762 4.470 -0.000 0.000 0.222 121 S C 1.700 176.385 174.600 0.142 0.000 1.008 121 S CA 0.878 59.154 58.200 0.127 0.000 0.928 121 S CB 0.434 63.667 63.200 0.056 0.000 0.781 121 S HN 0.622 nan 8.310 nan 0.000 0.518 122 A N -0.234 122.649 122.820 0.105 0.000 1.971 122 A HA 0.326 4.646 4.320 -0.000 0.000 0.200 122 A C 1.597 179.218 177.584 0.061 0.000 1.658 122 A CA -0.040 52.041 52.037 0.072 0.000 0.962 122 A CB -0.918 18.107 19.000 0.041 0.000 1.053 122 A HN 0.352 nan 8.150 nan 0.000 0.533 123 Y N 2.707 123.012 120.300 0.008 0.000 2.256 123 Y HA -0.229 4.322 4.550 0.000 0.000 0.288 123 Y C 2.674 178.576 175.900 0.004 0.000 1.155 123 Y CA 1.988 60.089 58.100 0.003 0.000 1.203 123 Y CB -0.250 38.218 38.460 0.014 0.000 0.980 123 Y HN 0.398 nan 8.280 nan 0.000 0.530 124 S N -0.494 115.161 115.700 -0.075 0.000 2.442 124 S HA -0.209 4.261 4.470 -0.000 0.000 0.236 124 S C 1.949 176.412 174.600 -0.227 0.000 1.007 124 S CA 1.250 59.395 58.200 -0.093 0.000 0.965 124 S CB -0.972 62.330 63.200 0.169 0.000 0.773 124 S HN 0.465 nan 8.310 nan 0.000 0.504 125 L N 1.764 122.758 121.223 -0.382 0.000 2.027 125 L HA 0.059 4.399 4.340 -0.000 0.000 0.206 125 L C 2.493 179.142 176.870 -0.367 0.000 1.074 125 L CA 1.416 55.924 54.840 -0.553 0.000 0.745 125 L CB -0.686 41.035 42.059 -0.564 0.000 0.898 125 L HN 0.221 nan 8.230 nan 0.000 0.433 126 V N 0.161 119.840 119.914 -0.391 0.000 2.295 126 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 126 V C 2.815 178.657 176.094 -0.420 0.000 1.049 126 V CA 1.645 63.733 62.300 -0.354 0.000 1.024 126 V CB -1.565 30.068 31.823 -0.316 0.000 0.648 126 V HN 0.596 nan 8.190 nan 0.000 0.447 127 A N 0.703 123.118 122.820 -0.676 0.000 1.892 127 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 127 A C 2.394 179.809 177.584 -0.282 0.000 1.188 127 A CA 2.732 54.494 52.037 -0.459 0.000 0.631 127 A CB -0.864 17.876 19.000 -0.433 0.000 0.822 127 A HN 0.751 nan 8.150 nan 0.000 0.447 128 V N -3.249 116.531 119.914 -0.224 0.000 2.951 128 V HA 0.234 4.354 4.120 -0.000 0.000 0.255 128 V C 2.371 178.281 176.094 -0.306 0.000 1.088 128 V CA 1.469 63.661 62.300 -0.180 0.000 1.109 128 V CB -0.966 30.949 31.823 0.153 0.000 0.724 128 V HN 0.517 nan 8.190 nan 0.000 0.471 129 A N 0.681 123.363 122.820 -0.230 0.000 1.968 129 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 129 A C 2.476 179.928 177.584 -0.221 0.000 1.169 129 A CA 1.539 53.464 52.037 -0.186 0.000 0.638 129 A CB -0.592 18.327 19.000 -0.135 0.000 0.812 129 A HN 0.543 nan 8.150 nan 0.000 0.446 130 R N -0.369 119.989 120.500 -0.236 0.000 2.092 130 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 130 R C 2.155 178.290 176.300 -0.274 0.000 1.119 130 R CA 1.355 57.334 56.100 -0.202 0.000 0.970 130 R CB -0.159 30.049 30.300 -0.152 0.000 0.864 130 R HN 0.482 nan 8.270 nan 0.000 0.440 131 R N -0.734 119.487 120.500 -0.465 0.000 2.200 131 R HA 0.071 4.411 4.340 -0.000 0.000 0.208 131 R C 1.921 177.794 176.300 -0.712 0.000 1.033 131 R CA 0.881 56.598 56.100 -0.638 0.000 1.000 131 R CB 0.146 29.873 30.300 -0.955 0.000 0.906 131 R HN 0.182 nan 8.270 nan 0.000 0.462 132 A N 0.779 123.203 122.820 -0.661 0.000 2.081 132 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 132 A C 1.886 179.398 177.584 -0.120 0.000 1.158 132 A CA 0.403 52.281 52.037 -0.267 0.000 0.724 132 A CB -0.085 18.873 19.000 -0.070 0.000 0.826 132 A HN 0.324 nan 8.150 nan 0.000 0.463 133 E N 0.852 120.962 120.200 -0.149 0.000 2.065 133 E HA -0.190 4.160 4.350 -0.000 0.000 0.201 133 E C -0.655 175.908 176.600 -0.062 0.000 1.016 133 E CA 1.868 58.214 56.400 -0.091 0.000 0.818 133 E CB -0.620 29.022 29.700 -0.096 0.000 0.749 133 E HN 0.492 nan 8.360 nan 0.000 0.453 134 P HA -0.097 nan 4.420 nan 0.000 0.230 134 P C 1.229 178.519 177.300 -0.016 0.000 1.158 134 P CA 0.941 64.019 63.100 -0.038 0.000 0.769 134 P CB 0.045 31.722 31.700 -0.039 0.000 0.807 135 L N -1.460 119.760 121.223 -0.005 0.000 2.416 135 L HA 0.149 4.489 4.340 -0.000 0.000 0.216 135 L C 1.312 178.192 176.870 0.016 0.000 1.098 135 L CA -0.019 54.837 54.840 0.028 0.000 0.840 135 L CB -0.190 41.919 42.059 0.084 0.000 0.981 135 L HN -0.087 nan 8.230 nan 0.000 0.462 136 L N 1.134 122.358 121.223 0.001 0.000 2.367 136 L HA 0.147 4.487 4.340 -0.000 0.000 0.275 136 L C 0.425 177.279 176.870 -0.026 0.000 1.129 136 L CA 0.066 54.899 54.840 -0.011 0.000 0.839 136 L CB 0.570 42.624 42.059 -0.007 0.000 1.133 136 L HN 0.151 nan 8.230 nan 0.000 0.453 137 R N 1.553 122.027 120.500 -0.044 0.000 2.546 137 R HA 0.456 4.796 4.340 -0.000 0.000 0.266 137 R C 0.098 176.375 176.300 -0.038 0.000 1.086 137 R CA -0.587 55.485 56.100 -0.045 0.000 1.160 137 R CB 0.318 30.579 30.300 -0.066 0.000 1.138 137 R HN 0.646 nan 8.270 nan 0.000 0.567 138 E N 0.245 120.427 120.200 -0.031 0.000 2.452 138 E HA 0.241 4.591 4.350 -0.000 0.000 0.261 138 E C 1.157 177.746 176.600 -0.018 0.000 0.987 138 E CA 0.326 56.712 56.400 -0.022 0.000 0.926 138 E CB -0.326 29.363 29.700 -0.020 0.000 0.934 138 E HN 0.798 nan 8.360 nan 0.000 0.452 139 G N 1.247 110.044 108.800 -0.004 0.000 2.205 139 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.261 139 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.261 139 G C 1.081 176.012 174.900 0.051 0.000 0.980 139 G CA 0.768 45.878 45.100 0.016 0.000 0.632 139 G HN 1.770 nan 8.290 nan 0.000 0.533 140 G N -0.322 108.491 108.800 0.021 0.000 2.716 140 G HA2 0.633 4.593 3.960 -0.000 0.000 0.251 140 G HA3 0.633 4.593 3.960 -0.000 0.000 0.251 140 G C 0.465 175.429 174.900 0.106 0.000 1.224 140 G CA 0.431 45.556 45.100 0.041 0.000 0.891 140 G HN 1.606 nan 8.290 nan 0.000 0.561 141 G N -1.386 107.514 108.800 0.167 0.000 2.667 141 G HA2 0.508 4.468 3.960 -0.000 0.000 0.294 141 G HA3 0.508 4.468 3.960 -0.000 0.000 0.294 141 G C -1.311 173.669 174.900 0.134 0.000 1.467 141 G CA -0.817 44.366 45.100 0.138 0.000 0.852 141 G HN 0.664 nan 8.290 nan 0.000 0.521 142 I N 0.730 121.347 120.570 0.078 0.000 2.465 142 I HA 0.630 4.800 4.170 -0.000 0.000 0.291 142 I C -0.594 175.556 176.117 0.056 0.000 1.014 142 I CA -1.308 60.037 61.300 0.075 0.000 1.093 142 I CB 2.153 40.181 38.000 0.047 0.000 1.267 142 I HN 0.322 nan 8.210 nan 0.000 0.431 143 V N 5.149 125.106 119.914 0.071 0.000 2.709 143 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 143 V C -0.418 175.738 176.094 0.104 0.000 1.062 143 V CA 0.015 62.351 62.300 0.060 0.000 0.901 143 V CB 2.357 34.199 31.823 0.031 0.000 1.003 143 V HN 0.885 nan 8.190 nan 0.000 0.425 144 T N 5.658 120.275 114.554 0.105 0.000 2.883 144 T HA 0.787 5.137 4.350 -0.000 0.000 0.284 144 T C -1.275 173.492 174.700 0.113 0.000 1.041 144 T CA -0.522 61.684 62.100 0.176 0.000 1.007 144 T CB 1.457 70.462 68.868 0.228 0.000 1.220 144 T HN 0.531 nan 8.240 nan 0.000 0.552 145 L N 1.420 122.718 121.223 0.125 0.000 2.385 145 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 145 L C 0.089 177.017 176.870 0.096 0.000 0.990 145 L CA -0.431 54.457 54.840 0.080 0.000 0.821 145 L CB 2.316 44.414 42.059 0.065 0.000 1.279 145 L HN 0.722 nan 8.230 nan 0.000 0.412 146 T N 0.764 115.360 114.554 0.071 0.000 2.716 146 T HA 0.650 5.000 4.350 -0.000 0.000 0.286 146 T C -2.058 172.728 174.700 0.144 0.000 1.052 146 T CA -0.355 61.805 62.100 0.100 0.000 1.024 146 T CB 1.358 70.249 68.868 0.037 0.000 1.349 146 T HN 0.407 nan 8.240 nan 0.000 0.525 147 Y N 0.289 120.581 120.300 -0.013 0.000 2.544 147 Y HA 0.424 4.974 4.550 -0.000 0.000 0.342 147 Y C 0.203 176.121 175.900 0.031 0.000 1.062 147 Y CA -1.140 56.941 58.100 -0.033 0.000 1.023 147 Y CB 1.118 39.513 38.460 -0.108 0.000 1.308 147 Y HN 0.705 nan 8.280 nan 0.000 0.457 148 Y N 3.660 123.481 120.300 -0.798 0.000 2.219 148 Y HA -0.275 4.275 4.550 0.000 0.000 0.283 148 Y C 1.963 177.664 175.900 -0.331 0.000 1.191 148 Y CA 2.400 60.239 58.100 -0.434 0.000 1.199 148 Y CB -0.786 37.427 38.460 -0.412 0.000 0.972 148 Y HN 0.715 nan 8.280 nan 0.000 0.527 149 A N -0.705 121.826 122.820 -0.480 0.000 2.186 149 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 149 A C 2.409 179.928 177.584 -0.109 0.000 1.159 149 A CA 1.694 53.580 52.037 -0.251 0.000 0.680 149 A CB -1.112 17.811 19.000 -0.128 0.000 0.787 149 A HN 0.606 nan 8.150 nan 0.000 0.467 150 S N -0.174 115.498 115.700 -0.047 0.000 2.423 150 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 150 S C 1.489 176.074 174.600 -0.025 0.000 1.014 150 S CA 1.207 59.410 58.200 0.006 0.000 0.965 150 S CB -0.208 63.022 63.200 0.050 0.000 0.785 150 S HN 0.713 nan 8.310 nan 0.000 0.495 151 E N 0.564 120.721 120.200 -0.071 0.000 2.244 151 E HA 0.221 4.571 4.350 -0.000 0.000 0.196 151 E C 0.036 176.531 176.600 -0.174 0.000 0.939 151 E CA 0.439 56.806 56.400 -0.055 0.000 0.884 151 E CB 0.200 29.949 29.700 0.081 0.000 0.850 151 E HN 0.320 nan 8.360 nan 0.000 0.481 152 K N 1.219 121.374 120.400 -0.407 0.000 2.395 152 K HA 0.402 4.722 4.320 -0.000 0.000 0.247 152 K C -0.488 175.933 176.600 -0.298 0.000 0.973 152 K CA -0.961 55.086 56.287 -0.399 0.000 0.828 152 K CB 2.744 34.857 32.500 -0.645 0.000 1.272 152 K HN -0.181 nan 8.250 nan 0.000 0.439 153 V N 2.243 122.059 119.914 -0.164 0.000 2.421 153 V HA 0.083 4.203 4.120 -0.000 0.000 0.271 153 V C -0.005 176.062 176.094 -0.044 0.000 1.031 153 V CA -0.477 61.775 62.300 -0.079 0.000 1.032 153 V CB 0.533 32.337 31.823 -0.031 0.000 1.009 153 V HN 0.318 nan 8.190 nan 0.000 0.477 154 V N 8.337 128.250 119.914 -0.001 0.000 2.313 154 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 154 V C -2.104 174.070 176.094 0.132 0.000 1.017 154 V CA -1.924 60.425 62.300 0.081 0.000 0.823 154 V CB 1.358 33.260 31.823 0.132 0.000 1.010 154 V HN 0.727 nan 8.190 nan 0.000 0.443 155 P HA 0.254 nan 4.420 nan 0.000 0.264 155 P C 0.693 178.077 177.300 0.140 0.000 1.183 155 P CA 1.128 64.294 63.100 0.110 0.000 0.763 155 P CB 0.384 32.137 31.700 0.087 0.000 0.807 156 K N 0.786 121.266 120.400 0.134 0.000 3.583 156 K HA -0.299 4.021 4.320 -0.000 0.000 0.287 156 K C 1.310 177.997 176.600 0.146 0.000 1.269 156 K CA 1.789 58.150 56.287 0.123 0.000 0.998 156 K CB -3.320 29.244 32.500 0.106 0.000 1.284 156 K HN 0.581 nan 8.250 nan 0.000 0.472 157 Y N 1.669 122.002 120.300 0.055 0.000 2.475 157 Y HA 0.047 4.597 4.550 -0.000 0.000 0.289 157 Y C 1.503 177.418 175.900 0.026 0.000 1.121 157 Y CA 1.301 59.428 58.100 0.044 0.000 1.257 157 Y CB 0.241 38.755 38.460 0.091 0.000 1.026 157 Y HN 0.671 nan 8.280 nan 0.000 0.555 158 N N -0.680 118.089 118.700 0.114 0.000 1.109 158 N HA -0.370 4.370 4.740 -0.000 0.000 0.118 158 N C 1.350 176.866 175.510 0.010 0.000 0.684 158 N CA 1.756 54.864 53.050 0.096 0.000 0.843 158 N CB -1.420 37.166 38.487 0.165 0.000 1.169 158 N HN 0.237 nan 8.380 nan 0.000 0.616 159 V N 0.904 120.901 119.914 0.139 0.000 2.568 159 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 159 V C 2.391 178.413 176.094 -0.119 0.000 1.072 159 V CA 2.044 64.392 62.300 0.081 0.000 1.084 159 V CB -0.374 31.493 31.823 0.074 0.000 0.676 159 V HN 0.395 nan 8.190 nan 0.000 0.469 160 M N -0.354 119.134 119.600 -0.187 0.000 2.159 160 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 160 M C 2.353 178.685 176.300 0.052 0.000 1.063 160 M CA 2.077 57.241 55.300 -0.227 0.000 1.110 160 M CB -1.420 30.780 32.600 -0.666 0.000 1.374 160 M HN 0.519 nan 8.290 nan 0.000 0.411 161 A N 0.549 123.494 122.820 0.207 0.000 1.902 161 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 161 A C 1.976 179.600 177.584 0.068 0.000 1.181 161 A CA 1.279 53.481 52.037 0.275 0.000 0.623 161 A CB -0.597 18.520 19.000 0.195 0.000 0.818 161 A HN 0.412 nan 8.150 nan 0.000 0.443 162 I N -0.138 120.406 120.570 -0.043 0.000 2.353 162 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 162 I C 2.897 178.981 176.117 -0.055 0.000 1.119 162 I CA 1.306 62.573 61.300 -0.055 0.000 1.417 162 I CB -1.785 36.181 38.000 -0.056 0.000 1.078 162 I HN 0.342 nan 8.210 nan 0.000 0.421 163 A N 1.278 124.042 122.820 -0.094 0.000 1.877 163 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 163 A C 2.277 179.868 177.584 0.011 0.000 1.186 163 A CA 1.505 53.491 52.037 -0.084 0.000 0.620 163 A CB -0.401 18.541 19.000 -0.096 0.000 0.822 163 A HN 0.200 nan 8.150 nan 0.000 0.443 164 K N 0.066 120.509 120.400 0.071 0.000 2.097 164 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 164 K C 2.193 178.837 176.600 0.074 0.000 1.049 164 K CA 1.367 57.718 56.287 0.107 0.000 0.933 164 K CB -0.982 31.629 32.500 0.186 0.000 0.717 164 K HN 0.475 nan 8.250 nan 0.000 0.442 165 A N 1.295 124.150 122.820 0.058 0.000 1.933 165 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 165 A C 2.378 179.992 177.584 0.051 0.000 1.175 165 A CA 2.082 54.150 52.037 0.051 0.000 0.628 165 A CB -0.545 18.481 19.000 0.042 0.000 0.814 165 A HN 0.297 nan 8.150 nan 0.000 0.444 166 A N -0.883 121.959 122.820 0.037 0.000 2.014 166 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 166 A C 2.065 179.672 177.584 0.039 0.000 1.163 166 A CA 1.476 53.533 52.037 0.034 0.000 0.652 166 A CB -0.450 18.557 19.000 0.012 0.000 0.808 166 A HN 0.609 nan 8.150 nan 0.000 0.449 167 L N 0.155 121.405 121.223 0.044 0.000 2.027 167 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 167 L C 2.105 179.004 176.870 0.049 0.000 1.074 167 L CA 2.343 57.211 54.840 0.047 0.000 0.745 167 L CB -0.612 41.491 42.059 0.073 0.000 0.898 167 L HN 0.496 nan 8.230 nan 0.000 0.433 168 E N -0.397 119.838 120.200 0.058 0.000 2.106 168 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 168 E C 2.177 178.828 176.600 0.084 0.000 0.984 168 E CA 0.969 57.405 56.400 0.060 0.000 0.806 168 E CB -0.313 29.420 29.700 0.055 0.000 0.750 168 E HN 0.634 nan 8.360 nan 0.000 0.458 169 A N 1.150 124.026 122.820 0.093 0.000 1.908 169 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 169 A C 2.352 180.044 177.584 0.180 0.000 1.181 169 A CA 1.696 53.816 52.037 0.139 0.000 0.627 169 A CB -0.512 18.548 19.000 0.100 0.000 0.818 169 A HN 0.116 nan 8.150 nan 0.000 0.445 170 S N -0.467 115.295 115.700 0.103 0.000 2.359 170 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 170 S C 1.898 176.566 174.600 0.112 0.000 1.035 170 S CA 1.421 59.676 58.200 0.091 0.000 1.018 170 S CB -0.574 62.640 63.200 0.024 0.000 0.876 170 S HN 0.346 nan 8.310 nan 0.000 0.448 171 V N 1.569 121.530 119.914 0.078 0.000 2.324 171 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 171 V C 2.522 178.669 176.094 0.089 0.000 1.060 171 V CA 1.940 64.277 62.300 0.063 0.000 1.042 171 V CB -0.571 31.280 31.823 0.046 0.000 0.650 171 V HN 0.321 nan 8.190 nan 0.000 0.450 172 R N -1.636 118.935 120.500 0.119 0.000 2.073 172 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 172 R C 2.274 178.625 176.300 0.085 0.000 1.134 172 R CA 1.945 58.098 56.100 0.088 0.000 0.952 172 R CB -0.401 29.949 30.300 0.083 0.000 0.850 172 R HN 0.559 nan 8.270 nan 0.000 0.433 173 Y N 0.239 120.588 120.300 0.082 0.000 2.220 173 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 173 Y C 1.967 177.951 175.900 0.141 0.000 1.129 173 Y CA 1.174 59.358 58.100 0.141 0.000 1.161 173 Y CB -0.101 38.423 38.460 0.108 0.000 0.997 173 Y HN 0.014 nan 8.280 nan 0.000 0.522 174 L N -1.180 120.166 121.223 0.205 0.000 2.141 174 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 174 L C 2.604 179.508 176.870 0.057 0.000 1.094 174 L CA 0.973 55.869 54.840 0.093 0.000 0.763 174 L CB -0.804 41.278 42.059 0.038 0.000 0.908 174 L HN 0.204 nan 8.230 nan 0.000 0.437 175 A N -0.310 122.554 122.820 0.072 0.000 1.898 175 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 175 A C 2.210 179.830 177.584 0.061 0.000 1.181 175 A CA 1.514 53.581 52.037 0.050 0.000 0.620 175 A CB -0.838 18.191 19.000 0.049 0.000 0.819 175 A HN 0.503 nan 8.150 nan 0.000 0.442 176 Y N 0.928 121.200 120.300 -0.047 0.000 2.224 176 Y HA -0.138 4.412 4.550 -0.000 0.000 0.289 176 Y C 1.964 177.845 175.900 -0.031 0.000 1.146 176 Y CA 2.103 60.164 58.100 -0.065 0.000 1.182 176 Y CB -0.258 38.116 38.460 -0.143 0.000 0.983 176 Y HN 0.476 nan 8.280 nan 0.000 0.524 177 E N -0.291 119.754 120.200 -0.259 0.000 2.190 177 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 177 E C 1.836 178.314 176.600 -0.202 0.000 0.978 177 E CA 0.876 57.066 56.400 -0.350 0.000 0.839 177 E CB 0.046 29.650 29.700 -0.160 0.000 0.787 177 E HN 0.470 nan 8.360 nan 0.000 0.473 178 L N -0.123 121.032 121.223 -0.113 0.000 2.554 178 L HA 0.198 4.538 4.340 -0.000 0.000 0.225 178 L C 2.263 179.095 176.870 -0.064 0.000 1.104 178 L CA 0.105 54.898 54.840 -0.077 0.000 0.866 178 L CB -0.037 41.994 42.059 -0.047 0.000 1.047 178 L HN 0.155 nan 8.230 nan 0.000 0.468 179 G N 1.940 110.701 108.800 -0.065 0.000 2.491 179 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 179 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 179 G C -0.521 174.353 174.900 -0.044 0.000 1.180 179 G CA 0.812 45.888 45.100 -0.040 0.000 0.774 179 G HN 0.283 nan 8.290 nan 0.000 0.562 180 P HA -0.049 nan 4.420 nan 0.000 0.216 180 P C 1.723 178.998 177.300 -0.043 0.000 1.154 180 P CA 2.686 65.754 63.100 -0.054 0.000 0.865 180 P CB -0.217 31.437 31.700 -0.077 0.000 0.789 181 K N -0.536 119.836 120.400 -0.048 0.000 2.546 181 K HA 0.404 4.724 4.320 -0.000 0.000 0.198 181 K C 1.265 177.848 176.600 -0.029 0.000 1.028 181 K CA 0.612 56.876 56.287 -0.038 0.000 1.150 181 K CB -1.430 31.045 32.500 -0.042 0.000 0.876 181 K HN 0.316 nan 8.250 nan 0.000 0.508 182 G N -0.617 108.168 108.800 -0.025 0.000 2.147 182 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 182 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 182 G C 0.041 174.934 174.900 -0.011 0.000 1.005 182 G CA 0.165 45.255 45.100 -0.017 0.000 0.713 182 G HN 0.758 nan 8.290 nan 0.000 0.515 183 V N 0.920 120.826 119.914 -0.014 0.000 2.398 183 V HA 0.583 4.703 4.120 -0.000 0.000 0.286 183 V C 0.751 176.845 176.094 -0.000 0.000 1.026 183 V CA -0.842 61.456 62.300 -0.003 0.000 0.868 183 V CB 1.514 33.332 31.823 -0.009 0.000 0.982 183 V HN 0.388 nan 8.190 nan 0.000 0.443 184 R N 3.003 123.509 120.500 0.010 0.000 2.486 184 R HA 0.793 5.133 4.340 -0.000 0.000 0.286 184 R C -1.382 174.925 176.300 0.013 0.000 0.999 184 R CA -0.659 55.444 56.100 0.006 0.000 0.993 184 R CB 2.038 32.334 30.300 -0.006 0.000 1.084 184 R HN 0.503 nan 8.270 nan 0.000 0.487 185 V N 3.040 122.962 119.914 0.013 0.000 2.525 185 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 185 V C -0.508 175.598 176.094 0.020 0.000 1.034 185 V CA -0.915 61.395 62.300 0.018 0.000 0.863 185 V CB 1.674 33.507 31.823 0.017 0.000 0.999 185 V HN 0.798 nan 8.190 nan 0.000 0.423 186 N N 1.918 120.630 118.700 0.020 0.000 2.571 186 N HA 0.862 5.602 4.740 -0.000 0.000 0.273 186 N C -0.885 174.639 175.510 0.023 0.000 1.340 186 N CA -0.480 52.582 53.050 0.021 0.000 0.789 186 N CB 2.785 41.282 38.487 0.017 0.000 1.514 186 N HN 0.782 nan 8.380 nan 0.000 0.499 187 A N 0.649 123.477 122.820 0.013 0.000 2.386 187 A HA 0.696 5.016 4.320 -0.000 0.000 0.311 187 A C -0.746 176.821 177.584 -0.029 0.000 1.068 187 A CA -0.574 51.465 52.037 0.002 0.000 0.743 187 A CB 0.729 19.726 19.000 -0.006 0.000 1.258 187 A HN 0.571 nan 8.150 nan 0.000 0.429 188 I N 1.838 122.395 120.570 -0.022 0.000 2.307 188 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 188 I C 0.604 176.663 176.117 -0.097 0.000 1.021 188 I CA -0.117 61.156 61.300 -0.045 0.000 1.224 188 I CB 1.768 39.770 38.000 0.003 0.000 1.376 188 I HN 0.535 nan 8.210 nan 0.000 0.470 189 S N 6.113 121.661 115.700 -0.253 0.000 2.642 189 S HA 0.533 5.003 4.470 -0.000 0.000 0.309 189 S C 0.247 174.759 174.600 -0.146 0.000 1.125 189 S CA -0.650 57.339 58.200 -0.351 0.000 1.055 189 S CB -0.093 62.466 63.200 -1.067 0.000 1.157 189 S HN 0.654 nan 8.310 nan 0.000 0.513 190 A N 3.828 126.667 122.820 0.032 0.000 2.371 190 A HA 0.688 5.008 4.320 -0.000 0.000 0.257 190 A C 0.935 178.661 177.584 0.237 0.000 1.089 190 A CA -0.171 51.935 52.037 0.115 0.000 0.794 190 A CB 0.134 19.206 19.000 0.119 0.000 1.029 190 A HN 0.821 nan 8.150 nan 0.000 0.488 191 G N 0.677 109.601 108.800 0.206 0.000 2.616 191 G HA2 0.524 4.484 3.960 -0.000 0.000 0.268 191 G HA3 0.524 4.484 3.960 -0.000 0.000 0.268 191 G C -2.470 172.569 174.900 0.233 0.000 1.213 191 G CA -1.229 44.017 45.100 0.243 0.000 0.926 191 G HN 0.616 nan 8.290 nan 0.000 0.523 192 P HA 0.206 nan 4.420 nan 0.000 0.268 192 P C -0.334 177.251 177.300 0.475 0.000 1.205 192 P CA -0.106 63.196 63.100 0.336 0.000 0.771 192 P CB 1.320 33.093 31.700 0.121 0.000 0.858 205 T N 1.065 115.645 114.554 0.043 0.000 2.881 205 T HA -0.034 4.316 4.350 -0.000 0.000 0.270 205 T C 1.919 176.580 174.700 -0.066 0.000 1.068 205 T CA 2.728 64.793 62.100 -0.059 0.000 1.131 205 T CB -0.309 68.600 68.868 0.068 0.000 0.871 205 T HN 0.472 nan 8.240 nan 0.000 0.479 206 K N 0.426 120.808 120.400 -0.030 0.000 2.031 206 K HA 0.233 4.553 4.320 -0.000 0.000 0.205 206 K C 2.578 179.148 176.600 -0.050 0.000 1.049 206 K CA 1.902 58.180 56.287 -0.015 0.000 0.939 206 K CB -1.527 30.985 32.500 0.019 0.000 0.717 206 K HN 0.628 nan 8.250 nan 0.000 0.438 207 M N -0.426 119.119 119.600 -0.090 0.000 2.229 207 M HA 0.102 4.582 4.480 -0.000 0.000 0.264 207 M C 2.307 178.474 176.300 -0.222 0.000 1.063 207 M CA 2.077 57.298 55.300 -0.131 0.000 1.114 207 M CB -1.304 31.239 32.600 -0.095 0.000 1.387 207 M HN 0.628 nan 8.290 nan 0.000 0.420 208 Y N 1.332 121.363 120.300 -0.447 0.000 2.181 208 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 208 Y C 2.196 177.954 175.900 -0.237 0.000 1.146 208 Y CA 2.491 60.327 58.100 -0.441 0.000 1.164 208 Y CB -0.126 37.956 38.460 -0.629 0.000 0.982 208 Y HN 0.512 nan 8.280 nan 0.000 0.515 209 D N -0.582 119.794 120.400 -0.040 0.000 2.183 209 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 209 D C 2.511 178.765 176.300 -0.077 0.000 0.969 209 D CA 1.618 55.595 54.000 -0.039 0.000 0.842 209 D CB -0.294 40.513 40.800 0.011 0.000 0.957 209 D HN 0.386 nan 8.370 nan 0.000 0.484 210 R N 0.734 121.182 120.500 -0.087 0.000 2.115 210 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 210 R C 2.362 178.618 176.300 -0.074 0.000 1.100 210 R CA 0.975 57.047 56.100 -0.047 0.000 0.980 210 R CB -1.384 28.910 30.300 -0.010 0.000 0.875 210 R HN 0.184 nan 8.270 nan 0.000 0.445 211 V N 0.789 120.553 119.914 -0.249 0.000 2.307 211 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 211 V C 3.036 179.055 176.094 -0.126 0.000 1.045 211 V CA 1.706 63.836 62.300 -0.282 0.000 1.024 211 V CB -0.878 30.669 31.823 -0.460 0.000 0.651 211 V HN 0.689 nan 8.190 nan 0.000 0.449 212 A N -0.377 122.327 122.820 -0.193 0.000 1.917 212 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 212 A C 2.299 179.852 177.584 -0.052 0.000 1.182 212 A CA 3.060 55.017 52.037 -0.133 0.000 0.633 212 A CB -0.789 18.123 19.000 -0.147 0.000 0.819 212 A HN 0.658 nan 8.150 nan 0.000 0.448 213 Q N -2.196 117.587 119.800 -0.029 0.000 2.123 213 Q HA 0.123 4.463 4.340 -0.000 0.000 0.196 213 Q C 2.290 178.308 176.000 0.030 0.000 0.958 213 Q CA 2.376 58.181 55.803 0.002 0.000 0.841 213 Q CB -1.743 26.999 28.738 0.008 0.000 0.915 213 Q HN 0.860 nan 8.270 nan 0.000 0.455 214 T N -0.213 114.389 114.554 0.080 0.000 2.976 214 T HA 0.612 4.962 4.350 -0.000 0.000 0.257 214 T C 1.432 176.189 174.700 0.096 0.000 1.051 214 T CA 0.870 63.038 62.100 0.114 0.000 1.141 214 T CB -0.376 68.632 68.868 0.233 0.000 0.881 214 T HN 0.893 nan 8.240 nan 0.000 0.461 215 A N 1.849 124.760 122.820 0.151 0.000 2.498 215 A HA 0.481 4.801 4.320 -0.000 0.000 0.239 215 A C -0.984 176.611 177.584 0.020 0.000 1.068 215 A CA -0.924 51.174 52.037 0.103 0.000 0.766 215 A CB 0.198 19.270 19.000 0.120 0.000 1.003 215 A HN 0.161 nan 8.150 nan 0.000 0.497 216 P HA -0.173 nan 4.420 nan 0.000 0.217 216 P C 0.982 178.272 177.300 -0.017 0.000 1.148 216 P CA 1.237 64.321 63.100 -0.027 0.000 0.834 216 P CB 0.032 31.706 31.700 -0.043 0.000 0.783 217 L N -2.099 119.118 121.223 -0.009 0.000 2.554 217 L HA 0.118 4.458 4.340 -0.000 0.000 0.226 217 L C 0.419 177.282 176.870 -0.013 0.000 1.137 217 L CA 0.036 54.869 54.840 -0.011 0.000 0.863 217 L CB -0.375 41.679 42.059 -0.008 0.000 0.985 217 L HN -0.070 nan 8.230 nan 0.000 0.451 218 R N 1.217 121.709 120.500 -0.012 0.000 3.525 218 R HA -0.182 4.157 4.340 -0.000 0.000 0.276 218 R C -0.146 176.137 176.300 -0.028 0.000 1.116 218 R CA 0.821 56.911 56.100 -0.016 0.000 0.745 218 R CB -2.285 28.008 30.300 -0.013 0.000 1.185 218 R HN 0.696 nan 8.270 nan 0.000 0.454 219 R N -2.238 118.236 120.500 -0.042 0.000 2.728 219 R HA 0.468 4.808 4.340 -0.000 0.000 0.274 219 R C -1.124 175.111 176.300 -0.108 0.000 1.030 219 R CA -0.999 55.060 56.100 -0.068 0.000 0.876 219 R CB 0.753 31.030 30.300 -0.037 0.000 1.259 219 R HN -0.057 nan 8.270 nan 0.000 0.468 220 N N 0.065 118.660 118.700 -0.175 0.000 2.445 220 N HA 0.357 5.097 4.740 -0.000 0.000 0.264 220 N C 0.022 175.488 175.510 -0.074 0.000 1.227 220 N CA -0.658 52.257 53.050 -0.224 0.000 0.963 220 N CB 0.813 38.990 38.487 -0.517 0.000 1.188 220 N HN 0.495 nan 8.380 nan 0.000 0.491 221 I N -2.219 118.334 120.570 -0.028 0.000 3.079 221 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 221 I C 0.565 176.722 176.117 0.067 0.000 1.094 221 I CA -0.682 60.635 61.300 0.029 0.000 1.295 221 I CB 0.677 38.708 38.000 0.051 0.000 1.443 221 I HN 0.420 nan 8.210 nan 0.000 0.607 222 T N -0.521 114.074 114.554 0.068 0.000 2.952 222 T HA 0.235 4.585 4.350 -0.000 0.000 0.286 222 T C 0.603 175.355 174.700 0.086 0.000 1.024 222 T CA -0.581 61.570 62.100 0.085 0.000 1.029 222 T CB 1.781 70.689 68.868 0.066 0.000 1.094 222 T HN 0.854 nan 8.240 nan 0.000 0.515 223 Q N 0.125 119.982 119.800 0.095 0.000 2.152 223 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 223 Q C 1.921 177.964 176.000 0.071 0.000 0.985 223 Q CA 2.000 57.857 55.803 0.091 0.000 0.863 223 Q CB -0.103 28.695 28.738 0.099 0.000 0.904 223 Q HN 0.911 nan 8.270 nan 0.000 0.422 224 E N -0.122 120.115 120.200 0.061 0.000 2.150 224 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 224 E C 1.570 178.189 176.600 0.032 0.000 0.985 224 E CA 0.787 57.212 56.400 0.042 0.000 0.814 224 E CB 0.157 29.881 29.700 0.038 0.000 0.752 224 E HN 0.426 nan 8.360 nan 0.000 0.466 225 E N -0.431 119.792 120.200 0.038 0.000 2.204 225 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 225 E C 1.970 178.589 176.600 0.032 0.000 0.989 225 E CA 0.841 57.258 56.400 0.029 0.000 0.824 225 E CB 0.339 30.058 29.700 0.032 0.000 0.756 225 E HN 0.126 nan 8.360 nan 0.000 0.477 226 V N 0.195 120.135 119.914 0.043 0.000 2.407 226 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 226 V C 2.288 178.402 176.094 0.032 0.000 1.041 226 V CA 1.701 64.027 62.300 0.044 0.000 1.040 226 V CB -0.767 31.090 31.823 0.057 0.000 0.671 226 V HN 0.368 nan 8.190 nan 0.000 0.455 227 G N 0.642 109.457 108.800 0.025 0.000 2.459 227 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 227 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 227 G C 1.439 176.342 174.900 0.006 0.000 1.183 227 G CA 1.084 46.186 45.100 0.004 0.000 0.776 227 G HN 0.492 nan 8.290 nan 0.000 0.552 228 N N 0.256 118.964 118.700 0.013 0.000 2.094 228 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 228 N C 2.067 177.606 175.510 0.050 0.000 1.023 228 N CA 1.157 54.220 53.050 0.021 0.000 0.857 228 N CB -0.475 38.017 38.487 0.008 0.000 1.013 228 N HN 0.296 nan 8.380 nan 0.000 0.426 229 L N 0.834 122.086 121.223 0.047 0.000 2.056 229 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 229 L C 2.083 179.017 176.870 0.107 0.000 1.078 229 L CA 1.757 56.649 54.840 0.086 0.000 0.749 229 L CB -1.089 41.004 42.059 0.058 0.000 0.901 229 L HN 0.141 nan 8.230 nan 0.000 0.433 230 G N -0.326 108.502 108.800 0.047 0.000 2.418 230 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 230 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 230 G C 1.586 176.464 174.900 -0.037 0.000 1.158 230 G CA 0.996 46.100 45.100 0.007 0.000 0.771 230 G HN 0.433 nan 8.290 nan 0.000 0.545 231 L N -0.149 121.060 121.223 -0.024 0.000 2.012 231 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 231 L C 2.502 179.341 176.870 -0.052 0.000 1.073 231 L CA 2.145 56.946 54.840 -0.064 0.000 0.748 231 L CB -0.720 41.325 42.059 -0.023 0.000 0.891 231 L HN 0.256 nan 8.230 nan 0.000 0.431 232 F N -0.413 119.483 119.950 -0.091 0.000 2.102 232 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 232 F C 2.036 177.787 175.800 -0.082 0.000 1.105 232 F CA 1.893 59.849 58.000 -0.073 0.000 1.239 232 F CB -0.258 38.716 39.000 -0.043 0.000 0.991 232 F HN 0.068 nan 8.300 nan 0.000 0.474 233 L N -0.020 121.102 121.223 -0.169 0.000 2.083 233 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 233 L C 2.343 179.033 176.870 -0.301 0.000 1.083 233 L CA 1.107 55.788 54.840 -0.265 0.000 0.752 233 L CB -0.586 41.447 42.059 -0.042 0.000 0.899 233 L HN 0.280 nan 8.230 nan 0.000 0.433 234 L N -0.987 120.047 121.223 -0.315 0.000 2.179 234 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 234 L C 1.739 178.322 176.870 -0.479 0.000 1.096 234 L CA 0.057 54.623 54.840 -0.457 0.000 0.779 234 L CB -0.350 41.248 42.059 -0.770 0.000 0.922 234 L HN 0.287 nan 8.230 nan 0.000 0.443 235 S N 0.039 115.495 115.700 -0.407 0.000 2.580 235 S HA 0.079 4.549 4.470 -0.000 0.000 0.266 235 S C -1.742 172.739 174.600 -0.198 0.000 1.354 235 S CA -0.953 57.096 58.200 -0.252 0.000 1.008 235 S CB 0.241 63.333 63.200 -0.179 0.000 0.898 235 S HN -0.058 nan 8.310 nan 0.000 0.555 236 P HA 0.149 nan 4.420 nan 0.000 0.242 236 P C 0.997 178.229 177.300 -0.113 0.000 1.197 236 P CA 0.365 63.420 63.100 -0.076 0.000 0.765 236 P CB -0.104 31.585 31.700 -0.019 0.000 0.936 237 L N -1.042 120.084 121.223 -0.163 0.000 2.291 237 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 237 L C 1.657 178.355 176.870 -0.286 0.000 1.120 237 L CA 0.993 55.762 54.840 -0.120 0.000 0.799 237 L CB -0.534 41.554 42.059 0.048 0.000 0.925 237 L HN -0.027 nan 8.230 nan 0.000 0.446 238 A N -0.915 121.554 122.820 -0.585 0.000 2.713 238 A HA 0.175 4.495 4.320 -0.000 0.000 0.296 238 A C 1.771 179.209 177.584 -0.244 0.000 1.255 238 A CA 0.230 51.929 52.037 -0.564 0.000 0.955 238 A CB -0.201 18.199 19.000 -1.000 0.000 1.149 238 A HN 0.333 nan 8.150 nan 0.000 0.538 239 S N -1.162 114.449 115.700 -0.149 0.000 2.442 239 S HA -0.066 4.404 4.470 -0.000 0.000 0.236 239 S C 1.561 176.134 174.600 -0.045 0.000 1.007 239 S CA 1.337 59.490 58.200 -0.078 0.000 0.965 239 S CB -0.329 62.842 63.200 -0.048 0.000 0.773 239 S HN 0.713 nan 8.310 nan 0.000 0.504 240 G N 0.463 109.244 108.800 -0.033 0.000 3.141 240 G HA2 0.435 4.395 3.960 -0.000 0.000 0.218 240 G HA3 0.435 4.395 3.960 -0.000 0.000 0.218 240 G C 0.215 175.115 174.900 -0.000 0.000 1.170 240 G CA -0.397 44.698 45.100 -0.007 0.000 0.769 240 G HN 0.533 nan 8.290 nan 0.000 0.546 241 I N 0.983 121.543 120.570 -0.016 0.000 2.355 241 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 241 I C -0.323 175.790 176.117 -0.006 0.000 0.999 241 I CA -0.304 60.998 61.300 0.003 0.000 1.163 241 I CB 2.187 40.197 38.000 0.017 0.000 1.316 241 I HN -0.121 nan 8.210 nan 0.000 0.454 242 T N 3.155 117.715 114.554 0.010 0.000 2.853 242 T HA 0.551 4.901 4.350 -0.000 0.000 0.311 242 T C 0.458 175.171 174.700 0.022 0.000 1.307 242 T CA 0.355 62.462 62.100 0.012 0.000 1.019 242 T CB 1.607 70.481 68.868 0.008 0.000 1.264 242 T HN 0.943 nan 8.240 nan 0.000 0.497 243 G N 2.112 110.927 108.800 0.025 0.000 2.155 243 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.257 243 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.257 243 G C -0.148 174.772 174.900 0.034 0.000 0.983 243 G CA 0.522 45.640 45.100 0.030 0.000 0.676 243 G HN 0.713 nan 8.290 nan 0.000 0.528 244 E N -0.423 119.798 120.200 0.035 0.000 2.248 244 E HA 0.581 4.931 4.350 -0.000 0.000 0.272 244 E C 0.018 176.637 176.600 0.032 0.000 1.008 244 E CA -0.790 55.635 56.400 0.043 0.000 0.856 244 E CB 2.106 31.837 29.700 0.053 0.000 1.120 244 E HN 0.181 nan 8.360 nan 0.000 0.397 245 V N 2.281 122.216 119.914 0.034 0.000 2.311 245 V HA 0.187 4.307 4.120 -0.000 0.000 0.275 245 V C -0.065 176.024 176.094 -0.008 0.000 1.022 245 V CA -0.760 61.525 62.300 -0.024 0.000 0.830 245 V CB 1.246 33.043 31.823 -0.043 0.000 1.012 245 V HN 0.347 nan 8.190 nan 0.000 0.452 246 V N 5.460 125.354 119.914 -0.033 0.000 2.439 246 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 246 V C -0.626 175.424 176.094 -0.074 0.000 1.039 246 V CA -0.740 61.576 62.300 0.026 0.000 0.913 246 V CB 1.260 33.119 31.823 0.060 0.000 0.983 246 V HN 0.687 nan 8.190 nan 0.000 0.460 247 Y N 3.159 123.403 120.300 -0.094 0.000 2.341 247 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 247 Y C 0.334 176.200 175.900 -0.057 0.000 0.997 247 Y CA -0.568 57.444 58.100 -0.145 0.000 1.149 247 Y CB 1.585 39.818 38.460 -0.379 0.000 1.171 247 Y HN 0.416 nan 8.280 nan 0.000 0.494 248 V N 3.323 123.283 119.914 0.077 0.000 2.239 248 V HA 0.234 4.354 4.120 -0.000 0.000 0.267 248 V C -0.379 175.775 176.094 0.100 0.000 1.056 248 V CA -0.580 61.766 62.300 0.076 0.000 0.830 248 V CB 0.336 32.190 31.823 0.051 0.000 1.090 248 V HN 0.855 nan 8.190 nan 0.000 0.459 249 D N 3.102 123.577 120.400 0.125 0.000 2.651 249 D HA 0.269 4.909 4.640 -0.000 0.000 0.280 249 D C 0.869 177.235 176.300 0.110 0.000 1.496 249 D CA 0.106 54.187 54.000 0.136 0.000 0.792 249 D CB 0.593 41.515 40.800 0.203 0.000 1.144 249 D HN 0.752 nan 8.370 nan 0.000 0.470 250 A N -0.021 122.842 122.820 0.072 0.000 2.829 250 A HA 0.037 4.357 4.320 -0.000 0.000 0.267 250 A C 1.813 179.424 177.584 0.044 0.000 1.370 250 A CA 1.572 53.635 52.037 0.043 0.000 0.900 250 A CB -2.121 16.892 19.000 0.022 0.000 1.044 250 A HN 1.655 nan 8.150 nan 0.000 0.691 251 G N -3.495 105.342 108.800 0.062 0.000 2.157 251 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.248 251 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.248 251 G C 0.744 175.620 174.900 -0.041 0.000 0.979 251 G CA 1.396 46.498 45.100 0.003 0.000 0.650 251 G HN 1.936 nan 8.290 nan 0.000 0.529 252 Y N 1.917 122.173 120.300 -0.073 0.000 2.069 252 Y HA -0.300 4.250 4.550 -0.000 0.000 0.278 252 Y C 2.741 178.490 175.900 -0.252 0.000 1.175 252 Y CA 2.821 60.853 58.100 -0.114 0.000 1.134 252 Y CB -0.278 38.146 38.460 -0.059 0.000 0.965 252 Y HN 0.677 nan 8.280 nan 0.000 0.498 253 H N 0.657 119.368 119.070 -0.598 0.000 2.521 253 H HA -0.099 4.457 4.556 -0.000 0.000 0.286 253 H C 1.870 176.709 175.328 -0.816 0.000 1.034 253 H CA 1.517 56.836 56.048 -1.216 0.000 1.278 253 H CB -1.101 27.658 29.762 -1.671 0.000 1.386 253 H HN 0.666 nan 8.280 nan 0.000 0.567 254 I N -1.890 118.014 120.570 -1.110 0.000 3.428 254 I HA 0.082 4.252 4.170 -0.000 0.000 0.286 254 I C 0.181 176.010 176.117 -0.479 0.000 1.287 254 I CA -0.126 60.689 61.300 -0.808 0.000 1.396 254 I CB -0.138 37.506 38.000 -0.593 0.000 1.062 254 I HN -0.104 nan 8.210 nan 0.000 0.471 255 M N 2.576 121.888 119.600 -0.481 0.000 2.235 255 M HA 0.416 4.896 4.480 -0.000 0.000 0.351 255 M C 0.540 176.678 176.300 -0.271 0.000 1.178 255 M CA -0.019 55.072 55.300 -0.348 0.000 1.143 255 M CB 0.618 32.991 32.600 -0.378 0.000 1.530 255 M HN 0.200 nan 8.290 nan 0.000 0.461 256 G N 0.000 108.694 108.800 -0.177 0.000 5.446 256 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 256 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 256 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925