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 3ef2_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLRRGIYHIE NAGVPSAIDL KDGSSSDGTP IVGWQFTPDT INWHQLWLAE DATA SEQUENCE PIPNVADTFT LCNLFSGTYM DLYNGSSEAG TAVNGWQGTA FTTNPHQLWT DATA SEQUENCE IKKSSDGTSY KIQNYGSKTF VDLVNGDSSD GAKIAGWTGT WDEGNPHQKW DATA SEQUENCE YFNRMSVSSA EAQAAIARNP HIHGTYRGYI LDGEYLVLPN ATFTQIWKDS DATA SEQUENCE GLPGSKWREQ IYDXDDFAIA MKAAVGKWGA DSWKANGFAI FCGVMLGVNK DATA SEQUENCE AGDAAHAYNF TLTKDHADIV FFEPQNGGYL NDIGYDSYMA FY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.726 174.600 0.211 0.000 1.055 2 S CA 0.000 58.306 58.200 0.177 0.000 1.107 2 S CB 0.000 63.306 63.200 0.177 0.000 0.593 3 L N 3.099 124.443 121.223 0.202 0.000 2.578 3 L HA 0.203 4.540 4.340 -0.006 0.000 0.279 3 L C 0.173 177.145 176.870 0.170 0.000 1.227 3 L CA 0.761 55.589 54.840 -0.021 0.000 0.900 3 L CB 0.218 41.877 42.059 -0.668 0.000 1.144 3 L HN 0.516 nan 8.230 nan 0.000 0.496 4 R N 4.318 124.932 120.500 0.191 0.000 2.531 4 R HA 0.254 4.590 4.340 -0.006 0.000 0.273 4 R C -0.166 176.341 176.300 0.344 0.000 1.070 4 R CA -0.697 55.568 56.100 0.276 0.000 1.112 4 R CB 0.207 30.654 30.300 0.244 0.000 1.049 4 R HN 0.687 nan 8.270 nan 0.000 0.508 5 R N 0.357 121.062 120.500 0.341 0.000 2.566 5 R HA 0.159 4.495 4.340 -0.006 0.000 0.273 5 R C 0.108 176.551 176.300 0.238 0.000 0.981 5 R CA 1.446 57.737 56.100 0.318 0.000 1.091 5 R CB 0.068 30.520 30.300 0.254 0.000 0.924 5 R HN 0.868 nan 8.270 nan 0.000 0.411 6 G N 3.067 111.987 108.800 0.200 0.000 2.343 6 G HA2 0.159 4.116 3.960 -0.006 0.000 0.289 6 G HA3 0.159 4.116 3.960 -0.006 0.000 0.289 6 G C -1.375 173.404 174.900 -0.201 0.000 1.295 6 G CA -0.933 44.138 45.100 -0.048 0.000 0.869 6 G HN 0.516 nan 8.290 nan 0.000 0.522 7 I N 0.630 120.930 120.570 -0.451 0.000 2.336 7 I HA 0.523 4.690 4.170 -0.006 0.000 0.292 7 I C -0.964 174.790 176.117 -0.605 0.000 0.991 7 I CA -0.647 60.401 61.300 -0.421 0.000 1.227 7 I CB 1.359 39.089 38.000 -0.449 0.000 1.366 7 I HN 0.401 nan 8.210 nan 0.000 0.466 8 Y N 3.837 124.120 120.300 -0.029 0.000 2.462 8 Y HA 0.363 4.910 4.550 -0.006 0.000 0.346 8 Y C 0.009 175.908 175.900 -0.001 0.000 0.976 8 Y CA -0.737 57.359 58.100 -0.007 0.000 1.044 8 Y CB 1.542 39.991 38.460 -0.019 0.000 1.230 8 Y HN 0.464 nan 8.280 nan 0.000 0.455 9 H N 4.402 123.491 119.070 0.031 0.000 2.556 9 H HA 0.480 5.033 4.556 -0.006 0.000 0.310 9 H C -1.214 174.043 175.328 -0.117 0.000 1.057 9 H CA -0.435 55.581 56.048 -0.054 0.000 1.264 9 H CB 0.642 30.322 29.762 -0.137 0.000 1.404 9 H HN 0.663 nan 8.280 nan 0.000 0.462 10 I N 5.240 125.530 120.570 -0.468 0.000 2.328 10 I HA 0.135 4.302 4.170 -0.006 0.000 0.287 10 I C 0.045 175.995 176.117 -0.277 0.000 1.012 10 I CA -0.209 60.778 61.300 -0.521 0.000 1.195 10 I CB 1.350 38.800 38.000 -0.916 0.000 1.350 10 I HN 0.519 nan 8.210 nan 0.000 0.464 11 E N 7.280 127.471 120.200 -0.016 0.000 2.176 11 E HA 0.187 4.533 4.350 -0.006 0.000 0.267 11 E C -0.610 176.166 176.600 0.293 0.000 0.893 11 E CA -0.699 55.775 56.400 0.124 0.000 0.761 11 E CB 1.291 31.041 29.700 0.084 0.000 1.133 11 E HN 0.589 nan 8.360 nan 0.000 0.409 12 N N 2.960 121.772 118.700 0.188 0.000 2.407 12 N HA -0.084 4.652 4.740 -0.006 0.000 0.250 12 N C 0.493 175.902 175.510 -0.168 0.000 1.236 12 N CA 0.659 53.489 53.050 -0.367 0.000 0.879 12 N CB 1.177 39.375 38.487 -0.482 0.000 1.088 12 N HN 0.603 nan 8.380 nan 0.000 0.450 13 A N 3.090 125.673 122.820 -0.395 0.000 2.067 13 A HA 0.063 4.380 4.320 -0.006 0.000 0.217 13 A C 1.761 179.311 177.584 -0.056 0.000 1.156 13 A CA 1.391 53.288 52.037 -0.233 0.000 0.683 13 A CB -0.315 18.370 19.000 -0.525 0.000 0.808 13 A HN 0.789 nan 8.150 nan 0.000 0.455 14 G N -0.857 107.864 108.800 -0.132 0.000 2.510 14 G HA2 0.353 4.309 3.960 -0.006 0.000 0.212 14 G HA3 0.353 4.309 3.960 -0.006 0.000 0.212 14 G C 0.513 175.400 174.900 -0.022 0.000 1.151 14 G CA 1.054 46.114 45.100 -0.066 0.000 0.817 14 G HN 1.087 nan 8.290 nan 0.000 0.534 15 V N -3.263 116.637 119.914 -0.023 0.000 3.007 15 V HA 0.684 4.801 4.120 -0.006 0.000 0.311 15 V C -2.815 173.328 176.094 0.081 0.000 1.120 15 V CA -2.684 59.622 62.300 0.011 0.000 0.980 15 V CB 2.512 34.324 31.823 -0.019 0.000 1.033 15 V HN -0.041 nan 8.190 nan 0.000 0.429 16 P HA 0.297 nan 4.420 nan 0.000 0.230 16 P C -0.243 177.236 177.300 0.299 0.000 1.791 16 P CA 0.266 63.491 63.100 0.208 0.000 1.020 16 P CB 0.017 31.714 31.700 -0.006 0.000 1.977 17 S N 0.696 116.602 115.700 0.343 0.000 2.502 17 S HA 0.692 5.159 4.470 -0.006 0.000 0.304 17 S C 0.033 174.880 174.600 0.412 0.000 1.097 17 S CA -0.491 57.930 58.200 0.367 0.000 1.045 17 S CB 1.790 65.121 63.200 0.217 0.000 1.019 17 S HN 0.378 nan 8.310 nan 0.000 0.481 18 A N 2.734 125.799 122.820 0.408 0.000 2.282 18 A HA 0.730 5.047 4.320 -0.006 0.000 0.319 18 A C -0.097 177.584 177.584 0.162 0.000 1.121 18 A CA -0.762 51.337 52.037 0.103 0.000 0.836 18 A CB 0.250 19.104 19.000 -0.244 0.000 1.146 18 A HN 0.847 nan 8.150 nan 0.000 0.494 19 I N 2.081 122.644 120.570 -0.013 0.000 2.505 19 I HA 0.089 4.255 4.170 -0.006 0.000 0.287 19 I C -0.273 176.015 176.117 0.285 0.000 1.104 19 I CA 0.472 61.744 61.300 -0.047 0.000 1.387 19 I CB 0.226 37.898 38.000 -0.548 0.000 1.404 19 I HN 0.565 nan 8.210 nan 0.000 0.528 20 D N 7.374 127.956 120.400 0.304 0.000 2.757 20 D HA 0.208 4.844 4.640 -0.006 0.000 0.249 20 D C -1.190 175.279 176.300 0.282 0.000 1.168 20 D CA -0.688 53.496 54.000 0.307 0.000 0.870 20 D CB 2.354 43.324 40.800 0.284 0.000 1.411 20 D HN 0.243 nan 8.370 nan 0.000 0.525 21 L N 3.951 125.308 121.223 0.225 0.000 2.315 21 L HA 0.276 4.612 4.340 -0.006 0.000 0.283 21 L C 0.321 177.162 176.870 -0.049 0.000 1.089 21 L CA -0.192 54.725 54.840 0.128 0.000 0.833 21 L CB 0.459 42.539 42.059 0.034 0.000 1.170 21 L HN 0.304 nan 8.230 nan 0.000 0.442 22 K N 4.073 124.463 120.400 -0.016 0.000 2.453 22 K HA -0.060 4.256 4.320 -0.006 0.000 0.280 22 K C 0.508 176.968 176.600 -0.233 0.000 1.045 22 K CA 0.642 56.871 56.287 -0.097 0.000 1.059 22 K CB 0.106 32.619 32.500 0.022 0.000 0.901 22 K HN 0.822 nan 8.250 nan 0.000 0.475 23 D N 2.886 123.057 120.400 -0.381 0.000 3.077 23 D HA -0.192 4.445 4.640 -0.006 0.000 0.217 23 D C 0.548 176.330 176.300 -0.864 0.000 1.162 23 D CA 1.832 55.557 54.000 -0.458 0.000 0.943 23 D CB -1.131 39.552 40.800 -0.195 0.000 1.122 23 D HN 0.998 nan 8.370 nan 0.000 0.413 24 G N -0.673 107.432 108.800 -1.158 0.000 2.212 24 G HA2 -0.349 3.608 3.960 -0.006 0.000 0.267 24 G HA3 -0.349 3.608 3.960 -0.006 0.000 0.267 24 G C 0.268 175.133 174.900 -0.058 0.000 1.002 24 G CA 1.172 45.913 45.100 -0.599 0.000 0.729 24 G HN 1.093 nan 8.290 nan 0.000 0.517 25 S N -0.541 115.084 115.700 -0.126 0.000 2.533 25 S HA 0.477 4.943 4.470 -0.006 0.000 0.282 25 S C 1.619 176.192 174.600 -0.044 0.000 1.304 25 S CA 0.598 58.764 58.200 -0.057 0.000 1.063 25 S CB 0.853 64.012 63.200 -0.069 0.000 0.881 25 S HN 0.453 nan 8.310 nan 0.000 0.493 26 S N 3.237 118.903 115.700 -0.057 0.000 2.603 26 S HA 0.070 4.536 4.470 -0.006 0.000 0.220 26 S C 0.596 175.144 174.600 -0.086 0.000 0.967 26 S CA -0.112 58.047 58.200 -0.068 0.000 0.920 26 S CB -0.017 63.130 63.200 -0.089 0.000 0.773 26 S HN 0.718 nan 8.310 nan 0.000 0.529 27 S N 3.025 118.668 115.700 -0.095 0.000 2.549 27 S HA 0.050 4.517 4.470 -0.006 0.000 0.286 27 S C -0.067 174.400 174.600 -0.222 0.000 1.314 27 S CA -0.354 57.761 58.200 -0.142 0.000 1.062 27 S CB 0.199 63.330 63.200 -0.115 0.000 0.865 27 S HN 0.294 nan 8.310 nan 0.000 0.498 28 D N 1.570 121.727 120.400 -0.405 0.000 2.487 28 D HA 0.335 4.971 4.640 -0.006 0.000 0.243 28 D C 1.284 177.182 176.300 -0.670 0.000 1.154 28 D CA 1.455 54.938 54.000 -0.861 0.000 0.876 28 D CB 0.455 40.393 40.800 -1.438 0.000 1.161 28 D HN 0.858 nan 8.370 nan 0.000 0.478 29 G N 2.035 110.610 108.800 -0.375 0.000 2.157 29 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.239 29 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.239 29 G C 0.556 175.492 174.900 0.060 0.000 0.982 29 G CA 0.117 45.245 45.100 0.047 0.000 0.650 29 G HN 0.573 nan 8.290 nan 0.000 0.527 30 T N 4.219 118.790 114.554 0.028 0.000 2.867 30 T HA 0.417 4.764 4.350 -0.006 0.000 0.297 30 T C -1.681 173.079 174.700 0.101 0.000 0.989 30 T CA 0.192 62.317 62.100 0.041 0.000 1.159 30 T CB 1.350 70.228 68.868 0.016 0.000 0.928 30 T HN 0.283 nan 8.240 nan 0.000 0.538 31 P HA 0.231 nan 4.420 nan 0.000 0.268 31 P C -0.439 176.944 177.300 0.137 0.000 1.205 31 P CA -0.209 62.960 63.100 0.115 0.000 0.771 31 P CB 0.565 32.327 31.700 0.103 0.000 0.858 32 I N 2.969 123.626 120.570 0.146 0.000 2.336 32 I HA 0.293 4.460 4.170 -0.006 0.000 0.292 32 I C 0.590 176.786 176.117 0.131 0.000 0.991 32 I CA -0.659 60.730 61.300 0.148 0.000 1.227 32 I CB 1.449 39.503 38.000 0.090 0.000 1.366 32 I HN 0.173 nan 8.210 nan 0.000 0.466 33 V N 2.615 122.639 119.914 0.182 0.000 3.130 33 V HA 0.830 4.947 4.120 -0.006 0.000 0.310 33 V C 0.146 176.401 176.094 0.269 0.000 1.158 33 V CA -0.824 61.611 62.300 0.225 0.000 1.029 33 V CB 1.418 33.423 31.823 0.302 0.000 1.057 33 V HN 0.736 nan 8.190 nan 0.000 0.436 34 G N 1.340 110.293 108.800 0.256 0.000 2.403 34 G HA2 0.469 4.426 3.960 -0.006 0.000 0.259 34 G HA3 0.469 4.426 3.960 -0.006 0.000 0.259 34 G C -1.064 174.052 174.900 0.360 0.000 1.244 34 G CA -0.210 45.059 45.100 0.283 0.000 0.849 34 G HN 0.907 nan 8.290 nan 0.000 0.532 35 W N 2.652 124.061 121.300 0.183 0.000 3.372 35 W HA 0.287 4.944 4.660 -0.005 0.000 0.315 35 W C 0.027 176.696 176.519 0.250 0.000 1.223 35 W CA -0.733 56.722 57.345 0.184 0.000 1.202 35 W CB 1.615 31.186 29.460 0.184 0.000 1.367 35 W HN 0.855 nan 8.180 nan 0.000 0.531 36 Q N 2.735 122.707 119.800 0.286 0.000 2.524 36 Q HA 0.421 4.758 4.340 -0.006 0.000 0.246 36 Q C -0.956 175.344 176.000 0.500 0.000 1.063 36 Q CA 0.418 56.381 55.803 0.267 0.000 0.945 36 Q CB 0.966 29.720 28.738 0.026 0.000 1.292 36 Q HN 0.279 nan 8.270 nan 0.000 0.518 37 F N -2.507 117.597 119.950 0.257 0.000 2.664 37 F HA 0.673 5.196 4.527 -0.006 0.000 0.317 37 F C -1.288 174.597 175.800 0.141 0.000 1.108 37 F CA -1.165 56.979 58.000 0.240 0.000 0.957 37 F CB 1.699 40.906 39.000 0.344 0.000 1.365 37 F HN 0.392 nan 8.300 nan 0.000 0.475 38 T N 2.343 117.074 114.554 0.296 0.000 2.809 38 T HA 0.461 4.808 4.350 -0.006 0.000 0.296 38 T C -2.823 171.994 174.700 0.196 0.000 1.015 38 T CA -1.304 60.882 62.100 0.145 0.000 0.954 38 T CB 1.309 70.240 68.868 0.104 0.000 0.950 38 T HN 0.300 nan 8.240 nan 0.000 0.450 39 P HA 0.184 nan 4.420 nan 0.000 0.269 39 P C 0.064 177.399 177.300 0.058 0.000 1.215 39 P CA 0.184 63.376 63.100 0.153 0.000 0.780 39 P CB 0.289 32.070 31.700 0.135 0.000 0.898 40 D N -1.487 118.922 120.400 0.015 0.000 2.907 40 D HA -0.115 4.521 4.640 -0.006 0.000 0.226 40 D C 0.057 176.359 176.300 0.004 0.000 1.141 40 D CA 1.580 55.578 54.000 -0.003 0.000 0.779 40 D CB -1.730 39.068 40.800 -0.004 0.000 1.095 40 D HN 0.581 nan 8.370 nan 0.000 0.430 41 T N -3.383 111.170 114.554 -0.001 0.000 2.887 41 T HA 0.654 5.000 4.350 -0.006 0.000 0.292 41 T C 0.144 174.814 174.700 -0.049 0.000 1.087 41 T CA -1.034 61.072 62.100 0.009 0.000 1.009 41 T CB 2.197 71.095 68.868 0.051 0.000 1.203 41 T HN -0.044 nan 8.240 nan 0.000 0.518 42 I N 2.541 123.073 120.570 -0.063 0.000 2.363 42 I HA 0.200 4.367 4.170 -0.006 0.000 0.292 42 I C 0.008 175.985 176.117 -0.234 0.000 1.075 42 I CA -0.371 60.801 61.300 -0.213 0.000 1.333 42 I CB -0.475 37.297 38.000 -0.380 0.000 1.415 42 I HN 0.688 nan 8.210 nan 0.000 0.502 43 N N 6.455 125.051 118.700 -0.173 0.000 2.602 43 N HA 0.095 4.832 4.740 -0.006 0.000 0.238 43 N C 0.584 176.073 175.510 -0.034 0.000 1.084 43 N CA -0.375 52.648 53.050 -0.045 0.000 0.952 43 N CB 0.372 38.867 38.487 0.013 0.000 1.244 43 N HN 0.501 nan 8.380 nan 0.000 0.512 44 W N 0.016 121.249 121.300 -0.111 0.000 2.350 44 W HA -0.127 4.530 4.660 -0.006 0.000 0.289 44 W C 1.225 177.668 176.519 -0.128 0.000 1.215 44 W CA 0.865 58.108 57.345 -0.171 0.000 1.236 44 W CB -0.132 28.993 29.460 -0.559 0.000 1.130 44 W HN 0.664 nan 8.180 nan 0.000 0.541 45 H N -1.679 117.395 119.070 0.007 0.000 2.549 45 H HA 0.170 4.722 4.556 -0.006 0.000 0.279 45 H C 0.839 176.096 175.328 -0.119 0.000 1.018 45 H CA 0.121 56.107 56.048 -0.104 0.000 1.175 45 H CB 0.275 29.924 29.762 -0.188 0.000 1.485 45 H HN 0.206 nan 8.280 nan 0.000 0.543 46 Q N 0.973 120.794 119.800 0.035 0.000 2.110 46 Q HA 0.269 4.605 4.340 -0.006 0.000 0.232 46 Q C -0.722 175.260 176.000 -0.031 0.000 0.810 46 Q CA -0.077 55.772 55.803 0.077 0.000 1.083 46 Q CB 1.382 30.281 28.738 0.268 0.000 1.193 46 Q HN 0.328 nan 8.270 nan 0.000 0.471 47 L N 0.596 121.618 121.223 -0.335 0.000 2.322 47 L HA 0.545 4.882 4.340 -0.006 0.000 0.281 47 L C -1.220 175.271 176.870 -0.631 0.000 1.014 47 L CA -0.676 53.960 54.840 -0.339 0.000 0.815 47 L CB 1.085 42.918 42.059 -0.378 0.000 1.247 47 L HN 0.119 nan 8.230 nan 0.000 0.421 48 W N 4.320 125.517 121.300 -0.172 0.000 2.715 48 W HA 0.461 5.118 4.660 -0.005 0.000 0.331 48 W C -0.775 175.670 176.519 -0.123 0.000 1.031 48 W CA -0.514 56.739 57.345 -0.154 0.000 1.237 48 W CB 1.637 30.998 29.460 -0.164 0.000 1.378 48 W HN 0.145 nan 8.180 nan 0.000 0.454 49 L N 4.149 125.387 121.223 0.024 0.000 2.283 49 L HA 0.713 5.050 4.340 -0.006 0.000 0.287 49 L C 0.177 177.145 176.870 0.163 0.000 1.073 49 L CA -0.255 54.584 54.840 -0.002 0.000 0.822 49 L CB 0.204 42.185 42.059 -0.130 0.000 1.186 49 L HN 0.494 nan 8.230 nan 0.000 0.436 50 A N 5.374 128.338 122.820 0.240 0.000 2.269 50 A HA 0.500 4.817 4.320 -0.006 0.000 0.302 50 A C -0.169 177.628 177.584 0.355 0.000 1.266 50 A CA -0.505 51.690 52.037 0.263 0.000 0.894 50 A CB 0.027 19.069 19.000 0.069 0.000 1.147 50 A HN 0.686 nan 8.150 nan 0.000 0.537 51 E N 3.638 124.068 120.200 0.385 0.000 2.113 51 E HA 0.327 4.674 4.350 -0.006 0.000 0.273 51 E C -2.692 174.122 176.600 0.356 0.000 0.924 51 E CA -1.804 54.774 56.400 0.296 0.000 0.764 51 E CB 1.677 31.382 29.700 0.007 0.000 1.104 51 E HN 0.387 nan 8.360 nan 0.000 0.406 52 P HA 0.121 nan 4.420 nan 0.000 0.271 52 P C -0.145 177.177 177.300 0.036 0.000 1.216 52 P CA -0.323 62.703 63.100 -0.123 0.000 0.776 52 P CB 0.611 32.249 31.700 -0.104 0.000 0.881 53 I N 4.732 125.226 120.570 -0.126 0.000 2.352 53 I HA 0.200 4.367 4.170 -0.006 0.000 0.290 53 I C -2.010 174.061 176.117 -0.077 0.000 1.036 53 I CA -2.996 58.299 61.300 -0.010 0.000 1.336 53 I CB 0.025 37.953 38.000 -0.120 0.000 1.407 53 I HN 0.141 nan 8.210 nan 0.000 0.497 54 P HA 0.117 nan 4.420 nan 0.000 0.264 54 P C 0.145 177.388 177.300 -0.095 0.000 1.193 54 P CA 0.249 63.292 63.100 -0.095 0.000 0.763 54 P CB 0.276 31.892 31.700 -0.141 0.000 0.810 55 N N -0.418 118.231 118.700 -0.086 0.000 2.778 55 N HA -0.130 4.607 4.740 -0.006 0.000 0.249 55 N C -0.781 174.679 175.510 -0.083 0.000 1.069 55 N CA 0.756 53.763 53.050 -0.072 0.000 0.831 55 N CB -1.780 36.672 38.487 -0.058 0.000 1.142 55 N HN 0.204 nan 8.380 nan 0.000 0.573 56 V N 0.454 120.293 119.914 -0.126 0.000 2.325 56 V HA 0.631 4.748 4.120 -0.006 0.000 0.280 56 V C 0.657 176.653 176.094 -0.163 0.000 1.016 56 V CA -0.940 61.267 62.300 -0.155 0.000 0.818 56 V CB 1.482 33.130 31.823 -0.292 0.000 1.019 56 V HN 0.356 nan 8.190 nan 0.000 0.434 57 A N 3.481 126.246 122.820 -0.092 0.000 2.546 57 A HA 0.297 4.614 4.320 -0.006 0.000 0.243 57 A C 0.952 178.484 177.584 -0.088 0.000 1.063 57 A CA 0.405 52.393 52.037 -0.082 0.000 0.757 57 A CB -0.285 18.693 19.000 -0.036 0.000 0.991 57 A HN 1.015 nan 8.150 nan 0.000 0.503 58 D N 0.580 120.909 120.400 -0.118 0.000 2.911 58 D HA -0.131 4.506 4.640 -0.006 0.000 0.227 58 D C -0.165 176.127 176.300 -0.013 0.000 1.164 58 D CA 1.915 55.913 54.000 -0.003 0.000 0.782 58 D CB -1.580 39.279 40.800 0.098 0.000 1.094 58 D HN 0.610 nan 8.370 nan 0.000 0.425 59 T N 0.062 114.376 114.554 -0.399 0.000 2.841 59 T HA 0.695 5.042 4.350 -0.006 0.000 0.283 59 T C -0.233 174.155 174.700 -0.520 0.000 1.000 59 T CA -0.420 61.541 62.100 -0.231 0.000 0.977 59 T CB 1.525 70.246 68.868 -0.244 0.000 0.979 59 T HN -0.024 nan 8.240 nan 0.000 0.446 60 F N 0.625 120.624 119.950 0.082 0.000 2.631 60 F HA 0.522 5.046 4.527 -0.006 0.000 0.308 60 F C 0.674 176.592 175.800 0.198 0.000 1.097 60 F CA -1.196 56.878 58.000 0.125 0.000 0.952 60 F CB 1.825 40.905 39.000 0.133 0.000 1.307 60 F HN 0.538 nan 8.300 nan 0.000 0.450 61 T N 0.093 114.875 114.554 0.380 0.000 2.922 61 T HA 0.745 5.091 4.350 -0.006 0.000 0.285 61 T C -0.777 174.205 174.700 0.470 0.000 1.005 61 T CA -0.708 61.651 62.100 0.431 0.000 1.061 61 T CB 1.213 70.261 68.868 0.300 0.000 1.007 61 T HN 0.513 nan 8.240 nan 0.000 0.502 62 L N 1.802 123.321 121.223 0.493 0.000 2.345 62 L HA 0.443 4.779 4.340 -0.006 0.000 0.274 62 L C -0.309 176.798 176.870 0.396 0.000 0.999 62 L CA -0.924 54.117 54.840 0.334 0.000 0.849 62 L CB 1.507 43.573 42.059 0.012 0.000 1.220 62 L HN 0.857 nan 8.230 nan 0.000 0.422 63 C N 4.157 123.576 119.300 0.198 0.000 2.295 63 C HA 0.294 4.750 4.460 -0.006 0.000 0.331 63 C C 0.472 175.366 174.990 -0.159 0.000 1.280 63 C CA -0.764 58.106 59.018 -0.246 0.000 1.746 63 C CB 0.629 28.093 27.740 -0.460 0.000 2.328 63 C HN 0.796 nan 8.230 nan 0.000 0.521 64 N N 4.000 122.489 118.700 -0.352 0.000 2.468 64 N HA -0.010 4.726 4.740 -0.006 0.000 0.265 64 N C 0.840 176.120 175.510 -0.383 0.000 1.199 64 N CA -0.042 52.559 53.050 -0.748 0.000 0.928 64 N CB 0.759 38.749 38.487 -0.829 0.000 1.059 64 N HN 0.825 nan 8.380 nan 0.000 0.467 65 L N 5.279 126.277 121.223 -0.375 0.000 2.083 65 L HA -0.112 4.225 4.340 -0.006 0.000 0.209 65 L C 1.800 178.839 176.870 0.280 0.000 1.083 65 L CA 1.589 56.293 54.840 -0.227 0.000 0.752 65 L CB -0.577 41.093 42.059 -0.648 0.000 0.899 65 L HN 0.640 nan 8.230 nan 0.000 0.433 66 F N -0.677 119.425 119.950 0.253 0.000 2.118 66 F HA -0.152 4.371 4.527 -0.006 0.000 0.293 66 F C 2.707 178.565 175.800 0.098 0.000 1.102 66 F CA 1.506 59.710 58.000 0.341 0.000 1.247 66 F CB -0.473 38.718 39.000 0.320 0.000 1.017 66 F HN 0.209 nan 8.300 nan 0.000 0.475 67 S N -0.650 115.037 115.700 -0.022 0.000 2.470 67 S HA 0.200 4.667 4.470 -0.006 0.000 0.225 67 S C 1.899 176.414 174.600 -0.142 0.000 1.006 67 S CA 0.558 58.666 58.200 -0.152 0.000 0.934 67 S CB -0.487 62.678 63.200 -0.057 0.000 0.778 67 S HN 0.902 nan 8.310 nan 0.000 0.517 68 G N 1.527 110.251 108.800 -0.127 0.000 2.168 68 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.263 68 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.263 68 G C 0.263 175.059 174.900 -0.173 0.000 0.977 68 G CA 0.771 45.795 45.100 -0.127 0.000 0.659 68 G HN 1.232 nan 8.290 nan 0.000 0.533 69 T N -2.233 112.233 114.554 -0.146 0.000 2.927 69 T HA 0.702 5.048 4.350 -0.006 0.000 0.281 69 T C -0.202 174.438 174.700 -0.101 0.000 0.998 69 T CA -0.805 61.287 62.100 -0.013 0.000 1.019 69 T CB 2.008 70.930 68.868 0.090 0.000 1.061 69 T HN 0.279 nan 8.240 nan 0.000 0.518 70 Y N 0.417 120.888 120.300 0.285 0.000 2.420 70 Y HA 0.443 4.989 4.550 -0.006 0.000 0.334 70 Y C 0.784 176.937 175.900 0.421 0.000 1.094 70 Y CA -1.323 56.988 58.100 0.352 0.000 1.126 70 Y CB 1.820 40.461 38.460 0.303 0.000 1.217 70 Y HN 0.696 nan 8.280 nan 0.000 0.462 71 M N 4.000 123.917 119.600 0.528 0.000 2.269 71 M HA 0.031 4.508 4.480 -0.006 0.000 0.350 71 M C -1.084 175.596 176.300 0.633 0.000 1.429 71 M CA 0.951 56.450 55.300 0.333 0.000 1.063 71 M CB 0.077 32.515 32.600 -0.270 0.000 1.841 71 M HN 0.678 nan 8.290 nan 0.000 0.455 72 D N 5.931 126.666 120.400 0.558 0.000 2.788 72 D HA 0.223 4.860 4.640 -0.006 0.000 0.247 72 D C -1.916 174.637 176.300 0.422 0.000 1.236 72 D CA -0.588 53.711 54.000 0.498 0.000 0.898 72 D CB 1.684 42.737 40.800 0.422 0.000 1.401 72 D HN 0.591 nan 8.370 nan 0.000 0.549 73 L N 5.681 127.087 121.223 0.306 0.000 2.315 73 L HA 0.254 4.591 4.340 -0.006 0.000 0.283 73 L C -0.757 176.066 176.870 -0.078 0.000 1.089 73 L CA -0.375 54.558 54.840 0.155 0.000 0.833 73 L CB 0.262 42.321 42.059 -0.000 0.000 1.170 73 L HN 0.339 nan 8.230 nan 0.000 0.442 74 Y N 6.648 126.889 120.300 -0.099 0.000 2.745 74 Y HA -0.020 4.527 4.550 -0.006 0.000 0.335 74 Y C 1.199 176.896 175.900 -0.337 0.000 1.212 74 Y CA 0.564 58.552 58.100 -0.187 0.000 1.535 74 Y CB -0.207 38.235 38.460 -0.030 0.000 1.220 74 Y HN 0.878 nan 8.280 nan 0.000 0.531 75 N N 3.613 121.676 118.700 -1.061 0.000 2.713 75 N HA -0.221 4.516 4.740 -0.006 0.000 0.251 75 N C 0.983 175.912 175.510 -0.967 0.000 1.117 75 N CA 1.495 53.972 53.050 -0.956 0.000 0.770 75 N CB -1.423 36.629 38.487 -0.724 0.000 1.137 75 N HN 1.223 nan 8.380 nan 0.000 0.566 76 G N -0.616 107.450 108.800 -1.224 0.000 2.187 76 G HA2 -0.354 3.603 3.960 -0.006 0.000 0.261 76 G HA3 -0.354 3.603 3.960 -0.006 0.000 0.261 76 G C 0.136 174.845 174.900 -0.319 0.000 1.000 76 G CA 1.026 45.722 45.100 -0.674 0.000 0.718 76 G HN 0.885 nan 8.290 nan 0.000 0.519 77 S N -0.034 115.504 115.700 -0.270 0.000 2.533 77 S HA 0.441 4.908 4.470 -0.006 0.000 0.282 77 S C 1.772 176.301 174.600 -0.119 0.000 1.304 77 S CA 0.767 58.871 58.200 -0.159 0.000 1.063 77 S CB 0.688 63.819 63.200 -0.115 0.000 0.881 77 S HN 1.414 nan 8.310 nan 0.000 0.493 78 S N 2.871 118.506 115.700 -0.109 0.000 2.603 78 S HA 0.071 4.538 4.470 -0.006 0.000 0.220 78 S C 0.483 175.021 174.600 -0.103 0.000 0.967 78 S CA -0.205 57.937 58.200 -0.096 0.000 0.920 78 S CB -0.309 62.836 63.200 -0.090 0.000 0.773 78 S HN 0.864 nan 8.310 nan 0.000 0.529 79 E N 1.711 121.844 120.200 -0.111 0.000 2.376 79 E HA 0.394 4.741 4.350 -0.006 0.000 0.266 79 E C 0.124 176.588 176.600 -0.227 0.000 1.009 79 E CA -0.303 56.006 56.400 -0.151 0.000 0.902 79 E CB 0.535 30.162 29.700 -0.121 0.000 0.972 79 E HN 0.470 nan 8.360 nan 0.000 0.439 80 A N 3.459 126.038 122.820 -0.402 0.000 2.546 80 A HA 0.385 4.702 4.320 -0.006 0.000 0.243 80 A C 1.171 178.320 177.584 -0.725 0.000 1.063 80 A CA 0.637 52.179 52.037 -0.825 0.000 0.757 80 A CB -0.296 17.833 19.000 -1.453 0.000 0.991 80 A HN 1.100 nan 8.150 nan 0.000 0.503 81 G N 1.989 110.490 108.800 -0.499 0.000 2.176 81 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.232 81 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.232 81 G C 0.399 175.316 174.900 0.028 0.000 0.986 81 G CA 0.264 45.296 45.100 -0.114 0.000 0.643 81 G HN 1.150 nan 8.290 nan 0.000 0.522 82 T N 1.904 116.469 114.554 0.018 0.000 2.888 82 T HA 0.520 4.867 4.350 -0.006 0.000 0.301 82 T C 1.034 175.815 174.700 0.135 0.000 1.001 82 T CA 0.579 62.721 62.100 0.070 0.000 1.147 82 T CB 1.203 70.096 68.868 0.041 0.000 0.931 82 T HN 1.439 nan 8.240 nan 0.000 0.541 83 A N 3.565 126.471 122.820 0.143 0.000 2.540 83 A HA 0.361 4.677 4.320 -0.006 0.000 0.239 83 A C 0.150 177.852 177.584 0.197 0.000 1.061 83 A CA -0.303 51.820 52.037 0.142 0.000 0.758 83 A CB 0.096 19.130 19.000 0.057 0.000 0.991 83 A HN 0.681 nan 8.150 nan 0.000 0.502 84 V N 5.222 125.243 119.914 0.178 0.000 2.357 84 V HA 0.371 4.487 4.120 -0.006 0.000 0.284 84 V C -0.303 175.902 176.094 0.186 0.000 1.018 84 V CA -0.735 61.679 62.300 0.190 0.000 0.841 84 V CB 1.071 32.951 31.823 0.095 0.000 0.991 84 V HN 0.967 nan 8.190 nan 0.000 0.437 85 N N 2.528 121.390 118.700 0.271 0.000 2.405 85 N HA 0.525 5.261 4.740 -0.006 0.000 0.285 85 N C -0.002 175.731 175.510 0.372 0.000 1.262 85 N CA -0.427 52.806 53.050 0.305 0.000 0.773 85 N CB 2.316 41.039 38.487 0.394 0.000 1.490 85 N HN 0.710 nan 8.380 nan 0.000 0.486 86 G N -0.305 108.693 108.800 0.330 0.000 2.403 86 G HA2 0.347 4.303 3.960 -0.006 0.000 0.259 86 G HA3 0.347 4.303 3.960 -0.006 0.000 0.259 86 G C -1.111 174.032 174.900 0.405 0.000 1.244 86 G CA -0.221 45.087 45.100 0.347 0.000 0.849 86 G HN 0.362 nan 8.290 nan 0.000 0.532 87 W N 2.480 123.928 121.300 0.246 0.000 3.372 87 W HA 0.286 4.943 4.660 -0.006 0.000 0.315 87 W C -0.055 176.623 176.519 0.264 0.000 1.223 87 W CA -0.768 56.716 57.345 0.232 0.000 1.202 87 W CB 1.577 31.186 29.460 0.248 0.000 1.367 87 W HN 0.831 nan 8.180 nan 0.000 0.531 88 Q N 2.792 122.793 119.800 0.335 0.000 2.333 88 Q HA 0.461 4.798 4.340 -0.006 0.000 0.299 88 Q C 0.082 176.347 176.000 0.441 0.000 1.067 88 Q CA 0.949 56.962 55.803 0.351 0.000 0.943 88 Q CB 1.083 29.936 28.738 0.190 0.000 1.233 88 Q HN 0.508 nan 8.270 nan 0.000 0.401 89 G N 1.135 110.160 108.800 0.374 0.000 2.578 89 G HA2 0.576 4.533 3.960 -0.006 0.000 0.302 89 G HA3 0.576 4.533 3.960 -0.006 0.000 0.302 89 G C -1.243 173.563 174.900 -0.156 0.000 1.243 89 G CA -0.172 44.928 45.100 0.000 0.000 0.843 89 G HN 0.972 nan 8.290 nan 0.000 0.486 90 T N -3.300 110.937 114.554 -0.528 0.000 2.864 90 T HA 0.662 5.008 4.350 -0.006 0.000 0.299 90 T C 1.273 175.675 174.700 -0.496 0.000 1.166 90 T CA 0.645 62.562 62.100 -0.304 0.000 1.007 90 T CB 1.513 70.334 68.868 -0.079 0.000 1.219 90 T HN 1.660 nan 8.240 nan 0.000 0.506 91 A N 0.282 122.962 122.820 -0.234 0.000 1.972 91 A HA 0.189 4.506 4.320 -0.006 0.000 0.219 91 A C 0.860 178.011 177.584 -0.722 0.000 1.169 91 A CA 1.049 52.821 52.037 -0.442 0.000 0.635 91 A CB -0.834 17.775 19.000 -0.651 0.000 0.810 91 A HN 0.730 nan 8.150 nan 0.000 0.446 92 F N -0.307 119.629 119.950 -0.022 0.000 2.881 92 F HA 0.274 4.797 4.527 -0.006 0.000 0.343 92 F C 0.935 176.688 175.800 -0.078 0.000 1.233 92 F CA -0.632 57.344 58.000 -0.039 0.000 1.262 92 F CB -0.391 38.597 39.000 -0.020 0.000 0.980 92 F HN -0.072 nan 8.300 nan 0.000 0.506 93 T N 0.481 115.009 114.554 -0.043 0.000 2.906 93 T HA 0.024 4.370 4.350 -0.006 0.000 0.320 93 T C 1.514 176.179 174.700 -0.058 0.000 1.088 93 T CA 0.927 62.983 62.100 -0.074 0.000 1.120 93 T CB 0.677 69.446 68.868 -0.165 0.000 1.000 93 T HN 0.517 nan 8.240 nan 0.000 0.550 94 T N 1.041 115.558 114.554 -0.061 0.000 3.086 94 T HA 0.157 4.504 4.350 -0.006 0.000 0.250 94 T C 0.722 175.368 174.700 -0.091 0.000 1.074 94 T CA -0.463 61.598 62.100 -0.064 0.000 0.988 94 T CB -0.175 68.665 68.868 -0.046 0.000 0.988 94 T HN 0.510 nan 8.240 nan 0.000 0.530 95 N N 3.772 122.394 118.700 -0.129 0.000 2.416 95 N HA 0.121 4.857 4.740 -0.006 0.000 0.271 95 N C -1.413 173.993 175.510 -0.173 0.000 1.245 95 N CA -2.175 50.752 53.050 -0.204 0.000 0.940 95 N CB 1.364 39.710 38.487 -0.235 0.000 1.175 95 N HN 0.101 nan 8.380 nan 0.000 0.483 96 P HA -0.127 nan 4.420 nan 0.000 0.223 96 P C 0.504 177.745 177.300 -0.098 0.000 1.151 96 P CA 1.297 64.370 63.100 -0.046 0.000 0.787 96 P CB -0.016 31.692 31.700 0.013 0.000 0.788 97 H N -0.130 118.802 119.070 -0.229 0.000 2.457 97 H HA -0.053 4.499 4.556 -0.006 0.000 0.297 97 H C 1.404 176.576 175.328 -0.259 0.000 1.092 97 H CA 0.656 56.548 56.048 -0.261 0.000 1.309 97 H CB -0.087 29.532 29.762 -0.238 0.000 1.382 97 H HN 0.317 nan 8.280 nan 0.000 0.535 98 Q N 0.383 120.130 119.800 -0.089 0.000 2.194 98 Q HA 0.256 4.593 4.340 -0.006 0.000 0.214 98 Q C -0.534 175.407 176.000 -0.099 0.000 0.838 98 Q CA -0.162 55.665 55.803 0.041 0.000 0.972 98 Q CB 1.060 29.856 28.738 0.096 0.000 1.131 98 Q HN 0.329 nan 8.270 nan 0.000 0.498 99 L N 0.521 121.502 121.223 -0.403 0.000 2.307 99 L HA 0.492 4.828 4.340 -0.006 0.000 0.284 99 L C -1.244 175.317 176.870 -0.515 0.000 1.023 99 L CA -0.643 54.026 54.840 -0.285 0.000 0.810 99 L CB 1.003 42.946 42.059 -0.193 0.000 1.231 99 L HN 0.081 nan 8.230 nan 0.000 0.423 100 W N 1.398 122.790 121.300 0.152 0.000 2.830 100 W HA 0.392 5.049 4.660 -0.006 0.000 0.335 100 W C -0.409 176.267 176.519 0.262 0.000 1.043 100 W CA -0.520 56.934 57.345 0.182 0.000 1.239 100 W CB 2.097 31.638 29.460 0.135 0.000 1.378 100 W HN 0.238 nan 8.180 nan 0.000 0.456 101 T N 4.905 119.750 114.554 0.485 0.000 2.728 101 T HA 0.514 4.860 4.350 -0.006 0.000 0.296 101 T C -0.225 174.835 174.700 0.601 0.000 0.940 101 T CA -0.185 62.212 62.100 0.496 0.000 1.013 101 T CB 0.131 69.296 68.868 0.494 0.000 0.912 101 T HN 0.167 nan 8.240 nan 0.000 0.484 102 I N 4.266 125.140 120.570 0.506 0.000 2.411 102 I HA 0.456 4.623 4.170 -0.006 0.000 0.284 102 I C 0.093 176.422 176.117 0.354 0.000 1.012 102 I CA -0.691 60.800 61.300 0.319 0.000 1.119 102 I CB 1.147 38.999 38.000 -0.248 0.000 1.261 102 I HN 0.332 nan 8.210 nan 0.000 0.448 103 K N 4.724 125.450 120.400 0.543 0.000 2.482 103 K HA 0.488 4.805 4.320 -0.006 0.000 0.257 103 K C -0.923 175.861 176.600 0.306 0.000 0.969 103 K CA -1.277 55.207 56.287 0.329 0.000 0.842 103 K CB 2.386 34.792 32.500 -0.158 0.000 1.359 103 K HN 0.245 nan 8.250 nan 0.000 0.441 104 K N 1.711 122.056 120.400 -0.092 0.000 2.524 104 K HA 0.006 4.322 4.320 -0.006 0.000 0.279 104 K C 0.588 177.175 176.600 -0.022 0.000 0.993 104 K CA 0.377 56.470 56.287 -0.323 0.000 1.030 104 K CB 0.508 32.810 32.500 -0.330 0.000 0.891 104 K HN 0.823 nan 8.250 nan 0.000 0.488 105 S N 0.707 116.389 115.700 -0.030 0.000 2.626 105 S HA 0.005 4.471 4.470 -0.006 0.000 0.257 105 S C 1.421 176.018 174.600 -0.004 0.000 1.288 105 S CA 0.139 58.360 58.200 0.036 0.000 0.980 105 S CB 0.681 63.861 63.200 -0.034 0.000 0.975 105 S HN 0.549 nan 8.310 nan 0.000 0.577 106 S N -0.106 115.594 115.700 -0.000 0.000 2.469 106 S HA -0.151 4.316 4.470 -0.006 0.000 0.238 106 S C 1.070 175.653 174.600 -0.028 0.000 0.998 106 S CA 1.054 59.247 58.200 -0.012 0.000 0.957 106 S CB -1.009 62.184 63.200 -0.011 0.000 0.764 106 S HN 0.912 nan 8.310 nan 0.000 0.514 107 D N 0.647 121.023 120.400 -0.040 0.000 2.363 107 D HA 0.203 4.840 4.640 -0.006 0.000 0.220 107 D C 1.550 177.836 176.300 -0.023 0.000 0.994 107 D CA 0.677 54.661 54.000 -0.027 0.000 0.890 107 D CB -0.948 39.840 40.800 -0.020 0.000 0.906 107 D HN 0.519 nan 8.370 nan 0.000 0.530 108 G N -0.411 108.358 108.800 -0.052 0.000 2.189 108 G HA2 -0.377 3.580 3.960 -0.006 0.000 0.267 108 G HA3 -0.377 3.580 3.960 -0.006 0.000 0.267 108 G C 1.117 175.970 174.900 -0.077 0.000 0.975 108 G CA 1.551 46.609 45.100 -0.069 0.000 0.644 108 G HN 0.713 nan 8.290 nan 0.000 0.537 109 T N -2.753 111.776 114.554 -0.041 0.000 3.182 109 T HA 0.471 4.818 4.350 -0.006 0.000 0.244 109 T C 1.659 176.394 174.700 0.059 0.000 0.981 109 T CA 1.407 63.541 62.100 0.057 0.000 1.182 109 T CB -0.224 68.765 68.868 0.201 0.000 1.043 109 T HN 1.474 nan 8.240 nan 0.000 0.424 110 S N 0.395 116.091 115.700 -0.006 0.000 2.624 110 S HA 0.586 5.053 4.470 -0.006 0.000 0.263 110 S C -0.949 173.562 174.600 -0.148 0.000 1.287 110 S CA -0.773 57.351 58.200 -0.126 0.000 0.990 110 S CB 0.074 62.944 63.200 -0.549 0.000 0.950 110 S HN 0.455 nan 8.310 nan 0.000 0.561 111 Y N -0.141 120.218 120.300 0.097 0.000 2.549 111 Y HA 0.535 5.082 4.550 -0.006 0.000 0.339 111 Y C 0.523 176.572 175.900 0.248 0.000 1.053 111 Y CA -1.027 57.157 58.100 0.140 0.000 1.105 111 Y CB 1.767 40.216 38.460 -0.018 0.000 1.258 111 Y HN 0.562 nan 8.280 nan 0.000 0.478 112 K N 2.336 123.030 120.400 0.490 0.000 2.156 112 K HA 0.637 4.953 4.320 -0.006 0.000 0.250 112 K C -1.354 175.561 176.600 0.525 0.000 0.955 112 K CA -0.702 55.850 56.287 0.442 0.000 0.855 112 K CB 1.955 34.514 32.500 0.097 0.000 1.101 112 K HN 0.506 nan 8.250 nan 0.000 0.434 113 I N 2.180 123.033 120.570 0.471 0.000 2.420 113 I HA 0.169 4.336 4.170 -0.006 0.000 0.282 113 I C -0.451 175.886 176.117 0.367 0.000 1.019 113 I CA -0.550 60.961 61.300 0.351 0.000 1.130 113 I CB 1.597 39.625 38.000 0.047 0.000 1.262 113 I HN 0.458 nan 8.210 nan 0.000 0.454 114 Q N 6.385 126.365 119.800 0.300 0.000 2.307 114 Q HA 0.269 4.606 4.340 -0.006 0.000 0.262 114 Q C -0.445 175.654 176.000 0.164 0.000 0.961 114 Q CA -0.675 55.065 55.803 -0.106 0.000 0.882 114 Q CB 1.654 30.120 28.738 -0.454 0.000 1.264 114 Q HN 0.618 nan 8.270 nan 0.000 0.446 115 N N 3.035 121.727 118.700 -0.013 0.000 2.454 115 N HA -0.111 4.625 4.740 -0.006 0.000 0.260 115 N C 0.231 175.605 175.510 -0.226 0.000 1.218 115 N CA 0.343 53.143 53.050 -0.417 0.000 0.904 115 N CB 0.522 38.668 38.487 -0.568 0.000 1.065 115 N HN 0.734 nan 8.380 nan 0.000 0.462 116 Y N 3.866 123.965 120.300 -0.335 0.000 2.293 116 Y HA 0.025 4.572 4.550 -0.006 0.000 0.291 116 Y C 1.953 177.759 175.900 -0.157 0.000 1.137 116 Y CA 2.078 60.074 58.100 -0.173 0.000 1.202 116 Y CB -0.267 38.103 38.460 -0.151 0.000 0.990 116 Y HN 0.666 nan 8.280 nan 0.000 0.537 117 G N -1.240 107.426 108.800 -0.223 0.000 2.408 117 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.213 117 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.213 117 G C 1.771 176.540 174.900 -0.217 0.000 1.177 117 G CA 0.845 45.807 45.100 -0.229 0.000 0.802 117 G HN 0.470 nan 8.290 nan 0.000 0.533 118 S N -0.345 115.231 115.700 -0.207 0.000 2.470 118 S HA 0.077 4.544 4.470 -0.006 0.000 0.225 118 S C 1.393 175.887 174.600 -0.176 0.000 1.006 118 S CA 1.222 59.318 58.200 -0.173 0.000 0.934 118 S CB 0.093 63.198 63.200 -0.159 0.000 0.778 118 S HN 0.211 nan 8.310 nan 0.000 0.517 119 K N 1.428 121.695 120.400 -0.221 0.000 3.274 119 K HA -0.130 4.186 4.320 -0.006 0.000 0.300 119 K C 0.341 176.715 176.600 -0.378 0.000 1.230 119 K CA 1.435 57.566 56.287 -0.260 0.000 0.884 119 K CB -3.169 29.241 32.500 -0.151 0.000 1.242 119 K HN 0.870 nan 8.250 nan 0.000 0.467 120 T N -2.274 112.106 114.554 -0.290 0.000 2.902 120 T HA 0.709 5.056 4.350 -0.006 0.000 0.280 120 T C 0.321 174.848 174.700 -0.287 0.000 0.992 120 T CA -0.752 61.233 62.100 -0.192 0.000 1.015 120 T CB 1.044 69.909 68.868 -0.005 0.000 1.044 120 T HN 0.038 nan 8.240 nan 0.000 0.520 121 F N -0.070 119.949 119.950 0.115 0.000 2.492 121 F HA 0.513 5.037 4.527 -0.006 0.000 0.327 121 F C 0.219 176.153 175.800 0.223 0.000 1.079 121 F CA -1.311 56.766 58.000 0.128 0.000 0.967 121 F CB 1.644 40.656 39.000 0.019 0.000 1.169 121 F HN 0.332 nan 8.300 nan 0.000 0.472 122 V N 2.342 122.481 119.914 0.375 0.000 2.493 122 V HA 0.018 4.134 4.120 -0.006 0.000 0.292 122 V C -0.249 176.118 176.094 0.454 0.000 1.016 122 V CA 0.442 62.877 62.300 0.224 0.000 1.097 122 V CB 0.229 31.923 31.823 -0.215 0.000 0.947 122 V HN 0.618 nan 8.190 nan 0.000 0.479 123 D N 4.711 125.344 120.400 0.389 0.000 2.696 123 D HA 0.199 4.835 4.640 -0.006 0.000 0.251 123 D C -0.809 175.656 176.300 0.275 0.000 1.188 123 D CA -0.704 53.493 54.000 0.329 0.000 0.876 123 D CB 2.026 42.958 40.800 0.221 0.000 1.334 123 D HN 0.381 nan 8.370 nan 0.000 0.540 124 L N 5.528 126.909 121.223 0.263 0.000 2.515 124 L HA 0.175 4.511 4.340 -0.006 0.000 0.281 124 L C -0.564 176.202 176.870 -0.173 0.000 1.131 124 L CA -0.163 54.738 54.840 0.100 0.000 0.905 124 L CB 0.324 42.399 42.059 0.026 0.000 1.246 124 L HN 0.183 nan 8.230 nan 0.000 0.463 125 V N 6.893 126.733 119.914 -0.124 0.000 2.509 125 V HA 0.000 4.117 4.120 -0.006 0.000 0.297 125 V C 1.064 176.936 176.094 -0.370 0.000 1.014 125 V CA 0.109 62.255 62.300 -0.257 0.000 1.127 125 V CB -0.220 31.578 31.823 -0.041 0.000 0.925 125 V HN 1.004 nan 8.190 nan 0.000 0.480 126 N N 3.367 121.719 118.700 -0.581 0.000 2.753 126 N HA -0.210 4.527 4.740 -0.006 0.000 0.251 126 N C 1.133 176.195 175.510 -0.747 0.000 1.097 126 N CA 1.425 54.148 53.050 -0.546 0.000 0.786 126 N CB -1.226 37.130 38.487 -0.218 0.000 1.137 126 N HN 1.515 nan 8.380 nan 0.000 0.566 127 G N 0.522 108.636 108.800 -1.143 0.000 2.283 127 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.280 127 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.280 127 G C -0.259 174.483 174.900 -0.263 0.000 1.029 127 G CA 0.609 45.355 45.100 -0.590 0.000 0.840 127 G HN 0.665 nan 8.290 nan 0.000 0.505 128 D N 0.367 120.630 120.400 -0.227 0.000 2.371 128 D HA 0.372 5.009 4.640 -0.006 0.000 0.256 128 D C 1.695 177.943 176.300 -0.086 0.000 1.193 128 D CA 0.424 54.348 54.000 -0.127 0.000 0.881 128 D CB 0.670 41.409 40.800 -0.101 0.000 1.143 128 D HN 0.322 nan 8.370 nan 0.000 0.473 129 S N 1.501 117.156 115.700 -0.075 0.000 2.575 129 S HA 0.017 4.484 4.470 -0.006 0.000 0.215 129 S C 0.828 175.377 174.600 -0.085 0.000 0.966 129 S CA -0.274 57.891 58.200 -0.058 0.000 0.911 129 S CB -0.361 62.807 63.200 -0.052 0.000 0.780 129 S HN 0.413 nan 8.310 nan 0.000 0.514 130 S N 1.623 117.260 115.700 -0.105 0.000 2.579 130 S HA 0.229 4.695 4.470 -0.006 0.000 0.275 130 S C -0.538 173.905 174.600 -0.261 0.000 1.345 130 S CA -0.618 57.483 58.200 -0.165 0.000 1.031 130 S CB 0.155 63.274 63.200 -0.134 0.000 0.892 130 S HN 0.245 nan 8.310 nan 0.000 0.529 131 D N 1.369 121.476 120.400 -0.488 0.000 2.401 131 D HA 0.426 5.062 4.640 -0.006 0.000 0.254 131 D C 1.340 177.186 176.300 -0.757 0.000 1.192 131 D CA 1.546 54.921 54.000 -1.042 0.000 0.885 131 D CB 0.524 40.269 40.800 -1.757 0.000 1.147 131 D HN 1.033 nan 8.370 nan 0.000 0.478 132 G N 1.586 110.211 108.800 -0.291 0.000 2.157 132 G HA2 -0.173 3.784 3.960 -0.006 0.000 0.239 132 G HA3 -0.173 3.784 3.960 -0.006 0.000 0.239 132 G C 0.523 175.484 174.900 0.101 0.000 0.982 132 G CA 0.028 45.217 45.100 0.149 0.000 0.650 132 G HN 0.836 nan 8.290 nan 0.000 0.527 133 A N 0.301 123.146 122.820 0.042 0.000 2.540 133 A HA 0.483 4.799 4.320 -0.006 0.000 0.239 133 A C 0.863 178.503 177.584 0.094 0.000 1.061 133 A CA 1.074 53.137 52.037 0.043 0.000 0.758 133 A CB 0.222 19.227 19.000 0.009 0.000 0.991 133 A HN 0.820 nan 8.150 nan 0.000 0.502 134 K N 2.241 122.690 120.400 0.083 0.000 2.484 134 K HA 0.217 4.534 4.320 -0.006 0.000 0.280 134 K C -0.765 175.906 176.600 0.120 0.000 1.013 134 K CA 0.407 56.758 56.287 0.107 0.000 1.029 134 K CB 0.038 32.603 32.500 0.109 0.000 0.902 134 K HN 0.593 nan 8.250 nan 0.000 0.481 135 I N 3.364 124.013 120.570 0.132 0.000 2.412 135 I HA 0.436 4.603 4.170 -0.006 0.000 0.296 135 I C -0.257 175.954 176.117 0.157 0.000 0.987 135 I CA -0.606 60.777 61.300 0.138 0.000 1.180 135 I CB 1.897 39.941 38.000 0.073 0.000 1.340 135 I HN 0.730 nan 8.210 nan 0.000 0.455 136 A N 3.914 126.867 122.820 0.221 0.000 2.556 136 A HA 0.806 5.123 4.320 -0.006 0.000 0.294 136 A C -0.324 177.452 177.584 0.320 0.000 1.091 136 A CA -0.634 51.568 52.037 0.273 0.000 0.704 136 A CB 1.369 20.588 19.000 0.366 0.000 1.300 136 A HN 0.762 nan 8.150 nan 0.000 0.406 137 G N 0.029 108.996 108.800 0.278 0.000 2.406 137 G HA2 0.465 4.422 3.960 -0.006 0.000 0.251 137 G HA3 0.465 4.422 3.960 -0.006 0.000 0.251 137 G C -0.616 174.480 174.900 0.326 0.000 1.271 137 G CA -0.037 45.232 45.100 0.282 0.000 0.859 137 G HN 0.614 nan 8.290 nan 0.000 0.540 138 W N 1.910 123.297 121.300 0.144 0.000 3.217 138 W HA 0.361 5.017 4.660 -0.006 0.000 0.323 138 W C 0.423 177.037 176.519 0.158 0.000 1.216 138 W CA -0.598 56.827 57.345 0.134 0.000 1.194 138 W CB 1.688 31.234 29.460 0.143 0.000 1.397 138 W HN 0.851 nan 8.180 nan 0.000 0.537 139 T N 1.470 116.189 114.554 0.276 0.000 2.939 139 T HA 0.468 4.815 4.350 -0.006 0.000 0.319 139 T C 0.247 175.196 174.700 0.415 0.000 1.082 139 T CA 0.973 63.244 62.100 0.285 0.000 1.133 139 T CB 1.270 70.231 68.868 0.155 0.000 1.019 139 T HN 0.868 nan 8.240 nan 0.000 0.548 140 G N 1.009 110.014 108.800 0.341 0.000 2.342 140 G HA2 0.571 4.527 3.960 -0.006 0.000 0.297 140 G HA3 0.571 4.527 3.960 -0.006 0.000 0.297 140 G C -0.694 174.251 174.900 0.076 0.000 1.313 140 G CA -0.353 44.831 45.100 0.139 0.000 0.830 140 G HN 1.306 nan 8.290 nan 0.000 0.506 141 T N -3.095 111.312 114.554 -0.244 0.000 2.916 141 T HA 0.474 4.821 4.350 -0.006 0.000 0.292 141 T C 0.286 174.734 174.700 -0.421 0.000 1.055 141 T CA -0.529 61.480 62.100 -0.153 0.000 1.009 141 T CB 2.017 70.878 68.868 -0.012 0.000 1.118 141 T HN 0.563 nan 8.240 nan 0.000 0.497 142 W N 0.723 121.993 121.300 -0.051 0.000 2.425 142 W HA 0.016 4.672 4.660 -0.006 0.000 0.277 142 W C 2.013 178.475 176.519 -0.094 0.000 1.231 142 W CA 1.159 58.476 57.345 -0.045 0.000 1.248 142 W CB 0.206 29.737 29.460 0.119 0.000 1.117 142 W HN 0.877 nan 8.180 nan 0.000 0.568 143 D N 0.219 120.699 120.400 0.133 0.000 2.389 143 D HA -0.054 4.583 4.640 -0.006 0.000 0.206 143 D C 0.481 176.771 176.300 -0.016 0.000 1.055 143 D CA 0.132 54.172 54.000 0.066 0.000 0.856 143 D CB -0.702 40.141 40.800 0.070 0.000 0.957 143 D HN 0.320 nan 8.370 nan 0.000 0.509 144 E N 0.491 120.648 120.200 -0.072 0.000 2.392 144 E HA 0.304 4.651 4.350 -0.006 0.000 0.259 144 E C 1.011 177.537 176.600 -0.123 0.000 1.108 144 E CA -0.307 56.034 56.400 -0.098 0.000 0.916 144 E CB 0.844 30.471 29.700 -0.122 0.000 0.989 144 E HN -0.010 nan 8.360 nan 0.000 0.432 145 G N 1.770 110.500 108.800 -0.117 0.000 2.712 145 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.212 145 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.212 145 G C 0.696 175.490 174.900 -0.177 0.000 1.142 145 G CA -0.189 44.834 45.100 -0.127 0.000 0.789 145 G HN 0.623 nan 8.290 nan 0.000 0.535 146 N N 1.828 120.399 118.700 -0.215 0.000 2.276 146 N HA -0.022 4.715 4.740 -0.006 0.000 0.279 146 N C -0.893 174.434 175.510 -0.305 0.000 1.379 146 N CA -1.187 51.684 53.050 -0.298 0.000 0.886 146 N CB 1.301 39.601 38.487 -0.312 0.000 1.199 146 N HN 0.077 nan 8.380 nan 0.000 0.493 147 P HA -0.119 nan 4.420 nan 0.000 0.226 147 P C 0.531 177.673 177.300 -0.264 0.000 1.153 147 P CA 1.294 64.236 63.100 -0.263 0.000 0.777 147 P CB -0.028 31.563 31.700 -0.181 0.000 0.794 148 H N 0.012 118.889 119.070 -0.323 0.000 2.457 148 H HA -0.049 4.504 4.556 -0.006 0.000 0.297 148 H C 1.330 176.447 175.328 -0.352 0.000 1.092 148 H CA 0.679 56.526 56.048 -0.335 0.000 1.309 148 H CB -0.079 29.505 29.762 -0.296 0.000 1.382 148 H HN 0.313 nan 8.280 nan 0.000 0.535 149 Q N 0.317 119.995 119.800 -0.203 0.000 2.179 149 Q HA 0.167 4.503 4.340 -0.006 0.000 0.213 149 Q C -0.365 175.504 176.000 -0.218 0.000 0.833 149 Q CA -0.046 55.704 55.803 -0.089 0.000 0.990 149 Q CB 0.949 29.641 28.738 -0.076 0.000 1.132 149 Q HN 0.279 nan 8.270 nan 0.000 0.493 150 K N 0.286 120.349 120.400 -0.560 0.000 2.221 150 K HA 0.429 4.745 4.320 -0.006 0.000 0.258 150 K C -1.450 174.665 176.600 -0.808 0.000 0.944 150 K CA -0.331 55.674 56.287 -0.470 0.000 0.823 150 K CB 1.283 33.550 32.500 -0.388 0.000 1.113 150 K HN -0.044 nan 8.250 nan 0.000 0.431 151 W N 2.223 123.462 121.300 -0.101 0.000 2.968 151 W HA 0.272 4.928 4.660 -0.006 0.000 0.337 151 W C -1.032 175.514 176.519 0.046 0.000 1.060 151 W CA -0.682 56.631 57.345 -0.054 0.000 1.240 151 W CB 0.870 30.354 29.460 0.040 0.000 1.370 151 W HN 0.421 nan 8.180 nan 0.000 0.459 152 Y N 2.575 123.077 120.300 0.337 0.000 2.359 152 Y HA 0.265 4.811 4.550 -0.006 0.000 0.334 152 Y C 0.129 176.203 175.900 0.289 0.000 1.058 152 Y CA -0.433 57.864 58.100 0.328 0.000 1.244 152 Y CB 0.214 38.788 38.460 0.190 0.000 1.187 152 Y HN 0.186 nan 8.280 nan 0.000 0.510 153 F N 3.679 123.815 119.950 0.310 0.000 2.406 153 F HA 0.238 4.762 4.527 -0.006 0.000 0.358 153 F C 0.071 176.052 175.800 0.300 0.000 1.161 153 F CA -0.965 57.088 58.000 0.089 0.000 1.185 153 F CB -0.072 38.635 39.000 -0.487 0.000 1.421 153 F HN 0.405 nan 8.300 nan 0.000 0.576 154 N N 3.531 122.445 118.700 0.356 0.000 2.406 154 N HA 0.101 4.838 4.740 -0.006 0.000 0.251 154 N C 0.183 175.864 175.510 0.284 0.000 1.069 154 N CA -0.298 52.923 53.050 0.284 0.000 0.947 154 N CB 0.835 39.422 38.487 0.166 0.000 1.111 154 N HN 0.473 nan 8.380 nan 0.000 0.497 155 R N 2.806 123.456 120.500 0.249 0.000 2.370 155 R HA 0.095 4.432 4.340 -0.006 0.000 0.309 155 R C 0.801 177.105 176.300 0.006 0.000 1.059 155 R CA 0.073 56.178 56.100 0.010 0.000 0.981 155 R CB 0.428 30.787 30.300 0.098 0.000 0.972 155 R HN 0.423 nan 8.270 nan 0.000 0.437 156 M N 1.840 121.377 119.600 -0.106 0.000 2.337 156 M HA 0.073 4.549 4.480 -0.006 0.000 0.256 156 M C 0.190 176.465 176.300 -0.042 0.000 1.075 156 M CA 0.376 55.665 55.300 -0.018 0.000 1.024 156 M CB 0.161 32.684 32.600 -0.128 0.000 1.429 156 M HN 0.557 nan 8.290 nan 0.000 0.497 157 S N 0.741 116.373 115.700 -0.113 0.000 2.648 157 S HA 0.789 5.256 4.470 -0.006 0.000 0.305 157 S C -0.191 174.337 174.600 -0.120 0.000 1.094 157 S CA -0.796 57.325 58.200 -0.131 0.000 0.983 157 S CB 2.541 65.663 63.200 -0.130 0.000 1.101 157 S HN 0.115 nan 8.310 nan 0.000 0.514 158 V N -0.494 119.367 119.914 -0.089 0.000 2.769 158 V HA 0.866 4.982 4.120 -0.006 0.000 0.312 158 V C 0.232 176.423 176.094 0.161 0.000 1.061 158 V CA -0.658 61.631 62.300 -0.017 0.000 0.931 158 V CB 1.070 32.794 31.823 -0.166 0.000 1.010 158 V HN 1.212 nan 8.190 nan 0.000 0.433 159 S N 2.233 118.028 115.700 0.159 0.000 2.600 159 S HA 0.209 4.676 4.470 -0.006 0.000 0.265 159 S C 1.460 176.257 174.600 0.328 0.000 1.325 159 S CA 0.164 58.495 58.200 0.217 0.000 1.002 159 S CB 1.072 64.370 63.200 0.164 0.000 0.921 159 S HN 1.806 nan 8.310 nan 0.000 0.554 160 S N 1.404 117.341 115.700 0.396 0.000 2.383 160 S HA -0.133 4.334 4.470 -0.006 0.000 0.229 160 S C 2.018 176.825 174.600 0.345 0.000 1.030 160 S CA 0.834 59.337 58.200 0.505 0.000 1.002 160 S CB -1.336 62.132 63.200 0.445 0.000 0.829 160 S HN 1.128 nan 8.310 nan 0.000 0.467 161 A N 2.014 124.975 122.820 0.236 0.000 1.902 161 A HA -0.112 4.204 4.320 -0.006 0.000 0.217 161 A C 2.175 179.842 177.584 0.139 0.000 1.181 161 A CA 1.568 53.709 52.037 0.174 0.000 0.623 161 A CB -0.763 18.319 19.000 0.136 0.000 0.818 161 A HN 0.650 nan 8.150 nan 0.000 0.443 162 E N -0.259 120.014 120.200 0.122 0.000 2.077 162 E HA -0.120 4.226 4.350 -0.006 0.000 0.193 162 E C 2.328 178.934 176.600 0.009 0.000 0.989 162 E CA 1.009 57.447 56.400 0.063 0.000 0.800 162 E CB -0.308 29.425 29.700 0.056 0.000 0.746 162 E HN 0.623 nan 8.360 nan 0.000 0.452 163 A N 1.169 124.002 122.820 0.021 0.000 1.902 163 A HA -0.298 4.018 4.320 -0.006 0.000 0.217 163 A C 2.136 179.709 177.584 -0.019 0.000 1.181 163 A CA 1.775 53.755 52.037 -0.094 0.000 0.623 163 A CB -0.587 18.402 19.000 -0.019 0.000 0.818 163 A HN 0.238 nan 8.150 nan 0.000 0.443 164 Q N -0.647 119.248 119.800 0.158 0.000 2.096 164 Q HA -0.153 4.184 4.340 -0.006 0.000 0.204 164 Q C 2.173 178.210 176.000 0.061 0.000 0.982 164 Q CA 1.714 57.627 55.803 0.184 0.000 0.850 164 Q CB -0.346 28.543 28.738 0.252 0.000 0.901 164 Q HN 0.627 nan 8.270 nan 0.000 0.422 165 A N 0.455 123.299 122.820 0.041 0.000 1.930 165 A HA -0.084 4.232 4.320 -0.006 0.000 0.217 165 A C 2.239 179.798 177.584 -0.043 0.000 1.175 165 A CA 1.519 53.560 52.037 0.005 0.000 0.627 165 A CB -0.879 18.132 19.000 0.018 0.000 0.815 165 A HN 0.546 nan 8.150 nan 0.000 0.443 166 A N 0.050 122.827 122.820 -0.071 0.000 1.902 166 A HA -0.083 4.234 4.320 -0.006 0.000 0.217 166 A C 2.106 179.602 177.584 -0.147 0.000 1.181 166 A CA 1.539 53.507 52.037 -0.114 0.000 0.623 166 A CB -0.602 18.302 19.000 -0.159 0.000 0.818 166 A HN 0.493 nan 8.150 nan 0.000 0.443 167 I N -0.188 120.281 120.570 -0.167 0.000 2.179 167 I HA -0.271 3.895 4.170 -0.006 0.000 0.242 167 I C 2.936 178.916 176.117 -0.228 0.000 1.088 167 I CA 1.126 62.277 61.300 -0.248 0.000 1.357 167 I CB -0.329 37.503 38.000 -0.280 0.000 1.051 167 I HN 0.337 nan 8.210 nan 0.000 0.409 168 A N 1.458 124.184 122.820 -0.156 0.000 2.019 168 A HA -0.207 4.109 4.320 -0.006 0.000 0.219 168 A C 2.287 179.806 177.584 -0.108 0.000 1.164 168 A CA 1.746 53.705 52.037 -0.129 0.000 0.644 168 A CB -0.677 18.291 19.000 -0.052 0.000 0.805 168 A HN 0.584 nan 8.150 nan 0.000 0.449 169 R N -0.342 120.099 120.500 -0.097 0.000 2.310 169 R HA 0.105 4.442 4.340 -0.006 0.000 0.202 169 R C 0.447 176.687 176.300 -0.100 0.000 0.933 169 R CA 0.015 56.064 56.100 -0.084 0.000 1.054 169 R CB -0.413 29.847 30.300 -0.066 0.000 0.985 169 R HN 0.411 nan 8.270 nan 0.000 0.489 170 N N 2.304 120.933 118.700 -0.118 0.000 2.518 170 N HA 0.034 4.771 4.740 -0.006 0.000 0.266 170 N C -1.648 173.786 175.510 -0.128 0.000 1.196 170 N CA -1.257 51.733 53.050 -0.101 0.000 0.947 170 N CB 1.326 39.773 38.487 -0.067 0.000 1.098 170 N HN 0.037 nan 8.380 nan 0.000 0.450 171 P HA 0.052 nan 4.420 nan 0.000 0.245 171 P C -0.613 176.410 177.300 -0.462 0.000 1.212 171 P CA 0.889 63.767 63.100 -0.370 0.000 0.774 171 P CB -0.028 31.382 31.700 -0.483 0.000 0.999 172 H N -0.204 118.920 119.070 0.090 0.000 2.507 172 H HA 0.276 4.828 4.556 -0.006 0.000 0.281 172 H C -0.006 175.381 175.328 0.099 0.000 1.160 172 H CA -0.526 55.581 56.048 0.100 0.000 0.981 172 H CB -0.013 29.821 29.762 0.121 0.000 1.665 172 H HN -0.027 nan 8.280 nan 0.000 0.554 173 I N 1.297 121.924 120.570 0.096 0.000 2.362 173 I HA 0.086 4.253 4.170 -0.006 0.000 0.289 173 I C 0.647 176.853 176.117 0.148 0.000 0.994 173 I CA -0.624 60.712 61.300 0.060 0.000 1.158 173 I CB 0.629 38.538 38.000 -0.152 0.000 1.315 173 I HN 0.502 nan 8.210 nan 0.000 0.451 174 H N 4.608 123.787 119.070 0.182 0.000 2.771 174 H HA 0.080 4.633 4.556 -0.005 0.000 0.364 174 H C 1.194 176.633 175.328 0.186 0.000 1.133 174 H CA 0.859 57.027 56.048 0.199 0.000 1.423 174 H CB 1.593 31.523 29.762 0.281 0.000 1.425 174 H HN 0.813 nan 8.280 nan 0.000 0.606 175 G N 1.646 110.267 108.800 -0.299 0.000 2.462 175 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.220 175 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.220 175 G C 1.390 176.364 174.900 0.124 0.000 1.121 175 G CA 1.172 46.218 45.100 -0.092 0.000 0.758 175 G HN 0.712 nan 8.290 nan 0.000 0.559 176 T N -3.112 111.653 114.554 0.351 0.000 3.107 176 T HA 0.184 4.531 4.350 -0.006 0.000 0.249 176 T C 0.798 175.700 174.700 0.336 0.000 1.096 176 T CA -0.753 61.554 62.100 0.344 0.000 1.012 176 T CB -0.349 68.738 68.868 0.365 0.000 0.977 176 T HN 0.219 nan 8.240 nan 0.000 0.527 177 Y N 3.478 123.934 120.300 0.259 0.000 2.895 177 Y HA 0.198 4.744 4.550 -0.006 0.000 0.334 177 Y C 0.095 176.075 175.900 0.133 0.000 1.261 177 Y CA -0.160 58.063 58.100 0.207 0.000 1.560 177 Y CB 0.335 38.890 38.460 0.157 0.000 1.253 177 Y HN 0.063 nan 8.280 nan 0.000 0.582 178 R N 4.729 124.844 120.500 -0.643 0.000 2.561 178 R HA 0.511 4.847 4.340 -0.006 0.000 0.297 178 R C -0.472 175.167 176.300 -1.101 0.000 0.969 178 R CA -0.570 55.127 56.100 -0.673 0.000 0.879 178 R CB 1.736 31.874 30.300 -0.270 0.000 1.178 178 R HN 0.931 nan 8.270 nan 0.000 0.445 179 G N 1.588 109.860 108.800 -0.880 0.000 2.420 179 G HA2 0.599 4.556 3.960 -0.006 0.000 0.331 179 G HA3 0.599 4.556 3.960 -0.006 0.000 0.331 179 G C -1.398 173.136 174.900 -0.609 0.000 1.168 179 G CA -0.318 44.535 45.100 -0.413 0.000 0.936 179 G HN 0.390 nan 8.290 nan 0.000 0.479 180 Y N 1.257 121.566 120.300 0.016 0.000 2.332 180 Y HA 0.414 4.961 4.550 -0.005 0.000 0.326 180 Y C 0.362 176.141 175.900 -0.202 0.000 0.978 180 Y CA -0.694 57.380 58.100 -0.043 0.000 1.205 180 Y CB 1.747 40.211 38.460 0.007 0.000 1.131 180 Y HN 0.283 nan 8.280 nan 0.000 0.462 181 I N 4.616 125.112 120.570 -0.124 0.000 2.365 181 I HA 0.174 4.340 4.170 -0.006 0.000 0.291 181 I C 0.461 176.559 176.117 -0.032 0.000 1.004 181 I CA 0.010 61.161 61.300 -0.248 0.000 1.311 181 I CB 1.454 39.400 38.000 -0.090 0.000 1.401 181 I HN 0.726 nan 8.210 nan 0.000 0.491 182 L N 3.980 125.218 121.223 0.026 0.000 2.575 182 L HA 0.303 4.640 4.340 -0.006 0.000 0.228 182 L C 0.182 177.101 176.870 0.081 0.000 1.075 182 L CA 0.362 55.248 54.840 0.077 0.000 0.867 182 L CB 0.040 42.164 42.059 0.107 0.000 1.097 182 L HN 0.599 nan 8.230 nan 0.000 0.485 183 D N -1.567 118.909 120.400 0.127 0.000 2.781 183 D HA 0.382 5.019 4.640 -0.006 0.000 0.295 183 D C 0.350 176.601 176.300 -0.081 0.000 1.143 183 D CA 0.038 54.002 54.000 -0.060 0.000 1.076 183 D CB 1.833 42.475 40.800 -0.263 0.000 1.444 183 D HN -0.110 nan 8.370 nan 0.000 0.567 184 G N -0.895 107.783 108.800 -0.203 0.000 2.739 184 G HA2 0.138 4.095 3.960 -0.006 0.000 0.200 184 G HA3 0.138 4.095 3.960 -0.006 0.000 0.200 184 G C 0.169 175.030 174.900 -0.066 0.000 1.069 184 G CA 0.249 45.319 45.100 -0.051 0.000 0.768 184 G HN 0.272 nan 8.290 nan 0.000 0.565 185 E N -0.499 119.547 120.200 -0.257 0.000 2.290 185 E HA 0.602 4.949 4.350 -0.006 0.000 0.274 185 E C -2.066 174.420 176.600 -0.190 0.000 0.889 185 E CA -0.788 55.558 56.400 -0.090 0.000 0.760 185 E CB 1.594 31.315 29.700 0.035 0.000 1.206 185 E HN 0.157 nan 8.360 nan 0.000 0.419 186 Y N 2.874 123.276 120.300 0.170 0.000 2.373 186 Y HA 0.388 4.934 4.550 -0.006 0.000 0.336 186 Y C -0.546 175.423 175.900 0.114 0.000 0.979 186 Y CA -1.230 56.999 58.100 0.214 0.000 1.080 186 Y CB 1.515 40.181 38.460 0.343 0.000 1.190 186 Y HN 0.466 nan 8.280 nan 0.000 0.446 187 L N 4.307 125.708 121.223 0.297 0.000 2.513 187 L HA 0.270 4.607 4.340 -0.006 0.000 0.272 187 L C -0.637 176.326 176.870 0.156 0.000 1.187 187 L CA 0.151 55.063 54.840 0.119 0.000 0.895 187 L CB 0.250 42.354 42.059 0.074 0.000 1.147 187 L HN 0.464 nan 8.230 nan 0.000 0.483 188 V N 7.048 126.965 119.914 0.005 0.000 2.432 188 V HA 0.244 4.360 4.120 -0.006 0.000 0.275 188 V C 0.428 176.547 176.094 0.042 0.000 1.043 188 V CA -0.588 61.695 62.300 -0.029 0.000 0.925 188 V CB 1.107 32.766 31.823 -0.273 0.000 0.985 188 V HN 0.579 nan 8.190 nan 0.000 0.466 189 L N 7.456 128.737 121.223 0.097 0.000 2.305 189 L HA 0.393 4.729 4.340 -0.006 0.000 0.281 189 L C -2.100 174.789 176.870 0.032 0.000 1.085 189 L CA -1.731 53.165 54.840 0.092 0.000 0.813 189 L CB 1.032 43.191 42.059 0.166 0.000 1.157 189 L HN 0.424 nan 8.230 nan 0.000 0.436 190 P HA 0.084 nan 4.420 nan 0.000 0.269 190 P C 0.026 177.320 177.300 -0.009 0.000 1.209 190 P CA -0.206 62.884 63.100 -0.017 0.000 0.776 190 P CB 0.517 32.214 31.700 -0.005 0.000 0.876 191 N N 1.688 120.325 118.700 -0.105 0.000 2.192 191 N HA -0.207 4.530 4.740 -0.006 0.000 0.188 191 N C 1.730 177.278 175.510 0.065 0.000 1.013 191 N CA 1.806 54.774 53.050 -0.137 0.000 0.863 191 N CB -0.890 37.272 38.487 -0.541 0.000 0.990 191 N HN 0.485 nan 8.380 nan 0.000 0.430 192 A N -0.094 122.749 122.820 0.039 0.000 1.908 192 A HA -0.156 4.160 4.320 -0.006 0.000 0.218 192 A C 2.334 179.988 177.584 0.116 0.000 1.181 192 A CA 2.154 54.245 52.037 0.091 0.000 0.627 192 A CB -1.000 18.041 19.000 0.069 0.000 0.818 192 A HN 0.346 nan 8.150 nan 0.000 0.445 193 T N -1.399 113.205 114.554 0.083 0.000 2.851 193 T HA -0.024 4.323 4.350 -0.006 0.000 0.262 193 T C 1.610 176.269 174.700 -0.068 0.000 1.043 193 T CA 1.158 63.266 62.100 0.012 0.000 1.140 193 T CB -0.378 68.477 68.868 -0.022 0.000 0.872 193 T HN 0.394 nan 8.240 nan 0.000 0.446 194 F N 2.107 121.972 119.950 -0.141 0.000 2.091 194 F HA -0.216 4.308 4.527 -0.005 0.000 0.299 194 F C 2.581 178.341 175.800 -0.067 0.000 1.103 194 F CA 1.493 59.392 58.000 -0.169 0.000 1.228 194 F CB -0.642 38.292 39.000 -0.110 0.000 0.984 194 F HN 0.075 nan 8.300 nan 0.000 0.477 195 T N -0.741 114.013 114.554 0.333 0.000 2.746 195 T HA -0.269 4.077 4.350 -0.006 0.000 0.267 195 T C 1.745 176.630 174.700 0.308 0.000 1.039 195 T CA 1.582 63.921 62.100 0.399 0.000 1.142 195 T CB -0.317 68.809 68.868 0.430 0.000 0.866 195 T HN 0.225 nan 8.240 nan 0.000 0.444 196 Q N 0.807 120.703 119.800 0.160 0.000 2.084 196 Q HA -0.007 4.330 4.340 -0.006 0.000 0.202 196 Q C 2.058 178.077 176.000 0.031 0.000 0.978 196 Q CA 1.486 57.352 55.803 0.105 0.000 0.844 196 Q CB -0.579 28.207 28.738 0.080 0.000 0.898 196 Q HN 0.590 nan 8.270 nan 0.000 0.426 197 I N -0.945 119.552 120.570 -0.122 0.000 2.163 197 I HA -0.257 3.910 4.170 -0.006 0.000 0.243 197 I C 1.955 178.052 176.117 -0.034 0.000 1.085 197 I CA 1.410 62.594 61.300 -0.192 0.000 1.347 197 I CB -0.496 37.216 38.000 -0.481 0.000 1.044 197 I HN 0.391 nan 8.210 nan 0.000 0.408 198 W N 2.511 123.727 121.300 -0.142 0.000 2.335 198 W HA -0.218 4.439 4.660 -0.005 0.000 0.311 198 W C 2.477 179.042 176.519 0.076 0.000 1.213 198 W CA 1.481 58.839 57.345 0.021 0.000 1.274 198 W CB -0.090 29.498 29.460 0.214 0.000 1.148 198 W HN -0.152 nan 8.180 nan 0.000 0.498 199 K N -0.107 120.360 120.400 0.112 0.000 2.152 199 K HA -0.166 4.151 4.320 -0.006 0.000 0.206 199 K C 1.176 177.681 176.600 -0.158 0.000 1.048 199 K CA 1.760 57.992 56.287 -0.092 0.000 0.933 199 K CB -0.700 31.867 32.500 0.112 0.000 0.721 199 K HN 0.259 nan 8.250 nan 0.000 0.447 200 D N -0.214 120.139 120.400 -0.079 0.000 2.339 200 D HA -0.014 4.622 4.640 -0.006 0.000 0.217 200 D C 1.487 177.738 176.300 -0.081 0.000 1.050 200 D CA 0.349 54.315 54.000 -0.058 0.000 0.856 200 D CB 0.319 41.124 40.800 0.008 0.000 0.922 200 D HN 0.154 nan 8.370 nan 0.000 0.518 201 S N -0.817 114.801 115.700 -0.137 0.000 2.527 201 S HA 0.190 4.656 4.470 -0.006 0.000 0.222 201 S C 1.839 176.361 174.600 -0.129 0.000 0.985 201 S CA 0.800 58.935 58.200 -0.109 0.000 0.921 201 S CB 0.325 63.467 63.200 -0.096 0.000 0.772 201 S HN 0.239 nan 8.310 nan 0.000 0.529 202 G N 1.171 109.860 108.800 -0.186 0.000 2.225 202 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.254 202 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.254 202 G C 0.672 175.459 174.900 -0.189 0.000 0.988 202 G CA 0.392 45.390 45.100 -0.169 0.000 0.625 202 G HN 0.501 nan 8.290 nan 0.000 0.527 203 L N 0.679 121.765 121.223 -0.228 0.000 2.093 203 L HA 0.019 4.356 4.340 -0.006 0.000 0.208 203 L C 0.279 177.096 176.870 -0.087 0.000 1.085 203 L CA 1.667 56.452 54.840 -0.093 0.000 0.755 203 L CB -1.028 41.091 42.059 0.099 0.000 0.904 203 L HN 0.195 nan 8.230 nan 0.000 0.435 204 P HA -0.146 nan 4.420 nan 0.000 0.218 204 P C 1.347 178.622 177.300 -0.041 0.000 1.148 204 P CA 1.579 64.446 63.100 -0.388 0.000 0.822 204 P CB -0.131 31.151 31.700 -0.696 0.000 0.784 205 G N -1.505 107.248 108.800 -0.078 0.000 2.985 205 G HA2 0.001 3.958 3.960 -0.006 0.000 0.209 205 G HA3 0.001 3.958 3.960 -0.006 0.000 0.209 205 G C 0.288 175.201 174.900 0.021 0.000 1.165 205 G CA 0.049 45.139 45.100 -0.017 0.000 0.776 205 G HN 0.192 nan 8.290 nan 0.000 0.541 206 S N 0.186 115.936 115.700 0.083 0.000 2.537 206 S HA 0.350 4.817 4.470 -0.006 0.000 0.275 206 S C 0.084 174.890 174.600 0.343 0.000 1.272 206 S CA -0.472 57.766 58.200 0.063 0.000 1.050 206 S CB 1.838 64.943 63.200 -0.159 0.000 0.961 206 S HN 0.349 nan 8.310 nan 0.000 0.496 207 K N 2.250 122.789 120.400 0.231 0.000 2.201 207 K HA 0.146 4.462 4.320 -0.006 0.000 0.278 207 K C -0.719 176.195 176.600 0.523 0.000 1.027 207 K CA -0.635 55.854 56.287 0.337 0.000 0.909 207 K CB 0.651 33.260 32.500 0.181 0.000 1.062 207 K HN 0.690 nan 8.250 nan 0.000 0.465 208 W N 4.803 126.354 121.300 0.420 0.000 2.251 208 W HA 0.055 4.712 4.660 -0.004 0.000 0.327 208 W C -0.522 176.157 176.519 0.266 0.000 1.361 208 W CA 0.220 57.811 57.345 0.411 0.000 1.234 208 W CB 0.504 30.071 29.460 0.178 0.000 1.212 208 W HN 0.525 nan 8.180 nan 0.000 0.557 209 R N 4.783 125.074 120.500 -0.349 0.000 2.533 209 R HA 0.060 4.397 4.340 -0.006 0.000 0.288 209 R C -0.845 174.966 176.300 -0.815 0.000 1.039 209 R CA -1.119 54.780 56.100 -0.335 0.000 0.909 209 R CB 1.824 32.077 30.300 -0.079 0.000 1.195 209 R HN 0.528 nan 8.270 nan 0.000 0.438 210 E N 3.448 123.274 120.200 -0.623 0.000 2.729 210 E HA -0.238 4.108 4.350 -0.006 0.000 0.246 210 E C -0.112 176.322 176.600 -0.276 0.000 0.984 210 E CA 1.040 57.179 56.400 -0.435 0.000 0.951 210 E CB 0.333 30.027 29.700 -0.010 0.000 0.914 210 E HN 0.633 nan 8.360 nan 0.000 0.509 211 Q N 1.481 121.120 119.800 -0.268 0.000 2.451 211 Q HA -0.334 4.003 4.340 -0.006 0.000 0.176 211 Q C 1.399 177.309 176.000 -0.150 0.000 2.730 211 Q CA 2.067 57.781 55.803 -0.149 0.000 0.574 211 Q CB -1.265 27.434 28.738 -0.065 0.000 0.548 211 Q HN 0.740 nan 8.270 nan 0.000 0.607 212 I N -0.765 119.724 120.570 -0.136 0.000 2.617 212 I HA -0.056 4.110 4.170 -0.006 0.000 0.256 212 I C 0.528 176.651 176.117 0.011 0.000 1.167 212 I CA 1.607 62.873 61.300 -0.057 0.000 1.469 212 I CB 0.377 38.358 38.000 -0.031 0.000 1.098 212 I HN 0.336 nan 8.210 nan 0.000 0.436 213 Y N 1.145 121.298 120.300 -0.244 0.000 2.583 213 Y HA 0.221 4.768 4.550 -0.005 0.000 0.303 213 Y C -0.831 174.901 175.900 -0.281 0.000 1.108 213 Y CA -1.246 56.714 58.100 -0.232 0.000 1.252 213 Y CB -0.009 38.321 38.460 -0.217 0.000 1.114 213 Y HN 0.222 nan 8.280 nan 0.000 0.594 217 D N 0.312 120.580 120.400 -0.219 0.000 2.117 217 D HA -0.051 4.585 4.640 -0.006 0.000 0.198 217 D C 1.532 177.573 176.300 -0.431 0.000 0.982 217 D CA 0.977 54.671 54.000 -0.510 0.000 0.828 217 D CB -0.146 39.950 40.800 -1.174 0.000 0.967 217 D HN 0.213 nan 8.370 nan 0.000 0.464 218 F N 1.903 121.673 119.950 -0.300 0.000 2.102 218 F HA -0.166 4.358 4.527 -0.005 0.000 0.298 218 F C 2.687 178.522 175.800 0.058 0.000 1.105 218 F CA 1.215 59.209 58.000 -0.009 0.000 1.239 218 F CB -0.437 38.630 39.000 0.112 0.000 0.991 218 F HN -0.089 nan 8.300 nan 0.000 0.474 219 A N 0.185 123.125 122.820 0.201 0.000 1.902 219 A HA -0.140 4.176 4.320 -0.006 0.000 0.217 219 A C 2.140 179.776 177.584 0.087 0.000 1.181 219 A CA 1.538 53.651 52.037 0.128 0.000 0.623 219 A CB -0.767 18.240 19.000 0.013 0.000 0.818 219 A HN 0.275 nan 8.150 nan 0.000 0.443 220 I N -0.004 120.605 120.570 0.065 0.000 2.286 220 I HA -0.167 4.000 4.170 -0.006 0.000 0.245 220 I C 2.901 179.062 176.117 0.073 0.000 1.104 220 I CA 1.260 62.614 61.300 0.091 0.000 1.397 220 I CB -1.753 36.294 38.000 0.079 0.000 1.072 220 I HN 0.341 nan 8.210 nan 0.000 0.417 221 A N 0.555 123.406 122.820 0.051 0.000 1.902 221 A HA -0.263 4.054 4.320 -0.006 0.000 0.217 221 A C 2.344 179.983 177.584 0.092 0.000 1.181 221 A CA 2.075 54.152 52.037 0.068 0.000 0.623 221 A CB -0.615 18.430 19.000 0.075 0.000 0.818 221 A HN 0.365 nan 8.150 nan 0.000 0.443 222 M N -0.056 119.629 119.600 0.143 0.000 2.086 222 M HA -0.090 4.386 4.480 -0.006 0.000 0.261 222 M C 1.924 178.236 176.300 0.021 0.000 1.067 222 M CA 2.268 57.649 55.300 0.134 0.000 1.116 222 M CB -0.513 32.249 32.600 0.270 0.000 1.348 222 M HN 0.389 nan 8.290 nan 0.000 0.407 223 K N -0.455 119.965 120.400 0.032 0.000 2.032 223 K HA -0.123 4.193 4.320 -0.006 0.000 0.209 223 K C 1.842 178.463 176.600 0.036 0.000 1.048 223 K CA 1.730 58.022 56.287 0.009 0.000 0.927 223 K CB -0.384 32.141 32.500 0.042 0.000 0.712 223 K HN 0.418 nan 8.250 nan 0.000 0.441 224 A N 0.777 123.631 122.820 0.056 0.000 1.902 224 A HA -0.122 4.195 4.320 -0.006 0.000 0.217 224 A C 2.329 179.945 177.584 0.052 0.000 1.181 224 A CA 1.949 54.018 52.037 0.055 0.000 0.623 224 A CB -0.932 18.097 19.000 0.049 0.000 0.818 224 A HN 0.486 nan 8.150 nan 0.000 0.443 225 A N -0.653 122.191 122.820 0.040 0.000 1.902 225 A HA 0.001 4.317 4.320 -0.006 0.000 0.217 225 A C 2.225 179.849 177.584 0.068 0.000 1.181 225 A CA 1.813 53.876 52.037 0.043 0.000 0.623 225 A CB -0.871 18.138 19.000 0.015 0.000 0.818 225 A HN 0.397 nan 8.150 nan 0.000 0.443 226 V N -0.131 119.784 119.914 0.002 0.000 2.358 226 V HA -0.140 3.976 4.120 -0.006 0.000 0.246 226 V C 2.813 179.026 176.094 0.198 0.000 1.047 226 V CA 1.781 64.099 62.300 0.029 0.000 1.035 226 V CB -1.420 30.319 31.823 -0.141 0.000 0.658 226 V HN 0.609 nan 8.190 nan 0.000 0.452 227 G N -0.252 108.624 108.800 0.126 0.000 2.446 227 G HA2 -0.339 3.618 3.960 -0.006 0.000 0.217 227 G HA3 -0.339 3.618 3.960 -0.006 0.000 0.217 227 G C 1.643 176.623 174.900 0.133 0.000 1.168 227 G CA 1.222 46.397 45.100 0.125 0.000 0.771 227 G HN 0.489 nan 8.290 nan 0.000 0.551 228 K N -0.696 119.779 120.400 0.125 0.000 2.026 228 K HA -0.170 4.147 4.320 -0.006 0.000 0.208 228 K C 2.171 178.858 176.600 0.146 0.000 1.048 228 K CA 1.371 57.720 56.287 0.104 0.000 0.929 228 K CB -0.368 32.182 32.500 0.085 0.000 0.713 228 K HN 0.434 nan 8.250 nan 0.000 0.439 229 W N 1.103 122.423 121.300 0.034 0.000 2.335 229 W HA -0.150 4.506 4.660 -0.006 0.000 0.311 229 W C 1.832 178.423 176.519 0.119 0.000 1.213 229 W CA 2.414 59.796 57.345 0.062 0.000 1.274 229 W CB -0.809 28.693 29.460 0.069 0.000 1.148 229 W HN 0.210 nan 8.180 nan 0.000 0.498 230 G N 0.284 109.293 108.800 0.348 0.000 2.491 230 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.218 230 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.218 230 G C 1.590 176.535 174.900 0.076 0.000 1.180 230 G CA 1.931 47.188 45.100 0.261 0.000 0.774 230 G HN 0.525 nan 8.290 nan 0.000 0.562 231 A N 0.640 123.470 122.820 0.016 0.000 1.930 231 A HA 0.018 4.334 4.320 -0.006 0.000 0.217 231 A C 2.072 179.603 177.584 -0.089 0.000 1.175 231 A CA 2.005 54.024 52.037 -0.031 0.000 0.627 231 A CB -0.301 18.683 19.000 -0.028 0.000 0.815 231 A HN 0.273 nan 8.150 nan 0.000 0.443 232 D N -0.365 119.953 120.400 -0.138 0.000 2.224 232 D HA -0.020 4.616 4.640 -0.006 0.000 0.205 232 D C 1.988 178.093 176.300 -0.325 0.000 0.965 232 D CA 1.359 55.243 54.000 -0.193 0.000 0.852 232 D CB -0.010 40.694 40.800 -0.159 0.000 0.947 232 D HN 0.382 nan 8.370 nan 0.000 0.494 233 S N -0.856 114.532 115.700 -0.520 0.000 2.456 233 S HA 0.069 4.536 4.470 -0.006 0.000 0.224 233 S C 0.163 174.330 174.600 -0.722 0.000 1.035 233 S CA 0.071 57.786 58.200 -0.809 0.000 0.940 233 S CB 0.481 62.757 63.200 -1.541 0.000 0.799 233 S HN 0.236 nan 8.310 nan 0.000 0.508 234 W N 1.207 122.464 121.300 -0.071 0.000 2.736 234 W HA 0.516 5.172 4.660 -0.006 0.000 0.335 234 W C 0.659 177.134 176.519 -0.073 0.000 1.059 234 W CA -0.901 56.452 57.345 0.015 0.000 1.226 234 W CB 1.190 30.790 29.460 0.233 0.000 1.416 234 W HN -0.226 nan 8.180 nan 0.000 0.505 235 K N 1.831 122.291 120.400 0.100 0.000 2.334 235 K HA 0.280 4.597 4.320 -0.006 0.000 0.195 235 K C 0.984 177.630 176.600 0.078 0.000 1.045 235 K CA 0.010 56.294 56.287 -0.004 0.000 1.004 235 K CB 0.275 32.687 32.500 -0.147 0.000 0.837 235 K HN 0.448 nan 8.250 nan 0.000 0.510 236 A N 2.031 124.950 122.820 0.164 0.000 2.406 236 A HA 0.152 4.469 4.320 -0.006 0.000 0.243 236 A C -0.128 177.637 177.584 0.302 0.000 1.082 236 A CA -0.136 52.010 52.037 0.182 0.000 0.786 236 A CB 0.188 19.251 19.000 0.106 0.000 1.029 236 A HN 0.144 nan 8.150 nan 0.000 0.495 237 N N -1.139 117.695 118.700 0.224 0.000 2.531 237 N HA 0.624 5.361 4.740 -0.006 0.000 0.290 237 N C 0.496 176.141 175.510 0.224 0.000 1.257 237 N CA 0.416 53.549 53.050 0.138 0.000 0.863 237 N CB 1.637 40.168 38.487 0.074 0.000 1.320 237 N HN 1.391 nan 8.380 nan 0.000 0.538 238 G N -0.316 108.548 108.800 0.108 0.000 2.131 238 G HA2 -0.147 3.810 3.960 -0.006 0.000 0.201 238 G HA3 -0.147 3.810 3.960 -0.006 0.000 0.201 238 G C -0.490 174.542 174.900 0.220 0.000 1.000 238 G CA 0.453 45.644 45.100 0.151 0.000 0.680 238 G HN 0.621 nan 8.290 nan 0.000 0.514 239 F N -2.077 117.837 119.950 -0.060 0.000 2.713 239 F HA 0.915 5.439 4.527 -0.005 0.000 0.311 239 F C -0.301 175.441 175.800 -0.095 0.000 1.141 239 F CA -1.431 56.504 58.000 -0.108 0.000 0.939 239 F CB 0.651 39.579 39.000 -0.120 0.000 1.325 239 F HN 0.817 nan 8.300 nan 0.000 0.453 240 A N 1.353 124.051 122.820 -0.203 0.000 2.389 240 A HA 0.889 5.206 4.320 -0.006 0.000 0.293 240 A C -1.422 176.289 177.584 0.212 0.000 1.186 240 A CA -0.916 51.036 52.037 -0.141 0.000 0.828 240 A CB 1.176 20.114 19.000 -0.104 0.000 1.369 240 A HN 0.655 nan 8.150 nan 0.000 0.446 241 I N 0.495 121.241 120.570 0.293 0.000 2.359 241 I HA 0.267 4.434 4.170 -0.006 0.000 0.294 241 I C -0.539 175.819 176.117 0.401 0.000 0.987 241 I CA -0.500 61.045 61.300 0.408 0.000 1.225 241 I CB 0.753 39.023 38.000 0.450 0.000 1.366 241 I HN 0.602 nan 8.210 nan 0.000 0.466 242 F N 6.568 126.678 119.950 0.266 0.000 2.502 242 F HA 0.274 4.798 4.527 -0.005 0.000 0.371 242 F C 0.176 175.999 175.800 0.038 0.000 1.083 242 F CA 0.258 58.285 58.000 0.044 0.000 1.174 242 F CB 0.387 39.308 39.000 -0.131 0.000 1.096 242 F HN 0.534 nan 8.300 nan 0.000 0.545 243 C N 6.265 125.131 119.300 -0.723 0.000 2.817 243 C HA 0.713 5.169 4.460 -0.006 0.000 0.385 243 C C -0.016 174.503 174.990 -0.784 0.000 1.050 243 C CA -0.235 58.506 59.018 -0.461 0.000 1.245 243 C CB -0.212 27.463 27.740 -0.108 0.000 1.706 243 C HN 1.088 nan 8.230 nan 0.000 0.488 244 G N 3.469 111.602 108.800 -1.112 0.000 2.461 244 G HA2 0.697 4.653 3.960 -0.006 0.000 0.329 244 G HA3 0.697 4.653 3.960 -0.006 0.000 0.329 244 G C -1.131 173.455 174.900 -0.523 0.000 1.170 244 G CA -0.381 44.063 45.100 -1.095 0.000 0.935 244 G HN 0.916 nan 8.290 nan 0.000 0.492 245 V N 1.073 120.706 119.914 -0.469 0.000 2.555 245 V HA 0.602 4.719 4.120 -0.006 0.000 0.302 245 V C -0.019 175.906 176.094 -0.282 0.000 1.038 245 V CA -0.450 61.551 62.300 -0.499 0.000 0.887 245 V CB 1.698 32.851 31.823 -1.118 0.000 0.991 245 V HN 0.724 nan 8.190 nan 0.000 0.434 246 M N 4.810 124.214 119.600 -0.326 0.000 2.464 246 M HA 0.620 5.096 4.480 -0.006 0.000 0.308 246 M C -1.441 174.397 176.300 -0.770 0.000 1.127 246 M CA -0.458 54.556 55.300 -0.476 0.000 0.913 246 M CB 2.414 34.693 32.600 -0.537 0.000 1.689 246 M HN 0.394 nan 8.290 nan 0.000 0.445 247 L N 1.574 122.432 121.223 -0.608 0.000 2.317 247 L HA 0.940 5.276 4.340 -0.006 0.000 0.281 247 L C 0.205 176.658 176.870 -0.695 0.000 1.024 247 L CA -0.698 53.742 54.840 -0.667 0.000 0.810 247 L CB 1.644 43.252 42.059 -0.752 0.000 1.240 247 L HN 0.813 nan 8.230 nan 0.000 0.427 248 G N 1.226 109.935 108.800 -0.151 0.000 2.642 248 G HA2 0.629 4.585 3.960 -0.006 0.000 0.293 248 G HA3 0.629 4.585 3.960 -0.006 0.000 0.293 248 G C -1.987 173.219 174.900 0.510 0.000 1.341 248 G CA -0.533 44.739 45.100 0.288 0.000 0.916 248 G HN 0.359 nan 8.290 nan 0.000 0.474 249 V N 0.875 121.104 119.914 0.525 0.000 2.735 249 V HA 0.564 4.680 4.120 -0.006 0.000 0.310 249 V C -0.506 175.809 176.094 0.369 0.000 1.061 249 V CA -1.044 61.504 62.300 0.412 0.000 0.913 249 V CB 1.842 33.736 31.823 0.119 0.000 1.005 249 V HN 1.056 nan 8.190 nan 0.000 0.428 250 N N 5.662 124.527 118.700 0.274 0.000 2.317 250 N HA 0.192 4.929 4.740 -0.006 0.000 0.245 250 N C 0.596 176.121 175.510 0.026 0.000 1.294 250 N CA -0.381 52.647 53.050 -0.035 0.000 0.924 250 N CB 0.324 38.679 38.487 -0.221 0.000 1.186 250 N HN 0.464 nan 8.380 nan 0.000 0.495 251 K N -0.244 120.136 120.400 -0.034 0.000 2.147 251 K HA -0.000 4.316 4.320 -0.006 0.000 0.205 251 K C 1.592 178.206 176.600 0.024 0.000 1.049 251 K CA 1.480 57.774 56.287 0.012 0.000 0.936 251 K CB -0.963 31.524 32.500 -0.020 0.000 0.722 251 K HN 0.736 nan 8.250 nan 0.000 0.446 252 A N -0.013 122.809 122.820 0.002 0.000 2.167 252 A HA 0.155 4.471 4.320 -0.006 0.000 0.214 252 A C 1.410 179.014 177.584 0.033 0.000 1.151 252 A CA 1.212 53.256 52.037 0.011 0.000 0.735 252 A CB -0.417 18.580 19.000 -0.005 0.000 0.802 252 A HN 0.371 nan 8.150 nan 0.000 0.467 253 G N 0.344 109.175 108.800 0.053 0.000 2.179 253 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.257 253 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.257 253 G C 0.189 175.116 174.900 0.045 0.000 1.010 253 G CA 0.981 46.118 45.100 0.061 0.000 0.736 253 G HN 0.909 nan 8.290 nan 0.000 0.513 254 D N -1.032 119.398 120.400 0.049 0.000 2.469 254 D HA 0.593 5.230 4.640 -0.006 0.000 0.215 254 D C 0.691 177.035 176.300 0.073 0.000 1.154 254 D CA 0.673 54.701 54.000 0.047 0.000 0.832 254 D CB 0.183 41.001 40.800 0.031 0.000 1.008 254 D HN 1.218 nan 8.370 nan 0.000 0.506 255 A N -0.284 122.607 122.820 0.119 0.000 2.549 255 A HA 0.809 5.126 4.320 -0.006 0.000 0.297 255 A C -1.216 176.545 177.584 0.295 0.000 1.061 255 A CA -0.403 51.745 52.037 0.185 0.000 0.690 255 A CB 1.734 20.851 19.000 0.196 0.000 1.287 255 A HN 0.381 nan 8.150 nan 0.000 0.402 256 A N 0.704 123.669 122.820 0.241 0.000 2.386 256 A HA 0.928 5.245 4.320 -0.006 0.000 0.308 256 A C -0.911 176.685 177.584 0.019 0.000 1.128 256 A CA -0.397 51.766 52.037 0.210 0.000 0.789 256 A CB 1.349 20.483 19.000 0.222 0.000 1.325 256 A HN 1.539 nan 8.150 nan 0.000 0.437 257 H N -1.002 117.887 119.070 -0.301 0.000 3.012 257 H HA 0.715 5.267 4.556 -0.006 0.000 0.367 257 H C -0.780 174.506 175.328 -0.070 0.000 1.211 257 H CA 0.269 56.087 56.048 -0.384 0.000 1.139 257 H CB 1.872 30.903 29.762 -1.218 0.000 1.838 257 H HN 1.010 nan 8.280 nan 0.000 0.550 258 A N 3.063 125.620 122.820 -0.438 0.000 2.350 258 A HA 0.728 5.044 4.320 -0.006 0.000 0.324 258 A C -1.670 175.698 177.584 -0.359 0.000 1.118 258 A CA -0.356 51.456 52.037 -0.375 0.000 0.783 258 A CB 0.667 19.539 19.000 -0.213 0.000 1.236 258 A HN 0.685 nan 8.150 nan 0.000 0.457 259 Y N -0.610 119.550 120.300 -0.233 0.000 2.871 259 Y HA 0.665 5.212 4.550 -0.006 0.000 0.331 259 Y C -0.729 175.231 175.900 0.101 0.000 1.378 259 Y CA -1.515 56.536 58.100 -0.082 0.000 1.079 259 Y CB 0.409 38.840 38.460 -0.049 0.000 1.441 259 Y HN 0.596 nan 8.280 nan 0.000 0.446 260 N N -0.213 118.748 118.700 0.434 0.000 2.531 260 N HA 0.777 5.513 4.740 -0.006 0.000 0.290 260 N C -1.827 174.058 175.510 0.625 0.000 1.257 260 N CA -0.818 52.471 53.050 0.398 0.000 0.863 260 N CB 2.261 41.004 38.487 0.427 0.000 1.320 260 N HN 0.643 nan 8.380 nan 0.000 0.538 261 F N -2.664 117.439 119.950 0.255 0.000 2.631 261 F HA 0.757 5.281 4.527 -0.006 0.000 0.308 261 F C -0.412 175.438 175.800 0.083 0.000 1.097 261 F CA -0.713 57.398 58.000 0.185 0.000 0.952 261 F CB 1.594 40.705 39.000 0.186 0.000 1.307 261 F HN 0.364 nan 8.300 nan 0.000 0.450 262 T N 1.593 116.148 114.554 0.001 0.000 2.676 262 T HA 0.769 5.116 4.350 -0.006 0.000 0.269 262 T C -1.642 173.001 174.700 -0.095 0.000 0.952 262 T CA -0.718 61.295 62.100 -0.146 0.000 1.040 262 T CB 1.384 69.808 68.868 -0.740 0.000 1.352 262 T HN 0.719 nan 8.240 nan 0.000 0.554 263 L N 1.797 122.878 121.223 -0.237 0.000 2.370 263 L HA 0.524 4.860 4.340 -0.006 0.000 0.266 263 L C 0.578 177.338 176.870 -0.183 0.000 1.002 263 L CA -1.098 53.576 54.840 -0.277 0.000 0.818 263 L CB 2.373 44.139 42.059 -0.489 0.000 1.325 263 L HN 0.917 nan 8.230 nan 0.000 0.418 264 T N -2.025 112.447 114.554 -0.137 0.000 2.795 264 T HA 0.040 4.386 4.350 -0.006 0.000 0.314 264 T C 1.004 175.692 174.700 -0.021 0.000 1.069 264 T CA -0.146 61.897 62.100 -0.095 0.000 1.071 264 T CB 0.652 69.469 68.868 -0.086 0.000 0.988 264 T HN 0.798 nan 8.240 nan 0.000 0.543 265 K N 0.478 120.853 120.400 -0.042 0.000 2.147 265 K HA -0.166 4.151 4.320 -0.006 0.000 0.205 265 K C 1.380 177.923 176.600 -0.094 0.000 1.049 265 K CA 1.744 58.015 56.287 -0.027 0.000 0.936 265 K CB -0.328 32.135 32.500 -0.062 0.000 0.722 265 K HN 0.721 nan 8.250 nan 0.000 0.446 266 D N -0.041 120.300 120.400 -0.098 0.000 2.349 266 D HA -0.142 4.495 4.640 -0.006 0.000 0.224 266 D C -0.200 176.033 176.300 -0.111 0.000 1.029 266 D CA 0.508 54.412 54.000 -0.160 0.000 0.879 266 D CB -0.606 40.136 40.800 -0.097 0.000 0.906 266 D HN 0.664 nan 8.370 nan 0.000 0.528 267 H N -2.068 116.939 119.070 -0.105 0.000 3.395 267 H HA -0.209 4.344 4.556 -0.006 0.000 0.222 267 H C 1.150 176.401 175.328 -0.129 0.000 1.099 267 H CA 0.321 56.290 56.048 -0.133 0.000 1.182 267 H CB -1.271 28.428 29.762 -0.105 0.000 1.188 267 H HN 0.379 nan 8.280 nan 0.000 0.317 268 A N 0.098 122.917 122.820 -0.000 0.000 2.095 268 A HA 0.079 4.396 4.320 -0.006 0.000 0.212 268 A C 0.756 178.297 177.584 -0.072 0.000 1.162 268 A CA 0.739 52.756 52.037 -0.034 0.000 0.753 268 A CB 0.609 19.589 19.000 -0.033 0.000 0.840 268 A HN 0.341 nan 8.150 nan 0.000 0.468 269 D N -0.820 119.523 120.400 -0.095 0.000 2.547 269 D HA 0.476 5.113 4.640 -0.006 0.000 0.231 269 D C -0.686 175.514 176.300 -0.167 0.000 1.099 269 D CA -0.334 53.590 54.000 -0.126 0.000 0.901 269 D CB 2.046 42.780 40.800 -0.109 0.000 1.478 269 D HN 0.335 nan 8.370 nan 0.000 0.471 270 I N -1.892 118.556 120.570 -0.204 0.000 2.677 270 I HA 0.635 4.802 4.170 -0.006 0.000 0.305 270 I C -0.673 175.243 176.117 -0.336 0.000 0.988 270 I CA -0.628 60.539 61.300 -0.221 0.000 1.260 270 I CB 1.431 39.299 38.000 -0.220 0.000 1.410 270 I HN -0.077 nan 8.210 nan 0.000 0.523 271 V N 4.242 123.989 119.914 -0.278 0.000 2.638 271 V HA 0.404 4.520 4.120 -0.006 0.000 0.306 271 V C -0.511 175.489 176.094 -0.158 0.000 1.052 271 V CA -0.385 61.756 62.300 -0.265 0.000 0.885 271 V CB 1.533 33.310 31.823 -0.076 0.000 0.999 271 V HN 0.530 nan 8.190 nan 0.000 0.424 272 F N 4.189 124.258 119.950 0.197 0.000 2.389 272 F HA 0.569 5.093 4.527 -0.006 0.000 0.337 272 F C -0.202 175.734 175.800 0.228 0.000 1.112 272 F CA -0.529 57.617 58.000 0.244 0.000 1.192 272 F CB 0.641 39.701 39.000 0.100 0.000 1.185 272 F HN 0.428 nan 8.300 nan 0.000 0.552 273 F N 1.990 122.096 119.950 0.259 0.000 2.529 273 F HA 0.423 4.947 4.527 -0.006 0.000 0.320 273 F C -0.627 175.191 175.800 0.029 0.000 1.118 273 F CA -0.986 56.999 58.000 -0.025 0.000 0.915 273 F CB 1.380 40.355 39.000 -0.042 0.000 1.161 273 F HN 0.426 nan 8.300 nan 0.000 0.445 274 E N 8.389 128.154 120.200 -0.725 0.000 1.993 274 E HA 0.366 4.713 4.350 -0.006 0.000 0.271 274 E C -2.176 173.969 176.600 -0.758 0.000 1.008 274 E CA -2.925 53.176 56.400 -0.499 0.000 0.814 274 E CB 0.991 30.471 29.700 -0.366 0.000 1.098 274 E HN 0.306 nan 8.360 nan 0.000 0.407 275 P HA -0.134 nan 4.420 nan 0.000 0.234 275 P C 0.535 178.033 177.300 0.330 0.000 1.167 275 P CA 0.858 64.022 63.100 0.108 0.000 0.763 275 P CB 0.441 32.435 31.700 0.491 0.000 0.835 276 Q N 0.235 119.991 119.800 -0.074 0.000 2.311 276 Q HA -0.070 4.267 4.340 -0.006 0.000 0.203 276 Q C 1.006 177.055 176.000 0.081 0.000 0.954 276 Q CA 1.322 56.991 55.803 -0.224 0.000 0.885 276 Q CB -0.154 28.294 28.738 -0.483 0.000 0.963 276 Q HN 0.430 nan 8.270 nan 0.000 0.471 277 N N -2.892 115.741 118.700 -0.113 0.000 2.036 277 N HA 0.110 4.847 4.740 -0.006 0.000 0.228 277 N C 0.698 175.809 175.510 -0.665 0.000 1.368 277 N CA 0.564 53.541 53.050 -0.123 0.000 0.846 277 N CB 0.765 39.175 38.487 -0.129 0.000 1.145 277 N HN 0.091 nan 8.380 nan 0.000 0.502 278 G N -0.795 107.103 108.800 -1.504 0.000 2.159 278 G HA2 -0.162 3.795 3.960 -0.006 0.000 0.256 278 G HA3 -0.162 3.795 3.960 -0.006 0.000 0.256 278 G C 0.407 174.622 174.900 -1.142 0.000 0.977 278 G CA 0.068 43.997 45.100 -1.952 0.000 0.652 278 G HN 0.785 nan 8.290 nan 0.000 0.531 279 G N -0.555 107.711 108.800 -0.891 0.000 2.442 279 G HA2 0.514 4.471 3.960 -0.006 0.000 0.249 279 G HA3 0.514 4.471 3.960 -0.006 0.000 0.249 279 G C -0.407 174.159 174.900 -0.557 0.000 1.263 279 G CA -0.443 44.355 45.100 -0.504 0.000 0.846 279 G HN 0.313 nan 8.290 nan 0.000 0.555 280 Y N 0.413 120.671 120.300 -0.070 0.000 2.342 280 Y HA 0.576 5.122 4.550 -0.005 0.000 0.334 280 Y C 0.078 175.982 175.900 0.007 0.000 1.067 280 Y CA -0.629 57.489 58.100 0.030 0.000 1.128 280 Y CB 1.993 40.485 38.460 0.054 0.000 1.200 280 Y HN 0.249 nan 8.280 nan 0.000 0.464 281 L N 2.570 123.908 121.223 0.191 0.000 2.431 281 L HA 0.453 4.790 4.340 -0.006 0.000 0.266 281 L C 0.420 177.407 176.870 0.196 0.000 0.978 281 L CA -0.584 54.338 54.840 0.138 0.000 0.822 281 L CB 1.759 43.860 42.059 0.070 0.000 1.310 281 L HN 0.533 nan 8.230 nan 0.000 0.409 282 N N 0.303 119.082 118.700 0.131 0.000 2.416 282 N HA -0.023 4.713 4.740 -0.006 0.000 0.177 282 N C -0.361 175.292 175.510 0.238 0.000 1.036 282 N CA 0.610 53.749 53.050 0.148 0.000 0.901 282 N CB 0.258 38.801 38.487 0.093 0.000 0.976 282 N HN 0.622 nan 8.380 nan 0.000 0.444 283 D N -0.028 120.407 120.400 0.059 0.000 2.575 283 D HA 0.215 4.852 4.640 -0.006 0.000 0.250 283 D C -0.053 176.087 176.300 -0.266 0.000 1.279 283 D CA -0.430 53.395 54.000 -0.291 0.000 0.925 283 D CB 1.182 41.797 40.800 -0.308 0.000 1.261 283 D HN -0.096 nan 8.370 nan 0.000 0.567 284 I N 2.423 122.723 120.570 -0.450 0.000 3.793 284 I HA 0.204 4.370 4.170 -0.006 0.000 0.315 284 I C 1.326 177.228 176.117 -0.359 0.000 1.275 284 I CA 0.767 61.824 61.300 -0.404 0.000 1.214 284 I CB 0.046 37.672 38.000 -0.623 0.000 1.018 284 I HN 0.734 nan 8.210 nan 0.000 0.439 285 G N 0.145 108.675 108.800 -0.450 0.000 2.157 285 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.248 285 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.248 285 G C -0.190 174.200 174.900 -0.849 0.000 0.979 285 G CA 0.037 44.801 45.100 -0.560 0.000 0.650 285 G HN 0.393 nan 8.290 nan 0.000 0.529 286 Y N 0.265 120.378 120.300 -0.313 0.000 2.512 286 Y HA 0.582 5.129 4.550 -0.005 0.000 0.348 286 Y C -0.424 175.425 175.900 -0.085 0.000 0.990 286 Y CA -1.296 56.721 58.100 -0.138 0.000 1.033 286 Y CB 1.653 40.082 38.460 -0.053 0.000 1.259 286 Y HN -0.017 nan 8.280 nan 0.000 0.461 287 D N 1.031 121.573 120.400 0.236 0.000 2.232 287 D HA 0.127 4.763 4.640 -0.006 0.000 0.242 287 D C -0.396 176.118 176.300 0.357 0.000 1.093 287 D CA -0.250 53.919 54.000 0.281 0.000 0.845 287 D CB 1.990 42.986 40.800 0.327 0.000 1.124 287 D HN 0.388 nan 8.370 nan 0.000 0.467 288 S N 2.137 118.025 115.700 0.313 0.000 2.516 288 S HA 0.001 4.468 4.470 -0.006 0.000 0.282 288 S C 0.690 175.546 174.600 0.426 0.000 1.286 288 S CA -0.291 58.082 58.200 0.288 0.000 1.066 288 S CB 0.044 63.392 63.200 0.247 0.000 0.884 288 S HN 0.471 nan 8.310 nan 0.000 0.491 289 Y N 3.731 124.192 120.300 0.268 0.000 2.442 289 Y HA 0.567 5.113 4.550 -0.006 0.000 0.250 289 Y C 0.218 176.185 175.900 0.112 0.000 1.113 289 Y CA -0.737 57.493 58.100 0.216 0.000 1.273 289 Y CB 0.403 38.873 38.460 0.016 0.000 1.138 289 Y HN 0.518 nan 8.280 nan 0.000 0.522 290 M N 1.441 120.917 119.600 -0.208 0.000 2.465 290 M HA 0.734 5.211 4.480 -0.006 0.000 0.284 290 M C -2.143 174.139 176.300 -0.030 0.000 1.212 290 M CA -0.696 54.520 55.300 -0.140 0.000 0.910 290 M CB 2.464 35.052 32.600 -0.021 0.000 1.725 290 M HN 0.154 nan 8.290 nan 0.000 0.477 291 A N 3.676 126.564 122.820 0.114 0.000 2.486 291 A HA 0.868 5.184 4.320 -0.006 0.000 0.300 291 A C -1.859 176.017 177.584 0.486 0.000 1.048 291 A CA -0.566 51.660 52.037 0.315 0.000 0.696 291 A CB 1.332 20.653 19.000 0.535 0.000 1.278 291 A HN 0.847 nan 8.150 nan 0.000 0.405 292 F N 0.274 120.442 119.950 0.363 0.000 2.565 292 F HA 0.930 5.453 4.527 -0.006 0.000 0.313 292 F C -0.724 175.233 175.800 0.261 0.000 1.091 292 F CA -1.070 57.074 58.000 0.240 0.000 0.915 292 F CB 1.179 40.247 39.000 0.114 0.000 1.208 292 F HN 0.890 nan 8.300 nan 0.000 0.453 293 Y N 0.000 120.432 120.300 0.220 0.000 2.660 293 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 293 Y CA 0.000 58.042 58.100 -0.097 0.000 1.940 293 Y CB 0.000 38.240 38.460 -0.367 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758