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 3d5z_1_A DATA FIRST_RESID 2 DATA SEQUENCE VHFHPFGGVN FYEMDWSLKG DLWAHDPVIA KEGSRWYVFH TGSGIQIKTS DATA SEQUENCE EDGVHWENMG WVFPSLPDWY KQYVPEKDED HLWAPDICFY NGIYYLYYSV DATA SEQUENCE STFGKNTSVI GLATNQTLDP RDPDYEWKDM GPVIHSTASD NYNAIDPNVV DATA SEQUENCE FDQEGQPWLS FGSFWSGIQL IQLDTETMKP AAQAELLTIA SRGEEPNAIA DATA SEQUENCE APFIVCRNGY YYLFVSFDFC CRGIESTYKI AVGRSKDITG PYVDKNGVSM DATA SEQUENCE MQGGGTILDE GNDRWIGPGH CAVYFSGVSA ILVNHAYDAL KNGEPTLQIR DATA SEQUENCE PLYWDDEGWP YLSV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.994 176.094 -0.166 0.000 1.182 2 V CA 0.000 62.189 62.300 -0.185 0.000 1.235 2 V CB 0.000 31.623 31.823 -0.332 0.000 1.184 3 H N 2.922 121.948 119.070 -0.072 0.000 2.421 3 H HA -0.131 4.439 4.556 0.024 0.000 0.298 3 H C 1.473 176.864 175.328 0.105 0.000 1.087 3 H CA 2.610 58.683 56.048 0.042 0.000 1.330 3 H CB -0.304 29.494 29.762 0.060 0.000 1.388 3 H HN 0.671 nan 8.280 nan 0.000 0.526 4 F N -0.734 118.902 119.950 -0.522 0.000 2.710 4 F HA 0.279 4.820 4.527 0.024 0.000 0.298 4 F C 0.247 176.132 175.800 0.142 0.000 1.137 4 F CA -0.222 57.631 58.000 -0.245 0.000 1.444 4 F CB -0.571 38.092 39.000 -0.561 0.000 1.111 4 F HN 0.223 nan 8.300 nan 0.000 0.580 5 H N 2.645 121.630 119.070 -0.141 0.000 2.379 5 H HA 0.281 4.850 4.556 0.023 0.000 0.229 5 H C -2.602 172.793 175.328 0.112 0.000 1.423 5 H CA -2.430 53.687 56.048 0.115 0.000 1.375 5 H CB 0.589 30.562 29.762 0.351 0.000 1.592 5 H HN -0.018 nan 8.280 nan 0.000 0.507 6 P HA 0.056 nan 4.420 nan 0.000 0.279 6 P C -0.451 176.674 177.300 -0.291 0.000 1.239 6 P CA -0.202 62.912 63.100 0.024 0.000 0.789 6 P CB 1.191 32.912 31.700 0.036 0.000 0.933 7 F N 1.081 121.037 119.950 0.009 0.000 2.811 7 F HA 0.315 4.856 4.527 0.023 0.000 0.342 7 F C 1.608 177.333 175.800 -0.124 0.000 1.203 7 F CA 0.422 58.372 58.000 -0.083 0.000 1.173 7 F CB 0.237 39.243 39.000 0.011 0.000 1.094 7 F HN 0.565 nan 8.300 nan 0.000 0.510 8 G N 0.960 109.773 108.800 0.021 0.000 2.574 8 G HA2 -0.200 3.774 3.960 0.024 0.000 0.282 8 G HA3 -0.200 3.774 3.960 0.024 0.000 0.282 8 G C 0.715 175.619 174.900 0.007 0.000 1.257 8 G CA -0.246 44.855 45.100 0.001 0.000 0.956 8 G HN 0.766 nan 8.290 nan 0.000 0.560 9 G N -0.062 108.737 108.800 -0.002 0.000 3.727 9 G HA2 0.682 4.656 3.960 0.024 0.000 0.301 9 G HA3 0.682 4.656 3.960 0.024 0.000 0.301 9 G C -0.015 174.873 174.900 -0.020 0.000 1.128 9 G CA 0.819 45.911 45.100 -0.012 0.000 1.545 9 G HN 1.958 nan 8.290 nan 0.000 0.555 10 V N -0.677 119.195 119.914 -0.070 0.000 2.735 10 V HA 0.639 4.773 4.120 0.024 0.000 0.310 10 V C -0.933 175.021 176.094 -0.233 0.000 1.061 10 V CA -1.649 60.604 62.300 -0.078 0.000 0.913 10 V CB 2.323 34.172 31.823 0.043 0.000 1.005 10 V HN 0.248 nan 8.190 nan 0.000 0.428 11 N N 3.011 121.638 118.700 -0.122 0.000 2.546 11 N HA 0.363 5.118 4.740 0.024 0.000 0.238 11 N C 0.262 175.770 175.510 -0.003 0.000 0.984 11 N CA -0.532 52.442 53.050 -0.127 0.000 0.935 11 N CB 0.927 39.413 38.487 -0.001 0.000 1.122 11 N HN 0.715 nan 8.380 nan 0.000 0.510 12 F N 2.265 122.218 119.950 0.006 0.000 2.250 12 F HA -0.114 4.427 4.527 0.024 0.000 0.301 12 F C 1.276 177.246 175.800 0.283 0.000 1.077 12 F CA 0.754 58.858 58.000 0.175 0.000 1.348 12 F CB -0.458 38.513 39.000 -0.048 0.000 1.040 12 F HN 0.565 nan 8.300 nan 0.000 0.509 13 Y N 0.015 120.487 120.300 0.286 0.000 2.509 13 Y HA -0.042 4.522 4.550 0.023 0.000 0.293 13 Y C 1.624 177.640 175.900 0.192 0.000 1.133 13 Y CA 0.233 58.462 58.100 0.215 0.000 1.283 13 Y CB -1.101 37.464 38.460 0.176 0.000 1.001 13 Y HN 0.240 nan 8.280 nan 0.000 0.555 14 E N -0.427 119.941 120.200 0.279 0.000 2.451 14 E HA 0.185 4.549 4.350 0.024 0.000 0.194 14 E C -0.034 176.587 176.600 0.036 0.000 1.027 14 E CA -0.021 56.466 56.400 0.145 0.000 0.914 14 E CB 0.143 29.906 29.700 0.105 0.000 1.054 14 E HN 0.318 nan 8.360 nan 0.000 0.461 15 M N 0.918 120.514 119.600 -0.008 0.000 2.537 15 M HA 0.213 4.707 4.480 0.024 0.000 0.324 15 M C -0.427 175.556 176.300 -0.528 0.000 1.187 15 M CA -0.983 54.107 55.300 -0.350 0.000 0.993 15 M CB 1.559 33.783 32.600 -0.627 0.000 1.666 15 M HN -0.197 nan 8.290 nan 0.000 0.461 16 D N 0.722 120.779 120.400 -0.573 0.000 2.295 16 D HA 0.142 4.796 4.640 0.024 0.000 0.248 16 D C -0.999 174.957 176.300 -0.572 0.000 1.154 16 D CA 0.192 53.953 54.000 -0.398 0.000 0.857 16 D CB 0.474 41.124 40.800 -0.250 0.000 1.117 16 D HN 0.473 nan 8.370 nan 0.000 0.468 17 W N 2.506 123.774 121.300 -0.052 0.000 2.862 17 W HA 0.196 4.871 4.660 0.024 0.000 0.426 17 W C 0.668 177.138 176.519 -0.081 0.000 0.950 17 W CA -0.691 56.606 57.345 -0.080 0.000 2.150 17 W CB 0.594 29.997 29.460 -0.095 0.000 1.161 17 W HN 0.291 nan 8.180 nan 0.000 0.696 18 S N 2.378 118.122 115.700 0.072 0.000 2.642 18 S HA 0.344 4.828 4.470 0.024 0.000 0.309 18 S C 0.309 174.906 174.600 -0.005 0.000 1.125 18 S CA -0.503 57.717 58.200 0.034 0.000 1.055 18 S CB -0.545 62.660 63.200 0.007 0.000 1.157 18 S HN 0.115 nan 8.310 nan 0.000 0.513 19 L N 4.103 125.348 121.223 0.036 0.000 2.483 19 L HA 0.355 4.710 4.340 0.024 0.000 0.275 19 L C 0.425 177.288 176.870 -0.011 0.000 1.220 19 L CA 0.105 54.975 54.840 0.050 0.000 0.833 19 L CB 0.141 42.261 42.059 0.102 0.000 1.102 19 L HN 0.497 nan 8.230 nan 0.000 0.490 20 K N 0.180 120.559 120.400 -0.035 0.000 2.536 20 K HA 0.731 5.065 4.320 0.024 0.000 0.269 20 K C -0.144 176.491 176.600 0.059 0.000 0.965 20 K CA -0.241 56.014 56.287 -0.053 0.000 0.860 20 K CB 2.235 34.591 32.500 -0.240 0.000 1.423 20 K HN 0.810 nan 8.250 nan 0.000 0.438 21 G N 0.921 109.777 108.800 0.094 0.000 2.464 21 G HA2 -0.175 3.800 3.960 0.024 0.000 0.216 21 G HA3 -0.175 3.800 3.960 0.024 0.000 0.216 21 G C -1.544 173.448 174.900 0.154 0.000 1.186 21 G CA -0.687 44.498 45.100 0.142 0.000 1.010 21 G HN 0.581 nan 8.290 nan 0.000 0.585 22 D N 1.875 122.388 120.400 0.189 0.000 2.374 22 D HA 0.419 5.073 4.640 0.024 0.000 0.240 22 D C 1.159 177.566 176.300 0.179 0.000 1.229 22 D CA 0.053 54.164 54.000 0.184 0.000 0.895 22 D CB 0.770 41.684 40.800 0.190 0.000 1.046 22 D HN 0.378 nan 8.370 nan 0.000 0.498 23 L N 1.118 122.421 121.223 0.134 0.000 2.728 23 L HA 0.240 4.595 4.340 0.024 0.000 0.238 23 L C 0.697 177.566 176.870 -0.002 0.000 1.143 23 L CA -0.614 54.245 54.840 0.031 0.000 0.937 23 L CB 0.218 42.279 42.059 0.005 0.000 1.225 23 L HN 0.331 nan 8.230 nan 0.000 0.507 24 W N 2.503 123.759 121.300 -0.075 0.000 2.381 24 W HA 0.397 5.070 4.660 0.022 0.000 0.321 24 W C 0.184 176.521 176.519 -0.304 0.000 1.407 24 W CA 0.219 57.497 57.345 -0.111 0.000 1.274 24 W CB 0.433 29.875 29.460 -0.031 0.000 1.310 24 W HN 0.052 nan 8.180 nan 0.000 0.551 25 A N 5.351 127.772 122.820 -0.665 0.000 2.604 25 A HA 0.497 4.831 4.320 0.024 0.000 0.295 25 A C -1.936 175.138 177.584 -0.850 0.000 1.067 25 A CA -0.652 50.885 52.037 -0.834 0.000 0.683 25 A CB 1.733 20.328 19.000 -0.674 0.000 1.281 25 A HN 0.680 nan 8.150 nan 0.000 0.407 26 H N 1.377 120.072 119.070 -0.625 0.000 3.083 26 H HA 0.317 4.887 4.556 0.023 0.000 0.339 26 H C -1.254 173.996 175.328 -0.129 0.000 1.020 26 H CA 0.210 55.892 56.048 -0.611 0.000 1.360 26 H CB 1.301 30.693 29.762 -0.617 0.000 1.811 26 H HN 0.892 nan 8.280 nan 0.000 0.493 27 D N 3.009 123.405 120.400 -0.006 0.000 2.760 27 D HA -0.110 4.545 4.640 0.024 0.000 0.244 27 D C -2.600 173.729 176.300 0.049 0.000 1.123 27 D CA 0.135 54.026 54.000 -0.180 0.000 0.719 27 D CB -0.690 39.833 40.800 -0.463 0.000 1.045 27 D HN 0.398 nan 8.370 nan 0.000 0.426 28 P HA 0.418 nan 4.420 nan 0.000 0.279 28 P C -0.040 177.384 177.300 0.206 0.000 1.252 28 P CA -0.424 62.759 63.100 0.138 0.000 0.811 28 P CB 1.977 33.660 31.700 -0.029 0.000 1.035 29 V N -0.971 119.121 119.914 0.295 0.000 3.114 29 V HA 0.693 4.827 4.120 0.024 0.000 0.308 29 V C -0.621 175.694 176.094 0.368 0.000 1.168 29 V CA -1.007 61.542 62.300 0.416 0.000 1.015 29 V CB 2.028 34.176 31.823 0.541 0.000 1.050 29 V HN 0.388 nan 8.190 nan 0.000 0.433 30 I N 1.032 121.772 120.570 0.282 0.000 2.934 30 I HA 0.958 5.142 4.170 0.024 0.000 0.306 30 I C -0.077 176.079 176.117 0.065 0.000 1.110 30 I CA -0.800 60.613 61.300 0.189 0.000 1.019 30 I CB 2.317 40.401 38.000 0.140 0.000 1.227 30 I HN 1.136 nan 8.210 nan 0.000 0.434 31 A N 3.783 126.757 122.820 0.257 0.000 2.587 31 A HA 0.776 5.110 4.320 0.024 0.000 0.293 31 A C -1.469 176.133 177.584 0.029 0.000 1.087 31 A CA -0.659 51.415 52.037 0.061 0.000 0.692 31 A CB 2.312 21.492 19.000 0.301 0.000 1.291 31 A HN 0.670 nan 8.150 nan 0.000 0.407 32 K N 0.990 121.164 120.400 -0.376 0.000 2.482 32 K HA 0.546 4.880 4.320 0.024 0.000 0.251 32 K C -1.408 175.026 176.600 -0.278 0.000 0.936 32 K CA -0.174 55.861 56.287 -0.419 0.000 0.791 32 K CB 1.674 33.630 32.500 -0.907 0.000 1.213 32 K HN 0.784 nan 8.250 nan 0.000 0.428 33 E N 3.672 123.818 120.200 -0.090 0.000 2.255 33 E HA 0.395 4.759 4.350 0.024 0.000 0.256 33 E C 0.070 176.644 176.600 -0.043 0.000 0.887 33 E CA -0.081 56.281 56.400 -0.063 0.000 0.782 33 E CB 1.140 30.832 29.700 -0.013 0.000 1.214 33 E HN 0.894 nan 8.360 nan 0.000 0.417 34 G N 3.301 112.051 108.800 -0.083 0.000 2.536 34 G HA2 -0.368 3.607 3.960 0.024 0.000 0.280 34 G HA3 -0.368 3.607 3.960 0.024 0.000 0.280 34 G C 0.613 175.465 174.900 -0.080 0.000 1.152 34 G CA 0.371 45.438 45.100 -0.055 0.000 0.970 34 G HN 1.017 nan 8.290 nan 0.000 0.549 35 S N 0.534 116.207 115.700 -0.045 0.000 2.572 35 S HA 0.501 4.986 4.470 0.024 0.000 0.228 35 S C 0.763 175.350 174.600 -0.022 0.000 0.963 35 S CA 0.223 58.408 58.200 -0.026 0.000 0.939 35 S CB 0.357 63.559 63.200 0.003 0.000 0.804 35 S HN 0.664 nan 8.310 nan 0.000 0.480 36 R N 0.799 121.246 120.500 -0.088 0.000 2.532 36 R HA 0.458 4.813 4.340 0.024 0.000 0.295 36 R C -1.645 174.489 176.300 -0.276 0.000 0.968 36 R CA -0.376 55.621 56.100 -0.171 0.000 0.916 36 R CB 0.904 31.058 30.300 -0.243 0.000 1.124 36 R HN 0.361 nan 8.270 nan 0.000 0.463 37 W N 2.080 123.146 121.300 -0.390 0.000 2.606 37 W HA 0.435 5.109 4.660 0.023 0.000 0.332 37 W C -0.512 175.856 176.519 -0.252 0.000 1.052 37 W CA -0.291 56.983 57.345 -0.117 0.000 1.223 37 W CB 0.875 30.330 29.460 -0.009 0.000 1.383 37 W HN 0.387 nan 8.180 nan 0.000 0.524 38 Y N 1.049 121.652 120.300 0.505 0.000 2.442 38 Y HA 0.628 5.192 4.550 0.024 0.000 0.344 38 Y C -0.449 175.619 175.900 0.280 0.000 0.976 38 Y CA -1.360 56.941 58.100 0.334 0.000 1.040 38 Y CB 1.787 40.318 38.460 0.119 0.000 1.228 38 Y HN -0.013 nan 8.280 nan 0.000 0.451 39 V N 4.227 124.265 119.914 0.207 0.000 2.540 39 V HA 0.473 4.608 4.120 0.024 0.000 0.302 39 V C -1.035 174.991 176.094 -0.114 0.000 1.035 39 V CA -1.031 61.294 62.300 0.042 0.000 0.873 39 V CB 1.392 33.074 31.823 -0.235 0.000 0.992 39 V HN 0.534 nan 8.190 nan 0.000 0.428 40 F N 4.820 124.910 119.950 0.234 0.000 2.495 40 F HA 0.725 5.267 4.527 0.024 0.000 0.327 40 F C 0.385 176.317 175.800 0.220 0.000 1.103 40 F CA -0.377 57.728 58.000 0.175 0.000 0.949 40 F CB 1.543 40.628 39.000 0.142 0.000 1.142 40 F HN 0.693 nan 8.300 nan 0.000 0.457 41 H N -1.215 118.017 119.070 0.270 0.000 2.960 41 H HA 0.372 4.942 4.556 0.023 0.000 0.323 41 H C -1.193 174.271 175.328 0.227 0.000 1.326 41 H CA -1.098 55.079 56.048 0.216 0.000 1.124 41 H CB 0.698 30.550 29.762 0.150 0.000 1.853 41 H HN 0.388 nan 8.280 nan 0.000 0.536 42 T N 0.653 115.424 114.554 0.361 0.000 2.934 42 T HA 0.461 4.825 4.350 0.024 0.000 0.306 42 T C 0.631 175.478 174.700 0.244 0.000 1.042 42 T CA 1.455 63.734 62.100 0.298 0.000 1.145 42 T CB 0.199 69.213 68.868 0.243 0.000 0.982 42 T HN 0.900 nan 8.240 nan 0.000 0.544 43 G N 1.428 110.316 108.800 0.145 0.000 2.359 43 G HA2 0.282 4.256 3.960 0.024 0.000 0.293 43 G HA3 0.282 4.256 3.960 0.024 0.000 0.293 43 G C -0.814 174.147 174.900 0.101 0.000 1.300 43 G CA -1.098 44.016 45.100 0.023 0.000 0.888 43 G HN 0.609 nan 8.290 nan 0.000 0.541 44 S N 0.339 116.083 115.700 0.073 0.000 2.737 44 S HA 0.362 4.846 4.470 0.024 0.000 0.315 44 S C 1.653 176.067 174.600 -0.310 0.000 1.236 44 S CA 1.659 59.768 58.200 -0.152 0.000 1.093 44 S CB 0.321 63.213 63.200 -0.513 0.000 0.832 44 S HN 2.490 nan 8.310 nan 0.000 0.507 45 G N 3.555 112.253 108.800 -0.169 0.000 2.269 45 G HA2 -0.319 3.656 3.960 0.024 0.000 0.277 45 G HA3 -0.319 3.656 3.960 0.024 0.000 0.277 45 G C 0.292 175.146 174.900 -0.077 0.000 1.008 45 G CA 0.216 45.263 45.100 -0.087 0.000 0.774 45 G HN 1.052 nan 8.290 nan 0.000 0.511 46 I N -2.111 118.428 120.570 -0.051 0.000 7.870 46 I HA -0.178 4.006 4.170 0.024 0.000 0.126 46 I C 0.175 176.294 176.117 0.004 0.000 1.847 46 I CA 0.113 61.388 61.300 -0.042 0.000 2.037 46 I CB -0.522 37.384 38.000 -0.156 0.000 3.728 46 I HN 0.264 nan 8.210 nan 0.000 0.169 47 Q N 6.227 125.957 119.800 -0.117 0.000 2.299 47 Q HA 0.671 5.026 4.340 0.024 0.000 0.246 47 Q C -0.164 175.741 176.000 -0.158 0.000 0.935 47 Q CA -0.170 55.544 55.803 -0.148 0.000 0.887 47 Q CB 2.074 30.525 28.738 -0.478 0.000 1.223 47 Q HN 0.507 nan 8.270 nan 0.000 0.439 48 I N 1.188 121.748 120.570 -0.016 0.000 2.608 48 I HA 0.445 4.629 4.170 0.024 0.000 0.295 48 I C -0.220 175.931 176.117 0.058 0.000 1.049 48 I CA -0.761 60.489 61.300 -0.083 0.000 1.063 48 I CB 1.998 39.949 38.000 -0.081 0.000 1.248 48 I HN 0.235 nan 8.210 nan 0.000 0.424 49 K N 2.517 122.974 120.400 0.094 0.000 2.435 49 K HA 0.698 5.033 4.320 0.024 0.000 0.251 49 K C -1.014 175.797 176.600 0.352 0.000 0.954 49 K CA -0.764 55.680 56.287 0.261 0.000 0.820 49 K CB 2.850 35.551 32.500 0.335 0.000 1.292 49 K HN 0.555 nan 8.250 nan 0.000 0.436 50 T N -0.352 114.376 114.554 0.291 0.000 2.906 50 T HA 0.547 4.911 4.350 0.024 0.000 0.295 50 T C -1.573 172.993 174.700 -0.224 0.000 1.075 50 T CA -0.473 61.639 62.100 0.020 0.000 1.005 50 T CB 1.666 70.434 68.868 -0.167 0.000 1.136 50 T HN 0.490 nan 8.240 nan 0.000 0.498 51 S N 1.118 116.492 115.700 -0.543 0.000 2.537 51 S HA 0.448 4.932 4.470 0.024 0.000 0.270 51 S C 0.105 174.487 174.600 -0.364 0.000 1.142 51 S CA -0.552 57.210 58.200 -0.729 0.000 0.870 51 S CB 1.843 63.982 63.200 -1.768 0.000 1.112 51 S HN 0.711 nan 8.310 nan 0.000 0.466 52 E N 1.667 121.697 120.200 -0.284 0.000 2.190 52 E HA 0.015 4.379 4.350 0.024 0.000 0.191 52 E C 0.523 177.089 176.600 -0.056 0.000 0.978 52 E CA 1.258 57.592 56.400 -0.110 0.000 0.839 52 E CB 0.105 29.727 29.700 -0.129 0.000 0.787 52 E HN 0.840 nan 8.360 nan 0.000 0.473 53 D N -2.256 117.976 120.400 -0.281 0.000 2.479 53 D HA 0.158 4.813 4.640 0.024 0.000 0.221 53 D C 1.322 177.135 176.300 -0.813 0.000 1.104 53 D CA 0.782 54.574 54.000 -0.346 0.000 0.849 53 D CB 0.442 41.100 40.800 -0.237 0.000 1.072 53 D HN 0.128 nan 8.370 nan 0.000 0.502 54 G N -0.163 108.009 108.800 -1.046 0.000 2.194 54 G HA2 -0.305 3.669 3.960 0.024 0.000 0.236 54 G HA3 -0.305 3.669 3.960 0.024 0.000 0.236 54 G C 0.962 175.636 174.900 -0.377 0.000 0.987 54 G CA 0.374 44.865 45.100 -1.014 0.000 0.635 54 G HN 0.312 nan 8.290 nan 0.000 0.520 55 V N 0.241 119.895 119.914 -0.433 0.000 2.521 55 V HA 0.242 4.376 4.120 0.024 0.000 0.239 55 V C 1.134 177.071 176.094 -0.262 0.000 1.053 55 V CA 1.481 63.640 62.300 -0.235 0.000 1.073 55 V CB -0.208 31.459 31.823 -0.260 0.000 0.746 55 V HN 0.452 nan 8.190 nan 0.000 0.476 56 H N -1.120 117.752 119.070 -0.330 0.000 2.652 56 H HA 0.368 4.938 4.556 0.024 0.000 0.298 56 H C -1.138 173.941 175.328 -0.415 0.000 1.076 56 H CA -0.620 55.292 56.048 -0.227 0.000 1.360 56 H CB 0.069 29.725 29.762 -0.178 0.000 1.421 56 H HN 0.310 nan 8.280 nan 0.000 0.464 57 W N 1.940 123.268 121.300 0.047 0.000 2.551 57 W HA 0.473 5.148 4.660 0.025 0.000 0.330 57 W C -0.199 176.348 176.519 0.047 0.000 1.063 57 W CA -0.612 56.754 57.345 0.035 0.000 1.222 57 W CB 1.337 30.811 29.460 0.024 0.000 1.349 57 W HN 0.493 nan 8.180 nan 0.000 0.536 58 E N 1.901 122.250 120.200 0.248 0.000 2.314 58 E HA 0.218 4.583 4.350 0.024 0.000 0.272 58 E C -0.760 175.945 176.600 0.176 0.000 0.884 58 E CA -1.136 55.362 56.400 0.164 0.000 0.753 58 E CB 1.643 31.384 29.700 0.069 0.000 1.213 58 E HN 0.299 nan 8.360 nan 0.000 0.432 59 N N 2.219 121.010 118.700 0.151 0.000 2.458 59 N HA 0.020 4.774 4.740 0.024 0.000 0.258 59 N C -0.199 175.357 175.510 0.077 0.000 1.219 59 N CA 0.619 53.752 53.050 0.138 0.000 0.902 59 N CB 0.702 39.265 38.487 0.126 0.000 1.076 59 N HN 0.528 nan 8.380 nan 0.000 0.455 60 M N 1.846 121.487 119.600 0.069 0.000 3.101 60 M HA 0.179 4.673 4.480 0.024 0.000 0.307 60 M C 0.400 176.676 176.300 -0.040 0.000 1.315 60 M CA -0.165 55.146 55.300 0.018 0.000 0.734 60 M CB -0.349 32.291 32.600 0.068 0.000 1.392 60 M HN 0.779 nan 8.290 nan 0.000 0.496 61 G N 1.835 110.555 108.800 -0.133 0.000 2.539 61 G HA2 -0.293 3.682 3.960 0.024 0.000 0.256 61 G HA3 -0.293 3.682 3.960 0.024 0.000 0.256 61 G C -1.211 173.628 174.900 -0.101 0.000 1.233 61 G CA 0.260 45.127 45.100 -0.389 0.000 0.936 61 G HN 0.829 nan 8.290 nan 0.000 0.571 62 W N -3.119 118.209 121.300 0.048 0.000 3.075 62 W HA 0.724 5.399 4.660 0.025 0.000 0.334 62 W C 0.600 177.102 176.519 -0.027 0.000 1.243 62 W CA -0.387 56.954 57.345 -0.007 0.000 1.170 62 W CB 0.340 29.788 29.460 -0.020 0.000 1.452 62 W HN 0.578 nan 8.180 nan 0.000 0.572 63 V N 0.598 120.537 119.914 0.043 0.000 2.237 63 V HA -0.132 4.002 4.120 0.024 0.000 0.245 63 V C 0.238 176.214 176.094 -0.197 0.000 1.046 63 V CA 1.323 63.349 62.300 -0.456 0.000 1.007 63 V CB -0.822 30.337 31.823 -1.107 0.000 0.638 63 V HN 0.366 nan 8.190 nan 0.000 0.445 64 F N -0.672 119.333 119.950 0.091 0.000 2.480 64 F HA 0.463 5.004 4.527 0.023 0.000 0.329 64 F C -1.653 174.291 175.800 0.241 0.000 1.091 64 F CA -2.945 55.121 58.000 0.111 0.000 0.972 64 F CB 0.866 39.838 39.000 -0.047 0.000 1.150 64 F HN -0.080 nan 8.300 nan 0.000 0.467 65 P HA -0.024 nan 4.420 nan 0.000 0.219 65 P C -0.217 177.169 177.300 0.145 0.000 1.150 65 P CA 1.144 64.487 63.100 0.405 0.000 0.814 65 P CB 0.347 32.213 31.700 0.278 0.000 0.787 66 S N -2.727 113.003 115.700 0.049 0.000 2.790 66 S HA 0.457 4.941 4.470 0.024 0.000 0.292 66 S C -1.128 173.357 174.600 -0.191 0.000 1.197 66 S CA -0.990 57.157 58.200 -0.089 0.000 0.851 66 S CB 0.441 63.577 63.200 -0.106 0.000 1.217 66 S HN -0.172 nan 8.310 nan 0.000 0.526 67 L N 1.723 122.766 121.223 -0.300 0.000 2.276 67 L HA 0.491 4.846 4.340 0.024 0.000 0.286 67 L C -2.437 173.841 176.870 -0.986 0.000 1.061 67 L CA -1.967 52.510 54.840 -0.605 0.000 0.807 67 L CB 0.490 42.301 42.059 -0.413 0.000 1.177 67 L HN 0.450 nan 8.230 nan 0.000 0.429 68 P HA -0.018 nan 4.420 nan 0.000 0.266 68 P C 0.040 176.631 177.300 -1.182 0.000 1.195 68 P CA -0.084 62.276 63.100 -1.234 0.000 0.768 68 P CB 0.614 31.508 31.700 -1.344 0.000 0.838 69 D N 1.791 121.843 120.400 -0.581 0.000 2.178 69 D HA -0.141 4.514 4.640 0.024 0.000 0.201 69 D C 1.712 177.908 176.300 -0.172 0.000 0.980 69 D CA 1.071 54.878 54.000 -0.322 0.000 0.842 69 D CB -0.284 40.435 40.800 -0.135 0.000 0.948 69 D HN 0.634 nan 8.370 nan 0.000 0.472 70 W N 0.509 121.800 121.300 -0.015 0.000 2.538 70 W HA -0.117 4.554 4.660 0.018 0.000 0.254 70 W C 1.349 178.066 176.519 0.329 0.000 1.249 70 W CA 0.089 57.513 57.345 0.132 0.000 1.253 70 W CB -1.433 28.137 29.460 0.183 0.000 1.130 70 W HN 0.116 nan 8.180 nan 0.000 0.618 71 Y N 1.992 122.163 120.300 -0.215 0.000 2.165 71 Y HA -0.217 4.347 4.550 0.024 0.000 0.286 71 Y C 2.517 178.466 175.900 0.083 0.000 1.155 71 Y CA 1.385 59.431 58.100 -0.090 0.000 1.164 71 Y CB -0.436 37.833 38.460 -0.319 0.000 0.978 71 Y HN -0.065 nan 8.280 nan 0.000 0.513 72 K N 0.017 120.512 120.400 0.159 0.000 2.360 72 K HA -0.240 4.095 4.320 0.024 0.000 0.201 72 K C 1.855 178.466 176.600 0.019 0.000 1.046 72 K CA 1.168 57.495 56.287 0.067 0.000 0.940 72 K CB -0.175 32.331 32.500 0.009 0.000 0.748 72 K HN 0.188 nan 8.250 nan 0.000 0.465 73 Q N -0.414 119.376 119.800 -0.017 0.000 2.297 73 Q HA -0.074 4.280 4.340 0.024 0.000 0.204 73 Q C 0.644 176.380 176.000 -0.440 0.000 0.962 73 Q CA 1.479 57.111 55.803 -0.283 0.000 0.879 73 Q CB 0.201 28.655 28.738 -0.473 0.000 0.947 73 Q HN 0.480 nan 8.270 nan 0.000 0.462 74 Y N -2.616 117.712 120.300 0.047 0.000 2.535 74 Y HA 0.353 4.915 4.550 0.019 0.000 0.264 74 Y C -0.057 175.844 175.900 0.001 0.000 1.087 74 Y CA -0.444 57.664 58.100 0.013 0.000 1.285 74 Y CB 1.287 39.765 38.460 0.030 0.000 1.200 74 Y HN -0.262 nan 8.280 nan 0.000 0.514 75 V N 1.207 121.208 119.914 0.146 0.000 2.623 75 V HA 0.376 4.511 4.120 0.024 0.000 0.304 75 V C -2.555 173.563 176.094 0.041 0.000 1.054 75 V CA -2.594 59.744 62.300 0.064 0.000 0.882 75 V CB 1.749 33.581 31.823 0.014 0.000 1.002 75 V HN -0.168 nan 8.190 nan 0.000 0.424 76 P HA 0.022 nan 4.420 nan 0.000 0.266 76 P C 0.039 177.349 177.300 0.017 0.000 1.186 76 P CA 0.085 63.197 63.100 0.019 0.000 0.767 76 P CB 0.322 32.035 31.700 0.022 0.000 0.820 77 E N 2.012 122.217 120.200 0.008 0.000 3.025 77 E HA -0.168 4.196 4.350 0.024 0.000 0.248 77 E C -0.211 176.390 176.600 0.002 0.000 0.938 77 E CA 0.978 57.378 56.400 -0.001 0.000 0.958 77 E CB -0.072 29.623 29.700 -0.008 0.000 0.898 77 E HN 0.261 nan 8.360 nan 0.000 0.537 78 K N 3.558 123.956 120.400 -0.003 0.000 2.264 78 K HA 0.017 4.351 4.320 0.024 0.000 0.277 78 K C 0.667 177.249 176.600 -0.030 0.000 1.067 78 K CA -0.323 55.961 56.287 -0.005 0.000 0.900 78 K CB 0.748 33.245 32.500 -0.004 0.000 1.124 78 K HN 0.502 nan 8.250 nan 0.000 0.469 79 D N 2.200 122.585 120.400 -0.025 0.000 2.378 79 D HA -0.125 4.529 4.640 0.024 0.000 0.222 79 D C -0.515 175.732 176.300 -0.088 0.000 0.980 79 D CA 0.680 54.653 54.000 -0.046 0.000 0.907 79 D CB 0.364 41.148 40.800 -0.027 0.000 0.899 79 D HN 0.417 nan 8.370 nan 0.000 0.527 80 E N 0.992 121.139 120.200 -0.089 0.000 2.277 80 E HA 0.207 4.572 4.350 0.024 0.000 0.274 80 E C 0.344 176.821 176.600 -0.205 0.000 1.022 80 E CA -0.443 55.841 56.400 -0.193 0.000 0.853 80 E CB 0.947 30.608 29.700 -0.064 0.000 1.086 80 E HN 0.127 nan 8.360 nan 0.000 0.397 81 D N 0.661 120.846 120.400 -0.359 0.000 2.571 81 D HA 0.004 4.658 4.640 0.024 0.000 0.239 81 D C -0.565 175.662 176.300 -0.122 0.000 1.267 81 D CA -0.306 53.566 54.000 -0.214 0.000 0.823 81 D CB -0.278 40.379 40.800 -0.238 0.000 1.056 81 D HN 0.455 nan 8.370 nan 0.000 0.494 82 H N 0.606 119.704 119.070 0.046 0.000 2.646 82 H HA 0.413 4.983 4.556 0.023 0.000 0.325 82 H C -0.016 175.420 175.328 0.179 0.000 1.075 82 H CA -0.412 55.715 56.048 0.132 0.000 1.421 82 H CB 1.765 31.684 29.762 0.261 0.000 1.461 82 H HN -0.071 nan 8.280 nan 0.000 0.525 83 L N 3.312 124.730 121.223 0.325 0.000 2.325 83 L HA 0.301 4.655 4.340 0.024 0.000 0.278 83 L C -0.755 176.423 176.870 0.514 0.000 1.023 83 L CA -0.899 54.097 54.840 0.261 0.000 0.811 83 L CB 1.116 43.245 42.059 0.118 0.000 1.249 83 L HN 0.504 nan 8.230 nan 0.000 0.431 84 W N 0.660 122.097 121.300 0.229 0.000 2.578 84 W HA 0.570 5.245 4.660 0.025 0.000 0.346 84 W C 0.343 177.019 176.519 0.262 0.000 1.075 84 W CA -1.746 55.739 57.345 0.233 0.000 1.233 84 W CB 0.980 30.589 29.460 0.249 0.000 1.358 84 W HN 0.673 nan 8.180 nan 0.000 0.574 85 A N 2.880 125.973 122.820 0.456 0.000 1.897 85 A HA -0.158 4.176 4.320 0.024 0.000 0.251 85 A C -2.048 175.782 177.584 0.411 0.000 1.288 85 A CA 0.043 52.286 52.037 0.342 0.000 0.747 85 A CB -1.737 17.523 19.000 0.434 0.000 1.182 85 A HN 0.247 nan 8.150 nan 0.000 0.292 86 P HA 0.473 nan 4.420 nan 0.000 0.274 86 P C -0.465 177.068 177.300 0.388 0.000 1.246 86 P CA 0.029 63.349 63.100 0.367 0.000 0.795 86 P CB 1.114 32.983 31.700 0.282 0.000 1.006 87 D N 0.294 120.924 120.400 0.384 0.000 2.964 87 D HA 0.532 5.186 4.640 0.024 0.000 0.234 87 D C -1.629 174.927 176.300 0.427 0.000 1.223 87 D CA -0.532 53.722 54.000 0.425 0.000 0.889 87 D CB 1.107 42.135 40.800 0.380 0.000 1.609 87 D HN 0.131 nan 8.370 nan 0.000 0.523 88 I N 4.007 124.852 120.570 0.457 0.000 2.569 88 I HA 0.681 4.865 4.170 0.024 0.000 0.296 88 I C -1.123 175.408 176.117 0.690 0.000 1.028 88 I CA -0.389 61.185 61.300 0.456 0.000 1.082 88 I CB 1.122 39.269 38.000 0.246 0.000 1.264 88 I HN 0.764 nan 8.210 nan 0.000 0.429 89 C N 4.267 124.000 119.300 0.723 0.000 3.173 89 C HA 0.698 5.172 4.460 0.024 0.000 0.310 89 C C -1.291 174.132 174.990 0.721 0.000 1.306 89 C CA -1.084 58.412 59.018 0.796 0.000 1.426 89 C CB 0.988 29.150 27.740 0.703 0.000 1.800 89 C HN 0.768 nan 8.230 nan 0.000 0.470 90 F N 2.676 122.861 119.950 0.391 0.000 2.449 90 F HA 0.743 5.284 4.527 0.023 0.000 0.342 90 F C -1.219 174.750 175.800 0.282 0.000 1.127 90 F CA -0.878 57.188 58.000 0.109 0.000 0.975 90 F CB 1.227 40.151 39.000 -0.127 0.000 1.146 90 F HN 0.861 nan 8.300 nan 0.000 0.444 91 Y N 5.722 125.870 120.300 -0.253 0.000 2.401 91 Y HA 0.295 4.859 4.550 0.024 0.000 0.330 91 Y C -0.231 175.519 175.900 -0.251 0.000 1.071 91 Y CA -1.543 56.422 58.100 -0.225 0.000 1.049 91 Y CB 0.955 39.437 38.460 0.036 0.000 1.239 91 Y HN 0.703 nan 8.280 nan 0.000 0.437 92 N N 3.954 122.187 118.700 -0.779 0.000 2.714 92 N HA -0.163 4.591 4.740 0.024 0.000 0.253 92 N C 0.836 176.089 175.510 -0.428 0.000 1.024 92 N CA 1.856 54.541 53.050 -0.607 0.000 0.726 92 N CB -0.969 37.165 38.487 -0.587 0.000 0.908 92 N HN 1.410 nan 8.380 nan 0.000 0.542 93 G N -1.375 107.055 108.800 -0.616 0.000 2.180 93 G HA2 -0.313 3.661 3.960 0.024 0.000 0.263 93 G HA3 -0.313 3.661 3.960 0.024 0.000 0.263 93 G C 0.164 174.988 174.900 -0.128 0.000 0.989 93 G CA 0.798 45.722 45.100 -0.294 0.000 0.692 93 G HN 0.588 nan 8.290 nan 0.000 0.526 94 I N -0.901 119.513 120.570 -0.261 0.000 2.608 94 I HA 0.469 4.653 4.170 0.024 0.000 0.295 94 I C -0.495 175.551 176.117 -0.118 0.000 1.049 94 I CA -1.373 59.838 61.300 -0.148 0.000 1.063 94 I CB 1.758 39.605 38.000 -0.255 0.000 1.248 94 I HN -0.029 nan 8.210 nan 0.000 0.424 95 Y N 4.560 124.872 120.300 0.020 0.000 2.341 95 Y HA 0.376 4.940 4.550 0.023 0.000 0.340 95 Y C -0.764 175.134 175.900 -0.004 0.000 0.997 95 Y CA -0.253 57.954 58.100 0.179 0.000 1.149 95 Y CB 0.759 39.287 38.460 0.112 0.000 1.171 95 Y HN 0.290 nan 8.280 nan 0.000 0.494 96 Y N 4.030 124.569 120.300 0.399 0.000 2.342 96 Y HA 0.347 4.911 4.550 0.023 0.000 0.338 96 Y C -0.378 175.697 175.900 0.291 0.000 0.965 96 Y CA -0.904 57.364 58.100 0.279 0.000 1.159 96 Y CB 1.071 39.697 38.460 0.276 0.000 1.157 96 Y HN 0.372 nan 8.280 nan 0.000 0.486 97 L N 6.155 127.541 121.223 0.272 0.000 2.295 97 L HA 0.443 4.797 4.340 0.024 0.000 0.281 97 L C -1.571 175.381 176.870 0.138 0.000 1.018 97 L CA -0.715 54.219 54.840 0.157 0.000 0.841 97 L CB -0.013 41.949 42.059 -0.162 0.000 1.218 97 L HN 0.595 nan 8.230 nan 0.000 0.424 98 Y N 5.308 125.757 120.300 0.248 0.000 2.335 98 Y HA 0.526 5.089 4.550 0.022 0.000 0.323 98 Y C 0.078 176.131 175.900 0.255 0.000 1.224 98 Y CA -0.099 58.111 58.100 0.184 0.000 1.241 98 Y CB 1.286 39.816 38.460 0.116 0.000 1.235 98 Y HN 0.566 nan 8.280 nan 0.000 0.492 99 Y N -2.651 117.806 120.300 0.263 0.000 2.725 99 Y HA 0.802 5.367 4.550 0.024 0.000 0.333 99 Y C -1.323 174.676 175.900 0.165 0.000 1.242 99 Y CA -1.701 56.526 58.100 0.212 0.000 1.059 99 Y CB 0.824 39.376 38.460 0.152 0.000 1.306 99 Y HN 0.362 nan 8.280 nan 0.000 0.454 100 S N 0.638 116.522 115.700 0.306 0.000 2.532 100 S HA 0.784 5.268 4.470 0.024 0.000 0.301 100 S C -1.341 173.234 174.600 -0.042 0.000 1.083 100 S CA -0.835 57.421 58.200 0.094 0.000 1.025 100 S CB 1.920 65.248 63.200 0.214 0.000 1.056 100 S HN 0.593 nan 8.310 nan 0.000 0.494 101 V N 1.806 121.558 119.914 -0.270 0.000 2.483 101 V HA 0.855 4.989 4.120 0.024 0.000 0.297 101 V C -0.038 175.777 176.094 -0.466 0.000 1.027 101 V CA -0.233 61.799 62.300 -0.447 0.000 0.855 101 V CB 1.228 32.654 31.823 -0.662 0.000 0.995 101 V HN 0.928 nan 8.190 nan 0.000 0.424 102 S N 3.182 118.476 115.700 -0.677 0.000 2.694 102 S HA 0.777 5.261 4.470 0.024 0.000 0.273 102 S C -0.906 173.413 174.600 -0.467 0.000 1.180 102 S CA 0.126 57.995 58.200 -0.552 0.000 0.864 102 S CB 2.256 65.099 63.200 -0.595 0.000 1.198 102 S HN 1.048 nan 8.310 nan 0.000 0.499 103 T N 0.436 114.904 114.554 -0.143 0.000 2.879 103 T HA 0.618 4.982 4.350 0.024 0.000 0.290 103 T C -0.664 174.290 174.700 0.424 0.000 0.993 103 T CA -0.427 61.764 62.100 0.151 0.000 0.975 103 T CB 0.757 69.696 68.868 0.119 0.000 0.981 103 T HN 0.518 nan 8.240 nan 0.000 0.439 104 F N 3.093 123.346 119.950 0.506 0.000 2.604 104 F HA 0.339 4.883 4.527 0.028 0.000 0.393 104 F C 1.594 177.548 175.800 0.257 0.000 1.043 104 F CA 1.521 59.792 58.000 0.452 0.000 1.227 104 F CB -0.419 38.747 39.000 0.276 0.000 1.016 104 F HN 1.221 nan 8.300 nan 0.000 0.556 105 G N 3.331 111.980 108.800 -0.252 0.000 2.199 105 G HA2 -0.234 3.740 3.960 0.024 0.000 0.254 105 G HA3 -0.234 3.740 3.960 0.024 0.000 0.254 105 G C 0.196 175.174 174.900 0.129 0.000 0.982 105 G CA 0.235 45.200 45.100 -0.225 0.000 0.632 105 G HN 0.576 nan 8.290 nan 0.000 0.529 106 K N 0.285 120.812 120.400 0.212 0.000 2.281 106 K HA 0.512 4.847 4.320 0.024 0.000 0.242 106 K C 0.347 176.968 176.600 0.036 0.000 0.971 106 K CA -0.554 55.859 56.287 0.210 0.000 0.834 106 K CB 1.244 33.811 32.500 0.111 0.000 1.181 106 K HN 0.272 nan 8.250 nan 0.000 0.435 107 N N -0.892 117.649 118.700 -0.265 0.000 2.328 107 N HA -0.032 4.723 4.740 0.024 0.000 0.247 107 N C -0.660 174.647 175.510 -0.339 0.000 1.165 107 N CA -0.338 52.318 53.050 -0.657 0.000 0.873 107 N CB 0.071 37.514 38.487 -1.741 0.000 1.125 107 N HN 0.425 nan 8.380 nan 0.000 0.513 108 T N -1.124 113.342 114.554 -0.148 0.000 3.162 108 T HA 0.537 4.901 4.350 0.024 0.000 0.316 108 T C -0.240 174.433 174.700 -0.044 0.000 1.182 108 T CA -0.430 61.635 62.100 -0.057 0.000 1.015 108 T CB -0.023 68.842 68.868 -0.005 0.000 1.089 108 T HN 0.066 nan 8.240 nan 0.000 0.646 109 S N 1.557 117.226 115.700 -0.052 0.000 2.661 109 S HA 0.864 5.348 4.470 0.024 0.000 0.285 109 S C -1.024 173.538 174.600 -0.064 0.000 1.138 109 S CA -0.916 57.239 58.200 -0.075 0.000 0.855 109 S CB 2.126 65.271 63.200 -0.091 0.000 1.136 109 S HN 0.818 nan 8.310 nan 0.000 0.484 110 V N 1.428 121.247 119.914 -0.158 0.000 2.969 110 V HA 0.552 4.686 4.120 0.024 0.000 0.304 110 V C -1.956 173.982 176.094 -0.261 0.000 1.192 110 V CA -0.671 61.471 62.300 -0.264 0.000 0.962 110 V CB 1.610 33.119 31.823 -0.524 0.000 1.045 110 V HN 0.883 nan 8.190 nan 0.000 0.428 111 I N 5.873 126.272 120.570 -0.285 0.000 2.336 111 I HA 0.661 4.845 4.170 0.024 0.000 0.292 111 I C 0.873 176.795 176.117 -0.325 0.000 0.991 111 I CA 0.064 61.197 61.300 -0.280 0.000 1.227 111 I CB 1.608 39.460 38.000 -0.245 0.000 1.366 111 I HN 0.780 nan 8.210 nan 0.000 0.466 112 G N 5.821 114.268 108.800 -0.588 0.000 2.552 112 G HA2 0.687 4.661 3.960 0.024 0.000 0.324 112 G HA3 0.687 4.661 3.960 0.024 0.000 0.324 112 G C -1.568 173.047 174.900 -0.476 0.000 1.217 112 G CA -0.453 44.358 45.100 -0.482 0.000 0.989 112 G HN 0.398 nan 8.290 nan 0.000 0.490 113 L N 0.172 121.356 121.223 -0.065 0.000 2.409 113 L HA 0.832 5.186 4.340 0.024 0.000 0.272 113 L C -0.203 176.848 176.870 0.303 0.000 0.980 113 L CA -0.773 54.042 54.840 -0.042 0.000 0.826 113 L CB 1.602 43.535 42.059 -0.211 0.000 1.268 113 L HN 0.834 nan 8.230 nan 0.000 0.407 114 A N 2.577 125.602 122.820 0.341 0.000 2.365 114 A HA 0.895 5.229 4.320 0.024 0.000 0.318 114 A C -0.442 177.359 177.584 0.362 0.000 1.091 114 A CA 0.033 52.333 52.037 0.438 0.000 0.763 114 A CB 1.380 20.555 19.000 0.291 0.000 1.248 114 A HN 0.823 nan 8.150 nan 0.000 0.442 115 T N -0.222 114.508 114.554 0.293 0.000 2.916 115 T HA 0.772 5.136 4.350 0.024 0.000 0.292 115 T C -0.812 173.788 174.700 -0.167 0.000 1.055 115 T CA -0.853 61.264 62.100 0.029 0.000 1.009 115 T CB 1.842 70.593 68.868 -0.196 0.000 1.118 115 T HN 0.648 nan 8.240 nan 0.000 0.497 116 N N -0.152 118.298 118.700 -0.416 0.000 2.484 116 N HA 0.218 4.972 4.740 0.024 0.000 0.269 116 N C 0.315 175.656 175.510 -0.282 0.000 1.237 116 N CA -0.575 52.078 53.050 -0.662 0.000 0.838 116 N CB 2.427 39.916 38.487 -1.664 0.000 1.593 116 N HN 0.777 nan 8.380 nan 0.000 0.485 117 Q N -0.258 119.416 119.800 -0.210 0.000 2.311 117 Q HA 0.077 4.431 4.340 0.024 0.000 0.203 117 Q C 0.132 176.222 176.000 0.151 0.000 0.954 117 Q CA 0.775 56.575 55.803 -0.005 0.000 0.885 117 Q CB 0.403 29.122 28.738 -0.030 0.000 0.963 117 Q HN 0.594 nan 8.270 nan 0.000 0.471 118 T N -1.426 113.107 114.554 -0.036 0.000 2.802 118 T HA 0.395 4.759 4.350 0.024 0.000 0.311 118 T C -0.364 174.104 174.700 -0.386 0.000 1.405 118 T CA -0.661 61.383 62.100 -0.094 0.000 1.016 118 T CB 1.032 69.904 68.868 0.008 0.000 1.352 118 T HN 0.044 nan 8.240 nan 0.000 0.498 119 L N 0.799 121.679 121.223 -0.572 0.000 2.554 119 L HA 0.360 4.714 4.340 0.024 0.000 0.225 119 L C 0.564 177.230 176.870 -0.340 0.000 1.104 119 L CA 0.068 54.582 54.840 -0.543 0.000 0.866 119 L CB 0.221 41.612 42.059 -1.114 0.000 1.047 119 L HN 0.552 nan 8.230 nan 0.000 0.468 120 D N 1.103 121.412 120.400 -0.152 0.000 2.347 120 D HA 0.142 4.796 4.640 0.024 0.000 0.235 120 D C -1.780 174.330 176.300 -0.316 0.000 1.149 120 D CA -1.993 51.957 54.000 -0.083 0.000 0.850 120 D CB 1.883 42.697 40.800 0.024 0.000 1.061 120 D HN -0.108 nan 8.370 nan 0.000 0.487 121 P HA -0.026 nan 4.420 nan 0.000 0.225 121 P C 0.995 178.099 177.300 -0.328 0.000 1.148 121 P CA 0.740 63.262 63.100 -0.963 0.000 0.779 121 P CB 0.303 31.512 31.700 -0.817 0.000 0.780 122 R N -0.971 119.417 120.500 -0.187 0.000 2.189 122 R HA -0.018 4.336 4.340 0.024 0.000 0.218 122 R C 0.875 177.147 176.300 -0.046 0.000 1.074 122 R CA 0.510 56.557 56.100 -0.088 0.000 0.991 122 R CB -0.533 29.732 30.300 -0.058 0.000 0.883 122 R HN 0.231 nan 8.270 nan 0.000 0.457 123 D N 0.513 120.893 120.400 -0.034 0.000 2.308 123 D HA 0.065 4.719 4.640 0.024 0.000 0.251 123 D C -1.811 174.512 176.300 0.038 0.000 1.127 123 D CA -2.362 51.644 54.000 0.010 0.000 0.876 123 D CB 1.686 42.501 40.800 0.025 0.000 1.176 123 D HN -0.182 nan 8.370 nan 0.000 0.446 124 P HA -0.059 nan 4.420 nan 0.000 0.223 124 P C 0.378 177.705 177.300 0.045 0.000 1.144 124 P CA 0.721 63.843 63.100 0.037 0.000 0.783 124 P CB 0.358 32.071 31.700 0.022 0.000 0.771 125 D N -2.481 117.944 120.400 0.041 0.000 2.347 125 D HA -0.084 4.570 4.640 0.024 0.000 0.215 125 D C 0.443 176.741 176.300 -0.003 0.000 0.976 125 D CA 0.240 54.248 54.000 0.015 0.000 0.884 125 D CB -0.436 40.368 40.800 0.007 0.000 0.915 125 D HN 0.244 nan 8.370 nan 0.000 0.526 126 Y N 2.260 122.497 120.300 -0.104 0.000 2.677 126 Y HA 0.040 4.604 4.550 0.024 0.000 0.335 126 Y C 0.071 175.883 175.900 -0.147 0.000 1.162 126 Y CA 0.497 58.495 58.100 -0.170 0.000 1.483 126 Y CB 0.184 38.564 38.460 -0.134 0.000 1.209 126 Y HN -0.199 nan 8.280 nan 0.000 0.528 127 E N 6.273 126.092 120.200 -0.635 0.000 2.522 127 E HA 0.064 4.429 4.350 0.024 0.000 0.315 127 E C -1.990 174.321 176.600 -0.481 0.000 0.917 127 E CA -0.570 55.590 56.400 -0.400 0.000 0.796 127 E CB 0.441 30.066 29.700 -0.125 0.000 1.323 127 E HN 0.741 nan 8.360 nan 0.000 0.397 128 W N 5.328 126.462 121.300 -0.275 0.000 2.485 128 W HA 0.227 4.902 4.660 0.024 0.000 0.315 128 W C 0.472 177.048 176.519 0.095 0.000 1.304 128 W CA -0.475 56.780 57.345 -0.151 0.000 1.345 128 W CB 0.665 29.992 29.460 -0.222 0.000 1.368 128 W HN 0.023 nan 8.180 nan 0.000 0.497 129 K N 2.863 123.433 120.400 0.282 0.000 2.201 129 K HA 0.076 4.411 4.320 0.024 0.000 0.278 129 K C -0.501 176.353 176.600 0.423 0.000 1.027 129 K CA -0.674 55.779 56.287 0.277 0.000 0.909 129 K CB 1.288 33.863 32.500 0.125 0.000 1.062 129 K HN 0.333 nan 8.250 nan 0.000 0.465 130 D N 3.743 124.381 120.400 0.396 0.000 2.374 130 D HA 0.036 4.690 4.640 0.024 0.000 0.240 130 D C 0.203 176.691 176.300 0.314 0.000 1.229 130 D CA -0.170 54.088 54.000 0.429 0.000 0.895 130 D CB 0.535 41.453 40.800 0.197 0.000 1.046 130 D HN 0.149 nan 8.370 nan 0.000 0.498 131 M N 2.750 122.530 119.600 0.299 0.000 2.551 131 M HA 0.283 4.778 4.480 0.024 0.000 0.252 131 M C 1.036 177.357 176.300 0.034 0.000 1.219 131 M CA -0.146 55.241 55.300 0.145 0.000 0.978 131 M CB -0.744 31.926 32.600 0.118 0.000 1.533 131 M HN 0.558 nan 8.290 nan 0.000 0.474 132 G N 2.312 111.132 108.800 0.033 0.000 2.804 132 G HA2 -0.165 3.810 3.960 0.024 0.000 0.230 132 G HA3 -0.165 3.810 3.960 0.024 0.000 0.230 132 G C -2.753 171.744 174.900 -0.673 0.000 1.386 132 G CA -1.102 43.695 45.100 -0.506 0.000 0.875 132 G HN 0.264 nan 8.290 nan 0.000 0.557 133 P HA 0.302 nan 4.420 nan 0.000 0.268 133 P C 0.785 177.853 177.300 -0.387 0.000 1.205 133 P CA 0.110 62.723 63.100 -0.811 0.000 0.771 133 P CB 1.383 32.560 31.700 -0.871 0.000 0.858 134 V N 3.569 123.320 119.914 -0.271 0.000 2.627 134 V HA 0.244 4.378 4.120 0.024 0.000 0.239 134 V C 1.257 177.266 176.094 -0.143 0.000 1.077 134 V CA 0.882 63.098 62.300 -0.140 0.000 1.103 134 V CB -0.095 31.712 31.823 -0.027 0.000 0.802 134 V HN 0.520 nan 8.190 nan 0.000 0.482 135 I N -0.144 120.305 120.570 -0.202 0.000 2.918 135 I HA 0.469 4.654 4.170 0.024 0.000 0.301 135 I C -1.655 174.352 176.117 -0.185 0.000 1.312 135 I CA -0.609 60.579 61.300 -0.185 0.000 1.007 135 I CB 2.245 40.057 38.000 -0.313 0.000 1.281 135 I HN 0.482 nan 8.210 nan 0.000 0.440 136 H N 2.889 121.860 119.070 -0.164 0.000 2.977 136 H HA 0.774 5.340 4.556 0.016 0.000 0.350 136 H C -1.909 173.460 175.328 0.068 0.000 1.238 136 H CA -0.759 55.212 56.048 -0.128 0.000 1.124 136 H CB 1.729 31.380 29.762 -0.185 0.000 1.866 136 H HN 0.500 nan 8.280 nan 0.000 0.550 137 S N 0.316 116.013 115.700 -0.006 0.000 2.548 137 S HA 0.565 5.049 4.470 0.024 0.000 0.286 137 S C -0.265 174.282 174.600 -0.088 0.000 1.098 137 S CA -0.357 57.717 58.200 -0.211 0.000 0.930 137 S CB 2.052 65.031 63.200 -0.369 0.000 1.070 137 S HN 1.062 nan 8.310 nan 0.000 0.480 138 T N -1.632 112.828 114.554 -0.156 0.000 2.940 138 T HA 0.758 5.122 4.350 0.024 0.000 0.288 138 T C 1.325 175.932 174.700 -0.155 0.000 1.045 138 T CA -0.438 61.626 62.100 -0.060 0.000 1.018 138 T CB 1.098 69.980 68.868 0.023 0.000 1.151 138 T HN 1.127 nan 8.240 nan 0.000 0.529 139 A N 0.885 123.657 122.820 -0.080 0.000 2.076 139 A HA -0.029 4.305 4.320 0.024 0.000 0.220 139 A C 2.384 179.948 177.584 -0.035 0.000 1.160 139 A CA 2.083 54.089 52.037 -0.052 0.000 0.653 139 A CB -1.366 17.641 19.000 0.012 0.000 0.801 139 A HN 1.208 nan 8.150 nan 0.000 0.455 140 S N -0.591 115.080 115.700 -0.049 0.000 2.501 140 S HA 0.022 4.506 4.470 0.024 0.000 0.220 140 S C 0.288 174.851 174.600 -0.063 0.000 0.997 140 S CA -0.046 58.140 58.200 -0.024 0.000 0.919 140 S CB -0.180 63.017 63.200 -0.006 0.000 0.778 140 S HN 0.468 nan 8.310 nan 0.000 0.523 141 D N 2.475 122.760 120.400 -0.192 0.000 2.344 141 D HA 0.176 4.830 4.640 0.024 0.000 0.244 141 D C -0.108 176.035 176.300 -0.260 0.000 1.134 141 D CA -0.062 53.745 54.000 -0.322 0.000 0.930 141 D CB 0.535 40.853 40.800 -0.803 0.000 1.175 141 D HN 0.214 nan 8.370 nan 0.000 0.437 142 N N 0.556 119.204 118.700 -0.086 0.000 2.376 142 N HA 0.034 4.788 4.740 0.024 0.000 0.249 142 N C -1.462 174.202 175.510 0.255 0.000 1.140 142 N CA -0.332 52.815 53.050 0.161 0.000 0.870 142 N CB -0.272 38.344 38.487 0.216 0.000 1.124 142 N HN 0.351 nan 8.380 nan 0.000 0.505 143 Y N -2.877 117.449 120.300 0.042 0.000 2.625 143 Y HA 0.625 5.201 4.550 0.044 0.000 0.338 143 Y C -1.206 174.629 175.900 -0.108 0.000 1.123 143 Y CA -1.661 56.489 58.100 0.084 0.000 1.046 143 Y CB 0.577 39.096 38.460 0.097 0.000 1.299 143 Y HN -0.192 nan 8.280 nan 0.000 0.464 144 N N 0.959 119.804 118.700 0.241 0.000 2.407 144 N HA 0.571 5.325 4.740 0.024 0.000 0.277 144 N C -1.201 174.553 175.510 0.406 0.000 0.995 144 N CA -0.443 52.637 53.050 0.051 0.000 0.903 144 N CB 1.876 40.385 38.487 0.037 0.000 1.218 144 N HN 1.012 nan 8.380 nan 0.000 0.487 145 A N 4.871 127.837 122.820 0.244 0.000 3.037 145 A HA 0.422 4.756 4.320 0.024 0.000 0.272 145 A C 0.228 177.840 177.584 0.047 0.000 1.723 145 A CA -0.281 51.809 52.037 0.089 0.000 1.413 145 A CB -1.358 17.587 19.000 -0.092 0.000 1.112 145 A HN 0.698 nan 8.150 nan 0.000 0.606 146 I N -4.375 116.347 120.570 0.254 0.000 3.279 146 I HA 0.635 4.819 4.170 0.024 0.000 0.315 146 I C -1.145 175.218 176.117 0.410 0.000 1.225 146 I CA -1.054 60.423 61.300 0.294 0.000 0.947 146 I CB 1.635 39.885 38.000 0.416 0.000 1.293 146 I HN 0.090 nan 8.210 nan 0.000 0.468 147 D N 0.816 121.487 120.400 0.452 0.000 2.718 147 D HA -0.091 4.564 4.640 0.024 0.000 0.242 147 D C -2.350 174.173 176.300 0.372 0.000 1.123 147 D CA 0.553 54.840 54.000 0.477 0.000 0.690 147 D CB -1.216 39.859 40.800 0.457 0.000 1.059 147 D HN 0.595 nan 8.370 nan 0.000 0.429 148 P HA 0.115 nan 4.420 nan 0.000 0.272 148 P C -0.172 177.218 177.300 0.150 0.000 1.230 148 P CA -0.063 63.154 63.100 0.194 0.000 0.788 148 P CB 1.100 32.867 31.700 0.111 0.000 0.949 149 N N 0.502 119.206 118.700 0.006 0.000 2.600 149 N HA 0.198 4.952 4.740 0.024 0.000 0.272 149 N C -1.950 173.436 175.510 -0.206 0.000 1.095 149 N CA -0.404 52.586 53.050 -0.100 0.000 0.993 149 N CB 1.800 40.179 38.487 -0.180 0.000 1.603 149 N HN 0.001 nan 8.380 nan 0.000 0.526 150 V N 2.528 122.308 119.914 -0.223 0.000 2.532 150 V HA 0.648 4.782 4.120 0.024 0.000 0.295 150 V C -0.183 175.764 176.094 -0.245 0.000 1.041 150 V CA -0.569 61.552 62.300 -0.298 0.000 0.926 150 V CB 1.600 33.216 31.823 -0.346 0.000 0.992 150 V HN 0.475 nan 8.190 nan 0.000 0.457 151 V N 5.028 124.738 119.914 -0.340 0.000 2.851 151 V HA 0.594 4.728 4.120 0.024 0.000 0.307 151 V C -1.723 174.110 176.094 -0.434 0.000 1.129 151 V CA -0.487 61.619 62.300 -0.324 0.000 0.932 151 V CB 2.068 33.892 31.823 0.002 0.000 1.024 151 V HN 0.645 nan 8.190 nan 0.000 0.426 152 F N 4.813 124.282 119.950 -0.801 0.000 2.415 152 F HA 0.529 5.071 4.527 0.025 0.000 0.348 152 F C 0.592 176.439 175.800 0.078 0.000 1.119 152 F CA -0.774 57.026 58.000 -0.333 0.000 1.069 152 F CB 1.204 39.974 39.000 -0.382 0.000 1.124 152 F HN 0.770 nan 8.300 nan 0.000 0.472 153 D N 1.161 121.768 120.400 0.345 0.000 2.393 153 D HA 0.034 4.688 4.640 0.024 0.000 0.246 153 D C 0.826 177.362 176.300 0.392 0.000 1.275 153 D CA -0.252 53.995 54.000 0.412 0.000 0.979 153 D CB 0.422 41.387 40.800 0.275 0.000 1.101 153 D HN 0.619 nan 8.370 nan 0.000 0.505 154 Q N -0.934 119.081 119.800 0.359 0.000 2.181 154 Q HA -0.179 4.175 4.340 0.024 0.000 0.205 154 Q C 1.197 177.312 176.000 0.192 0.000 0.980 154 Q CA 1.453 57.387 55.803 0.219 0.000 0.862 154 Q CB -0.156 28.655 28.738 0.121 0.000 0.905 154 Q HN 0.496 nan 8.270 nan 0.000 0.429 155 E N -0.649 119.668 120.200 0.195 0.000 2.511 155 E HA 0.030 4.394 4.350 0.024 0.000 0.196 155 E C 0.909 177.602 176.600 0.156 0.000 1.066 155 E CA 0.658 57.146 56.400 0.146 0.000 0.871 155 E CB -0.035 29.741 29.700 0.127 0.000 0.863 155 E HN 0.491 nan 8.360 nan 0.000 0.520 156 G N 0.923 109.861 108.800 0.230 0.000 2.159 156 G HA2 -0.364 3.611 3.960 0.024 0.000 0.256 156 G HA3 -0.364 3.611 3.960 0.024 0.000 0.256 156 G C 0.239 175.290 174.900 0.252 0.000 0.977 156 G CA 0.373 45.640 45.100 0.280 0.000 0.652 156 G HN 0.327 nan 8.290 nan 0.000 0.531 157 Q N 1.523 121.410 119.800 0.145 0.000 2.294 157 Q HA 0.562 4.917 4.340 0.024 0.000 0.257 157 Q C -2.168 173.668 176.000 -0.274 0.000 0.955 157 Q CA -2.340 53.417 55.803 -0.075 0.000 0.936 157 Q CB 1.390 30.089 28.738 -0.065 0.000 1.188 157 Q HN 0.307 nan 8.270 nan 0.000 0.420 158 P HA 0.168 nan 4.420 nan 0.000 0.280 158 P C -1.317 175.537 177.300 -0.743 0.000 1.244 158 P CA -0.199 62.225 63.100 -1.126 0.000 0.784 158 P CB 0.490 31.292 31.700 -1.497 0.000 0.913 159 W N 2.586 123.523 121.300 -0.605 0.000 2.936 159 W HA 0.525 5.198 4.660 0.022 0.000 0.338 159 W C -0.801 175.492 176.519 -0.377 0.000 1.121 159 W CA -0.679 56.431 57.345 -0.392 0.000 1.209 159 W CB 1.678 30.960 29.460 -0.297 0.000 1.420 159 W HN 0.135 nan 8.180 nan 0.000 0.516 160 L N 3.281 124.490 121.223 -0.023 0.000 2.325 160 L HA 0.730 5.084 4.340 0.024 0.000 0.281 160 L C -0.074 176.837 176.870 0.068 0.000 1.004 160 L CA -0.288 54.504 54.840 -0.079 0.000 0.823 160 L CB 1.007 42.992 42.059 -0.124 0.000 1.236 160 L HN 0.353 nan 8.230 nan 0.000 0.415 161 S N 4.263 119.979 115.700 0.026 0.000 2.578 161 S HA 0.941 5.425 4.470 0.024 0.000 0.301 161 S C -0.532 174.156 174.600 0.147 0.000 1.091 161 S CA -0.446 57.755 58.200 0.001 0.000 1.032 161 S CB 1.552 64.702 63.200 -0.083 0.000 1.064 161 S HN 0.783 nan 8.310 nan 0.000 0.508 162 F N -1.875 118.060 119.950 -0.024 0.000 3.122 162 F HA 0.868 5.407 4.527 0.019 0.000 0.325 162 F C -0.354 175.491 175.800 0.075 0.000 1.162 162 F CA -0.125 57.896 58.000 0.035 0.000 0.876 162 F CB 0.745 39.764 39.000 0.032 0.000 1.429 162 F HN 1.340 nan 8.300 nan 0.000 0.484 163 G N 0.274 109.301 108.800 0.378 0.000 2.402 163 G HA2 0.517 4.491 3.960 0.024 0.000 0.666 163 G HA3 0.517 4.491 3.960 0.024 0.000 0.666 163 G C -1.561 173.545 174.900 0.344 0.000 1.402 163 G CA -0.374 44.894 45.100 0.280 0.000 0.920 163 G HN 1.865 nan 8.290 nan 0.000 0.651 164 S N 0.631 116.600 115.700 0.448 0.000 2.616 164 S HA 0.738 5.222 4.470 0.024 0.000 0.276 164 S C 0.047 175.132 174.600 0.808 0.000 1.159 164 S CA 0.432 58.981 58.200 0.581 0.000 1.000 164 S CB -0.092 63.518 63.200 0.682 0.000 1.117 164 S HN 2.018 nan 8.310 nan 0.000 0.464 165 F N 2.359 122.526 119.950 0.362 0.000 2.183 165 F HA -0.257 4.283 4.527 0.022 0.000 0.318 165 F C 1.322 177.373 175.800 0.419 0.000 0.129 165 F CA 1.563 59.741 58.000 0.295 0.000 0.912 165 F CB -1.102 38.011 39.000 0.189 0.000 4.135 165 F HN 0.852 nan 8.300 nan 0.000 0.137 166 W N -1.273 120.214 121.300 0.312 0.000 2.034 166 W HA -0.393 4.273 4.660 0.009 0.000 0.277 166 W C 2.010 178.602 176.519 0.121 0.000 1.199 166 W CA 2.135 59.590 57.345 0.184 0.000 1.148 166 W CB -1.981 27.584 29.460 0.175 0.000 0.887 166 W HN 0.922 nan 8.180 nan 0.000 0.537 167 S N 1.956 117.885 115.700 0.383 0.000 2.555 167 S HA 0.387 4.872 4.470 0.024 0.000 0.230 167 S C 0.910 175.589 174.600 0.131 0.000 0.978 167 S CA 2.121 60.444 58.200 0.205 0.000 0.934 167 S CB 0.392 63.709 63.200 0.195 0.000 0.766 167 S HN 1.844 nan 8.310 nan 0.000 0.533 168 G N 1.279 110.177 108.800 0.164 0.000 2.384 168 G HA2 -0.060 3.914 3.960 0.024 0.000 0.200 168 G HA3 -0.060 3.914 3.960 0.024 0.000 0.200 168 G C -0.854 174.062 174.900 0.026 0.000 1.205 168 G CA -0.470 44.673 45.100 0.071 0.000 1.116 168 G HN 0.303 nan 8.290 nan 0.000 0.547 169 I N 2.336 122.879 120.570 -0.044 0.000 2.416 169 I HA 0.339 4.523 4.170 0.024 0.000 0.288 169 I C 0.500 176.466 176.117 -0.251 0.000 1.051 169 I CA -0.162 61.057 61.300 -0.136 0.000 1.375 169 I CB 0.899 38.827 38.000 -0.120 0.000 1.407 169 I HN 0.415 nan 8.210 nan 0.000 0.516 170 Q N 5.129 124.626 119.800 -0.505 0.000 2.241 170 Q HA 0.698 5.052 4.340 0.024 0.000 0.262 170 Q C -0.976 174.718 176.000 -0.509 0.000 1.014 170 Q CA -0.960 54.460 55.803 -0.638 0.000 0.885 170 Q CB 2.887 30.893 28.738 -1.218 0.000 1.311 170 Q HN 0.482 nan 8.270 nan 0.000 0.461 171 L N 1.263 122.312 121.223 -0.290 0.000 2.455 171 L HA 0.696 5.050 4.340 0.024 0.000 0.264 171 L C -1.667 175.237 176.870 0.057 0.000 0.968 171 L CA -0.481 54.309 54.840 -0.083 0.000 0.827 171 L CB 2.037 44.054 42.059 -0.070 0.000 1.317 171 L HN 0.729 nan 8.230 nan 0.000 0.407 172 I N 2.684 123.356 120.570 0.169 0.000 2.775 172 I HA 0.341 4.525 4.170 0.024 0.000 0.295 172 I C -0.961 175.148 176.117 -0.013 0.000 1.287 172 I CA -0.355 61.008 61.300 0.105 0.000 1.029 172 I CB 2.114 40.142 38.000 0.047 0.000 1.282 172 I HN 0.705 nan 8.210 nan 0.000 0.426 173 Q N 5.451 125.057 119.800 -0.323 0.000 2.373 173 Q HA 0.467 4.821 4.340 0.024 0.000 0.255 173 Q C -1.300 174.418 176.000 -0.471 0.000 0.980 173 Q CA -0.083 55.260 55.803 -0.766 0.000 0.882 173 Q CB 1.360 29.505 28.738 -0.987 0.000 1.249 173 Q HN 0.491 nan 8.270 nan 0.000 0.438 174 L N 1.445 122.354 121.223 -0.523 0.000 2.333 174 L HA 0.430 4.784 4.340 0.024 0.000 0.269 174 L C -0.418 176.238 176.870 -0.357 0.000 1.010 174 L CA -1.020 53.599 54.840 -0.368 0.000 0.818 174 L CB 1.671 43.506 42.059 -0.373 0.000 1.306 174 L HN 0.496 nan 8.230 nan 0.000 0.430 175 D N 0.013 120.271 120.400 -0.236 0.000 2.255 175 D HA 0.122 4.776 4.640 0.024 0.000 0.249 175 D C 1.043 177.253 176.300 -0.149 0.000 1.078 175 D CA -0.040 53.852 54.000 -0.180 0.000 0.896 175 D CB 2.125 42.857 40.800 -0.113 0.000 1.194 175 D HN 0.677 nan 8.370 nan 0.000 0.429 176 T N -0.192 114.303 114.554 -0.099 0.000 2.867 176 T HA -0.162 4.202 4.350 0.024 0.000 0.268 176 T C 1.292 176.057 174.700 0.108 0.000 1.057 176 T CA 1.080 63.193 62.100 0.022 0.000 1.136 176 T CB 0.009 68.956 68.868 0.131 0.000 0.874 176 T HN 0.288 nan 8.240 nan 0.000 0.466 177 E N 1.731 121.960 120.200 0.048 0.000 2.028 177 E HA -0.040 4.324 4.350 0.024 0.000 0.190 177 E C 2.631 179.274 176.600 0.071 0.000 0.984 177 E CA 1.770 58.206 56.400 0.060 0.000 0.800 177 E CB -0.518 29.197 29.700 0.025 0.000 0.758 177 E HN 0.803 nan 8.360 nan 0.000 0.448 178 T N -2.221 112.353 114.554 0.033 0.000 3.044 178 T HA 0.078 4.442 4.350 0.024 0.000 0.255 178 T C 0.976 175.706 174.700 0.050 0.000 1.073 178 T CA 0.142 62.269 62.100 0.045 0.000 1.125 178 T CB 0.179 69.052 68.868 0.008 0.000 0.908 178 T HN -0.034 nan 8.240 nan 0.000 0.480 179 M N 0.572 120.159 119.600 -0.023 0.000 2.653 179 M HA -0.119 4.375 4.480 0.024 0.000 0.203 179 M C -0.625 175.684 176.300 0.014 0.000 0.502 179 M CA 0.936 56.190 55.300 -0.078 0.000 0.601 179 M CB -2.150 30.352 32.600 -0.163 0.000 2.228 179 M HN 0.536 nan 8.290 nan 0.000 0.711 180 K N 0.164 120.548 120.400 -0.027 0.000 2.435 180 K HA 0.621 4.955 4.320 0.024 0.000 0.251 180 K C -2.312 174.237 176.600 -0.084 0.000 0.954 180 K CA -1.611 54.661 56.287 -0.024 0.000 0.820 180 K CB 2.727 35.218 32.500 -0.015 0.000 1.292 180 K HN -0.091 nan 8.250 nan 0.000 0.436 181 P HA 0.005 nan 4.420 nan 0.000 0.271 181 P C -0.726 176.517 177.300 -0.095 0.000 1.218 181 P CA -0.156 62.873 63.100 -0.118 0.000 0.780 181 P CB 0.742 32.381 31.700 -0.101 0.000 0.901 182 A N 3.004 125.758 122.820 -0.110 0.000 2.466 182 A HA 0.341 4.675 4.320 0.024 0.000 0.238 182 A C 1.808 179.355 177.584 -0.062 0.000 1.074 182 A CA 0.330 52.317 52.037 -0.083 0.000 0.774 182 A CB -0.443 18.500 19.000 -0.094 0.000 1.015 182 A HN 0.606 nan 8.150 nan 0.000 0.498 183 A N 0.491 123.286 122.820 -0.043 0.000 1.978 183 A HA -0.170 4.164 4.320 0.024 0.000 0.220 183 A C 1.751 179.320 177.584 -0.026 0.000 1.170 183 A CA 1.965 53.986 52.037 -0.026 0.000 0.636 183 A CB -0.391 18.600 19.000 -0.015 0.000 0.810 183 A HN 0.864 nan 8.150 nan 0.000 0.448 184 Q N -0.720 119.058 119.800 -0.036 0.000 2.282 184 Q HA 0.409 4.763 4.340 0.024 0.000 0.206 184 Q C 0.522 176.495 176.000 -0.046 0.000 0.878 184 Q CA -0.010 55.774 55.803 -0.033 0.000 0.944 184 Q CB 0.186 28.906 28.738 -0.031 0.000 1.100 184 Q HN 0.615 nan 8.270 nan 0.000 0.509 185 A N 1.737 124.519 122.820 -0.064 0.000 2.531 185 A HA 0.000 4.334 4.320 0.024 0.000 0.236 185 A C -0.010 177.540 177.584 -0.056 0.000 1.062 185 A CA 0.166 52.153 52.037 -0.083 0.000 0.760 185 A CB 0.243 19.172 19.000 -0.118 0.000 0.995 185 A HN 0.197 nan 8.150 nan 0.000 0.501 186 E N 0.545 120.717 120.200 -0.046 0.000 2.301 186 E HA 0.322 4.686 4.350 0.024 0.000 0.275 186 E C -1.010 175.577 176.600 -0.023 0.000 1.030 186 E CA -0.710 55.675 56.400 -0.025 0.000 0.852 186 E CB 1.412 31.106 29.700 -0.010 0.000 1.060 186 E HN 0.485 nan 8.360 nan 0.000 0.401 187 L N 4.294 125.494 121.223 -0.039 0.000 2.265 187 L HA 0.282 4.636 4.340 0.024 0.000 0.288 187 L C -1.234 175.597 176.870 -0.066 0.000 1.058 187 L CA 0.001 54.796 54.840 -0.074 0.000 0.809 187 L CB 0.372 42.339 42.059 -0.153 0.000 1.179 187 L HN 0.415 nan 8.230 nan 0.000 0.429 188 L N 4.519 125.705 121.223 -0.061 0.000 2.322 188 L HA 0.518 4.872 4.340 0.024 0.000 0.281 188 L C 0.104 176.916 176.870 -0.097 0.000 1.014 188 L CA -0.567 54.243 54.840 -0.050 0.000 0.815 188 L CB 1.769 43.823 42.059 -0.008 0.000 1.247 188 L HN 0.504 nan 8.230 nan 0.000 0.421 189 T N 3.803 118.315 114.554 -0.070 0.000 2.743 189 T HA 0.359 4.723 4.350 0.024 0.000 0.293 189 T C 1.088 175.758 174.700 -0.050 0.000 0.945 189 T CA -0.209 61.845 62.100 -0.075 0.000 1.030 189 T CB 0.803 69.653 68.868 -0.030 0.000 0.912 189 T HN 0.614 nan 8.240 nan 0.000 0.483 190 I N -0.109 120.420 120.570 -0.069 0.000 4.227 190 I HA 0.738 4.922 4.170 0.024 0.000 0.334 190 I C 0.415 176.521 176.117 -0.019 0.000 1.341 190 I CA -0.576 60.710 61.300 -0.023 0.000 1.123 190 I CB 0.424 38.405 38.000 -0.031 0.000 1.097 190 I HN 0.511 nan 8.210 nan 0.000 0.399 191 A N 0.540 123.334 122.820 -0.043 0.000 2.566 191 A HA 0.774 5.108 4.320 0.024 0.000 0.297 191 A C -0.813 176.762 177.584 -0.015 0.000 1.059 191 A CA -0.232 51.793 52.037 -0.020 0.000 0.691 191 A CB 1.642 20.615 19.000 -0.045 0.000 1.282 191 A HN 0.175 nan 8.150 nan 0.000 0.401 192 S N 0.268 115.962 115.700 -0.010 0.000 2.542 192 S HA 0.470 4.954 4.470 0.024 0.000 0.276 192 S C 0.217 174.764 174.600 -0.089 0.000 1.148 192 S CA -0.603 57.570 58.200 -0.044 0.000 0.886 192 S CB 1.135 64.318 63.200 -0.027 0.000 1.109 192 S HN 0.654 nan 8.310 nan 0.000 0.458 193 R N 2.233 122.624 120.500 -0.181 0.000 2.189 193 R HA 0.139 4.493 4.340 0.024 0.000 0.223 193 R C 1.760 177.954 176.300 -0.176 0.000 1.092 193 R CA 1.167 57.097 56.100 -0.283 0.000 0.989 193 R CB -1.135 28.919 30.300 -0.410 0.000 0.876 193 R HN 1.482 nan 8.270 nan 0.000 0.457 194 G N 1.356 110.087 108.800 -0.116 0.000 2.160 194 G HA2 -0.289 3.686 3.960 0.024 0.000 0.251 194 G HA3 -0.289 3.686 3.960 0.024 0.000 0.251 194 G C -0.241 174.612 174.900 -0.079 0.000 1.008 194 G CA 0.633 45.688 45.100 -0.076 0.000 0.724 194 G HN 0.437 nan 8.290 nan 0.000 0.514 195 E N -0.599 119.540 120.200 -0.102 0.000 2.393 195 E HA 0.694 5.058 4.350 0.024 0.000 0.265 195 E C -0.867 175.695 176.600 -0.063 0.000 0.941 195 E CA -1.027 55.323 56.400 -0.084 0.000 0.801 195 E CB 1.433 31.067 29.700 -0.111 0.000 1.313 195 E HN 0.108 nan 8.360 nan 0.000 0.435 196 E N 2.365 122.543 120.200 -0.036 0.000 2.244 196 E HA 0.281 4.645 4.350 0.024 0.000 0.260 196 E C -2.184 174.423 176.600 0.012 0.000 0.884 196 E CA -1.671 54.717 56.400 -0.020 0.000 0.777 196 E CB 1.464 31.149 29.700 -0.025 0.000 1.197 196 E HN 0.437 nan 8.360 nan 0.000 0.416 197 P HA 0.172 nan 4.420 nan 0.000 0.272 197 P C -0.235 177.086 177.300 0.036 0.000 1.240 197 P CA -0.461 62.702 63.100 0.105 0.000 0.791 197 P CB 0.818 32.689 31.700 0.285 0.000 0.978 198 N N 0.427 119.110 118.700 -0.029 0.000 2.918 198 N HA 0.292 5.046 4.740 0.024 0.000 0.247 198 N C -0.503 174.603 175.510 -0.673 0.000 1.117 198 N CA -0.398 52.516 53.050 -0.227 0.000 1.005 198 N CB -0.529 37.883 38.487 -0.124 0.000 1.297 198 N HN 0.452 nan 8.380 nan 0.000 0.513 199 A N 4.160 126.561 122.820 -0.698 0.000 2.981 199 A HA 0.315 4.650 4.320 0.024 0.000 0.280 199 A C 0.087 177.301 177.584 -0.617 0.000 1.743 199 A CA -0.253 51.181 52.037 -1.005 0.000 1.430 199 A CB -0.809 17.822 19.000 -0.615 0.000 1.085 199 A HN 0.711 nan 8.150 nan 0.000 0.597 200 I N 0.783 121.025 120.570 -0.548 0.000 2.692 200 I HA 0.717 4.902 4.170 0.024 0.000 0.293 200 I C -0.404 175.698 176.117 -0.026 0.000 1.200 200 I CA -0.322 60.902 61.300 -0.126 0.000 1.036 200 I CB 2.032 39.991 38.000 -0.068 0.000 1.258 200 I HN 0.598 nan 8.210 nan 0.000 0.421 201 A N 4.687 127.568 122.820 0.102 0.000 2.483 201 A HA 0.768 5.102 4.320 0.024 0.000 0.306 201 A C -0.127 177.489 177.584 0.054 0.000 1.137 201 A CA -0.182 51.958 52.037 0.172 0.000 0.626 201 A CB 0.431 19.658 19.000 0.378 0.000 1.352 201 A HN 2.161 nan 8.150 nan 0.000 0.508 202 A N -0.406 122.431 122.820 0.027 0.000 2.466 202 A HA -0.004 4.330 4.320 0.024 0.000 0.295 202 A C -1.827 175.684 177.584 -0.122 0.000 1.465 202 A CA 0.832 52.703 52.037 -0.277 0.000 0.744 202 A CB -1.970 16.486 19.000 -0.907 0.000 1.098 202 A HN 0.870 nan 8.150 nan 0.000 0.402 203 P HA 0.565 nan 4.420 nan 0.000 0.274 203 P C -0.522 176.869 177.300 0.152 0.000 1.231 203 P CA 0.089 63.217 63.100 0.046 0.000 0.790 203 P CB 0.709 32.404 31.700 -0.008 0.000 0.951 204 F N 2.282 122.263 119.950 0.052 0.000 2.689 204 F HA 0.443 4.984 4.527 0.024 0.000 0.332 204 F C -1.070 174.861 175.800 0.218 0.000 1.209 204 F CA -0.713 57.350 58.000 0.105 0.000 1.028 204 F CB 0.935 39.945 39.000 0.017 0.000 1.291 204 F HN 0.098 nan 8.300 nan 0.000 0.500 205 I N 6.770 127.464 120.570 0.206 0.000 2.412 205 I HA 0.677 4.861 4.170 0.024 0.000 0.296 205 I C -0.713 175.691 176.117 0.478 0.000 0.987 205 I CA -1.203 60.306 61.300 0.349 0.000 1.180 205 I CB 1.747 39.843 38.000 0.159 0.000 1.340 205 I HN 0.422 nan 8.210 nan 0.000 0.455 206 V N 2.867 123.167 119.914 0.642 0.000 2.962 206 V HA 0.578 4.712 4.120 0.024 0.000 0.313 206 V C -0.906 175.487 176.094 0.498 0.000 1.099 206 V CA -0.782 61.881 62.300 0.606 0.000 0.971 206 V CB 1.635 33.889 31.823 0.718 0.000 1.028 206 V HN 0.921 nan 8.190 nan 0.000 0.430 207 C N 4.510 123.964 119.300 0.257 0.000 2.322 207 C HA 0.847 5.321 4.460 0.024 0.000 0.324 207 C C -0.073 174.807 174.990 -0.184 0.000 1.284 207 C CA -0.287 58.712 59.018 -0.031 0.000 1.606 207 C CB 0.427 28.047 27.740 -0.201 0.000 2.251 207 C HN 1.167 nan 8.230 nan 0.000 0.502 208 R N 5.370 125.791 120.500 -0.132 0.000 2.500 208 R HA 0.301 4.655 4.340 0.024 0.000 0.299 208 R C -0.361 175.850 176.300 -0.148 0.000 1.038 208 R CA -0.160 55.738 56.100 -0.336 0.000 0.903 208 R CB 0.245 30.157 30.300 -0.647 0.000 1.177 208 R HN 0.934 nan 8.270 nan 0.000 0.455 209 N N 3.293 121.873 118.700 -0.200 0.000 2.708 209 N HA -0.195 4.559 4.740 0.024 0.000 0.255 209 N C 0.527 175.958 175.510 -0.131 0.000 1.046 209 N CA 1.554 54.531 53.050 -0.121 0.000 0.715 209 N CB -1.095 37.359 38.487 -0.055 0.000 0.895 209 N HN 1.128 nan 8.380 nan 0.000 0.545 210 G N -1.900 106.757 108.800 -0.238 0.000 2.184 210 G HA2 -0.375 3.600 3.960 0.024 0.000 0.264 210 G HA3 -0.375 3.600 3.960 0.024 0.000 0.264 210 G C -0.239 174.337 174.900 -0.540 0.000 0.975 210 G CA 0.802 45.683 45.100 -0.366 0.000 0.642 210 G HN 0.515 nan 8.290 nan 0.000 0.536 211 Y N -0.729 119.370 120.300 -0.335 0.000 2.446 211 Y HA 0.682 5.246 4.550 0.023 0.000 0.338 211 Y C -0.025 175.601 175.900 -0.456 0.000 1.055 211 Y CA -1.305 56.561 58.100 -0.391 0.000 1.101 211 Y CB 1.335 39.541 38.460 -0.423 0.000 1.221 211 Y HN 0.110 nan 8.280 nan 0.000 0.460 212 Y N 2.206 122.485 120.300 -0.035 0.000 2.331 212 Y HA 0.381 4.946 4.550 0.025 0.000 0.338 212 Y C -1.117 174.842 175.900 0.098 0.000 0.976 212 Y CA -0.978 57.183 58.100 0.103 0.000 1.137 212 Y CB 0.608 39.109 38.460 0.067 0.000 1.172 212 Y HN 0.430 nan 8.280 nan 0.000 0.478 213 Y N 3.837 124.382 120.300 0.408 0.000 2.331 213 Y HA 0.408 4.972 4.550 0.023 0.000 0.338 213 Y C -0.520 175.533 175.900 0.255 0.000 0.976 213 Y CA -1.062 57.212 58.100 0.290 0.000 1.137 213 Y CB 1.288 39.918 38.460 0.284 0.000 1.172 213 Y HN 0.450 nan 8.280 nan 0.000 0.478 214 L N 5.360 126.653 121.223 0.117 0.000 2.262 214 L HA 0.559 4.913 4.340 0.024 0.000 0.288 214 L C -1.626 175.184 176.870 -0.100 0.000 1.035 214 L CA -0.406 54.384 54.840 -0.083 0.000 0.820 214 L CB -0.410 41.278 42.059 -0.618 0.000 1.204 214 L HN 0.325 nan 8.230 nan 0.000 0.424 215 F N 5.145 125.131 119.950 0.060 0.000 2.404 215 F HA 0.682 5.223 4.527 0.023 0.000 0.339 215 F C 0.427 176.177 175.800 -0.083 0.000 1.105 215 F CA -0.340 57.649 58.000 -0.018 0.000 1.087 215 F CB 1.658 40.644 39.000 -0.023 0.000 1.143 215 F HN 0.416 nan 8.300 nan 0.000 0.491 216 V N -1.311 118.581 119.914 -0.036 0.000 3.181 216 V HA 0.734 4.868 4.120 0.024 0.000 0.308 216 V C -0.725 175.248 176.094 -0.201 0.000 1.214 216 V CA -0.933 61.311 62.300 -0.093 0.000 1.053 216 V CB 1.811 33.599 31.823 -0.058 0.000 1.069 216 V HN 0.554 nan 8.190 nan 0.000 0.441 217 S N 2.108 117.709 115.700 -0.166 0.000 2.456 217 S HA 0.786 5.270 4.470 0.024 0.000 0.316 217 S C -0.951 173.707 174.600 0.096 0.000 1.089 217 S CA -0.231 57.816 58.200 -0.255 0.000 1.101 217 S CB 0.649 63.467 63.200 -0.637 0.000 0.995 217 S HN 0.527 nan 8.310 nan 0.000 0.468 218 F N 3.009 122.891 119.950 -0.114 0.000 2.379 218 F HA 0.403 4.944 4.527 0.024 0.000 0.332 218 F C 1.237 177.033 175.800 -0.008 0.000 1.096 218 F CA -0.808 57.141 58.000 -0.085 0.000 1.105 218 F CB 0.360 39.302 39.000 -0.098 0.000 1.189 218 F HN 0.601 nan 8.300 nan 0.000 0.515 219 D N 0.186 120.546 120.400 -0.066 0.000 3.455 219 D HA -0.283 4.372 4.640 0.024 0.000 0.216 219 D C -0.939 175.190 176.300 -0.285 0.000 1.510 219 D CA 0.870 54.599 54.000 -0.451 0.000 1.128 219 D CB -0.840 39.757 40.800 -0.338 0.000 0.680 219 D HN 0.184 nan 8.370 nan 0.000 0.828 220 F N 1.237 121.306 119.950 0.197 0.000 2.421 220 F HA 0.476 5.016 4.527 0.022 0.000 0.337 220 F C 1.245 176.812 175.800 -0.388 0.000 1.105 220 F CA -0.985 57.023 58.000 0.014 0.000 1.049 220 F CB 1.089 40.119 39.000 0.049 0.000 1.139 220 F HN 0.632 nan 8.300 nan 0.000 0.479 221 C N -1.106 117.974 119.300 -0.367 0.000 2.548 221 C HA 0.611 5.085 4.460 0.024 0.000 0.412 221 C C 1.029 175.966 174.990 -0.088 0.000 1.588 221 C CA -1.003 57.735 59.018 -0.466 0.000 1.861 221 C CB 0.920 28.517 27.740 -0.238 0.000 1.983 221 C HN 1.081 nan 8.230 nan 0.000 0.497 222 C N -0.261 119.047 119.300 0.013 0.000 4.185 222 C HA -0.132 4.342 4.460 0.024 0.000 0.297 222 C C 0.874 175.737 174.990 -0.212 0.000 1.463 222 C CA 1.131 60.081 59.018 -0.113 0.000 2.032 222 C CB -3.358 24.288 27.740 -0.156 0.000 1.282 222 C HN 0.981 nan 8.230 nan 0.000 0.770 223 R N -0.143 120.151 120.500 -0.343 0.000 2.659 223 R HA 0.427 4.781 4.340 0.024 0.000 0.418 223 R C 1.434 177.563 176.300 -0.286 0.000 1.076 223 R CA 0.407 56.363 56.100 -0.240 0.000 1.093 223 R CB 0.529 30.740 30.300 -0.149 0.000 1.400 223 R HN 0.745 nan 8.270 nan 0.000 0.583 224 G N 2.434 110.993 108.800 -0.403 0.000 2.634 224 G HA2 -0.394 3.580 3.960 0.024 0.000 0.309 224 G HA3 -0.394 3.580 3.960 0.024 0.000 0.309 224 G C 0.881 175.643 174.900 -0.230 0.000 1.265 224 G CA 0.517 45.472 45.100 -0.242 0.000 0.998 224 G HN 0.427 nan 8.290 nan 0.000 0.551 225 I N -1.209 119.321 120.570 -0.067 0.000 3.241 225 I HA 0.206 4.390 4.170 0.024 0.000 0.280 225 I C 1.587 177.684 176.117 -0.032 0.000 1.320 225 I CA 2.195 63.485 61.300 -0.017 0.000 1.413 225 I CB -0.317 37.684 38.000 0.002 0.000 1.060 225 I HN 0.488 nan 8.210 nan 0.000 0.500 226 E N 1.231 121.386 120.200 -0.076 0.000 2.465 226 E HA 0.201 4.565 4.350 0.024 0.000 0.195 226 E C 0.223 176.798 176.600 -0.042 0.000 1.028 226 E CA -0.261 56.115 56.400 -0.041 0.000 0.899 226 E CB 0.483 30.161 29.700 -0.037 0.000 1.032 226 E HN 0.409 nan 8.360 nan 0.000 0.468 227 S N 0.962 116.583 115.700 -0.132 0.000 2.576 227 S HA 0.061 4.545 4.470 0.024 0.000 0.276 227 S C 1.051 175.691 174.600 0.067 0.000 1.339 227 S CA 0.040 58.166 58.200 -0.123 0.000 1.039 227 S CB 0.989 63.913 63.200 -0.461 0.000 0.902 227 S HN 0.331 nan 8.310 nan 0.000 0.516 228 T N -1.249 113.394 114.554 0.147 0.000 3.200 228 T HA 0.231 4.596 4.350 0.024 0.000 0.284 228 T C -0.017 174.814 174.700 0.220 0.000 1.009 228 T CA -0.408 61.793 62.100 0.168 0.000 0.907 228 T CB -0.301 68.662 68.868 0.159 0.000 1.120 228 T HN 0.410 nan 8.240 nan 0.000 0.534 229 Y N 3.061 123.453 120.300 0.154 0.000 2.890 229 Y HA 0.289 4.853 4.550 0.023 0.000 0.341 229 Y C 0.720 176.662 175.900 0.070 0.000 1.269 229 Y CA -0.453 57.722 58.100 0.125 0.000 1.517 229 Y CB 0.298 38.860 38.460 0.169 0.000 1.314 229 Y HN 0.301 nan 8.280 nan 0.000 0.622 230 K N 3.818 124.317 120.400 0.164 0.000 2.523 230 K HA 0.499 4.833 4.320 0.024 0.000 0.257 230 K C -1.451 175.068 176.600 -0.136 0.000 0.932 230 K CA -0.774 55.529 56.287 0.026 0.000 0.812 230 K CB 2.193 34.738 32.500 0.076 0.000 1.326 230 K HN 0.394 nan 8.250 nan 0.000 0.433 231 I N 2.302 122.760 120.570 -0.187 0.000 2.331 231 I HA 0.429 4.614 4.170 0.024 0.000 0.292 231 I C -0.194 175.740 176.117 -0.304 0.000 0.998 231 I CA -0.329 60.821 61.300 -0.250 0.000 1.267 231 I CB 1.503 39.387 38.000 -0.194 0.000 1.386 231 I HN 0.660 nan 8.210 nan 0.000 0.476 232 A N 6.030 128.569 122.820 -0.468 0.000 2.423 232 A HA 0.888 5.223 4.320 0.024 0.000 0.304 232 A C -1.260 176.084 177.584 -0.400 0.000 1.104 232 A CA -0.609 51.088 52.037 -0.568 0.000 0.757 232 A CB 2.197 20.437 19.000 -1.267 0.000 1.313 232 A HN 0.473 nan 8.150 nan 0.000 0.423 233 V N -0.138 119.586 119.914 -0.316 0.000 3.049 233 V HA 0.907 5.041 4.120 0.024 0.000 0.309 233 V C -0.019 176.051 176.094 -0.040 0.000 1.148 233 V CA 0.525 62.644 62.300 -0.303 0.000 0.990 233 V CB 2.297 33.828 31.823 -0.486 0.000 1.039 233 V HN 1.801 nan 8.190 nan 0.000 0.430 234 G N 4.242 113.061 108.800 0.032 0.000 2.690 234 G HA2 0.807 4.781 3.960 0.024 0.000 0.291 234 G HA3 0.807 4.781 3.960 0.024 0.000 0.291 234 G C -1.476 173.537 174.900 0.188 0.000 1.403 234 G CA -0.865 44.371 45.100 0.227 0.000 0.864 234 G HN 1.072 nan 8.290 nan 0.000 0.480 235 R N -1.359 119.204 120.500 0.105 0.000 2.836 235 R HA 0.867 5.221 4.340 0.024 0.000 0.269 235 R C -1.299 174.905 176.300 -0.161 0.000 1.010 235 R CA -0.835 55.139 56.100 -0.210 0.000 0.930 235 R CB 2.008 31.702 30.300 -1.010 0.000 1.218 235 R HN 0.699 nan 8.270 nan 0.000 0.473 236 S N -0.503 115.034 115.700 -0.271 0.000 2.541 236 S HA 0.293 4.778 4.470 0.024 0.000 0.271 236 S C -0.135 174.409 174.600 -0.092 0.000 1.133 236 S CA -0.861 57.135 58.200 -0.339 0.000 0.876 236 S CB 2.059 64.654 63.200 -1.008 0.000 1.105 236 S HN 0.782 nan 8.310 nan 0.000 0.470 237 K N 0.974 121.322 120.400 -0.087 0.000 2.217 237 K HA 0.096 4.430 4.320 0.024 0.000 0.202 237 K C -0.261 176.309 176.600 -0.049 0.000 1.051 237 K CA 0.857 57.041 56.287 -0.172 0.000 0.952 237 K CB 0.024 32.406 32.500 -0.196 0.000 0.736 237 K HN 0.560 nan 8.250 nan 0.000 0.453 238 D N 0.026 120.357 120.400 -0.115 0.000 2.350 238 D HA 0.081 4.735 4.640 0.024 0.000 0.245 238 D C 0.607 176.636 176.300 -0.452 0.000 1.036 238 D CA -0.315 53.581 54.000 -0.174 0.000 0.848 238 D CB 2.103 42.788 40.800 -0.192 0.000 1.307 238 D HN -0.116 nan 8.370 nan 0.000 0.469 239 I N 1.272 121.325 120.570 -0.862 0.000 2.423 239 I HA -0.271 3.913 4.170 0.024 0.000 0.254 239 I C 1.988 177.688 176.117 -0.694 0.000 1.151 239 I CA 1.382 61.993 61.300 -1.148 0.000 1.421 239 I CB 0.195 37.200 38.000 -1.659 0.000 1.079 239 I HN 0.401 nan 8.210 nan 0.000 0.431 240 T N -1.754 112.449 114.554 -0.585 0.000 3.148 240 T HA 0.426 4.790 4.350 0.024 0.000 0.253 240 T C 0.917 175.492 174.700 -0.209 0.000 1.134 240 T CA 0.294 62.181 62.100 -0.356 0.000 1.051 240 T CB -0.250 68.472 68.868 -0.243 0.000 0.959 240 T HN 0.687 nan 8.240 nan 0.000 0.525 241 G N 2.108 110.677 108.800 -0.386 0.000 2.582 241 G HA2 0.028 4.002 3.960 0.024 0.000 0.222 241 G HA3 0.028 4.002 3.960 0.024 0.000 0.222 241 G C -2.980 171.758 174.900 -0.269 0.000 1.311 241 G CA -0.661 44.188 45.100 -0.418 0.000 0.915 241 G HN 0.430 nan 8.290 nan 0.000 0.528 242 P HA 0.462 nan 4.420 nan 0.000 0.281 242 P C -1.026 176.185 177.300 -0.149 0.000 1.252 242 P CA -0.094 62.945 63.100 -0.102 0.000 0.778 242 P CB 0.466 32.146 31.700 -0.033 0.000 0.895 243 Y N 1.585 121.869 120.300 -0.028 0.000 2.335 243 Y HA 0.335 4.899 4.550 0.024 0.000 0.331 243 Y C 1.014 176.924 175.900 0.016 0.000 1.094 243 Y CA 0.136 58.228 58.100 -0.014 0.000 1.253 243 Y CB 1.083 39.529 38.460 -0.024 0.000 1.203 243 Y HN 0.157 nan 8.280 nan 0.000 0.508 244 V N 3.779 123.793 119.914 0.166 0.000 3.007 244 V HA 0.450 4.584 4.120 0.024 0.000 0.311 244 V C -0.961 175.271 176.094 0.230 0.000 1.120 244 V CA -0.775 61.615 62.300 0.150 0.000 0.980 244 V CB 2.123 34.008 31.823 0.104 0.000 1.033 244 V HN 0.896 nan 8.190 nan 0.000 0.429 245 D N 3.197 123.680 120.400 0.138 0.000 2.506 245 D HA 0.288 4.942 4.640 0.024 0.000 0.272 245 D C 0.761 176.969 176.300 -0.153 0.000 1.214 245 D CA -0.315 53.706 54.000 0.035 0.000 1.067 245 D CB 0.590 41.345 40.800 -0.075 0.000 1.117 245 D HN 0.455 nan 8.370 nan 0.000 0.578 246 K N -0.880 119.107 120.400 -0.689 0.000 2.211 246 K HA -0.127 4.208 4.320 0.024 0.000 0.204 246 K C 1.038 177.465 176.600 -0.288 0.000 1.047 246 K CA 1.271 57.096 56.287 -0.769 0.000 0.935 246 K CB -0.410 31.509 32.500 -0.968 0.000 0.728 246 K HN 0.424 nan 8.250 nan 0.000 0.452 247 N N -0.779 117.806 118.700 -0.192 0.000 2.336 247 N HA 0.016 4.771 4.740 0.024 0.000 0.189 247 N C 0.642 176.129 175.510 -0.039 0.000 1.113 247 N CA 0.260 53.250 53.050 -0.100 0.000 0.858 247 N CB 0.927 39.361 38.487 -0.089 0.000 0.970 247 N HN 0.269 nan 8.380 nan 0.000 0.471 248 G N 0.377 109.172 108.800 -0.009 0.000 2.176 248 G HA2 -0.259 3.715 3.960 0.024 0.000 0.253 248 G HA3 -0.259 3.715 3.960 0.024 0.000 0.253 248 G C 0.053 174.967 174.900 0.023 0.000 0.979 248 G CA -0.093 45.022 45.100 0.025 0.000 0.641 248 G HN 0.138 nan 8.290 nan 0.000 0.530 249 V N 1.407 121.329 119.914 0.013 0.000 2.583 249 V HA 0.578 4.712 4.120 0.024 0.000 0.287 249 V C 1.268 177.387 176.094 0.041 0.000 1.051 249 V CA 0.343 62.654 62.300 0.018 0.000 1.010 249 V CB 1.572 33.400 31.823 0.007 0.000 0.988 249 V HN 0.646 nan 8.190 nan 0.000 0.478 250 S N 4.726 120.450 115.700 0.039 0.000 2.549 250 S HA 0.188 4.672 4.470 0.024 0.000 0.283 250 S C 1.067 175.707 174.600 0.066 0.000 1.320 250 S CA -0.397 57.836 58.200 0.055 0.000 1.058 250 S CB 0.380 63.604 63.200 0.039 0.000 0.882 250 S HN 0.674 nan 8.310 nan 0.000 0.498 251 M N 4.145 123.802 119.600 0.095 0.000 2.630 251 M HA -0.004 4.490 4.480 0.024 0.000 0.254 251 M C 1.238 177.575 176.300 0.063 0.000 1.092 251 M CA 0.634 55.993 55.300 0.098 0.000 1.087 251 M CB -0.155 32.509 32.600 0.105 0.000 1.453 251 M HN 0.645 nan 8.290 nan 0.000 0.509 252 M N -0.361 119.267 119.600 0.047 0.000 2.558 252 M HA -0.004 4.490 4.480 0.024 0.000 0.255 252 M C 0.778 177.080 176.300 0.004 0.000 1.113 252 M CA 1.058 56.371 55.300 0.022 0.000 1.097 252 M CB -0.054 32.560 32.600 0.023 0.000 1.426 252 M HN 0.182 nan 8.290 nan 0.000 0.488 253 Q N -0.389 119.415 119.800 0.006 0.000 2.155 253 Q HA 0.396 4.751 4.340 0.024 0.000 0.273 253 Q C 0.873 176.857 176.000 -0.026 0.000 0.857 253 Q CA 0.238 56.034 55.803 -0.012 0.000 1.116 253 Q CB 0.533 29.268 28.738 -0.004 0.000 1.209 253 Q HN 0.619 nan 8.270 nan 0.000 0.460 254 G N 0.062 108.840 108.800 -0.036 0.000 2.176 254 G HA2 -0.241 3.733 3.960 0.024 0.000 0.253 254 G HA3 -0.241 3.733 3.960 0.024 0.000 0.253 254 G C 0.527 175.449 174.900 0.038 0.000 0.979 254 G CA -0.197 44.859 45.100 -0.073 0.000 0.641 254 G HN 0.575 nan 8.290 nan 0.000 0.530 255 G N -0.332 108.513 108.800 0.075 0.000 2.544 255 G HA2 0.692 4.667 3.960 0.024 0.000 0.242 255 G HA3 0.692 4.667 3.960 0.024 0.000 0.242 255 G C 0.509 175.521 174.900 0.187 0.000 1.247 255 G CA 0.543 45.703 45.100 0.100 0.000 0.840 255 G HN 1.795 nan 8.290 nan 0.000 0.578 256 G N -0.463 108.403 108.800 0.110 0.000 2.046 256 G HA2 0.397 4.371 3.960 0.024 0.000 0.245 256 G HA3 0.397 4.371 3.960 0.024 0.000 0.245 256 G C -0.639 174.213 174.900 -0.081 0.000 1.723 256 G CA -0.723 44.385 45.100 0.013 0.000 0.909 256 G HN 0.694 nan 8.290 nan 0.000 0.737 257 T N 4.145 118.606 114.554 -0.155 0.000 2.729 257 T HA 0.374 4.738 4.350 0.024 0.000 0.296 257 T C 1.141 175.729 174.700 -0.188 0.000 0.928 257 T CA -0.378 61.605 62.100 -0.195 0.000 1.045 257 T CB 0.545 69.230 68.868 -0.306 0.000 0.902 257 T HN 0.393 nan 8.240 nan 0.000 0.500 258 I N 4.922 125.400 120.570 -0.153 0.000 2.587 258 I HA 0.021 4.205 4.170 0.024 0.000 0.284 258 I C 1.025 177.074 176.117 -0.113 0.000 1.134 258 I CA -0.143 61.071 61.300 -0.144 0.000 1.410 258 I CB 0.455 38.407 38.000 -0.080 0.000 1.392 258 I HN 0.571 nan 8.210 nan 0.000 0.545 259 L N 4.709 125.862 121.223 -0.116 0.000 2.354 259 L HA 0.209 4.563 4.340 0.024 0.000 0.212 259 L C 0.314 177.140 176.870 -0.073 0.000 1.091 259 L CA 1.222 56.015 54.840 -0.079 0.000 0.828 259 L CB -0.106 41.915 42.059 -0.063 0.000 0.973 259 L HN 0.636 nan 8.230 nan 0.000 0.461 260 D N -1.518 118.833 120.400 -0.082 0.000 2.795 260 D HA 0.093 4.747 4.640 0.024 0.000 0.206 260 D C -0.116 176.159 176.300 -0.042 0.000 1.278 260 D CA -0.027 53.936 54.000 -0.062 0.000 0.839 260 D CB 1.150 41.897 40.800 -0.089 0.000 1.700 260 D HN 0.299 nan 8.370 nan 0.000 0.549 261 E N 2.574 122.770 120.200 -0.007 0.000 2.526 261 E HA 0.451 4.815 4.350 0.024 0.000 0.208 261 E C 1.000 177.634 176.600 0.057 0.000 0.997 261 E CA -0.049 56.367 56.400 0.025 0.000 0.961 261 E CB 0.458 30.174 29.700 0.027 0.000 1.030 261 E HN 0.629 nan 8.360 nan 0.000 0.483 262 G N 1.392 110.224 108.800 0.054 0.000 2.725 262 G HA2 -0.224 3.750 3.960 0.024 0.000 0.220 262 G HA3 -0.224 3.750 3.960 0.024 0.000 0.220 262 G C -0.590 174.366 174.900 0.092 0.000 1.357 262 G CA -0.221 44.937 45.100 0.098 0.000 0.866 262 G HN 0.647 nan 8.290 nan 0.000 0.548 263 N N -2.378 116.391 118.700 0.114 0.000 3.439 263 N HA 0.501 5.255 4.740 0.024 0.000 0.313 263 N C 0.078 175.621 175.510 0.056 0.000 1.598 263 N CA 0.015 53.109 53.050 0.074 0.000 0.830 263 N CB 0.302 38.829 38.487 0.067 0.000 1.849 263 N HN 0.311 nan 8.380 nan 0.000 0.598 264 D N -1.147 119.264 120.400 0.018 0.000 2.378 264 D HA -0.050 4.604 4.640 0.024 0.000 0.227 264 D C 0.868 177.131 176.300 -0.062 0.000 1.012 264 D CA 0.538 54.532 54.000 -0.010 0.000 0.905 264 D CB 0.334 41.124 40.800 -0.017 0.000 0.895 264 D HN 0.359 nan 8.370 nan 0.000 0.532 265 R N -0.602 119.835 120.500 -0.104 0.000 2.140 265 R HA 0.021 4.375 4.340 0.024 0.000 0.200 265 R C -0.215 175.834 176.300 -0.418 0.000 1.069 265 R CA 0.250 56.167 56.100 -0.305 0.000 1.088 265 R CB 0.191 30.258 30.300 -0.388 0.000 1.012 265 R HN 0.023 nan 8.270 nan 0.000 0.500 266 W N 2.607 123.918 121.300 0.019 0.000 2.298 266 W HA 0.424 5.098 4.660 0.023 0.000 0.327 266 W C -0.371 176.180 176.519 0.054 0.000 0.988 266 W CA -0.870 56.487 57.345 0.020 0.000 1.448 266 W CB 0.830 30.282 29.460 -0.014 0.000 1.243 266 W HN -0.117 nan 8.180 nan 0.000 0.388 267 I N 2.876 123.633 120.570 0.311 0.000 2.519 267 I HA 0.182 4.366 4.170 0.024 0.000 0.287 267 I C 1.394 177.744 176.117 0.388 0.000 1.047 267 I CA -0.237 61.231 61.300 0.280 0.000 1.381 267 I CB 0.304 38.441 38.000 0.229 0.000 1.417 267 I HN 0.729 nan 8.210 nan 0.000 0.540 268 G N 7.725 116.714 108.800 0.315 0.000 2.196 268 G HA2 -0.173 3.801 3.960 0.024 0.000 0.261 268 G HA3 -0.173 3.801 3.960 0.024 0.000 0.261 268 G C -2.333 172.785 174.900 0.364 0.000 0.832 268 G CA -0.642 44.683 45.100 0.376 0.000 1.246 268 G HN 0.490 nan 8.290 nan 0.000 0.383 269 P HA 0.484 nan 4.420 nan 0.000 0.276 269 P C 0.616 177.809 177.300 -0.179 0.000 1.235 269 P CA 0.792 63.849 63.100 -0.072 0.000 0.772 269 P CB 1.715 33.351 31.700 -0.106 0.000 0.871 270 G N 1.079 109.600 108.800 -0.466 0.000 2.600 270 G HA2 0.374 4.348 3.960 0.024 0.000 0.293 270 G HA3 0.374 4.348 3.960 0.024 0.000 0.293 270 G C -1.286 173.188 174.900 -0.710 0.000 1.408 270 G CA -0.867 43.788 45.100 -0.742 0.000 0.782 270 G HN 0.608 nan 8.290 nan 0.000 0.482 271 H N -1.444 117.215 119.070 -0.685 0.000 2.740 271 H HA -0.187 4.382 4.556 0.023 0.000 0.327 271 H C 0.839 176.000 175.328 -0.279 0.000 1.077 271 H CA 0.512 56.374 56.048 -0.310 0.000 1.088 271 H CB -1.411 28.298 29.762 -0.089 0.000 1.619 271 H HN 0.961 nan 8.280 nan 0.000 0.386 272 C N 1.104 120.253 119.300 -0.251 0.000 2.347 272 C HA 0.953 5.427 4.460 0.024 0.000 0.366 272 C C 0.675 175.375 174.990 -0.484 0.000 1.241 272 C CA -0.117 58.693 59.018 -0.346 0.000 2.360 272 C CB 1.314 28.806 27.740 -0.414 0.000 2.290 272 C HN 0.977 nan 8.230 nan 0.000 0.587 273 A N 1.029 123.374 122.820 -0.793 0.000 2.455 273 A HA 0.733 5.068 4.320 0.024 0.000 0.300 273 A C -1.147 175.486 177.584 -1.586 0.000 1.040 273 A CA -0.392 50.698 52.037 -1.578 0.000 0.697 273 A CB 1.287 19.850 19.000 -0.729 0.000 1.265 273 A HN 1.264 nan 8.150 nan 0.000 0.407 274 V N 2.540 121.228 119.914 -2.045 0.000 2.495 274 V HA 0.614 4.748 4.120 0.024 0.000 0.298 274 V C -1.277 174.197 176.094 -1.033 0.000 1.031 274 V CA -0.374 61.173 62.300 -1.255 0.000 0.871 274 V CB 1.041 32.257 31.823 -1.012 0.000 0.988 274 V HN 0.786 nan 8.190 nan 0.000 0.432 275 Y N 3.522 123.564 120.300 -0.431 0.000 2.512 275 Y HA 0.752 5.316 4.550 0.023 0.000 0.348 275 Y C -0.518 175.212 175.900 -0.283 0.000 0.990 275 Y CA -1.007 56.990 58.100 -0.172 0.000 1.033 275 Y CB 1.916 40.190 38.460 -0.309 0.000 1.259 275 Y HN 0.490 nan 8.280 nan 0.000 0.461 276 F N 0.336 120.446 119.950 0.267 0.000 2.575 276 F HA 0.725 5.266 4.527 0.023 0.000 0.330 276 F C 0.026 175.936 175.800 0.183 0.000 1.056 276 F CA -0.894 57.235 58.000 0.216 0.000 0.964 276 F CB 2.274 41.322 39.000 0.081 0.000 1.258 276 F HN 0.294 nan 8.300 nan 0.000 0.484 277 S N 0.780 116.579 115.700 0.165 0.000 2.481 277 S HA 0.507 4.991 4.470 0.024 0.000 0.262 277 S C -0.146 174.387 174.600 -0.112 0.000 1.061 277 S CA 0.028 58.160 58.200 -0.114 0.000 1.039 277 S CB 0.118 62.901 63.200 -0.695 0.000 1.170 277 S HN 1.522 nan 8.310 nan 0.000 0.437 278 G N 3.010 111.798 108.800 -0.020 0.000 2.561 278 G HA2 -0.297 3.677 3.960 0.024 0.000 0.289 278 G HA3 -0.297 3.677 3.960 0.024 0.000 0.289 278 G C 0.884 175.795 174.900 0.019 0.000 1.169 278 G CA 0.989 46.078 45.100 -0.017 0.000 0.980 278 G HN 1.857 nan 8.290 nan 0.000 0.550 279 V N -0.812 119.112 119.914 0.017 0.000 3.650 279 V HA 0.515 4.649 4.120 0.024 0.000 0.271 279 V C 1.498 177.618 176.094 0.043 0.000 1.281 279 V CA 1.315 63.664 62.300 0.081 0.000 1.120 279 V CB -0.282 31.625 31.823 0.140 0.000 0.856 279 V HN 1.808 nan 8.190 nan 0.000 0.443 280 S N 0.685 116.239 115.700 -0.242 0.000 2.645 280 S HA 0.853 5.337 4.470 0.024 0.000 0.266 280 S C -0.140 174.245 174.600 -0.358 0.000 1.258 280 S CA 0.197 57.854 58.200 -0.905 0.000 0.990 280 S CB 1.675 64.273 63.200 -1.004 0.000 0.967 280 S HN 1.638 nan 8.310 nan 0.000 0.556 281 A N 0.636 123.185 122.820 -0.452 0.000 2.610 281 A HA 0.750 5.084 4.320 0.024 0.000 0.291 281 A C -0.879 176.413 177.584 -0.488 0.000 1.086 281 A CA -0.940 50.894 52.037 -0.338 0.000 0.677 281 A CB 0.809 19.452 19.000 -0.595 0.000 1.278 281 A HN 1.544 nan 8.150 nan 0.000 0.414 282 I N -1.421 118.681 120.570 -0.780 0.000 2.865 282 I HA 0.862 5.046 4.170 0.024 0.000 0.302 282 I C -1.399 174.262 176.117 -0.759 0.000 1.140 282 I CA -1.150 59.627 61.300 -0.872 0.000 1.021 282 I CB 2.035 39.246 38.000 -1.315 0.000 1.233 282 I HN 0.614 nan 8.210 nan 0.000 0.427 283 L N 4.919 125.729 121.223 -0.687 0.000 2.333 283 L HA 0.755 5.109 4.340 0.024 0.000 0.280 283 L C -1.114 175.408 176.870 -0.579 0.000 1.004 283 L CA -0.398 54.059 54.840 -0.639 0.000 0.820 283 L CB 1.769 43.505 42.059 -0.539 0.000 1.247 283 L HN 0.546 nan 8.230 nan 0.000 0.416 284 V N 6.147 125.740 119.914 -0.534 0.000 2.555 284 V HA 0.709 4.843 4.120 0.024 0.000 0.302 284 V C -0.434 175.432 176.094 -0.381 0.000 1.038 284 V CA -0.555 61.493 62.300 -0.420 0.000 0.887 284 V CB 1.705 33.368 31.823 -0.267 0.000 0.991 284 V HN 1.024 nan 8.190 nan 0.000 0.434 285 N N 1.827 120.312 118.700 -0.359 0.000 3.339 285 N HA 0.315 5.069 4.740 0.024 0.000 0.275 285 N C -1.629 173.670 175.510 -0.352 0.000 1.514 285 N CA -0.748 52.090 53.050 -0.352 0.000 0.879 285 N CB 1.790 40.034 38.487 -0.405 0.000 1.557 285 N HN 0.790 nan 8.380 nan 0.000 0.524 286 H N -1.650 117.195 119.070 -0.375 0.000 2.771 286 H HA 0.889 5.459 4.556 0.023 0.000 0.367 286 H C -1.523 173.521 175.328 -0.472 0.000 1.172 286 H CA -0.964 54.792 56.048 -0.488 0.000 1.186 286 H CB 2.243 31.641 29.762 -0.606 0.000 1.790 286 H HN 0.890 nan 8.280 nan 0.000 0.556 287 A N 1.597 124.242 122.820 -0.291 0.000 2.594 287 A HA 0.461 4.795 4.320 0.024 0.000 0.295 287 A C -2.070 175.422 177.584 -0.154 0.000 1.071 287 A CA -0.836 51.091 52.037 -0.183 0.000 0.685 287 A CB 1.220 20.167 19.000 -0.088 0.000 1.285 287 A HN 0.604 nan 8.150 nan 0.000 0.405 288 Y N 1.128 121.577 120.300 0.249 0.000 2.336 288 Y HA 0.304 4.868 4.550 0.023 0.000 0.335 288 Y C 0.526 176.562 175.900 0.227 0.000 1.046 288 Y CA -0.134 58.076 58.100 0.183 0.000 1.198 288 Y CB 0.903 39.438 38.460 0.125 0.000 1.182 288 Y HN 0.635 nan 8.280 nan 0.000 0.502 289 D N 3.028 123.600 120.400 0.286 0.000 2.359 289 D HA 0.146 4.800 4.640 0.024 0.000 0.250 289 D C 0.861 177.146 176.300 -0.026 0.000 1.264 289 D CA 0.215 54.255 54.000 0.067 0.000 0.911 289 D CB 1.112 41.965 40.800 0.088 0.000 1.056 289 D HN 0.763 nan 8.370 nan 0.000 0.499 290 A N 4.287 127.040 122.820 -0.112 0.000 2.070 290 A HA -0.101 4.233 4.320 0.024 0.000 0.220 290 A C 2.049 179.573 177.584 -0.101 0.000 1.159 290 A CA 0.799 52.787 52.037 -0.082 0.000 0.656 290 A CB -0.156 18.783 19.000 -0.102 0.000 0.800 290 A HN 0.700 nan 8.150 nan 0.000 0.453 291 L N -2.000 119.125 121.223 -0.164 0.000 2.592 291 L HA 0.179 4.533 4.340 0.024 0.000 0.227 291 L C 1.238 178.070 176.870 -0.063 0.000 1.127 291 L CA 0.478 55.244 54.840 -0.123 0.000 0.884 291 L CB 0.115 42.070 42.059 -0.173 0.000 1.065 291 L HN 0.269 nan 8.230 nan 0.000 0.457 292 K N 0.949 121.328 120.400 -0.035 0.000 3.253 292 K HA 0.160 4.494 4.320 0.024 0.000 0.174 292 K C -0.238 176.391 176.600 0.048 0.000 1.071 292 K CA -0.196 56.102 56.287 0.018 0.000 0.836 292 K CB 0.144 32.670 32.500 0.044 0.000 0.922 292 K HN 0.006 nan 8.250 nan 0.000 0.565 293 N N 0.849 119.569 118.700 0.034 0.000 2.708 293 N HA -0.210 4.544 4.740 0.024 0.000 0.249 293 N C 0.464 176.015 175.510 0.068 0.000 1.097 293 N CA 1.456 54.533 53.050 0.045 0.000 0.710 293 N CB -1.357 37.162 38.487 0.053 0.000 1.032 293 N HN 0.856 nan 8.380 nan 0.000 0.551 294 G N -0.387 108.461 108.800 0.080 0.000 2.179 294 G HA2 -0.353 3.621 3.960 0.024 0.000 0.257 294 G HA3 -0.353 3.621 3.960 0.024 0.000 0.257 294 G C -0.086 174.944 174.900 0.217 0.000 1.010 294 G CA 0.686 45.873 45.100 0.144 0.000 0.736 294 G HN 0.651 nan 8.290 nan 0.000 0.513 295 E N 1.601 121.890 120.200 0.148 0.000 2.376 295 E HA 0.243 4.607 4.350 0.024 0.000 0.266 295 E C -1.845 174.703 176.600 -0.086 0.000 1.009 295 E CA -1.317 55.136 56.400 0.088 0.000 0.902 295 E CB 0.844 30.626 29.700 0.136 0.000 0.972 295 E HN 0.248 nan 8.360 nan 0.000 0.439 296 P HA -0.030 nan 4.420 nan 0.000 0.267 296 P C -0.871 175.999 177.300 -0.716 0.000 1.209 296 P CA 0.105 62.774 63.100 -0.719 0.000 0.763 296 P CB 0.730 31.856 31.700 -0.957 0.000 0.816 297 T N 4.038 118.326 114.554 -0.443 0.000 2.848 297 T HA 0.282 4.646 4.350 0.024 0.000 0.285 297 T C -0.047 174.410 174.700 -0.406 0.000 0.995 297 T CA -0.644 61.256 62.100 -0.334 0.000 0.970 297 T CB 1.113 69.929 68.868 -0.087 0.000 0.976 297 T HN 0.229 nan 8.240 nan 0.000 0.441 298 L N 3.638 124.630 121.223 -0.385 0.000 2.499 298 L HA 0.252 4.606 4.340 0.024 0.000 0.273 298 L C -0.198 176.408 176.870 -0.440 0.000 1.195 298 L CA 0.872 55.467 54.840 -0.409 0.000 0.882 298 L CB 0.037 41.835 42.059 -0.435 0.000 1.133 298 L HN 0.609 nan 8.230 nan 0.000 0.483 299 Q N 6.120 125.650 119.800 -0.450 0.000 2.347 299 Q HA 0.619 4.973 4.340 0.024 0.000 0.271 299 Q C -1.376 174.368 176.000 -0.428 0.000 1.064 299 Q CA -0.577 54.944 55.803 -0.471 0.000 0.800 299 Q CB 2.649 31.058 28.738 -0.548 0.000 1.304 299 Q HN 0.622 nan 8.270 nan 0.000 0.438 300 I N 2.233 122.563 120.570 -0.400 0.000 2.512 300 I HA 0.496 4.681 4.170 0.024 0.000 0.287 300 I C -0.809 174.987 176.117 -0.535 0.000 1.069 300 I CA -0.518 60.462 61.300 -0.535 0.000 1.056 300 I CB 1.851 39.491 38.000 -0.599 0.000 1.229 300 I HN 0.386 nan 8.210 nan 0.000 0.429 301 R N 6.317 126.458 120.500 -0.598 0.000 2.725 301 R HA 0.502 4.856 4.340 0.024 0.000 0.277 301 R C -2.795 173.205 176.300 -0.500 0.000 0.987 301 R CA -1.784 54.053 56.100 -0.438 0.000 0.901 301 R CB 2.531 32.659 30.300 -0.286 0.000 1.207 301 R HN 0.268 nan 8.270 nan 0.000 0.463 302 P HA 0.024 nan 4.420 nan 0.000 0.271 302 P C -1.090 176.040 177.300 -0.282 0.000 1.216 302 P CA -0.288 62.691 63.100 -0.201 0.000 0.776 302 P CB 0.903 32.690 31.700 0.144 0.000 0.881 303 L N 4.990 125.989 121.223 -0.374 0.000 2.325 303 L HA 0.445 4.800 4.340 0.024 0.000 0.281 303 L C -0.925 175.615 176.870 -0.550 0.000 1.004 303 L CA -0.849 53.704 54.840 -0.477 0.000 0.823 303 L CB 0.562 42.291 42.059 -0.550 0.000 1.236 303 L HN 0.226 nan 8.230 nan 0.000 0.415 304 Y N 2.857 122.757 120.300 -0.667 0.000 2.519 304 Y HA 0.621 5.185 4.550 0.024 0.000 0.324 304 Y C -0.916 174.435 175.900 -0.916 0.000 1.214 304 Y CA 0.055 57.742 58.100 -0.689 0.000 1.260 304 Y CB 1.394 39.210 38.460 -1.073 0.000 1.311 304 Y HN 0.507 nan 8.280 nan 0.000 0.505 305 W N 0.954 122.295 121.300 0.069 0.000 2.839 305 W HA 0.336 5.010 4.660 0.023 0.000 0.334 305 W C -1.005 175.802 176.519 0.480 0.000 1.064 305 W CA -1.012 56.500 57.345 0.278 0.000 1.236 305 W CB 0.948 30.514 29.460 0.177 0.000 1.405 305 W HN 0.458 nan 8.180 nan 0.000 0.478 306 D N -0.008 120.800 120.400 0.679 0.000 2.433 306 D HA 0.026 4.680 4.640 0.024 0.000 0.255 306 D C 1.228 177.720 176.300 0.320 0.000 1.226 306 D CA -0.097 54.153 54.000 0.417 0.000 1.015 306 D CB 0.657 41.582 40.800 0.207 0.000 1.091 306 D HN 0.483 nan 8.370 nan 0.000 0.527 307 D N -0.588 119.940 120.400 0.214 0.000 2.263 307 D HA -0.228 4.427 4.640 0.024 0.000 0.208 307 D C 0.764 177.164 176.300 0.167 0.000 0.971 307 D CA 1.004 55.106 54.000 0.170 0.000 0.867 307 D CB -0.331 40.540 40.800 0.119 0.000 0.929 307 D HN 0.690 nan 8.370 nan 0.000 0.492 308 E N -0.259 120.064 120.200 0.205 0.000 2.489 308 E HA 0.236 4.601 4.350 0.024 0.000 0.193 308 E C 1.078 177.764 176.600 0.144 0.000 1.057 308 E CA 0.318 56.845 56.400 0.212 0.000 0.866 308 E CB 0.167 30.055 29.700 0.313 0.000 0.916 308 E HN 0.487 nan 8.360 nan 0.000 0.500 309 G N 1.143 110.052 108.800 0.182 0.000 2.141 309 G HA2 -0.242 3.732 3.960 0.024 0.000 0.242 309 G HA3 -0.242 3.732 3.960 0.024 0.000 0.242 309 G C -0.489 174.500 174.900 0.149 0.000 0.982 309 G CA -0.205 44.968 45.100 0.123 0.000 0.662 309 G HN 0.192 nan 8.290 nan 0.000 0.527 310 W N 1.743 123.250 121.300 0.346 0.000 2.417 310 W HA 0.572 5.246 4.660 0.023 0.000 0.317 310 W C -1.465 175.177 176.519 0.204 0.000 1.121 310 W CA -2.289 55.231 57.345 0.292 0.000 1.208 310 W CB 1.332 30.877 29.460 0.142 0.000 1.253 310 W HN -0.034 nan 8.180 nan 0.000 0.533 311 P HA 0.138 nan 4.420 nan 0.000 0.274 311 P C -1.444 175.800 177.300 -0.093 0.000 1.237 311 P CA 0.093 62.812 63.100 -0.635 0.000 0.793 311 P CB 1.061 32.080 31.700 -1.135 0.000 0.977 312 Y N -1.455 118.639 120.300 -0.344 0.000 2.465 312 Y HA 0.490 5.054 4.550 0.023 0.000 0.323 312 Y C -1.662 174.161 175.900 -0.128 0.000 1.191 312 Y CA -1.321 56.681 58.100 -0.163 0.000 1.082 312 Y CB 0.157 38.572 38.460 -0.074 0.000 1.334 312 Y HN 0.084 nan 8.280 nan 0.000 0.449 313 L N 4.399 125.584 121.223 -0.063 0.000 2.349 313 L HA 0.456 4.810 4.340 0.024 0.000 0.275 313 L C 0.700 177.589 176.870 0.032 0.000 1.115 313 L CA -0.549 54.234 54.840 -0.095 0.000 0.820 313 L CB 1.271 43.271 42.059 -0.099 0.000 1.135 313 L HN 0.892 nan 8.230 nan 0.000 0.445 314 S N 2.077 117.810 115.700 0.056 0.000 2.579 314 S HA 0.334 4.818 4.470 0.024 0.000 0.275 314 S C 0.161 174.786 174.600 0.040 0.000 1.345 314 S CA -0.994 57.237 58.200 0.053 0.000 1.031 314 S CB 1.190 64.436 63.200 0.077 0.000 0.892 314 S HN 0.291 nan 8.310 nan 0.000 0.529 315 V N 0.000 119.928 119.914 0.023 0.000 2.409 315 V HA 0.000 4.134 4.120 0.024 0.000 0.244 315 V CA 0.000 62.311 62.300 0.018 0.000 1.235 315 V CB 0.000 31.826 31.823 0.006 0.000 1.184 315 V HN 0.000 nan 8.190 nan 0.000 0.556