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 2r1y_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTITSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERXXGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 0.770 121.352 120.570 0.020 0.000 2.328 2 I HA 0.330 4.511 4.170 0.019 0.000 0.287 2 I C -0.206 175.918 176.117 0.012 0.000 1.012 2 I CA -1.068 60.239 61.300 0.011 0.000 1.195 2 I CB 1.613 39.618 38.000 0.009 0.000 1.350 2 I HN 0.098 nan 8.210 nan 0.000 0.464 3 V N 7.278 127.200 119.914 0.014 0.000 2.432 3 V HA 0.366 4.497 4.120 0.019 0.000 0.275 3 V C 0.340 176.450 176.094 0.026 0.000 1.043 3 V CA -0.368 61.946 62.300 0.023 0.000 0.925 3 V CB 1.340 33.178 31.823 0.025 0.000 0.985 3 V HN 0.576 nan 8.190 nan 0.000 0.466 4 M N 4.035 123.655 119.600 0.033 0.000 2.227 4 M HA 0.527 5.019 4.480 0.019 0.000 0.335 4 M C -0.358 175.979 176.300 0.061 0.000 1.053 4 M CA -0.101 55.221 55.300 0.036 0.000 0.973 4 M CB 1.424 34.033 32.600 0.016 0.000 1.623 4 M HN 0.577 nan 8.290 nan 0.000 0.434 5 S N 2.689 118.429 115.700 0.067 0.000 2.536 5 S HA 0.663 5.145 4.470 0.019 0.000 0.287 5 S C -0.674 173.984 174.600 0.096 0.000 1.101 5 S CA -0.864 57.383 58.200 0.080 0.000 0.950 5 S CB 2.587 65.828 63.200 0.068 0.000 1.056 5 S HN 0.590 nan 8.310 nan 0.000 0.481 6 Q N 0.856 120.721 119.800 0.108 0.000 2.387 6 Q HA 0.776 5.127 4.340 0.019 0.000 0.273 6 Q C -1.009 175.063 176.000 0.120 0.000 1.089 6 Q CA -0.718 55.167 55.803 0.136 0.000 0.824 6 Q CB 2.256 31.089 28.738 0.158 0.000 1.367 6 Q HN 0.577 nan 8.270 nan 0.000 0.443 7 S N 1.104 116.885 115.700 0.135 0.000 2.536 7 S HA 0.625 5.106 4.470 0.019 0.000 0.271 7 S C -2.689 171.972 174.600 0.102 0.000 1.134 7 S CA -1.399 56.862 58.200 0.101 0.000 0.897 7 S CB 1.480 64.730 63.200 0.083 0.000 1.094 7 S HN 0.360 nan 8.310 nan 0.000 0.473 8 P HA 0.337 nan 4.420 nan 0.000 0.277 8 P C 0.324 177.663 177.300 0.065 0.000 1.271 8 P CA -0.364 62.771 63.100 0.060 0.000 0.795 8 P CB 0.561 32.288 31.700 0.045 0.000 1.101 9 S N -0.863 114.869 115.700 0.053 0.000 2.383 9 S HA -0.012 4.470 4.470 0.019 0.000 0.227 9 S C 1.035 175.664 174.600 0.049 0.000 1.026 9 S CA 1.240 59.470 58.200 0.050 0.000 0.981 9 S CB -0.401 62.824 63.200 0.041 0.000 0.818 9 S HN 0.795 nan 8.310 nan 0.000 0.472 10 S N -0.102 115.627 115.700 0.047 0.000 2.588 10 S HA 0.750 5.232 4.470 0.019 0.000 0.269 10 S C -1.149 173.481 174.600 0.049 0.000 1.157 10 S CA -1.172 57.059 58.200 0.052 0.000 0.824 10 S CB 1.710 64.938 63.200 0.047 0.000 1.126 10 S HN 0.513 nan 8.310 nan 0.000 0.464 11 L N -1.876 119.381 121.223 0.056 0.000 2.775 11 L HA 1.016 5.368 4.340 0.019 0.000 0.263 11 L C -1.471 175.438 176.870 0.066 0.000 1.017 11 L CA -1.266 53.604 54.840 0.050 0.000 0.891 11 L CB 1.142 43.221 42.059 0.034 0.000 1.482 11 L HN 1.177 nan 8.230 nan 0.000 0.410 12 A N 1.225 124.085 122.820 0.066 0.000 2.371 12 A HA 0.872 5.203 4.320 0.019 0.000 0.311 12 A C -1.303 176.314 177.584 0.054 0.000 1.068 12 A CA -0.595 51.493 52.037 0.084 0.000 0.744 12 A CB 2.036 21.115 19.000 0.133 0.000 1.239 12 A HN 1.111 nan 8.150 nan 0.000 0.435 13 V N 1.907 121.843 119.914 0.038 0.000 2.841 13 V HA 0.648 4.779 4.120 0.019 0.000 0.310 13 V C -0.084 176.005 176.094 -0.007 0.000 1.090 13 V CA -0.375 61.930 62.300 0.007 0.000 0.930 13 V CB 2.460 34.273 31.823 -0.016 0.000 1.014 13 V HN 1.008 nan 8.190 nan 0.000 0.425 14 S N 4.049 119.737 115.700 -0.019 0.000 2.580 14 S HA 0.657 5.138 4.470 0.019 0.000 0.274 14 S C 0.370 174.942 174.600 -0.047 0.000 1.329 14 S CA 0.128 58.305 58.200 -0.039 0.000 1.036 14 S CB 1.376 64.555 63.200 -0.035 0.000 0.919 14 S HN 1.435 nan 8.310 nan 0.000 0.515 15 A N 1.553 124.339 122.820 -0.056 0.000 2.565 15 A HA 0.453 4.784 4.320 0.019 0.000 0.237 15 A C 1.557 179.109 177.584 -0.053 0.000 1.053 15 A CA 0.424 52.428 52.037 -0.055 0.000 0.755 15 A CB -1.056 17.911 19.000 -0.055 0.000 0.980 15 A HN 1.813 nan 8.150 nan 0.000 0.506 16 G N 1.076 109.840 108.800 -0.059 0.000 2.225 16 G HA2 -0.187 3.784 3.960 0.019 0.000 0.254 16 G HA3 -0.187 3.784 3.960 0.019 0.000 0.254 16 G C 0.136 174.998 174.900 -0.063 0.000 0.988 16 G CA 0.476 45.541 45.100 -0.059 0.000 0.625 16 G HN 0.845 nan 8.290 nan 0.000 0.527 17 E N 0.252 120.414 120.200 -0.064 0.000 2.280 17 E HA 0.455 4.816 4.350 0.019 0.000 0.261 17 E C 0.060 176.610 176.600 -0.085 0.000 1.088 17 E CA -0.729 55.633 56.400 -0.063 0.000 0.915 17 E CB 1.189 30.860 29.700 -0.049 0.000 1.141 17 E HN 0.295 nan 8.360 nan 0.000 0.433 18 K N 0.702 121.053 120.400 -0.082 0.000 2.174 18 K HA 0.307 4.638 4.320 0.019 0.000 0.275 18 K C -0.990 175.548 176.600 -0.104 0.000 1.015 18 K CA -0.375 55.850 56.287 -0.102 0.000 0.933 18 K CB 0.886 33.334 32.500 -0.086 0.000 1.025 18 K HN 0.136 nan 8.250 nan 0.000 0.463 19 V N 2.894 122.723 119.914 -0.141 0.000 2.555 19 V HA 0.359 4.490 4.120 0.019 0.000 0.302 19 V C -0.575 175.424 176.094 -0.158 0.000 1.038 19 V CA -0.694 61.520 62.300 -0.143 0.000 0.887 19 V CB 1.985 33.697 31.823 -0.185 0.000 0.991 19 V HN 0.854 nan 8.190 nan 0.000 0.434 20 T N 6.527 121.008 114.554 -0.121 0.000 2.879 20 T HA 0.705 5.066 4.350 0.019 0.000 0.290 20 T C -0.473 174.175 174.700 -0.086 0.000 0.993 20 T CA -0.459 61.575 62.100 -0.111 0.000 0.975 20 T CB 1.155 69.983 68.868 -0.067 0.000 0.981 20 T HN 0.746 nan 8.240 nan 0.000 0.439 21 M N 1.002 120.539 119.600 -0.104 0.000 2.550 21 M HA 0.853 5.345 4.480 0.019 0.000 0.292 21 M C -0.652 175.710 176.300 0.105 0.000 1.221 21 M CA -0.912 54.383 55.300 -0.007 0.000 0.873 21 M CB 2.437 35.027 32.600 -0.015 0.000 1.727 21 M HN 0.505 nan 8.290 nan 0.000 0.459 22 S N 0.822 116.653 115.700 0.218 0.000 2.638 22 S HA 0.858 5.339 4.470 0.019 0.000 0.302 22 S C -1.094 173.740 174.600 0.391 0.000 1.096 22 S CA -0.741 57.643 58.200 0.307 0.000 0.953 22 S CB 2.030 65.337 63.200 0.178 0.000 1.107 22 S HN 1.103 nan 8.310 nan 0.000 0.503 23 c N 1.871 120.706 118.600 0.391 0.000 2.551 23 c HA 0.749 5.330 4.570 0.019 0.000 0.332 23 c C -0.963 173.285 174.090 0.264 0.000 1.139 23 c CA -0.426 56.061 56.329 0.263 0.000 1.328 23 c CB 0.483 43.030 42.510 0.063 0.000 1.903 23 c HN 1.107 nan 8.230 nan 0.000 0.459 24 K N 3.963 124.466 120.400 0.173 0.000 2.270 24 K HA 0.734 5.065 4.320 0.019 0.000 0.255 24 K C -0.253 176.423 176.600 0.126 0.000 0.936 24 K CA -0.045 56.332 56.287 0.151 0.000 0.809 24 K CB 1.684 34.238 32.500 0.091 0.000 1.131 24 K HN 0.885 nan 8.250 nan 0.000 0.427 25 S N 1.049 116.835 115.700 0.143 0.000 2.549 25 S HA 0.146 4.627 4.470 0.019 0.000 0.297 25 S C 0.838 175.462 174.600 0.039 0.000 1.115 25 S CA -0.622 57.627 58.200 0.081 0.000 1.059 25 S CB 1.624 64.882 63.200 0.098 0.000 1.046 25 S HN 0.674 nan 8.310 nan 0.000 0.506 26 S N 0.901 116.609 115.700 0.014 0.000 2.522 26 S HA 0.071 4.552 4.470 0.019 0.000 0.227 26 S C 0.422 175.008 174.600 -0.024 0.000 0.986 26 S CA 0.121 58.321 58.200 -0.000 0.000 0.929 26 S CB -0.452 62.750 63.200 0.003 0.000 0.769 26 S HN 0.792 nan 8.310 nan 0.000 0.529 27 Q N 0.752 120.522 119.800 -0.050 0.000 2.421 27 Q HA 0.485 4.836 4.340 0.019 0.000 0.280 27 Q C -1.051 174.861 176.000 -0.148 0.000 1.085 27 Q CA -0.581 55.157 55.803 -0.109 0.000 0.807 27 Q CB 2.222 30.864 28.738 -0.159 0.000 1.405 27 Q HN 0.272 nan 8.270 nan 0.000 0.419 28 S N 1.480 117.073 115.700 -0.177 0.000 2.552 28 S HA 0.160 4.641 4.470 0.019 0.000 0.289 28 S C 0.307 174.688 174.600 -0.366 0.000 1.304 28 S CA 0.016 58.113 58.200 -0.170 0.000 1.063 28 S CB 0.138 63.256 63.200 -0.137 0.000 0.848 28 S HN 0.494 nan 8.310 nan 0.000 0.499 29 L N 3.674 124.819 121.223 -0.131 0.000 2.630 29 L HA 0.422 4.773 4.340 0.019 0.000 0.170 29 L C 0.847 177.735 176.870 0.031 0.000 1.724 29 L CA -1.120 53.640 54.840 -0.132 0.000 3.098 29 L CB -0.540 41.567 42.059 0.080 0.000 2.970 29 L HN 0.622 nan 8.230 nan 0.000 0.834 30 K N 0.984 121.385 120.400 0.001 0.000 2.452 30 K HA -0.242 4.089 4.320 0.019 0.000 0.247 30 K C -0.593 176.125 176.600 0.197 0.000 1.088 30 K CA 0.766 57.085 56.287 0.053 0.000 1.102 30 K CB -0.413 32.015 32.500 -0.120 0.000 0.699 30 K HN 0.362 nan 8.250 nan 0.000 0.420 31 N N 1.341 120.221 118.700 0.299 0.000 2.419 31 N HA 0.105 4.857 4.740 0.019 0.000 0.264 31 N C -0.936 174.879 175.510 0.507 0.000 1.031 31 N CA -0.317 52.944 53.050 0.351 0.000 0.951 31 N CB 0.528 39.282 38.487 0.446 0.000 1.101 31 N HN 0.364 nan 8.380 nan 0.000 0.488 32 Y N 3.272 123.698 120.300 0.210 0.000 2.667 32 Y HA 0.187 4.748 4.550 0.019 0.000 0.340 32 Y C -0.157 175.730 175.900 -0.021 0.000 1.303 32 Y CA -0.578 57.630 58.100 0.181 0.000 1.769 32 Y CB 0.296 38.880 38.460 0.206 0.000 1.804 32 Y HN 0.268 nan 8.280 nan 0.000 0.451 33 L N 2.285 123.521 121.223 0.022 0.000 2.439 33 L HA 0.755 5.106 4.340 0.019 0.000 0.270 33 L C -1.216 175.531 176.870 -0.206 0.000 0.972 33 L CA -0.246 54.403 54.840 -0.318 0.000 0.836 33 L CB 1.441 42.918 42.059 -0.970 0.000 1.255 33 L HN 0.357 nan 8.230 nan 0.000 0.404 34 A N 4.340 127.020 122.820 -0.232 0.000 2.384 34 A HA 0.832 5.163 4.320 0.019 0.000 0.312 34 A C -2.088 175.306 177.584 -0.316 0.000 1.113 34 A CA -0.514 51.416 52.037 -0.179 0.000 0.779 34 A CB 1.132 20.045 19.000 -0.145 0.000 1.307 34 A HN 0.730 nan 8.150 nan 0.000 0.436 35 W N 0.099 121.265 121.300 -0.224 0.000 2.587 35 W HA 0.649 5.319 4.660 0.017 0.000 0.324 35 W C -1.270 175.030 176.519 -0.365 0.000 1.040 35 W CA 0.084 57.377 57.345 -0.087 0.000 1.222 35 W CB 1.462 30.938 29.460 0.026 0.000 1.381 35 W HN 0.590 nan 8.180 nan 0.000 0.483 36 Y N 1.338 121.898 120.300 0.433 0.000 2.429 36 Y HA 0.379 4.941 4.550 0.020 0.000 0.342 36 Y C 0.055 176.107 175.900 0.253 0.000 1.004 36 Y CA -1.333 56.944 58.100 0.294 0.000 1.075 36 Y CB 1.932 40.552 38.460 0.267 0.000 1.214 36 Y HN 0.293 nan 8.280 nan 0.000 0.455 37 Q N 2.836 122.746 119.800 0.183 0.000 2.316 37 Q HA 0.338 4.689 4.340 0.019 0.000 0.264 37 Q C -1.401 174.558 176.000 -0.068 0.000 0.987 37 Q CA -0.839 54.871 55.803 -0.155 0.000 0.852 37 Q CB 1.581 30.174 28.738 -0.242 0.000 1.287 37 Q HN 0.803 nan 8.270 nan 0.000 0.448 38 Q N 4.100 123.830 119.800 -0.118 0.000 2.401 38 Q HA 0.304 4.655 4.340 0.019 0.000 0.260 38 Q C -1.242 174.713 176.000 -0.075 0.000 1.034 38 Q CA -0.456 55.334 55.803 -0.022 0.000 0.737 38 Q CB 1.096 29.903 28.738 0.114 0.000 1.227 38 Q HN 0.504 nan 8.270 nan 0.000 0.488 39 K N 3.274 123.635 120.400 -0.065 0.000 2.168 39 K HA 0.333 4.665 4.320 0.019 0.000 0.258 39 K C -2.410 174.180 176.600 -0.017 0.000 1.010 39 K CA -1.729 54.531 56.287 -0.045 0.000 0.929 39 K CB 0.266 32.748 32.500 -0.031 0.000 0.998 39 K HN 0.401 nan 8.250 nan 0.000 0.479 40 P HA -0.053 nan 4.420 nan 0.000 0.264 40 P C 0.422 177.723 177.300 0.002 0.000 1.193 40 P CA 0.849 63.954 63.100 0.007 0.000 0.763 40 P CB 0.408 32.116 31.700 0.014 0.000 0.810 41 G N 1.707 110.510 108.800 0.004 0.000 2.168 41 G HA2 -0.259 3.712 3.960 0.019 0.000 0.263 41 G HA3 -0.259 3.712 3.960 0.019 0.000 0.263 41 G C 0.054 174.948 174.900 -0.011 0.000 0.977 41 G CA -0.080 45.018 45.100 -0.002 0.000 0.659 41 G HN 0.584 nan 8.290 nan 0.000 0.533 42 Q N -0.126 119.666 119.800 -0.013 0.000 2.297 42 Q HA 0.656 5.007 4.340 0.019 0.000 0.269 42 Q C 0.002 175.986 176.000 -0.027 0.000 1.051 42 Q CA -0.545 55.246 55.803 -0.019 0.000 0.869 42 Q CB 1.608 30.336 28.738 -0.018 0.000 1.346 42 Q HN 0.250 nan 8.270 nan 0.000 0.457 43 S N 1.701 117.381 115.700 -0.033 0.000 2.593 43 S HA 0.283 4.764 4.470 0.019 0.000 0.269 43 S C -2.235 172.345 174.600 -0.034 0.000 1.334 43 S CA -0.936 57.235 58.200 -0.049 0.000 1.015 43 S CB 0.034 63.203 63.200 -0.050 0.000 0.912 43 S HN 0.360 nan 8.310 nan 0.000 0.541 44 P HA 0.199 nan 4.420 nan 0.000 0.269 44 P C -0.643 176.703 177.300 0.078 0.000 1.215 44 P CA -0.262 62.846 63.100 0.013 0.000 0.780 44 P CB 0.420 32.074 31.700 -0.076 0.000 0.898 45 K N 2.296 122.786 120.400 0.151 0.000 2.397 45 K HA 0.382 4.714 4.320 0.019 0.000 0.253 45 K C -1.086 175.638 176.600 0.207 0.000 0.932 45 K CA -1.014 55.353 56.287 0.133 0.000 0.795 45 K CB 1.149 33.666 32.500 0.029 0.000 1.159 45 K HN 0.271 nan 8.250 nan 0.000 0.424 46 L N 5.649 126.977 121.223 0.174 0.000 2.462 46 L HA 0.108 4.459 4.340 0.019 0.000 0.272 46 L C 0.076 176.889 176.870 -0.095 0.000 1.166 46 L CA 0.577 55.387 54.840 -0.050 0.000 0.880 46 L CB 0.363 42.406 42.059 -0.026 0.000 1.142 46 L HN 0.859 nan 8.230 nan 0.000 0.473 47 L N 5.020 126.153 121.223 -0.149 0.000 2.435 47 L HA 0.316 4.668 4.340 0.019 0.000 0.195 47 L C -0.120 176.734 176.870 -0.027 0.000 1.072 47 L CA 0.025 54.798 54.840 -0.110 0.000 0.833 47 L CB 0.211 42.183 42.059 -0.144 0.000 1.081 47 L HN 0.457 nan 8.230 nan 0.000 0.485 48 I N -0.512 120.069 120.570 0.020 0.000 2.686 48 I HA 0.331 4.512 4.170 0.019 0.000 0.295 48 I C -1.055 175.121 176.117 0.098 0.000 1.114 48 I CA -0.669 60.675 61.300 0.074 0.000 1.038 48 I CB 1.753 39.864 38.000 0.186 0.000 1.238 48 I HN 0.035 nan 8.210 nan 0.000 0.420 49 Y N 1.430 121.700 120.300 -0.050 0.000 2.677 49 Y HA 0.617 5.174 4.550 0.013 0.000 0.334 49 Y C -0.730 175.209 175.900 0.065 0.000 1.154 49 Y CA -1.592 56.433 58.100 -0.124 0.000 1.070 49 Y CB 0.666 38.909 38.460 -0.361 0.000 1.294 49 Y HN 0.559 nan 8.280 nan 0.000 0.475 50 W N 1.226 122.592 121.300 0.109 0.000 5.538 50 W HA -0.256 4.410 4.660 0.011 0.000 0.377 50 W C 1.216 177.775 176.519 0.067 0.000 1.406 50 W CA 2.531 59.926 57.345 0.085 0.000 0.940 50 W CB -1.980 27.502 29.460 0.037 0.000 2.536 50 W HN 1.634 nan 8.180 nan 0.000 1.504 51 A N -2.101 120.872 122.820 0.254 0.000 3.310 51 A HA -0.423 3.908 4.320 0.019 0.000 0.240 51 A C 1.684 179.436 177.584 0.279 0.000 0.530 51 A CA 4.134 56.343 52.037 0.288 0.000 1.129 51 A CB -1.942 17.319 19.000 0.435 0.000 1.333 51 A HN 1.494 nan 8.150 nan 0.000 0.674 52 S N -2.988 112.820 115.700 0.181 0.000 2.817 52 S HA 0.394 4.875 4.470 0.019 0.000 0.262 52 S C 0.256 174.866 174.600 0.016 0.000 1.051 52 S CA 0.932 59.199 58.200 0.112 0.000 1.185 52 S CB 0.080 63.349 63.200 0.115 0.000 1.152 52 S HN 0.856 nan 8.310 nan 0.000 0.653 53 T N 3.642 118.140 114.554 -0.093 0.000 2.729 53 T HA 0.326 4.687 4.350 0.019 0.000 0.296 53 T C -0.200 174.322 174.700 -0.296 0.000 0.928 53 T CA -0.277 61.670 62.100 -0.254 0.000 1.045 53 T CB 0.657 69.225 68.868 -0.500 0.000 0.902 53 T HN 0.343 nan 8.240 nan 0.000 0.500 54 R N 2.959 123.394 120.500 -0.109 0.000 2.267 54 R HA 0.168 4.519 4.340 0.019 0.000 0.319 54 R C 0.188 176.494 176.300 0.011 0.000 1.067 54 R CA -0.592 55.491 56.100 -0.029 0.000 0.936 54 R CB 0.485 30.798 30.300 0.021 0.000 1.006 54 R HN 0.496 nan 8.270 nan 0.000 0.452 55 E N 2.313 122.553 120.200 0.066 0.000 2.415 55 E HA -0.006 4.355 4.350 0.019 0.000 0.262 55 E C -0.755 175.886 176.600 0.068 0.000 1.038 55 E CA 0.413 56.889 56.400 0.128 0.000 0.921 55 E CB 0.797 30.564 29.700 0.112 0.000 0.950 55 E HN 0.525 nan 8.360 nan 0.000 0.438 56 S N 2.389 118.130 115.700 0.068 0.000 2.552 56 S HA 0.361 4.843 4.470 0.019 0.000 0.289 56 S C 1.127 175.745 174.600 0.030 0.000 1.304 56 S CA 0.539 58.766 58.200 0.045 0.000 1.063 56 S CB 0.459 63.683 63.200 0.040 0.000 0.848 56 S HN 0.867 nan 8.310 nan 0.000 0.499 57 G N 1.416 110.234 108.800 0.030 0.000 2.217 57 G HA2 -0.247 3.724 3.960 0.019 0.000 0.246 57 G HA3 -0.247 3.724 3.960 0.019 0.000 0.246 57 G C 0.104 175.019 174.900 0.026 0.000 0.990 57 G CA -0.037 45.077 45.100 0.024 0.000 0.627 57 G HN 0.739 nan 8.290 nan 0.000 0.522 58 V N 2.944 122.872 119.914 0.025 0.000 2.530 58 V HA 0.424 4.555 4.120 0.019 0.000 0.282 58 V C -1.244 174.912 176.094 0.104 0.000 1.048 58 V CA -1.218 61.093 62.300 0.018 0.000 0.997 58 V CB 1.181 32.986 31.823 -0.031 0.000 0.987 58 V HN 0.162 nan 8.190 nan 0.000 0.477 59 P HA 0.018 nan 4.420 nan 0.000 0.266 59 P C 0.599 178.042 177.300 0.237 0.000 1.193 59 P CA 0.006 63.245 63.100 0.232 0.000 0.770 59 P CB 0.497 32.383 31.700 0.310 0.000 0.836 60 D N 2.097 122.566 120.400 0.116 0.000 2.265 60 D HA -0.156 4.495 4.640 0.019 0.000 0.208 60 D C 1.685 178.000 176.300 0.025 0.000 0.977 60 D CA 0.803 54.843 54.000 0.067 0.000 0.871 60 D CB 0.092 40.910 40.800 0.029 0.000 0.925 60 D HN 0.352 nan 8.370 nan 0.000 0.485 61 R N -0.313 120.169 120.500 -0.029 0.000 2.237 61 R HA -0.084 4.267 4.340 0.019 0.000 0.219 61 R C 0.246 176.348 176.300 -0.329 0.000 1.080 61 R CA 0.279 56.253 56.100 -0.210 0.000 0.995 61 R CB -0.841 29.266 30.300 -0.322 0.000 0.875 61 R HN 0.123 nan 8.270 nan 0.000 0.462 62 F N 1.935 121.849 119.950 -0.061 0.000 2.411 62 F HA 0.302 4.839 4.527 0.016 0.000 0.355 62 F C 0.205 175.945 175.800 -0.099 0.000 1.117 62 F CA -0.164 57.778 58.000 -0.097 0.000 1.139 62 F CB 1.848 40.809 39.000 -0.064 0.000 1.120 62 F HN -0.230 nan 8.300 nan 0.000 0.493 63 T N 2.366 116.923 114.554 0.004 0.000 2.879 63 T HA 0.555 4.916 4.350 0.019 0.000 0.290 63 T C 0.045 174.700 174.700 -0.076 0.000 0.993 63 T CA -0.895 61.191 62.100 -0.023 0.000 0.975 63 T CB 1.540 70.386 68.868 -0.037 0.000 0.981 63 T HN 0.778 nan 8.240 nan 0.000 0.439 64 G N 1.787 110.572 108.800 -0.025 0.000 2.348 64 G HA2 0.637 4.609 3.960 0.019 0.000 0.312 64 G HA3 0.637 4.609 3.960 0.019 0.000 0.312 64 G C -0.316 174.654 174.900 0.116 0.000 1.126 64 G CA -0.490 44.623 45.100 0.022 0.000 0.865 64 G HN 0.870 nan 8.290 nan 0.000 0.474 65 S N 0.100 115.910 115.700 0.182 0.000 2.705 65 S HA 0.953 5.434 4.470 0.019 0.000 0.280 65 S C 0.071 174.818 174.600 0.246 0.000 1.174 65 S CA 0.007 58.310 58.200 0.172 0.000 0.823 65 S CB 1.583 64.828 63.200 0.074 0.000 1.162 65 S HN 2.549 nan 8.310 nan 0.000 0.487 66 G N -0.215 108.653 108.800 0.114 0.000 2.592 66 G HA2 0.391 4.362 3.960 0.019 0.000 0.684 66 G HA3 0.391 4.362 3.960 0.019 0.000 0.684 66 G C -0.455 174.376 174.900 -0.114 0.000 1.291 66 G CA -0.091 44.971 45.100 -0.063 0.000 0.891 66 G HN 1.921 nan 8.290 nan 0.000 0.544 67 S N -1.478 113.937 115.700 -0.476 0.000 2.595 67 S HA 0.796 5.278 4.470 0.019 0.000 0.270 67 S C 1.113 175.442 174.600 -0.452 0.000 1.145 67 S CA 1.290 59.325 58.200 -0.274 0.000 0.825 67 S CB 0.917 64.080 63.200 -0.062 0.000 1.107 67 S HN 3.024 nan 8.310 nan 0.000 0.461 68 G N 2.210 110.939 108.800 -0.119 0.000 2.846 68 G HA2 -0.365 3.606 3.960 0.019 0.000 0.317 68 G HA3 -0.365 3.606 3.960 0.019 0.000 0.317 68 G C 0.988 175.861 174.900 -0.046 0.000 1.210 68 G CA 1.747 46.805 45.100 -0.070 0.000 0.972 68 G HN 1.970 nan 8.290 nan 0.000 0.567 69 T N -1.882 112.579 114.554 -0.155 0.000 3.023 69 T HA 0.436 4.797 4.350 0.019 0.000 0.253 69 T C 0.182 174.820 174.700 -0.102 0.000 1.038 69 T CA 1.097 63.174 62.100 -0.040 0.000 0.962 69 T CB 0.523 69.371 68.868 -0.034 0.000 1.018 69 T HN 0.554 nan 8.240 nan 0.000 0.521 70 D N 0.493 120.604 120.400 -0.482 0.000 2.787 70 D HA 0.528 5.179 4.640 0.019 0.000 0.246 70 D C -1.507 174.366 176.300 -0.712 0.000 1.150 70 D CA -0.344 53.446 54.000 -0.351 0.000 0.864 70 D CB 2.035 42.733 40.800 -0.169 0.000 1.481 70 D HN 0.185 nan 8.370 nan 0.000 0.509 71 F N 0.026 120.064 119.950 0.148 0.000 2.599 71 F HA 0.455 4.993 4.527 0.018 0.000 0.311 71 F C 0.203 176.217 175.800 0.357 0.000 1.076 71 F CA -0.537 57.614 58.000 0.252 0.000 0.937 71 F CB 2.552 41.718 39.000 0.277 0.000 1.282 71 F HN -0.055 nan 8.300 nan 0.000 0.460 72 T N 2.735 117.590 114.554 0.501 0.000 2.916 72 T HA 0.549 4.910 4.350 0.019 0.000 0.298 72 T C -1.772 172.901 174.700 -0.046 0.000 1.031 72 T CA -0.478 61.765 62.100 0.240 0.000 0.993 72 T CB 1.899 70.819 68.868 0.086 0.000 1.045 72 T HN 0.452 nan 8.240 nan 0.000 0.454 73 L N 2.994 123.906 121.223 -0.517 0.000 2.313 73 L HA 0.719 5.070 4.340 0.019 0.000 0.283 73 L C -0.512 176.086 176.870 -0.454 0.000 1.013 73 L CA 0.161 54.497 54.840 -0.841 0.000 0.816 73 L CB 1.503 42.553 42.059 -1.682 0.000 1.236 73 L HN 0.649 nan 8.230 nan 0.000 0.419 74 T N 6.506 120.872 114.554 -0.313 0.000 2.807 74 T HA 0.604 4.965 4.350 0.019 0.000 0.279 74 T C -0.252 174.287 174.700 -0.269 0.000 0.993 74 T CA -0.127 61.830 62.100 -0.238 0.000 0.970 74 T CB 0.859 69.633 68.868 -0.156 0.000 0.950 74 T HN 0.424 nan 8.240 nan 0.000 0.441 75 I N 3.768 124.149 120.570 -0.315 0.000 2.354 75 I HA 0.296 4.477 4.170 0.019 0.000 0.286 75 I C 0.953 176.883 176.117 -0.312 0.000 1.007 75 I CA -0.877 60.163 61.300 -0.433 0.000 1.167 75 I CB 1.363 39.040 38.000 -0.539 0.000 1.320 75 I HN 0.626 nan 8.210 nan 0.000 0.458 76 T N 1.004 115.389 114.554 -0.281 0.000 2.904 76 T HA 0.236 4.598 4.350 0.019 0.000 0.290 76 T C 0.602 175.183 174.700 -0.198 0.000 1.018 76 T CA -0.649 61.334 62.100 -0.195 0.000 1.075 76 T CB 1.192 69.973 68.868 -0.145 0.000 0.986 76 T HN 0.626 nan 8.240 nan 0.000 0.523 77 S N -0.203 115.412 115.700 -0.141 0.000 3.336 77 S HA -0.128 4.353 4.470 0.019 0.000 0.362 77 S C 0.365 174.881 174.600 -0.140 0.000 0.941 77 S CA 0.161 58.290 58.200 -0.118 0.000 1.297 77 S CB -2.105 61.038 63.200 -0.094 0.000 0.915 77 S HN 1.038 nan 8.310 nan 0.000 0.527 78 V N 1.626 121.451 119.914 -0.147 0.000 2.901 78 V HA 0.043 4.174 4.120 0.019 0.000 0.307 78 V C 0.693 176.735 176.094 -0.088 0.000 1.084 78 V CA 0.739 62.952 62.300 -0.145 0.000 1.184 78 V CB 1.029 32.781 31.823 -0.118 0.000 0.941 78 V HN 0.704 nan 8.190 nan 0.000 0.493 79 Q N 3.966 123.729 119.800 -0.061 0.000 2.297 79 Q HA 0.583 4.934 4.340 0.019 0.000 0.268 79 Q C 1.041 177.039 176.000 -0.004 0.000 1.045 79 Q CA -0.256 55.531 55.803 -0.027 0.000 0.861 79 Q CB 1.790 30.523 28.738 -0.009 0.000 1.344 79 Q HN 0.837 nan 8.270 nan 0.000 0.452 80 A N 1.499 124.311 122.820 -0.013 0.000 1.948 80 A HA -0.247 4.084 4.320 0.019 0.000 0.220 80 A C 1.681 179.271 177.584 0.009 0.000 1.177 80 A CA 2.064 54.091 52.037 -0.017 0.000 0.636 80 A CB -0.496 18.483 19.000 -0.035 0.000 0.815 80 A HN 0.842 nan 8.150 nan 0.000 0.449 81 E N -0.048 120.169 120.200 0.028 0.000 2.478 81 E HA -0.159 4.202 4.350 0.019 0.000 0.198 81 E C 0.067 176.729 176.600 0.103 0.000 1.046 81 E CA 1.068 57.499 56.400 0.051 0.000 0.870 81 E CB -0.441 29.291 29.700 0.054 0.000 0.818 81 E HN 0.551 nan 8.360 nan 0.000 0.527 82 D N 1.251 121.734 120.400 0.139 0.000 2.355 82 D HA 0.016 4.667 4.640 0.019 0.000 0.218 82 D C 0.787 177.242 176.300 0.259 0.000 1.004 82 D CA -0.040 54.118 54.000 0.263 0.000 0.880 82 D CB -0.198 40.751 40.800 0.248 0.000 0.911 82 D HN 0.189 nan 8.370 nan 0.000 0.528 83 L N 0.969 122.276 121.223 0.141 0.000 2.667 83 L HA 0.209 4.560 4.340 0.019 0.000 0.278 83 L C -0.163 176.754 176.870 0.078 0.000 1.217 83 L CA 0.426 55.332 54.840 0.110 0.000 0.935 83 L CB -0.089 41.995 42.059 0.042 0.000 1.193 83 L HN 0.046 nan 8.230 nan 0.000 0.493 84 A N 3.569 126.434 122.820 0.075 0.000 2.489 84 A HA 0.571 4.903 4.320 0.019 0.000 0.293 84 A C -1.429 176.092 177.584 -0.106 0.000 1.004 84 A CA -0.462 51.511 52.037 -0.106 0.000 0.626 84 A CB 0.452 19.220 19.000 -0.387 0.000 1.345 84 A HN 0.467 nan 8.150 nan 0.000 0.447 85 V N 1.026 120.833 119.914 -0.178 0.000 2.439 85 V HA 0.470 4.601 4.120 0.019 0.000 0.282 85 V C -1.019 174.852 176.094 -0.372 0.000 1.039 85 V CA -0.046 62.137 62.300 -0.194 0.000 0.913 85 V CB 0.675 32.382 31.823 -0.192 0.000 0.983 85 V HN 0.664 nan 8.190 nan 0.000 0.460 86 Y N 3.987 124.216 120.300 -0.117 0.000 2.331 86 Y HA 0.593 5.153 4.550 0.017 0.000 0.338 86 Y C -0.406 175.489 175.900 -0.007 0.000 0.992 86 Y CA -0.473 57.676 58.100 0.082 0.000 1.121 86 Y CB 1.360 39.945 38.460 0.208 0.000 1.184 86 Y HN 0.527 nan 8.280 nan 0.000 0.469 87 Y N 2.083 122.669 120.300 0.477 0.000 2.393 87 Y HA 0.507 5.068 4.550 0.018 0.000 0.341 87 Y C 0.239 176.313 175.900 0.290 0.000 0.988 87 Y CA -1.231 57.095 58.100 0.376 0.000 1.078 87 Y CB 1.284 39.948 38.460 0.341 0.000 1.203 87 Y HN 0.730 nan 8.280 nan 0.000 0.453 88 c N 2.004 120.635 118.600 0.051 0.000 2.351 88 c HA 0.845 5.426 4.570 0.019 0.000 0.359 88 c C -0.578 173.441 174.090 -0.118 0.000 1.193 88 c CA -1.061 54.999 56.329 -0.449 0.000 2.270 88 c CB 1.094 42.951 42.510 -1.089 0.000 2.369 88 c HN 0.931 nan 8.230 nan 0.000 0.553 89 K N 1.733 121.979 120.400 -0.257 0.000 2.565 89 K HA 0.381 4.712 4.320 0.019 0.000 0.251 89 K C -1.171 175.242 176.600 -0.311 0.000 0.956 89 K CA -0.024 56.040 56.287 -0.371 0.000 0.809 89 K CB 1.792 33.965 32.500 -0.545 0.000 1.267 89 K HN 0.991 nan 8.250 nan 0.000 0.438 90 Q N 1.159 120.799 119.800 -0.266 0.000 2.230 90 Q HA 0.376 4.727 4.340 0.019 0.000 0.248 90 Q C -0.219 175.734 176.000 -0.078 0.000 0.915 90 Q CA -0.302 55.421 55.803 -0.132 0.000 0.900 90 Q CB 1.730 30.428 28.738 -0.067 0.000 1.229 90 Q HN 0.480 nan 8.270 nan 0.000 0.439 91 S N 0.563 116.301 115.700 0.064 0.000 2.952 91 S HA 0.098 4.579 4.470 0.019 0.000 0.251 91 S C 0.277 175.046 174.600 0.281 0.000 1.021 91 S CA -0.532 57.717 58.200 0.082 0.000 1.067 91 S CB -0.439 62.751 63.200 -0.017 0.000 1.002 91 S HN 0.682 nan 8.310 nan 0.000 0.574 92 Y N 2.833 123.250 120.300 0.196 0.000 2.200 92 Y HA 0.226 4.787 4.550 0.018 0.000 0.290 92 Y C 0.670 176.635 175.900 0.107 0.000 1.137 92 Y CA 1.336 59.545 58.100 0.182 0.000 1.163 92 Y CB 0.056 38.532 38.460 0.026 0.000 0.988 92 Y HN 0.524 nan 8.280 nan 0.000 0.518 93 N N 0.550 119.398 118.700 0.247 0.000 2.549 93 N HA 0.302 5.053 4.740 0.019 0.000 0.281 93 N C -0.885 174.671 175.510 0.077 0.000 1.084 93 N CA -0.201 52.932 53.050 0.139 0.000 0.862 93 N CB 0.504 39.110 38.487 0.198 0.000 1.333 93 N HN 0.262 nan 8.380 nan 0.000 0.523 94 L N 0.297 121.544 121.223 0.039 0.000 6.593 94 L HA -0.388 3.963 4.340 0.019 0.000 0.053 94 L C -0.441 176.424 176.870 -0.008 0.000 1.816 94 L CA 1.075 55.922 54.840 0.011 0.000 1.701 94 L CB -0.774 41.291 42.059 0.009 0.000 2.696 94 L HN 0.584 nan 8.230 nan 0.000 1.037 95 R N -1.313 119.162 120.500 -0.041 0.000 2.668 95 R HA 0.733 5.084 4.340 0.019 0.000 0.272 95 R C -1.459 174.760 176.300 -0.135 0.000 1.019 95 R CA -0.419 55.607 56.100 -0.124 0.000 0.894 95 R CB 2.183 32.365 30.300 -0.196 0.000 1.228 95 R HN 0.483 nan 8.270 nan 0.000 0.460 96 T N 1.660 116.081 114.554 -0.223 0.000 3.032 96 T HA 0.506 4.867 4.350 0.019 0.000 0.312 96 T C -1.189 173.350 174.700 -0.269 0.000 1.078 96 T CA -0.619 61.397 62.100 -0.140 0.000 1.028 96 T CB 0.771 69.612 68.868 -0.046 0.000 1.091 96 T HN 0.218 nan 8.240 nan 0.000 0.457 97 F N 1.448 121.374 119.950 -0.039 0.000 2.397 97 F HA 0.614 5.152 4.527 0.018 0.000 0.331 97 F C 1.423 177.243 175.800 0.033 0.000 1.090 97 F CA -0.290 57.696 58.000 -0.023 0.000 1.065 97 F CB 0.952 39.894 39.000 -0.097 0.000 1.184 97 F HN 0.728 nan 8.300 nan 0.000 0.499 98 G N 0.593 109.545 108.800 0.252 0.000 2.684 98 G HA2 0.338 4.309 3.960 0.019 0.000 0.255 98 G HA3 0.338 4.309 3.960 0.019 0.000 0.255 98 G C 1.007 176.108 174.900 0.335 0.000 1.219 98 G CA -0.250 44.983 45.100 0.220 0.000 0.901 98 G HN 0.927 nan 8.290 nan 0.000 0.548 99 G N -1.436 107.508 108.800 0.239 0.000 2.744 99 G HA2 0.484 4.455 3.960 0.019 0.000 0.211 99 G HA3 0.484 4.455 3.960 0.019 0.000 0.211 99 G C 0.982 176.011 174.900 0.216 0.000 1.143 99 G CA 0.922 46.166 45.100 0.239 0.000 0.788 99 G HN 1.963 nan 8.290 nan 0.000 0.534 100 G N -1.592 107.266 108.800 0.096 0.000 2.705 100 G HA2 0.089 4.060 3.960 0.019 0.000 0.686 100 G HA3 0.089 4.060 3.960 0.019 0.000 0.686 100 G C -0.553 174.300 174.900 -0.079 0.000 1.285 100 G CA -0.355 44.558 45.100 -0.311 0.000 0.800 100 G HN 0.579 nan 8.290 nan 0.000 0.611 101 T N 1.699 116.231 114.554 -0.037 0.000 2.809 101 T HA 0.516 4.877 4.350 0.019 0.000 0.284 101 T C 0.272 175.023 174.700 0.085 0.000 0.992 101 T CA -0.550 61.592 62.100 0.070 0.000 0.957 101 T CB 1.511 70.468 68.868 0.148 0.000 0.942 101 T HN 0.714 nan 8.240 nan 0.000 0.439 102 K N 3.737 124.176 120.400 0.065 0.000 2.276 102 K HA 0.428 4.759 4.320 0.019 0.000 0.285 102 K C -0.777 175.899 176.600 0.127 0.000 1.062 102 K CA -0.727 55.611 56.287 0.084 0.000 0.918 102 K CB 0.429 32.963 32.500 0.057 0.000 1.055 102 K HN 0.353 nan 8.250 nan 0.000 0.477 103 L N 5.922 127.259 121.223 0.190 0.000 2.265 103 L HA 0.256 4.607 4.340 0.019 0.000 0.289 103 L C -0.469 176.489 176.870 0.146 0.000 1.033 103 L CA 0.074 55.020 54.840 0.176 0.000 0.814 103 L CB 0.883 43.095 42.059 0.254 0.000 1.203 103 L HN 0.685 nan 8.230 nan 0.000 0.423 104 E N 5.348 125.621 120.200 0.123 0.000 2.243 104 E HA 0.453 4.814 4.350 0.019 0.000 0.260 104 E C -1.047 175.616 176.600 0.106 0.000 0.985 104 E CA -0.930 55.548 56.400 0.131 0.000 0.858 104 E CB 2.137 31.947 29.700 0.183 0.000 1.210 104 E HN 0.362 nan 8.360 nan 0.000 0.411 105 I N 1.194 121.818 120.570 0.091 0.000 2.404 105 I HA 0.276 4.457 4.170 0.019 0.000 0.293 105 I C 0.215 176.349 176.117 0.029 0.000 0.992 105 I CA -0.830 60.489 61.300 0.032 0.000 1.149 105 I CB 1.271 39.258 38.000 -0.023 0.000 1.315 105 I HN 0.563 nan 8.210 nan 0.000 0.446 106 K N 7.242 127.642 120.400 -0.000 0.000 2.143 106 K HA 0.619 4.950 4.320 0.019 0.000 0.272 106 K C -0.357 176.087 176.600 -0.259 0.000 1.001 106 K CA -0.413 55.844 56.287 -0.049 0.000 0.915 106 K CB 1.382 33.916 32.500 0.055 0.000 1.047 106 K HN 0.810 nan 8.250 nan 0.000 0.458 107 R N 1.557 121.696 120.500 -0.603 0.000 2.810 107 R HA 0.613 4.964 4.340 0.019 0.000 0.266 107 R C -1.301 174.775 176.300 -0.373 0.000 1.061 107 R CA -1.096 54.722 56.100 -0.471 0.000 0.943 107 R CB 0.596 30.602 30.300 -0.490 0.000 1.237 107 R HN 0.487 nan 8.270 nan 0.000 0.459 108 A N 1.108 123.831 122.820 -0.163 0.000 2.498 108 A HA 0.164 4.496 4.320 0.019 0.000 0.239 108 A C -0.581 177.062 177.584 0.099 0.000 1.068 108 A CA -0.090 51.941 52.037 -0.011 0.000 0.766 108 A CB -0.245 18.758 19.000 0.004 0.000 1.003 108 A HN 0.651 nan 8.150 nan 0.000 0.497 109 D N 0.587 121.122 120.400 0.225 0.000 2.525 109 D HA 0.391 5.043 4.640 0.019 0.000 0.235 109 D C 0.177 176.648 176.300 0.285 0.000 1.137 109 D CA 1.639 55.850 54.000 0.351 0.000 0.868 109 D CB 0.666 41.628 40.800 0.270 0.000 1.180 109 D HN 0.763 nan 8.370 nan 0.000 0.465 110 A N 1.125 124.166 122.820 0.368 0.000 2.398 110 A HA 0.684 5.015 4.320 0.019 0.000 0.301 110 A C -0.391 177.336 177.584 0.237 0.000 1.041 110 A CA -0.706 51.483 52.037 0.253 0.000 0.711 110 A CB 1.492 20.618 19.000 0.209 0.000 1.240 110 A HN 0.556 nan 8.150 nan 0.000 0.420 111 A N 3.801 126.716 122.820 0.157 0.000 2.371 111 A HA 0.713 5.044 4.320 0.019 0.000 0.257 111 A C -2.220 175.388 177.584 0.040 0.000 1.089 111 A CA -1.234 50.849 52.037 0.077 0.000 0.794 111 A CB -0.309 18.741 19.000 0.083 0.000 1.029 111 A HN 0.603 nan 8.150 nan 0.000 0.488 112 P HA 0.240 nan 4.420 nan 0.000 0.274 112 P C -0.540 176.782 177.300 0.036 0.000 1.237 112 P CA -0.032 63.089 63.100 0.035 0.000 0.793 112 P CB 0.703 32.302 31.700 -0.169 0.000 0.977 113 T N 1.255 115.858 114.554 0.082 0.000 2.743 113 T HA 0.335 4.696 4.350 0.019 0.000 0.292 113 T C 0.041 174.786 174.700 0.074 0.000 0.972 113 T CA -0.347 61.792 62.100 0.064 0.000 0.967 113 T CB 0.418 69.331 68.868 0.075 0.000 0.926 113 T HN 0.080 nan 8.240 nan 0.000 0.459 114 V N 3.409 123.342 119.914 0.032 0.000 2.435 114 V HA 0.600 4.731 4.120 0.019 0.000 0.290 114 V C 0.084 176.186 176.094 0.012 0.000 1.030 114 V CA -0.631 61.680 62.300 0.019 0.000 0.881 114 V CB 1.783 33.574 31.823 -0.054 0.000 0.983 114 V HN 0.927 nan 8.190 nan 0.000 0.445 115 S N 4.553 120.277 115.700 0.040 0.000 2.538 115 S HA 0.700 5.181 4.470 0.019 0.000 0.288 115 S C -0.675 173.751 174.600 -0.289 0.000 1.108 115 S CA -0.421 57.711 58.200 -0.115 0.000 0.971 115 S CB 1.955 65.178 63.200 0.038 0.000 1.041 115 S HN 0.672 nan 8.310 nan 0.000 0.483 116 I N 2.607 122.881 120.570 -0.493 0.000 2.530 116 I HA 0.647 4.828 4.170 0.019 0.000 0.297 116 I C -1.881 173.794 176.117 -0.738 0.000 1.011 116 I CA -1.048 60.043 61.300 -0.347 0.000 1.107 116 I CB 0.957 38.966 38.000 0.015 0.000 1.285 116 I HN 0.560 nan 8.210 nan 0.000 0.436 117 F N 7.435 127.378 119.950 -0.011 0.000 2.536 117 F HA 0.526 5.064 4.527 0.019 0.000 0.322 117 F C -2.220 173.438 175.800 -0.237 0.000 1.144 117 F CA -2.069 55.844 58.000 -0.145 0.000 0.924 117 F CB 1.409 40.304 39.000 -0.175 0.000 1.181 117 F HN 0.248 nan 8.300 nan 0.000 0.438 118 P HA 0.250 nan 4.420 nan 0.000 0.274 118 P C -2.691 174.436 177.300 -0.289 0.000 1.246 118 P CA -1.606 61.089 63.100 -0.676 0.000 0.795 118 P CB 0.125 31.208 31.700 -1.030 0.000 1.006 119 P HA 0.033 nan 4.420 nan 0.000 0.269 119 P C 0.175 177.355 177.300 -0.200 0.000 1.209 119 P CA 0.242 63.167 63.100 -0.292 0.000 0.776 119 P CB 0.073 31.470 31.700 -0.505 0.000 0.876 120 S N 0.472 116.083 115.700 -0.148 0.000 2.592 120 S HA 0.126 4.607 4.470 0.019 0.000 0.271 120 S C 1.446 175.994 174.600 -0.087 0.000 1.326 120 S CA 0.123 58.263 58.200 -0.100 0.000 1.024 120 S CB 0.569 63.720 63.200 -0.081 0.000 0.921 120 S HN 0.489 nan 8.310 nan 0.000 0.527 121 S N 0.945 116.612 115.700 -0.056 0.000 2.399 121 S HA -0.188 4.293 4.470 0.019 0.000 0.231 121 S C 1.647 176.223 174.600 -0.039 0.000 1.022 121 S CA 0.939 59.117 58.200 -0.038 0.000 0.983 121 S CB -0.815 62.373 63.200 -0.020 0.000 0.803 121 S HN 0.894 nan 8.310 nan 0.000 0.480 122 E N 1.443 121.618 120.200 -0.042 0.000 2.204 122 E HA -0.247 4.114 4.350 0.019 0.000 0.195 122 E C 2.090 178.662 176.600 -0.048 0.000 0.990 122 E CA 1.235 57.612 56.400 -0.039 0.000 0.821 122 E CB -0.459 29.220 29.700 -0.036 0.000 0.750 122 E HN 0.808 nan 8.360 nan 0.000 0.477 123 Q N 0.755 120.515 119.800 -0.066 0.000 2.089 123 Q HA 0.015 4.366 4.340 0.019 0.000 0.195 123 Q C 2.510 178.464 176.000 -0.077 0.000 0.963 123 Q CA 0.331 56.087 55.803 -0.078 0.000 0.834 123 Q CB 0.072 28.745 28.738 -0.107 0.000 0.906 123 Q HN 0.282 nan 8.270 nan 0.000 0.452 124 L N 0.471 121.643 121.223 -0.084 0.000 2.127 124 L HA -0.187 4.164 4.340 0.019 0.000 0.211 124 L C 2.349 179.201 176.870 -0.030 0.000 1.089 124 L CA 1.492 56.293 54.840 -0.065 0.000 0.757 124 L CB -0.502 41.529 42.059 -0.047 0.000 0.899 124 L HN 0.273 nan 8.230 nan 0.000 0.434 125 T N -1.776 112.762 114.554 -0.027 0.000 2.849 125 T HA -0.195 4.166 4.350 0.019 0.000 0.270 125 T C 2.038 176.728 174.700 -0.016 0.000 1.066 125 T CA 1.639 63.730 62.100 -0.016 0.000 1.130 125 T CB -0.125 68.733 68.868 -0.015 0.000 0.864 125 T HN 0.285 nan 8.240 nan 0.000 0.481 126 S N -0.513 115.172 115.700 -0.025 0.000 2.527 126 S HA 0.271 4.752 4.470 0.019 0.000 0.222 126 S C 1.712 176.299 174.600 -0.021 0.000 0.985 126 S CA 0.954 59.139 58.200 -0.024 0.000 0.921 126 S CB -0.388 62.793 63.200 -0.031 0.000 0.772 126 S HN 0.751 nan 8.310 nan 0.000 0.529 127 G N -0.443 108.345 108.800 -0.021 0.000 2.159 127 G HA2 -0.087 3.884 3.960 0.019 0.000 0.227 127 G HA3 -0.087 3.884 3.960 0.019 0.000 0.227 127 G C 0.252 175.137 174.900 -0.025 0.000 0.986 127 G CA -0.129 44.963 45.100 -0.014 0.000 0.651 127 G HN 0.967 nan 8.290 nan 0.000 0.523 128 G N -0.961 107.809 108.800 -0.051 0.000 2.511 128 G HA2 0.883 4.854 3.960 0.019 0.000 0.318 128 G HA3 0.883 4.854 3.960 0.019 0.000 0.318 128 G C -0.424 174.390 174.900 -0.143 0.000 1.210 128 G CA -0.135 44.918 45.100 -0.077 0.000 0.969 128 G HN 1.661 nan 8.290 nan 0.000 0.484 129 A N 0.618 123.321 122.820 -0.196 0.000 2.679 129 A HA 0.678 5.009 4.320 0.019 0.000 0.288 129 A C -0.258 177.121 177.584 -0.341 0.000 1.160 129 A CA -0.432 51.377 52.037 -0.380 0.000 0.763 129 A CB 0.945 19.552 19.000 -0.655 0.000 1.270 129 A HN 0.664 nan 8.150 nan 0.000 0.417 130 S N 0.912 116.441 115.700 -0.284 0.000 2.480 130 S HA 0.585 5.066 4.470 0.019 0.000 0.286 130 S C 0.047 174.505 174.600 -0.237 0.000 1.180 130 S CA -0.449 57.608 58.200 -0.238 0.000 1.075 130 S CB 1.354 64.454 63.200 -0.166 0.000 0.996 130 S HN 0.616 nan 8.310 nan 0.000 0.487 131 V N 3.828 123.599 119.914 -0.240 0.000 2.435 131 V HA 0.546 4.677 4.120 0.019 0.000 0.290 131 V C -0.279 175.796 176.094 -0.032 0.000 1.030 131 V CA -0.681 61.562 62.300 -0.095 0.000 0.881 131 V CB 1.564 33.364 31.823 -0.038 0.000 0.983 131 V HN 0.644 nan 8.190 nan 0.000 0.445 132 V N 2.992 122.996 119.914 0.150 0.000 2.540 132 V HA 0.463 4.594 4.120 0.019 0.000 0.302 132 V C -0.370 175.879 176.094 0.258 0.000 1.035 132 V CA -0.419 61.961 62.300 0.132 0.000 0.873 132 V CB 1.883 33.621 31.823 -0.142 0.000 0.992 132 V HN 0.992 nan 8.190 nan 0.000 0.428 133 c N 5.092 123.835 118.600 0.237 0.000 2.369 133 c HA 0.681 5.263 4.570 0.019 0.000 0.322 133 c C -0.441 173.670 174.090 0.035 0.000 1.258 133 c CA -0.753 55.618 56.329 0.071 0.000 1.487 133 c CB 0.613 43.079 42.510 -0.074 0.000 2.165 133 c HN 0.667 nan 8.230 nan 0.000 0.483 134 F N 4.597 124.684 119.950 0.228 0.000 2.408 134 F HA 0.560 5.098 4.527 0.019 0.000 0.344 134 F C 0.120 175.968 175.800 0.080 0.000 1.112 134 F CA -1.044 57.050 58.000 0.156 0.000 1.096 134 F CB 0.843 39.974 39.000 0.217 0.000 1.129 134 F HN 0.147 nan 8.300 nan 0.000 0.486 135 L N 4.107 125.485 121.223 0.258 0.000 2.324 135 L HA 0.392 4.743 4.340 0.019 0.000 0.274 135 L C -0.530 176.531 176.870 0.319 0.000 1.012 135 L CA -0.347 54.589 54.840 0.159 0.000 0.859 135 L CB 0.587 42.620 42.059 -0.043 0.000 1.224 135 L HN 0.619 nan 8.230 nan 0.000 0.429 136 N N 3.709 122.567 118.700 0.262 0.000 2.405 136 N HA 0.382 5.133 4.740 0.019 0.000 0.299 136 N C -0.387 175.246 175.510 0.205 0.000 1.075 136 N CA -0.702 52.468 53.050 0.199 0.000 0.884 136 N CB 1.013 39.559 38.487 0.098 0.000 1.194 136 N HN 0.409 nan 8.380 nan 0.000 0.491 137 N N 1.184 119.935 118.700 0.085 0.000 2.726 137 N HA -0.178 4.573 4.740 0.019 0.000 0.253 137 N C -1.470 174.115 175.510 0.125 0.000 1.059 137 N CA 0.872 53.944 53.050 0.037 0.000 0.701 137 N CB -1.449 37.065 38.487 0.044 0.000 0.899 137 N HN 0.451 nan 8.380 nan 0.000 0.548 138 F N -1.641 118.355 119.950 0.077 0.000 2.618 138 F HA 0.851 5.390 4.527 0.019 0.000 0.332 138 F C -0.425 175.542 175.800 0.280 0.000 1.061 138 F CA -1.350 56.673 58.000 0.039 0.000 0.974 138 F CB 1.389 40.236 39.000 -0.254 0.000 1.310 138 F HN 0.009 nan 8.300 nan 0.000 0.491 139 Y N 1.901 122.449 120.300 0.414 0.000 2.480 139 Y HA 0.493 5.054 4.550 0.019 0.000 0.329 139 Y C -2.952 173.297 175.900 0.582 0.000 1.127 139 Y CA -2.154 56.222 58.100 0.460 0.000 1.037 139 Y CB 2.463 41.081 38.460 0.263 0.000 1.320 139 Y HN 0.522 nan 8.280 nan 0.000 0.446 140 P HA 0.153 nan 4.420 nan 0.000 0.289 140 P C -0.102 177.205 177.300 0.012 0.000 1.299 140 P CA -0.167 62.538 63.100 -0.659 0.000 0.766 140 P CB 1.365 32.779 31.700 -0.477 0.000 1.226 141 K N -0.750 119.454 120.400 -0.328 0.000 2.148 141 K HA -0.066 4.265 4.320 0.019 0.000 0.204 141 K C 0.086 176.804 176.600 0.196 0.000 1.050 141 K CA 0.930 57.020 56.287 -0.328 0.000 0.942 141 K CB -0.281 31.583 32.500 -1.059 0.000 0.724 141 K HN 0.390 nan 8.250 nan 0.000 0.446 142 D N 0.921 121.356 120.400 0.058 0.000 2.390 142 D HA 0.141 4.792 4.640 0.019 0.000 0.249 142 D C -0.421 176.017 176.300 0.231 0.000 1.144 142 D CA 0.495 54.549 54.000 0.090 0.000 0.880 142 D CB 1.040 41.819 40.800 -0.034 0.000 1.182 142 D HN 0.183 nan 8.370 nan 0.000 0.451 143 I N 1.685 122.417 120.570 0.270 0.000 2.908 143 I HA 0.187 4.368 4.170 0.019 0.000 0.300 143 I C -1.468 174.729 176.117 0.134 0.000 1.385 143 I CA -0.713 60.676 61.300 0.148 0.000 1.004 143 I CB 2.266 40.202 38.000 -0.108 0.000 1.309 143 I HN 0.156 nan 8.210 nan 0.000 0.449 144 N N 5.594 124.312 118.700 0.031 0.000 2.342 144 N HA 0.565 5.316 4.740 0.019 0.000 0.293 144 N C -1.962 173.517 175.510 -0.052 0.000 1.026 144 N CA -0.305 52.757 53.050 0.021 0.000 0.857 144 N CB 2.217 40.707 38.487 0.005 0.000 1.256 144 N HN 0.329 nan 8.380 nan 0.000 0.484 145 V N 3.395 123.277 119.914 -0.052 0.000 2.487 145 V HA 0.412 4.543 4.120 0.019 0.000 0.298 145 V C -0.268 175.749 176.094 -0.128 0.000 1.028 145 V CA -0.700 61.508 62.300 -0.153 0.000 0.860 145 V CB 1.649 33.356 31.823 -0.194 0.000 0.991 145 V HN 0.575 nan 8.190 nan 0.000 0.427 146 K N 3.468 123.747 120.400 -0.200 0.000 2.221 146 K HA 0.492 4.823 4.320 0.019 0.000 0.258 146 K C -1.519 174.928 176.600 -0.256 0.000 0.944 146 K CA -0.473 55.740 56.287 -0.124 0.000 0.823 146 K CB 2.191 34.648 32.500 -0.072 0.000 1.113 146 K HN 0.567 nan 8.250 nan 0.000 0.431 147 W N 2.732 124.025 121.300 -0.011 0.000 2.433 147 W HA 0.327 4.998 4.660 0.018 0.000 0.315 147 W C 0.064 176.557 176.519 -0.043 0.000 1.087 147 W CA -0.563 56.776 57.345 -0.011 0.000 1.205 147 W CB 1.145 30.615 29.460 0.016 0.000 1.288 147 W HN 0.057 nan 8.180 nan 0.000 0.504 148 K N 4.869 125.361 120.400 0.154 0.000 2.345 148 K HA 0.568 4.899 4.320 0.019 0.000 0.255 148 K C -1.035 175.525 176.600 -0.067 0.000 0.934 148 K CA -0.937 55.358 56.287 0.013 0.000 0.801 148 K CB 2.422 34.892 32.500 -0.049 0.000 1.137 148 K HN 0.455 nan 8.250 nan 0.000 0.424 149 I N 2.323 122.781 120.570 -0.186 0.000 2.418 149 I HA 0.076 4.257 4.170 0.019 0.000 0.287 149 I C -0.394 175.477 176.117 -0.410 0.000 1.008 149 I CA -0.454 60.585 61.300 -0.436 0.000 1.104 149 I CB 1.439 39.144 38.000 -0.493 0.000 1.264 149 I HN 0.590 nan 8.210 nan 0.000 0.438 150 D N 5.439 125.600 120.400 -0.397 0.000 2.708 150 D HA -0.200 4.451 4.640 0.019 0.000 0.236 150 D C 1.148 177.349 176.300 -0.165 0.000 1.146 150 D CA 1.788 55.647 54.000 -0.235 0.000 0.662 150 D CB -0.802 39.903 40.800 -0.159 0.000 1.059 150 D HN 1.144 nan 8.370 nan 0.000 0.428 151 G N -1.313 107.393 108.800 -0.157 0.000 2.179 151 G HA2 -0.268 3.703 3.960 0.019 0.000 0.260 151 G HA3 -0.268 3.703 3.960 0.019 0.000 0.260 151 G C 0.289 175.135 174.900 -0.091 0.000 0.977 151 G CA 0.877 45.913 45.100 -0.106 0.000 0.641 151 G HN 1.315 nan 8.290 nan 0.000 0.533 152 S N -0.515 115.119 115.700 -0.109 0.000 2.503 152 S HA 0.680 5.161 4.470 0.019 0.000 0.301 152 S C -0.277 174.282 174.600 -0.067 0.000 1.087 152 S CA 0.069 58.220 58.200 -0.081 0.000 1.042 152 S CB 2.617 65.770 63.200 -0.078 0.000 1.043 152 S HN 0.723 nan 8.310 nan 0.000 0.489 153 E N 1.062 121.242 120.200 -0.033 0.000 2.414 153 E HA 0.269 4.630 4.350 0.019 0.000 0.263 153 E C -0.015 176.592 176.600 0.012 0.000 1.000 153 E CA -0.305 56.096 56.400 0.002 0.000 0.914 153 E CB 0.586 30.291 29.700 0.009 0.000 0.948 153 E HN 0.635 nan 8.360 nan 0.000 0.444 158 V N 1.791 121.681 119.914 -0.040 0.000 2.459 158 V HA 0.693 4.824 4.120 0.019 0.000 0.295 158 V C -0.589 175.527 176.094 0.038 0.000 1.029 158 V CA -1.032 61.256 62.300 -0.020 0.000 0.874 158 V CB 2.161 34.028 31.823 0.072 0.000 0.985 158 V HN 0.283 nan 8.190 nan 0.000 0.438 159 L N 5.435 126.684 121.223 0.044 0.000 2.319 159 L HA 0.615 4.966 4.340 0.019 0.000 0.281 159 L C -0.650 176.284 176.870 0.106 0.000 1.005 159 L CA -0.174 54.709 54.840 0.071 0.000 0.828 159 L CB 0.893 42.977 42.059 0.042 0.000 1.227 159 L HN 0.735 nan 8.230 nan 0.000 0.415 160 N N 2.802 121.583 118.700 0.136 0.000 2.362 160 N HA 0.607 5.359 4.740 0.019 0.000 0.298 160 N C -1.151 174.461 175.510 0.171 0.000 1.048 160 N CA -0.374 52.745 53.050 0.115 0.000 0.858 160 N CB 1.880 40.465 38.487 0.165 0.000 1.218 160 N HN 0.598 nan 8.380 nan 0.000 0.488 161 S N 1.768 117.519 115.700 0.085 0.000 2.619 161 S HA 0.370 4.851 4.470 0.019 0.000 0.280 161 S C -1.627 173.072 174.600 0.166 0.000 1.150 161 S CA -0.683 57.644 58.200 0.213 0.000 0.978 161 S CB 0.695 63.992 63.200 0.161 0.000 1.041 161 S HN 0.485 nan 8.310 nan 0.000 0.485 162 W N 3.681 125.060 121.300 0.131 0.000 2.438 162 W HA 0.301 4.972 4.660 0.018 0.000 0.324 162 W C 0.857 177.450 176.519 0.122 0.000 1.119 162 W CA -0.723 56.710 57.345 0.147 0.000 1.221 162 W CB 1.730 31.267 29.460 0.128 0.000 1.253 162 W HN 0.775 nan 8.180 nan 0.000 0.555 163 T N -0.578 114.157 114.554 0.301 0.000 2.856 163 T HA 0.040 4.401 4.350 0.019 0.000 0.306 163 T C 0.277 175.134 174.700 0.262 0.000 1.062 163 T CA -0.631 61.589 62.100 0.200 0.000 1.083 163 T CB 1.097 70.018 68.868 0.088 0.000 0.984 163 T HN 0.257 nan 8.240 nan 0.000 0.542 164 D N 1.017 121.514 120.400 0.163 0.000 2.362 164 D HA 0.027 4.678 4.640 0.019 0.000 0.238 164 D C 0.526 176.846 176.300 0.032 0.000 1.212 164 D CA -0.042 54.043 54.000 0.142 0.000 0.902 164 D CB 0.488 41.333 40.800 0.075 0.000 1.180 164 D HN 0.698 nan 8.370 nan 0.000 0.445 165 Q N 0.694 120.438 119.800 -0.094 0.000 2.349 165 Q HA -0.062 4.289 4.340 0.019 0.000 0.287 165 Q C -0.622 175.242 176.000 -0.227 0.000 1.044 165 Q CA 0.015 55.552 55.803 -0.442 0.000 0.918 165 Q CB 0.587 29.058 28.738 -0.445 0.000 1.242 165 Q HN 0.285 nan 8.270 nan 0.000 0.405 166 D N 0.858 121.110 120.400 -0.245 0.000 2.389 166 D HA 0.027 4.679 4.640 0.019 0.000 0.247 166 D C 0.118 176.354 176.300 -0.106 0.000 1.128 166 D CA 0.281 54.197 54.000 -0.140 0.000 0.884 166 D CB 0.932 41.656 40.800 -0.128 0.000 1.194 166 D HN 0.495 nan 8.370 nan 0.000 0.441 167 S N 2.761 118.422 115.700 -0.065 0.000 2.522 167 S HA -0.068 4.413 4.470 0.019 0.000 0.227 167 S C 1.477 176.055 174.600 -0.036 0.000 0.986 167 S CA 0.368 58.544 58.200 -0.039 0.000 0.929 167 S CB 0.032 63.221 63.200 -0.019 0.000 0.769 167 S HN 0.535 nan 8.310 nan 0.000 0.529 168 K N 1.289 121.661 120.400 -0.046 0.000 2.225 168 K HA -0.015 4.316 4.320 0.019 0.000 0.204 168 K C 0.913 177.483 176.600 -0.050 0.000 1.047 168 K CA 1.283 57.546 56.287 -0.039 0.000 0.970 168 K CB 0.112 32.593 32.500 -0.033 0.000 0.939 168 K HN 0.274 nan 8.250 nan 0.000 0.472 169 D N -0.860 119.502 120.400 -0.064 0.000 2.398 169 D HA 0.076 4.727 4.640 0.019 0.000 0.210 169 D C -0.168 176.071 176.300 -0.101 0.000 1.094 169 D CA 0.185 54.144 54.000 -0.069 0.000 0.839 169 D CB 0.665 41.435 40.800 -0.051 0.000 0.963 169 D HN 0.109 nan 8.370 nan 0.000 0.506 170 S N -0.952 114.672 115.700 -0.126 0.000 3.358 170 S HA -0.209 4.272 4.470 0.019 0.000 0.309 170 S C 0.660 175.143 174.600 -0.196 0.000 1.247 170 S CA 1.144 59.240 58.200 -0.173 0.000 0.961 170 S CB -2.791 60.302 63.200 -0.178 0.000 1.074 170 S HN 0.852 nan 8.310 nan 0.000 0.625 171 T N -1.302 113.146 114.554 -0.176 0.000 2.881 171 T HA 0.702 5.063 4.350 0.019 0.000 0.278 171 T C -0.163 174.288 174.700 -0.414 0.000 0.982 171 T CA -0.593 61.418 62.100 -0.148 0.000 0.989 171 T CB 0.844 69.671 68.868 -0.068 0.000 1.058 171 T HN 0.184 nan 8.240 nan 0.000 0.529 172 Y N -0.495 119.622 120.300 -0.304 0.000 2.496 172 Y HA 0.630 5.191 4.550 0.019 0.000 0.331 172 Y C 0.699 176.175 175.900 -0.707 0.000 1.140 172 Y CA -0.715 57.110 58.100 -0.459 0.000 1.166 172 Y CB 2.383 40.524 38.460 -0.531 0.000 1.249 172 Y HN 0.760 nan 8.280 nan 0.000 0.479 173 S N 2.320 117.911 115.700 -0.182 0.000 2.599 173 S HA 0.678 5.159 4.470 0.019 0.000 0.287 173 S C -1.283 173.359 174.600 0.070 0.000 1.105 173 S CA -0.923 57.248 58.200 -0.047 0.000 0.899 173 S CB 1.978 65.172 63.200 -0.010 0.000 1.100 173 S HN 0.629 nan 8.310 nan 0.000 0.482 174 M N 1.837 121.516 119.600 0.131 0.000 2.484 174 M HA 0.548 5.039 4.480 0.019 0.000 0.289 174 M C -1.516 174.783 176.300 -0.002 0.000 1.206 174 M CA -0.380 54.801 55.300 -0.197 0.000 0.892 174 M CB 2.176 34.358 32.600 -0.696 0.000 1.712 174 M HN 0.661 nan 8.290 nan 0.000 0.462 175 S N 1.691 117.395 115.700 0.007 0.000 2.482 175 S HA 0.661 5.142 4.470 0.019 0.000 0.303 175 S C -1.307 173.338 174.600 0.075 0.000 1.091 175 S CA -0.408 57.906 58.200 0.189 0.000 1.057 175 S CB 1.661 65.053 63.200 0.320 0.000 1.031 175 S HN 0.691 nan 8.310 nan 0.000 0.485 176 S N 2.983 118.765 115.700 0.136 0.000 2.561 176 S HA 0.689 5.170 4.470 0.019 0.000 0.303 176 S C -1.122 173.677 174.600 0.332 0.000 1.110 176 S CA -0.392 57.948 58.200 0.234 0.000 1.034 176 S CB 1.137 64.513 63.200 0.294 0.000 1.010 176 S HN 0.736 nan 8.310 nan 0.000 0.482 177 T N 5.135 119.793 114.554 0.173 0.000 2.840 177 T HA 0.437 4.798 4.350 0.019 0.000 0.287 177 T C -1.000 173.575 174.700 -0.209 0.000 0.991 177 T CA -0.413 61.684 62.100 -0.006 0.000 0.964 177 T CB 1.054 69.910 68.868 -0.021 0.000 0.954 177 T HN 0.547 nan 8.240 nan 0.000 0.438 178 L N 3.967 124.850 121.223 -0.566 0.000 2.272 178 L HA 0.646 4.997 4.340 0.019 0.000 0.289 178 L C -0.348 176.284 176.870 -0.396 0.000 1.032 178 L CA 0.251 54.673 54.840 -0.697 0.000 0.810 178 L CB 1.075 42.300 42.059 -1.389 0.000 1.205 178 L HN 0.553 nan 8.230 nan 0.000 0.422 179 T N 6.553 120.960 114.554 -0.246 0.000 2.779 179 T HA 0.620 4.981 4.350 0.019 0.000 0.280 179 T C -0.312 174.320 174.700 -0.112 0.000 0.987 179 T CA -0.358 61.641 62.100 -0.168 0.000 0.966 179 T CB 0.866 69.663 68.868 -0.119 0.000 0.933 179 T HN 0.457 nan 8.240 nan 0.000 0.442 180 L N 2.249 123.418 121.223 -0.091 0.000 2.301 180 L HA 0.617 4.968 4.340 0.019 0.000 0.264 180 L C 0.995 177.859 176.870 -0.011 0.000 1.016 180 L CA -1.278 53.555 54.840 -0.011 0.000 0.821 180 L CB 2.146 44.252 42.059 0.078 0.000 1.346 180 L HN 0.678 nan 8.230 nan 0.000 0.429 181 T N -2.731 111.841 114.554 0.030 0.000 2.860 181 T HA 0.086 4.447 4.350 0.019 0.000 0.299 181 T C 0.835 175.576 174.700 0.069 0.000 1.045 181 T CA -0.456 61.663 62.100 0.030 0.000 1.071 181 T CB 1.421 70.311 68.868 0.037 0.000 0.985 181 T HN 0.707 nan 8.240 nan 0.000 0.537 182 K N 0.600 121.031 120.400 0.051 0.000 2.057 182 K HA -0.174 4.157 4.320 0.019 0.000 0.207 182 K C 1.561 178.242 176.600 0.136 0.000 1.049 182 K CA 1.809 58.156 56.287 0.099 0.000 0.931 182 K CB -0.321 32.214 32.500 0.057 0.000 0.714 182 K HN 0.639 nan 8.250 nan 0.000 0.440 183 D N 0.425 120.875 120.400 0.083 0.000 2.123 183 D HA -0.182 4.469 4.640 0.019 0.000 0.196 183 D C 1.855 178.201 176.300 0.077 0.000 0.992 183 D CA 1.298 55.336 54.000 0.064 0.000 0.833 183 D CB -0.121 40.703 40.800 0.040 0.000 0.954 183 D HN 0.309 nan 8.370 nan 0.000 0.455 184 E N -0.415 119.852 120.200 0.111 0.000 2.072 184 E HA -0.170 4.191 4.350 0.019 0.000 0.190 184 E C 2.014 178.757 176.600 0.238 0.000 0.982 184 E CA 0.702 57.191 56.400 0.148 0.000 0.803 184 E CB -0.591 29.201 29.700 0.152 0.000 0.755 184 E HN 0.346 nan 8.360 nan 0.000 0.453 185 Y N 1.719 122.093 120.300 0.124 0.000 2.151 185 Y HA -0.205 4.356 4.550 0.019 0.000 0.284 185 Y C 1.573 177.579 175.900 0.176 0.000 1.166 185 Y CA 2.353 60.548 58.100 0.159 0.000 1.163 185 Y CB -0.100 38.368 38.460 0.014 0.000 0.974 185 Y HN 0.156 nan 8.280 nan 0.000 0.511 186 E N -0.424 119.796 120.200 0.032 0.000 2.511 186 E HA -0.087 4.274 4.350 0.019 0.000 0.196 186 E C 1.796 178.327 176.600 -0.116 0.000 1.066 186 E CA 0.181 56.536 56.400 -0.075 0.000 0.871 186 E CB -0.027 29.680 29.700 0.012 0.000 0.863 186 E HN 0.533 nan 8.360 nan 0.000 0.520 187 R N 0.029 120.430 120.500 -0.163 0.000 2.297 187 R HA 0.090 4.441 4.340 0.019 0.000 0.197 187 R C 0.411 176.320 176.300 -0.651 0.000 0.943 187 R CA 0.437 56.298 56.100 -0.398 0.000 1.038 187 R CB 0.334 30.325 30.300 -0.515 0.000 0.957 187 R HN 0.139 nan 8.270 nan 0.000 0.484 188 H N -1.806 117.233 119.070 -0.051 0.000 2.894 188 H HA 0.185 4.753 4.556 0.019 0.000 0.368 188 H C -0.112 175.151 175.328 -0.108 0.000 1.181 188 H CA -0.740 55.240 56.048 -0.112 0.000 1.146 188 H CB 1.783 31.427 29.762 -0.198 0.000 1.839 188 H HN -0.086 nan 8.280 nan 0.000 0.557 189 N N 0.089 118.768 118.700 -0.034 0.000 2.591 189 N HA -0.062 4.689 4.740 0.019 0.000 0.200 189 N C 0.116 175.573 175.510 -0.090 0.000 1.040 189 N CA 0.239 53.272 53.050 -0.029 0.000 0.911 189 N CB 0.701 39.170 38.487 -0.030 0.000 1.259 189 N HN 0.320 nan 8.380 nan 0.000 0.438 190 S N -0.064 115.472 115.700 -0.273 0.000 2.457 190 S HA 0.355 4.836 4.470 0.019 0.000 0.289 190 S C -1.504 172.720 174.600 -0.627 0.000 1.163 190 S CA -0.503 57.509 58.200 -0.312 0.000 1.078 190 S CB 0.141 63.217 63.200 -0.206 0.000 0.987 190 S HN 0.204 nan 8.310 nan 0.000 0.482 191 Y N 2.589 122.629 120.300 -0.435 0.000 2.331 191 Y HA 0.429 4.990 4.550 0.019 0.000 0.334 191 Y C 0.424 176.209 175.900 -0.191 0.000 0.960 191 Y CA -0.637 57.269 58.100 -0.325 0.000 1.130 191 Y CB 2.318 40.450 38.460 -0.547 0.000 1.164 191 Y HN 0.504 nan 8.280 nan 0.000 0.458 192 T N 2.981 117.585 114.554 0.083 0.000 2.881 192 T HA 0.444 4.805 4.350 0.019 0.000 0.290 192 T C -0.927 173.685 174.700 -0.146 0.000 1.000 192 T CA -0.712 61.373 62.100 -0.024 0.000 0.978 192 T CB 0.502 69.320 68.868 -0.083 0.000 0.997 192 T HN 0.753 nan 8.240 nan 0.000 0.443 193 c N 2.308 120.671 118.600 -0.394 0.000 2.382 193 c HA 0.811 5.392 4.570 0.019 0.000 0.327 193 c C -0.307 173.525 174.090 -0.431 0.000 1.250 193 c CA -0.861 54.996 56.329 -0.787 0.000 1.707 193 c CB 0.149 41.910 42.510 -1.248 0.000 2.272 193 c HN 0.904 nan 8.230 nan 0.000 0.506 194 E N 1.941 121.908 120.200 -0.387 0.000 2.185 194 E HA 0.578 4.939 4.350 0.019 0.000 0.261 194 E C -0.628 175.837 176.600 -0.224 0.000 0.879 194 E CA -0.298 55.961 56.400 -0.236 0.000 0.756 194 E CB 2.038 31.638 29.700 -0.167 0.000 1.152 194 E HN 0.951 nan 8.360 nan 0.000 0.416 195 A N 2.934 125.642 122.820 -0.186 0.000 2.249 195 A HA 0.484 4.815 4.320 0.019 0.000 0.314 195 A C -0.261 177.259 177.584 -0.108 0.000 1.290 195 A CA -0.483 51.452 52.037 -0.171 0.000 0.893 195 A CB 0.699 19.580 19.000 -0.199 0.000 1.165 195 A HN 0.465 nan 8.150 nan 0.000 0.530 196 T N 3.339 117.845 114.554 -0.080 0.000 2.770 196 T HA 0.497 4.858 4.350 0.019 0.000 0.283 196 T C -0.546 174.159 174.700 0.010 0.000 0.988 196 T CA -0.145 61.935 62.100 -0.033 0.000 0.957 196 T CB 0.453 69.300 68.868 -0.035 0.000 0.930 196 T HN 0.732 nan 8.240 nan 0.000 0.443 197 H N 2.138 121.154 119.070 -0.090 0.000 2.895 197 H HA 0.275 4.842 4.556 0.018 0.000 0.373 197 H C 0.846 176.157 175.328 -0.028 0.000 1.174 197 H CA -0.827 55.172 56.048 -0.081 0.000 1.144 197 H CB 1.895 31.583 29.762 -0.123 0.000 1.793 197 H HN 0.659 nan 8.280 nan 0.000 0.551 198 K N 0.519 120.610 120.400 -0.515 0.000 2.360 198 K HA -0.106 4.225 4.320 0.019 0.000 0.201 198 K C 1.115 177.664 176.600 -0.085 0.000 1.046 198 K CA 1.925 58.060 56.287 -0.255 0.000 0.940 198 K CB -0.207 32.136 32.500 -0.262 0.000 0.748 198 K HN 0.502 nan 8.250 nan 0.000 0.465 199 T N -2.211 112.365 114.554 0.037 0.000 3.051 199 T HA -0.033 4.329 4.350 0.019 0.000 0.269 199 T C 0.758 175.512 174.700 0.090 0.000 1.127 199 T CA 0.426 62.614 62.100 0.147 0.000 1.107 199 T CB 0.029 69.077 68.868 0.301 0.000 0.898 199 T HN 0.193 nan 8.240 nan 0.000 0.517 200 S N 0.085 115.823 115.700 0.062 0.000 2.535 200 S HA 0.433 4.914 4.470 0.019 0.000 0.272 200 S C 0.885 175.492 174.600 0.013 0.000 1.149 200 S CA -0.132 58.089 58.200 0.035 0.000 0.888 200 S CB 1.610 64.832 63.200 0.037 0.000 1.110 200 S HN 0.370 nan 8.310 nan 0.000 0.463 201 T N 0.623 115.180 114.554 0.005 0.000 3.072 201 T HA 0.142 4.503 4.350 0.019 0.000 0.266 201 T C 0.596 175.291 174.700 -0.008 0.000 1.127 201 T CA 0.403 62.500 62.100 -0.005 0.000 1.107 201 T CB -0.194 68.671 68.868 -0.005 0.000 0.910 201 T HN 0.358 nan 8.240 nan 0.000 0.513 202 S N 3.665 119.363 115.700 -0.004 0.000 2.452 202 S HA 0.465 4.946 4.470 0.019 0.000 0.284 202 S C -2.472 172.118 174.600 -0.016 0.000 1.171 202 S CA -1.092 57.102 58.200 -0.011 0.000 1.064 202 S CB 1.021 64.217 63.200 -0.008 0.000 0.967 202 S HN 0.315 nan 8.310 nan 0.000 0.484 203 P HA 0.204 nan 4.420 nan 0.000 0.271 203 P C -0.605 176.667 177.300 -0.048 0.000 1.218 203 P CA -0.284 62.790 63.100 -0.043 0.000 0.780 203 P CB 0.354 32.020 31.700 -0.057 0.000 0.901 204 I N 1.964 122.497 120.570 -0.061 0.000 2.352 204 I HA 0.158 4.340 4.170 0.019 0.000 0.290 204 I C -0.172 175.890 176.117 -0.090 0.000 1.036 204 I CA -0.463 60.798 61.300 -0.064 0.000 1.336 204 I CB 0.761 38.723 38.000 -0.064 0.000 1.407 204 I HN -0.035 nan 8.210 nan 0.000 0.497 205 V N 7.351 127.218 119.914 -0.078 0.000 2.417 205 V HA 0.447 4.578 4.120 0.019 0.000 0.291 205 V C -0.048 175.997 176.094 -0.081 0.000 1.024 205 V CA -0.776 61.469 62.300 -0.092 0.000 0.861 205 V CB 1.546 33.325 31.823 -0.073 0.000 0.985 205 V HN 0.558 nan 8.190 nan 0.000 0.436 206 K N 2.566 122.905 120.400 -0.101 0.000 2.378 206 K HA 0.772 5.103 4.320 0.019 0.000 0.252 206 K C -0.700 175.873 176.600 -0.045 0.000 0.931 206 K CA -0.400 55.846 56.287 -0.069 0.000 0.794 206 K CB 2.306 34.755 32.500 -0.085 0.000 1.181 206 K HN 0.654 nan 8.250 nan 0.000 0.425 207 S N 2.021 117.724 115.700 0.006 0.000 2.588 207 S HA 0.825 5.306 4.470 0.019 0.000 0.275 207 S C -1.608 173.075 174.600 0.138 0.000 1.130 207 S CA -0.771 57.442 58.200 0.022 0.000 0.855 207 S CB 0.684 63.864 63.200 -0.032 0.000 1.116 207 S HN 0.449 nan 8.310 nan 0.000 0.472 208 F N 1.197 121.207 119.950 0.100 0.000 2.613 208 F HA 0.747 5.285 4.527 0.019 0.000 0.314 208 F C -0.865 175.025 175.800 0.150 0.000 1.075 208 F CA -1.005 57.053 58.000 0.097 0.000 0.945 208 F CB 1.119 40.171 39.000 0.087 0.000 1.310 208 F HN 0.362 nan 8.300 nan 0.000 0.467 209 N N 1.817 120.661 118.700 0.241 0.000 2.342 209 N HA 0.325 5.076 4.740 0.019 0.000 0.293 209 N C 0.467 176.163 175.510 0.310 0.000 1.026 209 N CA -0.694 52.444 53.050 0.147 0.000 0.857 209 N CB 2.380 40.915 38.487 0.081 0.000 1.256 209 N HN 0.813 nan 8.380 nan 0.000 0.484 210 R N 1.916 122.576 120.500 0.266 0.000 2.117 210 R HA -0.198 4.154 4.340 0.019 0.000 0.243 210 R C 1.431 177.824 176.300 0.155 0.000 1.143 210 R CA 2.116 58.367 56.100 0.252 0.000 0.968 210 R CB -0.045 30.298 30.300 0.071 0.000 0.863 210 R HN 0.722 nan 8.270 nan 0.000 0.444 211 N N -0.251 118.510 118.700 0.102 0.000 2.443 211 N HA -0.174 4.577 4.740 0.019 0.000 0.184 211 N C 0.822 176.378 175.510 0.076 0.000 1.037 211 N CA 1.324 54.415 53.050 0.069 0.000 0.896 211 N CB 0.026 38.538 38.487 0.042 0.000 0.959 211 N HN 0.364 nan 8.380 nan 0.000 0.442 212 E N -0.590 119.674 120.200 0.107 0.000 2.479 212 E HA 0.123 4.484 4.350 0.019 0.000 0.193 212 E C 0.018 176.670 176.600 0.087 0.000 1.049 212 E CA -0.408 56.047 56.400 0.092 0.000 0.870 212 E CB 0.233 29.995 29.700 0.104 0.000 0.944 212 E HN 0.373 nan 8.360 nan 0.000 0.492 213 C N 0.000 119.359 119.300 0.098 0.000 2.653 213 C HA 0.000 4.471 4.460 0.019 0.000 0.325 213 C CA 0.000 59.057 59.018 0.065 0.000 1.963 213 C CB 0.000 27.785 27.740 0.076 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568